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 2ppv_1_A DATA FIRST_RESID 2 DATA SEQUENCE KQXNVVLIGG GTGLSVLARG LREFPIDITA IVTVADNGGS TGKIRDVXDI DATA SEQUENCE PAPGDIRNVI AALSDSESIL TQLFQYRFGE NQVDGHSLGN LVIAGXTNIT DATA SEQUENCE NDFGHAIKEL SKVLNIKGQV IPSTNASVQL NAVXEDGEIV HGETNIPKTH DATA SEQUENCE KKIDRVFLEP SDVEPXNEAI EALEQADLIV LGPGSLYTSV ISNLCVKGIS DATA SEQUENCE EALLRTSAPK LYVSNVXTQP GETDNYDVKE HIDALTRQVG EPFIDFVICS DATA SEQUENCE SESYSKDVLQ RYEEKNSKPV AVHKEQLKDS GIRVLTASNL VEISNEHYVR DATA SEQUENCE HNTKVLSKXI YELALELTST IRFTP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.621 176.600 0.034 0.000 0.988 2 K CA 0.000 56.303 56.287 0.026 0.000 0.838 2 K CB 0.000 32.515 32.500 0.025 0.000 1.064 6 V N 1.916 121.851 119.914 0.034 0.000 2.459 6 V HA 0.516 4.636 4.120 0.000 0.000 0.295 6 V C 0.216 176.332 176.094 0.035 0.000 1.029 6 V CA -0.693 61.624 62.300 0.029 0.000 0.874 6 V CB 1.998 33.835 31.823 0.024 0.000 0.985 6 V HN 0.314 nan 8.190 nan 0.000 0.438 7 V N 6.278 126.215 119.914 0.039 0.000 2.398 7 V HA 0.500 4.620 4.120 0.000 0.000 0.286 7 V C -0.206 175.918 176.094 0.051 0.000 1.026 7 V CA -0.485 61.843 62.300 0.046 0.000 0.868 7 V CB 1.590 33.443 31.823 0.049 0.000 0.982 7 V HN 0.641 nan 8.190 nan 0.000 0.443 8 L N 6.003 127.257 121.223 0.051 0.000 2.317 8 L HA 0.657 4.997 4.340 0.000 0.000 0.281 8 L C -0.659 176.250 176.870 0.066 0.000 1.024 8 L CA -0.454 54.419 54.840 0.055 0.000 0.810 8 L CB 1.755 43.842 42.059 0.047 0.000 1.240 8 L HN 0.455 nan 8.230 nan 0.000 0.427 9 I N 2.176 122.794 120.570 0.080 0.000 2.418 9 I HA 0.779 4.950 4.170 0.000 0.000 0.287 9 I C 0.427 176.599 176.117 0.092 0.000 1.008 9 I CA -0.167 61.185 61.300 0.086 0.000 1.104 9 I CB 1.783 39.842 38.000 0.097 0.000 1.264 9 I HN 0.833 nan 8.210 nan 0.000 0.438 10 G N 3.796 112.646 108.800 0.083 0.000 2.498 10 G HA2 0.669 4.629 3.960 0.000 0.000 0.181 10 G HA3 0.669 4.629 3.960 0.000 0.000 0.181 10 G C -1.031 173.914 174.900 0.075 0.000 1.169 10 G CA 0.020 45.169 45.100 0.083 0.000 0.992 10 G HN 0.924 nan 8.290 nan 0.000 0.490 11 G N -2.003 106.840 108.800 0.070 0.000 2.404 11 G HA2 0.764 4.724 3.960 0.000 0.000 0.298 11 G HA3 0.764 4.724 3.960 0.000 0.000 0.298 11 G C 0.185 175.120 174.900 0.059 0.000 1.577 11 G CA 1.355 46.493 45.100 0.065 0.000 0.847 11 G HN 2.665 nan 8.290 nan 0.000 0.598 12 G N -0.702 108.129 108.800 0.052 0.000 2.728 12 G HA2 0.275 4.235 3.960 0.000 0.000 0.294 12 G HA3 0.275 4.235 3.960 0.000 0.000 0.294 12 G C 1.218 176.144 174.900 0.044 0.000 1.342 12 G CA 0.699 45.826 45.100 0.045 0.000 0.866 12 G HN 2.301 nan 8.290 nan 0.000 0.534 13 T N -1.938 112.640 114.554 0.038 0.000 2.962 13 T HA 0.146 4.496 4.350 0.000 0.000 0.270 13 T C 2.560 177.288 174.700 0.046 0.000 1.088 13 T CA 2.107 64.229 62.100 0.037 0.000 1.127 13 T CB -0.516 68.368 68.868 0.027 0.000 0.883 13 T HN 1.991 nan 8.240 nan 0.000 0.493 14 G N 1.649 110.481 108.800 0.053 0.000 2.446 14 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 14 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 14 G C 1.406 176.337 174.900 0.050 0.000 1.168 14 G CA 1.027 46.164 45.100 0.061 0.000 0.771 14 G HN 0.489 nan 8.290 nan 0.000 0.551 15 L N 1.029 122.281 121.223 0.050 0.000 2.027 15 L HA 0.059 4.399 4.340 0.000 0.000 0.206 15 L C 2.970 179.868 176.870 0.047 0.000 1.074 15 L CA 2.384 57.252 54.840 0.048 0.000 0.745 15 L CB -0.712 41.380 42.059 0.055 0.000 0.898 15 L HN 0.181 nan 8.230 nan 0.000 0.433 16 S N -0.912 114.817 115.700 0.048 0.000 2.359 16 S HA -0.185 4.285 4.470 0.000 0.000 0.224 16 S C 1.983 176.609 174.600 0.044 0.000 1.035 16 S CA 1.557 59.785 58.200 0.048 0.000 1.018 16 S CB -0.607 62.620 63.200 0.046 0.000 0.876 16 S HN 0.343 nan 8.310 nan 0.000 0.448 17 V N 1.740 121.679 119.914 0.042 0.000 2.343 17 V HA -0.123 3.998 4.120 0.000 0.000 0.247 17 V C 2.244 178.363 176.094 0.043 0.000 1.051 17 V CA 1.539 63.864 62.300 0.042 0.000 1.036 17 V CB -0.623 31.227 31.823 0.045 0.000 0.654 17 V HN 0.355 nan 8.190 nan 0.000 0.451 18 L N 0.854 122.100 121.223 0.039 0.000 2.056 18 L HA 0.001 4.341 4.340 0.000 0.000 0.207 18 L C 2.446 179.340 176.870 0.041 0.000 1.078 18 L CA 2.293 57.151 54.840 0.030 0.000 0.749 18 L CB -1.038 41.027 42.059 0.010 0.000 0.901 18 L HN 0.206 nan 8.230 nan 0.000 0.433 19 A N -0.245 122.601 122.820 0.043 0.000 1.908 19 A HA -0.274 4.046 4.320 0.000 0.000 0.218 19 A C 2.556 180.170 177.584 0.051 0.000 1.181 19 A CA 1.929 53.995 52.037 0.048 0.000 0.627 19 A CB -0.682 18.346 19.000 0.047 0.000 0.818 19 A HN 0.521 nan 8.150 nan 0.000 0.445 20 R N -0.649 119.878 120.500 0.046 0.000 2.092 20 R HA -0.079 4.261 4.340 0.000 0.000 0.231 20 R C 2.197 178.524 176.300 0.046 0.000 1.119 20 R CA 1.451 57.575 56.100 0.039 0.000 0.970 20 R CB -0.612 29.708 30.300 0.033 0.000 0.864 20 R HN 0.458 nan 8.270 nan 0.000 0.440 21 G N 0.649 109.486 108.800 0.062 0.000 2.408 21 G HA2 -0.197 3.764 3.960 0.000 0.000 0.217 21 G HA3 -0.197 3.764 3.960 0.000 0.000 0.217 21 G C 1.367 176.368 174.900 0.169 0.000 1.150 21 G CA 0.447 45.603 45.100 0.093 0.000 0.776 21 G HN 0.249 nan 8.290 nan 0.000 0.542 22 L N -0.263 121.054 121.223 0.155 0.000 2.291 22 L HA 0.106 4.446 4.340 0.000 0.000 0.214 22 L C 2.849 179.842 176.870 0.205 0.000 1.120 22 L CA 0.187 55.164 54.840 0.228 0.000 0.799 22 L CB -0.186 41.942 42.059 0.116 0.000 0.925 22 L HN 0.093 nan 8.230 nan 0.000 0.446 23 R N 0.352 120.910 120.500 0.097 0.000 2.285 23 R HA -0.104 4.236 4.340 0.000 0.000 0.213 23 R C 1.367 177.646 176.300 -0.035 0.000 1.068 23 R CA 0.617 56.739 56.100 0.037 0.000 1.004 23 R CB 0.048 30.358 30.300 0.017 0.000 0.873 23 R HN 0.366 nan 8.270 nan 0.000 0.467 24 E N -0.354 119.793 120.200 -0.089 0.000 2.516 24 E HA -0.053 4.297 4.350 0.000 0.000 0.199 24 E C -0.256 175.909 176.600 -0.726 0.000 1.069 24 E CA 0.619 56.790 56.400 -0.383 0.000 0.876 24 E CB -0.037 29.360 29.700 -0.504 0.000 0.843 24 E HN 0.119 nan 8.360 nan 0.000 0.530 25 F N 0.333 120.174 119.950 -0.182 0.000 2.579 25 F HA 0.312 4.839 4.527 -0.000 0.000 0.324 25 F C -1.921 173.758 175.800 -0.202 0.000 1.058 25 F CA -2.858 54.942 58.000 -0.334 0.000 0.944 25 F CB 1.421 40.105 39.000 -0.525 0.000 1.245 25 F HN -0.293 nan 8.300 nan 0.000 0.477 26 P HA 0.175 nan 4.420 nan 0.000 0.241 26 P C -0.969 176.424 177.300 0.155 0.000 1.760 26 P CA 0.508 63.648 63.100 0.067 0.000 1.081 26 P CB -0.548 31.200 31.700 0.080 0.000 1.975 27 I N -1.873 118.776 120.570 0.132 0.000 2.769 27 I HA 0.516 4.686 4.170 0.000 0.000 0.298 27 I C -1.116 175.050 176.117 0.083 0.000 1.128 27 I CA -1.276 60.103 61.300 0.132 0.000 1.031 27 I CB 2.691 40.793 38.000 0.170 0.000 1.235 27 I HN -0.268 nan 8.210 nan 0.000 0.423 28 D N 6.148 126.587 120.400 0.066 0.000 2.339 28 D HA 0.488 5.128 4.640 0.000 0.000 0.241 28 D C -0.120 176.208 176.300 0.046 0.000 1.183 28 D CA 0.219 54.247 54.000 0.047 0.000 0.859 28 D CB 1.543 42.366 40.800 0.037 0.000 1.067 28 D HN 0.419 nan 8.370 nan 0.000 0.484 29 I N 1.809 122.406 120.570 0.044 0.000 2.342 29 I HA 0.145 4.315 4.170 0.000 0.000 0.291 29 I C 0.568 176.707 176.117 0.037 0.000 1.010 29 I CA -0.064 61.262 61.300 0.043 0.000 1.308 29 I CB 1.144 39.172 38.000 0.046 0.000 1.400 29 I HN 0.026 nan 8.210 nan 0.000 0.488 30 T N 5.688 120.265 114.554 0.038 0.000 2.792 30 T HA 0.659 5.010 4.350 0.000 0.000 0.280 30 T C -0.332 174.394 174.700 0.044 0.000 0.990 30 T CA -0.564 61.559 62.100 0.038 0.000 0.960 30 T CB 1.506 70.396 68.868 0.037 0.000 0.939 30 T HN 0.649 nan 8.240 nan 0.000 0.439 31 A N 3.927 126.775 122.820 0.047 0.000 2.318 31 A HA 0.774 5.094 4.320 0.000 0.000 0.317 31 A C -0.396 177.223 177.584 0.059 0.000 1.159 31 A CA -0.700 51.369 52.037 0.054 0.000 0.799 31 A CB 0.316 19.349 19.000 0.055 0.000 1.194 31 A HN 0.877 nan 8.150 nan 0.000 0.479 32 I N 3.122 123.729 120.570 0.062 0.000 2.312 32 I HA 0.397 4.567 4.170 0.000 0.000 0.290 32 I C -0.703 175.458 176.117 0.074 0.000 1.008 32 I CA -0.576 60.764 61.300 0.067 0.000 1.226 32 I CB 1.600 39.637 38.000 0.062 0.000 1.371 32 I HN 0.298 nan 8.210 nan 0.000 0.468 33 V N 4.450 124.414 119.914 0.083 0.000 2.540 33 V HA 0.296 4.416 4.120 0.000 0.000 0.302 33 V C 0.298 176.447 176.094 0.090 0.000 1.035 33 V CA -0.722 61.630 62.300 0.088 0.000 0.873 33 V CB 1.931 33.812 31.823 0.098 0.000 0.992 33 V HN 0.749 nan 8.190 nan 0.000 0.428 34 T N 2.895 117.495 114.554 0.077 0.000 2.930 34 T HA 0.254 4.604 4.350 0.000 0.000 0.306 34 T C 0.516 175.253 174.700 0.061 0.000 1.045 34 T CA 0.317 62.455 62.100 0.064 0.000 1.134 34 T CB 0.890 69.790 68.868 0.054 0.000 0.961 34 T HN 0.967 nan 8.240 nan 0.000 0.545 35 V N 2.399 122.335 119.914 0.038 0.000 3.006 35 V HA 0.664 4.784 4.120 0.000 0.000 0.357 35 V C 1.342 177.410 176.094 -0.044 0.000 1.377 35 V CA 0.258 62.557 62.300 -0.002 0.000 1.198 35 V CB -0.393 31.406 31.823 -0.040 0.000 1.216 35 V HN 0.864 nan 8.190 nan 0.000 0.520 36 A N -0.126 122.683 122.820 -0.019 0.000 2.267 36 A HA 0.254 4.574 4.320 0.000 0.000 0.213 36 A C 0.823 178.390 177.584 -0.028 0.000 1.192 36 A CA 0.337 52.356 52.037 -0.031 0.000 0.851 36 A CB -0.188 18.799 19.000 -0.022 0.000 0.881 36 A HN 0.587 nan 8.150 nan 0.000 0.494 37 D N 0.724 121.115 120.400 -0.015 0.000 2.382 37 D HA 0.171 4.812 4.640 0.000 0.000 0.240 37 D C 0.632 176.921 176.300 -0.018 0.000 1.146 37 D CA 0.546 54.540 54.000 -0.011 0.000 0.897 37 D CB 0.546 41.347 40.800 0.002 0.000 1.197 37 D HN 0.334 nan 8.370 nan 0.000 0.432 38 N N 1.142 119.833 118.700 -0.015 0.000 2.167 38 N HA 0.190 4.930 4.740 0.000 0.000 0.234 38 N C -0.009 175.494 175.510 -0.011 0.000 1.312 38 N CA -0.565 52.475 53.050 -0.016 0.000 0.861 38 N CB 0.499 38.974 38.487 -0.020 0.000 1.217 38 N HN 0.269 nan 8.380 nan 0.000 0.504 39 G N -1.166 107.629 108.800 -0.009 0.000 2.597 39 G HA2 0.627 4.587 3.960 0.000 0.000 0.317 39 G HA3 0.627 4.587 3.960 0.000 0.000 0.317 39 G C 0.616 175.510 174.900 -0.011 0.000 1.230 39 G CA -0.087 45.007 45.100 -0.010 0.000 0.996 39 G HN 0.410 nan 8.290 nan 0.000 0.490 40 G N 0.151 108.940 108.800 -0.017 0.000 2.627 40 G HA2 -0.212 3.748 3.960 0.000 0.000 0.312 40 G HA3 -0.212 3.748 3.960 0.000 0.000 0.312 40 G C 1.979 176.865 174.900 -0.023 0.000 1.299 40 G CA 2.121 47.207 45.100 -0.023 0.000 0.989 40 G HN 2.099 nan 8.290 nan 0.000 0.547 41 S N -1.384 114.304 115.700 -0.019 0.000 2.390 41 S HA -0.261 4.209 4.470 0.000 0.000 0.234 41 S C 2.228 176.848 174.600 0.034 0.000 1.063 41 S CA 3.538 61.738 58.200 0.001 0.000 1.108 41 S CB -1.295 61.903 63.200 -0.003 0.000 0.975 41 S HN 1.285 nan 8.310 nan 0.000 0.442 42 T N 1.497 116.063 114.554 0.021 0.000 2.737 42 T HA 