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 1xa0_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAFQAFVVNK TETEFTAGVQ TISXDDLPEG DVLVRVHYSS VNYKDGLASI DATA SEQUENCE PDGKIVKTXP FVPGIDLAGV VVSSQHPXXX EGDEVIATGY EIGVTHFGGY DATA SEQUENCE SEYARLHGEW LVPLPKGLTL KEAXAIGTAG FTAALSIHRL EEHGLTPERG DATA SEQUENCE PVLVTGATGG VGSLAVSXLA KRGYTVEAST GKAAEHDYLR VLGAKEVLAX DATA SEQUENCE XXXXXERIRP LDKQRWAAAV DPVGGRTLAT VLSRXRYGGA VAVSGLTGGA DATA SEQUENCE EVPTTVHPFI LRGVSLLGID SVYCPXDLRL RIWERLAGDL KPDLERIAQE DATA SEQUENCE ISLAELPQAL KRILRGELRG RTVVRL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.702 174.600 0.171 0.000 1.055 2 S CA 0.000 58.268 58.200 0.114 0.000 1.107 2 S CB 0.000 63.251 63.200 0.084 0.000 0.593 3 A N 1.777 124.738 122.820 0.236 0.000 2.741 3 A HA 0.647 4.967 4.320 0.000 0.000 0.298 3 A C -0.751 176.953 177.584 0.199 0.000 1.153 3 A CA -0.644 51.470 52.037 0.130 0.000 0.816 3 A CB -0.110 18.918 19.000 0.047 0.000 1.396 3 A HN 0.557 nan 8.150 nan 0.000 0.407 4 F N -0.211 119.811 119.950 0.119 0.000 2.585 4 F HA 0.796 5.323 4.527 0.000 0.000 0.350 4 F C 0.205 176.050 175.800 0.075 0.000 1.074 4 F CA -1.212 56.862 58.000 0.124 0.000 1.032 4 F CB 0.691 39.831 39.000 0.233 0.000 1.330 4 F HN 0.393 nan 8.300 nan 0.000 0.495 5 Q N 0.835 120.747 119.800 0.188 0.000 2.230 5 Q HA 0.704 5.044 4.340 0.000 0.000 0.248 5 Q C -0.835 175.231 176.000 0.109 0.000 0.915 5 Q CA -0.757 55.084 55.803 0.064 0.000 0.900 5 Q CB 1.822 30.602 28.738 0.069 0.000 1.229 5 Q HN 0.963 nan 8.270 nan 0.000 0.439 6 A N 1.618 124.458 122.820 0.032 0.000 2.612 6 A HA 0.560 4.880 4.320 0.000 0.000 0.293 6 A C -1.907 175.727 177.584 0.083 0.000 1.075 6 A CA -0.701 51.386 52.037 0.083 0.000 0.680 6 A CB 1.103 20.119 19.000 0.026 0.000 1.279 6 A HN 0.609 nan 8.150 nan 0.000 0.411 7 F N 2.143 122.083 119.950 -0.017 0.000 2.391 7 F HA 0.603 5.130 4.527 0.000 0.000 0.359 7 F C -0.618 175.138 175.800 -0.074 0.000 1.122 7 F CA -0.410 57.562 58.000 -0.047 0.000 1.120 7 F CB 1.112 40.086 39.000 -0.044 0.000 1.142 7 F HN 0.307 nan 8.300 nan 0.000 0.483 8 V N 7.389 126.926 119.914 -0.628 0.000 2.448 8 V HA 0.419 4.539 4.120 0.000 0.000 0.295 8 V C -0.574 175.138 176.094 -0.637 0.000 1.025 8 V CA -0.875 61.117 62.300 -0.515 0.000 0.859 8 V CB 1.596 33.228 31.823 -0.319 0.000 0.988 8 V HN 0.658 nan 8.190 nan 0.000 0.431 9 V N 2.538 122.197 119.914 -0.426 0.000 2.481 9 V HA 0.680 4.800 4.120 0.000 0.000 0.286 9 V C -0.228 175.715 176.094 -0.251 0.000 1.042 9 V CA -0.394 61.696 62.300 -0.350 0.000 0.928 9 V CB 1.466 33.250 31.823 -0.066 0.000 0.986 9 V HN 0.917 nan 8.190 nan 0.000 0.462 10 N N 2.835 121.316 118.700 -0.364 0.000 2.331 10 N HA 0.422 5.162 4.740 0.000 0.000 0.280 10 N C -1.886 173.505 175.510 -0.198 0.000 1.155 10 N CA -0.692 52.232 53.050 -0.210 0.000 0.822 10 N CB 2.704 41.081 38.487 -0.184 0.000 1.619 10 N HN 0.840 nan 8.380 nan 0.000 0.476 11 K N 2.466 122.857 120.400 -0.015 0.000 2.687 11 K HA 0.283 4.604 4.320 0.000 0.000 0.249 11 K C -0.853 175.783 176.600 0.061 0.000 0.994 11 K CA -0.264 56.079 56.287 0.093 0.000 0.913 11 K CB 1.266 33.922 32.500 0.259 0.000 1.202 11 K HN 0.648 nan 8.250 nan 0.000 0.460 12 T N 0.587 115.165 114.554 0.040 0.000 2.920 12 T HA 0.227 4.577 4.350 0.000 0.000 0.292 12 T C 0.315 175.038 174.700 0.038 0.000 1.093 12 T CA -0.759 61.359 62.100 0.029 0.000 0.944 12 T CB 0.499 69.373 68.868 0.010 0.000 1.605 12 T HN 0.436 nan 8.240 nan 0.000 0.590 13 E N 0.633 120.848 120.200 0.026 0.000 2.462 13 E HA 0.333 4.683 4.350 0.000 0.000 0.255 13 E C -0.244 176.369 176.600 0.022 0.000 1.311 13 E CA -0.166 56.248 56.400 0.025 0.000 1.629 13 E CB 0.134 29.845 29.700 0.018 0.000 1.510 13 E HN 0.586 nan 8.360 nan 0.000 0.438 14 T N -0.026 114.545 114.554 0.028 0.000 3.786 14 T HA -0.030 4.321 4.350 0.000 0.000 0.312 14 T C -0.164 174.558 174.700 0.037 0.000 0.902 14 T CA 0.254 62.369 62.100 0.025 0.000 1.133 14 T CB 0.685 69.563 68.868 0.015 0.000 1.109 14 T HN 0.496 nan 8.240 nan 0.000 0.521 15 E N 0.004 120.233 120.200 0.047 0.000 2.460 15 E HA 0.640 4.991 4.350 0.000 0.000 0.277 15 E C -1.753 174.925 176.600 0.130 0.000 1.010 15 E CA -1.058 55.386 56.400 0.074 0.000 0.838 15 E CB 1.858 31.582 29.700 0.039 0.000 1.448 15 E HN 0.128 nan 8.360 nan 0.000 0.462 16 F N 1.278 121.219 119.950 -0.016 0.000 2.507 16 F HA 0.477 5.004 4.527 0.000 0.000 0.328 16 F C -1.086 174.697 175.800 -0.029 0.000 1.136 16 F CA -0.315 57.673 58.000 -0.020 0.000 0.930 16 F CB 2.261 41.252 39.000 -0.014 0.000 1.166 16 F HN 0.511 nan 8.300 nan 0.000 0.436 17 T N 4.738 118.890 114.554 -0.670 0.000 2.807 17 T HA 0.814 5.164 4.350 0.000 0.000 0.279 17 T C -1.200 173.032 174.700 -0.780 0.000 0.993 17 T CA -0.325 61.446 62.100 -0.547 0.000 0.970 17 T CB 1.057 69.749 68.868 -0.293 0.000 0.950 17 T HN 1.070 nan 8.240 nan 0.000 0.441 18 A N 3.435 125.933 122.820 -0.538 0.000 2.768 18 A HA 0.778 5.098 4.320 0.000 0.000 0.299 18 A C 0.117 177.513 177.584 -0.313 0.000 1.171 18 A CA -0.261 51.468 52.037 -0.513 0.000 0.759 18 A CB 0.515 19.337 19.000 -0.298 0.000 1.267 18 A HN 1.268 nan 8.150 nan 0.000 0.421 19 G N -0.418 108.141 108.800 -0.402 0.000 2.921 19 G HA2 0.594 4.554 3.960 0.000 0.000 0.291 19 G HA3 0.594 4.554 3.960 0.000 0.000 0.291 19 G C -1.228 173.568 174.900 -0.173 0.000 1.370 19 G CA -0.492 44.512 45.100 -0.159 0.000 0.847 19 G HN 0.915 nan 8.290 nan 0.000 0.532 20 V N 1.480 121.393 119.914 -0.001 0.000 2.334 20 V HA 0.408 4.529 4.120 0.000 0.000 0.267 20 V C 0.027 176.098 176.094 -0.039 0.000 1.040 20 V CA -0.494 61.821 62.300 0.024 0.000 0.866 20 V CB -0.135 31.735 31.823 0.078 0.000 1.019 20 V HN 0.791 nan 8.190 nan 0.000 0.468 21 Q N 2.287 122.040 119.800 -0.080 0.000 2.351 21 Q HA 0.658 4.998 4.340 0.000 0.000 0.273 21 Q C -0.204 175.739 176.000 -0.095 0.000 1.077 21 Q CA -0.814 54.938 55.803 -0.086 0.000 0.843 21 Q CB 2.070 30.742 28.738 -0.110 0.000 1.367 21 Q HN 0.574 nan 8.270 nan 0.000 0.449 22 T N 0.414 114.913 114.554 -0.093 0.000 2.729 22 T HA 0.525 4.875 4.350 0.000 0.000 0.296 22 T C 0.005 174.596 174.700 -0.181 0.000 0.928 22 T CA -0.695 61.331 62.100 -0.124 0.000 1.045 22 T CB -0.455 68.370 68.868 -0.072 0.000 0.902 22 T HN 0.549 nan 8.240 nan 0.000 0.500 23 I N 1.886 122.263 120.570 -0.322 0.000 2.750 23 I HA 0.781 4.951 4.170 0.000 0.000 0.308 23 I C 0.326 176.142 176.117 -0.501 0.000 1.016 23 I CA -1.057 60.036 61.300 -0.344 0.000 1.098 23 I CB 2.157 39.980 38.000 -0.294 0.000 1.279 23 I HN 0.689 nan 8.210 nan 0.000 0.454 27 D N 0.314 120.719 120.400 0.007 0.000 2.305 27 D HA 0.082 4.722 4.640 0.000 0.000 0.206 27 D C 0.906 177.151 176.300 -0.092 0.000 0.974 27 D CA 0.244 54.244 54.000 -0.000 0.000 0.871 27 D CB 1.274 42.101 40.800 0.045 0.000 0.947 27 D HN 0.211 nan 8.370 nan 0.000 0.516 28 L N 2.896 124.091 121.223 -0.047 0.000 2.397 28 L HA 0.183 4.523 4.340 0.000 0.000 0.271 28 L C -1.762 174.930 176.870 -0.297 0.000 1.148 28 L CA -1.414 53.324 54.840 -0.170 0.000 0.825 28 L CB 0.837 42.942 42.059 0.077 0.000 1.117 28 L HN -0.124 nan 8.230 nan 0.000 0.456 29 P HA 0.093 nan 4.420 nan 0.000 0.274 29 P C -0.723 176.529 177.300 -0.079 0.000 1.256 29 P CA -0.607 62.294 63.100 -0.331 0.000 0.795 29 P CB 0.618 32.012 31.700 -0.509 0.000 1.038 30 E N -0.631 119.570 120.200 0.001 0.000 2.437 30 E HA 0.435 4.785 4.350 0.000 0.000 0.263 30 E C 0.218 176.870 176.600 0.086 0.000 1.030 30 E CA 0.901 57.316 56.400 0.025 0.000 0.934 30 E CB -0.227 29.467 29.700 -0.011 0.000 0.943 30 E HN 0.737 nan 8.360 nan 0.000 0.444 31 G N 2.325 111.102 108.800 -0.039 0.000 2.556 31 G HA2 0.197 4.157 3.960 0.000 0.000 0.294 31 G HA3 0.197 4.157 3.960 0.000 0.000 0.294 31 G C -0.543 174.275 174.900 -0.138 0.000 1.516 31 G CA -0.148 44.884 45.100 -0.112 0.000 0.824 31 G HN 0.492 nan 8.290 nan 0.000 0.535 32 D N -0.867 119.412 120.400 -0.202 0.000 2.348 32 D HA 0.052 4.692 4.640 0.000 0.000 0.211 32 D C 0.786 177.032 176.300 -0.089 0.000 0.998 32 D CA 0.264 54.180 54.000 -0.139 0.000 0.873 32 D CB 0.601 41.311 40.800 -0.151 0.000 0.925 32 D HN 0.302 nan 8.370 nan 0.000 0.524 33 V N 1.461 121.326 119.914 -0.081 0.000 2.409 33 V HA 0.286 4.406 4.120 0.000 0.000 0.291 33 V C -0.735 175.353 176.094 -0.010 0.000 1.020 33 V CA -1.060 61.212 62.300 -0.047 0.000 0.848 33 V CB 1.838 33.623 31.823 -0.064 0.000 0.990 33 V HN 0.041 nan 8.190 nan 0.000 0.430 34 L N 7.215 128.431 121.223 -0.011 0.000 2.257 34 L HA 0.623 4.963 4.340 0.000 0.000 0.290 34 L C -0.384 176.499 176.870 0.022 0.000 1.044 34 L CA 0.239 55.081 54.840 0.003 0.000 0.810 34 L CB 1.361 43.398 42.059 -0.037 0.000 1.193 34 L HN 0.464 nan 8.230 nan 0.000 0.425 35 V N 5.676 125.621 119.914 0.052 0.000 2.417 35 V HA 0.490 4.610 4.120 0.000 0.000 0.291 35 V C 0.186 176.328 176.094 0.080 0.000 1.024 35 V CA -0.813 61.511 62.300 0.041 0.000 0.861 35 V CB 1.522 33.356 31.823 0.020 0.000 0.985 35 V HN 0.688 nan 8.190 nan 0.000 0.436 36 R N 4.148 124.686 120.500 0.063 0.000 2.220 36 R HA 0.390 4.730 4.340 0.000 0.000 0.340 36 R C -0.897 175.355 176.300 -0.079 0.000 1.076 36 R CA -0.321 55.775 56.100 -0.007 0.000 0.920 36 R CB 0.823 31.151 30.300 0.046 0.000 1.062 36 R HN 0.592 nan 8.270 nan 0.000 0.469 37 V N 5.715 125.577 119.914 -0.088 0.000 2.585 37 V HA 0.018 4.138 4.120 0.000 0.000 0.296 37 V C 1.262 177.394 176.094 0.062 0.000 1.035 37 V CA 0.215 62.499 62.300 -0.026 0.000 1.084 37 V CB 0.927 32.749 31.823 -0.002 0.000 0.953 37 V HN 0.885 nan 8.190 nan 0.000 0.483 38 H N 2.389 121.392 119.070 -0.112 0.000 2.422 38 H HA 0.244 4.800 4.556 0.000 0.000 0.303 38 H C -0.423 174.648 175.328 -0.429 0.000 1.033 38 H CA 0.357 56.258 56.048 -0.245 0.000 1.335 38 H CB 0.716 30.407 29.762 -0.117 0.000 1.458 38 H HN 0.552 nan 8.280 nan 0.000 0.556 39 Y N -0.206 120.174 120.300 0.133 0.000 2.499 39 Y HA 0.386 4.936 4.550 0.000 0.000 0.347 39 Y C -0.043 175.904 175.900 0.079 0.000 0.987 39 Y CA -0.639 57.514 58.100 0.089 0.000 1.044 39 Y CB 2.436 40.944 38.460 0.080 0.000 1.245 39 Y HN -0.072 nan 8.280 nan 0.000 0.461 40 S N 0.633 116.494 115.700 0.268 0.000 2.811 40 S HA 0.854 5.324 4.470 0.000 0.000 0.311 40 S C -1.169 173.568 174.600 0.229 0.000 1.152 40 S CA -0.449 57.880 58.200 0.215 0.000 0.864 40 S CB 1.260 64.609 63.200 0.250 0.000 1.226 40 S HN 0.719 nan 8.310 nan 0.000 