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 3gbn_1_A DATA FIRST_RESID 7 DATA SEQUENCE ADPGDTICIG YHANNSTDTV DTVLEKNVTV THSVNLLEDS HNGKLcKKGI DATA SEQUENCE APLQLGKcNI AGWLLGNPEc DLLLTASWSY IVETSNSEGT cYPGDFIDYE DATA SEQUENCE ELREQLSSVS SFEKFEIFSS WPNHETKGVT AAcSYAGASS FYRNLLWLTK DATA SEQUENCE KGSSYPKLSK SYVNNKGKEV LVLWGVHHPP TGTDQQSLYQ NADAYVSVGS DATA SEQUENCE SKYNRRFTPE IAARPKVRDQ AGRMNYYWTL LEPGDTITFE ATGNLIAPWY DATA SEQUENCE AFALNRGGSG IITSDAPVHD cNTKcQTPHG AINSSLPFQN IHPVTIGEcP DATA SEQUENCE KYVRSTKLRM ATGLRNIPSI 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.584 177.584 0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 0.001 0.000 0.831 8 D N 2.087 122.487 120.400 0.000 0.000 2.097 8 D HA -0.073 4.568 4.640 0.000 0.000 0.195 8 D C -0.315 175.985 176.300 -0.000 0.000 0.989 8 D CA 2.351 56.351 54.000 0.000 0.000 0.827 8 D CB -0.332 40.468 40.800 0.000 0.000 0.966 8 D HN 0.523 nan 8.370 nan 0.000 0.456 9 P HA 0.131 nan 4.420 nan 0.000 0.241 9 P C 0.693 177.993 177.300 -0.001 0.000 1.191 9 P CA 1.101 64.200 63.100 -0.000 0.000 0.771 9 P CB 0.351 32.050 31.700 -0.000 0.000 0.929 10 G N 0.184 108.984 108.800 -0.000 0.000 2.132 10 G HA2 -0.168 3.792 3.960 0.000 0.000 0.228 10 G HA3 -0.168 3.792 3.960 0.000 0.000 0.228 10 G C -0.454 174.446 174.900 -0.001 0.000 1.000 10 G CA -0.313 44.787 45.100 -0.001 0.000 0.693 10 G HN 0.288 nan 8.290 nan 0.000 0.515 11 D N 1.034 121.434 120.400 -0.000 0.000 2.399 11 D HA 0.522 5.162 4.640 0.000 0.000 0.241 11 D C 0.992 177.292 176.300 -0.000 0.000 1.133 11 D CA 1.395 55.395 54.000 -0.000 0.000 0.890 11 D CB 1.230 42.030 40.800 0.000 0.000 1.201 11 D HN 0.624 nan 8.370 nan 0.000 0.432 12 T N -1.613 112.940 114.554 -0.001 0.000 2.900 12 T HA 0.700 5.051 4.350 0.000 0.000 0.303 12 T C -0.464 174.236 174.700 0.000 0.000 1.142 12 T CA -0.922 61.178 62.100 -0.000 0.000 1.007 12 T CB 1.272 70.139 68.868 -0.002 0.000 1.156 12 T HN 0.334 nan 8.240 nan 0.000 0.490 13 I N 0.963 121.534 120.570 0.001 0.000 2.647 13 I HA 0.720 4.890 4.170 0.000 0.000 0.295 13 I C -1.261 174.858 176.117 0.003 0.000 1.078 13 I CA -0.638 60.663 61.300 0.002 0.000 1.048 13 I CB 1.417 39.420 38.000 0.004 0.000 1.239 13 I HN 0.998 nan 8.210 nan 0.000 0.421 14 C N 6.928 126.229 119.300 0.002 0.000 2.712 14 C HA 0.624 5.084 4.460 0.000 0.000 0.308 14 C C -0.618 174.376 174.990 0.007 0.000 1.201 14 C CA -0.758 58.261 59.018 0.002 0.000 1.554 14 C CB 1.326 29.061 27.740 -0.009 0.000 2.117 14 C HN 0.402 nan 8.230 nan 0.000 0.480 15 I N 2.472 123.052 120.570 0.017 0.000 2.392 15 I HA 0.798 4.968 4.170 0.000 0.000 0.295 15 I C 0.693 176.834 176.117 0.040 0.000 0.985 15 I CA 0.193 61.513 61.300 0.034 0.000 1.221 15 I CB 0.657 38.685 38.000 0.047 0.000 1.366 15 I HN 0.980 nan 8.210 nan 0.000 0.467 16 G N 5.008 113.839 108.800 0.051 0.000 2.619 16 G HA2 0.679 4.639 3.960 0.000 0.000 0.305 16 G HA3 0.679 4.639 3.960 0.000 0.000 0.305 16 G C -2.003 172.967 174.900 0.116 0.000 1.330 16 G CA -0.525 44.582 45.100 0.011 0.000 0.789 16 G HN 0.484 nan 8.290 nan 0.000 0.487 17 Y N -2.089 118.239 120.300 0.046 0.000 2.609 17 Y HA 0.774 5.324 4.550 0.000 0.000 0.342 17 Y C -0.274 175.689 175.900 0.105 0.000 1.058 17 Y CA -1.546 56.599 58.100 0.075 0.000 1.055 17 Y CB 1.061 39.558 38.460 0.063 0.000 1.292 17 Y HN 0.757 nan 8.280 nan 0.000 0.476 18 H N 1.260 120.448 119.070 0.196 0.000 2.732 18 H HA 0.653 5.209 4.556 0.000 0.000 0.351 18 H C -0.798 174.612 175.328 0.136 0.000 1.090 18 H CA 0.458 56.579 56.048 0.122 0.000 1.431 18 H CB 0.755 30.607 29.762 0.150 0.000 1.447 18 H HN 1.001 nan 8.280 nan 0.000 0.582 19 A N 4.260 126.824 122.820 -0.427 0.000 2.479 19 A HA 0.632 4.952 4.320 0.000 0.000 0.296 19 A C -0.855 176.378 177.584 -0.585 0.000 1.121 19 A CA -0.409 51.410 52.037 -0.363 0.000 0.743 19 A CB 1.439 20.339 19.000 -0.167 0.000 1.323 19 A HN 0.991 nan 8.150 nan 0.000 0.415 20 N N -1.176 117.340 118.700 -0.308 0.000 3.344 20 N HA 0.235 4.975 4.740 0.000 0.000 0.296 20 N C -0.690 174.750 175.510 -0.116 0.000 1.571 20 N CA -0.254 52.671 53.050 -0.209 0.000 0.844 20 N CB 0.161 38.564 38.487 -0.139 0.000 1.718 20 N HN 0.410 nan 8.380 nan 0.000 0.589 21 N N -1.327 117.327 118.700 -0.077 0.000 2.313 21 N HA 0.083 4.823 4.740 0.000 0.000 0.207 21 N C -0.478 175.001 175.510 -0.052 0.000 1.141 21 N CA -0.320 52.698 53.050 -0.055 0.000 0.830 21 N CB -0.314 38.151 38.487 -0.037 0.000 1.008 21 N HN 0.530 nan 8.380 nan 0.000 0.481 22 S N 0.045 115.702 115.700 -0.071 0.000 2.562 22 S HA 0.146 4.617 4.470 0.000 0.000 0.281 22 S C 0.977 175.549 174.600 -0.047 0.000 1.333 22 S CA 0.176 58.336 58.200 -0.067 0.000 1.052 22 S CB 0.377 63.510 63.200 -0.112 0.000 0.884 22 S HN 0.497 nan 8.310 nan 0.000 0.506 23 T N 0.363 114.897 114.554 -0.033 0.000 3.084 23 T HA 0.269 4.619 4.350 0.000 0.000 0.270 23 T C -0.233 174.456 174.700 -0.019 0.000 1.008 23 T CA -0.577 61.508 62.100 -0.024 0.000 0.900 23 T CB -0.187 68.670 68.868 -0.018 0.000 1.084 23 T HN 0.566 nan 8.240 nan 0.000 0.538 24 D N 3.715 124.104 120.400 -0.020 0.000 2.399 24 D HA 0.286 4.927 4.640 0.000 0.000 0.241 24 D C 0.432 176.726 176.300 -0.009 0.000 1.133 24 D CA 0.590 54.583 54.000 -0.012 0.000 0.890 24 D CB 1.489 42.285 40.800 -0.007 0.000 1.201 24 D HN 0.537 nan 8.370 nan 0.000 0.432 25 T N -2.197 112.354 114.554 -0.005 0.000 2.907 25 T HA 0.644 4.994 4.350 0.000 0.000 0.292 25 T C -0.103 174.596 174.700 -0.001 0.000 1.043 25 T CA -0.899 61.198 62.100 -0.004 0.000 1.003 25 T CB 1.656 70.520 68.868 -0.006 0.000 1.084 25 T HN 0.242 nan 8.240 nan 0.000 0.483 26 V N -1.352 118.561 119.914 -0.001 0.000 3.040 26 V HA 0.790 4.910 4.120 0.000 0.000 0.312 26 V C -1.459 174.632 176.094 -0.005 0.000 1.115 26 V CA -1.063 61.236 62.300 -0.001 0.000 0.998 26 V CB 2.096 33.922 31.823 0.005 0.000 1.042 26 V HN 0.906 nan 8.190 nan 0.000 0.433 27 D N 1.897 122.292 120.400 -0.008 0.000 2.181 27 D HA 0.711 5.351 4.640 0.000 0.000 0.248 27 D C 0.317 176.611 176.300 -0.010 0.000 1.020 27 D CA 0.102 54.096 54.000 -0.011 0.000 0.891 27 D CB 2.160 42.950 40.800 -0.016 0.000 1.187 27 D HN 1.079 nan 8.370 nan 0.000 0.443 28 T N -2.769 111.779 114.554 -0.010 0.000 2.804 28 T HA 0.388 4.739 4.350 0.000 0.000 0.272 28 T C 1.074 175.767 174.700 -0.012 0.000 0.986 28 T CA -0.609 61.484 62.100 -0.010 0.000 0.999 28 T CB 0.436 69.299 68.868 -0.009 0.000 1.307 28 T HN -0.022 nan 8.240 nan 0.000 0.586 29 V N 0.358 120.266 119.914 -0.011 0.000 2.535 29 V HA 0.082 4.202 4.120 0.000 0.000 0.246 29 V C 2.430 178.518 176.094 -0.011 0.000 1.045 29 V CA 1.219 63.512 62.300 -0.012 0.000 1.058 29 V CB -0.839 30.977 31.823 -0.011 0.000 0.689 29 V HN 0.684 nan 8.190 nan 0.000 0.461 30 L N -0.813 120.404 121.223 -0.010 0.000 2.446 30 L HA 0.211 4.551 4.340 0.000 0.000 0.219 30 L C 0.853 177.717 176.870 -0.009 0.000 1.116 30 L CA 0.715 55.549 54.840 -0.009 0.000 0.844 30 L CB 0.236 42.290 42.059 -0.009 0.000 0.970 30 L HN 0.336 nan 8.230 nan 0.000 0.457 31 E N 0.284 120.479 120.200 -0.009 0.000 2.343 31 E HA 0.246 4.596 4.350 0.000 0.000 0.288 31 E C -1.144 175.450 176.600 -0.009 0.000 0.907 31 E CA -0.447 55.948 56.400 -0.009 0.000 0.792 31 E CB 1.625 31.320 29.700 -0.008 0.000 1.275 31 E HN -0.027 nan 8.360 nan 0.000 0.402 32 K N 2.018 122.412 120.400 -0.009 0.000 2.087 32 K HA 0.296 4.616 4.320 0.000 0.000 0.255 32 K C -0.021 176.574 176.600 -0.009 0.000 0.988 32 K CA -0.740 55.541 56.287 -0.010 0.000 0.915 32 K CB 0.611 33.104 32.500 -0.011 0.000 1.043 32 K HN 0.581 nan 8.250 nan 0.000 0.457 33 N N 0.412 119.107 118.700 -0.009 0.000 2.746 33 N HA -0.158 4.582 4.740 0.000 0.000 0.250 33 N C -1.592 173.915 175.510 -0.006 0.000 1.055 33 N CA 0.212 53.258 53.050 -0.008 0.000 0.699 33 N CB -0.928 37.554 38.487 -0.008 0.000 0.919 33 N HN 0.264 nan 8.380 nan 0.000 0.548 34 V N 1.433 121.344 119.914 -0.005 0.000 2.364 34 V HA 0.277 4.398 4.120 0.000 0.000 0.272 34 V C 0.846 176.938 176.094 -0.003 0.000 1.036 34 V CA -0.410 61.888 62.300 -0.004 0.000 0.880 34 V CB 1.450 33.271 31.823 -0.004 0.000 0.991 34 V HN 0.344 nan 8.190 nan 0.000 0.460 35 T N 5.855 120.407 114.554 -0.003 0.000 2.799 35 T HA 0.359 4.709 4.350 0.000 0.000 0.296 35 T C 0.083 174.781 174.700 -0.002 0.000 0.947 35 T CA -0.051 62.046 62.100 -0.006 0.000 1.141 35 T CB 0.632 69.495 68.868 -0.009 0.000 0.891 35 T HN 0.673 nan 8.240 nan 0.000 0.533 36 V N 1.331 121.242 119.914 -0.004 0.000 3.103 36 V HA 0.660 4.780 4.120 0.000 0.000 0.318 36 V C 1.293 177.372 176.094 -0.025 0.000 1.114 36 V CA -0.510 61.793 62.300 0.006 0.000 1.020 36 V CB 1.301 33.137 31.823 0.023 0.000 1.085 36 V HN 0.815 nan 8.190 nan 0.000 0.446 37 T N -1.431 113.116 114.554 -0.013 0.000 2.978 37 T HA 0.158 4.508 4.350 0.000 0.000 0.262 37 T C 0.469 174.854 174.700 -0.526 0.000 1.063 37 T CA 1.236 63.240 62.100 -0.161 0.000 1.140 37 T CB -0.493 68.417 68.868 0.071 0.000 0.886 37 T HN 0.894 nan 8.240 nan 0.000 0.470 38 H N 0.222 119.331 119.070 0.064 0.000 2.996 38 H HA 0.690 5.246 4.556 0.000 0.000 0.368 38 H C -0.748 174.599 175.328 0.031 0.000 1.185 38 H CA -0.387 55.688 56.048 0.046 0.000 1.160 38 H CB 2.192 31.978 29.762 0.040 0.000 1.820 38 H HN 0.419 nan 8.280 nan 0.000 0.547 39 S N 0.616 116.394 115.700 0.130 0.000 2.615 39 S HA 0.685 5.156 4.470 0.000 0.000 0.268 39 S C -1.362 173.278 174.600 0.066 0.000 1.146 39 S CA -0.534 57.713 58.200 0.079 0.000 0.818 39 S CB 0.982 64.210 63.200 0.047 0.000 1.111 39 S HN 0.935 nan 8.310 nan 0.000 0.465 40 V N -0.361 119.585 119.914 0.052 0.000 2.789 40 V HA 0.795 4.915 4.120 0.000 0.000 0.311 40 V C -0.855 175.266 176.094 0.045 0.000 1.073 40 V CA -0.839 61.489 62.300 0.047 0.000 0.921 40 V CB 1.635 33.484 31.823 0.043 0.000 1.009 40 V HN 1.011 nan 8.190 nan 0.000 0.426 41 N N 2.819 121.545 118.700 0.043 0.000 2.434 41 N HA 0.478 5.218 4.740 0.000 0.000 0.272 41 N C 0.336 175.886 175.510 0.066 0.000 1.040 41 N CA -0.607 52.472 53.050 0.048 0.000 0.956 41 N CB 1.259 39.769 38.487 0.039 0.000 1.108 41 N HN 0.849 nan 8.380 nan 0.000 0.481 42 L N 1.888 123.170 121.223 0.099 0.000 2.585 42 L HA 0.260 4.600 4.340 0.000 0.000 0.226 42 L C 0.086 177.081 176.870 0.209 0.000 1.113 42 L CA -0.024 54.914 54.840 0.163 0.000 0.876 42 L CB -0.001 42.220 42.059 0.270 0.000 1.072 42 L HN 0.390 nan 8.230 nan 0.000 0.468 43 L N 0.870 122.178 121.223 0.141 0.000 2.316 43 L HA 0.392 4.732 4.340 0.000 0.000 0.280 43 L C -0.208 176.720 176.870 0.096 0.000 1.006 43 L CA -0.357 54.564 54.840 0.136 0.000 0.836 43 L CB 1.309 43.409 42.059 0.069 0.000 1.221 43 L HN -0.121 nan 8.230 nan 0.000 0.418 44 E N 2.332 122.596 120.200 0.107 0.000 2.229 44 E HA 0.275 4.625 4.350 0.000 0.000 0.283 44 E C -0.474 176.186 176.600 0.100 0.000 1.030 44 E CA -0.028 56.424 56.400 0.088 0.000 0.836 44 E CB 0.897 30.649 29.700 0.086 0.000 1.068 44 E HN 0.621 nan 8.360 nan 0.000 0.401 45 D N 1.451 121.901 120.400 0.084 0.000 2.563 45 D HA 0.175 4.815 4.640 0.000 0.000 0.237 45 D C -0.635 175.718 176.300 0.089 0.000 1.282 45 D CA -0.413 53.645 54.000 0.097 0.000 0.816 45 D CB 0.242 41.083 40.800 0.067 0.000 1.066 45 D HN 0.091 nan 