0.107 4.457 4.350 0.000 0.000 0.265 42 T C 2.053 176.768 174.700 0.025 0.000 1.038 42 T CA 1.357 63.474 62.100 0.028 0.000 1.144 42 T CB -1.252 67.624 68.868 0.014 0.000 0.866 42 T HN 0.675 nan 8.240 nan 0.000 0.434 43 G N 1.516 110.321 108.800 0.009 0.000 2.442 43 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 43 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 43 G C 1.609 176.517 174.900 0.013 0.000 1.141 43 G CA 0.799 45.901 45.100 0.003 0.000 0.763 43 G HN 0.431 nan 8.290 nan 0.000 0.554 44 K N -0.576 119.830 120.400 0.011 0.000 2.063 44 K HA -0.063 4.258 4.320 0.000 0.000 0.208 44 K C 2.299 178.989 176.600 0.149 0.000 1.048 44 K CA 1.191 57.483 56.287 0.009 0.000 0.928 44 K CB -0.188 32.228 32.500 -0.141 0.000 0.713 44 K HN 0.351 nan 8.250 nan 0.000 0.442 45 I N 1.102 121.782 120.570 0.183 0.000 2.406 45 I HA -0.154 4.016 4.170 0.000 0.000 0.249 45 I C 1.823 177.985 176.117 0.074 0.000 1.122 45 I CA 1.182 62.582 61.300 0.167 0.000 1.431 45 I CB 0.055 38.123 38.000 0.113 0.000 1.087 45 I HN -0.010 nan 8.210 nan 0.000 0.424 46 R N 0.412 120.936 120.500 0.040 0.000 2.148 46 R HA -0.117 4.223 4.340 0.000 0.000 0.227 46 R C 1.685 177.990 176.300 0.009 0.000 1.103 46 R CA 1.340 57.444 56.100 0.007 0.000 0.983 46 R CB -0.501 29.790 30.300 -0.015 0.000 0.874 46 R HN 0.406 nan 8.270 nan 0.000 0.451 47 D N 0.577 120.988 120.400 0.019 0.000 2.117 47 D HA -0.081 4.559 4.640 0.000 0.000 0.197 47 D C 1.117 177.430 176.300 0.023 0.000 0.987 47 D CA 0.789 54.798 54.000 0.015 0.000 0.829 47 D CB -0.219 40.589 40.800 0.014 0.000 0.961 47 D HN -0.071 nan 8.370 nan 0.000 0.460 51 I N 2.531 123.060 120.570 -0.070 0.000 2.827 51 I HA 0.580 4.750 4.170 0.000 0.000 0.298 51 I C -2.557 173.402 176.117 -0.263 0.000 1.235 51 I CA -2.546 58.678 61.300 -0.127 0.000 1.021 51 I CB 2.502 40.478 38.000 -0.040 0.000 1.259 51 I HN 0.065 nan 8.210 nan 0.000 0.427 52 P HA 0.083 nan 4.420 nan 0.000 0.269 52 P C -0.985 176.026 177.300 -0.483 0.000 1.217 52 P CA -0.218 62.516 63.100 -0.611 0.000 0.783 52 P CB 0.432 31.512 31.700 -1.033 0.000 0.898 53 A N 3.752 126.424 122.820 -0.246 0.000 2.537 53 A HA 0.164 4.484 4.320 0.000 0.000 0.260 53 A C -1.346 176.258 177.584 0.034 0.000 1.082 53 A CA -0.331 51.657 52.037 -0.082 0.000 0.765 53 A CB -0.876 18.103 19.000 -0.034 0.000 1.019 53 A HN 0.425 nan 8.150 nan 0.000 0.507 54 P HA 0.038 nan 4.420 nan 0.000 0.230 54 P C 1.550 178.921 177.300 0.118 0.000 1.168 54 P CA 1.199 64.435 63.100 0.226 0.000 0.793 54 P CB 0.161 31.978 31.700 0.194 0.000 0.851 55 G N 0.738 109.574 108.800 0.061 0.000 2.433 55 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 55 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 55 G C 1.251 176.171 174.900 0.032 0.000 1.186 55 G CA 0.836 45.949 45.100 0.021 0.000 0.779 55 G HN 0.131 nan 8.290 nan 0.000 0.543 56 D N 0.528 120.961 120.400 0.054 0.000 2.097 56 D HA -0.058 4.582 4.640 0.000 0.000 0.195 56 D C 2.563 178.912 176.300 0.082 0.000 0.989 56 D CA 0.421 54.458 54.000 0.061 0.000 0.827 56 D CB -0.219 40.620 40.800 0.064 0.000 0.966 56 D HN 0.337 nan 8.370 nan 0.000 0.456 57 I N 0.563 121.201 120.570 0.114 0.000 2.163 57 I HA -0.265 3.905 4.170 0.000 0.000 0.243 57 I C 2.639 178.839 176.117 0.138 0.000 1.085 57 I CA 0.888 62.268 61.300 0.134 0.000 1.347 57 I CB -0.185 37.926 38.000 0.185 0.000 1.044 57 I HN -0.024 nan 8.210 nan 0.000 0.408 58 R N 1.138 121.703 120.500 0.107 0.000 2.094 58 R HA -0.224 4.116 4.340 0.000 0.000 0.239 58 R C 2.101 178.478 176.300 0.128 0.000 1.137 58 R CA 2.056 58.199 56.100 0.071 0.000 0.943 58 R CB -0.298 29.870 30.300 -0.219 0.000 0.850 58 R HN 0.407 nan 8.270 nan 0.000 0.433 59 N N 0.014 118.752 118.700 0.063 0.000 2.166 59 N HA -0.133 4.607 4.740 0.000 0.000 0.186 59 N C 1.810 177.377 175.510 0.095 0.000 1.019 59 N CA 1.396 54.488 53.050 0.070 0.000 0.856 59 N CB -0.127 38.384 38.487 0.041 0.000 0.993 59 N HN 0.115 nan 8.380 nan 0.000 0.426 60 V N 1.672 121.644 119.914 0.097 0.000 2.379 60 V HA -0.104 4.016 4.120 0.000 0.000 0.245 60 V C 2.343 178.495 176.094 0.097 0.000 1.044 60 V CA 0.863 63.215 62.300 0.087 0.000 1.036 60 V CB -0.327 31.543 31.823 0.079 0.000 0.664 60 V HN 0.168 nan 8.190 nan 0.000 0.453 61 I N 0.892 121.541 120.570 0.132 0.000 2.118 61 I HA -0.325 3.845 4.170 0.000 0.000 0.241 61 I C 2.715 178.899 176.117 0.111 0.000 1.070 61 I CA 1.834 63.205 61.300 0.119 0.000 1.327 61 I CB -0.622 37.486 38.000 0.178 0.000 1.034 61 I HN 0.309 nan 8.210 nan 0.000 0.405 62 A N 0.602 123.538 122.820 0.194 0.000 1.940 62 A HA -0.198 4.122 4.320 0.000 0.000 0.219 62 A C 2.523 180.158 177.584 0.086 0.000 1.176 62 A CA 1.934 54.070 52.037 0.164 0.000 0.631 62 A CB -0.863 18.265 19.000 0.214 0.000 0.814 62 A HN 0.474 nan 8.150 nan 0.000 0.446 63 A N -0.435 122.431 122.820 0.077 0.000 1.972 63 A HA 0.011 4.331 4.320 0.000 0.000 0.219 63 A C 1.896 179.502 177.584 0.038 0.000 1.169 63 A CA 1.393 53.461 52.037 0.052 0.000 0.635 63 A CB -0.487 18.545 19.000 0.052 0.000 0.810 63 A HN 0.487 nan 8.150 nan 0.000 0.446 64 L N 0.317 121.561 121.223 0.036 0.000 2.591 64 L HA 0.083 4.424 4.340 0.000 0.000 0.228 64 L C 1.190 178.062 176.870 0.004 0.000 1.133 64 L CA 0.255 55.107 54.840 0.020 0.000 0.880 64 L CB -0.364 41.708 42.059 0.020 0.000 1.033 64 L HN 0.517 nan 8.230 nan 0.000 0.450 65 S N -2.408 113.294 115.700 0.003 0.000 2.786 65 S HA 0.317 4.787 4.470 0.000 0.000 0.307 65 S C -0.497 174.099 174.600 -0.007 0.000 1.121 65 S CA -0.854 57.337 58.200 -0.014 0.000 0.975 65 S CB 2.092 65.275 63.200 -0.029 0.000 1.220 65 S HN 0.035 nan 8.310 nan 0.000 0.550 66 D N 0.623 121.014 120.400 -0.015 0.000 2.339 66 D HA 0.285 4.925 4.640 0.000 0.000 0.241 66 D C 1.393 177.692 176.300 -0.000 0.000 1.183 66 D CA -0.111 53.883 54.000 -0.011 0.000 0.859 66 D CB 1.120 41.910 40.800 -0.017 0.000 1.067 66 D HN 0.542 nan 8.370 nan 0.000 0.484 67 S N 3.341 119.045 115.700 0.007 0.000 2.442 67 S HA -0.144 4.326 4.470 0.000 0.000 0.236 67 S C 1.131 175.740 174.600 0.014 0.000 1.007 67 S CA 0.546 58.756 58.200 0.018 0.000 0.965 67 S CB -0.027 63.183 63.200 0.018 0.000 0.773 67 S HN 0.484 nan 8.310 nan 0.000 0.504 68 E N 2.258 122.461 120.200 0.004 0.000 2.478 68 E HA 0.111 4.462 4.350 0.000 0.000 0.194 68 E C 0.894 177.494 176.600 -0.001 0.000 1.045 68 E CA 0.346 56.747 56.400 0.002 0.000 0.868 68 E CB -0.183 29.514 29.700 -0.004 0.000 0.885 68 E HN 0.750 nan 8.360 nan 0.000 0.505 69 S N 0.881 116.580 115.700 -0.002 0.000 2.568 69 S HA 0.071 4.541 4.470 0.000 0.000 0.282 69 S C 1.477 176.075 174.600 -0.002 0.000 1.338 69 S CA -0.640 57.555 58.200 -0.007 0.000 1.045 69 S CB 0.845 64.035 63.200 -0.017 0.000 0.873 69 S HN -0.093 nan 8.310 nan 0.000 0.516 70 I N 1.945 122.511 120.570 -0.008 0.000 2.208 70 I HA -0.170 4.000 4.170 0.000 0.000 0.245 70 I C 2.275 178.394 176.117 0.003 0.000 1.097 70 I CA 1.448 62.744 61.300 -0.007 0.000 1.363 70 I CB -1.405 36.586 38.000 -0.014 0.000 1.051 70 I HN 0.731 nan 8.210 nan 0.000 0.413 71 L N -0.053 121.166 121.223 -0.007 0.000 2.046 71 L HA -0.202 4.138 4.340 0.000 0.000 0.208 71 L C 2.526 179.411 176.870 0.026 0.000 1.077 71 L CA 1.486 56.321 54.840 -0.008 0.000 0.747 71 L CB -0.844 41.182 42.059 -0.054 0.000 0.896 71 L HN 0.233 nan 8.230 nan 0.000 0.432 72 T N -1.121 113.446 114.554 0.021 0.000 2.821 72 T HA -0.194 4.156 4.350 0.000 0.000 0.267 72 T C 1.883 176.660 174.700 0.128 0.000 1.046 72 T CA 1.074 63.221 62.100 0.080 0.000 1.139 72 T CB -0.115 68.779 68.868 0.045 0.000 0.871 72 T HN 0.362 nan 8.240 nan 0.000 0.454 73 Q N 0.464 120.311 119.800 0.078 0.000 2.061 73 Q HA -0.047 4.294 4.340 0.000 0.000 0.204 73 Q C 2.396 178.459 176.000 0.105 0.000 0.984 73 Q CA 1.239 57.087 55.803 0.076 0.000 0.846 73 Q CB -0.449 28.311 28.738 0.036 0.000 0.902 73 Q HN 0.470 nan 8.270 nan 0.000 0.421 74 L N -0.599 120.679 121.223 0.091 0.000 2.017 74 L HA -0.194 4.146 4.340 0.000 0.000 0.208 74 L C 2.308 179.303 176.870 0.207 0.000 1.073 74 L CA 0.953 55.856 54.840 0.105 0.000 0.745 74 L CB -0.434 41.668 42.059 0.071 0.000 0.894 74 L HN 0.191 nan 8.230 nan 0.000 0.432 75 F N 0.428 120.401 119.950 0.039 0.000 2.216 75 F HA -0.208 4.319 4.527 0.001 0.000 0.300 75 F C 2.465 178.295 175.800 0.050 0.000 1.085 75 F CA 1.407 59.432 58.000 0.043 0.000 1.326 75 F CB -0.079 38.937 39.000 0.026 0.000 1.027 75 F HN 0.110 nan 8.300 nan 0.000 0.497 76 Q N -1.191 118.696 119.800 0.145 0.000 2.319 76 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 76 Q C -0.408 175.603 176.000 0.017 0.000 0.896 76 Q CA -0.051 55.774 55.803 0.037 0.000 0.942 76 Q CB -0.578 28.203 28.738 0.072 0.000 1.083 76 Q HN 0.463 nan 8.270 nan 0.000 0.510 77 Y N 1.449 121.707 120.300 -0.070 0.000 2.411 77 Y HA 0.169 4.719 4.550 0.000 0.000 0.333 77 Y C -0.090 175.710 175.900 -0.167 0.000 1.186 77 Y CA -0.011 58.010 58.100 -0.133 0.000 1.381 77 Y CB 0.475 38.824 38.460 -0.185 0.000 1.273 77 Y HN -0.154 nan 8.280 nan 0.000 0.546 78 R N 5.699 125.554 120.500 -1.076 0.000 2.561 78 R HA 0.370 4.710 4.340 0.000 0.000 0.297 78 R C -1.566 174.110 176.300 -1.039 0.000 0.969 78 R CA -0.743 54.894 56.100 -0.771 0.000 0.879 78 R CB 0.780 30.872 30.300 -0.347 0.000 1.178 78 R HN 0.648 nan 8.270 nan 0.000 0.445 79 F N 1.246 120.953 119.950 -0.405 0.000 2.506 79 F HA 0.226 4.754 4.527 0.000 0.000 0.351 79 F C 1.633 177.357 175.800 -0.125 0.000 1.136 79 F CA 1.058 58.975 58.000 -0.139 0.000 1.298 79 F CB 0.614 39.648 39.000 0.056 0.000 1.145 79 F HN 0.616 nan 8.300 nan 0.000 0.593 80 G N 1.252 110.132 108.800 0.134 0.000 2.636 80 G HA2 0.056 4.016 3.960 0.000 0.000 0.246 80 G HA3 0.056 4.016 3.960 0.000 0.000 0.246 80 G C 0.659 175.602 174.900 0.071 0.000 1.216 80 G CA -0.378 44.761 45.100 0.065 0.000 0.854 80 G HN 0.717 nan 8.290 nan 0.000 0.572 81 E N 0.405 120.619 120.200 0.023 0.000 2.209 81 E HA -0.182 4.168 4.350 0.000 0.000 0.196 81 E C 2.266 178.870 176.600 0.007 0.000 0.993 81 E CA 1.536 57.937 56.400 0.003 0.000 0.819 81 E CB -0.019 29.673 29.700 -0.013 0.000 0.745 81 E HN 0.611 nan 8.360 nan 0.000 0.477 82 N N 0.104 118.819 118.700 0.024 0.000 2.515 82 N HA -0.114 4.626 4.740 0.000 0.000 0.185 82 N C -0.277 175.245 175.510 0.020 0.000 1.109 82 N CA 0.424 53.486 53.050 0.020 0.000 0.903 82 N CB 0.054 38.557 38.487 0.026 0.000 0.969 82 N HN 0.167 nan 8.380 nan 0.000 0.450 83 Q N 0.120 119.943 119.800 0.037 0.000 2.310 83 Q HA 0.420 4.760 4.340 0.000 0.000 0.270 83 Q C -0.428 175.503 176.000 -0.115 0.000 1.025 83 Q CA -0.804 54.991 55.803 -0.014 0.000 0.772 83 Q CB 2.899 31.705 28.738 0.112 0.000 1.253 83 Q HN 0.013 nan 8.270 nan 0.000 0.450 84 V N 1.400 