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 1w61_1_A DATA FIRST_RESID 42 DATA SEQUENCE FKKSFTCIDM HTEGEAARIV TSGLPHIPGS NMAEKKAYLQ ENMDYLRRGI DATA SEQUENCE MLEPRGHDDM FGAFLFDPIE EGADLGIVFM DTGGYLNMCG HNSIAAVTAA DATA SEQUENCE VETGIVSVPA KATNVPVVLD TPAGLVRGTA HLQSGTESEV SNASIINVPS DATA SEQUENCE FLYQQDVVVV LPKPYGEVRV DIAFGGNFFA IVPAEQLGID ISVQNLSRLQ DATA SEQUENCE EAGELLRTEI NRSVKVQHPQ LPHINTVDCV EIYGPPTNPE ANYKNVVIFG DATA SEQUENCE NRQADRSPCG TGTSAKMATL YAKGQLRIGE TFVYESILGS LFQGRVLGEE DATA SEQUENCE RIPGVKVPVT KDAEEGMLVV TAEITGKAFI MGFNTMLFDP TDPFKNGFTL DATA SEQUENCE KQY 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 42 F HA 0.000 nan 4.527 nan 0.000 0.279 42 F C 0.000 175.819 175.800 0.031 0.000 0.967 42 F CA 0.000 58.018 58.000 0.030 0.000 1.383 42 F CB 0.000 nan 39.000 nan 0.000 1.145 43 K N 1.151 121.581 120.400 0.049 0.000 1.964 43 K HA 0.098 4.399 4.320 -0.031 0.000 0.218 43 K C 1.090 177.726 176.600 0.060 0.000 1.043 43 K CA 1.832 58.150 56.287 0.052 0.000 0.966 43 K CB -0.602 nan 32.500 nan 0.000 0.739 43 K HN 0.675 nan 8.250 nan 0.000 0.443 44 K N 1.787 122.262 120.400 0.125 0.000 2.292 44 K HA 0.284 4.585 4.320 -0.031 0.000 0.270 44 K C -1.067 175.676 176.600 0.238 0.000 1.062 44 K CA -0.014 56.367 56.287 0.156 0.000 0.916 44 K CB 0.697 33.349 32.500 0.253 0.000 1.166 44 K HN 0.599 nan 8.250 nan 0.000 0.458 45 S N 2.729 118.463 115.700 0.057 0.000 2.599 45 S HA 0.662 5.113 4.470 -0.031 0.000 0.287 45 S C -0.872 173.628 174.600 -0.167 0.000 1.105 45 S CA -0.853 57.414 58.200 0.112 0.000 0.899 45 S CB 0.978 64.224 63.200 0.078 0.000 1.100 45 S HN 0.316 nan 8.310 nan 0.000 0.482 46 F N 0.753 120.837 119.950 0.222 0.000 2.565 46 F HA 0.584 5.091 4.527 -0.033 0.000 0.313 46 F C 0.528 176.407 175.800 0.133 0.000 1.091 46 F CA -0.459 57.646 58.000 0.176 0.000 0.915 46 F CB 2.615 41.749 39.000 0.224 0.000 1.208 46 F HN 0.808 nan 8.300 nan 0.000 0.453 47 T N -0.810 113.895 114.554 0.251 0.000 2.837 47 T HA 0.699 5.030 4.350 -0.031 0.000 0.285 47 T C -0.718 174.098 174.700 0.193 0.000 0.984 47 T CA -0.585 61.627 62.100 0.186 0.000 1.049 47 T CB 0.896 69.838 68.868 0.125 0.000 0.947 47 T HN 0.612 nan 8.240 nan 0.000 0.472 48 C N 3.506 122.908 119.300 0.171 0.000 2.547 48 C HA 0.562 5.003 4.460 -0.031 0.000 0.313 48 C C 0.151 175.228 174.990 0.144 0.000 1.191 48 C CA -1.099 57.996 59.018 0.128 0.000 1.474 48 C CB 0.548 28.342 27.740 0.090 0.000 2.081 48 C HN 0.936 nan 8.230 nan 0.000 0.476 49 I N 2.797 123.432 120.570 0.110 0.000 2.291 49 I HA 0.183 4.335 4.170 -0.031 0.000 0.290 49 I C -0.472 175.633 176.117 -0.020 0.000 1.050 49 I CA 0.310 61.635 61.300 0.042 0.000 1.245 49 I CB 0.285 38.332 38.000 0.078 0.000 1.405 49 I HN 0.549 nan 8.210 nan 0.000 0.478 50 D N 8.284 128.644 120.400 -0.066 0.000 2.316 50 D HA 0.470 5.091 4.640 -0.031 0.000 