0.541 41 S N 0.081 115.910 115.700 0.214 0.000 2.564 41 S HA 0.660 5.130 4.470 0.000 0.000 0.274 41 S C -0.765 173.975 174.600 0.234 0.000 1.124 41 S CA -0.591 57.721 58.200 0.187 0.000 0.869 41 S CB 0.854 64.132 63.200 0.129 0.000 1.105 41 S HN 1.366 nan 8.310 nan 0.000 0.472 42 V N 0.887 120.903 119.914 0.169 0.000 2.498 42 V HA 0.647 4.767 4.120 0.000 0.000 0.279 42 V C -0.357 175.811 176.094 0.124 0.000 1.048 42 V CA -0.265 62.129 62.300 0.156 0.000 0.967 42 V CB 0.468 32.323 31.823 0.053 0.000 0.988 42 V HN 0.913 nan 8.190 nan 0.000 0.473 43 N N 2.462 121.239 118.700 0.130 0.000 2.321 43 N HA 0.314 5.054 4.740 0.000 0.000 0.290 43 N C -0.131 175.454 175.510 0.125 0.000 1.212 43 N CA -0.459 52.661 53.050 0.116 0.000 0.767 43 N CB 2.317 40.858 38.487 0.091 0.000 1.494 43 N HN 0.841 nan 8.380 nan 0.000 0.479 44 Y N 1.938 122.254 120.300 0.026 0.000 2.114 44 Y HA -0.185 4.365 4.550 0.000 0.000 0.282 44 Y C 2.404 178.320 175.900 0.025 0.000 1.165 44 Y CA 1.976 60.088 58.100 0.020 0.000 1.148 44 Y CB 0.116 38.580 38.460 0.006 0.000 0.972 44 Y HN 0.537 nan 8.280 nan 0.000 0.504 45 K N -0.098 120.377 120.400 0.125 0.000 2.113 45 K HA -0.223 4.097 4.320 0.000 0.000 0.208 45 K C 1.624 178.225 176.600 0.002 0.000 1.047 45 K CA 1.830 58.143 56.287 0.043 0.000 0.928 45 K CB -0.269 32.261 32.500 0.050 0.000 0.716 45 K HN 0.414 nan 8.250 nan 0.000 0.446 46 D N -0.623 119.801 120.400 0.040 0.000 2.178 46 D HA -0.107 4.534 4.640 0.000 0.000 0.201 46 D C 1.760 178.114 176.300 0.090 0.000 0.980 46 D CA 1.164 55.225 54.000 0.103 0.000 0.842 46 D CB -0.257 40.658 40.800 0.192 0.000 0.948 46 D HN 0.403 nan 8.370 nan 0.000 0.472 47 G N 0.703 109.488 108.800 -0.025 0.000 2.408 47 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 47 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 47 G C 1.784 176.629 174.900 -0.091 0.000 1.150 47 G CA 0.151 45.203 45.100 -0.079 0.000 0.776 47 G HN 0.249 nan 8.290 nan 0.000 0.542 48 L N 0.620 121.745 121.223 -0.163 0.000 2.141 48 L HA 0.063 4.403 4.340 0.000 0.000 0.209 48 L C 3.122 179.977 176.870 -0.025 0.000 1.094 48 L CA 0.886 55.651 54.840 -0.126 0.000 0.763 48 L CB -0.184 41.788 42.059 -0.144 0.000 0.908 48 L HN 0.276 nan 8.230 nan 0.000 0.437 49 A N -0.674 122.165 122.820 0.032 0.000 2.208 49 A HA -0.048 4.272 4.320 0.000 0.000 0.209 49 A C 2.218 179.930 177.584 0.214 0.000 1.161 49 A CA 1.041 53.136 52.037 0.097 0.000 0.782 49 A CB -0.304 18.764 19.000 0.114 0.000 0.816 49 A HN 0.428 nan 8.150 nan 0.000 0.477 50 S N -1.591 114.246 115.700 0.228 0.000 2.557 50 S HA 0.469 4.939 4.470 0.000 0.000 0.223 50 S C 0.045 174.871 174.600 0.376 0.000 0.969 50 S CA -0.248 58.174 58.200 0.369 0.000 0.927 50 S CB -0.367 63.029 63.200 0.327 0.000 0.806 50 S HN 0.196 nan 8.310 nan 0.000 0.489 51 I N 0.807 121.493 120.570 0.193 0.000 2.865 51 I HA 0.493 4.663 4.170 0.000 0.000 0.302 51 I C -2.156 173.786 176.117 -0.291 0.000 1.140 51 I CA -2.421 58.839 61.300 -0.067 0.000 1.021 51 I CB 2.137 40.084 38.000 -0.089 0.000 1.233 51 I HN -0.158 nan 8.210 nan 0.000 0.427 52 P HA -0.128 nan 4.420 nan 0.000 0.210 52 P C 0.433 177.590 177.300 -0.238 0.000 1.189 52 P CA 1.529 64.294 63.100 -0.559 0.000 0.920 52 P CB -0.016 31.285 31.700 -0.665 0.000 0.782 53 D N -1.087 119.188 120.400 -0.210 0.000 2.349 53 D HA 0.012 4.652 4.640 0.000 0.000 0.224 53 D C 0.962 177.209 176.300 -0.089 0.000 1.029 53 D CA 0.085 54.013 54.000 -0.120 0.000 0.879 53 D CB -0.691 40.047 40.800 -0.104 0.000 0.906 53 D HN 0.075 nan 8.370 nan 0.000 0.528 54 G N 1.561 110.301 108.800 -0.100 0.000 2.307 54 G HA2 0.082 4.042 3.960 0.000 0.000 0.271 54 G HA3 0.082 4.042 3.960 0.000 0.000 0.271 54 G C -0.041 174.826 174.900 -0.054 0.000 1.191 54 G CA -0.566 44.490 45.100 -0.073 0.000 1.024 54 G HN 0.101 nan 8.290 nan 0.000 0.441 55 K N 3.204 123.581 120.400 -0.038 0.000 2.480 55 K HA 0.376 4.696 4.320 0.000 0.000 0.241 55 K C 0.345 176.925 176.600 -0.033 0.000 1.261 55 K CA -0.093 56.175 56.287 -0.032 0.000 1.193 55 K CB 0.558 33.046 32.500 -0.020 0.000 1.598 55 K HN 0.438 nan 8.250 nan 0.000 0.278 56 I N -0.651 119.891 120.570 -0.046 0.000 4.046 56 I HA 0.004 4.174 4.170 0.000 0.000 0.285 56 I C -0.346 175.703 176.117 -0.113 0.000 1.183 56 I CA -0.167 61.096 61.300 -0.061 0.000 1.337 56 I CB 1.077 39.048 38.000 -0.048 0.000 1.478 56 I HN 0.223 nan 8.210 nan 0.000 0.452 57 V N 1.867 121.705 119.914 -0.126 0.000 2.385 57 V HA 0.233 4.354 4.120 0.000 0.000 0.269 57 V C 0.556 176.568 176.094 -0.137 0.000 1.043 57 V CA 0.123 62.287 62.300 -0.226 0.000 0.906 57 V CB 1.127 32.783 31.823 -0.279 0.000 0.995 57 V HN 0.249 nan 8.190 nan 0.000 0.467 58 K N 3.188 123.502 120.400 -0.144 0.000 2.262 58 K HA 0.249 4.569 4.320 0.000 0.000 0.200 58 K C 1.031 177.610 176.600 -0.036 0.000 1.058 58 K CA 0.498 56.746 56.287 -0.065 0.000 0.974 58 K CB -0.020 32.453 32.500 -0.045 0.000 0.910 58 K HN 0.703 nan 8.250 nan 0.000 0.484 62 F N 1.674 121.469 119.950 -0.258 0.000 2.631 62 F HA 0.672 5.199 4.527 0.000 0.000 0.308 62 F C -1.082 174.312 175.800 -0.677 0.000 1.097 62 F CA -0.833 56.789 58.000 -0.630 0.000 0.952 62 F CB 2.041 40.883 39.000 -0.263 0.000 1.307 62 F HN 0.169 nan 8.300 nan 0.000 0.450 63 V N 3.851 122.690 119.914 -1.791 0.000 2.378 63 V HA 0.693 4.813 4.120 0.000 0.000 0.288 63 V C -2.842 172.748 176.094 -0.840 0.000 1.016 63 V CA -2.191 59.561 62.300 -0.914 0.000 0.840 63 V CB 0.829 32.309 31.823 -0.572 0.000 0.994 63 V HN 0.577 nan 8.190 nan 0.000 0.431 64 P HA 0.540 nan 4.420 nan 0.000 0.302 64 P C 0.398 177.499 177.300 -0.332 0.000 1.301 64 P CA 0.721 63.908 63.100 0.145 0.000 0.745 64 P CB 0.424 32.405 31.700 0.469 0.000 1.331 65 G N -0.343 108.097 108.800 -0.600 0.000 2.826 65 G HA2 -0.101 3.859 3.960 0.000 0.000 0.623 65 G HA3 -0.101 3.859 3.960 0.000 0.000 0.623 65 G C 0.459 175.136 174.900 -0.372 0.000 1.127 65 G CA -0.090 44.397 45.100 -1.022 0.000 1.165 65 G HN 0.560 nan 8.290 nan 0.000 0.504 66 I N -2.137 118.303 120.570 -0.217 0.000 2.756 66 I HA 0.120 4.290 4.170 0.000 0.000 0.262 66 I C -0.044 176.007 176.117 -0.110 0.000 1.225 66 I CA 0.539 61.765 61.300 -0.123 0.000 1.472 66 I CB -0.135 37.810 38.000 -0.092 0.000 1.094 66 I HN 0.205 nan 8.210 nan 0.000 0.454 67 D N 2.383 122.715 120.400 -0.112 0.000 2.256 67 D HA 0.590 5.230 4.640 0.000 0.000 0.246 67 D C -0.693 175.587 176.300 -0.033 0.000 1.042 67 D CA -0.220 53.754 54.000 -0.044 0.000 0.841 67 D CB 3.223 44.032 40.800 0.015 0.000 1.223 67 D HN 0.040 nan 8.370 nan 0.000 0.470 68 L N 1.126 122.346 121.223 -0.005 0.000 2.431 68 L HA 0.701 5.041 4.340 0.000 0.000 0.266 68 L C -1.131 175.739 176.870 0.001 0.000 0.978 68 L CA -0.637 54.209 54.840 0.009 0.000 0.822 68 L CB 2.086 44.156 42.059 0.018 0.000 1.310 68 L HN 0.492 nan 8.230 nan 0.000 0.409 69 A N 2.298 125.130 122.820 0.019 0.000 2.465 69 A HA 0.889 5.209 4.320 0.000 0.000 0.292 69 A C -0.525 177.045 177.584 -0.023 0.000 1.041 69 A CA 0.253 52.286 52.037 -0.005 0.000 0.718 69 A CB 1.937 20.962 19.000 0.041 0.000 1.266 69 A HN 0.916 nan 8.150 nan 0.000 0.403 70 G N -0.470 108.255 108.800 -0.125 0.000 2.348 70 G HA2 0.572 4.532 3.960 0.000 0.000 0.296 70 G HA3 0.572 4.532 3.960 0.000 0.000 0.296 70 G C -1.710 172.992 174.900 -0.330 0.000 1.258 70 G CA 0.142 45.049 45.100 -0.321 0.000 0.868 70 G HN 1.334 nan 8.290 nan 0.000 0.488 71 V N 0.183 119.862 119.914 -0.392 0.000 2.581 71 V HA 0.578 4.699 4.120 0.000 0.000 0.303 71 V C 0.356 176.397 176.094 -0.088 0.000 1.041 71 V CA -0.738 61.435 62.300 -0.212 0.000 0.907 71 V CB 1.632 33.344 31.823 -0.185 0.000 0.994 71 V HN 0.622 nan 8.190 nan 0.000 0.442 72 V N 5.267 125.150 119.914 -0.052 0.000 2.555 72 V HA 0.104 4.224 4.120 0.000 0.000 0.286 72 V C 0.947 177.039 176.094 -0.003 0.000 1.044 72 V CA 0.298 62.585 62.300 -0.022 0.000 1.026 72 V CB 1.438 33.247 31.823 -0.023 0.000 0.981 72 V HN 0.767 nan 8.190 nan 0.000 0.480 73 V N 3.202 123.120 119.914 0.007 0.000 2.672 73 V HA 0.142 4.262 4.120 0.000 0.000 0.242 73 V C 0.781 176.865 176.094 -0.017 0.000 1.059 73 V CA 1.168 63.470 62.300 0.004 0.000 1.081 73 V CB 0.480 32.302 31.823 -0.003 0.000 0.752 73 V HN 0.884 nan 8.190 nan 0.000 0.472 74 S N -0.319 115.367 115.700 -0.023 0.000 2.533 74 S HA 0.702 5.172 4.470 0.000 0.000 0.271 74 S C -0.790 173.794 174.600 -0.025 0.000 1.143 74 S CA 0.209 58.393 58.200 -0.027 0.000 0.891 74 S CB 2.255 65.432 63.200 -0.039 0.000 1.105 74 S HN 0.746 nan 8.310 nan 0.000 0.468 75 S N 1.942 117.630 115.700 -0.020 0.000 2.587 75 S HA 0.601 5.071 4.470 0.000 0.000 0.269 75 S C -2.057 172.539 174.600 -0.006 0.000 1.154 75 S CA -0.639 57.552 58.200 -0.015 0.000 0.824 75 S CB 1.702 64.900 63.200 -0.005 0.000 1.118 75 S HN 1.034 nan 8.310 nan 0.000 0.462 76 Q N 2.870 122.674 119.800 0.007 0.000 2.805 76 Q HA 0.353 4.693 4.340 0.000 0.000 0.360 76 Q C -1.011 175.025 176.000 0.059 0.000 0.832 76 Q CA -0.537 55.271 55.803 0.008 0.000 1.020 76 Q CB 0.173 28.902 28.738 -0.015 0.000 1.444 76 Q HN 0.775 nan 8.270 nan 0.000 0.391 77 H N 0.604 119.641 119.070 -0.055 0.000 3.123 77 H HA 0.419 4.975 4.556 0.000 0.000 0.346 77 H C -2.576 172.727 175.328 -0.042 0.000 1.138 77 H CA -0.876 55.140 56.048 -0.055 0.000 1.273 77 H CB 2.205 31.925 29.762 -0.070 0.000 1.926 77 H HN 0.229 nan 8.280 nan 0.000 0.524 83 G N 2.234 111.030 108.800 -0.007 0.000 2.143 83 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 83 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 83 G C -0.719 174.172 174.900 -0.015 0.000 0.991 83 G CA 0.251 45.348 45.100 -0.006 0.000 0.689 83 G HN 0.627 nan 8.290 nan 0.000 0.522 84 D N 1.163 121.549 120.400 -0.023 0.000 2.277 84 D HA 0.471 5.111 4.640 0.000 0.000 0.249 84 D C 0.488 176.757 176.300 -0.052 0.000 1.134 84 D CA -0.133 53.849 54.000 -0.029 0.000 0.863 84 D CB 0.780 41.567 40.800 -0.022 0.000 1.143 84 D HN 0.506 nan 8.370 nan 0.000 0.458 85 E N 1.140 121.307 120.200 -0.055 0.000 2.290 85 E HA 0.383 4.733 4.350 0.000 0.000 0.277 85 E C -0.243 176.305 176.600 -0.088 0.000 1.035 85 E CA -0.596 55.756 56.400 -0.080 0.000 0.873 85 E CB 0.896 30.561 29.700 -0.059 0.000 1.029 85 E HN 0.287 nan 8.360 nan 0.000 0.419 86 V N 0.218 120.067 119.914 -0.109 0.000 3.114 86 V HA 0.640 4.760 4.120 0.000 0.000 0.308 86 V C -0.604 175.400 176.094 -0.149 0.000 1.168 86 V CA -1.117 61.111 