121.198 119.914 -0.194 0.000 5.325 84 V HA -0.307 3.813 4.120 0.000 0.000 0.291 84 V C -0.417 175.664 176.094 -0.021 0.000 0.541 84 V CA 1.177 63.368 62.300 -0.183 0.000 0.687 84 V CB -2.061 29.436 31.823 -0.543 0.000 0.491 84 V HN 1.135 nan 8.190 nan 0.000 1.145 85 D N -1.413 118.954 120.400 -0.055 0.000 2.882 85 D HA -0.189 4.451 4.640 0.000 0.000 0.229 85 D C 1.406 177.613 176.300 -0.156 0.000 1.167 85 D CA 2.301 56.230 54.000 -0.118 0.000 0.759 85 D CB -1.397 39.291 40.800 -0.186 0.000 1.088 85 D HN 2.082 nan 8.370 nan 0.000 0.425 86 G N -0.460 108.322 108.800 -0.030 0.000 2.203 86 G HA2 -0.389 3.571 3.960 0.000 0.000 0.263 86 G HA3 -0.389 3.571 3.960 0.000 0.000 0.263 86 G C 0.293 175.205 174.900 0.020 0.000 1.012 86 G CA 0.499 45.607 45.100 0.013 0.000 0.749 86 G HN 0.687 nan 8.290 nan 0.000 0.512 87 H N 0.291 119.426 119.070 0.109 0.000 2.948 87 H HA 0.286 4.842 4.556 0.000 0.000 0.351 87 H C 1.077 176.494 175.328 0.147 0.000 1.079 87 H CA 1.064 57.182 56.048 0.116 0.000 1.407 87 H CB 1.129 30.963 29.762 0.121 0.000 1.373 87 H HN 0.320 nan 8.280 nan 0.000 0.605 88 S N 2.442 118.272 115.700 0.217 0.000 2.510 88 S HA -0.000 4.470 4.470 0.000 0.000 0.279 88 S C 1.374 176.046 174.600 0.121 0.000 1.284 88 S CA -0.859 57.386 58.200 0.074 0.000 1.059 88 S CB 0.272 63.469 63.200 -0.005 0.000 0.901 88 S HN 0.494 nan 8.310 nan 0.000 0.491 89 L N 6.645 127.934 121.223 0.110 0.000 2.093 89 L HA 0.216 4.556 4.340 0.000 0.000 0.208 89 L C 2.221 179.130 176.870 0.064 0.000 1.085 89 L CA 2.432 57.382 54.840 0.183 0.000 0.755 89 L CB -1.307 40.882 42.059 0.217 0.000 0.904 89 L HN 0.873 nan 8.230 nan 0.000 0.435 90 G N -0.608 108.135 108.800 -0.094 0.000 2.418 90 G HA2 -0.314 3.646 3.960 0.000 0.000 0.217 90 G HA3 -0.314 3.646 3.960 0.000 0.000 0.217 90 G C 1.411 176.134 174.900 -0.296 0.000 1.158 90 G CA 0.852 45.701 45.100 -0.419 0.000 0.771 90 G HN 0.458 nan 8.290 nan 0.000 0.545 91 N N 0.497 119.096 118.700 -0.168 0.000 2.120 91 N HA -0.025 4.715 4.740 0.000 0.000 0.188 91 N C 2.253 177.759 175.510 -0.007 0.000 1.024 91 N CA 0.611 53.630 53.050 -0.052 0.000 0.852 91 N CB -0.402 38.091 38.487 0.009 0.000 1.003 91 N HN 0.307 nan 8.380 nan 0.000 0.424 92 L N 0.034 121.249 121.223 -0.013 0.000 2.083 92 L HA -0.102 4.238 4.340 0.000 0.000 0.209 92 L C 2.093 178.983 176.870 0.033 0.000 1.083 92 L CA 0.673 55.497 54.840 -0.027 0.000 0.752 92 L CB -0.358 41.688 42.059 -0.021 0.000 0.899 92 L HN -0.003 nan 8.230 nan 0.000 0.433 93 V N 0.055 120.016 119.914 0.079 0.000 2.358 93 V HA -0.263 3.857 4.120 0.000 0.000 0.246 93 V C 2.302 178.477 176.094 0.134 0.000 1.047 93 V CA 1.651 64.028 62.300 0.128 0.000 1.035 93 V CB -0.231 31.727 31.823 0.226 0.000 0.658 93 V HN 0.301 nan 8.190 nan 0.000 0.452 94 I N 0.512 121.166 120.570 0.140 0.000 2.179 94 I HA -0.259 3.911 4.170 0.000 0.000 0.242 94 I C 2.697 178.889 176.117 0.125 0.000 1.088 94 I CA 1.534 62.915 61.300 0.136 0.000 1.357 94 I CB -0.622 37.464 38.000 0.144 0.000 1.051 94 I HN 0.290 nan 8.210 nan 0.000 0.409 95 A N 0.858 123.741 122.820 0.104 0.000 1.883 95 A HA -0.061 4.259 4.320 0.000 0.000 0.217 95 A C 1.784 179.408 177.584 0.067 0.000 1.186 95 A CA 1.638 53.726 52.037 0.085 0.000 0.624 95 A CB -1.464 17.555 19.000 0.031 0.000 0.822 95 A HN 0.433 nan 8.150 nan 0.000 0.444 99 N N 1.765 120.503 118.700 0.064 0.000 2.205 99 N HA 0.095 4.835 4.740 0.000 0.000 0.186 99 N C 1.673 177.206 175.510 0.040 0.000 1.015 99 N CA 1.193 54.270 53.050 0.045 0.000 0.862 99 N CB -0.201 38.307 38.487 0.035 0.000 0.986 99 N HN 0.502 nan 8.380 nan 0.000 0.429 100 I N 0.337 120.932 120.570 0.042 0.000 2.233 100 I HA -0.188 3.982 4.170 0.000 0.000 0.243 100 I C 2.139 178.283 176.117 0.044 0.000 1.093 100 I CA 1.393 62.715 61.300 0.038 0.000 1.380 100 I CB -0.440 37.581 38.000 0.035 0.000 1.067 100 I HN 0.234 nan 8.210 nan 0.000 0.413 101 T N -2.444 112.143 114.554 0.055 0.000 3.067 101 T HA -0.027 4.323 4.350 0.000 0.000 0.261 101 T C 1.159 175.890 174.700 0.052 0.000 1.110 101 T CA 0.606 62.749 62.100 0.071 0.000 1.113 101 T CB -0.271 68.657 68.868 0.101 0.000 0.917 101 T HN 0.317 nan 8.240 nan 0.000 0.499 102 N N 1.686 120.411 118.700 0.042 0.000 2.693 102 N HA -0.175 4.565 4.740 0.000 0.000 0.249 102 N C -1.165 174.348 175.510 0.004 0.000 1.119 102 N CA 1.236 54.302 53.050 0.026 0.000 0.717 102 N CB -1.465 37.032 38.487 0.016 0.000 1.071 102 N HN 0.769 nan 8.380 nan 0.000 0.555 103 D N -1.230 119.180 120.400 0.017 0.000 2.419 103 D HA 0.059 4.699 4.640 0.000 0.000 0.219 103 D C 0.414 176.760 176.300 0.077 0.000 1.349 103 D CA -0.532 53.449 54.000 -0.032 0.000 0.964 103 D CB -0.241 40.385 40.800 -0.290 0.000 1.463 103 D HN -0.040 nan 8.370 nan 0.000 0.573 104 F N 3.538 123.478 119.950 -0.017 0.000 2.102 104 F HA 0.040 4.568 4.527 0.000 0.000 0.298 104 F C 2.015 177.846 175.800 0.052 0.000 1.105 104 F CA 2.435 60.449 58.000 0.023 0.000 1.239 104 F CB -0.094 38.917 39.000 0.019 0.000 0.991 104 F HN 0.484 nan 8.300 nan 0.000 0.474 105 G N -0.944 107.925 108.800 0.114 0.000 2.440 105 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 105 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 105 G C 1.544 176.496 174.900 0.088 0.000 1.154 105 G CA 1.257 46.392 45.100 0.059 0.000 0.767 105 G HN 0.566 nan 8.290 nan 0.000 0.552 106 H N 0.345 119.399 119.070 -0.027 0.000 2.353 106 H HA 0.013 4.569 4.556 0.000 0.000 0.300 106 H C 3.016 178.305 175.328 -0.066 0.000 1.090 106 H CA 0.521 56.550 56.048 -0.031 0.000 1.327 106 H CB 0.126 29.885 29.762 -0.004 0.000 1.383 106 H HN 0.446 nan 8.280 nan 0.000 0.508 107 A N 1.429 124.272 122.820 0.038 0.000 1.902 107 A HA -0.155 4.165 4.320 0.000 0.000 0.217 107 A C 2.265 179.779 177.584 -0.116 0.000 1.181 107 A CA 1.265 53.275 52.037 -0.045 0.000 0.623 107 A CB -0.380 18.581 19.000 -0.064 0.000 0.818 107 A HN 0.224 nan 8.150 nan 0.000 0.443 108 I N -0.054 120.378 120.570 -0.230 0.000 2.226 108 I HA -0.208 3.962 4.170 0.000 0.000 0.245 108 I C 2.255 178.314 176.117 -0.097 0.000 1.100 108 I CA 1.558 62.738 61.300 -0.200 0.000 1.374 108 I CB -1.282 36.549 38.000 -0.283 0.000 1.057 108 I HN 0.365 nan 8.210 nan 0.000 0.413 109 K N 0.446 120.805 120.400 -0.067 0.000 2.026 109 K HA -0.173 4.148 4.320 0.000 0.000 0.208 109 K C 2.022 178.584 176.600 -0.063 0.000 1.048 109 K CA 1.150 57.405 56.287 -0.054 0.000 0.929 109 K CB -0.012 32.458 32.500 -0.051 0.000 0.713 109 K HN 0.282 nan 8.250 nan 0.000 0.439 110 E N 0.908 121.074 120.200 -0.058 0.000 2.051 110 E HA -0.178 4.172 4.350 0.000 0.000 0.192 110 E C 2.165 178.722 176.600 -0.071 0.000 0.991 110 E CA 1.054 57.420 56.400 -0.056 0.000 0.799 110 E CB -0.208 29.471 29.700 -0.035 0.000 0.748 110 E HN 0.309 nan 8.360 nan 0.000 0.449 111 L N 0.936 122.110 121.223 -0.080 0.000 2.093 111 L HA -0.142 4.198 4.340 0.000 0.000 0.208 111 L C 2.554 179.317 176.870 -0.179 0.000 1.085 111 L CA 0.876 55.638 54.840 -0.130 0.000 0.755 111 L CB -0.379 41.619 42.059 -0.102 0.000 0.904 111 L HN 0.015 nan 8.230 nan 0.000 0.435 112 S N -0.164 115.460 115.700 -0.128 0.000 2.370 112 S HA -0.257 4.213 4.470 0.000 0.000 0.226 112 S C 1.963 176.500 174.600 -0.103 0.000 1.033 112 S CA 1.672 59.804 58.200 -0.113 0.000 1.011 112 S CB -0.200 62.960 63.200 -0.067 0.000 0.852 112 S HN 0.357 nan 8.310 nan 0.000 0.457 113 K N 1.033 121.381 120.400 -0.087 0.000 2.062 113 K HA -0.002 4.318 4.320 0.000 0.000 0.205 113 K C 1.945 178.496 176.600 -0.082 0.000 1.051 113 K CA 0.985 57.228 56.287 -0.073 0.000 0.941 113 K CB -0.235 32.228 32.500 -0.061 0.000 0.719 113 K HN 0.137 nan 8.250 nan 0.000 0.440 114 V N 1.591 121.447 119.914 -0.097 0.000 2.490 114 V HA -0.200 3.920 4.120 0.000 0.000 0.250 114 V C 1.951 177.970 176.094 -0.125 0.000 1.061 114 V CA 1.465 63.705 62.300 -0.100 0.000 1.064 114 V CB -0.222 31.540 31.823 -0.101 0.000 0.670 114 V HN 0.332 nan 8.190 nan 0.000 0.461 115 L N -0.128 120.992 121.223 -0.172 0.000 2.591 115 L HA 0.170 4.511 4.340 0.000 0.000 0.228 115 L C 1.217 178.017 176.870 -0.117 0.000 1.133 115 L CA 0.381 55.110 54.840 -0.185 0.000 0.880 115 L CB -0.672 41.203 42.059 -0.307 0.000 1.033 115 L HN 0.502 nan 8.230 nan 0.000 0.450 116 N N 1.849 120.494 118.700 -0.091 0.000 2.725 116 N HA -0.206 4.534 4.740 0.000 0.000 0.251 116 N C 0.175 175.653 175.510 -0.053 0.000 1.031 116 N CA 0.022 53.034 53.050 -0.063 0.000 0.720 116 N CB -0.573 37.883 38.487 -0.052 0.000 0.930 116 N HN 0.509 nan 8.380 nan 0.000 0.543 117 I N -1.933 118.603 120.570 -0.057 0.000 2.823 117 I HA 0.255 4.425 4.170 0.000 0.000 0.290 117 I C 0.093 176.195 176.117 -0.024 0.000 1.091 117 I CA -0.119 61.158 61.300 -0.039 0.000 1.365 117 I CB 0.845 38.823 38.000 -0.036 0.000 1.427 117 I HN -0.093 nan 8.210 nan 0.000 0.583 118 K N 4.486 124.878 120.400 -0.013 0.000 2.404 118 K HA 0.626 4.946 4.320 0.000 0.000 0.257 118 K C -0.068 176.535 176.600 0.005 0.000 1.026 118 K CA -0.190 56.094 56.287 -0.006 0.000 0.951 118 K CB 1.011 33.507 32.500 -0.006 0.000 1.203 118 K HN 1.125 nan 8.250 nan 0.000 0.446 119 G N 2.137 110.940 108.800 0.006 0.000 2.316 119 G HA2 -0.091 3.869 3.960 0.000 0.000 0.349 119 G HA3 -0.091 3.869 3.960 0.000 0.000 0.349 119 G C -1.763 173.142 174.900 0.009 0.000 1.274 119 G CA -0.861 44.247 45.100 0.014 0.000 1.018 119 G HN 0.559 nan 8.290 nan 0.000 0.486 120 Q N -1.676 118.134 119.800 0.016 0.000 2.377 120 Q HA 0.737 5.077 4.340 0.000 0.000 0.279 120 Q C -1.568 174.448 176.000 0.025 0.000 1.049 120 Q CA -1.130 54.682 55.803 0.014 0.000 0.825 120 Q CB 2.677 31.423 28.738 0.013 0.000 1.401 120 Q HN 1.044 nan 8.270 nan 0.000 0.404 121 V N 3.283 123.212 119.914 0.025 0.000 2.487 121 V HA 0.594 4.714 4.120 0.000 0.000 0.298 121 V C -0.605 175.512 176.094 0.039 0.000 1.028 121 V CA -0.534 61.790 62.300 0.039 0.000 0.860 121 V CB 1.532 33.383 31.823 0.047 0.000 0.991 121 V HN 0.751 nan 8.190 nan 0.000 0.427 122 I N 6.250 126.853 120.570 0.055 0.000 2.499 122 I HA 0.441 4.611 4.170 0.000 0.000 0.288 122 I C -2.556 173.617 176.117 0.094 0.000 1.048 122 I CA -2.131 59.207 61.300 0.064 0.000 1.062 122 I CB 2.981 41.016 38.000 0.058 0.000 1.238 122 I HN 0.405 nan 8.210 nan 0.000 0.426 123 P HA 0.057 nan 4.420 nan 0.000 0.269 123 P C 0.707 178.082 177.300 0.125 0.000 1.209 123 P CA -0.172 63.036 63.100 0.179 0.000 0.776 123 P CB 0.846 32.738 31.700 0.320 0.000 0.876 124 S N 0.716 116.479 115.700 0.104 0.000 2.399 124 S HA -0.050 4.420 4.470 0.000 0.000 0.231 124 S C 0.890 175.530 174.600 0.067 0.000 1.022 124 S CA 1.193 59.437 58.200 0.074 0.000 0.983 124 S CB -0.614 62.622 63.200 0.061 0.000 0.803 124 S HN 0.687 nan 8.310 nan 0.000 0.480 125 T N -0.476 114.123 114.554 0.076 0.000 2.853 125 T HA 0.404 4.754 4.350 0.000 0.000 0.311 125 T C -0.239 174.514 174.700 0.089 0.000 1.307 125 T CA -0.679 61.461 62.100 0.065 0.000 1.019 125 T CB 1.633 70.522 68.868 0.035 0.000 1.264 125 T HN -0.003 nan 8.240 nan 0.000 0.497 126 N N 1.214 119.967 118.700 0.088 0.000 2.463 126 N HA 0.283 5.024 4.740 0.000 0.000 0.181 126 N C 0.491 176.016 175.510 0.024 0.000 1.078 126 N CA 0.573 53.690 53.050 0.111 0.000 0.902 126 N CB -0.037 38.505 38.487 0.092 0.000 0.970 126 N HN 0.766 nan 8.380 nan 0.000 0.451 127 A N -0.528 122.290 122.820 -0.004 0.000 2.322 127 A HA 0.475 4.795 4.320 0.000 0.000 0.269 127 A C 0.127 177.664 177.584 -0.079 0.000 1.094 127 A CA -0.401 51.617 52.037 -0.031 0.000 0.807 127 A CB 0.352 19.345 19.000 -0.012 0.000 1.047 127 A HN 0.234 nan 8.150 nan 0.000 0.487 128 S N 0.328 115.979 115.700 -0.082 0.000 2.455 128 S HA 0.446 4.916 4.470 0.000 0.000 0.278 128 S C 0.092 174.655 174.600 -0.062 0.000 1.216 128 S CA -0.194 57.947 58.200 -0.099 0.000 1.055 128 S CB -0.032 63.117 63.200 -0.085 0.000 0.939 128 S HN 1.241 nan 8.310 nan 0.000 0.494 129 V N 1.475 121.349 119.914 -0.065 0.000 3.102 129 V HA 0.703 4.823 4.120 0.000 0.000 0.312 129 V C -1.168 174.898 176.094 -0.048 0.000 1.135 129 V CA -1.071 61.204 62.300 -0.041 0.000 1.022 129 V CB 2.019 33.825 31.823 -0.028 0.000 1.056 129 V HN 0.551 nan 8.190 nan 0.000 0.436 130 Q N 1.427 121.200 119.800 -0.045 0.000 2.345 130 Q HA 0.659 4.999 4.340 0.000 0.000 0.268 130 Q C -1.340 174.599 176.000 -0.101 0.000 1.054 130 Q CA -0.650 55.117 55.803 -0.060 0.000 0.835 130 Q CB 2.789 31.500 28.738 -0.045 0.000 1.339 130 Q HN 0.842 nan 8.270 nan 0.000 0.447 131 L N 2.540 123.693 121.223 -0.117 0.000 2.295 131 L HA 0.464 4.804 4.340 0.000 0.000 0.285 131 L C -0.922 175.788 176.870 -0.267 0.000 1.035 131 L CA 0.006 54.742 54.840 -0.174 0.000 0.806 131 L CB 0.809 42.810 42.059 -0.096 0.000 1.214 131 L HN 0.453 nan 8.230 nan 0.000 0.426 132 N N 3.261 121.646 118.700 -0.525 0.000 2.312 132 N HA 0.837 5.577 4.740 0.000 0.000 0.296 132 N C -1.363 173.796 175.510 -0.584 0.000 1.193 132 N CA -0.522 52.125 53.050 -0.673 0.000 0.773 132 N CB 2.116 39.893 38.487 -1.184 0.000 1.435 132 N HN 0.694 nan 8.380 nan 0.000 0.484 133 A N 0.394 123.023 122.820 -0.318 0.000 2.386 133 A HA 0.733 5.053 4.320 0.000 0.000 0.311 133 A C -0.323 177.282 177.584 0.035 0.000 1.068 133 A CA -0.529 51.441 52.037 -0.112 0.000 0.743 133 A CB 0.920 19.831 19.000 -0.148 0.000 1.258 133 A HN 0.328 nan 8.150 nan 0.000 0.429 137 D N -0.162 120.233 120.400 -0.007 0.000 2.363 137 D HA 0.328 4.968 4.640 0.000 0.000 0.220 137 D C 1.641 177.937 176.300 -0.007 0.000 0.994 137 D CA 1.622 55.618 54.000 -0.006 0.000 0.890 137 D CB 0.417 41.214 40.800 -0.004 0.000 0.906 137 D HN 1.496 nan 8.370 nan 0.000 0.530 138 G N 0.153 108.947 108.800 -0.010 0.000 2.195 138 G HA2 -0.287 3.673 3.960 0.000 0.000 0.224 138 G HA3 -0.287 3.673 3.960 0.000 0.000 0.224 138 G C 0.015 174.910 174.900 -0.008 0.000 0.990 138 G CA 0.054 45.148 45.100 -0.010 0.000 0.639 138 G HN 0.540 nan 8.290 nan 0.000 0.514 139 E N 1.127 121.323 120.200 -0.008 0.000 2.465 139 E HA 0.239 4.589 4.350 0.000 0.000 0.260 139 E C 0.248 176.835 176.600 -0.022 0.000 0.980 139 E CA -0.182 56.213 56.400 -0.010 0.000 0.927 139 E CB 0.136 29.829 29.700 -0.012 0.000 0.934 139 E HN 0.228 nan 8.360 nan 0.000 0.459 140 I N 5.166 125.717 120.570 -0.032 0.000 2.331 140 I HA 0.199 4.369 4.170 0.000 0.000 0.292 140 I C 0.035 176.001 176.117 -0.252 0.000 0.998 140 I CA -0.624 60.616 61.300 -0.100 0.000 1.267 140 I CB 1.022 38.980 38.000 -0.070 0.000 1.386 140 I HN 0.224 nan 8.210 nan 0.000 0.476 141 V N 6.153 125.890 119.914 -0.295 0.000 2.555 141 V HA 0.391 4.511 4.120 0.000 0.000 0.302 141 V C -0.182 175.670 176.094 -0.403 0.000 1.038 141 V CA -0.704 61.432 62.300 -0.274 0.000 0.887 141 V CB 1.909 33.652 31.823 -0.133 0.000 0.991 141 V HN 0.595 nan 8.190 nan 0.000 0.434 142 H N 3.003 122.042 119.070 -0.052 0.000 2.511 142 H HA 0.643 5.199 4.556 0.000 0.000 0.328 142 H C 0.514 175.797 175.328 -0.075 0.000 1.044 142 H CA 0.388 56.392 56.048 -0.074 0.000 1.212 142 H CB 1.731 31.469 29.762 -0.040 0.000 1.428 142 H HN 1.044 nan 8.280 nan 0.000 0.483 143 G N 2.413 111.205 108.800 -0.014 0.000 2.712 143 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 143 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 143 G C 0.643 175.516 174.900 -0.045 0.000 1.181 143 G CA -0.044 45.041 45.100 -0.025 0.000 0.762 143 G HN 0.682 nan 8.290 nan 0.000 0.641 144 E N -0.031 120.143 120.200 -0.042 0.000 2.153 144 E HA -0.122 4.228 4.350 0.000 0.000 0.194 144 E C 2.345 178.932 176.600 -0.022 0.000 0.988 144 E CA 2.011 58.391 56.400 -0.034 0.000 0.811 144 E CB -0.094 29.593 29.700 -0.021 0.000 0.746 144 E HN 0.578 nan 8.360 nan 0.000 0.466 145 T N 0.921 115.465 114.554 -0.017 0.000 2.821 145 T HA -0.079 4.271 4.350 0.000 0.000 0.267 145 T C 1.395 176.087 174.700 -0.013 0.000 1.046 145 T CA 1.209 63.302 62.100 -0.011 0.000 1.139 145 T CB -0.164 68.699 68.868 -0.009 0.000 0.871 145 T HN 0.207 nan 8.240 nan 0.000 0.454 146 N N 0.831 119.522 118.700 -0.015 0.000 2.446 146 N HA 0.181 4.922 4.740 0.000 0.000 0.179 146 N C 1.742 177.233 175.510 -0.031 0.000 1.054 146 N CA 0.299 53.339 53.050 -0.016 0.000 0.905 146 N CB -0.175 38.309 38.487 -0.005 0.000 0.973 146 N HN 0.393 nan 8.380 nan 0.000 0.448 147 I N 1.511 122.055 120.570 -0.043 0.000 2.179 147 I HA -0.176 3.994 4.170 0.000 0.000 0.242 147 I C -0.707 175.380 176.117 -0.050 0.000 1.088 147 I CA 1.305 62.568 61.300 -0.061 0.000 1.357 147 I CB -1.005 36.955 38.000 -0.068 0.000 1.051 147 I HN 0.075 nan 8.210 nan 0.000 0.409 148 P HA -0.075 nan 4.420 nan 0.000 0.245 148 P C 0.740 178.029 177.300 -0.018 0.000 1.203 148 P CA 0.777 63.864 63.100 -0.021 0.000 0.792 148 P CB -0.177 31.522 31.700 -0.003 0.000 0.997 149 K N -0.037 120.353 120.400 -0.017 0.000 2.708 149 K HA 0.303 4.623 4.320 0.000 0.000 0.219 149 K C 0.666 177.258 176.600 -0.014 0.000 1.068 149 K CA 0.195 56.474 56.287 -0.012 0.000 1.212 149 K CB -0.669 31.825 32.500 -0.009 0.000 0.978 149 K HN 0.019 nan 8.250 nan 0.000 0.475 150 T N -1.121 113.422 114.554 -0.019 0.000 2.235 150 T HA 0.360 4.710 4.350 0.000 0.000 0.194 150 T C 0.650 175.341 174.700 -0.015 0.000 0.754 150 T CA 0.613 62.701 62.100 -0.019 0.000 1.547 150 T CB 0.133 68.984 68.868 -0.028 0.000 3.195 150 T HN 0.466 nan 8.240 nan 0.000 0.408 151 H N -1.527 117.533 119.070 -0.017 0.000 4.562 151 H HA 0.628 5.184 4.556 0.000 0.000 0.326 151 H C -0.198 175.124 175.328 -0.010 0.000 1.128 151 H CA 0.814 56.855 56.048 -0.011 0.000 1.303 151 H CB -1.325 28.434 29.762 -0.005 0.000 3.501 151 H HN 0.974 nan 8.280 nan 0.000 0.551 152 K N 0.709 121.098 120.400 -0.018 0.000 2.444 152 K HA 0.804 5.125 4.320 0.000 0.000 0.252 152 K C -0.021 176.567 176.600 -0.021 0.000 0.993 152 K CA -0.423 55.855 56.287 -0.015 0.000 0.847 152 K CB 1.360 33.849 32.500 -0.018 0.000 1.340 152 K HN 0.568 nan 8.250 nan 0.000 0.446 153 K N 1.441 121.840 120.400 -0.002 0.000 2.447 153 K HA 0.196 4.516 4.320 0.000 0.000 0.281 153 K C -0.293 176.280 176.600 -0.045 0.000 1.031 153 K CA -0.070 56.224 56.287 0.011 0.000 1.019 153 K CB -0.201 32.334 32.500 0.059 0.000 0.918 153 K HN 0.540 nan 8.250 nan 0.000 0.476 154 I N 4.225 124.723 120.570 -0.120 0.000 2.533 154 I HA -0.098 4.072 4.170 0.000 0.000 0.284 154 I C 1.207 177.228 176.117 -0.160 0.000 1.109 154 I CA 0.072 61.218 61.300 -0.257 0.000 1.412 154 I CB 0.892 38.492 38.000 -0.667 0.000 1.396 154 I HN 0.814 nan 8.210 nan 0.000 0.543 155 D N 6.216 126.556 120.400 -0.101 0.000 2.197 155 D HA -0.008 4.632 4.640 0.000 0.000 0.212 155 D C 0.527 176.829 176.300 0.005 0.000 0.963 155 D CA 0.904 54.892 54.000 -0.020 0.000 0.864 155 D CB 0.481 41.277 40.800 -0.007 0.000 1.009 155 D HN 0.628 nan 8.370 nan 0.000 0.479 156 R N -1.043 119.444 120.500 -0.023 0.000 2.716 156 R HA 0.528 4.868 4.340 0.000 0.000 0.271 156 R C -1.299 175.043 176.300 0.070 0.000 1.028 156 R CA -0.945 55.195 56.100 0.067 0.000 0.883 156 R CB 1.300 31.669 30.300 0.116 0.000 1.250 156 R HN -0.054 nan 8.270 nan 0.000 0.465 157 V N -0.850 119.159 119.914 0.158 0.000 2.881 157 V HA 0.936 5.056 4.120 0.000 0.000 0.316 157 V C -0.623 175.628 176.094 0.262 0.000 1.070 157 V CA -0.762 61.621 62.300 0.138 0.000 0.976 157 V CB 1.282 33.161 31.823 0.092 0.000 1.038 157 V HN 0.837 nan 8.190 nan 0.000 0.446 158 F N 0.391 120.352 119.950 0.019 0.000 2.668 158 F HA 0.837 5.364 4.527 0.000 0.000 0.309 158 F C -1.595 174.216 175.800 0.019 0.000 1.117 158 F CA -1.430 56.583 58.000 0.020 0.000 0.951 158 F CB 1.264 40.270 39.000 0.009 0.000 1.323 158 F HN 0.551 nan 8.300 nan 0.000 0.451 159 L N 1.732 123.023 121.223 0.114 0.000 2.343 159 L HA 0.578 4.918 4.340 0.000 0.000 0.275 159 L C -0.515 176.421 176.870 0.110 0.000 1.056 159 L CA -0.657 54.196 54.840 0.021 0.000 0.804 159 L CB 1.789 43.875 42.059 0.045 0.000 1.203 159 L HN 0.837 nan 8.230 nan 0.000 0.440 160 E N 4.425 124.643 120.200 0.030 0.000 2.216 160 E HA 0.394 4.744 4.350 0.000 0.000 0.260 160 E C -2.570 174.051 176.600 0.035 0.000 0.880 160 E CA -1.988 54.459 56.400 0.078 0.000 0.765 160 E CB 2.134 31.882 29.700 0.080 0.000 1.174 160 E HN 0.231 nan 8.360 nan 0.000 0.417 161 P HA -0.024 nan 4.420 nan 0.000 0.269 161 P C 0.408 177.750 177.300 0.070 0.000 1.215 161 P CA -0.018 63.117 63.100 0.058 0.000 0.780 161 P CB 1.250 32.971 31.700 0.035 0.000 0.898 162 S N -0.679 115.074 115.700 0.088 0.000 2.501 162 S HA -0.059 4.411 4.470 0.000 0.000 0.220 162 S C 1.185 175.819 174.600 0.056 0.000 0.997 162 S CA 0.378 58.633 58.200 0.092 0.000 0.919 162 S CB -0.570 62.694 63.200 0.106 0.000 0.778 162 S HN 0.372 nan 8.310 nan 0.000 0.523 163 D N 2.751 123.176 120.400 0.042 0.000 2.332 163 D HA 0.065 4.705 4.640 0.000 0.000 0.244 163 D C 0.596 176.911 176.300 0.025 0.000 1.136 163 D CA -0.085 53.932 54.000 0.029 0.000 0.884 163 D CB -0.178 40.636 40.800 0.023 0.000 0.906 163 D HN 0.458 nan 8.370 nan 0.000 0.520 164 V N -1.626 118.305 119.914 0.028 0.000 2.881 164 V HA 0.369 4.489 4.120 0.000 0.000 0.303 164 V C 0.410 176.518 176.094 0.023 0.000 1.070 164 V CA -0.681 61.633 62.300 0.023 0.000 1.074 164 V CB 1.545 33.381 31.823 0.022 0.000 1.012 164 V HN -0.149 nan 8.190 nan 0.000 0.482 165 E N 3.935 124.149 120.200 0.023 0.000 2.214 165 E HA 0.528 4.878 4.350 0.000 0.000 0.274 165 E C -2.426 174.192 176.600 0.030 0.000 0.977 165 E CA -1.977 54.437 56.400 0.024 0.000 0.827 165 E CB 1.782 31.496 29.700 0.023 0.000 1.130 165 E HN 0.702 nan 8.360 nan 0.000 0.394 