8.370 nan 0.000 0.501 46 S N -0.315 115.429 115.700 0.073 0.000 2.513 46 S HA 0.669 5.139 4.470 0.000 0.000 0.299 46 S C -0.992 173.651 174.600 0.070 0.000 1.087 46 S CA -0.801 57.403 58.200 0.006 0.000 1.012 46 S CB 1.178 64.365 63.200 -0.023 0.000 1.044 46 S HN 0.581 nan 8.310 nan 0.000 0.485 47 H N -0.158 118.936 119.070 0.041 0.000 2.977 47 H HA 0.594 5.150 4.556 0.000 0.000 0.350 47 H C -0.059 175.282 175.328 0.020 0.000 1.238 47 H CA -1.089 54.981 56.048 0.038 0.000 1.124 47 H CB 0.436 30.236 29.762 0.063 0.000 1.866 47 H HN 0.404 nan 8.280 nan 0.000 0.550 48 N N -0.038 118.752 118.700 0.150 0.000 2.270 48 N HA 0.127 4.868 4.740 0.000 0.000 0.198 48 N C 1.137 176.712 175.510 0.108 0.000 1.117 48 N CA 0.197 53.279 53.050 0.054 0.000 0.845 48 N CB 0.186 38.691 38.487 0.030 0.000 0.980 48 N HN 1.203 nan 8.380 nan 0.000 0.486 49 G N -0.238 108.771 108.800 0.348 0.000 2.166 49 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 49 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 49 G C -0.278 174.705 174.900 0.137 0.000 0.986 49 G CA 0.786 46.048 45.100 0.270 0.000 0.683 49 G HN 0.556 nan 8.290 nan 0.000 0.527 50 K N -0.863 119.606 120.400 0.116 0.000 2.350 50 K HA 0.768 5.089 4.320 0.000 0.000 0.241 50 K C -0.092 176.577 176.600 0.115 0.000 0.994 50 K CA -1.037 55.322 56.287 0.121 0.000 0.839 50 K CB 1.803 34.354 32.500 0.085 0.000 1.244 50 K HN 0.071 nan 8.250 nan 0.000 0.443 51 L N 1.767 123.074 121.223 0.141 0.000 2.272 51 L HA 0.439 4.779 4.340 0.000 0.000 0.289 51 L C -0.650 176.323 176.870 0.172 0.000 1.032 51 L CA -0.816 54.119 54.840 0.158 0.000 0.810 51 L CB 1.094 43.249 42.059 0.161 0.000 1.205 51 L HN 0.633 nan 8.230 nan 0.000 0.422 52 c N 1.939 120.658 118.600 0.198 0.000 2.771 52 c HA 0.465 5.036 4.570 0.000 0.000 0.333 52 c C 0.788 174.988 174.090 0.184 0.000 1.267 52 c CA -1.064 55.355 56.329 0.150 0.000 1.721 52 c CB 2.334 44.909 42.510 0.107 0.000 2.222 52 c HN 0.789 nan 8.230 nan 0.000 0.485 53 K N 0.468 120.932 120.400 0.106 0.000 2.706 53 K HA 0.103 4.423 4.320 0.000 0.000 0.290 53 K C 0.479 177.149 176.600 0.116 0.000 1.063 53 K CA -0.241 56.099 56.287 0.089 0.000 0.967 53 K CB -0.029 32.494 32.500 0.039 0.000 1.157 53 K HN 0.485 nan 8.250 nan 0.000 0.476 54 K N 0.682 121.098 120.400 0.026 0.000 3.597 54 K HA -0.284 4.036 4.320 0.000 0.000 0.258 54 K C 0.679 177.280 176.600 0.002 0.000 0.779 54 K CA 0.691 56.983 56.287 0.009 0.000 0.550 54 K CB -1.773 30.727 32.500 0.000 0.000 1.693 54 K HN 0.920 nan 8.250 nan 0.000 0.462 55 G N 0.014 108.819 108.800 0.008 0.000 2.168 55 G HA2 -0.304 3.657 3.960 0.000 0.000 0.263 55 G HA3 -0.304 3.657 3.960 0.000 0.000 0.263 55 G C 0.176 175.072 174.900 -0.007 0.000 0.977 55 G CA 0.332 45.433 45.100 0.002 0.000 0.659 55 G HN 0.432 nan 8.290 nan 0.000 0.533 56 I N 1.311 121.877 120.570 -0.007 0.000 2.354 56 I HA 0.594 4.765 4.170 0.000 0.000 0.292 56 I C 0.875 176.973 176.117 -0.031 0.000 0.989 56 I CA -0.611 60.673 61.300 -0.026 0.000 1.188 56 I CB 1.704 39.678 38.000 -0.043 0.000 1.342 56 I HN 0.243 nan 8.210 nan 0.000 0.457 57 A N 9.236 132.022 122.820 -0.055 0.000 2.407 57 A HA 0.518 4.838 4.320 0.000 0.000 0.248 57 A C -2.245 175.219 177.584 -0.200 0.000 1.082 57 A CA -1.071 50.904 52.037 -0.104 0.000 0.785 57 A CB -0.312 18.634 19.000 -0.091 0.000 1.020 57 A HN 0.443 nan 8.150 nan 0.000 0.489 58 P HA 0.204 nan 4.420 nan 0.000 0.274 58 P C -0.731 176.333 177.300 -0.393 0.000 1.260 58 P CA -0.316 62.369 63.100 -0.692 0.000 0.793 58 P CB 0.487 31.427 31.700 -1.266 0.000 1.048 59 L N 0.878 121.833 121.223 -0.445 0.000 2.262 59 L HA 0.268 4.609 4.340 0.000 0.000 0.288 59 L C 0.096 176.668 176.870 -0.496 0.000 1.035 59 L CA -0.055 54.488 54.840 -0.495 0.000 0.820 59 L CB 0.264 41.818 42.059 -0.842 0.000 1.204 59 L HN 0.225 nan 8.230 nan 0.000 0.424 60 Q N 5.000 124.574 119.800 -0.376 0.000 2.314 60 Q HA 0.240 4.580 4.340 0.000 0.000 0.257 60 Q C 0.498 176.291 176.000 -0.344 0.000 0.975 60 Q CA -0.108 55.513 55.803 -0.302 0.000 0.933 60 Q CB 1.508 30.118 28.738 -0.213 0.000 1.195 60 Q HN 0.797 nan 8.270 nan 0.000 0.426 61 L N 1.838 122.856 121.223 -0.341 0.000 2.416 61 L HA 0.112 4.453 4.340 0.000 0.000 0.216 61 L C 1.341 178.096 176.870 -0.191 0.000 1.098 61 L CA 0.573 55.219 54.840 -0.324 0.000 0.840 61 L CB -0.316 41.540 42.059 -0.338 0.000 0.981 61 L HN 1.028 nan 8.230 nan 0.000 0.462 62 G N 2.188 110.895 108.800 -0.156 0.000 2.574 62 G HA2 -0.447 3.513 3.960 0.000 0.000 0.301 62 G HA3 -0.447 3.513 3.960 0.000 0.000 0.301 62 G C 0.952 175.805 174.900 -0.078 0.000 1.166 62 G CA 0.657 45.694 45.100 -0.105 0.000 0.971 62 G HN 0.443 nan 8.290 nan 0.000 0.542 63 K N 0.585 120.949 120.400 -0.060 0.000 2.362 63 K HA 0.171 4.491 4.320 0.000 0.000 0.200 63 K C 1.002 177.581 176.600 -0.035 0.000 1.046 63 K CA 1.251 57.515 56.287 -0.039 0.000 0.952 63 K CB -0.301 32.184 32.500 -0.025 0.000 0.753 63 K HN 0.511 nan 8.250 nan 0.000 0.466 64 c N 2.374 120.945 118.600 -0.048 0.000 2.351 64 c HA 0.358 4.928 4.570 0.000 0.000 0.359 64 c C 0.166 174.230 174.090 -0.043 0.000 1.193 64 c CA -1.152 55.157 56.329 -0.032 0.000 2.270 64 c CB 0.832 43.332 42.510 -0.016 0.000 2.369 64 c HN 0.658 nan 8.230 nan 0.000 0.553 65 N N 0.194 118.889 118.700 -0.009 0.000 2.592 65 N HA 0.399 5.139 4.740 0.000 0.000 0.292 65 N C 0.541 176.087 175.510 0.060 0.000 1.260 65 N CA -0.887 52.165 53.050 0.003 0.000 0.910 65 N CB 0.209 38.707 38.487 0.018 0.000 1.257 65 N HN 0.412 nan 8.380 nan 0.000 0.569 66 I N -0.360 120.260 120.570 0.084 0.000 2.264 66 I HA -0.220 3.950 4.170 0.000 0.000 0.248 66 I C 2.078 178.268 176.117 0.121 0.000 1.111 66 I CA 1.610 62.996 61.300 0.144 0.000 1.382 66 I CB -1.494 36.509 38.000 0.005 0.000 1.060 66 I HN 0.758 nan 8.210 nan 0.000 0.418 67 A N 0.904 123.771 122.820 0.079 0.000 1.873 67 A HA -0.067 4.253 4.320 0.000 0.000 0.215 67 A C 2.495 180.082 177.584 0.004 0.000 1.186 67 A CA 1.705 53.738 52.037 -0.006 0.000 0.616 67 A CB -1.280 17.594 19.000 -0.210 0.000 0.823 67 A HN 0.413 nan 8.150 nan 0.000 0.442 68 G N -1.595 107.221 108.800 0.028 0.000 2.432 68 G HA2 -0.262 3.699 3.960 0.000 0.000 0.219 68 G HA3 -0.262 3.699 3.960 0.000 0.000 0.219 68 G C 1.347 176.322 174.900 0.125 0.000 1.135 68 G CA 1.141 46.279 45.100 0.063 0.000 0.767 68 G HN 0.673 nan 8.290 nan 0.000 0.550 69 W N 1.283 122.538 121.300 -0.076 0.000 2.378 69 W HA 0.072 4.732 4.660 0.001 0.000 0.313 69 W C 2.212 178.692 176.519 -0.064 0.000 1.197 69 W CA 1.117 58.410 57.345 -0.087 0.000 1.304 69 W CB -0.660 28.709 29.460 -0.152 0.000 1.148 69 W HN 0.130 nan 8.180 nan 0.000 0.494 70 L N 0.076 121.106 121.223 -0.321 0.000 2.109 70 L HA -0.158 4.183 4.340 0.000 0.000 0.207 70 L C 2.560 179.337 176.870 -0.155 0.000 1.086 70 L CA 0.934 55.444 54.840 -0.549 0.000 0.760 70 L CB -0.961 40.762 42.059 -0.560 0.000 0.910 70 L HN 0.006 nan 8.230 nan 0.000 0.437 71 L N -0.149 120.989 121.223 -0.141 0.000 2.093 71 L HA -0.017 4.323 4.340 0.000 0.000 0.208 71 L C 1.296 178.112 176.870 -0.090 0.000 1.085 71 L CA 0.955 55.644 54.840 -0.252 0.000 0.755 71 L CB -0.649 41.031 42.059 -0.632 0.000 0.904 71 L HN 0.532 nan 8.230 nan 0.000 0.435 72 G N 0.859 109.676 108.800 0.029 0.000 2.270 72 G HA2 -0.244 3.716 3.960 0.000 0.000 0.224 72 G HA3 -0.244 3.716 3.960 0.000 0.000 0.224 72 G C 0.044 175.032 174.900 0.146 0.000 1.079 72 G CA -0.109 45.036 45.100 0.075 0.000 0.807 72 G HN 0.360 nan 8.290 nan 0.000 0.492 73 N N 0.466 119.289 118.700 0.204 0.000 2.219 73 N HA 0.022 4.762 4.740 0.000 0.000 0.263 73 N C -0.405 175.095 175.510 -0.017 0.000 1.269 73 N CA -0.064 53.030 53.050 0.073 0.000 0.831 73 N CB 0.991 39.523 38.487 0.076 0.000 1.059 73 N HN 0.138 nan 8.380 nan 0.000 0.475 74 P HA -0.073 nan 4.420 nan 0.000 0.220 74 P C 0.542 177.823 177.300 -0.031 0.000 1.148 74 P CA 1.057 64.098 63.100 -0.098 0.000 0.803 74 P CB 0.255 31.924 31.700 -0.052 0.000 0.782 75 E N -1.353 118.864 120.200 0.027 0.000 2.516 75 E HA -0.043 4.307 4.350 0.000 0.000 0.199 75 E C 0.633 177.250 176.600 0.028 0.000 1.069 75 E CA 0.563 56.996 56.400 0.054 0.000 0.876 75 E CB -0.568 29.157 29.700 0.041 0.000 0.843 75 E HN 0.304 nan 8.360 nan 0.000 0.530 76 c N 0.746 119.354 118.600 0.012 0.000 2.881 76 c HA 0.194 4.764 4.570 0.000 0.000 0.290 76 c C 1.434 175.529 174.090 0.009 0.000 1.362 76 c CA -0.889 55.451 56.329 0.018 0.000 1.757 76 c CB -0.545 41.999 42.510 0.057 0.000 2.265 76 c HN 0.199 nan 8.230 nan 0.000 0.600 77 D N 1.557 121.943 120.400 -0.023 0.000 2.182 77 D HA -0.110 4.530 4.640 0.000 0.000 0.201 77 D C 1.867 178.156 176.300 -0.019 0.000 0.986 77 D CA 0.983 54.952 54.000 -0.051 0.000 0.847 77 D CB -0.100 40.633 40.800 -0.111 0.000 0.942 77 D HN 0.295 nan 8.370 nan 0.000 0.467 78 L N 0.094 121.311 121.223 -0.009 0.000 2.189 78 L HA -0.159 4.181 4.340 0.000 0.000 0.214 78 L C 2.044 178.905 176.870 -0.015 0.000 1.097 78 L CA 1.134 55.965 54.840 -0.015 0.000 0.764 78 L CB -0.224 41.817 42.059 -0.030 0.000 0.900 78 L HN 0.147 nan 8.230 nan 0.000 0.436 79 L N -2.011 119.213 121.223 0.003 0.000 2.509 79 L HA -0.069 4.271 4.340 0.000 0.000 0.222 79 L C 2.121 179.091 176.870 0.166 0.000 1.123 79 L CA 0.054 54.913 54.840 0.032 0.000 0.856 79 L CB -0.329 41.748 42.059 0.031 0.000 0.985 79 L HN 0.247 nan 8.230 nan 0.000 0.456 80 L N 0.129 121.417 121.223 0.108 0.000 2.079 80 L HA -0.186 4.154 4.340 0.000 0.000 0.210 80 L C 2.604 179.556 176.870 0.136 0.000 1.081 80 L CA 1.968 56.865 54.840 0.095 0.000 0.752 80 L CB -0.754 41.286 42.059 -0.031 0.000 0.896 80 L HN 0.436 nan 8.230 nan 0.000 0.433 81 T N -3.006 111.614 114.554 0.110 0.000 3.100 81 T HA 0.307 4.658 4.350 0.000 0.000 0.253 81 T C 0.876 175.679 174.700 0.172 0.000 1.118 81 T CA 0.192 62.363 62.100 0.118 0.000 1.058 81 T CB -0.167 68.740 68.868 0.063 0.000 0.953 81 T HN 0.211 nan 8.240 nan 0.000 0.515 82 A N 2.477 125.420 122.820 0.206 0.000 2.466 82 A HA 0.523 4.843 4.320 0.000 0.000 0.238 82 A C 0.939 178.749 177.584 0.378 0.000 1.074 82 A CA -0.165 52.008 52.037 0.225 0.000 0.774 82 A CB -0.108 18.961 19.000 0.116 0.000 1.015 82 A HN 0.736 nan 8.150 nan 0.000 0.498 83 S N 0.531 116.156 115.700 -0.125 0.000 2.563 83 S HA 0.375 4.845 4.470 0.000 0.000 0.284 83 S C -0.392 174.114 174.600 -0.156 0.000 1.331 83 S CA 0.726 58.628 58.200 -0.496 0.000 1.047 83 S CB -0.206 62.776 63.200 -0.364 0.000 0.859 83 S HN 1.519 nan 8.310 nan 0.000 0.514 84 W N 0.238 121.436 121.300 -0.169 0.000 3.146 84 W HA 0.617 5.277 4.660 0.000 0.000 0.319 84 W C 0.346 176.773 176.519 -0.154 0.000 1.258 84 W CA -0.306 56.916 57.345 -0.206 0.000 1.189 84 W CB 0.364 29.654 29.460 -0.284 0.000 1.412 84 W HN 0.591 nan 8.180 nan 0.000 0.567 85 S N -0.309 115.424 115.700 0.054 0.000 2.470 85 S HA 0.307 4.777 4.470 0.000 0.000 0.222 85 S C -0.051 174.739 174.600 0.318 0.000 1.024 85 S CA 0.960 59.227 58.200 0.111 0.000 0.931 85 S CB -0.476 62.799 63.200 0.126 0.000 0.791 85 S HN 0.856 nan 8.310 nan 0.000 0.513 86 Y N -1.291 119.115 120.300 0.176 0.000 2.725 86 Y HA 0.744 5.295 4.550 0.000 0.000 0.333 86 Y C -1.488 174.376 175.900 -0.060 0.000 1.242 86 Y CA -1.892 