62.300 -0.120 0.000 1.015 86 V CB 1.513 33.285 31.823 -0.086 0.000 1.050 86 V HN 0.532 nan 8.190 nan 0.000 0.433 87 I N 1.407 121.851 120.570 -0.210 0.000 2.740 87 I HA 0.935 5.105 4.170 0.000 0.000 0.303 87 I C 0.046 176.062 176.117 -0.168 0.000 1.044 87 I CA -1.002 60.150 61.300 -0.247 0.000 1.064 87 I CB 2.164 39.847 38.000 -0.528 0.000 1.249 87 I HN 0.992 nan 8.210 nan 0.000 0.433 88 A N 2.667 125.432 122.820 -0.091 0.000 2.381 88 A HA 0.776 5.096 4.320 0.000 0.000 0.299 88 A C -0.672 176.900 177.584 -0.020 0.000 1.049 88 A CA -0.522 51.510 52.037 -0.007 0.000 0.715 88 A CB 1.756 20.790 19.000 0.057 0.000 1.222 88 A HN 0.660 nan 8.150 nan 0.000 0.428 89 T N 1.381 115.923 114.554 -0.021 0.000 2.952 89 T HA 0.672 5.022 4.350 0.000 0.000 0.305 89 T C 0.456 175.023 174.700 -0.221 0.000 1.064 89 T CA 1.278 63.319 62.100 -0.098 0.000 1.008 89 T CB 0.780 69.608 68.868 -0.067 0.000 1.078 89 T HN 2.736 nan 8.240 nan 0.000 0.459 90 G N 3.247 111.885 108.800 -0.270 0.000 2.512 90 G HA2 -0.128 3.832 3.960 0.000 0.000 0.254 90 G HA3 -0.128 3.832 3.960 0.000 0.000 0.254 90 G C -0.015 174.616 174.900 -0.447 0.000 1.199 90 G CA 0.479 45.329 45.100 -0.416 0.000 0.941 90 G HN 1.448 nan 8.290 nan 0.000 0.569 91 Y N -1.392 118.576 120.300 -0.552 0.000 2.822 91 Y HA -0.252 4.298 4.550 0.000 0.000 0.451 91 Y C 1.694 177.196 175.900 -0.663 0.000 1.167 91 Y CA 1.705 59.392 58.100 -0.688 0.000 2.436 91 Y CB -1.014 36.801 38.460 -1.074 0.000 1.199 91 Y HN 0.733 nan 8.280 nan 0.000 0.647 92 E N 0.578 120.411 120.200 -0.612 0.000 2.335 92 E HA 0.090 4.440 4.350 0.000 0.000 0.191 92 E C 0.942 177.326 176.600 -0.361 0.000 1.150 92 E CA 0.202 56.349 56.400 -0.423 0.000 1.001 92 E CB -0.303 29.196 29.700 -0.336 0.000 1.127 92 E HN 0.321 nan 8.360 nan 0.000 0.462 93 I N -1.538 118.818 120.570 -0.357 0.000 2.731 93 I HA 0.057 4.227 4.170 0.000 0.000 0.260 93 I C 1.968 178.104 176.117 0.031 0.000 1.138 93 I CA 0.813 62.030 61.300 -0.139 0.000 1.461 93 I CB -0.678 37.222 38.000 -0.167 0.000 1.128 93 I HN 0.233 nan 8.210 nan 0.000 0.438 94 G N 0.349 109.141 108.800 -0.015 0.000 2.492 94 G HA2 -0.005 3.956 3.960 0.000 0.000 0.214 94 G HA3 -0.005 3.956 3.960 0.000 0.000 0.214 94 G C 1.643 176.648 174.900 0.175 0.000 1.147 94 G CA 0.734 45.869 45.100 0.060 0.000 0.809 94 G HN 0.222 nan 8.290 nan 0.000 0.533 95 V N 0.564 120.505 119.914 0.046 0.000 2.465 95 V HA 0.048 4.168 4.120 0.000 0.000 0.230 95 V C 2.720 178.705 176.094 -0.181 0.000 1.084 95 V CA 2.583 64.832 62.300 -0.086 0.000 1.092 95 V CB -0.036 31.732 31.823 -0.093 0.000 0.730 95 V HN 0.311 nan 8.190 nan 0.000 0.491 96 T N -1.003 113.555 114.554 0.008 0.000 3.044 96 T HA 0.133 4.483 4.350 0.000 0.000 0.255 96 T C 0.543 175.461 174.700 0.364 0.000 1.073 96 T CA 0.672 62.822 62.100 0.084 0.000 1.125 96 T CB -0.235 68.706 68.868 0.121 0.000 0.908 96 T HN 0.655 nan 8.240 nan 0.000 0.480 97 H N -0.216 119.074 119.070 0.368 0.000 2.469 97 H HA 0.450 5.006 4.556 0.000 0.000 0.342 97 H C -0.693 175.011 175.328 0.626 0.000 1.115 97 H CA -1.393 54.949 56.048 0.490 0.000 1.204 97 H CB 0.479 30.442 29.762 0.335 0.000 1.492 97 H HN 0.105 nan 8.280 nan 0.000 0.499 98 F N 2.829 122.750 119.950 -0.049 0.000 2.623 98 F HA -0.022 4.505 4.527 0.000 0.000 0.381 98 F C 1.600 177.297 175.800 -0.171 0.000 1.081 98 F CA 0.658 58.413 58.000 -0.407 0.000 1.293 98 F CB 0.462 39.267 39.000 -0.324 0.000 1.006 98 F HN 0.667 nan 8.300 nan 0.000 0.578 99 G N 1.697 110.334 108.800 -0.272 0.000 2.574 99 G HA2 0.396 4.356 3.960 0.000 0.000 0.248 99 G HA3 0.396 4.356 3.960 0.000 0.000 0.248 99 G C 0.866 175.727 174.900 -0.065 0.000 1.422 99 G CA -0.207 44.824 45.100 -0.115 0.000 1.051 99 G HN 0.819 nan 8.290 nan 0.000 0.560 100 G N -1.756 106.960 108.800 -0.140 0.000 3.284 100 G HA2 0.173 4.133 3.960 0.000 0.000 0.236 100 G HA3 0.173 4.133 3.960 0.000 0.000 0.236 100 G C 0.084 175.007 174.900 0.038 0.000 1.158 100 G CA -0.297 44.769 45.100 -0.057 0.000 0.774 100 G HN 0.484 nan 8.290 nan 0.000 0.545 101 Y N 1.599 121.920 120.300 0.034 0.000 2.960 101 Y HA 0.426 4.976 4.550 0.000 0.000 0.393 101 Y C 0.822 176.773 175.900 0.085 0.000 1.118 101 Y CA -0.555 57.575 58.100 0.050 0.000 1.850 101 Y CB 0.226 38.732 38.460 0.076 0.000 1.827 101 Y HN 0.189 nan 8.280 nan 0.000 0.463 102 S N -0.508 115.331 115.700 0.231 0.000 2.535 102 S HA 0.152 4.622 4.470 0.000 0.000 0.272 102 S C 0.358 175.073 174.600 0.192 0.000 1.149 102 S CA -0.738 57.618 58.200 0.261 0.000 0.888 102 S CB 1.591 64.978 63.200 0.311 0.000 1.110 102 S HN 0.530 nan 8.310 nan 0.000 0.463 103 E N 1.159 121.495 120.200 0.227 0.000 2.118 103 E HA -0.028 4.322 4.350 0.000 0.000 0.195 103 E C -0.616 175.671 176.600 -0.521 0.000 0.992 103 E CA 1.467 57.785 56.400 -0.137 0.000 0.804 103 E CB 0.129 29.751 29.700 -0.131 0.000 0.741 103 E HN 0.618 nan 8.360 nan 0.000 0.458 104 Y N -1.488 118.597 120.300 -0.359 0.000 2.536 104 Y HA 0.626 5.176 4.550 0.000 0.000 0.347 104 Y C -0.463 175.383 175.900 -0.089 0.000 1.000 104 Y CA -1.049 56.818 58.100 -0.389 0.000 1.051 104 Y CB 2.226 40.193 38.460 -0.820 0.000 1.259 104 Y HN -0.185 nan 8.280 nan 0.000 0.468 105 A N 2.680 125.589 122.820 0.149 0.000 2.427 105 A HA 0.720 5.041 4.320 0.000 0.000 0.298 105 A C -1.236 176.453 177.584 0.174 0.000 1.036 105 A CA -0.897 51.252 52.037 0.187 0.000 0.701 105 A CB 1.481 20.587 19.000 0.177 0.000 1.250 105 A HN 0.776 nan 8.150 nan 0.000 0.412 106 R N 1.270 121.893 120.500 0.206 0.000 2.312 106 R HA 0.654 4.994 4.340 0.000 0.000 0.311 106 R C -1.360 175.158 176.300 0.364 0.000 1.004 106 R CA -0.341 55.877 56.100 0.198 0.000 0.902 106 R CB 0.767 31.151 30.300 0.139 0.000 1.073 106 R HN 0.626 nan 8.270 nan 0.000 0.457 107 L N 1.022 122.389 121.223 0.240 0.000 2.502 107 L HA 0.442 4.782 4.340 0.000 0.000 0.253 107 L C -0.322 176.521 176.870 -0.044 0.000 1.070 107 L CA -0.934 54.022 54.840 0.192 0.000 0.871 107 L CB 0.674 42.904 42.059 0.285 0.000 1.487 107 L HN 0.556 nan 8.230 nan 0.000 0.408 108 H N -0.718 117.874 119.070 -0.796 0.000 2.481 108 H HA 0.365 4.921 4.556 0.000 0.000 0.339 108 H C 0.671 175.569 175.328 -0.716 0.000 1.131 108 H CA -0.289 55.245 56.048 -0.857 0.000 1.301 108 H CB 1.759 30.752 29.762 -1.282 0.000 1.476 108 H HN 0.889 nan 8.280 nan 0.000 0.529 109 G N 1.487 109.992 108.800 -0.492 0.000 2.471 109 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 109 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 109 G C 1.246 175.785 174.900 -0.600 0.000 1.125 109 G CA 0.552 45.287 45.100 -0.607 0.000 0.775 109 G HN 0.824 nan 8.290 nan 0.000 0.548 110 E N -0.706 119.143 120.200 -0.585 0.000 2.338 110 E HA -0.129 4.221 4.350 0.000 0.000 0.197 110 E C 1.617 178.039 176.600 -0.298 0.000 1.007 110 E CA 0.577 56.732 56.400 -0.408 0.000 0.849 110 E CB -0.200 29.268 29.700 -0.387 0.000 0.774 110 E HN 0.567 nan 8.360 nan 0.000 0.506 111 W N 1.394 122.454 121.300 -0.400 0.000 2.812 111 W HA 0.328 4.989 4.660 0.000 0.000 0.263 111 W C 0.835 177.275 176.519 -0.132 0.000 1.284 111 W CA -0.532 56.567 57.345 -0.409 0.000 1.430 111 W CB -0.245 29.005 29.460 -0.349 0.000 1.088 111 W HN -0.042 nan 8.180 nan 0.000 0.623 112 L N 1.221 122.472 121.223 0.046 0.000 2.426 112 L HA 0.190 4.530 4.340 0.000 0.000 0.271 112 L C -0.042 176.823 176.870 -0.007 0.000 1.169 112 L CA -0.031 54.811 54.840 0.004 0.000 0.836 112 L CB 0.676 42.703 42.059 -0.053 0.000 1.112 112 L HN -0.483 nan 8.230 nan 0.000 0.465 113 V N 4.456 124.334 119.914 -0.061 0.000 2.443 113 V HA 0.282 4.402 4.120 0.000 0.000 0.293 113 V C -2.075 173.934 176.094 -0.142 0.000 1.021 113 V CA -1.696 60.546 62.300 -0.096 0.000 0.848 113 V CB 1.818 33.514 31.823 -0.211 0.000 0.998 113 V HN 0.627 nan 8.190 nan 0.000 0.424 114 P HA -0.007 nan 4.420 nan 0.000 0.263 114 P C 0.003 177.233 177.300 -0.117 0.000 1.195 114 P CA -0.018 63.038 63.100 -0.074 0.000 0.762 114 P CB 0.700 32.385 31.700 -0.025 0.000 0.799 115 L N 6.433 127.576 121.223 -0.133 0.000 2.700 115 L HA 0.049 4.390 4.340 0.000 0.000 0.272 115 L C -1.714 175.113 176.870 -0.071 0.000 1.176 115 L CA -1.035 53.717 54.840 -0.147 0.000 0.961 115 L CB -0.132 41.859 42.059 -0.114 0.000 1.249 115 L HN 0.276 nan 8.230 nan 0.000 0.487 116 P HA 0.041 nan 4.420 nan 0.000 0.269 116 P C -0.816 176.506 177.300 0.036 0.000 1.209 116 P CA -0.205 62.914 63.100 0.031 0.000 0.776 116 P CB 0.672 32.438 31.700 0.111 0.000 0.876 117 K N 1.053 121.477 120.400 0.039 0.000 2.412 117 K HA 0.320 4.640 4.320 0.000 0.000 0.281 117 K C 1.221 177.849 176.600 0.046 0.000 1.027 117 K CA 1.197 57.506 56.287 0.035 0.000 0.989 117 K CB -0.320 32.199 32.500 0.032 0.000 0.935 117 K HN 0.805 nan 8.250 nan 0.000 0.475 118 G N 2.585 111.409 108.800 0.040 0.000 2.159 118 G HA2 -0.214 3.746 3.960 0.000 0.000 0.227 118 G HA3 -0.214 3.746 3.960 0.000 0.000 0.227 118 G C -0.371 174.560 174.900 0.052 0.000 0.986 118 G CA -0.373 44.753 45.100 0.044 0.000 0.651 118 G HN 0.471 nan 8.290 nan 0.000 0.523 119 L N 0.290 121.544 121.223 0.051 0.000 2.422 119 L HA 0.673 5.014 4.340 0.000 0.000 0.264 119 L C 0.075 176.963 176.870 0.030 0.000 0.984 119 L CA -0.838 54.035 54.840 0.056 0.000 0.819 119 L CB 2.455 44.572 42.059 0.096 0.000 1.330 119 L HN 0.108 nan 8.230 nan 0.000 0.410 120 T N 1.499 116.066 114.554 0.022 0.000 2.943 120 T HA 0.262 4.612 4.350 0.000 0.000 0.284 120 T C 0.995 175.692 174.700 -0.006 0.000 1.015 120 T CA -0.595 61.510 62.100 0.008 0.000 1.042 120 T CB 1.602 70.467 68.868 -0.005 0.000 1.055 120 T HN 0.283 nan 8.240 nan 0.000 0.500 121 L N 2.282 123.514 121.223 0.016 0.000 1.990 121 L HA -0.098 4.242 4.340 0.000 0.000 0.213 121 L C 2.463 179.305 176.870 -0.046 0.000 1.072 121 L CA 1.880 56.745 54.840 0.041 0.000 0.755 121 L CB -0.872 41.298 42.059 0.185 0.000 0.889 121 L HN 0.670 nan 8.230 nan 0.000 0.432 122 K N -0.337 119.894 120.400 -0.281 0.000 2.097 122 K HA -0.189 4.131 4.320 0.000 0.000 0.206 122 K C 1.955 178.400 176.600 -0.258 0.000 1.049 122 K CA 1.511 57.398 56.287 -0.666 0.000 0.933 122 K CB -0.039 31.894 32.500 -0.945 0.000 0.717 122 K HN 0.373 nan 8.250 nan 0.000 0.442 123 E N 0.561 120.687 120.200 -0.123 0.000 2.110 123 E HA -0.096 4.254 4.350 0.000 0.000 0.193 123 E C 0.793 177.429 176.600 0.060 0.000 0.988 123 E CA 0.565 56.952 56.400 -0.022 0.000 0.804 123 E CB -0.089 29.616 