169 E N 1.755 121.979 120.200 0.039 0.000 2.204 169 E HA 0.158 4.508 4.350 0.000 0.000 0.194 169 E C 1.819 178.439 176.600 0.034 0.000 0.989 169 E CA 1.240 57.661 56.400 0.034 0.000 0.824 169 E CB -0.048 29.672 29.700 0.034 0.000 0.756 169 E HN 0.446 nan 8.360 nan 0.000 0.477 170 A N 0.831 123.674 122.820 0.039 0.000 1.897 170 A HA -0.126 4.194 4.320 0.000 0.000 0.215 170 A C 1.977 179.580 177.584 0.031 0.000 1.181 170 A CA 0.938 52.998 52.037 0.038 0.000 0.620 170 A CB -0.325 18.701 19.000 0.043 0.000 0.821 170 A HN 0.114 nan 8.150 nan 0.000 0.443 171 I N 0.132 120.719 120.570 0.028 0.000 2.179 171 I HA -0.166 4.004 4.170 0.000 0.000 0.242 171 I C 2.440 178.569 176.117 0.021 0.000 1.088 171 I CA 1.296 62.609 61.300 0.021 0.000 1.357 171 I CB -1.484 36.527 38.000 0.019 0.000 1.051 171 I HN 0.361 nan 8.210 nan 0.000 0.409 172 E N 1.059 121.273 120.200 0.023 0.000 2.085 172 E HA -0.195 4.155 4.350 0.000 0.000 0.194 172 E C 2.255 178.869 176.600 0.023 0.000 0.994 172 E CA 1.573 57.986 56.400 0.021 0.000 0.801 172 E CB 0.065 29.777 29.700 0.020 0.000 0.743 172 E HN 0.438 nan 8.360 nan 0.000 0.453 173 A N 0.867 123.702 122.820 0.026 0.000 1.902 173 A HA -0.146 4.175 4.320 0.000 0.000 0.217 173 A C 2.421 180.023 177.584 0.031 0.000 1.181 173 A CA 1.151 53.206 52.037 0.029 0.000 0.623 173 A CB -0.668 18.352 19.000 0.032 0.000 0.818 173 A HN 0.244 nan 8.150 nan 0.000 0.443 174 L N -0.776 120.465 121.223 0.030 0.000 2.046 174 L HA -0.207 4.133 4.340 0.000 0.000 0.208 174 L C 2.572 179.460 176.870 0.029 0.000 1.077 174 L CA 1.661 56.520 54.840 0.031 0.000 0.747 174 L CB -0.635 41.439 42.059 0.025 0.000 0.896 174 L HN 0.454 nan 8.230 nan 0.000 0.432 175 E N -0.348 119.867 120.200 0.024 0.000 2.118 175 E HA -0.216 4.134 4.350 0.000 0.000 0.195 175 E C 1.687 178.302 176.600 0.024 0.000 0.992 175 E CA 0.922 57.335 56.400 0.022 0.000 0.804 175 E CB 0.080 29.791 29.700 0.018 0.000 0.741 175 E HN 0.421 nan 8.360 nan 0.000 0.458 176 Q N -0.746 119.068 119.800 0.024 0.000 2.219 176 Q HA 0.269 4.609 4.340 0.000 0.000 0.209 176 Q C -0.127 175.888 176.000 0.026 0.000 0.854 176 Q CA -0.053 55.764 55.803 0.023 0.000 0.960 176 Q CB 0.992 29.742 28.738 0.021 0.000 1.116 176 Q HN 0.092 nan 8.270 nan 0.000 0.500 177 A N 0.959 123.797 122.820 0.030 0.000 2.425 177 A HA 0.078 4.398 4.320 0.000 0.000 0.242 177 A C 0.684 178.286 177.584 0.029 0.000 1.077 177 A CA -0.023 52.033 52.037 0.031 0.000 0.781 177 A CB 0.394 19.417 19.000 0.039 0.000 1.020 177 A HN 0.063 nan 8.150 nan 0.000 0.494 178 D N -0.597 119.816 120.400 0.021 0.000 2.240 178 D HA 0.137 4.777 4.640 0.000 0.000 0.206 178 D C -0.169 176.137 176.300 0.010 0.000 0.963 178 D CA 1.098 55.105 54.000 0.011 0.000 0.863 178 D CB 0.260 41.058 40.800 -0.004 0.000 0.973 178 D HN 0.318 nan 8.370 nan 0.000 0.501 179 L N 0.390 121.621 121.223 0.013 0.000 2.549 179 L HA 0.390 4.730 4.340 0.000 0.000 0.259 179 L C -1.924 174.968 176.870 0.037 0.000 0.934 179 L CA -0.514 54.335 54.840 0.016 0.000 0.865 179 L CB 2.299 44.336 42.059 -0.036 0.000 1.352 179 L HN -0.248 nan 8.230 nan 0.000 0.410 180 I N 4.864 125.475 120.570 0.068 0.000 2.406 180 I HA 0.581 4.751 4.170 0.000 0.000 0.290 180 I C -0.863 175.313 176.117 0.099 0.000 0.999 180 I CA -0.899 60.453 61.300 0.086 0.000 1.124 180 I CB 1.964 40.032 38.000 0.112 0.000 1.289 180 I HN 0.252 nan 8.210 nan 0.000 0.441 181 V N 7.220 127.183 119.914 0.081 0.000 2.417 181 V HA 0.424 4.544 4.120 0.000 0.000 0.291 181 V C -0.311 175.848 176.094 0.109 0.000 1.024 181 V CA -0.607 61.738 62.300 0.075 0.000 0.861 181 V CB 1.600 33.437 31.823 0.023 0.000 0.985 181 V HN 0.388 nan 8.190 nan 0.000 0.436 182 L N 4.879 126.200 121.223 0.162 0.000 2.296 182 L HA 0.905 5.245 4.340 0.000 0.000 0.286 182 L C 0.752 177.740 176.870 0.197 0.000 1.023 182 L CA 0.809 55.779 54.840 0.216 0.000 0.812 182 L CB 1.058 43.304 42.059 0.312 0.000 1.223 182 L HN 1.010 nan 8.230 nan 0.000 0.421 183 G N 3.799 112.683 108.800 0.140 0.000 2.760 183 G HA2 -0.115 3.845 3.960 0.000 0.000 0.246 183 G HA3 -0.115 3.845 3.960 0.000 0.000 0.246 183 G C -2.959 171.929 174.900 -0.020 0.000 1.359 183 G CA -0.831 44.310 45.100 0.068 0.000 0.861 183 G HN 0.512 nan 8.290 nan 0.000 0.541 184 P HA 0.610 nan 4.420 nan 0.000 0.276 184 P C 0.507 177.841 177.300 0.056 0.000 1.244 184 P CA 0.914 64.005 63.100 -0.015 0.000 0.801 184 P CB 1.551 33.273 31.700 0.037 0.000 1.006 185 G N -0.423 108.425 108.800 0.080 0.000 2.321 185 G HA2 0.192 4.152 3.960 0.000 0.000 0.298 185 G HA3 0.192 4.152 3.960 0.000 0.000 0.298 185 G C -1.269 173.693 174.900 0.104 0.000 1.385 185 G CA -0.684 44.468 45.100 0.087 0.000 0.856 185 G HN 0.369 nan 8.290 nan 0.000 0.584 186 S N 0.192 115.946 115.700 0.090 0.000 2.546 186 S HA 0.057 4.527 4.470 0.000 0.000 0.290 186 S C 1.697 176.353 174.600 0.093 0.000 1.262 186 S CA -0.093 58.162 58.200 0.092 0.000 1.083 186 S CB 1.053 64.301 63.200 0.080 0.000 0.859 186 S HN 0.860 nan 8.310 nan 0.000 0.495 187 L N 5.062 126.329 121.223 0.074 0.000 1.989 187 L HA -0.124 4.216 4.340 0.000 0.000 0.211 187 L C 1.534 178.318 176.870 -0.144 0.000 1.071 187 L CA 2.095 56.916 54.840 -0.033 0.000 0.749 187 L CB -0.663 41.296 42.059 -0.166 0.000 0.890 187 L HN 0.777 nan 8.230 nan 0.000 0.431 188 Y N -0.784 119.546 120.300 0.050 0.000 2.231 188 Y HA -0.098 4.453 4.550 0.000 0.000 0.294 188 Y C 2.718 178.638 175.900 0.033 0.000 1.120 188 Y CA 1.613 59.737 58.100 0.039 0.000 1.141 188 Y CB -1.103 37.366 38.460 0.014 0.000 1.022 188 Y HN 0.348 nan 8.280 nan 0.000 0.523 189 T N -4.316 110.344 114.554 0.178 0.000 3.014 189 T HA -0.015 4.335 4.350 0.000 0.000 0.263 189 T C 1.839 176.587 174.700 0.080 0.000 1.078 189 T CA 1.306 63.468 62.100 0.104 0.000 1.135 189 T CB -0.313 68.598 68.868 0.073 0.000 0.895 189 T HN 0.095 nan 8.240 nan 0.000 0.480 190 S N 0.064 115.814 115.700 0.083 0.000 2.502 190 S HA 0.266 4.736 4.470 0.000 0.000 0.228 190 S C 1.951 176.601 174.600 0.082 0.000 1.061 190 S CA 0.211 58.457 58.200 0.076 0.000 0.935 190 S CB 0.185 63.431 63.200 0.076 0.000 0.809 190 S HN 0.348 nan 8.310 nan 0.000 0.510 191 V N 1.597 121.563 119.914 0.086 0.000 2.490 191 V HA 0.170 4.290 4.120 0.000 0.000 0.238 191 V C 1.909 178.050 176.094 0.079 0.000 1.056 191 V CA 0.824 63.181 62.300 0.095 0.000 1.075 191 V CB -0.501 31.399 31.823 0.128 0.000 0.746 191 V HN 0.347 nan 8.190 nan 0.000 0.479 192 I N 1.749 122.352 120.570 0.055 0.000 2.361 192 I HA -0.214 3.956 4.170 0.000 0.000 0.251 192 I C 2.700 178.870 176.117 0.089 0.000 1.133 192 I CA 1.631 62.971 61.300 0.066 0.000 1.413 192 I CB -0.438 37.591 38.000 0.049 0.000 1.073 192 I HN 0.480 nan 8.210 nan 0.000 0.424 193 S N 1.049 116.804 115.700 0.091 0.000 2.402 193 S HA -0.230 4.240 4.470 0.000 0.000 0.233 193 S C 1.744 176.380 174.600 0.059 0.000 1.030 193 S CA 1.480 59.723 58.200 0.072 0.000 1.003 193 S CB -0.656 62.579 63.200 0.059 0.000 0.813 193 S HN 0.486 nan 8.310 nan 0.000 0.477 194 N N 1.845 120.581 118.700 0.061 0.000 2.188 194 N HA 0.084 4.824 4.740 0.000 0.000 0.184 194 N C 1.711 177.247 175.510 0.043 0.000 1.018 194 N CA 1.332 54.414 53.050 0.054 0.000 0.858 194 N CB -0.398 38.125 38.487 0.060 0.000 0.989 194 N HN 0.463 nan 8.380 nan 0.000 0.426 195 L N 0.346 121.595 121.223 0.043 0.000 2.376 195 L HA -0.015 4.325 4.340 0.000 0.000 0.219 195 L C 2.101 178.987 176.870 0.027 0.000 1.133 195 L CA 0.222 55.073 54.840 0.019 0.000 0.816 195 L CB -0.321 41.749 42.059 0.019 0.000 0.933 195 L HN 0.173 nan 8.230 nan 0.000 0.449 196 C N -0.532 118.799 119.300 0.052 0.000 2.432 196 C HA -0.021 4.439 4.460 0.000 0.000 0.282 196 C C 1.496 176.516 174.990 0.050 0.000 1.388 196 C CA -0.354 58.703 59.018 0.066 0.000 1.777 196 C CB -0.647 27.143 27.740 0.083 0.000 1.882 196 C HN 0.131 nan 8.230 nan 0.000 0.520 197 V N 2.050 121.986 119.914 0.037 0.000 2.415 197 V HA 0.026 4.146 4.120 0.000 0.000 0.267 197 V C 1.432 177.535 176.094 0.015 0.000 1.042 197 V CA 0.478 62.795 62.300 0.029 0.000 1.000 197 V CB 0.717 32.557 31.823 0.029 0.000 1.015 197 V HN 0.435 nan 8.190 nan 0.000 0.478 198 K N 4.767 125.176 120.400 0.016 0.000 2.074 198 K HA -0.156 4.164 4.320 0.000 0.000 0.209 198 K C 2.124 178.719 176.600 -0.008 0.000 1.048 198 K CA 1.778 58.067 56.287 0.003 0.000 0.926 198 K CB -0.871 31.634 32.500 0.008 0.000 0.713 198 K HN 1.011 nan 8.250 nan 0.000 0.444 199 G N 0.416 109.215 108.800 -0.001 0.000 2.448 199 G HA2 -0.122 3.838 3.960 0.000 0.000 0.219 199 G HA3 -0.122 3.838 3.960 0.000 0.000 0.219 199 G C 1.461 176.355 174.900 -0.011 0.000 1.127 199 G CA 0.896 45.994 45.100 -0.003 0.000 0.766 199 G HN 0.440 nan 8.290 nan 0.000 0.552 200 I N 1.230 121.793 120.570 -0.011 0.000 2.233 200 I HA -0.072 4.099 4.170 0.000 0.000 0.243 200 I C 2.856 178.936 176.117 -0.062 0.000 1.093 200 I CA 1.037 62.325 61.300 -0.020 0.000 1.380 200 I CB -1.181 36.816 38.000 -0.004 0.000 1.067 200 I HN 0.096 nan 8.210 nan 0.000 0.413 201 S N 0.563 116.216 115.700 -0.078 0.000 2.368 201 S HA -0.195 4.275 4.470 0.000 0.000 0.225 201 S C 1.856 176.373 174.600 -0.138 0.000 1.030 201 S CA 1.317 59.430 58.200 -0.146 0.000 0.999 201 S CB -0.196 62.934 63.200 -0.117 0.000 0.844 201 S HN 0.470 nan 8.310 nan 0.000 0.459 202 E N 1.158 121.311 120.200 -0.078 0.000 2.077 202 E HA -0.109 4.241 4.350 0.000 0.000 0.193 202 E C 2.377 178.945 176.600 -0.054 0.000 0.989 202 E CA 1.013 57.378 56.400 -0.058 0.000 0.800 202 E CB -0.266 29.414 29.700 -0.032 0.000 0.746 202 E HN 0.508 nan 8.360 nan 0.000 0.452 203 A N 1.246 124.039 122.820 -0.045 0.000 1.908 203 A HA -0.181 4.140 4.320 0.000 0.000 0.218 203 A C 2.196 179.756 177.584 -0.041 0.000 1.181 203 A CA 1.100 53.119 52.037 -0.030 0.000 0.627 203 A CB -0.672 18.319 19.000 -0.015 0.000 0.818 203 A HN 0.144 nan 8.150 nan 0.000 0.445 204 L N -0.798 120.372 121.223 -0.089 0.000 2.042 204 L HA -0.191 4.149 4.340 0.000 0.000 0.210 204 L C 2.494 179.308 176.870 -0.092 0.000 1.076 204 L CA 1.175 55.944 54.840 -0.119 0.000 0.749 204 L CB -0.455 41.407 42.059 -0.328 0.000 0.893 204 L HN 0.392 nan 8.230 nan 0.000 0.432 205 L N -0.972 120.183 121.223 -0.114 0.000 2.217 205 L HA -0.141 4.199 4.340 0.000 0.000 0.211 205 L C 2.712 179.576 176.870 -0.009 0.000 1.107 205 L CA 0.761 55.572 54.840 -0.050 0.000 0.783 205 L CB -0.363 41.661 42.059 -0.059 0.000 0.919 205 L HN 0.222 nan 8.230 nan 0.000 0.442 206 R N -0.443 120.049 120.500 -0.014 0.000 2.075 206 R HA -0.055 4.285 4.340 0.000 0.000 0.226 206 R C 1.206 177.513 176.300 0.012 0.000 1.114 206 R CA 0.694 56.794 56.100 -0.001 0.000 0.972 206 R CB 0.040 30.337 30.300 -0.004 0.000 0.869 206 R HN 0.066 nan 8.270 