0.245 50 D C -0.136 176.151 176.300 -0.022 0.000 1.171 50 D CA 0.243 54.233 54.000 -0.017 0.000 0.856 50 D CB 1.155 41.954 40.800 -0.003 0.000 1.090 50 D HN 0.364 nan 8.370 nan 0.000 0.476 51 M N 1.496 121.123 119.600 0.045 0.000 2.761 51 M HA 0.431 4.892 4.480 -0.031 0.000 0.305 51 M C -0.522 175.886 176.300 0.180 0.000 1.235 51 M CA -0.978 54.361 55.300 0.065 0.000 0.850 51 M CB 2.395 35.014 32.600 0.031 0.000 1.744 51 M HN 0.413 nan 8.290 nan 0.000 0.480 52 H N -2.023 117.131 119.070 0.139 0.000 2.895 52 H HA 0.631 5.168 4.556 -0.031 0.000 0.373 52 H C -1.647 173.805 175.328 0.208 0.000 1.174 52 H CA -0.837 55.309 56.048 0.162 0.000 1.144 52 H CB 1.380 31.209 29.762 0.113 0.000 1.793 52 H HN 0.442 nan 8.280 nan 0.000 0.551 53 T N 3.063 117.766 114.554 0.248 0.000 2.947 53 T HA 0.195 4.526 4.350 -0.031 0.000 0.337 53 T C -0.453 174.413 174.700 0.277 0.000 1.139 53 T CA -0.675 61.567 62.100 0.237 0.000 0.992 53 T CB -0.112 68.964 68.868 0.347 0.000 1.043 53 T HN 0.856 nan 8.240 nan 0.000 0.498 54 E N 1.843 122.246 120.200 0.339 0.000 2.389 54 E HA -0.272 4.059 4.350 -0.031 0.000 0.243 54 E C 1.126 177.836 176.600 0.184 0.000 1.154 54 E CA 0.607 57.168 56.400 0.268 0.000 0.723 54 E CB -1.584 28.189 29.700 0.122 0.000 1.261 54 E HN 1.166 nan 8.360 nan 0.000 0.390 55 G N -0.007 109.002 108.800 0.347 0.000 2.232 55 G HA2 -0.323 3.618 3.960 -0.031 0.000 0.226 55 G HA3 -0.323 3.618 3.960 -0.031 0.000 0.226 55 G C 0.033 174.937 174.900 0.006 0.000 0.996 55 G CA 0.199 45.305 45.100 0.009 0.000 0.626 55 G HN 0.315 nan 8.290 nan 0.000 0.509 56 E N 1.372 121.588 120.200 0.028 0.000 2.200 56 E HA 0.709 5.040 4.350 -0.031 0.000 0.283 56 E C 0.615 177.250 176.600 0.058 0.000 1.015 56 E CA 0.352 56.690 56.400 -0.103 0.000 0.819 56 E CB 0.906 30.319 29.700 -0.478 0.000 1.081 56 E HN 0.931 nan 8.360 nan 0.000 0.397 57 A N 3.488 126.383 122.820 0.125 0.000 2.445 57 A HA 0.572 4.873 4.320 -0.031 0.000 0.242 57 A C -0.194 177.625 177.584 0.391 0.000 1.075 57 A CA 0.254 52.435 52.037 0.239 0.000 0.777 57 A CB 0.409 19.524 19.000 0.192 0.000 1.013 57 A HN 0.749 nan 8.150 nan 0.000 0.493 58 A N 2.476 125.493 122.820 0.327 0.000 2.855 58 A HA 0.517 4.818 4.320 -0.031 0.000 0.313 58 A C -0.032 177.655 177.584 0.173 0.000 1.173 58 A CA -0.537 51.692 52.037 0.319 0.000 0.753 58 A CB 0.216 19.353 19.000 0.229 0.000 1.200 58 A HN 0.890 nan 8.150 nan 0.000 0.442 59 R N 2.931 123.508 120.500 0.129 0.000 2.272 59 R HA 0.438 4.760 4.340 -0.031 0.000 0.334 59 R C -1.034 175.255 176.300 -0.019 0.000 1.117 59 R CA -0.123 55.996 56.100 0.031 0.000 0.966 59 R CB -0.086 30.202 30.300 -0.020 0.000 1.049 59 R HN 0.614 nan 8.270 nan 0.000 0.477 60 I N 5.713 126.284 120.570 0.002 0.000 2.291 60 I HA 0.124 4.275 4.170 -0.031 0.000 0.290 60 I C -0.241 175.866 176.117 -0.017 0.000 1.050 60 I CA -0.806 