29.700 0.009 0.000 0.745 123 E HN 0.437 nan 8.360 nan 0.000 0.458 127 I N 0.623 121.258 120.570 0.108 0.000 2.188 127 I HA 0.260 4.430 4.170 0.000 0.000 0.237 127 I C 1.959 178.159 176.117 0.140 0.000 1.073 127 I CA 1.420 62.788 61.300 0.113 0.000 1.359 127 I CB -0.690 37.402 38.000 0.153 0.000 1.083 127 I HN 0.657 nan 8.210 nan 0.000 0.412 128 G N 0.786 109.733 108.800 0.245 0.000 2.591 128 G HA2 -0.351 3.609 3.960 0.000 0.000 0.278 128 G HA3 -0.351 3.609 3.960 0.000 0.000 0.278 128 G C 0.712 175.726 174.900 0.191 0.000 1.293 128 G CA 0.457 45.698 45.100 0.235 0.000 0.930 128 G HN 0.264 nan 8.290 nan 0.000 0.562 129 T N 1.202 115.828 114.554 0.120 0.000 2.635 129 T HA -0.025 4.325 4.350 0.000 0.000 0.267 129 T C 2.915 177.668 174.700 0.089 0.000 1.040 129 T CA 3.419 65.566 62.100 0.078 0.000 1.156 129 T CB -0.827 68.053 68.868 0.020 0.000 0.863 129 T HN 1.527 nan 8.240 nan 0.000 0.430 130 A N 1.470 124.328 122.820 0.063 0.000 1.859 130 A HA -0.029 4.291 4.320 0.000 0.000 0.217 130 A C 2.668 180.256 177.584 0.007 0.000 1.198 130 A CA 2.209 54.266 52.037 0.034 0.000 0.629 130 A CB -1.518 17.503 19.000 0.034 0.000 0.830 130 A HN 0.539 nan 8.150 nan 0.000 0.446 131 G N -1.851 106.954 108.800 0.007 0.000 2.422 131 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 131 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 131 G C 1.474 176.292 174.900 -0.136 0.000 1.146 131 G CA 1.127 46.195 45.100 -0.055 0.000 0.769 131 G HN 0.484 nan 8.290 nan 0.000 0.547 132 F N 2.073 121.852 119.950 -0.286 0.000 2.102 132 F HA -0.088 4.440 4.527 0.000 0.000 0.298 132 F C 2.932 178.577 175.800 -0.258 0.000 1.105 132 F CA 2.119 59.875 58.000 -0.407 0.000 1.239 132 F CB -0.476 38.296 39.000 -0.381 0.000 0.991 132 F HN 0.112 nan 8.300 nan 0.000 0.474 133 T N 0.623 115.183 114.554 0.009 0.000 2.665 133 T HA -0.252 4.099 4.350 0.000 0.000 0.268 133 T C 2.178 176.785 174.700 -0.156 0.000 1.035 133 T CA 1.573 63.641 62.100 -0.054 0.000 1.151 133 T CB -0.937 67.927 68.868 -0.007 0.000 0.862 133 T HN 0.387 nan 8.240 nan 0.000 0.438 134 A N 1.513 124.246 122.820 -0.145 0.000 1.858 134 A HA 0.142 4.463 4.320 0.000 0.000 0.216 134 A C 2.690 180.155 177.584 -0.199 0.000 1.190 134 A CA 1.962 53.909 52.037 -0.151 0.000 0.617 134 A CB -1.249 17.678 19.000 -0.121 0.000 0.827 134 A HN 0.519 nan 8.150 nan 0.000 0.443 135 A N -0.583 122.075 122.820 -0.270 0.000 1.902 135 A HA -0.067 4.253 4.320 0.000 0.000 0.217 135 A C 2.137 179.522 177.584 -0.332 0.000 1.181 135 A CA 1.801 53.655 52.037 -0.306 0.000 0.623 135 A CB -0.665 18.088 19.000 -0.412 0.000 0.818 135 A HN 0.779 nan 8.150 nan 0.000 0.443 136 L N 0.057 120.985 121.223 -0.491 0.000 2.131 136 L HA -0.089 4.251 4.340 0.000 0.000 0.210 136 L C 2.400 179.165 176.870 -0.175 0.000 1.092 136 L CA 2.395 56.985 54.840 -0.417 0.000 0.759 136 L CB -0.566 41.168 42.059 -0.542 0.000 0.903 136 L HN 0.306 nan 8.230 nan 0.000 0.435 137 S N -0.136 115.465 115.700 -0.164 0.000 2.338 137 S HA -0.108 4.362 4.470 0.000 0.000 0.218 137 S C 1.939 176.483 174.600 -0.095 0.000 1.032 137 S CA 1.681 59.814 58.200 -0.111 0.000 0.999 137 S CB -0.473 62.654 63.200 -0.121 0.000 0.905 137 S HN 0.473 nan 8.310 nan 0.000 0.439 138 I N 1.502 122.003 120.570 -0.115 0.000 2.151 138 I HA -0.300 3.870 4.170 0.000 0.000 0.243 138 I C 2.606 178.691 176.117 -0.054 0.000 1.080 138 I CA 1.745 62.976 61.300 -0.116 0.000 1.339 138 I CB -0.615 37.310 38.000 -0.126 0.000 1.039 138 I HN 0.438 nan 8.210 nan 0.000 0.409 139 H N 1.500 120.496 119.070 -0.123 0.000 2.289 139 H HA -0.229 4.327 4.556 0.000 0.000 0.296 139 H C 2.456 177.750 175.328 -0.058 0.000 1.091 139 H CA 2.119 58.112 56.048 -0.091 0.000 1.274 139 H CB 0.057 29.741 29.762 -0.131 0.000 1.364 139 H HN 0.134 nan 8.280 nan 0.000 0.490 140 R N 0.071 120.588 120.500 0.029 0.000 2.120 140 R HA -0.063 4.277 4.340 0.000 0.000 0.234 140 R C 2.844 179.139 176.300 -0.008 0.000 1.123 140 R CA 0.964 57.070 56.100 0.009 0.000 0.975 140 R CB -0.144 30.174 30.300 0.030 0.000 0.866 140 R HN 0.334 nan 8.270 nan 0.000 0.446 141 L N -0.304 120.899 121.223 -0.033 0.000 2.109 141 L HA -0.111 4.229 4.340 0.000 0.000 0.207 141 L C 2.002 178.872 176.870 0.001 0.000 1.086 141 L CA 1.308 56.135 54.840 -0.021 0.000 0.760 141 L CB -0.260 41.752 42.059 -0.078 0.000 0.910 141 L HN 0.247 nan 8.230 nan 0.000 0.437 142 E N 0.174 120.345 120.200 -0.048 0.000 2.150 142 E HA -0.216 4.134 4.350 0.000 0.000 0.193 142 E C 1.669 178.228 176.600 -0.068 0.000 0.985 142 E CA 1.149 57.530 56.400 -0.032 0.000 0.814 142 E CB 0.061 29.741 29.700 -0.034 0.000 0.752 142 E HN 0.599 nan 8.360 nan 0.000 0.466 143 E N 0.048 120.162 120.200 -0.144 0.000 2.511 143 E HA -0.121 4.229 4.350 0.000 0.000 0.196 143 E C 1.311 177.855 176.600 -0.092 0.000 1.066 143 E CA 0.506 56.820 56.400 -0.143 0.000 0.871 143 E CB 0.048 29.619 29.700 -0.215 0.000 0.863 143 E HN 0.230 nan 8.360 nan 0.000 0.520 144 H N -0.038 118.991 119.070 -0.068 0.000 2.549 144 H HA 0.184 4.740 4.556 0.000 0.000 0.279 144 H C 1.048 176.361 175.328 -0.025 0.000 1.018 144 H CA 0.807 56.830 56.048 -0.042 0.000 1.175 144 H CB 1.022 30.760 29.762 -0.039 0.000 1.485 144 H HN 0.469 nan 8.280 nan 0.000 0.543 145 G N 0.966 109.815 108.800 0.081 0.000 2.201 145 G HA2 -0.247 3.713 3.960 0.000 0.000 0.212 145 G HA3 -0.247 3.713 3.960 0.000 0.000 0.212 145 G C 0.201 175.144 174.900 0.073 0.000 0.994 145 G CA 0.134 45.273 45.100 0.066 0.000 0.644 145 G HN 0.331 nan 8.290 nan 0.000 0.508 146 L N 2.790 124.064 121.223 0.086 0.000 2.462 146 L HA 0.668 5.009 4.340 0.000 0.000 0.272 146 L C 0.605 177.578 176.870 0.172 0.000 1.166 146 L CA 1.245 56.156 54.840 0.119 0.000 0.880 146 L CB 0.851 42.966 42.059 0.093 0.000 1.142 146 L HN 0.703 nan 8.230 nan 0.000 0.473 147 T N 1.774 116.431 114.554 0.171 0.000 2.883 147 T HA 0.573 4.923 4.350 0.000 0.000 0.301 147 T C -2.195 172.499 174.700 -0.010 0.000 1.158 147 T CA -1.509 60.631 62.100 0.066 0.000 1.007 147 T CB 1.797 70.660 68.868 -0.009 0.000 1.186 147 T HN 0.378 nan 8.240 nan 0.000 0.499 148 P HA -0.121 nan 4.420 nan 0.000 0.218 148 P C 1.225 178.467 177.300 -0.095 0.000 1.146 148 P CA 1.079 63.944 63.100 -0.391 0.000 0.813 148 P CB 0.079 31.473 31.700 -0.510 0.000 0.778 149 E N -1.157 119.005 120.200 -0.064 0.000 2.502 149 E HA -0.041 4.309 4.350 0.000 0.000 0.194 149 E C 1.535 178.146 176.600 0.019 0.000 1.062 149 E CA 0.410 56.799 56.400 -0.019 0.000 0.867 149 E CB -0.414 29.272 29.700 -0.023 0.000 0.888 149 E HN 0.256 nan 8.360 nan 0.000 0.510 150 R N 1.028 121.557 120.500 0.048 0.000 2.193 150 R HA 0.133 4.473 4.340 0.000 0.000 0.213 150 R C 1.077 177.425 176.300 0.079 0.000 1.055 150 R CA 1.013 57.155 56.100 0.070 0.000 0.995 150 R CB 0.151 30.507 30.300 0.094 0.000 0.893 150 R HN 0.328 nan 8.270 nan 0.000 0.459 151 G N 0.637 109.494 108.800 0.094 0.000 2.353 151 G HA2 -0.084 3.876 3.960 0.000 0.000 0.424 151 G HA3 -0.084 3.876 3.960 0.000 0.000 0.424 151 G C -3.022 171.972 174.900 0.158 0.000 1.320 151 G CA -1.119 44.042 45.100 0.103 0.000 0.995 151 G HN -0.139 nan 8.290 nan 0.000 0.580 152 P HA 0.475 nan 4.420 nan 0.000 0.272 152 P C -0.262 177.170 177.300 0.220 0.000 1.223 152 P CA -0.193 63.030 63.100 0.206 0.000 0.784 152 P CB 1.349 33.182 31.700 0.222 0.000 0.923 153 V N 3.316 123.298 119.914 0.113 0.000 2.417 153 V HA 0.171 4.291 4.120 0.000 0.000 0.291 153 V C 0.334 176.336 176.094 -0.154 0.000 1.024 153 V CA -0.675 61.600 62.300 -0.042 0.000 0.861 153 V CB 1.353 33.066 31.823 -0.184 0.000 0.985 153 V HN 0.376 nan 8.190 nan 0.000 0.436 154 L N 7.525 128.526 121.223 -0.371 0.000 2.352 154 L HA 0.476 4.816 4.340 0.000 0.000 0.272 154 L C -0.008 176.596 176.870 -0.443 0.000 1.109 154 L CA 0.354 54.813 54.840 -0.635 0.000 0.952 154 L CB 0.677 41.821 42.059 -1.525 0.000 1.314 154 L HN 0.442 nan 8.230 nan 0.000 0.427 155 V N 4.023 123.760 119.914 -0.294 0.000 3.051 155 V HA 0.219 4.339 4.120 0.000 0.000 0.306 155 V C 1.191 177.140 176.094 -0.241 0.000 1.083 155 V CA 0.151 62.308 62.300 -0.238 0.000 1.104 155 V CB 1.193 32.911 31.823 -0.175 0.000 1.027 155 V HN 0.846 nan 8.190 nan 0.000 0.483 156 T N 1.214 115.651 114.554 -0.196 0.000 3.046 156 T HA 0.180 4.530 4.350 0.000 0.000 0.270 156 T C 1.647 176.274 174.700 -0.122 0.000 0.920 156 T CA 0.498 62.500 62.100 -0.163 0.000 0.874 156 T CB 0.286 69.050 68.868 -0.173 0.000 1.214 156 T HN 0.891 nan 8.240 nan 0.000 0.536 157 G N 2.027 110.757 108.800 -0.117 0.000 2.469 157 G HA2 0.132 4.092 3.960 0.000 0.000 0.220 157 G HA3 0.132 4.092 3.960 0.000 0.000 0.220 157 G C 1.146 176.004 174.900 -0.070 0.000 1.136 157 G CA 1.021 46.066 45.100 -0.092 0.000 0.759 157 G HN 0.892 nan 8.290 nan 0.000 0.562 158 A N -1.195 121.584 122.820 -0.069 0.000 5.483 158 A HA -0.286 4.034 4.320 0.000 0.000 0.309 158 A C 1.943 179.533 177.584 0.011 0.000 1.898 158 A CA 3.458 55.471 52.037 -0.039 0.000 0.716 158 A CB -1.884 17.087 19.000 -0.047 0.000 1.309 158 A HN 1.630 nan 8.150 nan 0.000 0.380 159 T N -0.380 114.192 114.554 0.029 0.000 3.317 159 T HA 0.472 4.822 4.350 0.000 0.000 0.250 159 T C 1.035 175.748 174.700 0.022 0.000 1.106 159 T CA 1.114 63.252 62.100 0.063 0.000 0.986 159 T CB -1.219 67.671 68.868 0.035 0.000 1.010 159 T HN 2.099 nan 8.240 nan 0.000 0.560 160 G N 0.251 109.046 108.800 -0.007 0.000 2.630 160 G HA2 0.416 4.376 3.960 0.000 0.000 0.236 160 G HA3 0.416 4.376 3.960 0.000 0.000 0.236 160 G C 1.104 176.009 174.900 0.009 0.000 1.248 160 G CA -0.384 44.706 45.100 -0.016 0.000 0.844 160 G HN 0.329 nan 8.290 nan 0.000 0.588 161 G N -0.246 108.563 108.800 0.016 0.000 2.739 161 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 161 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 161 G C 0.900 175.804 174.900 0.007 0.000 1.298 161 G CA 1.005 46.121 45.100 0.027 0.000 0.804 161 G HN 0.732 nan 8.290 nan 0.000 0.623 162 V N 1.435 121.344 119.914 -0.010 0.000 2.644 162 V HA 0.384 4.505 4.120 0.000 0.000 0.305 162 V C 1.545 177.611 176.094 -0.047 0.000 1.053 162 V CA 1.793 64.072 62.300 -0.035 0.000 1.186 162 V CB 0.408 32.205 31.823 -0.044 0.000 0.895 162 V HN 1.296 nan 8.190 nan 0.000 0.490 163 G N 4.255 113.019 108.800 -0.060 0.000 3.047 163 G HA2 -0.298 3.662 3.960 0.000 0.000 0.203 163 G HA3 -0.298 3.662 3.960 0.000 0.000 0.203 163 G C 1.313 176.181 174.900 -0.054 