nan 0.000 0.437 207 T N -0.489 114.074 114.554 0.016 0.000 2.918 207 T HA -0.003 4.347 4.350 0.000 0.000 0.302 207 T C 1.254 175.979 174.700 0.041 0.000 1.045 207 T CA 0.253 62.370 62.100 0.028 0.000 1.114 207 T CB 1.266 70.153 68.868 0.032 0.000 0.965 207 T HN 0.459 nan 8.240 nan 0.000 0.540 208 S N 3.241 118.964 115.700 0.039 0.000 2.481 208 S HA 0.179 4.649 4.470 0.000 0.000 0.231 208 S C 1.075 175.710 174.600 0.058 0.000 0.996 208 S CA 0.158 58.384 58.200 0.043 0.000 0.942 208 S CB -0.283 62.936 63.200 0.033 0.000 0.768 208 S HN 0.948 nan 8.310 nan 0.000 0.520 209 A N 4.032 126.889 122.820 0.061 0.000 2.488 209 A HA 0.505 4.826 4.320 0.000 0.000 0.249 209 A C -1.997 175.650 177.584 0.105 0.000 1.083 209 A CA -1.386 50.694 52.037 0.072 0.000 0.768 209 A CB -0.150 18.888 19.000 0.063 0.000 1.017 209 A HN 0.411 nan 8.150 nan 0.000 0.496 210 P HA 0.371 nan 4.420 nan 0.000 0.274 210 P C -0.944 176.477 177.300 0.202 0.000 1.237 210 P CA -0.310 62.904 63.100 0.191 0.000 0.793 210 P CB 0.788 32.668 31.700 0.300 0.000 0.977 211 K N 1.207 121.747 120.400 0.233 0.000 2.292 211 K HA 0.549 4.870 4.320 0.000 0.000 0.257 211 K C -0.732 176.009 176.600 0.235 0.000 0.940 211 K CA -0.677 55.743 56.287 0.222 0.000 0.811 211 K CB 1.127 33.787 32.500 0.267 0.000 1.120 211 K HN 0.315 nan 8.250 nan 0.000 0.428 212 L N 3.380 124.726 121.223 0.204 0.000 2.341 212 L HA 0.526 4.867 4.340 0.000 0.000 0.278 212 L C -1.625 175.352 176.870 0.178 0.000 1.005 212 L CA -0.677 54.278 54.840 0.192 0.000 0.818 212 L CB 0.989 43.102 42.059 0.090 0.000 1.259 212 L HN 0.612 nan 8.230 nan 0.000 0.418 213 Y N 4.771 125.083 120.300 0.021 0.000 2.330 213 Y HA 0.633 5.183 4.550 0.000 0.000 0.336 213 Y C -0.960 174.934 175.900 -0.010 0.000 1.036 213 Y CA -0.984 57.115 58.100 -0.002 0.000 1.125 213 Y CB 1.517 39.956 38.460 -0.035 0.000 1.194 213 Y HN 0.397 nan 8.280 nan 0.000 0.469 214 V N 6.298 125.858 119.914 -0.591 0.000 2.333 214 V HA 0.232 4.352 4.120 0.000 0.000 0.274 214 V C 0.279 175.803 176.094 -0.950 0.000 1.028 214 V CA -0.630 61.327 62.300 -0.572 0.000 0.851 214 V CB 0.857 32.467 31.823 -0.356 0.000 1.000 214 V HN 0.877 nan 8.190 nan 0.000 0.456 215 S N 4.880 120.140 115.700 -0.733 0.000 2.576 215 S HA 0.203 4.673 4.470 0.000 0.000 0.276 215 S C 0.389 174.864 174.600 -0.209 0.000 1.339 215 S CA -0.586 57.280 58.200 -0.556 0.000 1.039 215 S CB 0.210 63.260 63.200 -0.249 0.000 0.902 215 S HN 0.782 nan 8.310 nan 0.000 0.516 216 N N 2.073 120.667 118.700 -0.176 0.000 2.508 216 N HA 0.152 4.892 4.740 0.000 0.000 0.264 216 N C 0.149 175.587 175.510 -0.120 0.000 1.216 216 N CA -0.224 52.782 53.050 -0.074 0.000 0.943 216 N CB 0.611 39.092 38.487 -0.011 0.000 1.113 216 N HN 0.362 nan 8.380 nan 0.000 0.447 220 Q N 1.709 121.522 119.800 0.022 0.000 2.333 220 Q HA 0.520 4.860 4.340 0.000 0.000 0.265 220 Q C -2.596 173.405 176.000 0.001 0.000 0.989 220 Q CA -2.617 53.202 55.803 0.025 0.000 0.842 220 Q CB 1.786 30.543 28.738 0.032 0.000 1.262 220 Q HN 0.464 nan 8.270 nan 0.000 0.451 221 P HA 0.042 nan 4.420 nan 0.000 0.266 221 P C 0.413 177.711 177.300 -0.004 0.000 1.215 221 P CA 1.184 64.289 63.100 0.008 0.000 0.763 221 P CB 0.794 32.506 31.700 0.021 0.000 0.806 222 G N 3.102 111.890 108.800 -0.020 0.000 2.195 222 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 222 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 222 G C 0.663 175.536 174.900 -0.045 0.000 0.984 222 G CA 0.178 45.261 45.100 -0.029 0.000 0.633 222 G HN 0.541 nan 8.290 nan 0.000 0.525 223 E N -1.445 118.724 120.200 -0.051 0.000 2.564 223 E HA 0.117 4.467 4.350 0.000 0.000 0.203 223 E C 1.528 178.004 176.600 -0.207 0.000 0.867 223 E CA 1.011 57.396 56.400 -0.025 0.000 1.250 223 E CB 0.604 30.350 29.700 0.078 0.000 1.215 223 E HN 0.623 nan 8.360 nan 0.000 0.566 224 T N -0.104 114.231 114.554 -0.365 0.000 3.393 224 T HA 0.161 4.511 4.350 0.000 0.000 0.298 224 T C -0.356 174.071 174.700 -0.454 0.000 1.004 224 T CA -0.580 60.972 62.100 -0.913 0.000 0.956 224 T CB -0.009 68.418 68.868 -0.734 0.000 1.182 224 T HN -0.209 nan 8.240 nan 0.000 0.497 225 D N 2.824 123.117 120.400 -0.179 0.000 2.583 225 D HA 0.037 4.677 4.640 0.000 0.000 0.232 225 D C 0.697 177.074 176.300 0.129 0.000 1.128 225 D CA 0.815 54.816 54.000 0.000 0.000 0.859 225 D CB 0.126 40.939 40.800 0.021 0.000 1.169 225 D HN 0.471 nan 8.370 nan 0.000 0.481 226 N N -0.126 118.659 118.700 0.143 0.000 2.778 226 N HA -0.254 4.486 4.740 0.000 0.000 0.249 226 N C -0.820 174.864 175.510 0.291 0.000 1.069 226 N CA 0.627 53.790 53.050 0.188 0.000 0.831 226 N CB -1.058 37.517 38.487 0.147 0.000 1.142 226 N HN 0.412 nan 8.380 nan 0.000 0.573 227 Y N 1.743 122.067 120.300 0.040 0.000 2.402 227 Y HA 0.130 4.680 4.550 0.000 0.000 0.333 227 Y C 1.057 177.062 175.900 0.176 0.000 1.076 227 Y CA -1.460 56.654 58.100 0.023 0.000 1.299 227 Y CB 0.272 38.568 38.460 -0.273 0.000 1.197 227 Y HN 0.130 nan 8.280 nan 0.000 0.517 228 D N 0.205 120.785 120.400 0.299 0.000 2.433 228 D HA 0.072 4.712 4.640 0.000 0.000 0.255 228 D C 1.042 177.581 176.300 0.399 0.000 1.226 228 D CA -0.465 53.711 54.000 0.293 0.000 1.015 228 D CB 0.380 41.358 40.800 0.297 0.000 1.091 228 D HN 0.239 nan 8.370 nan 0.000 0.527 229 V N -0.257 119.810 119.914 0.255 0.000 2.332 229 V HA -0.257 3.863 4.120 0.000 0.000 0.248 229 V C 2.367 178.599 176.094 0.230 0.000 1.055 229 V CA 2.336 64.769 62.300 0.221 0.000 1.038 229 V CB -0.895 30.993 31.823 0.107 0.000 0.651 229 V HN 0.589 nan 8.190 nan 0.000 0.450 230 K N 0.597 121.092 120.400 0.159 0.000 2.147 230 K HA -0.169 4.151 4.320 0.000 0.000 0.205 230 K C 1.968 178.584 176.600 0.027 0.000 1.049 230 K CA 1.552 57.884 56.287 0.075 0.000 0.936 230 K CB -0.327 32.206 32.500 0.054 0.000 0.722 230 K HN 0.600 nan 8.250 nan 0.000 0.446 231 E N -1.265 118.948 120.200 0.022 0.000 2.106 231 E HA -0.158 4.192 4.350 0.000 0.000 0.192 231 E C 1.818 178.345 176.600 -0.122 0.000 0.984 231 E CA 1.102 57.390 56.400 -0.186 0.000 0.806 231 E CB -0.165 29.252 29.700 -0.471 0.000 0.750 231 E HN 0.482 nan 8.360 nan 0.000 0.458 232 H N 0.433 119.534 119.070 0.052 0.000 2.321 232 H HA -0.079 4.477 4.556 0.000 0.000 0.300 232 H C 2.025 177.211 175.328 -0.236 0.000 1.087 232 H CA 1.428 57.502 56.048 0.043 0.000 1.319 232 H CB -0.063 29.764 29.762 0.107 0.000 1.379 232 H HN 0.100 nan 8.280 nan 0.000 0.501 233 I N 0.346 120.848 120.570 -0.113 0.000 2.226 233 I HA -0.241 3.929 4.170 0.000 0.000 0.245 233 I C 1.664 177.690 176.117 -0.152 0.000 1.100 233 I CA 1.215 62.369 61.300 -0.243 0.000 1.374 233 I CB -0.107 37.792 38.000 -0.169 0.000 1.057 233 I HN 0.250 nan 8.210 nan 0.000 0.413 234 D N 1.092 121.437 120.400 -0.093 0.000 2.144 234 D HA -0.149 4.491 4.640 0.000 0.000 0.199 234 D C 2.266 178.546 176.300 -0.032 0.000 0.984 234 D CA 1.487 55.449 54.000 -0.063 0.000 0.834 234 D CB -0.181 40.573 40.800 -0.076 0.000 0.955 234 D HN 0.347 nan 8.370 nan 0.000 0.465 235 A N 0.665 123.462 122.820 -0.039 0.000 1.908 235 A HA -0.146 4.174 4.320 0.000 0.000 0.218 235 A C 2.381 179.972 177.584 0.013 0.000 1.181 235 A CA 0.995 53.042 52.037 0.016 0.000 0.627 235 A CB -0.762 18.228 19.000 -0.017 0.000 0.818 235 A HN 0.222 nan 8.150 nan 0.000 0.445 236 L N -0.903 120.300 121.223 -0.033 0.000 2.017 236 L HA -0.168 4.172 4.340 0.000 0.000 0.208 236 L C 2.786 179.796 176.870 0.233 0.000 1.073 236 L CA 1.815 56.704 54.840 0.083 0.000 0.745 236 L CB -1.194 40.887 42.059 0.037 0.000 0.894 236 L HN 0.316 nan 8.230 nan 0.000 0.432 237 T N -0.872 113.784 114.554 0.169 0.000 2.720 237 T HA -0.232 4.118 4.350 0.000 0.000 0.268 237 T C 2.061 176.838 174.700 0.129 0.000 1.037 237 T CA 1.404 63.624 62.100 0.201 0.000 1.144 237 T CB -0.203 68.712 68.868 0.079 0.000 0.864 237 T HN 0.173 nan 8.240 nan 0.000 0.444 238 R N 0.661 121.213 120.500 0.086 0.000 2.083 238 R HA -0.127 4.213 4.340 0.000 0.000 0.237 238 R C 2.651 178.996 176.300 0.075 0.000 1.137 238 R CA 1.543 57.685 56.100 0.071 0.000 0.951 238 R CB -0.302 30.043 30.300 0.075 0.000 0.851 238 R HN 0.211 nan 8.270 nan 0.000 0.434 239 Q N -0.356 119.498 119.800 0.090 0.000 2.084 239 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 239 Q C 1.864 177.881 176.000 0.029 0.000 0.978 239 Q CA 1.810 57.657 55.803 0.073 0.000 0.844 239 Q CB -0.052 28.738 28.738 0.087 0.000 0.898 239 Q HN 0.224 nan 8.270 nan 0.000 0.426 240 V N -1.434 118.486 119.914 0.011 0.000 2.488 240 V HA 0.090 4.210 4.120 0.000 0.000 0.246 240 V C 1.682 177.750 176.094 -0.042 0.000 1.046 240 V CA 1.588 63.833 62.300 -0.091 0.000 1.053 240 V CB -0.162 31.473 31.823 -0.313 0.000 0.679 240 V HN 0.644 nan 8.190 nan 0.000 0.458 241 G N -0.332 108.481 108.800 0.020 0.000 2.391 241 G HA2 -0.147 3.814 3.960 0.000 0.000 0.204 241 G HA3 -0.147 3.814 3.960 0.000 0.000 0.204 241 G C 0.045 174.970 174.900 0.042 0.000 1.012 241 G CA 0.058 45.172 45.100 0.023 0.000 0.651 241 G HN 0.523 nan 8.290 nan 0.000 0.494 242 E N 0.648 120.891 120.200 0.071 0.000 2.393 242 E HA 0.506 4.856 4.350 0.000 0.000 0.273 242 E C -3.017 173.691 176.600 0.179 0.000 0.918 242 E CA -2.259 54.195 56.400 0.090 0.000 0.773 242 E CB 2.602 32.342 29.700 0.066 0.000 1.275 242 E HN 0.051 nan 8.360 nan 0.000 0.451 243 P HA -0.031 nan 4.420 nan 0.000 0.265 243 P C -0.555 176.858 177.300 0.187 0.000 1.193 243 P CA 0.439 63.600 63.100 0.102 0.000 0.765 243 P CB 0.100 31.809 31.700 0.016 0.000 0.823 244 F N 0.722 120.661 119.950 -0.018 0.000 2.995 244 F HA 0.376 4.903 4.527 0.000 0.000 0.382 244 F C -0.119 175.678 175.800 -0.005 0.000 1.019 244 F CA -0.364 57.630 58.000 -0.009 0.000 1.078 244 F CB -0.108 38.893 39.000 0.002 0.000 1.192 244 F HN -0.050 nan 8.300 nan 0.000 0.553 245 I N 3.744 123.906 120.570 -0.681 0.000 2.471 245 I HA 0.101 4.271 4.170 0.000 0.000 0.286 245 I C 0.419 176.392 176.117 -0.241 0.000 1.079 245 I CA 0.253 61.277 61.300 -0.460 0.000 1.398 245 I CB 0.628 38.331 38.000 -0.495 0.000 1.403 245 I HN 0.333 nan 8.210 nan 0.000 0.530 246 D N 5.325 125.613 120.400 -0.188 0.000 2.324 246 D HA 0.097 4.737 4.640 0.000 0.000 0.212 246 D C -0.147 175.758 176.300 -0.659 0.000 0.984 246 D CA 1.114 54.861 54.000 -0.420 0.000 0.885 246 D CB 0.585 41.099 40.800 -0.477 0.000 0.996 246 D HN 0.275 nan 8.370 nan 0.000 0.505 247 F N 0.134 120.068 119.950 -0.027 0.000 2.588 247 F HA 0.440 4.967 4.527 0.000 0.000 0.310 247 F C -0.358 175.440 175.800 -0.002 0.000 1.082 247 F CA -1.131 56.858 58.000 -0.017 0.000 0.929 247 F CB 2.561 41.548 39.000 -0.021 0.000 1.254 247 F HN -0.412 nan 8.300 nan 0.000 0.455 248 V N 4.306 124.331 119.914 0.186 0.000 2.686 248 V HA 0.583 4.703 4.120 0.000 0.000 0.306 