56.268 58.100 0.100 0.000 1.059 86 Y CB 0.675 39.133 38.460 -0.004 0.000 1.306 86 Y HN -0.066 nan 8.280 nan 0.000 0.454 87 I N 2.262 122.781 120.570 -0.084 0.000 2.433 87 I HA 0.583 4.753 4.170 0.000 0.000 0.292 87 I C -1.120 174.889 176.117 -0.180 0.000 1.001 87 I CA -1.302 59.776 61.300 -0.370 0.000 1.119 87 I CB 2.009 39.718 38.000 -0.484 0.000 1.289 87 I HN 0.432 nan 8.210 nan 0.000 0.438 88 V N 5.805 125.572 119.914 -0.245 0.000 2.407 88 V HA 0.320 4.440 4.120 0.000 0.000 0.291 88 V C -0.106 175.882 176.094 -0.175 0.000 1.018 88 V CA -0.669 61.549 62.300 -0.136 0.000 0.842 88 V CB 1.572 33.334 31.823 -0.101 0.000 0.996 88 V HN 0.700 nan 8.190 nan 0.000 0.426 89 E N 2.285 122.406 120.200 -0.131 0.000 2.248 89 E HA 0.588 4.938 4.350 0.000 0.000 0.272 89 E C -0.062 176.491 176.600 -0.078 0.000 1.008 89 E CA -0.453 55.880 56.400 -0.111 0.000 0.856 89 E CB 2.026 31.672 29.700 -0.090 0.000 1.120 89 E HN 0.810 nan 8.360 nan 0.000 0.397 90 T N -2.279 112.235 114.554 -0.066 0.000 2.938 90 T HA 0.164 4.514 4.350 0.000 0.000 0.285 90 T C 1.076 175.757 174.700 -0.032 0.000 1.028 90 T CA -0.501 61.571 62.100 -0.046 0.000 1.005 90 T CB 1.332 70.172 68.868 -0.045 0.000 1.157 90 T HN 0.387 nan 8.240 nan 0.000 0.550 91 S N -0.355 115.333 115.700 -0.019 0.000 2.595 91 S HA -0.019 4.452 4.470 0.000 0.000 0.235 91 S C 0.734 175.326 174.600 -0.013 0.000 0.974 91 S CA 0.426 58.619 58.200 -0.011 0.000 0.942 91 S CB -0.916 62.282 63.200 -0.002 0.000 0.766 91 S HN 0.774 nan 8.310 nan 0.000 0.536 92 N N 0.773 119.462 118.700 -0.019 0.000 2.328 92 N HA 0.232 4.973 4.740 0.000 0.000 0.247 92 N C -0.995 174.501 175.510 -0.024 0.000 1.165 92 N CA -0.176 52.863 53.050 -0.018 0.000 0.873 92 N CB 0.828 39.305 38.487 -0.017 0.000 1.125 92 N HN 0.085 nan 8.380 nan 0.000 0.513 93 S N 1.509 117.192 115.700 -0.028 0.000 3.065 93 S HA 0.095 4.565 4.470 0.000 0.000 0.311 93 S C -0.079 174.509 174.600 -0.019 0.000 1.204 93 S CA 0.093 58.274 58.200 -0.031 0.000 1.040 93 S CB -0.009 63.166 63.200 -0.042 0.000 1.436 93 S HN 0.189 nan 8.310 nan 0.000 0.532 94 E N 2.186 122.377 120.200 -0.016 0.000 2.916 94 E HA 0.448 4.798 4.350 0.000 0.000 0.217 94 E C 0.715 177.309 176.600 -0.009 0.000 1.100 94 E CA -0.309 56.085 56.400 -0.011 0.000 0.891 94 E CB 0.990 30.685 29.700 -0.008 0.000 1.311 94 E HN 0.759 nan 8.360 nan 0.000 0.421 95 G N 1.620 110.416 108.800 -0.006 0.000 1.849 95 G HA2 -0.178 3.782 3.960 0.000 0.000 0.066 95 G HA3 -0.178 3.782 3.960 0.000 0.000 0.066 95 G C -0.253 174.634 174.900 -0.021 0.000 0.986 95 G CA -0.155 44.928 45.100 -0.027 0.000 1.081 95 G HN 0.259 nan 8.290 nan 0.000 0.306 96 T N 1.042 115.556 114.554 -0.066 0.000 2.782 96 T HA 0.431 4.782 4.350 0.000 0.000 0.298 96 T C 1.681 176.435 174.700 0.090 0.000 0.944 96 T CA 0.474 62.542 62.100 -0.053 0.000 1.001 96 T CB 0.328 69.114 68.868 -0.137 0.000 0.932 96 T HN 1.363 nan 8.240 nan 0.000 0.524 97 c N 1.921 120.591 118.600 0.116 0.000 2.466 97 c HA 0.123 4.693 4.570 0.000 0.000 0.278 97 c C 1.242 175.405 174.090 0.122 0.000 1.288 97 c CA -0.616 55.739 56.329 0.044 0.000 1.722 97 c CB -1.550 40.917 42.510 -0.073 0.000 2.017 97 c HN 0.809 nan 8.230 nan 0.000 0.488 98 Y N 5.112 125.479 120.300 0.112 0.000 2.404 98 Y HA 0.395 4.945 4.550 0.000 0.000 0.344 98 Y C -1.790 174.243 175.900 0.222 0.000 0.995 98 Y CA -2.663 55.541 58.100 0.172 0.000 1.201 98 Y CB 0.616 39.198 38.460 0.202 0.000 1.151 98 Y HN 0.241 nan 8.280 nan 0.000 0.517 99 P HA 0.342 nan 4.420 nan 0.000 0.271 99 P C -0.151 177.320 177.300 0.285 0.000 1.233 99 P CA 0.376 63.603 63.100 0.211 0.000 0.789 99 P CB 1.276 33.018 31.700 0.070 0.000 0.951 100 G N 0.453 109.376 108.800 0.205 0.000 2.351 100 G HA2 0.043 4.003 3.960 0.000 0.000 0.353 100 G HA3 0.043 4.003 3.960 0.000 0.000 0.353 100 G C -1.939 173.041 174.900 0.133 0.000 1.358 100 G CA -0.776 44.408 45.100 0.139 0.000 0.995 100 G HN 0.484 nan 8.290 nan 0.000 0.611 101 D N -0.137 120.297 120.400 0.057 0.000 2.225 101 D HA 0.386 5.027 4.640 0.000 0.000 0.248 101 D C -0.551 175.774 176.300 0.042 0.000 1.096 101 D CA 0.089 54.122 54.000 0.055 0.000 0.863 101 D CB 1.746 42.566 40.800 0.034 0.000 1.156 101 D HN 0.282 nan 8.370 nan 0.000 0.450 102 F N 3.163 123.080 119.950 -0.056 0.000 2.405 102 F HA 0.128 4.655 4.527 0.000 0.000 0.358 102 F C 0.351 176.127 175.800 -0.040 0.000 1.151 102 F CA -1.032 56.915 58.000 -0.088 0.000 1.161 102 F CB 0.317 39.149 39.000 -0.280 0.000 1.245 102 F HN 0.084 nan 8.300 nan 0.000 0.545 103 I N 5.860 126.484 120.570 0.090 0.000 2.683 103 I HA -0.072 4.098 4.170 0.000 0.000 0.286 103 I C 0.618 176.972 176.117 0.394 0.000 1.175 103 I CA 0.130 61.484 61.300 0.090 0.000 1.429 103 I CB -0.103 37.755 38.000 -0.237 0.000 1.371 103 I HN 0.638 nan 8.210 nan 0.000 0.569 104 D N 4.539 125.148 120.400 0.348 0.000 2.701 104 D HA -0.300 4.340 4.640 0.000 0.000 0.235 104 D C 0.976 177.594 176.300 0.529 0.000 1.155 104 D CA 0.689 54.947 54.000 0.430 0.000 0.649 104 D CB -1.214 39.849 40.800 0.438 0.000 1.050 104 D HN 0.690 nan 8.370 nan 0.000 0.425 105 Y N 0.686 121.098 120.300 0.186 0.000 2.224 105 Y HA -0.166 4.385 4.550 0.000 0.000 0.289 105 Y C 2.009 177.813 175.900 -0.159 0.000 1.146 105 Y CA 2.153 60.164 58.100 -0.148 0.000 1.182 105 Y CB 0.121 38.443 38.460 -0.230 0.000 0.983 105 Y HN 0.011 nan 8.280 nan 0.000 0.524 106 E N 0.049 120.190 120.200 -0.098 0.000 2.106 106 E HA -0.154 4.197 4.350 0.000 0.000 0.192 106 E C 2.099 178.612 176.600 -0.146 0.000 0.984 106 E CA 1.339 57.629 56.400 -0.183 0.000 0.806 106 E CB -0.172 29.501 29.700 -0.045 0.000 0.750 106 E HN 0.437 nan 8.360 nan 0.000 0.458 107 E N 0.253 120.458 120.200 0.008 0.000 2.077 107 E HA -0.168 4.183 4.350 0.000 0.000 0.193 107 E C 2.072 178.593 176.600 -0.131 0.000 0.989 107 E CA 0.590 57.033 56.400 0.072 0.000 0.800 107 E CB -0.259 29.639 29.700 0.328 0.000 0.746 107 E HN 0.176 nan 8.360 nan 0.000 0.452 108 L N 1.622 122.609 121.223 -0.392 0.000 2.042 108 L HA -0.174 4.166 4.340 0.000 0.000 0.210 108 L C 2.218 178.722 176.870 -0.609 0.000 1.076 108 L CA 1.708 55.984 54.840 -0.941 0.000 0.749 108 L CB -0.359 40.931 42.059 -1.281 0.000 0.893 108 L HN -0.045 nan 8.230 nan 0.000 0.432 109 R N -0.718 119.443 120.500 -0.565 0.000 2.096 109 R HA -0.199 4.142 4.340 0.000 0.000 0.235 109 R C 2.175 178.321 176.300 -0.256 0.000 1.127 109 R CA 1.384 57.223 56.100 -0.436 0.000 0.968 109 R CB -0.304 29.696 30.300 -0.500 0.000 0.861 109 R HN 0.385 nan 8.270 nan 0.000 0.440 110 E N 0.670 120.749 120.200 -0.201 0.000 2.072 110 E HA -0.169 4.181 4.350 0.000 0.000 0.191 110 E C 1.977 178.528 176.600 -0.082 0.000 0.985 110 E CA 1.242 57.578 56.400 -0.106 0.000 0.801 110 E CB 0.109 29.776 29.700 -0.055 0.000 0.750 110 E HN 0.171 nan 8.360 nan 0.000 0.452 111 Q N -0.052 119.678 119.800 -0.116 0.000 2.084 111 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 111 Q C 2.403 178.369 176.000 -0.057 0.000 0.978 111 Q CA 1.109 56.867 55.803 -0.076 0.000 0.844 111 Q CB -0.270 28.388 28.738 -0.134 0.000 0.898 111 Q HN 0.391 nan 8.270 nan 0.000 0.426 112 L N 0.312 121.469 121.223 -0.109 0.000 2.275 112 L HA -0.089 4.251 4.340 0.000 0.000 0.215 112 L C 2.478 179.379 176.870 0.053 0.000 1.119 112 L CA 0.481 55.307 54.840 -0.022 0.000 0.790 112 L CB -0.280 41.732 42.059 -0.078 0.000 0.919 112 L HN 0.130 nan 8.230 nan 0.000 0.443 113 S N -0.415 115.286 115.700 0.002 0.000 2.419 113 S HA -0.133 4.337 4.470 0.000 0.000 0.233 113 S C 1.744 176.381 174.600 0.061 0.000 1.016 113 S CA 1.394 59.607 58.200 0.023 0.000 0.974 113 S CB -0.084 63.104 63.200 -0.019 0.000 0.786 113 S HN 0.562 nan 8.310 nan 0.000 0.492 114 S N 0.358 116.094 115.700 0.059 0.000 2.561 114 S HA 0.416 4.886 4.470 0.000 0.000 0.245 114 S C -0.257 174.393 174.600 0.083 0.000 1.001 114 S CA -0.636 57.601 58.200 0.063 0.000 1.002 114 S CB 0.464 63.690 63.200 0.044 0.000 0.805 114 S HN 0.083 nan 8.310 nan 0.000 0.458 115 V N 2.889 122.890 119.914 0.144 0.000 2.384 115 V HA 0.414 4.534 4.120 0.000 0.000 0.287 115 V C 0.975 177.151 176.094 0.136 0.000 1.020 115 V CA -0.177 62.220 62.300 0.163 0.000 0.850 115 V CB 1.461 33.443 31.823 0.266 0.000 0.987 115 V HN 0.620 nan 8.190 nan 0.000 0.436 116 S N 2.293 117.897 115.700 -0.159 0.000 2.492 116 S HA 0.216 4.686 4.470 0.000 0.000 0.218 116 S C 0.617 174.513 174.600 -1.174 0.000 1.016 116 S CA 0.296 58.175 58.200 -0.535 0.000 0.916 116 S CB 0.237 63.252 63.200 -0.308 0.000 0.791 116 S HN 0.951 nan 8.310 nan 0.000 0.513 117 S N 0.507 115.689 115.700 -0.863 0.000 2.611 117 S HA 0.780 5.250 4.470 0.000 0.000 0.268 117 S C -1.203 173.198 174.600 -0.333 0.000 1.156 117 S CA -1.060 56.576 58.200 -0.941 0.000 0.817 117 S CB 1.191 64.083 63.200 -0.515 0.000 1.122 117 S HN 0.642 nan 8.310 nan 0.000 0.466 118 F N -0.967 118.946 119.950 -0.061 0.000 2.692 118 F HA 0.941 5.468 4.527 0.000 0.000 0.320 118 F C -1.277 174.620 175.800 0.163 0.000 1.123 118 F CA -1.654 56.425 58.000 0.133 0.000 0.961 118 F CB 0.350 39.522 39.000 0.286 0.000 1.383 118 F HN 0.548 nan 8.300 nan 0.000 0.483 119 E N 1.152 121.656 120.200 0.507 0.000 2.207 119 E HA 0.278 4.628 4.350 0.000 0.000 0.250 119 E C -0.856 175.922 176.600 0.295 0.000 0.890 119 E CA -0.658 55.946 56.400 0.340 0.000 0.749 119 E CB 1.558 31.356 29.700 0.163 0.000 1.193 119 E HN 0.565 nan 8.360 nan 0.000 0.423 120 K N 3.635 124.159 120.400 0.207 0.000 2.295 120 K HA 0.413 4.733 4.320 0.000 0.000 0.270 120 K C -0.714 176.001 176.600 0.190 0.000 1.011 120 K CA -0.105 56.147 56.287 -0.059 0.000 0.953 120 K CB 0.406 32.832 32.500 -0.124 0.000 0.956 120 K HN 0.510 nan 8.250 nan 0.000 0.477 121 F N -1.596 118.227 119.950 -0.211 0.000 2.741 121 F HA 0.382 4.909 4.527 0.000 0.000 0.311 121 F C -0.879 174.703 175.800 -0.363 0.000 1.149 121 F CA -1.163 56.739 58.000 -0.165 0.000 0.930 121 F CB 0.790 39.694 39.000 -0.159 0.000 1.312 121 F HN 0.433 nan 8.300 nan 0.000 0.450 122 E N 1.798 121.691 120.200 -0.512 0.000 1.941 122 E HA 0.361 4.711 4.350 0.000 0.000 0.275 122 E C 0.220 176.464 176.600 -0.593 0.000 1.113 122 E CA 0.010 55.832 56.400 -0.963 0.000 0.878 122 E CB 0.784 30.028 29.700 -0.761 0.000 1.070 122 E HN 0.858 nan 8.360 nan 0.000 0.399 123 I N 1.007 121.075 120.570 -0.837 0.000 2.233 123 I HA 0.079 4.249 4.170 0.000 0.000 0.243 123 I C 0.135 175.879 176.117 -0.621 0.000 1.093 123 I CA 0.981 61.725 61.300 -0.927 0.000 1.380 123 I CB 0.174 37.389 38.000 -1.309 0.000 1.067 123 I HN 0.554 nan 8.210 nan 0.000 0.413 124 F N -1.108 118.738 119.950 -0.175 0.000 2.598 124 F HA 0.350 4.878 4.527 0.000 0.000 0.327 124 F C 1.509 177.302 175.800 -0.012 0.000 1.057 124 F CA -0.642 57.280 58.000 -0.129 0.000 0.957 124 F CB 1.633 40.607 39.000 -0.043 0.000 1.278 124 F HN -0.127 nan 8.300 nan 0.000 0.484 125 S N -0.187 115.511 115.700 -0.003 0.000 1.797 125 S HA -0.325 4.145 4.470 0.000 0.000 0.222 125 S C 1.522 176.029 174.600 -0.155 0.000 0.922 125 S CA 2.005 60.173 58.200 -0.053 0.000 1.575 125 S CB -1.495 61.687 63.200 -0.030 0.000 2.104 125 S HN 0.829 nan 8.310 nan 0.000 0.544 126 S N -0.516 114.992 115.700 -0.321 0.000 2.527 126 S HA 0.098 