60.484 61.300 -0.015 0.000 1.245 60 I CB 1.617 39.629 38.000 0.021 0.000 1.405 60 I HN 0.309 nan 8.210 nan 0.000 0.478 61 V N 6.132 126.000 119.914 -0.076 0.000 2.405 61 V HA 0.047 4.148 4.120 -0.031 0.000 0.264 61 V C 1.319 177.449 176.094 0.061 0.000 1.048 61 V CA 0.126 62.432 62.300 0.010 0.000 0.966 61 V CB 0.840 32.639 31.823 -0.041 0.000 1.015 61 V HN 0.911 nan 8.190 nan 0.000 0.477 62 T N 0.072 114.682 114.554 0.093 0.000 3.015 62 T HA 0.176 4.507 4.350 -0.031 0.000 0.250 62 T C 0.654 175.391 174.700 0.063 0.000 1.057 62 T CA 0.481 62.619 62.100 0.062 0.000 1.066 62 T CB 0.303 69.216 68.868 0.074 0.000 0.959 62 T HN 0.764 nan 8.240 nan 0.000 0.488 63 S N -1.448 114.321 115.700 0.115 0.000 2.550 63 S HA 0.665 5.116 4.470 -0.031 0.000 0.270 63 S C 0.404 175.068 174.600 0.105 0.000 1.145 63 S CA 0.001 58.247 58.200 0.077 0.000 0.852 63 S CB 1.445 64.664 63.200 0.032 0.000 1.119 63 S HN 1.082 nan 8.310 nan 0.000 0.465 64 G N 0.674 109.452 108.800 -0.036 0.000 2.624 64 G HA2 -0.060 3.881 3.960 -0.031 0.000 0.190 64 G HA3 -0.060 3.881 3.960 -0.031 0.000 0.190 64 G C -0.224 174.512 174.900 -0.274 0.000 1.008 64 G CA -0.283 44.581 45.100 -0.394 0.000 0.731 64 G HN 0.850 nan 8.290 nan 0.000 0.478 65 L N 3.315 124.578 121.223 0.067 0.000 2.439 65 L HA 0.385 4.707 4.340 -0.031 0.000 0.269 65 L C -0.528 176.344 176.870 0.004 0.000 1.179 65 L CA -1.463 53.417 54.840 0.067 0.000 0.828 65 L CB 0.309 42.347 42.059 -0.035 0.000 1.106 65 L HN 0.180 nan 8.230 nan 0.000 0.467 66 P HA 0.020 nan 4.420 nan 0.000 0.286 66 P C -0.519 176.809 177.300 0.047 0.000 1.293 66 P CA -0.485 62.633 63.100 0.031 0.000 0.770 66 P CB 0.278 32.001 31.700 0.038 0.000 1.206 67 H N 0.477 119.528 119.070 -0.032 0.000 3.034 67 H HA 0.035 4.571 4.556 -0.033 0.000 0.324 67 H C -0.562 174.681 175.328 -0.142 0.000 1.015 67 H CA 0.126 56.137 56.048 -0.061 0.000 1.429 67 H CB 0.269 29.982 29.762 -0.081 0.000 1.429 67 H HN 0.091 nan 8.280 nan 0.000 0.585 68 I N 8.577 128.705 120.570 -0.737 0.000 2.354 68 I HA 0.202 4.353 4.170 -0.031 0.000 0.286 68 I C -2.148 173.294 176.117 -1.125 0.000 1.007 68 I CA -2.719 58.100 61.300 -0.801 0.000 1.167 68 I CB 0.769 38.514 38.000 -0.425 0.000 1.320 68 I HN 0.471 nan 8.210 nan 0.000 0.458 69 P HA 0.356 nan 4.420 nan 0.000 0.267 69 P C 0.043 177.064 177.300 -0.465 0.000 1.200 69 P CA 0.174 62.880 63.100 -0.656 0.000 0.772 69 P CB 0.701 32.100 31.700 -0.501 0.000 0.855 70 G N 0.230 108.865 108.800 -0.275 0.000 2.282 70 G HA2 0.218 4.159 3.960 -0.031 0.000 0.274 70 G HA3 0.218 4.159 3.960 -0.031 0.000 0.274 70 G C 0.248 175.046 174.900 -0.169 0.000 1.718 70 G CA -0.000 44.977 45.100 -0.205 0.000 0.927 70 G HN 0.426 nan 8.290 nan 0.000 0.733 71 S N -0.254 115.375 115.700 -0.119 0.000 2.575 71 S HA 0.285 4.736 4.470 -0.031 0.000 0.215 71 S C 0.755 175.294 174.600 -0.102 