248 V C -1.056 175.068 176.094 0.050 0.000 1.065 248 V CA -0.612 61.755 62.300 0.112 0.000 0.894 248 V CB 1.876 33.770 31.823 0.118 0.000 1.004 248 V HN 0.658 nan 8.190 nan 0.000 0.424 249 I N 7.417 127.969 120.570 -0.031 0.000 2.331 249 I HA 0.644 4.814 4.170 0.000 0.000 0.292 249 I C -0.011 176.062 176.117 -0.073 0.000 0.998 249 I CA -0.150 61.111 61.300 -0.065 0.000 1.267 249 I CB 0.951 38.877 38.000 -0.123 0.000 1.386 249 I HN 0.942 nan 8.210 nan 0.000 0.476 250 C N 2.359 121.644 119.300 -0.025 0.000 3.306 250 C HA 0.749 5.209 4.460 0.000 0.000 0.335 250 C C -0.508 174.492 174.990 0.017 0.000 1.382 250 C CA -0.897 58.120 59.018 -0.001 0.000 1.254 250 C CB 1.374 29.108 27.740 -0.011 0.000 1.555 250 C HN 0.678 nan 8.230 nan 0.000 0.463 251 S N -0.048 115.672 115.700 0.033 0.000 2.502 251 S HA 0.707 5.177 4.470 0.000 0.000 0.304 251 S C 0.393 174.999 174.600 0.009 0.000 1.097 251 S CA 0.146 58.358 58.200 0.020 0.000 1.045 251 S CB 1.264 64.485 63.200 0.035 0.000 1.019 251 S HN 1.472 nan 8.310 nan 0.000 0.481 252 S N 2.621 118.309 115.700 -0.020 0.000 2.574 252 S HA 0.164 4.634 4.470 0.000 0.000 0.242 252 S C 0.405 174.969 174.600 -0.061 0.000 0.982 252 S CA -0.697 57.485 58.200 -0.030 0.000 0.977 252 S CB -0.419 62.761 63.200 -0.032 0.000 0.814 252 S HN 0.876 nan 8.310 nan 0.000 0.464 253 E N 2.112 122.241 120.200 -0.119 0.000 2.398 253 E HA 0.221 4.571 4.350 0.000 0.000 0.263 253 E C -0.148 176.277 176.600 -0.293 0.000 1.046 253 E CA -0.307 55.953 56.400 -0.234 0.000 0.908 253 E CB 0.542 30.028 29.700 -0.356 0.000 0.963 253 E HN 0.271 nan 8.360 nan 0.000 0.431 254 S N 2.533 118.091 115.700 -0.237 0.000 2.585 254 S HA 0.330 4.801 4.470 0.000 0.000 0.277 254 S C -0.860 173.573 174.600 -0.278 0.000 1.241 254 S CA -0.726 57.394 58.200 -0.133 0.000 1.041 254 S CB 0.394 63.567 63.200 -0.045 0.000 0.987 254 S HN 0.494 nan 8.310 nan 0.000 0.512 255 Y N 1.048 121.333 120.300 -0.026 0.000 2.496 255 Y HA 0.514 5.064 4.550 0.000 0.000 0.331 255 Y C 1.241 177.130 175.900 -0.019 0.000 1.140 255 Y CA -0.623 57.464 58.100 -0.023 0.000 1.166 255 Y CB 1.303 39.742 38.460 -0.034 0.000 1.249 255 Y HN 0.967 nan 8.280 nan 0.000 0.479 256 S N 0.477 116.256 115.700 0.132 0.000 2.580 256 S HA 0.195 4.665 4.470 0.000 0.000 0.266 256 S C 1.301 175.919 174.600 0.030 0.000 1.354 256 S CA -0.144 58.088 58.200 0.053 0.000 1.008 256 S CB 0.873 64.092 63.200 0.031 0.000 0.898 256 S HN 0.880 nan 8.310 nan 0.000 0.555 257 K N 0.879 121.271 120.400 -0.014 0.000 2.103 257 K HA -0.137 4.183 4.320 0.000 0.000 0.207 257 K C 1.603 178.152 176.600 -0.084 0.000 1.048 257 K CA 2.067 58.334 56.287 -0.034 0.000 0.930 257 K CB -1.502 30.975 32.500 -0.039 0.000 0.716 257 K HN 0.827 nan 8.250 nan 0.000 0.444 258 D N 0.165 120.460 120.400 -0.175 0.000 2.144 258 D HA -0.081 4.559 4.640 0.000 0.000 0.200 258 D C 2.013 178.155 176.300 -0.263 0.000 0.978 258 D CA 1.436 55.205 54.000 -0.385 0.000 0.833 258 D CB -0.000 40.241 40.800 -0.931 0.000 0.961 258 D HN 0.220 nan 8.370 nan 0.000 0.470 259 V N 1.707 121.570 119.914 -0.084 0.000 2.261 259 V HA -0.219 3.901 4.120 0.000 0.000 0.246 259 V C 2.742 178.893 176.094 0.094 0.000 1.047 259 V CA 1.141 63.488 62.300 0.080 0.000 1.015 259 V CB -0.529 31.384 31.823 0.151 0.000 0.642 259 V HN 0.175 nan 8.190 nan 0.000 0.446 260 L N -0.609 120.640 121.223 0.045 0.000 2.013 260 L HA -0.297 4.043 4.340 0.000 0.000 0.212 260 L C 2.713 179.599 176.870 0.027 0.000 1.073 260 L CA 1.894 56.756 54.840 0.036 0.000 0.753 260 L CB -0.778 41.298 42.059 0.029 0.000 0.890 260 L HN 0.392 nan 8.230 nan 0.000 0.432 261 Q N -0.298 119.490 119.800 -0.020 0.000 2.077 261 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 261 Q C 2.352 178.310 176.000 -0.069 0.000 0.989 261 Q CA 2.044 57.820 55.803 -0.046 0.000 0.853 261 Q CB -0.198 28.494 28.738 -0.077 0.000 0.907 261 Q HN 0.363 nan 8.270 nan 0.000 0.418 262 R N -0.499 119.935 120.500 -0.110 0.000 2.105 262 R HA -0.190 4.150 4.340 0.000 0.000 0.239 262 R C 1.701 177.800 176.300 -0.336 0.000 1.135 262 R CA 1.554 57.499 56.100 -0.258 0.000 0.967 262 R CB -0.131 29.920 30.300 -0.415 0.000 0.861 262 R HN 0.285 nan 8.270 nan 0.000 0.442 263 Y N -0.067 120.162 120.300 -0.119 0.000 2.365 263 Y HA -0.051 4.499 4.550 0.000 0.000 0.293 263 Y C 2.669 178.534 175.900 -0.058 0.000 1.119 263 Y CA 1.024 59.071 58.100 -0.089 0.000 1.203 263 Y CB -0.010 38.382 38.460 -0.114 0.000 1.026 263 Y HN 0.024 nan 8.280 nan 0.000 0.549 264 E N 0.047 120.279 120.200 0.053 0.000 2.058 264 E HA -0.270 4.080 4.350 0.000 0.000 0.194 264 E C 2.476 179.074 176.600 -0.003 0.000 0.997 264 E CA 1.329 57.743 56.400 0.023 0.000 0.801 264 E CB -0.732 28.975 29.700 0.012 0.000 0.746 264 E HN 0.746 nan 8.360 nan 0.000 0.450 265 E N 0.345 120.524 120.200 -0.035 0.000 2.171 265 E HA -0.210 4.140 4.350 0.000 0.000 0.197 265 E C 1.945 178.522 176.600 -0.039 0.000 0.997 265 E CA 2.095 58.469 56.400 -0.044 0.000 0.810 265 E CB -1.034 28.625 29.700 -0.067 0.000 0.738 265 E HN 0.538 nan 8.360 nan 0.000 0.467 266 K N 0.657 121.026 120.400 -0.050 0.000 2.446 266 K HA 0.205 4.526 4.320 0.000 0.000 0.203 266 K C 0.740 177.350 176.600 0.017 0.000 1.027 266 K CA 0.308 56.579 56.287 -0.026 0.000 1.166 266 K CB -0.673 31.791 32.500 -0.059 0.000 0.869 266 K HN 0.414 nan 8.250 nan 0.000 0.504 267 N N 0.320 119.033 118.700 0.021 0.000 2.756 267 N HA -0.124 4.616 4.740 0.000 0.000 0.248 267 N C -0.768 174.773 175.510 0.051 0.000 1.062 267 N CA 1.240 54.309 53.050 0.031 0.000 0.696 267 N CB -1.705 36.794 38.487 0.021 0.000 0.946 267 N HN 0.520 nan 8.380 nan 0.000 0.548 268 S N -1.087 114.659 115.700 0.077 0.000 2.546 268 S HA 0.649 5.119 4.470 0.000 0.000 0.272 268 S C -0.806 173.842 174.600 0.081 0.000 1.140 268 S CA -0.431 57.830 58.200 0.101 0.000 0.920 268 S CB 1.504 64.826 63.200 0.203 0.000 1.083 268 S HN 0.416 nan 8.310 nan 0.000 0.476 269 K N 2.682 123.097 120.400 0.026 0.000 2.444 269 K HA 0.816 5.136 4.320 0.000 0.000 0.252 269 K C -3.457 173.091 176.600 -0.088 0.000 0.993 269 K CA -2.057 54.219 56.287 -0.017 0.000 0.847 269 K CB -0.306 32.205 32.500 0.018 0.000 1.340 269 K HN 0.522 nan 8.250 nan 0.000 0.446 270 P HA 0.120 nan 4.420 nan 0.000 0.267 270 P C -0.472 176.807 177.300 -0.036 0.000 1.200 270 P CA -0.449 62.556 63.100 -0.158 0.000 0.772 270 P CB 0.310 31.959 31.700 -0.086 0.000 0.855 271 V N 2.752 122.653 119.914 -0.023 0.000 2.439 271 V HA 0.263 4.383 4.120 0.000 0.000 0.271 271 V C 0.862 176.963 176.094 0.012 0.000 1.040 271 V CA -0.293 62.036 62.300 0.049 0.000 1.002 271 V CB -0.053 31.787 31.823 0.029 0.000 1.000 271 V HN 0.664 nan 8.190 nan 0.000 0.477 272 A N 5.059 127.877 122.820 -0.003 0.000 2.425 272 A HA 0.474 4.794 4.320 0.000 0.000 0.249 272 A C 0.979 178.427 177.584 -0.227 0.000 1.084 272 A CA -0.255 51.679 52.037 -0.172 0.000 0.781 272 A CB 0.787 19.625 19.000 -0.269 0.000 1.019 272 A HN 0.664 nan 8.150 nan 0.000 0.490 273 V N 1.605 121.351 119.914 -0.281 0.000 2.374 273 V HA -0.010 4.110 4.120 0.000 0.000 0.241 273 V C 0.664 176.708 176.094 -0.084 0.000 1.034 273 V CA 1.535 63.756 62.300 -0.131 0.000 1.037 273 V CB -1.392 30.393 31.823 -0.063 0.000 0.682 273 V HN 1.129 nan 8.190 nan 0.000 0.463 274 H N -0.571 118.520 119.070 0.035 0.000 2.680 274 H HA -0.201 4.355 4.556 0.000 0.000 0.328 274 H C 1.381 176.720 175.328 0.018 0.000 1.139 274 H CA 0.304 56.367 56.048 0.025 0.000 1.124 274 H CB -1.323 28.454 29.762 0.025 0.000 1.584 274 H HN 0.480 nan 8.280 nan 0.000 0.410 275 K N 0.757 121.212 120.400 0.092 0.000 2.280 275 K HA -0.113 4.207 4.320 0.000 0.000 0.202 275 K C 2.080 178.709 176.600 0.049 0.000 1.047 275 K CA 1.878 58.198 56.287 0.055 0.000 0.942 275 K CB -0.673 31.847 32.500 0.032 0.000 0.739 275 K HN 0.790 nan 8.250 nan 0.000 0.457 276 E N -0.251 119.983 120.200 0.057 0.000 2.072 276 E HA -0.088 4.263 4.350 0.000 0.000 0.190 276 E C 2.487 179.103 176.600 0.027 0.000 0.982 276 E CA 1.698 58.119 56.400 0.034 0.000 0.803 276 E CB -1.376 28.342 29.700 0.030 0.000 0.755 276 E HN 0.836 nan 8.360 nan 0.000 0.453 277 Q N 0.340 120.164 119.800 0.039 0.000 2.152 277 Q HA -0.008 4.332 4.340 0.000 0.000 0.206 277 Q C 2.464 178.474 176.000 0.017 0.000 0.985 277 Q CA 1.754 57.570 55.803 0.022 0.000 0.863 277 Q CB -0.872 27.882 28.738 0.026 0.000 0.904 277 Q HN 0.680 nan 8.270 nan 0.000 0.422 278 L N -0.108 121.134 121.223 0.031 0.000 2.056 278 L HA -0.102 4.238 4.340 0.000 0.000 0.207 278 L C 3.275 180.140 176.870 -0.009 0.000 1.078 278 L CA 1.706 56.554 54.840 0.013 0.000 0.749 278 L CB -0.519 41.556 42.059 0.027 0.000 0.901 278 L HN 0.544 nan 8.230 nan 0.000 0.433 279 K N -0.405 119.993 120.400 -0.003 0.000 2.148 279 K HA -0.178 4.142 4.320 0.000 0.000 0.204 279 K C 1.635 178.223 176.600 -0.020 0.000 1.050 279 K CA 1.819 58.098 56.287 -0.014 0.000 0.942 279 K CB -0.862 31.636 32.500 -0.004 0.000 0.724 279 K HN 0.289 nan 8.250 nan 0.000 0.446 280 D N 0.378 120.771 120.400 -0.013 0.000 2.218 280 D HA -0.052 4.588 4.640 0.000 0.000 0.204 280 D C 1.536 177.821 176.300 -0.025 0.000 0.976 280 D CA 1.547 55.537 54.000 -0.017 0.000 0.853 280 D CB -0.005 40.787 40.800 -0.013 0.000 0.939 280 D HN 0.405 nan 8.370 nan 0.000 0.481 281 S N -0.914 114.769 115.700 -0.029 0.000 2.593 281 S HA 0.288 4.758 4.470 0.000 0.000 0.217 281 S C 1.502 176.069 174.600 -0.056 0.000 0.966 281 S CA 0.446 58.623 58.200 -0.039 0.000 0.914 281 S CB 0.569 63.745 63.200 -0.039 0.000 0.776 281 S HN 0.421 nan 8.310 nan 0.000 0.523 282 G N 1.648 110.413 108.800 -0.059 0.000 2.137 282 G HA2 -0.244 3.716 3.960 0.000 0.000 0.237 282 G HA3 -0.244 3.716 3.960 0.000 0.000 0.237 282 G C -0.081 174.745 174.900 -0.124 0.000 1.002 282 G CA -0.209 44.842 45.100 -0.081 0.000 0.702 282 G HN 0.519 nan 8.290 nan 0.000 0.515 283 I N 0.349 120.854 120.570 -0.108 0.000 2.336 283 I HA 0.392 4.562 4.170 0.000 0.000 0.292 283 I C 0.820 176.874 176.117 -0.106 0.000 0.991 283 I CA -0.887 60.331 61.300 -0.136 0.000 1.227 283 I CB 1.445 39.392 38.000 -0.088 0.000 1.366 283 I HN 0.131 nan 8.210 nan 0.000 0.466 284 R N 5.756 126.160 120.500 -0.160 0.000 2.265 284 R HA 0.489 4.829 4.340 0.000 0.000 0.314 284 R C -1.206 175.138 176.300 0.074 0.000 1.053 284 R CA -0.440 55.639 56.100 -0.036 0.000 0.931 284 R CB 0.975 31.262 30.300 -0.021 0.000 1.024 284 R HN 0.456 nan 8.270 nan 0.000 0.457 285 V N 7.020 126.973 119.914 0.064 0.000 2.407 285 V HA 0.310 4.431 4.120 0.000 0.000 0.278 285 V C 0.013 176.148 176.094 0.068 0.000 1.037 285 V CA -0.534 61.804 62.300 0.063 0.000 0.900 285 V CB 1.318 33.163 31.823 0.036 0.000 0.983 285 V HN 0.654 nan 8.190 nan 0.000 0.459 286 L