4.568 4.470 0.000 0.000 0.222 126 S C 0.245 174.338 174.600 -0.846 0.000 0.985 126 S CA 0.410 58.210 58.200 -0.667 0.000 0.921 126 S CB -0.383 62.252 63.200 -0.942 0.000 0.772 126 S HN 0.734 nan 8.310 nan 0.000 0.529 127 W N 1.859 123.100 121.300 -0.099 0.000 1.853 127 W HA 0.493 5.153 4.660 0.000 0.000 0.290 127 W C -2.350 174.140 176.519 -0.048 0.000 0.821 127 W CA -2.155 55.141 57.345 -0.082 0.000 2.222 127 W CB 0.136 29.531 29.460 -0.108 0.000 2.392 127 W HN 0.108 nan 8.180 nan 0.000 0.420 128 P HA -0.197 nan 4.420 nan 0.000 0.217 128 P C 0.866 178.173 177.300 0.011 0.000 1.148 128 P CA 1.708 64.822 63.100 0.023 0.000 0.828 128 P CB 0.267 31.956 31.700 -0.019 0.000 0.783 129 N N -1.992 116.711 118.700 0.006 0.000 2.497 129 N HA 0.028 4.769 4.740 0.000 0.000 0.284 129 N C -0.492 174.785 175.510 -0.388 0.000 1.459 129 N CA -0.310 52.653 53.050 -0.146 0.000 0.899 129 N CB -0.618 37.757 38.487 -0.187 0.000 1.316 129 N HN 0.163 nan 8.380 nan 0.000 0.500 130 H N -0.862 118.168 119.070 -0.066 0.000 2.865 130 H HA 0.300 4.856 4.556 0.000 0.000 0.372 130 H C -0.837 174.445 175.328 -0.076 0.000 1.173 130 H CA -0.623 55.351 56.048 -0.123 0.000 1.147 130 H CB 2.508 32.139 29.762 -0.218 0.000 1.805 130 H HN 0.177 nan 8.280 nan 0.000 0.553 131 E N 1.255 121.479 120.200 0.041 0.000 2.383 131 E HA 0.109 4.460 4.350 0.000 0.000 0.264 131 E C -0.449 176.109 176.600 -0.070 0.000 1.050 131 E CA -0.258 56.130 56.400 -0.020 0.000 0.896 131 E CB 0.626 30.307 29.700 -0.032 0.000 0.982 131 E HN 0.691 nan 8.360 nan 0.000 0.424 132 T N 1.122 115.620 114.554 -0.093 0.000 3.141 132 T HA 0.534 4.885 4.350 0.000 0.000 0.377 132 T C -0.480 174.139 174.700 -0.135 0.000 1.258 132 T CA -0.192 61.821 62.100 -0.145 0.000 1.263 132 T CB 0.102 68.880 68.868 -0.151 0.000 1.066 132 T HN 0.788 nan 8.240 nan 0.000 0.546 133 K N 0.817 121.044 120.400 -0.290 0.000 5.502 133 K HA 0.042 4.362 4.320 0.000 0.000 0.379 133 K C 0.611 176.838 176.600 -0.622 0.000 0.908 133 K CA 0.766 56.834 56.287 -0.365 0.000 1.130 133 K CB -2.218 30.144 32.500 -0.230 0.000 1.893 133 K HN 1.760 nan 8.250 nan 0.000 0.379 134 G N 0.067 108.187 108.800 -1.134 0.000 2.572 134 G HA2 0.663 4.623 3.960 0.000 0.000 0.261 134 G HA3 0.663 4.623 3.960 0.000 0.000 0.261 134 G C 0.575 175.069 174.900 -0.677 0.000 1.197 134 G CA 0.066 44.554 45.100 -1.019 0.000 0.870 134 G HN 2.087 nan 8.290 nan 0.000 0.548 135 V N -0.758 118.949 119.914 -0.346 0.000 3.836 135 V HA -0.146 3.974 4.120 0.000 0.000 0.545 135 V C 0.521 176.590 176.094 -0.042 0.000 0.688 135 V CA 1.430 63.673 62.300 -0.095 0.000 2.111 135 V CB -1.006 30.779 31.823 -0.063 0.000 2.499 135 V HN 1.340 nan 8.190 nan 0.000 0.522 136 T N 1.912 116.561 114.554 0.158 0.000 2.907 136 T HA 0.580 4.931 4.350 0.000 0.000 0.344 136 T C 0.479 175.279 174.700 0.167 0.000 1.675 136 T CA 0.262 62.476 62.100 0.190 0.000 1.076 136 T CB 1.715 70.834 68.868 0.418 0.000 1.483 136 T HN 1.458 nan 8.240 nan 0.000 0.487 137 A N 1.342 124.229 122.820 0.111 0.000 1.969 137 A HA 0.306 4.626 4.320 0.000 0.000 0.218 137 A C 2.450 180.076 177.584 0.070 0.000 1.169 137 A CA 2.009 54.091 52.037 0.076 0.000 0.635 137 A CB -0.880 18.147 19.000 0.045 0.000 0.810 137 A HN 1.085 nan 8.150 nan 0.000 0.445 138 A N -1.151 121.717 122.820 0.080 0.000 1.958 138 A HA -0.195 4.125 4.320 0.000 0.000 0.221 138 A C 1.318 178.932 177.584 0.050 0.000 1.178 138 A CA 1.581 53.645 52.037 0.045 0.000 0.642 138 A CB -0.964 18.042 19.000 0.011 0.000 0.816 138 A HN 0.633 nan 8.150 nan 0.000 0.453 139 c N 0.783 119.433 118.600 0.084 0.000 2.717 139 c HA 0.569 5.139 4.570 0.000 0.000 0.306 139 c C 0.586 174.715 174.090 0.066 0.000 1.225 139 c CA -1.072 55.262 56.329 0.009 0.000 1.658 139 c CB -1.186 41.252 42.510 -0.120 0.000 1.714 139 c HN 0.380 nan 8.230 nan 0.000 0.463 140 S N 0.843 116.587 115.700 0.073 0.000 2.632 140 S HA 0.575 5.045 4.470 0.000 0.000 0.271 140 S C -0.912 173.796 174.600 0.179 0.000 1.260 140 S CA -0.135 58.128 58.200 0.106 0.000 1.010 140 S CB 0.959 64.197 63.200 0.064 0.000 0.965 140 S HN 0.650 nan 8.310 nan 0.000 0.534 141 Y N 0.750 121.063 120.300 0.021 0.000 2.307 141 Y HA 0.461 5.011 4.550 0.000 0.000 0.323 141 Y C -0.109 175.802 175.900 0.019 0.000 1.100 141 Y CA -0.347 57.764 58.100 0.018 0.000 1.140 141 Y CB 0.691 39.166 38.460 0.026 0.000 1.159 141 Y HN 0.960 nan 8.280 nan 0.000 0.436 142 A N 3.854 126.400 122.820 -0.456 0.000 2.739 142 A HA 0.078 4.398 4.320 0.000 0.000 0.296 142 A C 1.406 178.906 177.584 -0.141 0.000 1.488 142 A CA 1.492 53.316 52.037 -0.356 0.000 0.746 142 A CB -2.104 16.620 19.000 -0.460 0.000 1.047 142 A HN 2.541 nan 8.150 nan 0.000 0.477 143 G N -2.746 106.006 108.800 -0.079 0.000 2.273 143 G HA2 0.348 4.308 3.960 0.000 0.000 0.280 143 G HA3 0.348 4.308 3.960 0.000 0.000 0.280 143 G C 0.521 175.416 174.900 -0.008 0.000 1.047 143 G CA 1.279 46.359 45.100 -0.033 0.000 0.869 143 G HN 2.864 nan 8.290 nan 0.000 0.502 144 A N -0.818 122.012 122.820 0.016 0.000 2.547 144 A HA 0.833 5.153 4.320 0.000 0.000 0.297 144 A C 0.224 177.851 177.584 0.072 0.000 1.056 144 A CA 0.370 52.430 52.037 0.038 0.000 0.688 144 A CB 0.960 19.985 19.000 0.040 0.000 1.282 144 A HN 1.222 nan 8.150 nan 0.000 0.400 145 S N 1.008 116.746 115.700 0.064 0.000 2.546 145 S HA 0.430 4.900 4.470 0.000 0.000 0.290 145 S C 0.575 175.245 174.600 0.116 0.000 1.290 145 S CA 0.657 58.908 58.200 0.084 0.000 1.069 145 S CB 0.576 63.810 63.200 0.057 0.000 0.846 145 S HN 0.983 nan 8.310 nan 0.000 0.495 146 S N 1.056 116.851 115.700 0.159 0.000 2.903 146 S HA 0.889 5.359 4.470 0.000 0.000 0.314 146 S C -1.725 173.056 174.600 0.302 0.000 1.177 146 S CA -0.563 57.756 58.200 0.197 0.000 0.859 146 S CB 0.805 64.118 63.200 0.189 0.000 1.265 146 S HN 0.504 nan 8.310 nan 0.000 0.584 147 F N -0.052 119.925 119.950 0.044 0.000 2.789 147 F HA 0.584 5.111 4.527 0.000 0.000 0.319 147 F C -1.542 174.249 175.800 -0.015 0.000 1.168 147 F CA -1.277 56.727 58.000 0.007 0.000 0.934 147 F CB 0.538 39.642 39.000 0.173 0.000 1.375 147 F HN 0.636 nan 8.300 nan 0.000 0.480 148 Y N 2.091 122.112 120.300 -0.464 0.000 2.811 148 Y HA 0.118 4.668 4.550 0.000 0.000 0.334 148 Y C 1.371 177.274 175.900 0.006 0.000 1.247 148 Y CA 0.272 58.189 58.100 -0.306 0.000 1.526 148 Y CB 0.217 38.366 38.460 -0.518 0.000 1.284 148 Y HN 0.313 nan 8.280 nan 0.000 0.586 149 R N 1.254 121.806 120.500 0.086 0.000 2.276 149 R HA -0.018 4.322 4.340 0.000 0.000 0.203 149 R C 0.671 176.879 176.300 -0.154 0.000 1.017 149 R CA 0.685 56.747 56.100 -0.063 0.000 1.010 149 R CB -0.188 29.974 30.300 -0.230 0.000 0.900 149 R HN 0.607 nan 8.270 nan 0.000 0.469 150 N N -0.933 117.773 118.700 0.011 0.000 2.348 150 N HA 0.123 4.863 4.740 0.000 0.000 0.183 150 N C 0.033 175.682 175.510 0.232 0.000 1.094 150 N CA 0.222 53.285 53.050 0.022 0.000 0.885 150 N CB 0.809 39.265 38.487 -0.052 0.000 1.065 150 N HN 0.090 nan 8.380 nan 0.000 0.472 151 L N 0.882 122.277 121.223 0.288 0.000 2.352 151 L HA 0.500 4.840 4.340 0.000 0.000 0.269 151 L C -0.609 176.636 176.870 0.626 0.000 1.034 151 L CA -0.933 54.130 54.840 0.371 0.000 0.806 151 L CB 1.728 43.920 42.059 0.221 0.000 1.244 151 L HN -0.064 nan 8.230 nan 0.000 0.447 152 L N 1.375 122.867 121.223 0.448 0.000 2.372 152 L HA 0.381 4.721 4.340 0.000 0.000 0.273 152 L C -1.090 175.848 176.870 0.113 0.000 0.989 152 L CA -0.120 54.874 54.840 0.256 0.000 0.841 152 L CB 1.485 43.498 42.059 -0.077 0.000 1.225 152 L HN 0.476 nan 8.230 nan 0.000 0.414 153 W N 7.700 128.883 121.300 -0.195 0.000 2.546 153 W HA 0.301 4.961 4.660 0.000 0.000 0.323 153 W C -1.030 175.285 176.519 -0.341 0.000 1.272 153 W CA -0.939 56.176 57.345 -0.384 0.000 1.404 153 W CB 0.195 29.131 29.460 -0.873 0.000 1.411 153 W HN 0.406 nan 8.180 nan 0.000 0.480 154 L N 6.680 127.973 121.223 0.117 0.000 2.395 154 L HA 0.413 4.754 4.340 0.000 0.000 0.269 154 L C 0.917 177.844 176.870 0.096 0.000 1.133 154 L CA -0.007 54.804 54.840 -0.048 0.000 0.812 154 L CB 0.989 42.903 42.059 -0.241 0.000 1.125 154 L HN 0.366 nan 8.230 nan 0.000 0.452 155 T N -1.267 113.326 114.554 0.065 0.000 2.864 155 T HA 0.351 4.702 4.350 0.000 0.000 0.299 155 T C -0.753 174.073 174.700 0.210 0.000 1.166 155 T CA -1.281 60.849 62.100 0.051 0.000 1.007 155 T CB 1.676 70.457 68.868 -0.146 0.000 1.219 155 T HN 0.573 nan 8.240 nan 0.000 0.506 156 K N 0.392 120.892 120.400 0.167 0.000 2.485 156 K HA 0.185 4.505 4.320 0.000 0.000 0.277 156 K C -0.221 176.429 176.600 0.082 0.000 0.990 156 K CA -0.484 55.928 56.287 0.209 0.000 0.994 156 K CB 0.309 32.870 32.500 0.101 0.000 0.906 156 K HN 0.528 nan 8.250 nan 0.000 0.488 157 K N 2.196 122.618 120.400 0.037 0.000 2.518 157 K HA 0.148 4.468 4.320 0.000 0.000 0.244 157 K C -0.318 176.266 176.600 -0.026 0.000 1.232 157 K CA 0.414 56.681 56.287 -0.032 0.000 1.189 157 K CB -0.394 32.043 32.500 -0.104 0.000 1.737 157 K HN 0.870 nan 8.250 nan 0.000 0.333 158 G N 1.543 110.336 108.800 -0.012 0.000 2.460 158 G HA2 -0.033 3.928 3.960 0.000 0.000 0.259 158 G HA3 -0.033 3.928 3.960 0.000 0.000 0.259 158 G C 0.704 175.602 174.900 -0.003 0.000 0.959 158 G CA 0.403 45.495 45.100 -0.013 0.000 1.330 158 G HN 1.244 nan 8.290 nan 0.000 0.451 159 S N -2.745 112.961 115.700 0.009 0.000 2.061 159 S HA 0.205 4.675 4.470 0.000 0.000 0.236 159 S C 1.964 176.582 174.600 0.030 0.000 1.096 159 S CA 2.547 60.755 58.200 0.014 0.000 1.537 159 S CB -1.644 61.559 63.200 0.004 0.000 1.961 159 S HN 2.769 nan 8.310 nan 0.000 0.571 160 S N -0.829 114.888 115.700 0.028 0.000 2.651 160 S HA 0.796 5.267 4.470 0.000 0.000 0.291 160 S C -0.528 174.137 174.600 0.108 0.000 1.141 160 S CA 0.084 58.308 58.200 0.040 0.000 1.027 160 S CB 1.043 64.236 63.200 -0.012 0.000 1.043 160 S HN 1.692 nan 8.310 nan 0.000 0.530 161 Y N 2.900 123.181 120.300 -0.033 0.000 2.283 161 Y HA 0.397 4.947 4.550 0.000 0.000 0.329 161 Y C -2.815 173.110 175.900 0.042 0.000 1.181 161 Y CA -1.599 56.501 58.100 -0.001 0.000 1.283 161 Y CB 1.615 40.117 38.460 0.070 0.000 1.186 161 Y HN 0.491 nan 8.280 nan 0.000 0.436 162 P HA 0.235 nan 4.420 nan 0.000 0.279 162 P C -0.640 176.707 177.300 0.079 0.000 1.239 162 P CA -0.268 62.828 63.100 -0.006 0.000 0.789 162 P CB 0.903 32.547 31.700 -0.094 0.000 0.933 163 K N 3.983 124.443 120.400 0.101 0.000 2.255 163 K HA 0.105 4.426 4.320 0.000 0.000 0.269 163 K C 0.671 177.307 176.600 0.060 0.000 1.158 163 K CA 0.059 56.397 56.287 0.084 0.000 1.155 163 K CB -1.898 30.659 32.500 0.095 0.000 0.889 163 K HN 0.529 nan 8.250 nan 0.000 0.440 164 L N -0.734 120.509 121.223 0.034 0.000 2.464 164 L HA 0.676 5.016 4.340 0.000 0.000 0.264 164 L C 0.541 177.426 176.870 0.025 0.000 1.199 164 L CA -0.392 54.464 54.840 0.028 0.000 0.818 164 L CB 1.533 43.558 42.059 -0.058 0.000 1.102 164 L HN 0.320 nan 8.230 nan 0.000 0.473 165 S N -0.104 115.600 115.700 0.007 0.000 2.423 165 S HA 0.663 5.134 4.470 0.000 0.000 0.213 165 S C -0.533 174.025 174.600 -0.071 0.000 1.131 165 S CA -0.307 57.893 58.200 -0.000 0.000 1.155 165 S CB -0.067 63.139 63.200 0.010 0.000 1.202 165 S HN 1.076 nan 8.310 nan 0.000 0.441 166 K N 1.437 121.764 120.400 -0.121 