0.000 1.444 163 G CA 0.523 45.583 45.100 -0.068 0.000 1.020 163 G HN 0.652 nan 8.290 nan 0.000 0.563 164 S N 0.642 116.333 115.700 -0.016 0.000 2.359 164 S HA 0.041 4.511 4.470 0.000 0.000 0.224 164 S C 2.450 177.030 174.600 -0.034 0.000 1.035 164 S CA 1.848 60.051 58.200 0.004 0.000 1.018 164 S CB -0.302 62.953 63.200 0.091 0.000 0.876 164 S HN 0.432 nan 8.310 nan 0.000 0.448 165 L N 0.596 121.803 121.223 -0.027 0.000 2.156 165 L HA -0.049 4.291 4.340 0.000 0.000 0.208 165 L C 2.701 179.531 176.870 -0.067 0.000 1.095 165 L CA 0.974 55.789 54.840 -0.041 0.000 0.770 165 L CB -0.593 41.447 42.059 -0.033 0.000 0.914 165 L HN 0.314 nan 8.230 nan 0.000 0.439 166 A N -0.153 122.619 122.820 -0.080 0.000 1.877 166 A HA -0.151 4.169 4.320 0.000 0.000 0.216 166 A C 2.341 179.863 177.584 -0.104 0.000 1.186 166 A CA 1.723 53.698 52.037 -0.104 0.000 0.620 166 A CB -0.802 18.127 19.000 -0.118 0.000 0.822 166 A HN 0.159 nan 8.150 nan 0.000 0.443 167 V N -0.030 119.826 119.914 -0.097 0.000 2.233 167 V HA -0.171 3.949 4.120 0.000 0.000 0.247 167 V C 1.980 178.028 176.094 -0.077 0.000 1.050 167 V CA 1.765 64.009 62.300 -0.095 0.000 1.010 167 V CB -0.994 30.766 31.823 -0.105 0.000 0.637 167 V HN 0.586 nan 8.190 nan 0.000 0.444 171 A N 0.817 123.668 122.820 0.052 0.000 1.877 171 A HA -0.175 4.145 4.320 0.000 0.000 0.216 171 A C 2.059 179.669 177.584 0.043 0.000 1.186 171 A CA 2.114 54.177 52.037 0.044 0.000 0.620 171 A CB -0.308 18.691 19.000 -0.002 0.000 0.822 171 A HN 0.328 nan 8.150 nan 0.000 0.443 172 K N -1.198 119.220 120.400 0.031 0.000 2.283 172 K HA -0.011 4.310 4.320 0.000 0.000 0.202 172 K C 2.000 178.623 176.600 0.037 0.000 1.048 172 K CA 0.465 56.766 56.287 0.023 0.000 0.948 172 K CB -0.022 32.485 32.500 0.011 0.000 0.742 172 K HN 0.115 nan 8.250 nan 0.000 0.458 173 R N -0.250 120.301 120.500 0.085 0.000 2.307 173 R HA -0.017 4.324 4.340 0.000 0.000 0.199 173 R C 0.928 177.228 176.300 0.000 0.000 1.000 173 R CA 0.888 57.048 56.100 0.099 0.000 1.023 173 R CB 0.167 30.629 30.300 0.269 0.000 0.908 173 R HN 0.463 nan 8.270 nan 0.000 0.473 174 G N -0.449 108.356 108.800 0.008 0.000 2.159 174 G HA2 -0.284 3.676 3.960 0.000 0.000 0.227 174 G HA3 -0.284 3.676 3.960 0.000 0.000 0.227 174 G C -0.138 174.704 174.900 -0.095 0.000 0.986 174 G CA -0.040 45.020 45.100 -0.066 0.000 0.651 174 G HN 0.310 nan 8.290 nan 0.000 0.523 175 Y N 1.058 121.351 120.300 -0.012 0.000 2.314 175 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 175 Y C 1.435 177.333 175.900 -0.004 0.000 1.266 175 Y CA 0.618 58.714 58.100 -0.007 0.000 1.391 175 Y CB 0.916 39.368 38.460 -0.013 0.000 1.306 175 Y HN 0.028 nan 8.280 nan 0.000 0.558 176 T N 3.087 117.757 114.554 0.192 0.000 2.729 176 T HA 0.390 4.740 4.350 0.000 0.000 0.296 176 T C -0.651 174.121 174.700 0.120 0.000 0.928 176 T CA -0.477 61.694 62.100 0.119 0.000 1.045 176 T CB -0.020 68.908 68.868 0.099 0.000 0.902 176 T HN 0.268 nan 8.240 nan 0.000 0.500 177 V N 4.559 124.516 119.914 0.072 0.000 2.459 177 V HA 0.372 4.492 4.120 0.000 0.000 0.295 177 V C 0.113 176.219 176.094 0.022 0.000 1.029 177 V CA -0.826 61.490 62.300 0.027 0.000 0.874 177 V CB 1.768 33.583 31.823 -0.013 0.000 0.985 177 V HN 0.821 nan 8.190 nan 0.000 0.438 178 E N 3.190 123.397 120.200 0.012 0.000 2.114 178 E HA 0.660 5.010 4.350 0.000 0.000 0.266 178 E C -0.465 176.092 176.600 -0.071 0.000 0.896 178 E CA -0.426 55.989 56.400 0.025 0.000 0.750 178 E CB 2.010 31.807 29.700 0.162 0.000 1.121 178 E HN 0.811 nan 8.360 nan 0.000 0.413 179 A N 2.681 125.459 122.820 -0.069 0.000 2.312 179 A HA 0.539 4.859 4.320 0.000 0.000 0.326 179 A C -0.291 177.228 177.584 -0.109 0.000 1.172 179 A CA -0.485 51.487 52.037 -0.108 0.000 0.821 179 A CB 1.583 20.521 19.000 -0.104 0.000 1.166 179 A HN 0.434 nan 8.150 nan 0.000 0.493 180 S N 0.277 115.903 115.700 -0.125 0.000 2.473 180 S HA 0.804 5.274 4.470 0.000 0.000 0.307 180 S C -0.356 174.187 174.600 -0.094 0.000 1.094 180 S CA -0.251 57.887 58.200 -0.104 0.000 1.070 180 S CB 1.322 64.454 63.200 -0.113 0.000 1.019 180 S HN 1.036 nan 8.310 nan 0.000 0.480 181 T N 1.677 116.183 114.554 -0.081 0.000 2.792 181 T HA 0.589 4.939 4.350 0.000 0.000 0.303 181 T C 0.613 175.305 174.700 -0.013 0.000 1.310 181 T CA 0.066 62.133 62.100 -0.056 0.000 1.007 181 T CB 1.148 69.976 68.868 -0.067 0.000 1.335 181 T HN 0.628 nan 8.240 nan 0.000 0.504 182 G N 0.869 109.671 108.800 0.004 0.000 3.159 182 G HA2 0.247 4.208 3.960 0.000 0.000 0.232 182 G HA3 0.247 4.208 3.960 0.000 0.000 0.232 182 G C -0.171 174.762 174.900 0.054 0.000 1.116 182 G CA -0.295 44.823 45.100 0.031 0.000 0.767 182 G HN 0.588 nan 8.290 nan 0.000 0.547 183 K N 0.944 121.378 120.400 0.056 0.000 2.234 183 K HA 0.600 4.920 4.320 0.000 0.000 0.277 183 K C 0.754 177.451 176.600 0.161 0.000 1.038 183 K CA -0.296 56.035 56.287 0.072 0.000 0.888 183 K CB 2.268 34.789 32.500 0.036 0.000 1.091 183 K HN -0.053 nan 8.250 nan 0.000 0.467 184 A N 2.661 125.566 122.820 0.143 0.000 2.168 184 A HA -0.047 4.273 4.320 0.000 0.000 0.215 184 A C 1.874 179.554 177.584 0.161 0.000 1.152 184 A CA 1.405 53.530 52.037 0.146 0.000 0.716 184 A CB -0.344 18.655 19.000 -0.001 0.000 0.794 184 A HN 0.808 nan 8.150 nan 0.000 0.465 185 A N -0.405 122.488 122.820 0.122 0.000 2.218 185 A HA 0.131 4.451 4.320 0.000 0.000 0.209 185 A C 1.210 178.862 177.584 0.113 0.000 1.168 185 A CA 0.473 52.562 52.037 0.087 0.000 0.804 185 A CB -0.020 19.000 19.000 0.033 0.000 0.834 185 A HN 0.429 nan 8.150 nan 0.000 0.482 186 E N -0.591 119.703 120.200 0.158 0.000 2.499 186 E HA 0.085 4.435 4.350 0.000 0.000 0.199 186 E C 0.326 177.033 176.600 0.178 0.000 1.016 186 E CA -0.206 56.284 56.400 0.150 0.000 0.933 186 E CB -0.213 29.537 29.700 0.084 0.000 1.050 186 E HN 0.701 nan 8.360 nan 0.000 0.462 187 H N 0.976 120.099 119.070 0.088 0.000 2.372 187 H HA -0.039 4.517 4.556 0.000 0.000 0.301 187 H C 0.895 176.264 175.328 0.068 0.000 1.065 187 H CA 1.127 57.216 56.048 0.068 0.000 1.364 187 H CB 0.548 30.336 29.762 0.043 0.000 1.406 187 H HN 0.125 nan 8.280 nan 0.000 0.521 188 D N 0.247 120.768 120.400 0.201 0.000 2.178 188 D HA -0.140 4.500 4.640 0.000 0.000 0.202 188 D C 1.926 178.301 176.300 0.124 0.000 0.974 188 D CA 0.624 54.703 54.000 0.131 0.000 0.841 188 D CB -0.481 40.386 40.800 0.111 0.000 0.953 188 D HN 0.416 nan 8.370 nan 0.000 0.478 189 Y N 0.921 121.238 120.300 0.028 0.000 2.242 189 Y HA -0.072 4.478 4.550 0.000 0.000 0.291 189 Y C 1.851 177.747 175.900 -0.007 0.000 1.137 189 Y CA 1.177 59.282 58.100 0.009 0.000 1.181 189 Y CB -0.143 38.321 38.460 0.006 0.000 0.989 189 Y HN -0.093 nan 8.280 nan 0.000 0.527 190 L N -0.149 121.019 121.223 -0.091 0.000 2.291 190 L HA -0.085 4.255 4.340 0.000 0.000 0.214 190 L C 2.567 179.346 176.870 -0.152 0.000 1.120 190 L CA 0.950 55.674 54.840 -0.192 0.000 0.799 190 L CB -0.321 41.679 42.059 -0.098 0.000 0.925 190 L HN 0.116 nan 8.230 nan 0.000 0.446 191 R N -0.820 119.631 120.500 -0.082 0.000 2.153 191 R HA -0.049 4.291 4.340 0.000 0.000 0.218 191 R C 2.128 178.386 176.300 -0.070 0.000 1.072 191 R CA 0.581 56.651 56.100 -0.051 0.000 0.990 191 R CB 0.119 30.416 30.300 -0.004 0.000 0.889 191 R HN 0.114 nan 8.270 nan 0.000 0.452 192 V N 0.987 120.841 119.914 -0.099 0.000 2.667 192 V HA -0.160 3.960 4.120 0.000 0.000 0.252 192 V C 2.007 178.017 176.094 -0.140 0.000 1.065 192 V CA 1.251 63.493 62.300 -0.097 0.000 1.083 192 V CB -0.176 31.603 31.823 -0.074 0.000 0.692 192 V HN 0.344 nan 8.190 nan 0.000 0.468 193 L N 0.116 121.202 121.223 -0.227 0.000 2.217 193 L HA 0.119 4.459 4.340 0.000 0.000 0.211 193 L C 1.747 178.544 176.870 -0.120 0.000 1.107 193 L CA 1.392 56.105 54.840 -0.212 0.000 0.783 193 L CB -0.507 41.373 42.059 -0.299 0.000 0.919 193 L HN 0.577 nan 8.230 nan 0.000 0.442 194 G N -0.699 108.042 108.800 -0.098 0.000 2.173 194 G HA2 -0.092 3.868 3.960 0.000 0.000 0.142 194 G HA3 -0.092 3.868 3.960 0.000 0.000 0.142 194 G C 0.203 175.079 174.900 -0.040 0.000 1.019 194 G CA -0.219 44.849 45.100 -0.054 0.000 0.699 194 G HN 0.397 nan 8.290 nan 0.000 0.495 195 A N 0.225 123.011 122.820 -0.056 0.000 2.409 195 A HA 0.705 5.025 4.320 0.000 0.000 0.267 195 A C 1.255 178.831 177.584 -0.012 0.000 1.127 195 A CA 0.990 53.004 52.037 -0.037 0.000 0.795 195 A CB 0.649 19.613 19.000 -0.059 0.000 1.061 195 A HN 0.302 nan 8.150 nan 0.000 0.502 196 K N 1.012 121.418 120.400 0.009 0.000 2.097 196 K HA -0.126 4.194 4.320 0.000 0.000 0.206 196 K C 0.536 177.153 176.600 0.029 0.000 1.049 196 K CA 2.089 58.390 56.287 0.022 0.000 0.933 196 K CB 0.044 32.566 32.500 0.036 0.000 0.717 196 K HN 0.932 nan 8.250 nan 0.000 0.442 197 E N -1.833 118.387 120.200 0.033 0.000 2.392 197 E HA 0.353 4.703 4.350 0.000 0.000 0.279 197 E C -1.395 175.224 176.600 0.032 0.000 0.964 197 E CA -1.079 55.347 56.400 0.044 0.000 0.777 197 E CB 1.832 31.568 29.700 0.061 0.000 1.249 197 E HN -0.211 nan 8.360 nan 0.000 0.449 198 V N 2.424 122.361 119.914 0.039 0.000 2.398 198 V HA 0.335 4.455 4.120 0.000 0.000 0.286 198 V C 0.049 176.173 176.094 0.051 0.000 1.026 198 V CA -0.833 61.457 62.300 -0.018 0.000 0.868 198 V CB 1.001 32.742 31.823 -0.137 0.000 0.982 198 V HN 0.602 nan 8.190 nan 0.000 0.443 199 L N 3.921 125.161 121.223 0.030 0.000 2.312 199 L HA 0.645 4.985 4.340 0.000 0.000 0.281 199 L C 0.902 177.825 176.870 0.088 0.000 1.070 199 L CA -0.192 54.697 54.840 0.082 0.000 0.805 199 L CB 1.553 43.668 42.059 0.094 0.000 1.174 199 L HN 0.836 nan 8.230 nan 0.000 0.434 208 R N 4.058 124.562 120.500 0.007 0.000 2.787 208 R HA 0.580 4.921 4.340 0.000 0.000 0.271 208 R C 0.468 176.762 176.300 -0.011 0.000 0.993 208 R CA -0.717 55.383 56.100 -0.001 0.000 0.993 208 R CB 1.393 31.692 30.300 -0.001 0.000 1.155 208 R HN 0.762 nan 8.270 nan 0.000 0.486 209 I N -0.543 120.020 120.570 -0.012 0.000 4.439 209 I HA 0.136 4.306 4.170 0.000 0.000 0.331 209 I C 0.886 176.992 176.117 -0.019 0.000 1.345 209 I CA -0.010 61.280 61.300 -0.017 0.000 1.193 209 I CB 0.433 38.426 38.000 -0.011 0.000 1.221 209 I HN 0.681 nan 8.210 nan 0.000 0.429 210 R N 1.601 122.091 120.500 -0.017 0.000 2.562 210 R HA 0.603 4.943 4.340 0.000 0.000 0.217 210 R C -2.098 174.187 176.300 -0.025 0.000 1.234 210 R CA -0.627 55.461 56.100 -0.020 0.000 1.027 210 R CB -2.183 28.108 30.300 -0.016 0.000 1.525 210 R HN 0.018 nan 8.270 