N 4.602 125.860 121.223 0.058 0.000 2.362 286 L HA 0.778 5.118 4.340 0.000 0.000 0.275 286 L C -0.055 176.815 176.870 0.001 0.000 0.998 286 L CA -0.024 54.832 54.840 0.026 0.000 0.820 286 L CB 2.133 44.196 42.059 0.008 0.000 1.270 286 L HN 0.699 nan 8.230 nan 0.000 0.415 287 T N 1.369 115.920 114.554 -0.005 0.000 2.787 287 T HA 0.898 5.248 4.350 0.000 0.000 0.297 287 T C -1.777 172.916 174.700 -0.011 0.000 1.221 287 T CA -0.243 61.852 62.100 -0.009 0.000 1.006 287 T CB 2.079 70.944 68.868 -0.004 0.000 1.328 287 T HN 0.756 nan 8.240 nan 0.000 0.509 288 A N 0.299 123.114 122.820 -0.008 0.000 2.587 288 A HA 0.642 4.963 4.320 0.000 0.000 0.293 288 A C 0.991 178.572 177.584 -0.006 0.000 1.087 288 A CA 0.222 52.255 52.037 -0.006 0.000 0.692 288 A CB 0.994 19.991 19.000 -0.004 0.000 1.291 288 A HN 1.197 nan 8.150 nan 0.000 0.407 289 S N 0.478 116.174 115.700 -0.008 0.000 2.423 289 S HA -0.134 4.336 4.470 0.000 0.000 0.231 289 S C 0.681 175.275 174.600 -0.010 0.000 1.014 289 S CA 1.609 59.800 58.200 -0.015 0.000 0.965 289 S CB -0.439 62.753 63.200 -0.014 0.000 0.785 289 S HN 1.021 nan 8.310 nan 0.000 0.495 290 N N 0.678 119.381 118.700 0.005 0.000 2.338 290 N HA 0.217 4.957 4.740 0.000 0.000 0.251 290 N C 0.725 176.257 175.510 0.036 0.000 1.199 290 N CA -0.351 52.710 53.050 0.018 0.000 0.879 290 N CB 0.034 38.532 38.487 0.020 0.000 1.159 290 N HN 0.321 nan 8.380 nan 0.000 0.514 291 L N -0.278 120.969 121.223 0.040 0.000 2.191 291 L HA 0.158 4.498 4.340 0.000 0.000 0.212 291 L C -0.229 176.720 176.870 0.133 0.000 1.103 291 L CA 1.095 55.980 54.840 0.075 0.000 0.769 291 L CB 0.149 42.250 42.059 0.070 0.000 0.908 291 L HN 0.022 nan 8.230 nan 0.000 0.438 292 V N 0.433 120.406 119.914 0.097 0.000 2.495 292 V HA 0.362 4.482 4.120 0.000 0.000 0.298 292 V C -0.145 175.999 176.094 0.083 0.000 1.031 292 V CA -0.901 61.459 62.300 0.100 0.000 0.871 292 V CB 1.649 33.545 31.823 0.122 0.000 0.988 292 V HN 0.137 nan 8.190 nan 0.000 0.432 293 E N 3.741 123.991 120.200 0.084 0.000 2.212 293 E HA 0.698 5.048 4.350 0.000 0.000 0.270 293 E C -1.236 175.426 176.600 0.104 0.000 0.956 293 E CA -0.654 55.795 56.400 0.081 0.000 0.825 293 E CB 2.446 32.189 29.700 0.072 0.000 1.167 293 E HN 0.519 nan 8.360 nan 0.000 0.400 294 I N 1.923 122.558 120.570 0.108 0.000 2.512 294 I HA 0.143 4.313 4.170 0.000 0.000 0.287 294 I C -0.042 176.148 176.117 0.122 0.000 1.069 294 I CA -0.652 60.733 61.300 0.142 0.000 1.056 294 I CB 1.950 40.047 38.000 0.160 0.000 1.229 294 I HN 0.471 nan 8.210 nan 0.000 0.429 295 S N 3.031 118.815 115.700 0.140 0.000 2.632 295 S HA 0.275 4.746 4.470 0.000 0.000 0.267 295 S C 0.647 175.270 174.600 0.038 0.000 1.276 295 S CA -0.445 57.813 58.200 0.097 0.000 0.998 295 S CB 1.042 64.324 63.200 0.136 0.000 0.953 295 S HN 0.688 nan 8.310 nan 0.000 0.547 296 N N 0.790 119.484 118.700 -0.011 0.000 2.364 296 N HA -0.073 4.667 4.740 0.000 0.000 0.183 296 N C 0.822 176.136 175.510 -0.325 0.000 1.022 296 N CA 1.018 54.013 53.050 -0.092 0.000 0.883 296 N CB -0.053 38.404 38.487 -0.050 0.000 0.965 296 N HN 0.627 nan 8.380 nan 0.000 0.438 297 E N 0.338 120.398 120.200 -0.233 0.000 2.465 297 E HA -0.015 4.335 4.350 0.000 0.000 0.191 297 E C -0.329 176.018 176.600 -0.422 0.000 1.053 297 E CA 0.126 56.328 56.400 -0.331 0.000 0.869 297 E CB -0.075 29.664 29.700 0.066 0.000 0.977 297 E HN 0.437 nan 8.360 nan 0.000 0.483 298 H N -2.045 117.037 119.070 0.020 0.000 3.049 298 H HA -0.182 4.375 4.556 0.000 0.000 0.250 298 H C -0.552 174.741 175.328 -0.057 0.000 1.219 298 H CA 0.538 56.569 56.048 -0.029 0.000 1.117 298 H CB -2.863 26.844 29.762 -0.091 0.000 1.251 298 H HN 0.238 nan 8.280 nan 0.000 0.338 299 Y N 0.370 120.772 120.300 0.171 0.000 2.316 299 Y HA 0.419 4.969 4.550 0.000 0.000 0.324 299 Y C 1.206 177.236 175.900 0.218 0.000 1.267 299 Y CA -0.156 58.085 58.100 0.235 0.000 1.311 299 Y CB 1.366 39.890 38.460 0.106 0.000 1.267 299 Y HN 0.098 nan 8.280 nan 0.000 0.516 300 V N 0.784 120.919 119.914 0.368 0.000 2.823 300 V HA 0.924 5.044 4.120 0.000 0.000 0.312 300 V C -0.860 175.275 176.094 0.067 0.000 1.072 300 V CA -0.992 61.383 62.300 0.125 0.000 0.937 300 V CB 2.086 33.857 31.823 -0.087 0.000 1.013 300 V HN 0.959 nan 8.190 nan 0.000 0.430 301 R N 1.261 121.770 120.500 0.016 0.000 2.747 301 R HA 0.553 4.893 4.340 0.000 0.000 0.272 301 R C -1.212 175.050 176.300 -0.063 0.000 1.032 301 R CA -0.967 55.105 56.100 -0.046 0.000 0.896 301 R CB 1.123 31.438 30.300 0.025 0.000 1.253 301 R HN 0.851 nan 8.270 nan 0.000 0.461 302 H N 0.540 119.624 119.070 0.023 0.000 2.732 302 H HA 0.076 4.633 4.556 0.000 0.000 0.351 302 H C -0.114 175.229 175.328 0.024 0.000 1.090 302 H CA -0.117 55.941 56.048 0.016 0.000 1.431 302 H CB 0.764 30.524 29.762 -0.003 0.000 1.447 302 H HN 0.360 nan 8.280 nan 0.000 0.582 303 N N 2.165 120.969 118.700 0.173 0.000 2.405 303 N HA -0.041 4.699 4.740 0.000 0.000 0.260 303 N C 0.378 175.942 175.510 0.090 0.000 1.152 303 N CA 0.186 53.298 53.050 0.104 0.000 0.948 303 N CB 0.853 39.388 38.487 0.080 0.000 1.111 303 N HN 0.617 nan 8.380 nan 0.000 0.485 304 T N 3.759 118.361 114.554 0.079 0.000 2.821 304 T HA -0.076 4.274 4.350 0.000 0.000 0.267 304 T C 1.607 176.349 174.700 0.069 0.000 1.046 304 T CA 1.140 63.280 62.100 0.065 0.000 1.139 304 T CB 0.180 69.085 68.868 0.061 0.000 0.871 304 T HN 0.533 nan 8.240 nan 0.000 0.454 305 K N 0.474 120.919 120.400 0.075 0.000 2.057 305 K HA -0.046 4.274 4.320 0.000 0.000 0.207 305 K C 2.305 178.969 176.600 0.106 0.000 1.049 305 K CA 0.997 57.344 56.287 0.100 0.000 0.931 305 K CB -0.339 32.204 32.500 0.071 0.000 0.714 305 K HN 0.153 nan 8.250 nan 0.000 0.440 306 V N 1.421 121.375 119.914 0.066 0.000 2.323 306 V HA -0.209 3.911 4.120 0.000 0.000 0.244 306 V C 2.147 178.241 176.094 0.001 0.000 1.041 306 V CA 1.237 63.562 62.300 0.041 0.000 1.025 306 V CB -0.333 31.512 31.823 0.036 0.000 0.656 306 V HN 0.251 nan 8.190 nan 0.000 0.451 307 L N 0.196 121.408 121.223 -0.020 0.000 2.017 307 L HA -0.121 4.219 4.340 0.000 0.000 0.208 307 L C 2.521 179.335 176.870 -0.093 0.000 1.073 307 L CA 2.161 56.946 54.840 -0.092 0.000 0.745 307 L CB -0.862 41.105 42.059 -0.154 0.000 0.894 307 L HN 0.277 nan 8.230 nan 0.000 0.432 308 S N -0.560 115.118 115.700 -0.037 0.000 2.359 308 S HA -0.199 4.271 4.470 0.000 0.000 0.224 308 S C 1.223 175.651 174.600 -0.286 0.000 1.035 308 S CA 1.169 59.334 58.200 -0.057 0.000 1.018 308 S CB -0.341 62.965 63.200 0.177 0.000 0.876 308 S HN 0.455 nan 8.310 nan 0.000 0.448 312 Y N 3.187 123.234 120.300 -0.422 0.000 2.128 312 Y HA -0.174 4.376 4.550 -0.000 0.000 0.284 312 Y C 2.361 178.094 175.900 -0.278 0.000 1.154 312 Y CA 2.135 59.980 58.100 -0.424 0.000 1.149 312 Y CB 0.033 37.989 38.460 -0.841 0.000 0.976 312 Y HN 0.099 nan 8.280 nan 0.000 0.505 313 E N 0.093 120.094 120.200 -0.332 0.000 2.110 313 E HA -0.190 4.160 4.350 0.000 0.000 0.193 313 E C 2.203 178.615 176.600 -0.312 0.000 0.988 313 E CA 1.167 57.372 56.400 -0.326 0.000 0.804 313 E CB -0.633 28.978 29.700 -0.148 0.000 0.745 313 E HN 0.503 nan 8.360 nan 0.000 0.458 314 L N 1.098 122.145 121.223 -0.293 0.000 2.017 314 L HA -0.102 4.238 4.340 0.000 0.000 0.208 314 L C 2.249 178.930 176.870 -0.314 0.000 1.073 314 L CA 2.123 56.767 54.840 -0.327 0.000 0.745 314 L CB -0.825 40.999 42.059 -0.392 0.000 0.894 314 L HN 0.037 nan 8.230 nan 0.000 0.432 315 A N -0.653 121.989 122.820 -0.298 0.000 1.883 315 A HA -0.238 4.082 4.320 0.000 0.000 0.217 315 A C 2.265 179.695 177.584 -0.257 0.000 1.186 315 A CA 2.087 53.980 52.037 -0.241 0.000 0.624 315 A CB -1.098 17.783 19.000 -0.198 0.000 0.822 315 A HN 0.462 nan 8.150 nan 0.000 0.444 316 L N 0.078 121.065 121.223 -0.393 0.000 2.012 316 L HA -0.214 4.126 4.340 0.000 0.000 0.210 316 L C 2.498 179.247 176.870 -0.203 0.000 1.073 316 L CA 2.615 57.248 54.840 -0.344 0.000 0.748 316 L CB -0.562 41.181 42.059 -0.526 0.000 0.891 316 L HN 0.648 nan 8.230 nan 0.000 0.431 317 E N -0.628 119.454 120.200 -0.195 0.000 2.077 317 E HA -0.225 4.125 4.350 0.000 0.000 0.193 317 E C 2.240 178.786 176.600 -0.090 0.000 0.989 317 E CA 1.325 57.649 56.400 -0.127 0.000 0.800 317 E CB -0.169 29.452 29.700 -0.131 0.000 0.746 317 E HN 0.560 nan 8.360 nan 0.000 0.452 318 L N 0.648 121.805 121.223 -0.111 0.000 2.201 318 L HA -0.098 4.242 4.340 0.000 0.000 0.212 318 L C 2.459 179.309 176.870 -0.032 0.000 1.105 318 L CA 1.570 56.377 54.840 -0.056 0.000 0.775 318 L CB -0.265 41.752 42.059 -0.071 0.000 0.913 318 L HN 0.261 nan 8.230 nan 0.000 0.440 319 T N -4.170 110.351 114.554 -0.056 0.000 3.122 319 T HA 0.111 4.461 4.350 0.000 0.000 0.250 319 T C 0.855 175.540 174.700 -0.024 0.000 1.067 319 T CA 0.016 62.096 62.100 -0.033 0.000 0.966 319 T CB -0.199 68.644 68.868 -0.042 0.000 1.002 319 T HN 0.262 nan 8.240 nan 0.000 0.542 320 S N 1.913 117.596 115.700 -0.029 0.000 2.655 320 S HA 0.468 4.938 4.470 0.000 0.000 0.265 320 S C 0.531 175.131 174.600 -0.000 0.000 1.240 320 S CA -0.449 57.737 58.200 -0.023 0.000 0.986 320 S CB 0.564 63.742 63.200 -0.035 0.000 0.985 320 S HN 0.577 nan 8.310 nan 0.000 0.562 321 T N -0.639 113.911 114.554 -0.007 0.000 2.856 321 T HA 0.476 4.826 4.350 0.000 0.000 0.306 321 T C 0.365 175.062 174.700 -0.004 0.000 1.062 321 T CA -0.505 61.590 62.100 -0.008 0.000 1.083 321 T CB -0.458 68.386 68.868 -0.040 0.000 0.984 321 T HN 0.887 nan 8.240 nan 0.000 0.542 322 I N -2.588 117.985 120.570 0.004 0.000 3.445 322 I HA 0.878 5.048 4.170 0.000 0.000 0.303 322 I C 0.074 176.159 176.117 -0.053 0.000 1.129 322 I CA -2.085 59.231 61.300 0.026 0.000 0.989 322 I CB 1.476 39.552 38.000 0.127 0.000 1.314 322 I HN 0.785 nan 8.210 nan 0.000 0.488 323 R N 2.066 122.566 120.500 0.000 0.000 2.229 323 R HA 0.730 5.071 4.340 0.000 0.000 0.332 323 R C -1.282 175.071 176.300 0.089 0.000 0.989 323 R CA -0.375 55.699 56.100 -0.044 0.000 0.842 323 R CB 0.115 30.409 30.300 -0.010 0.000 1.119 323 R HN 0.671 nan 8.270 nan 0.000 0.456 324 F N -1.456 118.495 119.950 0.002 0.000 2.645 324 F HA 0.857 5.384 4.527 -0.000 0.000 0.310 324 F C 0.304 176.106 175.800 0.002 0.000 1.102 324 F CA -1.029 56.972 58.000 0.002 0.000 0.952 324 F CB 1.425 40.426 39.000 0.003 0.000 1.326 324 F HN 0.648 nan 8.300 nan 0.000 0.456 325 T N 2.159 116.873 114.554 0.266 0.000 2.744 325 T HA 0.651 5.001 4.350 0.000 0.000 0.291 325 T C -1.573 173.293 174.700 0.276 0.000 0.957 325 T CA -1.675 60.532 62.100 0.178 0.000 1.002 325 T CB -0.267 68.659 68.868 0.096 0.000 0.919 325 T HN 0.640 nan 8.240 nan 0.000 0.468 326 P HA 0.000 nan 4.420 nan 0.000 0.216 326 P CA 0.000 63.235 63.100 0.225 0.000 0.800 326 P CB 0.000 31.812 31.700 0.186 0.000 0.726