0.000 2.206 166 K HA 0.842 5.162 4.320 0.000 0.000 0.264 166 K C -0.364 176.153 176.600 -0.139 0.000 0.967 166 K CA -0.662 55.405 56.287 -0.367 0.000 0.844 166 K CB 1.552 33.478 32.500 -0.956 0.000 1.099 166 K HN 0.485 nan 8.250 nan 0.000 0.441 167 S N 0.749 116.440 115.700 -0.016 0.000 2.557 167 S HA 0.597 5.067 4.470 0.000 0.000 0.291 167 S C -1.696 173.126 174.600 0.369 0.000 1.116 167 S CA -0.607 57.716 58.200 0.204 0.000 0.992 167 S CB 0.659 63.917 63.200 0.096 0.000 1.028 167 S HN 0.669 nan 8.310 nan 0.000 0.484 168 Y N 2.864 123.366 120.300 0.335 0.000 2.409 168 Y HA 0.709 5.259 4.550 0.000 0.000 0.343 168 Y C -1.184 174.808 175.900 0.153 0.000 0.973 168 Y CA -0.839 57.409 58.100 0.247 0.000 1.064 168 Y CB 0.939 39.504 38.460 0.175 0.000 1.207 168 Y HN 0.398 nan 8.280 nan 0.000 0.452 169 V N 5.625 125.057 119.914 -0.804 0.000 2.435 169 V HA 0.238 4.358 4.120 0.000 0.000 0.290 169 V C -0.266 175.167 176.094 -1.102 0.000 1.030 169 V CA -1.096 60.794 62.300 -0.684 0.000 0.881 169 V CB 1.383 33.022 31.823 -0.307 0.000 0.983 169 V HN 0.793 nan 8.190 nan 0.000 0.445 170 N N 4.319 122.675 118.700 -0.574 0.000 2.508 170 N HA 0.096 4.836 4.740 0.000 0.000 0.253 170 N C 0.034 175.473 175.510 -0.119 0.000 1.145 170 N CA 0.035 52.933 53.050 -0.253 0.000 0.973 170 N CB -0.026 38.476 38.487 0.026 0.000 1.305 170 N HN 0.570 nan 8.380 nan 0.000 0.506 171 N N 2.656 121.294 118.700 -0.103 0.000 2.546 171 N HA 0.112 4.852 4.740 0.000 0.000 0.286 171 N C 0.301 175.787 175.510 -0.040 0.000 1.259 171 N CA -0.154 52.863 53.050 -0.054 0.000 0.939 171 N CB 0.632 39.085 38.487 -0.057 0.000 1.243 171 N HN 0.395 nan 8.380 nan 0.000 0.511 172 K N -0.603 119.783 120.400 -0.025 0.000 2.361 172 K HA 0.175 4.495 4.320 0.000 0.000 0.194 172 K C 0.946 177.532 176.600 -0.023 0.000 1.032 172 K CA 0.123 56.371 56.287 -0.065 0.000 1.048 172 K CB 0.450 32.888 32.500 -0.103 0.000 0.842 172 K HN 0.298 nan 8.250 nan 0.000 0.526 173 G N 2.942 111.742 108.800 0.002 0.000 2.147 173 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 173 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 173 G C -0.109 174.809 174.900 0.030 0.000 1.005 173 G CA 1.100 46.207 45.100 0.011 0.000 0.713 173 G HN 0.420 nan 8.290 nan 0.000 0.515 174 K N -1.508 118.923 120.400 0.052 0.000 2.672 174 K HA 0.497 4.817 4.320 0.000 0.000 0.295 174 K C -0.656 176.012 176.600 0.113 0.000 1.042 174 K CA -1.140 55.193 56.287 0.076 0.000 0.869 174 K CB 0.939 33.484 32.500 0.075 0.000 1.541 174 K HN 0.087 nan 8.250 nan 0.000 0.396 175 E N 0.735 121.013 120.200 0.130 0.000 2.415 175 E HA 0.182 4.533 4.350 0.000 0.000 0.262 175 E C -0.740 175.985 176.600 0.208 0.000 1.038 175 E CA -0.298 56.201 56.400 0.166 0.000 0.921 175 E CB 1.079 30.878 29.700 0.165 0.000 0.950 175 E HN 0.252 nan 8.360 nan 0.000 0.438 176 V N 3.783 123.845 119.914 0.247 0.000 2.487 176 V HA 0.180 4.300 4.120 0.000 0.000 0.298 176 V C -0.698 175.560 176.094 0.274 0.000 1.028 176 V CA -0.842 61.635 62.300 0.294 0.000 0.860 176 V CB 1.547 33.599 31.823 0.382 0.000 0.991 176 V HN 0.444 nan 8.190 nan 0.000 0.427 177 L N 7.139 128.522 121.223 0.266 0.000 2.265 177 L HA 0.636 4.976 4.340 0.000 0.000 0.288 177 L C -0.495 176.530 176.870 0.258 0.000 1.058 177 L CA 0.420 55.426 54.840 0.278 0.000 0.809 177 L CB 1.289 43.479 42.059 0.219 0.000 1.179 177 L HN 0.439 nan 8.230 nan 0.000 0.429 178 V N 6.822 126.919 119.914 0.306 0.000 2.448 178 V HA 0.471 4.591 4.120 0.000 0.000 0.295 178 V C -0.194 176.159 176.094 0.432 0.000 1.025 178 V CA -0.507 61.973 62.300 0.300 0.000 0.859 178 V CB 1.585 33.616 31.823 0.347 0.000 0.988 178 V HN 0.617 nan 8.190 nan 0.000 0.431 179 L N 5.356 126.783 121.223 0.339 0.000 2.329 179 L HA 0.768 5.108 4.340 0.000 0.000 0.279 179 L C -0.503 176.591 176.870 0.374 0.000 1.014 179 L CA -0.164 54.838 54.840 0.269 0.000 0.814 179 L CB 1.522 43.666 42.059 0.142 0.000 1.257 179 L HN 0.859 nan 8.230 nan 0.000 0.424 180 W N 1.672 123.072 121.300 0.166 0.000 3.039 180 W HA 0.937 5.598 4.660 0.000 0.000 0.354 180 W C -0.560 175.989 176.519 0.050 0.000 1.206 180 W CA -1.093 56.325 57.345 0.122 0.000 1.134 180 W CB 1.150 30.790 29.460 0.299 0.000 1.493 180 W HN 0.566 nan 8.180 nan 0.000 0.591 181 G N -0.026 108.850 108.800 0.126 0.000 2.605 181 G HA2 0.685 4.646 3.960 0.000 0.000 0.296 181 G HA3 0.685 4.646 3.960 0.000 0.000 0.296 181 G C -2.306 172.555 174.900 -0.065 0.000 1.304 181 G CA -1.136 43.849 45.100 -0.192 0.000 0.941 181 G HN 0.707 nan 8.290 nan 0.000 0.475 182 V N 0.709 120.453 119.914 -0.284 0.000 2.577 182 V HA 0.360 4.480 4.120 0.000 0.000 0.303 182 V C -0.583 175.173 176.094 -0.562 0.000 1.042 182 V CA -0.838 61.272 62.300 -0.317 0.000 0.872 182 V CB 1.519 33.138 31.823 -0.341 0.000 0.998 182 V HN 0.902 nan 8.190 nan 0.000 0.423 183 H N 4.914 123.648 119.070 -0.561 0.000 2.527 183 H HA 0.426 4.982 4.556 0.000 0.000 0.321 183 H C -0.959 174.148 175.328 -0.368 0.000 1.087 183 H CA -0.729 54.992 56.048 -0.545 0.000 1.337 183 H CB 0.873 30.345 29.762 -0.482 0.000 1.440 183 H HN 0.699 nan 8.280 nan 0.000 0.490 184 H N 6.695 125.686 119.070 -0.132 0.000 2.539 184 H HA 0.198 4.754 4.556 0.000 0.000 0.247 184 H C -2.285 172.932 175.328 -0.186 0.000 1.363 184 H CA -2.360 53.597 56.048 -0.152 0.000 1.371 184 H CB 0.471 30.224 29.762 -0.015 0.000 1.438 184 H HN 0.615 nan 8.280 nan 0.000 0.523 185 P HA 0.041 nan 4.420 nan 0.000 0.270 185 P C -2.541 174.783 177.300 0.040 0.000 1.227 185 P CA -1.062 61.961 63.100 -0.129 0.000 0.788 185 P CB 0.803 32.400 31.700 -0.172 0.000 0.926 186 P HA 0.162 nan 4.420 nan 0.000 0.297 186 P C -0.120 177.209 177.300 0.049 0.000 1.307 186 P CA -0.093 63.053 63.100 0.076 0.000 0.773 186 P CB -0.931 30.825 31.700 0.092 0.000 1.265 187 T N -0.654 113.924 114.554 0.039 0.000 2.380 187 T HA 0.214 4.564 4.350 0.000 0.000 0.190 187 T C 0.733 175.451 174.700 0.029 0.000 1.176 187 T CA 1.018 63.136 62.100 0.029 0.000 3.478 187 T CB -1.818 67.067 68.868 0.027 0.000 0.761 187 T HN 0.620 nan 8.240 nan 0.000 0.276 188 G N 2.105 110.917 108.800 0.020 0.000 2.666 188 G HA2 0.684 4.644 3.960 0.000 0.000 0.303 188 G HA3 0.684 4.644 3.960 0.000 0.000 0.303 188 G C 0.555 175.460 174.900 0.009 0.000 1.412 188 G CA 0.545 45.655 45.100 0.017 0.000 0.979 188 G HN 0.968 nan 8.290 nan 0.000 0.507 189 T N 2.739 117.298 114.554 0.009 0.000 13.871 189 T HA -0.345 4.005 4.350 0.000 0.000 0.419 189 T C 1.542 176.250 174.700 0.013 0.000 1.441 189 T CA 2.061 64.168 62.100 0.012 0.000 2.341 189 T CB -1.516 67.362 68.868 0.017 0.000 2.775 189 T HN 0.598 nan 8.240 nan 0.000 0.410 190 D N 1.238 121.654 120.400 0.027 0.000 2.157 190 D HA -0.145 4.495 4.640 0.000 0.000 0.191 190 D C 2.086 178.401 176.300 0.025 0.000 1.004 190 D CA 2.120 56.144 54.000 0.041 0.000 0.854 190 D CB -0.293 40.557 40.800 0.083 0.000 0.936 190 D HN 0.526 nan 8.370 nan 0.000 0.446 191 Q N 0.194 119.996 119.800 0.003 0.000 2.062 191 Q HA -0.306 4.034 4.340 0.000 0.000 0.209 191 Q C 2.336 178.320 176.000 -0.027 0.000 0.996 191 Q CA 3.174 58.963 55.803 -0.024 0.000 0.859 191 Q CB -0.911 27.811 28.738 -0.027 0.000 0.920 191 Q HN 0.455 nan 8.270 nan 0.000 0.415 192 Q N -0.342 119.448 119.800 -0.016 0.000 2.016 192 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 192 Q C 2.325 178.315 176.000 -0.016 0.000 0.978 192 Q CA 1.987 57.781 55.803 -0.016 0.000 0.833 192 Q CB -1.415 27.320 28.738 -0.006 0.000 0.895 192 Q HN 0.547 nan 8.270 nan 0.000 0.427 193 S N -0.699 114.995 115.700 -0.010 0.000 2.420 193 S HA -0.077 4.393 4.470 0.000 0.000 0.237 193 S C 1.851 176.432 174.600 -0.032 0.000 1.023 193 S CA 1.556 59.746 58.200 -0.017 0.000 0.991 193 S CB -0.219 62.976 63.200 -0.010 0.000 0.792 193 S HN 0.585 nan 8.310 nan 0.000 0.488 194 L N -1.491 119.716 121.223 -0.026 0.000 2.362 194 L HA 0.263 4.603 4.340 0.000 0.000 0.204 194 L C 2.460 179.295 176.870 -0.060 0.000 1.060 194 L CA 1.154 55.968 54.840 -0.043 0.000 0.827 194 L CB -0.219 41.855 42.059 0.026 0.000 1.027 194 L HN 0.451 nan 8.230 nan 0.000 0.474 195 Y N -1.891 118.351 120.300 -0.096 0.000 2.445 195 Y HA 0.429 4.979 4.550 0.000 0.000 0.247 195 Y C 1.851 177.655 175.900 -0.160 0.000 1.129 195 Y CA 1.018 58.967 58.100 -0.252 0.000 1.251 195 Y CB -0.302 37.960 38.460 -0.330 0.000 1.176 195 Y HN 0.249 nan 8.280 nan 0.000 0.522 196 Q N -0.158 119.612 119.800 -0.051 0.000 2.284 196 Q HA -0.238 4.102 4.340 0.000 0.000 0.205 196 Q C -0.393 175.611 176.000 0.008 0.000 0.682 196 Q CA 1.698 57.502 55.803 0.003 0.000 1.401 196 Q CB -2.897 25.875 28.738 0.058 0.000 1.643 196 Q HN 0.948 nan 8.270 nan 0.000 0.717 197 N N -1.883 116.802 118.700 -0.024 0.000 2.310 197 N HA 0.753 5.493 4.740 0.000 0.000 0.292 197 N C 0.755 176.256 175.510 -0.016 0.000 1.049 197 N CA 0.219 53.267 53.050 -0.002 0.000 0.849 197 N CB 1.694 40.192 38.487 0.018 0.000 1.532 197 N HN 0.634 nan 8.380 nan 0.000 0.479 198 A N 0.520 123.343 122.820 0.005 0.000 2.044 198 A HA 0.088 4.408 4.320 0.000 0.000 0.213 198 A C 0.118 177.714 177.584 0.019 0.000 1.169 198 A CA 0.831 52.871 52.037 0.005 0.000 0.724 198 A CB 0.174 19.180 19.000 0.009 0.000 0.840 198 A HN 0.449 nan 8.150 nan 0.000 0.463 199 D N 0.825 121.247 120.400 0.037 0.000 2.622 199 D HA 0.568 5.208 4.640 0.000 0.000 0.262 199 D C 0.019 176.379 176.300 0.100 0.000 1.189 199 D CA 0.263 54.298 54.000 0.058 0.000 0.985 199 D CB 0.637 41.468 40.800 0.051 0.000 0.994 199 D HN 0.382 nan 8.370 nan 0.000 0.513 200 A N 1.278 124.153 122.820 0.092 0.000 2.261 200 A HA 0.826 5.146 4.320 0.000 0.000 0.323 200 A C -0.741 176.975 177.584 0.221 0.000 1.107 200 A CA -0.600 51.504 52.037 0.111 0.000 0.883 200 A CB 0.915 19.904 19.000 -0.018 0.000 1.251 200 A HN 0.390 nan 8.150 nan 0.000 0.502 201 Y N -3.310 117.018 120.300 0.047 0.000 2.624 201 Y HA 0.667 5.218 4.550 0.000 0.000 0.334 201 Y C -1.402 174.553 175.900 0.092 0.000 1.155 201 Y CA -1.336 56.805 58.100 0.069 0.000 1.046 201 Y CB 0.794 39.281 38.460 0.045 0.000 1.316 201 Y HN 0.474 nan 8.280 nan 0.000 0.457 202 V N 1.998 122.037 119.914 0.209 0.000 2.680 202 V HA 0.759 4.880 4.120 0.000 0.000 0.309 202 V C -0.742 175.518 176.094 0.276 0.000 1.052 202 V CA -0.504 61.888 62.300 0.153 0.000 0.908 202 V CB 1.699 33.649 31.823 0.211 0.000 1.001 202 V HN 0.870 nan 8.190 nan 0.000 0.431 203 S N 2.902 118.693 115.700 0.153 0.000 2.571 203 S HA 0.810 5.280 4.470 0.000 0.000 0.284 203 S C -1.416 173.091 174.600 -0.153 0.000 1.128 203 S CA -0.424 57.807 58.200 0.052 0.000 0.970 203 S CB 1.733 65.022 63.200 0.148 0.000 1.039 203 S HN 0.515 nan 8.310 nan 0.000 0.485 204 V N 3.507 123.262 119.914 -0.266 0.000 2.531 204 V HA 0.857 4.977 4.120 0.000 0.000 0.301 204 V C 0.556 176.510 176.094 -0.234 0.000 1.034 204 V CA -0.307 61.653 62.300 -0.566 0.000 0.865 204 V CB 1.544 32.747 31.823 -1.033 0.000 0.995 204 V HN 1.043 nan 8.190 nan 0.000 0.424 205 G N 2.436 111.112 108.800 -0.207 0.000 2.638 205 G HA2 0.810 4.771 3.960 0.000 0.000 0.302 205 G HA3 0.810 4.771 3.960 0.000 0.000 0.302 205 G C -0.692 174.203 174.900 -0.008 0.000 1.365 205 G CA 0.053 45.118 45.100 -0.058 0.000 0.987 205 G HN 1.055 