nan 0.000 0.527 211 P HA -0.219 nan 4.420 nan 0.000 0.296 211 P C 0.439 177.711 177.300 -0.048 0.000 1.924 211 P CA 1.441 64.520 63.100 -0.034 0.000 1.703 211 P CB 0.084 31.763 31.700 -0.034 0.000 0.419 212 L N -3.588 117.599 121.223 -0.059 0.000 2.592 212 L HA 0.288 4.628 4.340 0.000 0.000 0.227 212 L C 0.278 177.088 176.870 -0.100 0.000 1.127 212 L CA 0.285 55.084 54.840 -0.069 0.000 0.884 212 L CB -0.970 41.050 42.059 -0.063 0.000 1.065 212 L HN -0.002 nan 8.230 nan 0.000 0.457 213 D N 2.265 122.590 120.400 -0.125 0.000 2.497 213 D HA -0.024 4.617 4.640 0.000 0.000 0.285 213 D C 0.887 177.076 176.300 -0.185 0.000 1.452 213 D CA 0.891 54.771 54.000 -0.201 0.000 1.132 213 D CB 0.326 40.994 40.800 -0.219 0.000 1.132 213 D HN 0.290 nan 8.370 nan 0.000 0.555 214 K N 0.713 121.009 120.400 -0.174 0.000 2.590 214 K HA 0.073 4.393 4.320 0.000 0.000 0.218 214 K C -0.549 175.982 176.600 -0.116 0.000 1.536 214 K CA -0.048 56.166 56.287 -0.122 0.000 1.013 214 K CB 0.695 33.145 32.500 -0.083 0.000 1.265 214 K HN 0.334 nan 8.250 nan 0.000 0.603 215 Q N 0.127 119.841 119.800 -0.144 0.000 2.795 215 Q HA 0.235 4.575 4.340 0.000 0.000 0.220 215 Q C -0.441 175.463 176.000 -0.160 0.000 0.795 215 Q CA -0.530 55.201 55.803 -0.120 0.000 0.875 215 Q CB 0.948 29.658 28.738 -0.047 0.000 1.467 215 Q HN 0.151 nan 8.270 nan 0.000 0.449 216 R N 0.037 120.374 120.500 -0.272 0.000 2.526 216 R HA 0.280 4.620 4.340 0.000 0.000 0.346 216 R C -1.051 175.089 176.300 -0.268 0.000 0.926 216 R CA -0.337 55.568 56.100 -0.325 0.000 1.147 216 R CB 0.873 30.892 30.300 -0.468 0.000 1.629 216 R HN 0.333 nan 8.270 nan 0.000 0.516 217 W N 1.001 122.292 121.300 -0.016 0.000 2.417 217 W HA 0.583 5.243 4.660 0.000 0.000 0.315 217 W C 0.586 177.094 176.519 -0.019 0.000 1.045 217 W CA -1.317 56.017 57.345 -0.019 0.000 1.221 217 W CB 1.716 31.155 29.460 -0.035 0.000 1.309 217 W HN 0.096 nan 8.180 nan 0.000 0.453 218 A N 3.123 126.073 122.820 0.217 0.000 1.898 218 A HA 0.303 4.623 4.320 0.000 0.000 0.216 218 A C 0.958 178.590 177.584 0.081 0.000 1.181 218 A CA 2.050 54.163 52.037 0.127 0.000 0.620 218 A CB -0.096 18.983 19.000 0.130 0.000 0.819 218 A HN 0.572 nan 8.150 nan 0.000 0.442 219 A N -2.763 120.091 122.820 0.056 0.000 2.533 219 A HA 0.828 5.148 4.320 0.000 0.000 0.293 219 A C -0.664 176.867 177.584 -0.088 0.000 1.228 219 A CA -0.057 51.964 52.037 -0.028 0.000 0.689 219 A CB 0.449 19.403 19.000 -0.077 0.000 1.303 219 A HN 1.776 nan 8.150 nan 0.000 0.444 220 A N -1.005 121.732 122.820 -0.139 0.000 2.574 220 A HA 0.670 4.991 4.320 0.000 0.000 0.297 220 A C -1.766 175.706 177.584 -0.186 0.000 1.062 220 A CA -0.359 51.548 52.037 -0.215 0.000 0.686 220 A CB 1.412 20.272 19.000 -0.234 0.000 1.285 220 A HN 1.528 nan 8.150 nan 0.000 0.403 221 V N 2.423 122.213 119.914 -0.208 0.000 2.376 221 V HA 0.425 4.546 4.120 0.000 0.000 0.287 221 V C -1.085 174.912 176.094 -0.162 0.000 1.015 221 V CA -0.370 61.829 62.300 -0.168 0.000 0.834 221 V CB 1.588 33.311 31.823 -0.168 0.000 1.001 221 V HN 0.867 nan 8.190 nan 0.000 0.428 222 D N 7.681 128.004 120.400 -0.129 0.000 2.464 222 D HA 0.402 5.042 4.640 0.000 0.000 0.243 222 D C -2.318 173.925 176.300 -0.096 0.000 1.104 222 D CA -1.656 52.275 54.000 -0.115 0.000 0.883 222 D CB 2.595 43.339 40.800 -0.093 0.000 1.050 222 D HN 0.256 nan 8.370 nan 0.000 0.524 223 P HA 0.085 nan 4.420 nan 0.000 0.261 223 P C 0.597 177.836 177.300 -0.102 0.000 1.352 223 P CA 0.067 63.111 63.100 -0.093 0.000 0.891 223 P CB 0.249 31.893 31.700 -0.094 0.000 1.383 224 V N -4.149 115.705 119.914 -0.100 0.000 2.887 224 V HA 0.659 4.779 4.120 0.000 0.000 0.370 224 V C 1.172 177.215 176.094 -0.085 0.000 1.322 224 V CA -0.134 62.099 62.300 -0.111 0.000 1.267 224 V CB -0.518 31.239 31.823 -0.111 0.000 1.344 224 V HN 0.234 nan 8.190 nan 0.000 0.573 225 G N 0.287 109.045 108.800 -0.069 0.000 2.179 225 G HA2 0.045 4.006 3.960 0.000 0.000 0.257 225 G HA3 0.045 4.006 3.960 0.000 0.000 0.257 225 G C 1.194 176.074 174.900 -0.033 0.000 1.010 225 G CA 0.409 45.482 45.100 -0.046 0.000 0.736 225 G HN 2.269 nan 8.290 nan 0.000 0.513 226 G N -1.194 107.584 108.800 -0.036 0.000 2.136 226 G HA2 -0.319 3.641 3.960 0.000 0.000 0.242 226 G HA3 -0.319 3.641 3.960 0.000 0.000 0.242 226 G C 1.168 176.057 174.900 -0.018 0.000 0.989 226 G CA 1.215 46.303 45.100 -0.019 0.000 0.682 226 G HN 0.860 nan 8.290 nan 0.000 0.522 227 R N -0.102 120.378 120.500 -0.033 0.000 2.140 227 R HA -0.190 4.150 4.340 0.000 0.000 0.250 227 R C 2.713 178.997 176.300 -0.027 0.000 1.150 227 R CA 2.411 58.492 56.100 -0.031 0.000 0.966 227 R CB -0.392 29.880 30.300 -0.047 0.000 0.869 227 R HN 0.734 nan 8.270 nan 0.000 0.445 228 T N -2.547 111.983 114.554 -0.040 0.000 3.054 228 T HA 0.092 4.443 4.350 0.000 0.000 0.255 228 T C 1.633 176.312 174.700 -0.035 0.000 1.035 228 T CA -0.293 61.782 62.100 -0.042 0.000 0.941 228 T CB 0.170 68.995 68.868 -0.072 0.000 1.026 228 T HN -0.049 nan 8.240 nan 0.000 0.533 229 L N 2.099 123.310 121.223 -0.020 0.000 2.064 229 L HA -0.089 4.251 4.340 0.000 0.000 0.216 229 L C 2.924 179.788 176.870 -0.010 0.000 1.077 229 L CA 2.046 56.886 54.840 -0.002 0.000 0.766 229 L CB -1.184 40.905 42.059 0.050 0.000 0.890 229 L HN 0.478 nan 8.230 nan 0.000 0.435 230 A N -1.606 121.214 122.820 0.001 0.000 1.940 230 A HA -0.250 4.070 4.320 0.000 0.000 0.219 230 A C 2.313 179.897 177.584 0.000 0.000 1.176 230 A CA 2.551 54.588 52.037 -0.000 0.000 0.631 230 A CB -1.001 18.005 19.000 0.010 0.000 0.814 230 A HN 0.582 nan 8.150 nan 0.000 0.446 231 T N -3.439 111.124 114.554 0.015 0.000 3.031 231 T HA 0.062 4.412 4.350 0.000 0.000 0.254 231 T C 1.689 176.452 174.700 0.104 0.000 1.060 231 T CA 0.894 63.024 62.100 0.050 0.000 1.135 231 T CB -0.509 68.395 68.868 0.060 0.000 0.896 231 T HN 0.042 nan 8.240 nan 0.000 0.472 232 V N 2.244 122.199 119.914 0.068 0.000 2.255 232 V HA -0.129 3.992 4.120 0.000 0.000 0.247 232 V C 2.746 178.912 176.094 0.120 0.000 1.051 232 V CA 1.325 63.689 62.300 0.107 0.000 1.018 232 V CB -0.868 30.919 31.823 -0.060 0.000 0.641 232 V HN 0.368 nan 8.190 nan 0.000 0.445 233 L N 1.155 122.359 121.223 -0.032 0.000 2.137 233 L HA -0.156 4.184 4.340 0.000 0.000 0.213 233 L C 2.274 179.079 176.870 -0.108 0.000 1.085 233 L CA 2.647 57.393 54.840 -0.157 0.000 0.760 233 L CB -1.266 40.593 42.059 -0.334 0.000 0.893 233 L HN 0.687 nan 8.230 nan 0.000 0.434 234 S N -1.917 113.760 115.700 -0.038 0.000 2.660 234 S HA 0.230 4.700 4.470 0.000 0.000 0.227 234 S C 0.783 175.361 174.600 -0.036 0.000 0.948 234 S CA -0.417 57.757 58.200 -0.043 0.000 0.948 234 S CB 0.488 63.669 63.200 -0.032 0.000 0.779 234 S HN 0.325 nan 8.310 nan 0.000 0.487 238 Y N 1.320 121.612 120.300 -0.013 0.000 2.730 238 Y HA 0.204 4.754 4.550 0.000 0.000 0.357 238 Y C 1.022 176.925 175.900 0.005 0.000 1.167 238 Y CA 2.235 60.329 58.100 -0.011 0.000 1.579 238 Y CB -0.185 38.267 38.460 -0.014 0.000 1.262 238 Y HN 0.923 nan 8.280 nan 0.000 0.510 239 G N 2.951 111.495 108.800 -0.427 0.000 2.421 239 G HA2 -0.191 3.769 3.960 0.000 0.000 0.188 239 G HA3 -0.191 3.769 3.960 0.000 0.000 0.188 239 G C 0.612 175.429 174.900 -0.138 0.000 1.001 239 G CA -0.366 44.563 45.100 -0.284 0.000 0.693 239 G HN 1.107 nan 8.290 nan 0.000 0.479 240 G N 0.224 108.965 108.800 -0.098 0.000 2.716 240 G HA2 0.687 4.647 3.960 0.000 0.000 0.251 240 G HA3 0.687 4.647 3.960 0.000 0.000 0.251 240 G C 0.232 175.070 174.900 -0.103 0.000 1.224 240 G CA 0.784 45.848 45.100 -0.059 0.000 0.891 240 G HN 1.603 nan 8.290 nan 0.000 0.561 241 A N -1.584 121.177 122.820 -0.099 0.000 2.532 241 A HA 0.771 5.091 4.320 0.000 0.000 0.290 241 A C -1.241 176.303 177.584 -0.066 0.000 1.143 241 A CA -0.520 51.441 52.037 -0.128 0.000 0.728 241 A CB 2.005 20.840 19.000 -0.274 0.000 1.317 241 A HN 1.235 nan 8.150 nan 0.000 0.414 242 V N 0.362 120.254 119.914 -0.038 0.000 2.623 242 V HA 0.652 4.772 4.120 0.000 0.000 0.304 242 V C 0.147 176.213 176.094 -0.047 0.000 1.054 242 V CA -0.307 61.972 62.300 -0.035 0.000 0.882 242 V CB 1.506 33.342 31.823 0.021 0.000 1.002 242 V HN 1.418 nan 8.190 nan 0.000 0.424 243 A N 4.785 127.561 122.820 -0.073 0.000 2.279 243 A HA 0.747 5.068 4.320 0.000 0.000 0.306 243 A C -0.163 177.381 177.584 -0.067 0.000 1.300 243 A CA -0.408 51.587 52.037 -0.070 0.000 0.925 243 A CB 0.690 19.640 19.000 -0.084 0.000 1.152 243 A HN 1.384 nan 8.150 nan 0.000 0.544 244 V N 1.862 121.746 119.914 -0.051 0.000 2.547 244 V HA 0.950 5.070 4.120 0.000 0.000 0.299 244 V C -0.031 176.034 176.094 -0.047 0.000 1.040 244 V CA 0.182 62.453 62.300 -0.048 0.000 0.913 244 V CB 1.021 32.825 31.823 -0.031 0.000 0.992 244 V HN 1.451 nan 8.190 nan 0.000 0.449 245 S N 2.065 117.734 115.700 -0.051 0.000 2.672 245 S HA 0.947 5.417 4.470 0.000 0.000 0.271 245 S C 0.289 174.860 174.600 -0.048 0.000 1.171 245 S CA 0.125 58.298 58.200 -0.046 0.000 0.817 245 S CB 0.898 64.069 63.200 -0.049 0.000 1.150 245 S HN 2.819 nan 8.310 nan 0.000 0.478 246 G N 0.090 108.867 108.800 -0.039 0.000 2.645 246 G HA2 -0.095 3.866 3.960 0.000 0.000 0.246 246 G HA3 -0.095 3.866 3.960 0.000 0.000 0.246 246 G C -0.902 173.976 174.900 -0.036 0.000 1.322 246 G CA 0.092 45.169 45.100 -0.038 0.000 0.898 246 G HN 1.182 nan 8.290 nan 0.000 0.573 247 L N 0.131 121.327 121.223 -0.045 0.000 2.303 247 L HA 0.722 5.062 4.340 0.000 0.000 0.266 247 L C 1.319 178.138 176.870 -0.085 0.000 1.011 247 L CA -0.305 54.517 54.840 -0.031 0.000 0.818 247 L CB 2.215 44.296 42.059 0.038 0.000 1.326 247 L HN 1.135 nan 8.230 nan 0.000 0.435 248 T N -2.322 112.201 114.554 -0.052 0.000 2.824 248 T HA 0.239 4.589 4.350 0.000 0.000 0.277 248 T C 1.194 175.857 174.700 -0.063 0.000 0.975 248 T CA -0.014 62.045 62.100 -0.069 0.000 0.966 248 T CB 1.355 70.203 68.868 -0.033 0.000 1.054 248 T HN 0.690 nan 8.240 nan 0.000 0.533 249 G N -0.863 107.899 108.800 -0.064 0.000 2.498 249 G HA2 0.368 4.328 3.960 0.000 0.000 0.219 249 G HA3 0.368 4.328 3.960 0.000 0.000 0.219 249 G C 0.828 175.766 174.900 0.063 0.000 1.119 249 G CA 0.635 45.734 45.100 -0.002 0.000 0.766 249 G HN 1.305 nan 8.290 nan 0.000 0.552 250 G N -0.678 108.143 108.800 0.035 0.000 3.353 250 G HA2 0.457 4.417 3.960 0.000 0.000 0.127 250 G HA3 0.457 4.417 3.960 0.000 0.000 0.127 250 G C 0.231 175.143 174.900 0.021 0.000 1.167 250 G CA 0.426 45.548 45.100 0.037 0.000 1.459 