0.000 0.966 71 S CA 1.024 59.169 58.200 -0.091 0.000 0.911 71 S CB -0.291 62.872 63.200 -0.060 0.000 0.780 71 S HN 1.674 nan 8.310 nan 0.000 0.514 72 N N -1.204 117.413 118.700 -0.138 0.000 3.039 72 N HA 0.423 5.144 4.740 -0.031 0.000 0.257 72 N C 0.065 175.457 175.510 -0.197 0.000 1.497 72 N CA -0.927 52.040 53.050 -0.139 0.000 0.861 72 N CB -0.006 38.420 38.487 -0.102 0.000 1.479 72 N HN -0.141 nan 8.380 nan 0.000 0.547 73 M N 0.169 119.664 119.600 -0.175 0.000 2.175 73 M HA 0.254 4.715 4.480 -0.031 0.000 0.264 73 M C 1.765 177.942 176.300 -0.205 0.000 1.063 73 M CA 1.746 56.922 55.300 -0.207 0.000 1.119 73 M CB -1.377 31.155 32.600 -0.114 0.000 1.377 73 M HN 0.837 nan 8.290 nan 0.000 0.415 74 A N -0.519 122.173 122.820 -0.212 0.000 1.908 74 A HA -0.212 4.089 4.320 -0.031 0.000 0.218 74 A C 2.081 179.497 177.584 -0.279 0.000 1.181 74 A CA 1.983 53.827 52.037 -0.322 0.000 0.627 74 A CB -0.746 17.856 19.000 -0.662 0.000 0.818 74 A HN 0.614 nan 8.150 nan 0.000 0.445 75 E N -0.320 119.739 120.200 -0.236 0.000 2.107 75 E HA -0.143 4.189 4.350 -0.031 0.000 0.191 75 E C 2.017 178.509 176.600 -0.179 0.000 0.982 75 E CA 1.081 57.373 56.400 -0.179 0.000 0.809 75 E CB -0.114 29.498 29.700 -0.146 0.000 0.756 75 E HN 0.579 nan 8.360 nan 0.000 0.459 76 K N 1.067 121.307 120.400 -0.267 0.000 2.097 76 K HA -0.132 4.169 4.320 -0.031 0.000 0.205 76 K C 2.184 178.636 176.600 -0.247 0.000 1.050 76 K CA 0.768 56.847 56.287 -0.345 0.000 0.938 76 K CB -0.085 32.016 32.500 -0.666 0.000 0.718 76 K HN -0.028 nan 8.250 nan 0.000 0.442 77 K N 1.320 121.586 120.400 -0.223 0.000 2.009 77 K HA -0.181 4.121 4.320 -0.031 0.000 0.210 77 K C 2.174 178.577 176.600 -0.328 0.000 1.049 77 K CA 1.518 57.669 56.287 -0.227 0.000 0.929 77 K CB -0.165 32.258 32.500 -0.129 0.000 0.714 77 K HN 0.102 nan 8.250 nan 0.000 0.440 78 A N 0.393 123.081 122.820 -0.221 0.000 1.908 78 A HA -0.211 4.090 4.320 -0.031 0.000 0.218 78 A C 2.086 179.567 177.584 -0.172 0.000 1.181 78 A CA 1.542 53.467 52.037 -0.186 0.000 0.627 78 A CB -0.966 17.961 19.000 -0.121 0.000 0.818 78 A HN 0.597 nan 8.150 nan 0.000 0.445 79 Y N 0.385 120.551 120.300 -0.224 0.000 2.097 79 Y HA -0.231 4.300 4.550 -0.031 0.000 0.282 79 Y C 2.096 177.875 175.900 -0.201 0.000 1.152 79 Y CA 2.108 60.094 58.100 -0.190 0.000 1.136 79 Y CB -0.291 38.049 38.460 -0.200 0.000 0.975 79 Y HN 0.244 nan 8.280 nan 0.000 0.498 80 L N -0.075 121.109 121.223 -0.066 0.000 2.012 80 L HA -0.313 4.008 4.340 -0.031 0.000 0.210 80 L C 2.663 179.395 176.870 -0.230 0.000 1.073 80 L CA 2.066 56.817 54.840 -0.147 0.000 0.748 80 L CB -0.739 41.214 42.059 -0.177 0.000 0.891 80 L HN 0.316 nan 8.230 nan 0.000 0.431 81 Q N 0.063 119.595 119.800 -0.447 0.000 2.084 81 Q HA -0.239 4.082 4.340 -0.031 0.000 0.202 81 Q C 2.025 177.956 176.000 -0.116 0.000 0.978 81 Q CA 1.789 