nan 8.290 nan 0.000 0.495 206 S N -0.608 115.125 115.700 0.056 0.000 2.757 206 S HA 0.552 5.022 4.470 0.000 0.000 0.285 206 S C 1.061 175.698 174.600 0.062 0.000 1.196 206 S CA 0.264 58.502 58.200 0.064 0.000 0.856 206 S CB 0.976 64.233 63.200 0.094 0.000 1.212 206 S HN 0.644 nan 8.310 nan 0.000 0.516 207 S N 0.661 116.397 115.700 0.059 0.000 2.402 207 S HA 0.008 4.478 4.470 0.000 0.000 0.229 207 S C 1.572 176.209 174.600 0.061 0.000 1.021 207 S CA 1.210 59.438 58.200 0.046 0.000 0.974 207 S CB -0.453 62.772 63.200 0.041 0.000 0.800 207 S HN 0.710 nan 8.310 nan 0.000 0.484 208 K N -0.427 120.033 120.400 0.100 0.000 2.361 208 K HA 0.092 4.413 4.320 0.000 0.000 0.196 208 K C -0.483 176.218 176.600 0.169 0.000 1.039 208 K CA 0.295 56.655 56.287 0.121 0.000 1.001 208 K CB 0.286 32.869 32.500 0.139 0.000 0.795 208 K HN 0.424 nan 8.250 nan 0.000 0.495 209 Y N -0.186 120.119 120.300 0.009 0.000 2.482 209 Y HA 0.348 4.899 4.550 0.001 0.000 0.334 209 Y C -1.906 173.974 175.900 -0.035 0.000 1.091 209 Y CA -1.248 56.852 58.100 0.001 0.000 1.027 209 Y CB 1.665 40.146 38.460 0.036 0.000 1.306 209 Y HN -0.063 nan 8.280 nan 0.000 0.446 210 N N 4.652 123.077 118.700 -0.458 0.000 2.578 210 N HA 0.424 5.164 4.740 0.000 0.000 0.282 210 N C -2.108 173.110 175.510 -0.487 0.000 1.119 210 N CA -0.552 52.307 53.050 -0.319 0.000 0.948 210 N CB 1.667 40.048 38.487 -0.176 0.000 1.546 210 N HN 0.872 nan 8.380 nan 0.000 0.525 211 R N 0.986 121.231 120.500 -0.424 0.000 2.594 211 R HA 0.797 5.137 4.340 0.000 0.000 0.265 211 R C -1.094 174.873 176.300 -0.556 0.000 1.070 211 R CA -0.560 55.221 56.100 -0.531 0.000 0.909 211 R CB 1.005 30.920 30.300 -0.642 0.000 1.243 211 R HN 0.575 nan 8.270 nan 0.000 0.455 212 R N 2.481 122.629 120.500 -0.586 0.000 2.668 212 R HA 0.739 5.079 4.340 0.000 0.000 0.279 212 R C -1.323 174.567 176.300 -0.684 0.000 0.976 212 R CA -0.196 55.644 56.100 -0.434 0.000 0.978 212 R CB 0.706 30.882 30.300 -0.206 0.000 1.133 212 R HN 0.444 nan 8.270 nan 0.000 0.484 213 F N 0.560 120.552 119.950 0.071 0.000 2.536 213 F HA 0.460 4.987 4.527 0.000 0.000 0.322 213 F C 0.748 176.628 175.800 0.133 0.000 1.144 213 F CA -0.739 57.317 58.000 0.094 0.000 0.924 213 F CB 3.031 42.087 39.000 0.093 0.000 1.181 213 F HN 0.669 nan 8.300 nan 0.000 0.438 214 T N 1.690 116.403 114.554 0.264 0.000 2.795 214 T HA 0.536 4.886 4.350 0.000 0.000 0.282 214 T C -2.564 172.247 174.700 0.186 0.000 0.980 214 T CA -2.315 59.898 62.100 0.189 0.000 1.012 214 T CB 1.336 70.262 68.868 0.096 0.000 0.936 214 T HN 0.258 nan 8.240 nan 0.000 0.457 215 P HA 0.197 nan 4.420 nan 0.000 0.268 215 P C -0.604 176.715 177.300 0.032 0.000 1.204 215 P CA -0.107 63.105 63.100 0.188 0.000 0.768 215 P CB 0.529 32.296 31.700 0.112 0.000 0.842 216 E N 2.457 122.586 120.200 -0.119 0.000 2.103 216 E HA 0.295 4.645 4.350 0.000 0.000 0.254 216 E C -0.250 176.315 176.600 -0.057 0.000 0.940 216 E CA -0.636 55.676 56.400 -0.146 0.000 0.771 216 E CB 0.579 30.113 29.700 -0.276 0.000 1.153 216 E HN 0.461 nan 8.360 nan 0.000 0.428 217 I N 2.875 123.437 120.570 -0.014 0.000 2.379 217 I HA 0.355 4.525 4.170 0.000 0.000 0.290 217 I C -0.583 175.538 176.117 0.007 0.000 1.063 217 I CA 0.161 61.463 61.300 0.003 0.000 1.351 217 I CB 0.086 38.087 38.000 0.001 0.000 1.410 217 I HN 0.506 nan 8.210 nan 0.000 0.505 218 A N 5.694 128.527 122.820 0.021 0.000 2.608 218 A HA 0.743 5.063 4.320 0.000 0.000 0.292 218 A C -0.953 176.653 177.584 0.036 0.000 1.066 218 A CA -0.472 51.578 52.037 0.022 0.000 0.676 218 A CB 0.821 19.828 19.000 0.012 0.000 1.277 218 A HN 0.870 nan 8.150 nan 0.000 0.413 219 A N 0.180 123.018 122.820 0.031 0.000 2.438 219 A HA 0.643 4.963 4.320 0.000 0.000 0.280 219 A C 0.590 178.195 177.584 0.036 0.000 1.160 219 A CA 0.811 52.869 52.037 0.034 0.000 0.821 219 A CB -0.674 18.341 19.000 0.026 0.000 1.101 219 A HN 2.208 nan 8.150 nan 0.000 0.515 220 R N 3.953 124.480 120.500 0.045 0.000 2.628 220 R HA 0.740 5.080 4.340 0.000 0.000 0.288 220 R C -3.104 173.219 176.300 0.039 0.000 0.980 220 R CA -1.808 54.319 56.100 0.045 0.000 0.891 220 R CB -0.258 30.079 30.300 0.063 0.000 1.188 220 R HN 0.637 nan 8.270 nan 0.000 0.450 221 P HA 0.104 nan 4.420 nan 0.000 0.266 221 P C -0.015 177.296 177.300 0.018 0.000 1.180 221 P CA 0.440 63.554 63.100 0.023 0.000 0.765 221 P CB 0.379 32.092 31.700 0.021 0.000 0.806 222 K N 1.811 122.217 120.400 0.010 0.000 2.401 222 K HA 0.219 4.540 4.320 0.000 0.000 0.278 222 K C 0.896 177.491 176.600 -0.008 0.000 1.018 222 K CA 0.072 56.358 56.287 -0.002 0.000 0.981 222 K CB -0.299 32.199 32.500 -0.003 0.000 0.933 222 K HN 0.296 nan 8.250 nan 0.000 0.477 223 V N 1.809 121.707 119.914 -0.026 0.000 2.870 223 V HA 0.212 4.332 4.120 0.000 0.000 0.232 223 V C 1.156 177.231 176.094 -0.032 0.000 1.161 223 V CA 0.526 62.812 62.300 -0.023 0.000 1.204 223 V CB 0.115 31.925 31.823 -0.022 0.000 1.003 223 V HN 0.803 nan 8.190 nan 0.000 0.499 224 R N 0.540 121.005 120.500 -0.060 0.000 2.834 224 R HA 0.474 4.815 4.340 0.000 0.000 0.362 224 R C 0.435 176.703 176.300 -0.053 0.000 1.147 224 R CA 0.852 56.922 56.100 -0.049 0.000 1.125 224 R CB 0.334 30.607 30.300 -0.045 0.000 1.361 224 R HN 0.656 nan 8.270 nan 0.000 0.598 225 D N -0.507 119.867 120.400 -0.043 0.000 2.839 225 D HA -0.146 4.494 4.640 0.000 0.000 0.194 225 D C -0.039 176.233 176.300 -0.047 0.000 0.988 225 D CA 1.172 55.153 54.000 -0.032 0.000 1.009 225 D CB -0.779 40.009 40.800 -0.020 0.000 1.067 225 D HN 0.236 nan 8.370 nan 0.000 0.444 226 Q N -1.243 118.498 119.800 -0.099 0.000 2.293 226 Q HA 0.780 5.120 4.340 0.000 0.000 0.261 226 Q C 1.094 177.051 176.000 -0.071 0.000 0.960 226 Q CA 0.259 55.978 55.803 -0.140 0.000 0.882 226 Q CB 1.797 30.272 28.738 -0.439 0.000 1.275 226 Q HN 0.953 nan 8.270 nan 0.000 0.445 227 A N 2.117 124.942 122.820 0.008 0.000 2.252 227 A HA 0.317 4.637 4.320 0.000 0.000 0.213 227 A C 0.961 178.610 177.584 0.108 0.000 1.188 227 A CA 0.568 52.633 52.037 0.048 0.000 0.863 227 A CB 0.220 19.251 19.000 0.053 0.000 0.893 227 A HN 0.666 nan 8.150 nan 0.000 0.495 228 G N -0.142 108.768 108.800 0.183 0.000 2.572 228 G HA2 0.513 4.473 3.960 0.000 0.000 0.261 228 G HA3 0.513 4.473 3.960 0.000 0.000 0.261 228 G C -0.214 174.922 174.900 0.393 0.000 1.197 228 G CA -0.471 44.836 45.100 0.345 0.000 0.870 228 G HN 0.215 nan 8.290 nan 0.000 0.548 229 R N -0.375 120.391 120.500 0.443 0.000 2.837 229 R HA 0.568 4.909 4.340 0.000 0.000 0.271 229 R C -1.001 175.473 176.300 0.290 0.000 0.993 229 R CA -0.928 55.404 56.100 0.386 0.000 0.931 229 R CB 2.117 32.559 30.300 0.236 0.000 1.206 229 R HN 0.569 nan 8.270 nan 0.000 0.474 230 M N 1.710 121.362 119.600 0.087 0.000 2.213 230 M HA 0.371 4.851 4.480 0.000 0.000 0.286 230 M C -1.453 174.437 176.300 -0.683 0.000 1.008 230 M CA -0.641 54.423 55.300 -0.394 0.000 0.937 230 M CB 1.841 34.075 32.600 -0.610 0.000 1.600 230 M HN 0.342 nan 8.290 nan 0.000 0.450 231 N N 3.218 121.497 118.700 -0.701 0.000 2.456 231 N HA 0.442 5.182 4.740 0.000 0.000 0.288 231 N C -1.855 173.059 175.510 -0.993 0.000 1.059 231 N CA -0.013 52.639 53.050 -0.665 0.000 0.946 231 N CB 0.948 39.268 38.487 -0.278 0.000 1.150 231 N HN 0.432 nan 8.380 nan 0.000 0.479 232 Y N 1.212 121.036 120.300 -0.793 0.000 2.387 232 Y HA 0.499 5.050 4.550 0.001 0.000 0.336 232 Y C -0.496 174.659 175.900 -1.241 0.000 1.067 232 Y CA -0.594 56.897 58.100 -1.014 0.000 1.114 232 Y CB 1.156 38.783 38.460 -1.388 0.000 1.208 232 Y HN 0.402 nan 8.280 nan 0.000 0.458 233 Y N 1.456 121.260 120.300 -0.826 0.000 2.562 233 Y HA 0.468 5.018 4.550 0.000 0.000 0.345 233 Y C -0.930 174.480 175.900 -0.817 0.000 1.045 233 Y CA -1.671 55.874 58.100 -0.925 0.000 1.028 233 Y CB 1.996 39.486 38.460 -1.617 0.000 1.297 233 Y HN 0.686 nan 8.280 nan 0.000 0.463 234 W N 0.372 121.407 121.300 -0.441 0.000 3.083 234 W HA 0.807 5.467 4.660 0.001 0.000 0.333 234 W C -1.910 174.576 176.519 -0.054 0.000 1.217 234 W CA -1.098 56.147 57.345 -0.165 0.000 1.170 234 W CB 1.621 31.120 29.460 0.065 0.000 1.437 234 W HN 0.607 nan 8.180 nan 0.000 0.557 235 T N 1.194 115.904 114.554 0.261 0.000 2.853 235 T HA 0.537 4.887 4.350 0.000 0.000 0.311 235 T C -1.767 173.145 174.700 0.353 0.000 1.307 235 T CA -0.654 61.490 62.100 0.075 0.000 1.019 235 T CB 1.546 70.297 68.868 -0.194 0.000 1.264 235 T HN 0.452 nan 8.240 nan 0.000 0.497 236 L N 3.764 125.176 121.223 0.315 0.000 2.283 236 L HA 0.499 4.840 4.340 0.000 0.000 0.281 236 L C -0.424 176.584 176.870 0.231 0.000 1.033 236 L CA -0.893 54.136 54.840 0.314 0.000 0.848 236 L CB 1.130 43.390 42.059 0.335 0.000 1.226 236 L HN 0.476 nan 8.230 nan 0.000 0.429 237 L N 3.536 124.899 121.223 0.234 0.000 2.361 237 L HA 0.217 4.558 4.340 0.000 0.000 0.278 237 L C 0.404 177.381 176.870 0.178 0.000 1.113 237 L CA 0.288 55.252 54.840 0.206 0.000 0.849 237 L CB 0.670 42.880 42.059 0.253 0.000 1.155 237 L HN 0.417 nan 8.230 nan 0.000 0.452 238 E N 6.554 126.836 120.200 0.138 0.000 2.374 238 E HA 0.307 4.657 4.350 0.000 0.000 0.260 238 E C -2.382 174.273 176.600 0.090 0.000 1.101 238 E CA -1.956 54.511 56.400 0.111 0.000 0.907 238 E CB 0.574 30.329 29.700 0.091 0.000 1.014 238 E HN 0.412 nan 8.360 nan 0.000 0.427 239 P HA 0.097 nan 4.420 nan 0.000 0.266 239 P C 0.189 177.505 177.300 0.027 0.000 1.215 239 P CA 1.143 64.274 63.100 0.052 0.000 0.763 239 P CB 0.583 32.310 31.700 0.046 0.000 0.806 240 G N 2.170 110.971 108.800 0.003 0.000 2.234 240 G HA2 -0.212 3.748 3.960 0.000 0.000 0.235 240 G HA3 -0.212 3.748 3.960 0.000 0.000 0.235 240 G C 0.308 175.193 174.900 -0.024 0.000 0.997 240 G CA -0.005 45.084 45.100 -0.019 0.000 0.623 240 G HN 0.579 nan 8.290 nan 0.000 0.514 241 D N 0.493 120.892 120.400 -0.001 0.000 2.383 241 D HA 0.629 5.269 4.640 0.000 0.000 0.248 241 D C 0.097 176.388 176.300 -0.015 0.000 1.170 241 D CA 0.524 54.529 54.000 0.009 0.000 0.977 241 D CB 0.962 41.790 40.800 0.046 0.000 1.120 241 D HN 0.020 nan 8.370 nan 0.000 0.481 242 T N 1.402 115.960 114.554 0.008 0.000 2.812 242 T HA 0.449 4.799 4.350 0.000 0.000 0.282 242 T C -0.400 174.343 174.700 0.072 0.000 0.990 242 T CA -0.499 61.608 62.100 0.011 0.000 0.960 242 T CB 0.580 69.448 68.868 0.001 0.000 0.948 242 T HN 0.297 nan 8.240 nan 0.000 0.438 243 I N 2.763 123.419 120.570 0.143 0.000 2.460 243 I HA 0.592 4.762 4.170 0.000 0.000 0.298 243 I C -0.697 175.549 176.117 0.216 0.000 0.989 243 I CA -0.208 61.192 61.300 0.167 0.000 1.173 243 I CB 1.434 39.577 38.000 0.238 0.000 1.338 243 I HN 0.505 nan 8.210 nan 0.000 0.456 244 T N 7.183 121.792 114.554 0.091 0.000 2.890 244 T HA 0.443 4.794 4.350 0.000 0.000 0.295 244 T C -0.795 173.895 174.700 -0.017 0.000 0.993 244 T CA -0.167 61.993 62.100 0.099 0.000 0.979 244 T CB 0.487 69.375 68.868 0.033 0.000 0.967 244 T HN 0.234 nan 8.240 nan 0.000 0.441 245 F N 2.197 122.137 119.950 -0.017 0.000 2.408 245 F HA 0.499 5.026 4.527 0.000 0.000 0.344 245 F C 0.852 176.622 175.800 -0.050 0.000 1.112 245 F CA -0.635 57.325 58.000 -0.067 0.000 1.096 245 F CB 1.215 40.184 39.000 -0.053 0.000 1.129 245 F HN 0.442 nan 8.300 nan 0.000 0.486 246 E N 2.623 122.871 120.200 0.080 0.000 2.256 