250 G HN 0.737 nan 8.290 nan 0.000 0.702 251 A N 0.297 123.124 122.820 0.012 0.000 2.366 251 A HA 0.622 4.943 4.320 0.000 0.000 0.249 251 A C 0.112 177.698 177.584 0.004 0.000 1.084 251 A CA 0.511 52.553 52.037 0.008 0.000 0.794 251 A CB 0.660 19.663 19.000 0.007 0.000 1.034 251 A HN 0.633 nan 8.150 nan 0.000 0.491 252 E N 0.452 120.655 120.200 0.005 0.000 2.227 252 E HA 0.462 4.812 4.350 0.000 0.000 0.282 252 E C -1.270 175.332 176.600 0.004 0.000 1.015 252 E CA -0.241 56.161 56.400 0.003 0.000 0.823 252 E CB 1.073 30.776 29.700 0.005 0.000 1.081 252 E HN 0.278 nan 8.360 nan 0.000 0.396 253 V N 7.386 127.302 119.914 0.003 0.000 2.313 253 V HA 0.377 4.497 4.120 0.000 0.000 0.278 253 V C -1.980 174.123 176.094 0.015 0.000 1.017 253 V CA -1.577 60.727 62.300 0.008 0.000 0.823 253 V CB 0.842 32.667 31.823 0.003 0.000 1.010 253 V HN 0.800 nan 8.190 nan 0.000 0.443 254 P HA 0.500 nan 4.420 nan 0.000 0.274 254 P C -0.250 177.079 177.300 0.048 0.000 1.256 254 P CA -0.222 62.897 63.100 0.031 0.000 0.795 254 P CB 0.576 32.293 31.700 0.028 0.000 1.038 255 T N -3.413 111.186 114.554 0.074 0.000 2.916 255 T HA 0.582 4.932 4.350 0.000 0.000 0.292 255 T C -0.167 174.605 174.700 0.120 0.000 1.055 255 T CA -0.836 61.328 62.100 0.106 0.000 1.009 255 T CB 0.752 69.731 68.868 0.185 0.000 1.118 255 T HN 0.454 nan 8.240 nan 0.000 0.497 256 T N -0.347 114.277 114.554 0.116 0.000 2.868 256 T HA 0.378 4.728 4.350 0.000 0.000 0.292 256 T C 1.218 176.048 174.700 0.216 0.000 1.028 256 T CA -0.750 61.426 62.100 0.127 0.000 1.059 256 T CB 0.750 69.678 68.868 0.100 0.000 0.991 256 T HN 0.412 nan 8.240 nan 0.000 0.531 257 V N 0.183 120.228 119.914 0.218 0.000 2.949 257 V HA 0.004 4.124 4.120 0.000 0.000 0.245 257 V C 2.347 178.625 176.094 0.306 0.000 1.086 257 V CA 0.914 63.393 62.300 0.298 0.000 1.097 257 V CB -1.148 30.775 31.823 0.167 0.000 0.762 257 V HN 1.024 nan 8.190 nan 0.000 0.470 258 H N 2.104 121.241 119.070 0.112 0.000 2.292 258 H HA -0.158 4.398 4.556 0.000 0.000 0.292 258 H C -0.291 175.061 175.328 0.040 0.000 1.100 258 H CA 2.764 58.853 56.048 0.068 0.000 1.238 258 H CB -1.357 28.427 29.762 0.037 0.000 1.355 258 H HN 0.291 nan 8.280 nan 0.000 0.484 259 P HA -0.163 nan 4.420 nan 0.000 0.217 259 P C 1.194 178.307 177.300 -0.312 0.000 1.148 259 P CA 1.536 64.455 63.100 -0.302 0.000 0.828 259 P CB -0.284 31.209 31.700 -0.345 0.000 0.783 260 F N -1.216 118.687 119.950 -0.079 0.000 2.128 260 F HA -0.083 4.444 4.527 0.000 0.000 0.295 260 F C 2.326 178.075 175.800 -0.086 0.000 1.100 260 F CA 1.017 58.971 58.000 -0.076 0.000 1.260 260 F CB -1.056 37.914 39.000 -0.050 0.000 1.009 260 F HN -0.204 nan 8.300 nan 0.000 0.476 261 I N -0.458 120.187 120.570 0.125 0.000 2.179 261 I HA -0.290 3.880 4.170 0.000 0.000 0.242 261 I C 2.382 178.495 176.117 -0.005 0.000 1.088 261 I CA 0.914 62.255 61.300 0.069 0.000 1.357 261 I CB -0.568 37.504 38.000 0.121 0.000 1.051 261 I HN 0.095 nan 8.210 nan 0.000 0.409 262 L N 0.969 122.106 121.223 -0.143 0.000 2.021 262 L HA -0.230 4.110 4.340 0.000 0.000 0.215 262 L C 2.235 179.093 176.870 -0.021 0.000 1.074 262 L CA 2.058 56.800 54.840 -0.164 0.000 0.760 262 L CB -0.402 41.408 42.059 -0.414 0.000 0.889 262 L HN 0.141 nan 8.230 nan 0.000 0.433 263 R N -1.225 119.235 120.500 -0.066 0.000 2.432 263 R HA 0.340 4.680 4.340 0.000 0.000 0.260 263 R C 0.938 177.029 176.300 -0.347 0.000 0.935 263 R CA 0.526 56.592 56.100 -0.056 0.000 1.080 263 R CB 0.231 30.492 30.300 -0.064 0.000 1.155 263 R HN 0.444 nan 8.270 nan 0.000 0.531 264 G N 1.368 110.034 108.800 -0.223 0.000 2.273 264 G HA2 -0.251 3.709 3.960 0.000 0.000 0.280 264 G HA3 -0.251 3.709 3.960 0.000 0.000 0.280 264 G C 0.044 174.812 174.900 -0.220 0.000 1.047 264 G CA 0.133 45.076 45.100 -0.263 0.000 0.869 264 G HN 0.141 nan 8.290 nan 0.000 0.502 265 V N 0.566 120.425 119.914 -0.092 0.000 2.567 265 V HA 0.658 4.779 4.120 0.000 0.000 0.289 265 V C 0.751 176.935 176.094 0.150 0.000 1.049 265 V CA 0.094 62.386 62.300 -0.013 0.000 0.969 265 V CB 1.809 33.603 31.823 -0.048 0.000 0.995 265 V HN 0.554 nan 8.190 nan 0.000 0.471 266 S N 4.722 120.424 115.700 0.003 0.000 2.549 266 S HA 0.750 5.220 4.470 0.000 0.000 0.297 266 S C -0.726 173.860 174.600 -0.022 0.000 1.115 266 S CA -0.646 57.508 58.200 -0.077 0.000 1.059 266 S CB 1.864 64.874 63.200 -0.316 0.000 1.046 266 S HN 0.589 nan 8.310 nan 0.000 0.506 267 L N 2.706 123.829 121.223 -0.166 0.000 2.305 267 L HA 0.599 4.939 4.340 0.000 0.000 0.284 267 L C -1.506 175.288 176.870 -0.128 0.000 1.013 267 L CA -0.629 54.127 54.840 -0.140 0.000 0.819 267 L CB 0.360 42.162 42.059 -0.429 0.000 1.227 267 L HN 0.684 nan 8.230 nan 0.000 0.417 268 L N 5.779 126.957 121.223 -0.074 0.000 2.294 268 L HA 0.574 4.914 4.340 0.000 0.000 0.283 268 L C 0.796 177.641 176.870 -0.041 0.000 1.015 268 L CA -0.736 54.075 54.840 -0.050 0.000 0.831 268 L CB 1.451 43.492 42.059 -0.030 0.000 1.217 268 L HN 0.839 nan 8.230 nan 0.000 0.420 269 G N 4.903 113.680 108.800 -0.038 0.000 2.361 269 G HA2 0.399 4.360 3.960 0.000 0.000 0.260 269 G HA3 0.399 4.360 3.960 0.000 0.000 0.260 269 G C -0.144 174.746 174.900 -0.017 0.000 1.261 269 G CA -0.337 44.745 45.100 -0.029 0.000 0.897 269 G HN 0.370 nan 8.290 nan 0.000 0.499 270 I N 2.787 123.344 120.570 -0.021 0.000 2.330 270 I HA 0.209 4.379 4.170 0.000 0.000 0.286 270 I C -0.522 175.590 176.117 -0.009 0.000 1.025 270 I CA -0.916 60.373 61.300 -0.019 0.000 1.197 270 I CB 1.220 39.196 38.000 -0.040 0.000 1.358 270 I HN 0.485 nan 8.210 nan 0.000 0.467 271 D N 3.361 123.766 120.400 0.008 0.000 2.303 271 D HA 0.289 4.929 4.640 0.000 0.000 0.236 271 D C 1.068 177.382 176.300 0.023 0.000 1.068 271 D CA -0.296 53.710 54.000 0.010 0.000 0.830 271 D CB 1.442 42.261 40.800 0.031 0.000 1.109 271 D HN 0.498 nan 8.370 nan 0.000 0.496 272 S N 1.914 117.615 115.700 0.003 0.000 2.456 272 S HA -0.053 4.418 4.470 0.000 0.000 0.224 272 S C 1.781 176.270 174.600 -0.185 0.000 1.035 272 S CA 0.268 58.492 58.200 0.040 0.000 0.940 272 S CB -0.169 63.080 63.200 0.082 0.000 0.799 272 S HN 0.354 nan 8.310 nan 0.000 0.508 273 V N 0.467 120.217 119.914 -0.273 0.000 2.231 273 V HA -0.157 3.963 4.120 0.000 0.000 0.248 273 V C 1.480 177.102 176.094 -0.786 0.000 1.054 273 V CA 1.691 63.654 62.300 -0.562 0.000 1.015 273 V CB -0.990 30.452 31.823 -0.636 0.000 0.638 273 V HN 0.612 nan 8.190 nan 0.000 0.444 274 Y N -0.979 119.165 120.300 -0.259 0.000 2.751 274 Y HA 0.410 4.960 4.550 0.000 0.000 0.289 274 Y C 0.856 176.668 175.900 -0.148 0.000 1.110 274 Y CA -1.469 56.488 58.100 -0.239 0.000 1.251 274 Y CB -0.039 38.389 38.460 -0.052 0.000 1.178 274 Y HN 0.204 nan 8.280 nan 0.000 0.540 275 C N 3.509 122.760 119.300 -0.083 0.000 2.642 275 C HA 0.198 4.658 4.460 0.000 0.000 0.420 275 C C -1.462 173.600 174.990 0.120 0.000 1.349 275 C CA -1.283 57.769 59.018 0.056 0.000 1.821 275 C CB -0.091 27.735 27.740 0.144 0.000 2.637 275 C HN 0.361 nan 8.230 nan 0.000 0.605 279 L N 1.007 122.292 121.223 0.104 0.000 2.072 279 L HA 0.059 4.399 4.340 0.000 0.000 0.205 279 L C 2.867 179.796 176.870 0.099 0.000 1.079 279 L CA 1.152 56.027 54.840 0.058 0.000 0.752 279 L CB -0.137 41.949 42.059 0.045 0.000 0.906 279 L HN 0.030 nan 8.230 nan 0.000 0.436 280 R N -0.099 120.538 120.500 0.228 0.000 2.113 280 R HA -0.234 4.107 4.340 0.000 0.000 0.244 280 R C 2.285 178.857 176.300 0.453 0.000 1.142 280 R CA 1.826 58.179 56.100 0.422 0.000 0.953 280 R CB -0.296 30.240 30.300 0.394 0.000 0.860 280 R HN 0.371 nan 8.270 nan 0.000 0.438 281 L N -0.294 121.112 121.223 0.306 0.000 2.017 281 L HA -0.171 4.169 4.340 0.000 0.000 0.208 281 L C 2.725 179.721 176.870 0.210 0.000 1.073 281 L CA 1.389 56.392 54.840 0.272 0.000 0.745 281 L CB -0.530 41.631 42.059 0.171 0.000 0.894 281 L HN 0.180 nan 8.230 nan 0.000 0.432 282 R N 0.063 120.627 120.500 0.107 0.000 2.103 282 R HA -0.173 4.167 4.340 0.000 0.000 0.242 282 R C 2.257 178.521 176.300 -0.060 0.000 1.142 282 R CA 1.328 57.439 56.100 0.019 0.000 0.960 282 R CB -0.337 29.943 30.300 -0.033 0.000 0.858 282 R HN 0.289 nan 8.270 nan 0.000 0.439 283 I N -0.993 119.492 120.570 -0.142 0.000 2.315 283 I HA -0.256 3.914 4.170 0.000 0.000 0.248 283 I C 1.920 177.917 176.117 -0.199 0.000 1.117 283 I CA 1.256 62.358 61.300 -0.331 0.000 1.404 283 I CB -1.009 36.591 38.000 -0.667 0.000 1.071 283 I HN 0.285 nan 8.210 nan 0.000 0.419 284 W N 1.335 122.674 121.300 0.065 0.000 2.436 284 W HA -0.093 4.567 4.660 0.000 0.000 0.284 284 W C 2.574 179.122 176.519 0.048 0.000 1.225 284 W CA 0.347 57.752 57.345 0.100 0.000 1.271 284 W CB -0.056 29.489 29.460 0.142 0.000 1.114 284 W HN 0.066 nan 8.180 nan 0.000 0.559 285 E N 0.106 120.452 120.200 0.242 0.000 2.106 285 E HA -0.170 4.180 4.350 0.000 0.000 0.192 285 E C 1.989 178.646 176.600 0.095 0.000 0.984 285 E CA 1.016 57.506 56.400 0.150 0.000 0.806 285 E CB -0.287 29.478 29.700 0.109 0.000 0.750 285 E HN 0.305 nan 8.360 nan 0.000 0.458 286 R N 0.388 120.915 120.500 0.045 0.000 2.092 286 R HA -0.004 4.336 4.340 0.000 0.000 0.231 286 R C 2.476 178.776 176.300 0.001 0.000 1.119 286 R CA 0.570 56.675 56.100 0.008 0.000 0.970 286 R CB -0.153 30.123 30.300 -0.040 0.000 0.864 286 R HN 0.099 nan 8.270 nan 0.000 0.440 287 L N -0.567 120.650 121.223 -0.010 0.000 2.201 287 L HA -0.075 4.265 4.340 0.000 0.000 0.212 287 L C 2.115 179.038 176.870 0.089 0.000 1.105 287 L CA 1.042 55.880 54.840 -0.003 0.000 0.775 287 L CB -0.203 41.814 42.059 -0.070 0.000 0.913 287 L HN 0.273 nan 8.230 nan 0.000 0.440 288 A N -0.844 122.054 122.820 0.130 0.000 2.178 288 A HA 0.262 4.582 4.320 0.000 0.000 0.211 288 A C 1.464 179.091 177.584 0.072 0.000 1.157 288 A CA 0.856 52.963 52.037 0.116 0.000 0.780 288 A CB -0.333 18.746 19.000 0.131 0.000 0.828 288 A HN 0.391 nan 8.150 nan 0.000 0.476 289 G N -0.082 108.753 108.800 0.058 0.000 3.310 289 G HA2 0.325 4.285 3.960 0.000 0.000 0.176 289 G HA3 0.325 4.285 3.960 0.000 0.000 0.176 289 G C 0.321 175.239 174.900 0.029 0.000 1.307 289 G CA 0.552 45.677 45.100 0.042 0.000 0.935 289 G HN 0.252 nan 8.290 nan 0.000 0.628 290 D N -0.091 120.326 120.400 0.027 0.000 2.403 290 D HA -0.041 4.599 4.640 0.000 0.000 0.227 290 D C 1.252 177.563 176.300 0.019 0.000 0.995 290 D CA 0.366 54.381 54.000 0.024 0.000 0.928 290 D CB -0.033 40.784 40.800 0.028 0.000 0.887 290 D HN 0.184 