246 E HA 0.799 5.149 4.350 0.000 0.000 0.268 246 E C -1.599 174.966 176.600 -0.059 0.000 0.877 246 E CA -0.719 55.709 56.400 0.048 0.000 0.757 246 E CB 1.846 31.602 29.700 0.095 0.000 1.183 246 E HN 0.753 nan 8.360 nan 0.000 0.418 247 A N 1.750 124.476 122.820 -0.157 0.000 2.601 247 A HA 0.490 4.810 4.320 0.000 0.000 0.291 247 A C -0.306 177.161 177.584 -0.194 0.000 1.075 247 A CA -0.293 51.538 52.037 -0.344 0.000 0.671 247 A CB 1.546 20.475 19.000 -0.119 0.000 1.277 247 A HN 0.586 nan 8.150 nan 0.000 0.417 248 T N -2.204 112.200 114.554 -0.249 0.000 3.200 248 T HA 0.598 4.948 4.350 0.000 0.000 0.284 248 T C 0.593 175.188 174.700 -0.175 0.000 1.009 248 T CA 0.727 62.862 62.100 0.059 0.000 0.907 248 T CB -0.194 68.662 68.868 -0.020 0.000 1.120 248 T HN 2.509 nan 8.240 nan 0.000 0.534 249 G N 1.141 109.733 108.800 -0.347 0.000 2.356 249 G HA2 0.332 4.292 3.960 0.000 0.000 0.300 249 G HA3 0.332 4.292 3.960 0.000 0.000 0.300 249 G C -0.699 174.052 174.900 -0.248 0.000 1.331 249 G CA -0.321 44.416 45.100 -0.605 0.000 0.905 249 G HN 0.160 nan 8.290 nan 0.000 0.587 250 N N -2.426 116.169 118.700 -0.174 0.000 2.678 250 N HA -0.194 4.547 4.740 0.000 0.000 0.250 250 N C 0.040 175.513 175.510 -0.062 0.000 1.136 250 N CA 1.295 54.304 53.050 -0.067 0.000 0.757 250 N CB -0.858 37.590 38.487 -0.065 0.000 1.135 250 N HN 0.947 nan 8.380 nan 0.000 0.565 251 L N 1.174 122.364 121.223 -0.054 0.000 2.265 251 L HA 0.420 4.761 4.340 0.000 0.000 0.288 251 L C -0.465 176.351 176.870 -0.090 0.000 1.058 251 L CA -0.589 54.230 54.840 -0.035 0.000 0.809 251 L CB 0.540 42.583 42.059 -0.027 0.000 1.179 251 L HN 0.034 nan 8.230 nan 0.000 0.429 252 I N 5.907 126.417 120.570 -0.100 0.000 2.291 252 I HA 0.399 4.569 4.170 0.000 0.000 0.290 252 I C 0.576 176.715 176.117 0.037 0.000 1.050 252 I CA -0.366 60.871 61.300 -0.105 0.000 1.245 252 I CB 0.351 38.241 38.000 -0.184 0.000 1.405 252 I HN 0.709 nan 8.210 nan 0.000 0.478 253 A N 9.371 132.173 122.820 -0.031 0.000 2.293 253 A HA 0.754 5.075 4.320 0.000 0.000 0.302 253 A C -2.402 175.237 177.584 0.092 0.000 1.119 253 A CA -1.425 50.572 52.037 -0.066 0.000 0.823 253 A CB 0.125 18.956 19.000 -0.281 0.000 1.097 253 A HN 0.432 nan 8.150 nan 0.000 0.491 254 P HA -0.002 nan 4.420 nan 0.000 0.267 254 P C -0.225 177.215 177.300 0.234 0.000 1.205 254 P CA 0.115 63.273 63.100 0.096 0.000 0.765 254 P CB 0.429 32.062 31.700 -0.112 0.000 0.828 255 W N 4.629 125.925 121.300 -0.007 0.000 3.033 255 W HA 0.235 4.896 4.660 0.001 0.000 0.250 255 W C -0.577 175.725 176.519 -0.361 0.000 1.105 255 W CA 0.833 58.160 57.345 -0.030 0.000 1.655 255 W CB -0.303 29.256 29.460 0.165 0.000 1.001 255 W HN 0.220 nan 8.180 nan 0.000 0.653 256 Y N 0.248 120.390 120.300 -0.264 0.000 2.524 256 Y HA 0.648 5.198 4.550 0.000 0.000 0.344 256 Y C 0.394 175.796 175.900 -0.830 0.000 1.012 256 Y CA -0.651 57.055 58.100 -0.656 0.000 1.068 256 Y CB 1.650 39.669 38.460 -0.735 0.000 1.249 256 Y HN -0.075 nan 8.280 nan 0.000 0.468 257 A N 1.454 123.634 122.820 -1.068 0.000 2.583 257 A HA 0.895 5.215 4.320 0.000 0.000 0.289 257 A C -2.179 174.712 177.584 -1.155 0.000 1.151 257 A CA -0.718 50.727 52.037 -0.987 0.000 0.695 257 A CB 1.140 19.641 19.000 -0.832 0.000 1.290 257 A HN 0.527 nan 8.150 nan 0.000 0.419 258 F N -0.273 119.500 119.950 -0.296 0.000 2.547 258 F HA 0.654 5.182 4.527 0.000 0.000 0.316 258 F C 0.487 176.340 175.800 0.088 0.000 1.121 258 F CA -0.379 57.470 58.000 -0.251 0.000 0.911 258 F CB 2.434 41.093 39.000 -0.568 0.000 1.179 258 F HN 0.732 nan 8.300 nan 0.000 0.443 259 A N 4.874 127.917 122.820 0.372 0.000 2.260 259 A HA 0.803 5.123 4.320 0.000 0.000 0.314 259 A C -0.945 176.817 177.584 0.297 0.000 1.257 259 A CA -0.551 51.672 52.037 0.309 0.000 0.871 259 A CB 0.398 19.500 19.000 0.170 0.000 1.166 259 A HN 0.795 nan 8.150 nan 0.000 0.522 260 L N 3.096 124.470 121.223 0.253 0.000 2.295 260 L HA 0.371 4.711 4.340 0.000 0.000 0.285 260 L C -0.472 176.492 176.870 0.156 0.000 1.035 260 L CA -0.845 54.145 54.840 0.251 0.000 0.806 260 L CB 1.316 43.510 42.059 0.225 0.000 1.214 260 L HN 0.622 nan 8.230 nan 0.000 0.426 261 N N 3.577 122.346 118.700 0.114 0.000 2.437 261 N HA 0.308 5.048 4.740 0.000 0.000 0.259 261 N C -0.464 175.055 175.510 0.016 0.000 0.983 261 N CA -0.688 52.384 53.050 0.036 0.000 0.937 261 N CB 1.561 40.035 38.487 -0.022 0.000 1.122 261 N HN 0.369 nan 8.380 nan 0.000 0.499 262 R N 0.962 121.480 120.500 0.030 0.000 2.539 262 R HA 0.602 4.942 4.340 0.000 0.000 0.275 262 R C 0.750 177.049 176.300 -0.001 0.000 1.077 262 R CA -0.278 55.838 56.100 0.028 0.000 1.097 262 R CB 0.886 31.210 30.300 0.040 0.000 1.018 262 R HN 0.752 nan 8.270 nan 0.000 0.483 263 G N -1.391 107.409 108.800 0.000 0.000 2.753 263 G HA2 0.374 4.334 3.960 0.000 0.000 0.303 263 G HA3 0.374 4.334 3.960 0.000 0.000 0.303 263 G C 0.166 175.070 174.900 0.007 0.000 1.242 263 G CA 0.145 45.239 45.100 -0.010 0.000 0.810 263 G HN 0.628 nan 8.290 nan 0.000 0.515 264 G N -1.032 107.775 108.800 0.011 0.000 2.219 264 G HA2 -0.075 3.885 3.960 0.000 0.000 0.271 264 G HA3 -0.075 3.885 3.960 0.000 0.000 0.271 264 G C 0.692 175.609 174.900 0.028 0.000 0.991 264 G CA 1.985 47.092 45.100 0.011 0.000 0.685 264 G HN 1.679 nan 8.290 nan 0.000 0.531 265 S N -1.404 114.324 115.700 0.047 0.000 2.759 265 S HA 0.961 5.431 4.470 0.000 0.000 0.310 265 S C 0.239 174.887 174.600 0.081 0.000 1.123 265 S CA 0.734 58.993 58.200 0.098 0.000 0.959 265 S CB 2.012 65.289 63.200 0.129 0.000 1.172 265 S HN 1.987 nan 8.310 nan 0.000 0.539 266 G N 0.299 109.167 108.800 0.113 0.000 2.313 266 G HA2 0.374 4.334 3.960 0.000 0.000 0.296 266 G HA3 0.374 4.334 3.960 0.000 0.000 0.296 266 G C -2.072 172.851 174.900 0.039 0.000 1.356 266 G CA -0.798 44.330 45.100 0.047 0.000 0.833 266 G HN 0.755 nan 8.290 nan 0.000 0.552 267 I N 1.239 121.794 120.570 -0.024 0.000 2.378 267 I HA 0.595 4.765 4.170 0.000 0.000 0.291 267 I C 0.312 176.387 176.117 -0.069 0.000 0.992 267 I CA -0.876 60.388 61.300 -0.060 0.000 1.154 267 I CB 1.625 39.565 38.000 -0.101 0.000 1.315 267 I HN 0.649 nan 8.210 nan 0.000 0.448 268 I N 1.515 122.048 120.570 -0.061 0.000 2.892 268 I HA 0.619 4.790 4.170 0.000 0.000 0.306 268 I C -0.765 175.301 176.117 -0.086 0.000 1.078 268 I CA -0.476 60.767 61.300 -0.095 0.000 1.032 268 I CB 2.488 40.403 38.000 -0.142 0.000 1.229 268 I HN 0.303 nan 8.210 nan 0.000 0.435 269 T N 3.125 117.623 114.554 -0.093 0.000 2.743 269 T HA 0.506 4.857 4.350 0.000 0.000 0.292 269 T C -0.329 174.328 174.700 -0.072 0.000 0.972 269 T CA -0.445 61.613 62.100 -0.070 0.000 0.967 269 T CB 0.753 69.591 68.868 -0.050 0.000 0.926 269 T HN 0.675 nan 8.240 nan 0.000 0.459 270 S N 1.662 117.331 115.700 -0.051 0.000 2.533 270 S HA 0.357 4.827 4.470 0.000 0.000 0.271 270 S C -0.708 173.884 174.600 -0.013 0.000 1.143 270 S CA -0.748 57.432 58.200 -0.033 0.000 0.891 270 S CB 1.443 64.615 63.200 -0.046 0.000 1.105 270 S HN 0.548 nan 8.310 nan 0.000 0.468 271 D N 2.171 122.576 120.400 0.008 0.000 2.369 271 D HA 0.298 4.939 4.640 0.000 0.000 0.211 271 D C 0.882 177.195 176.300 0.022 0.000 1.077 271 D CA 0.184 54.190 54.000 0.009 0.000 0.842 271 D CB 0.680 41.488 40.800 0.013 0.000 0.947 271 D HN 0.659 nan 8.370 nan 0.000 0.509 272 A N 2.284 125.124 122.820 0.033 0.000 2.448 272 A HA 0.355 4.676 4.320 0.000 0.000 0.239 272 A C -2.164 175.456 177.584 0.059 0.000 1.080 272 A CA -0.668 51.402 52.037 0.055 0.000 0.779 272 A CB -0.063 18.974 19.000 0.062 0.000 1.026 272 A HN -0.061 nan 8.150 nan 0.000 0.499 273 P HA 0.345 nan 4.420 nan 0.000 0.288 273 P C -0.632 176.742 177.300 0.123 0.000 1.267 273 P CA -0.327 62.827 63.100 0.089 0.000 0.815 273 P CB 1.132 32.922 31.700 0.151 0.000 0.989 274 V N 4.480 124.386 119.914 -0.014 0.000 2.686 274 V HA 0.188 4.308 4.120 0.000 0.000 0.295 274 V C 0.627 176.629 176.094 -0.154 0.000 1.055 274 V CA 0.323 62.607 62.300 -0.026 0.000 1.050 274 V CB -0.199 31.573 31.823 -0.084 0.000 0.984 274 V HN 0.637 nan 8.190 nan 0.000 0.482 275 H N 1.698 120.770 119.070 0.004 0.000 2.977 275 H HA 0.265 4.821 4.556 0.000 0.000 0.350 275 H C -0.924 174.407 175.328 0.004 0.000 1.238 275 H CA -0.758 55.293 56.048 0.004 0.000 1.124 275 H CB 2.218 31.987 29.762 0.012 0.000 1.866 275 H HN 0.569 nan 8.280 nan 0.000 0.550 276 D N 2.214 122.691 120.400 0.129 0.000 2.558 276 D HA 0.186 4.827 4.640 0.000 0.000 0.221 276 D C -0.325 176.020 176.300 0.076 0.000 1.143 276 D CA 0.009 54.051 54.000 0.070 0.000 1.010 276 D CB -0.580 40.244 40.800 0.041 0.000 1.068 276 D HN 0.374 nan 8.370 nan 0.000 0.511 277 c N 1.354 120.002 118.600 0.080 0.000 2.719 277 c HA 0.712 5.283 4.570 0.000 0.000 0.327 277 c C 0.001 174.123 174.090 0.053 0.000 1.238 277 c CA -1.215 55.150 56.329 0.059 0.000 1.727 277 c CB 0.827 43.372 42.510 0.059 0.000 2.256 277 c HN 0.420 nan 8.230 nan 0.000 0.489 278 N N -0.298 118.426 118.700 0.041 0.000 2.314 278 N HA 0.759 5.499 4.740 0.000 0.000 0.304 278 N C -0.940 174.592 175.510 0.036 0.000 1.073 278 N CA 0.252 53.325 53.050 0.039 0.000 0.822 278 N CB 2.015 40.519 38.487 0.028 0.000 1.280 278 N HN 1.024 nan 8.380 nan 0.000 0.489 279 T N -0.017 114.561 114.554 0.040 0.000 2.883 279 T HA 0.268 4.619 4.350 0.000 0.000 0.301 279 T C 0.209 174.922 174.700 0.021 0.000 1.158 279 T CA -0.603 61.514 62.100 0.028 0.000 1.007 279 T CB 1.013 69.899 68.868 0.029 0.000 1.186 279 T HN 0.623 nan 8.240 nan 0.000 0.499 280 K N 0.817 121.223 120.400 0.010 0.000 2.379 280 K HA 0.274 4.595 4.320 0.000 0.000 0.194 280 K C 0.135 176.727 176.600 -0.013 0.000 1.031 280 K CA -0.087 56.200 56.287 0.001 0.000 1.037 280 K CB 0.160 32.660 32.500 -0.001 0.000 0.824 280 K HN 0.385 nan 8.250 nan 0.000 0.516 281 c N 1.763 120.351 118.600 -0.019 0.000 2.516 281 c HA 0.436 5.006 4.570 0.000 0.000 0.338 281 c C -1.745 172.305 174.090 -0.066 0.000 1.132 281 c CA -0.575 55.729 56.329 -0.042 0.000 1.310 281 c CB 1.161 43.659 42.510 -0.021 0.000 1.898 281 c HN 0.558 nan 8.230 nan 0.000 0.452 282 Q N 3.228 122.943 119.800 -0.141 0.000 2.340 282 Q HA 0.728 5.068 4.340 0.000 0.000 0.268 282 Q C -0.066 175.776 176.000 -0.265 0.000 1.031 282 Q CA 0.048 55.724 55.803 -0.213 0.000 0.804 282 Q CB 1.947 30.456 28.738 -0.381 0.000 1.286 282 Q HN 0.919 nan 8.270 nan 0.000 0.448 283 T N 0.348 114.756 114.554 -0.243 0.000 2.940 283 T HA 0.621 4.971 4.350 0.000 0.000 0.288 283 T C -2.057 172.402 174.700 -0.402 0.000 1.045 283 T CA -2.140 59.752 62.100 -0.346 0.000 1.018 283 T CB 1.388 70.079 68.868 -0.296 0.000 1.151 283 T HN 0.417 nan 8.240 nan 0.000 0.529 284 P HA 0.023 nan 4.420 nan 0.000 0.226 284 P C 1.024 178.184 177.300 -0.233 0.000 1.153 284 P CA 0.839 63.669 63.100 -0.450 0.000 0.777 284 P CB -0.031 31.300 31.700 -0.614 0.000 0.794 285 H N -1.299 117.585 119.070 -0.311 0.000 2.512 285 H HA 0.349 4.905 4.556 0.000 0.000 0.279 285 H C 1.441 176.539 175.328 -0.383 0.000 0.999 285 H CA 1.094 56.943 56.048 -0.332 0.000 1.283 285 H CB -0.139 29.313 29.762 -0.516 0.000 1.421 285 H HN 0.103 nan 8.280 nan 0.000 0.554 286 G N -1.265 107.421 108.800 -0.190 0.000 2.356 286 G HA2 0.397 4.357 3.960 0.000 0.000 0.300 286 