nan 8.370 nan 0.000 0.529 291 L N -0.469 120.758 121.223 0.007 0.000 3.218 291 L HA 0.207 4.547 4.340 0.000 0.000 0.279 291 L C 0.404 177.262 176.870 -0.020 0.000 1.287 291 L CA -0.551 54.279 54.840 -0.016 0.000 1.024 291 L CB 0.312 42.342 42.059 -0.048 0.000 1.409 291 L HN -0.167 nan 8.230 nan 0.000 0.580 292 K N 3.044 123.446 120.400 0.002 0.000 2.284 292 K HA 0.301 4.622 4.320 0.000 0.000 0.287 292 K C -2.300 174.301 176.600 0.001 0.000 1.081 292 K CA -1.534 54.760 56.287 0.011 0.000 0.910 292 K CB 0.963 33.479 32.500 0.026 0.000 1.088 292 K HN -0.120 nan 8.250 nan 0.000 0.478 293 P HA 0.045 nan 4.420 nan 0.000 0.277 293 P C -1.010 176.287 177.300 -0.006 0.000 1.240 293 P CA -0.334 62.758 63.100 -0.014 0.000 0.798 293 P CB 0.755 32.443 31.700 -0.020 0.000 0.979 294 D N 1.730 122.122 120.400 -0.014 0.000 2.367 294 D HA 0.035 4.675 4.640 0.000 0.000 0.255 294 D C 0.929 177.226 176.300 -0.005 0.000 1.300 294 D CA -0.005 53.989 54.000 -0.010 0.000 0.959 294 D CB -0.435 40.353 40.800 -0.019 0.000 1.064 294 D HN 0.203 nan 8.370 nan 0.000 0.509 295 L N 2.928 124.155 121.223 0.005 0.000 2.395 295 L HA -0.020 4.320 4.340 0.000 0.000 0.218 295 L C 2.024 178.904 176.870 0.017 0.000 1.130 295 L CA 0.168 55.016 54.840 0.013 0.000 0.826 295 L CB -0.298 41.769 42.059 0.013 0.000 0.941 295 L HN 0.394 nan 8.230 nan 0.000 0.451 296 E N 0.884 121.092 120.200 0.013 0.000 2.097 296 E HA -0.241 4.109 4.350 0.000 0.000 0.196 296 E C 2.133 178.751 176.600 0.031 0.000 1.000 296 E CA 1.436 57.846 56.400 0.017 0.000 0.804 296 E CB -0.177 29.531 29.700 0.013 0.000 0.740 296 E HN 0.416 nan 8.360 nan 0.000 0.454 297 R N -0.195 120.325 120.500 0.034 0.000 2.189 297 R HA 0.240 4.580 4.340 0.000 0.000 0.203 297 R C 2.199 178.576 176.300 0.128 0.000 1.012 297 R CA 0.280 56.421 56.100 0.068 0.000 1.015 297 R CB 0.190 30.508 30.300 0.031 0.000 0.938 297 R HN 0.179 nan 8.270 nan 0.000 0.472 298 I N -0.503 120.124 120.570 0.094 0.000 3.860 298 I HA 0.254 4.424 4.170 0.000 0.000 0.319 298 I C 0.528 176.700 176.117 0.093 0.000 1.279 298 I CA -0.276 61.103 61.300 0.132 0.000 1.220 298 I CB 0.217 38.269 38.000 0.086 0.000 1.027 298 I HN -0.047 nan 8.210 nan 0.000 0.428 299 A N 0.982 123.839 122.820 0.061 0.000 2.356 299 A HA 0.760 5.080 4.320 0.000 0.000 0.323 299 A C -0.608 176.996 177.584 0.033 0.000 1.119 299 A CA -0.314 51.748 52.037 0.041 0.000 0.790 299 A CB 1.877 20.890 19.000 0.022 0.000 1.273 299 A HN 0.244 nan 8.150 nan 0.000 0.452 300 Q N -0.224 119.594 119.800 0.028 0.000 2.456 300 Q HA 0.529 4.869 4.340 0.000 0.000 0.284 300 Q C -1.509 174.510 176.000 0.032 0.000 1.061 300 Q CA -0.521 55.297 55.803 0.025 0.000 0.799 300 Q CB 2.272 31.021 28.738 0.018 0.000 1.445 300 Q HN 0.835 nan 8.270 nan 0.000 0.411 301 E N 2.657 122.879 120.200 0.037 0.000 2.248 301 E HA 0.573 4.923 4.350 0.000 0.000 0.267 301 E C -1.395 175.233 176.600 0.048 0.000 0.877 301 E CA -0.624 55.813 56.400 0.062 0.000 0.759 301 E CB 1.280 31.032 29.700 0.086 0.000 1.182 301 E HN 0.550 nan 8.360 nan 0.000 0.418 302 I N 0.230 120.830 120.570 0.049 0.000 3.042 302 I HA 0.587 4.757 4.170 0.000 0.000 0.310 302 I C -0.126 175.996 176.117 0.009 0.000 1.117 302 I CA -0.927 60.381 61.300 0.014 0.000 1.003 302 I CB 1.997 39.987 38.000 -0.016 0.000 1.228 302 I HN 0.493 nan 8.210 nan 0.000 0.443 303 S N 2.054 117.745 115.700 -0.016 0.000 2.707 303 S HA 0.408 4.878 4.470 0.000 0.000 0.276 303 S C 0.747 175.314 174.600 -0.055 0.000 1.179 303 S CA -0.618 57.564 58.200 -0.031 0.000 0.992 303 S CB 1.368 64.551 63.200 -0.029 0.000 1.030 303 S HN 0.835 nan 8.310 nan 0.000 0.554 304 L N 0.910 122.100 121.223 -0.055 0.000 2.093 304 L HA 0.172 4.512 4.340 0.000 0.000 0.208 304 L C 2.480 179.310 176.870 -0.066 0.000 1.085 304 L CA 2.181 56.981 54.840 -0.067 0.000 0.755 304 L CB -1.451 40.592 42.059 -0.028 0.000 0.904 304 L HN 0.913 nan 8.230 nan 0.000 0.435 305 A N -1.193 121.603 122.820 -0.039 0.000 2.172 305 A HA -0.151 4.169 4.320 0.000 0.000 0.216 305 A C 2.030 179.589 177.584 -0.042 0.000 1.154 305 A CA 1.582 53.603 52.037 -0.026 0.000 0.701 305 A CB -0.485 18.506 19.000 -0.016 0.000 0.789 305 A HN 0.645 nan 8.150 nan 0.000 0.465 306 E N -1.195 118.966 120.200 -0.065 0.000 2.460 306 E HA 0.077 4.427 4.350 0.000 0.000 0.200 306 E C 1.634 178.158 176.600 -0.126 0.000 1.011 306 E CA 0.038 56.394 56.400 -0.073 0.000 0.912 306 E CB 0.008 29.675 29.700 -0.054 0.000 0.953 306 E HN 0.510 nan 8.360 nan 0.000 0.494 307 L N 2.201 123.305 121.223 -0.199 0.000 2.021 307 L HA -0.149 4.191 4.340 0.000 0.000 0.215 307 L C -1.033 175.597 176.870 -0.400 0.000 1.074 307 L CA 2.231 56.854 54.840 -0.362 0.000 0.760 307 L CB -0.949 40.761 42.059 -0.581 0.000 0.889 307 L HN -0.001 nan 8.230 nan 0.000 0.433 308 P HA -0.219 nan 4.420 nan 0.000 0.216 308 P C 1.568 178.799 177.300 -0.116 0.000 1.153 308 P CA 1.645 64.623 63.100 -0.203 0.000 0.858 308 P CB -0.093 31.615 31.700 0.014 0.000 0.789 309 Q N -0.945 118.801 119.800 -0.091 0.000 2.061 309 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 309 Q C 2.218 178.179 176.000 -0.065 0.000 0.984 309 Q CA 1.880 57.648 55.803 -0.058 0.000 0.846 309 Q CB -0.670 28.040 28.738 -0.047 0.000 0.902 309 Q HN 0.170 nan 8.270 nan 0.000 0.421 310 A N 0.454 123.218 122.820 -0.094 0.000 1.930 310 A HA -0.143 4.177 4.320 0.000 0.000 0.217 310 A C 2.015 179.553 177.584 -0.077 0.000 1.175 310 A CA 0.965 52.955 52.037 -0.078 0.000 0.627 310 A CB -0.608 18.340 19.000 -0.087 0.000 0.815 310 A HN 0.319 nan 8.150 nan 0.000 0.443 311 L N -0.955 120.192 121.223 -0.125 0.000 2.131 311 L HA -0.194 4.146 4.340 0.000 0.000 0.210 311 L C 2.563 179.402 176.870 -0.052 0.000 1.092 311 L CA 1.647 56.425 54.840 -0.104 0.000 0.759 311 L CB -0.293 41.665 42.059 -0.168 0.000 0.903 311 L HN 0.346 nan 8.230 nan 0.000 0.435 312 K N -0.576 119.801 120.400 -0.038 0.000 2.167 312 K HA -0.068 4.252 4.320 0.000 0.000 0.203 312 K C 2.277 178.869 176.600 -0.014 0.000 1.052 312 K CA 0.808 57.087 56.287 -0.015 0.000 0.956 312 K CB 0.105 32.603 32.500 -0.002 0.000 0.735 312 K HN 0.221 nan 8.250 nan 0.000 0.451 313 R N 0.281 120.771 120.500 -0.017 0.000 2.062 313 R HA -0.059 4.281 4.340 0.000 0.000 0.229 313 R C 2.313 178.620 176.300 0.012 0.000 1.128 313 R CA 1.099 57.196 56.100 -0.005 0.000 0.960 313 R CB -0.375 29.918 30.300 -0.012 0.000 0.855 313 R HN 0.125 nan 8.270 nan 0.000 0.432 314 I N 1.247 121.826 120.570 0.014 0.000 2.335 314 I HA -0.235 3.935 4.170 0.000 0.000 0.251 314 I C 1.880 178.049 176.117 0.086 0.000 1.129 314 I CA 1.312 62.648 61.300 0.061 0.000 1.402 314 I CB 0.050 38.087 38.000 0.061 0.000 1.069 314 I HN 0.122 nan 8.210 nan 0.000 0.424 315 L N -0.105 121.114 121.223 -0.007 0.000 2.217 315 L HA -0.093 4.247 4.340 0.000 0.000 0.211 315 L C 1.837 178.734 176.870 0.045 0.000 1.107 315 L CA 1.027 55.838 54.840 -0.048 0.000 0.783 315 L CB -0.295 41.712 42.059 -0.086 0.000 0.919 315 L HN 0.171 nan 8.230 nan 0.000 0.442 316 R N -0.411 120.115 120.500 0.043 0.000 2.507 316 R HA 0.234 4.574 4.340 0.000 0.000 0.298 316 R C 0.833 177.164 176.300 0.052 0.000 0.999 316 R CA 0.456 56.582 56.100 0.044 0.000 1.082 316 R CB 0.490 30.802 30.300 0.020 0.000 1.246 316 R HN 0.225 nan 8.270 nan 0.000 0.553 317 G N 2.343 111.192 108.800 0.082 0.000 2.338 317 G HA2 -0.271 3.689 3.960 0.000 0.000 0.296 317 G HA3 -0.271 3.689 3.960 0.000 0.000 0.296 317 G C 0.153 175.070 174.900 0.028 0.000 1.040 317 G CA 0.256 45.395 45.100 0.064 0.000 1.004 317 G HN 0.516 nan 8.290 nan 0.000 0.509 318 E N -0.839 119.374 120.200 0.022 0.000 2.624 318 E HA 0.262 4.612 4.350 0.000 0.000 0.210 318 E C 0.534 177.128 176.600 -0.011 0.000 0.997 318 E CA -0.237 56.163 56.400 0.000 0.000 0.999 318 E CB 0.925 30.624 29.700 -0.002 0.000 1.040 318 E HN 0.491 nan 8.360 nan 0.000 0.469 319 L N 1.876 123.098 121.223 -0.002 0.000 2.325 319 L HA 0.431 4.771 4.340 0.000 0.000 0.281 319 L C -0.083 176.772 176.870 -0.025 0.000 1.004 319 L CA -0.607 54.226 54.840 -0.011 0.000 0.823 319 L CB 2.135 44.199 42.059 0.009 0.000 1.236 319 L HN -0.071 nan 8.230 nan 0.000 0.415 320 R N 2.285 122.746 120.500 -0.065 0.000 2.368 320 R HA 0.609 4.949 4.340 0.000 0.000 0.302 320 R C 0.628 176.894 176.300 -0.057 0.000 1.002 320 R CA 0.730 56.763 56.100 -0.112 0.000 0.929 320 R CB 1.429 31.568 30.300 -0.269 0.000 1.073 320 R HN 0.825 nan 8.270 nan 0.000 0.464 321 G N 3.217 112.027 108.800 0.017 0.000 2.536 321 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 321 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 321 G C -0.829 174.107 174.900 0.060 0.000 1.152 321 G CA -0.215 44.943 45.100 0.096 0.000 0.970 321 G HN 0.588 nan 8.290 nan 0.000 0.549 322 R N 0.297 120.832 120.500 0.059 0.000 2.744 322 R HA 0.689 5.029 4.340 0.000 0.000 0.279 322 R C -1.066 175.260 176.300 0.044 0.000 0.977 322 R CA -0.225 55.906 56.100 0.052 0.000 0.906 322 R CB 1.885 32.219 30.300 0.055 0.000 1.197 322 R HN 0.720 nan 8.270 nan 0.000 0.463 323 T N 0.782 115.364 114.554 0.046 0.000 2.841 323 T HA 0.386 4.736 4.350 0.000 0.000 0.285 323 T C 0.285 175.023 174.700 0.064 0.000 0.991 323 T CA -0.792 61.333 62.100 0.042 0.000 0.966 323 T CB 1.737 70.620 68.868 0.024 0.000 0.962 323 T HN 0.437 nan 8.240 nan 0.000 0.438 324 V N 0.774 120.732 119.914 0.073 0.000 3.211 324 V HA 0.951 5.071 4.120 0.000 0.000 0.319 324 V C -0.618 175.565 176.094 0.148 0.000 1.096 324 V CA -0.780 61.593 62.300 0.122 0.000 1.029 324 V CB 1.576 33.462 31.823 0.105 0.000 1.137 324 V HN 0.656 nan 8.190 nan 0.000 0.453 325 V N 2.005 122.050 119.914 0.218 0.000 2.588 325 V HA 0.592 4.713 4.120 0.000 0.000 0.304 325 V C -0.160 176.022 176.094 0.148 0.000 1.042 325 V CA -0.655 61.734 62.300 0.148 0.000 0.877 325 V CB 1.626 33.506 31.823 0.095 0.000 0.996 325 V HN 1.051 nan 8.190 nan 0.000 0.425 326 R N 3.856 124.361 120.500 0.009 0.000 2.295 326 R HA 0.775 5.115 4.340 0.000 0.000 0.324 326 R C -1.474 174.717 176.300 -0.182 0.000 0.968 326 R CA -0.447 55.504 56.100 -0.249 0.000 0.837 326 R CB 1.058 31.237 30.300 -0.201 0.000 1.133 326 R HN 0.658 nan 8.270 nan 0.000 0.450 327 L N 0.000 121.092 121.223 -0.218 0.000 2.949 327 L HA 0.000 4.340 4.340 0.000 0.000 0.249 327 L CA 0.000 54.760 54.840 -0.134 0.000 0.813 327 L CB 0.000 42.019 42.059 -0.068 0.000 0.961 327 L HN 0.000 nan 8.230 nan 0.000 0.502