G HA3 0.397 4.357 3.960 0.000 0.000 0.300 286 G C -1.454 173.439 174.900 -0.012 0.000 1.331 286 G CA -0.428 44.653 45.100 -0.032 0.000 0.905 286 G HN 0.389 nan 8.290 nan 0.000 0.587 287 A N -0.460 122.400 122.820 0.067 0.000 2.310 287 A HA 0.806 5.127 4.320 0.000 0.000 0.299 287 A C 0.045 177.677 177.584 0.080 0.000 1.147 287 A CA -0.383 51.679 52.037 0.043 0.000 0.818 287 A CB 0.382 19.409 19.000 0.045 0.000 1.096 287 A HN 0.836 nan 8.150 nan 0.000 0.495 288 I N 1.786 122.386 120.570 0.050 0.000 2.377 288 I HA 0.236 4.406 4.170 0.000 0.000 0.293 288 I C -0.334 175.805 176.117 0.037 0.000 0.987 288 I CA -0.440 60.897 61.300 0.061 0.000 1.185 288 I CB 1.819 39.854 38.000 0.058 0.000 1.341 288 I HN 0.648 nan 8.210 nan 0.000 0.455 289 N N 3.879 122.600 118.700 0.036 0.000 2.696 289 N HA 0.447 5.187 4.740 0.000 0.000 0.246 289 N C -1.306 174.216 175.510 0.020 0.000 1.057 289 N CA -0.045 53.019 53.050 0.023 0.000 0.867 289 N CB 1.089 39.587 38.487 0.019 0.000 1.141 289 N HN 0.565 nan 8.380 nan 0.000 0.517 290 S N 0.532 116.241 115.700 0.016 0.000 2.552 290 S HA 0.463 4.933 4.470 0.000 0.000 0.272 290 S C -0.549 174.052 174.600 0.002 0.000 1.150 290 S CA -0.509 57.699 58.200 0.014 0.000 0.849 290 S CB 0.827 64.043 63.200 0.026 0.000 1.113 290 S HN 0.183 nan 8.310 nan 0.000 0.458 291 S N 1.861 117.559 115.700 -0.003 0.000 2.730 291 S HA 0.382 4.852 4.470 0.000 0.000 0.244 291 S C 0.143 174.726 174.600 -0.028 0.000 1.022 291 S CA -0.403 57.787 58.200 -0.016 0.000 1.014 291 S CB -0.124 63.068 63.200 -0.013 0.000 0.963 291 S HN 0.561 nan 8.310 nan 0.000 0.540 292 L N 2.887 124.099 121.223 -0.018 0.000 2.452 292 L HA 0.211 4.552 4.340 0.000 0.000 0.267 292 L C -1.169 175.645 176.870 -0.093 0.000 1.188 292 L CA -1.295 53.529 54.840 -0.027 0.000 0.821 292 L CB 0.199 42.271 42.059 0.022 0.000 1.102 292 L HN -0.005 nan 8.230 nan 0.000 0.470 293 P HA 0.026 nan 4.420 nan 0.000 0.235 293 P C -0.173 176.709 177.300 -0.696 0.000 1.177 293 P CA 0.932 63.753 63.100 -0.465 0.000 0.785 293 P CB 0.334 31.634 31.700 -0.667 0.000 0.885 294 F N 0.183 120.136 119.950 0.005 0.000 2.593 294 F HA 0.501 5.028 4.527 0.000 0.000 0.320 294 F C 0.213 176.022 175.800 0.014 0.000 1.060 294 F CA -0.992 57.008 58.000 0.000 0.000 0.940 294 F CB 1.869 40.855 39.000 -0.023 0.000 1.268 294 F HN -0.277 nan 8.300 nan 0.000 0.475 295 Q N 0.095 120.040 119.800 0.241 0.000 2.418 295 Q HA 0.414 4.754 4.340 0.000 0.000 0.282 295 Q C -1.271 174.814 176.000 0.141 0.000 1.044 295 Q CA -0.991 54.919 55.803 0.178 0.000 0.813 295 Q CB 1.665 30.512 28.738 0.181 0.000 1.428 295 Q HN 0.500 nan 8.270 nan 0.000 0.402 296 N N 0.956 119.737 118.700 0.135 0.000 2.351 296 N HA 0.233 4.973 4.740 0.000 0.000 0.254 296 N C -0.282 175.434 175.510 0.343 0.000 1.241 296 N CA -0.179 52.935 53.050 0.106 0.000 0.883 296 N CB 0.083 38.560 38.487 -0.016 0.000 1.202 296 N HN 0.722 nan 8.380 nan 0.000 0.512 297 I N -0.754 120.035 120.570 0.365 0.000 2.339 297 I HA 0.039 4.210 4.170 0.000 0.000 0.245 297 I C 0.362 176.624 176.117 0.242 0.000 1.096 297 I CA 0.869 62.359 61.300 0.317 0.000 1.408 297 I CB -0.035 38.123 38.000 0.262 0.000 1.092 297 I HN 0.281 nan 8.210 nan 0.000 0.423 298 H N -0.576 118.475 119.070 -0.032 0.000 3.114 298 H HA 0.136 4.693 4.556 0.000 0.000 0.325 298 H C -2.328 172.531 175.328 -0.782 0.000 1.206 298 H CA -0.920 54.844 56.048 -0.474 0.000 1.316 298 H CB 2.383 31.868 29.762 -0.461 0.000 1.981 298 H HN -0.270 nan 8.280 nan 0.000 0.527 299 P HA -0.007 nan 4.420 nan 0.000 0.231 299 P C 0.236 177.445 177.300 -0.152 0.000 1.168 299 P CA 0.259 62.981 63.100 -0.631 0.000 0.779 299 P CB 0.895 32.247 31.700 -0.580 0.000 0.844 300 V N 1.757 121.726 119.914 0.091 0.000 2.432 300 V HA 0.319 4.440 4.120 0.000 0.000 0.275 300 V C 0.574 176.558 176.094 -0.183 0.000 1.043 300 V CA 0.172 62.426 62.300 -0.077 0.000 0.925 300 V CB 0.808 32.533 31.823 -0.163 0.000 0.985 300 V HN 0.228 nan 8.190 nan 0.000 0.466 301 T N 3.577 118.041 114.554 -0.151 0.000 2.933 301 T HA 0.702 5.052 4.350 0.000 0.000 0.305 301 T C -1.059 173.545 174.700 -0.160 0.000 1.092 301 T CA -0.711 61.297 62.100 -0.154 0.000 1.008 301 T CB 1.777 70.597 68.868 -0.080 0.000 1.102 301 T HN 0.255 nan 8.240 nan 0.000 0.469 302 I N 2.384 122.828 120.570 -0.210 0.000 2.406 302 I HA 0.724 4.894 4.170 0.000 0.000 0.290 302 I C 1.117 177.156 176.117 -0.131 0.000 0.999 302 I CA 0.122 61.307 61.300 -0.192 0.000 1.124 302 I CB 0.610 38.405 38.000 -0.342 0.000 1.289 302 I HN 1.299 nan 8.210 nan 0.000 0.441 303 G N 7.000 115.758 108.800 -0.070 0.000 2.545 303 G HA2 -0.114 3.846 3.960 0.000 0.000 0.211 303 G HA3 -0.114 3.846 3.960 0.000 0.000 0.211 303 G C -0.747 174.134 174.900 -0.032 0.000 1.167 303 G CA -0.653 44.423 45.100 -0.041 0.000 1.151 303 G HN 0.571 nan 8.290 nan 0.000 0.581 304 E N -0.281 119.903 120.200 -0.027 0.000 2.255 304 E HA 0.574 4.924 4.350 0.000 0.000 0.256 304 E C -0.971 175.617 176.600 -0.020 0.000 0.887 304 E CA -0.547 55.840 56.400 -0.021 0.000 0.782 304 E CB 1.752 31.442 29.700 -0.018 0.000 1.214 304 E HN 0.656 nan 8.360 nan 0.000 0.417 305 c N 2.817 121.407 118.600 -0.017 0.000 2.889 305 c HA 0.591 5.161 4.570 0.000 0.000 0.307 305 c C -2.171 171.915 174.090 -0.006 0.000 1.251 305 c CA -1.600 54.725 56.329 -0.007 0.000 1.593 305 c CB 1.218 43.726 42.510 -0.003 0.000 2.104 305 c HN 0.632 nan 8.230 nan 0.000 0.476 306 P HA 0.217 nan 4.420 nan 0.000 0.270 306 P C -0.940 176.388 177.300 0.047 0.000 1.223 306 P CA -0.305 62.789 63.100 -0.010 0.000 0.785 306 P CB 0.443 32.153 31.700 0.017 0.000 0.923 307 K N 1.554 121.975 120.400 0.034 0.000 2.379 307 K HA 0.083 4.404 4.320 0.000 0.000 0.284 307 K C -0.929 175.829 176.600 0.263 0.000 1.044 307 K CA -0.173 56.200 56.287 0.144 0.000 0.974 307 K CB -0.593 31.988 32.500 0.135 0.000 0.962 307 K HN 0.314 nan 8.250 nan 0.000 0.474 308 Y N 5.335 125.704 120.300 0.115 0.000 2.465 308 Y HA 0.314 4.864 4.550 0.000 0.000 0.331 308 Y C -0.327 175.626 175.900 0.088 0.000 1.102 308 Y CA 0.028 58.184 58.100 0.092 0.000 1.358 308 Y CB 0.339 38.826 38.460 0.045 0.000 1.213 308 Y HN 0.351 nan 8.280 nan 0.000 0.525 309 V N 4.287 123.815 119.914 -0.642 0.000 3.130 309 V HA 0.565 4.686 4.120 0.000 0.000 0.310 309 V C 0.255 175.889 176.094 -0.766 0.000 1.158 309 V CA -1.273 60.690 62.300 -0.562 0.000 1.029 309 V CB 2.254 33.857 31.823 -0.366 0.000 1.057 309 V HN 0.761 nan 8.190 nan 0.000 0.436 310 R N 0.202 120.432 120.500 -0.449 0.000 2.299 310 R HA 0.210 4.550 4.340 0.000 0.000 0.197 310 R C 0.725 176.903 176.300 -0.203 0.000 0.971 310 R CA 0.306 56.229 56.100 -0.295 0.000 1.030 310 R CB 0.076 30.287 30.300 -0.149 0.000 0.932 310 R HN 0.769 nan 8.270 nan 0.000 0.477 311 S N 0.688 116.255 115.700 -0.222 0.000 2.558 311 S HA -0.037 4.433 4.470 0.000 0.000 0.288 311 S C 1.371 175.904 174.600 -0.112 0.000 1.318 311 S CA 0.322 58.423 58.200 -0.165 0.000 1.056 311 S CB 1.237 64.309 63.200 -0.213 0.000 0.853 311 S HN 0.391 nan 8.310 nan 0.000 0.505 312 T N -1.112 113.397 114.554 -0.075 0.000 3.022 312 T HA 0.284 4.634 4.350 0.000 0.000 0.250 312 T C 0.223 174.902 174.700 -0.035 0.000 1.060 312 T CA -0.088 61.986 62.100 -0.042 0.000 1.013 312 T CB 0.010 68.861 68.868 -0.029 0.000 0.982 312 T HN 0.516 nan 8.240 nan 0.000 0.508 313 K N 0.696 121.067 120.400 -0.050 0.000 2.553 313 K HA 0.595 4.915 4.320 0.000 0.000 0.250 313 K C -2.123 174.445 176.600 -0.054 0.000 0.953 313 K CA -0.841 55.424 56.287 -0.037 0.000 0.800 313 K CB 1.637 34.120 32.500 -0.028 0.000 1.243 313 K HN 0.154 nan 8.250 nan 0.000 0.435 314 L N 4.659 125.861 121.223 -0.035 0.000 2.534 314 L HA 0.416 4.756 4.340 0.000 0.000 0.259 314 L C -0.758 176.117 176.870 0.009 0.000 1.108 314 L CA -0.482 54.337 54.840 -0.036 0.000 0.905 314 L CB 1.559 43.574 42.059 -0.074 0.000 1.138 314 L HN 0.484 nan 8.230 nan 0.000 0.475 315 R N 3.015 123.518 120.500 0.006 0.000 2.387 315 R HA 0.632 4.973 4.340 0.000 0.000 0.314 315 R C -0.902 175.411 176.300 0.022 0.000 0.958 315 R CA -0.520 55.592 56.100 0.020 0.000 0.846 315 R CB 1.734 32.042 30.300 0.014 0.000 1.147 315 R HN 0.458 nan 8.270 nan 0.000 0.447 316 M N 4.035 123.655 119.600 0.034 0.000 2.180 316 M HA 0.418 4.898 4.480 0.000 0.000 0.350 316 M C -0.620 175.702 176.300 0.036 0.000 1.125 316 M CA -0.451 54.869 55.300 0.034 0.000 1.031 316 M CB 1.559 34.186 32.600 0.046 0.000 1.623 316 M HN 0.802 nan 8.290 nan 0.000 0.451 317 A N 3.195 126.034 122.820 0.031 0.000 2.462 317 A HA 0.388 4.709 4.320 0.000 0.000 0.243 317 A C 0.831 178.442 177.584 0.045 0.000 1.076 317 A CA 0.245 52.305 52.037 0.039 0.000 0.773 317 A CB 0.011 19.029 19.000 0.030 0.000 1.010 317 A HN 0.987 nan 8.150 nan 0.000 0.493 318 T N 0.337 114.931 114.554 0.067 0.000 3.058 318 T HA 0.377 4.727 4.350 0.000 0.000 0.247 318 T C 1.158 175.900 174.700 0.070 0.000 0.987 318 T CA 0.672 62.806 62.100 0.058 0.000 1.062 318 T CB -0.555 68.347 68.868 0.057 0.000 1.048 318 T HN 0.992 nan 8.240 nan 0.000 0.468 319 G N 2.099 110.983 108.800 0.141 0.000 2.509 319 G HA2 0.635 4.595 3.960 0.000 0.000 0.269 319 G HA3 0.635 4.595 3.960 0.000 0.000 0.269 319 G C -0.401 174.571 174.900 0.119 0.000 1.416 319 G CA -0.698 44.518 45.100 0.193 0.000 1.052 319 G HN 0.734 nan 8.290 nan 0.000 0.542 320 L N -2.985 118.317 121.223 0.132 0.000 2.271 320 L HA 0.732 5.072 4.340 0.000 0.000 0.265 320 L C 0.586 177.486 176.870 0.049 0.000 1.013 320 L CA -1.351 53.525 54.840 0.059 0.000 0.820 320 L CB 1.370 43.449 42.059 0.035 0.000 1.352 320 L HN 0.457 nan 8.230 nan 0.000 0.443 321 R N 1.465 121.968 120.500 0.004 0.000 2.502 321 R HA -0.011 4.330 4.340 0.000 0.000 0.292 321 R C -0.556 175.775 176.300 0.050 0.000 0.998 321 R CA 0.064 56.169 56.100 0.009 0.000 1.056 321 R CB 0.020 30.308 30.300 -0.021 0.000 0.939 321 R HN 0.757 nan 8.270 nan 0.000 0.411 322 N N 5.088 123.812 118.700 0.040 0.000 2.420 322 N HA 0.148 4.888 4.740 0.000 0.000 0.249 322 N C -0.912 174.621 175.510 0.039 0.000 1.033 322 N CA -0.266 52.807 53.050 0.037 0.000 0.944 322 N CB 0.533 39.015 38.487 -0.008 0.000 1.113 322 N HN 0.542 nan 8.380 nan 0.000 0.502 323 I N 5.626 126.238 120.570 0.070 0.000 2.833 323 I HA 0.249 4.420 4.170 0.000 0.000 0.286 323 I C -1.392 174.725 176.117 0.000 0.000 1.287 323 I CA -1.260 60.074 61.300 0.056 0.000 1.046 323 I CB 1.461 39.535 38.000 0.124 0.000 1.612 323 I HN 0.403 nan 8.210 nan 0.000 0.585 324 P HA -0.023 nan 4.420 nan 0.000 0.223 324 P C 0.270 177.540 177.300 -0.050 0.000 1.151 324 P CA 0.909 63.973 63.100 -0.061 0.000 0.787 324 P CB 0.289 31.951 31.700 -0.062 0.000 0.788 325 S N -1.343 114.338 115.700 -0.032 0.000 2.546 325 S HA 0.596 5.067 4.470 0.000 0.000 0.274 325 S C -0.227 174.364 174.600 -0.016 0.000 1.121 325 S CA -0.956 57.227 58.200 -0.028 0.000 0.887 325 S CB 1.332 64.517 63.200 -0.024 0.000 1.094 325 S HN -0.138 nan 8.310 nan 0.000 0.474 326 I N 0.000 120.560 120.570 -0.016 0.000 2.984 326 I HA 0.000 4.170 4.170 0.000 0.000 0.288 326 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 326 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 326 I HN 0.000 nan 8.210 nan 0.000 0.494