57.424 55.803 -0.280 0.000 0.844 81 Q CB 0.100 28.616 28.738 -0.370 0.000 0.898 81 Q HN 0.511 nan 8.270 nan 0.000 0.426 82 E N -0.724 119.361 120.200 -0.192 0.000 2.170 82 E HA -0.044 4.287 4.350 -0.031 0.000 0.191 82 E C 1.289 177.774 176.600 -0.191 0.000 0.981 82 E CA 0.758 57.056 56.400 -0.171 0.000 0.830 82 E CB 0.314 29.892 29.700 -0.203 0.000 0.775 82 E HN 0.390 nan 8.360 nan 0.000 0.470 83 N N -0.812 117.711 118.700 -0.294 0.000 2.382 83 N HA 0.156 4.878 4.740 -0.031 0.000 0.200 83 N C 0.446 175.920 175.510 -0.061 0.000 1.122 83 N CA 0.438 53.321 53.050 -0.279 0.000 0.870 83 N CB 0.847 38.905 38.487 -0.716 0.000 1.176 83 N HN 0.082 nan 8.380 nan 0.000 0.474 84 M N 0.218 119.780 119.600 -0.064 0.000 3.320 84 M HA 0.187 4.648 4.480 -0.031 0.000 0.414 84 M C -0.100 176.078 176.300 -0.203 0.000 1.553 84 M CA -0.061 55.185 55.300 -0.090 0.000 0.742 84 M CB 1.257 33.775 32.600 -0.137 0.000 1.434 84 M HN -0.240 nan 8.290 nan 0.000 0.505 85 D N 0.493 120.901 120.400 0.012 0.000 2.269 85 D HA -0.140 4.481 4.640 -0.031 0.000 0.208 85 D C 1.825 178.142 176.300 0.029 0.000 0.963 85 D CA 1.519 55.568 54.000 0.083 0.000 0.864 85 D CB 0.164 41.049 40.800 0.142 0.000 0.936 85 D HN 0.598 nan 8.370 nan 0.000 0.505 86 Y N -0.429 119.899 120.300 0.047 0.000 2.315 86 Y HA -0.094 4.438 4.550 -0.031 0.000 0.288 86 Y C 1.802 177.697 175.900 -0.010 0.000 1.154 86 Y CA 0.689 58.804 58.100 0.025 0.000 1.229 86 Y CB -0.729 37.742 38.460 0.019 0.000 0.980 86 Y HN -0.026 nan 8.280 nan 0.000 0.540 87 L N 0.544 121.384 121.223 -0.638 0.000 1.976 87 L HA -0.193 4.128 4.340 -0.031 0.000 0.209 87 L C 2.996 179.751 176.870 -0.191 0.000 1.071 87 L CA 1.977 56.544 54.840 -0.455 0.000 0.746 87 L CB -0.674 41.133 42.059 -0.420 0.000 0.890 87 L HN 0.231 nan 8.230 nan 0.000 0.432 88 R N 0.575 121.039 120.500 -0.061 0.000 2.113 88 R HA -0.222 4.099 4.340 -0.031 0.000 0.244 88 R C 2.448 178.673 176.300 -0.126 0.000 1.142 88 R CA 1.879 57.919 56.100 -0.099 0.000 0.953 88 R CB -0.185 30.035 30.300 -0.133 0.000 0.860 88 R HN 0.303 nan 8.270 nan 0.000 0.438 89 R N -0.769 119.694 120.500 -0.062 0.000 2.081 89 R HA -0.075 4.246 4.340 -0.031 0.000 0.235 89 R C 2.415 178.728 176.300 0.021 0.000 1.131 89 R CA 1.332 57.419 56.100 -0.022 0.000 0.960 89 R CB -0.489 29.836 30.300 0.041 0.000 0.856 89 R HN 0.449 nan 8.270 nan 0.000 0.436 90 G N 0.756 109.598 108.800 0.071 0.000 2.443 90 G HA2 -0.162 3.780 3.960 -0.031 0.000 0.219 90 G HA3 -0.162 3.780 3.960 -0.031 0.000 0.219 90 G C 1.409 176.468 174.900 0.266 0.000 1.131 90 G CA 0.342 45.590 45.100 0.247 0.000 0.775 90 G HN 0.166 nan 8.290 nan 0.000 0.547 91 I N 0.045 120.658 120.570 0.073 0.000 2.585 91 I HA 0.025 4.176 4.170 -0.031 0.000 0.254 91 I C 2.561 178.628 176.117 -0.084 0.000 1.129 91 I CA 0.485 61.790 61.300 0.007 0.000 1.455 91 I CB 0.028 37.912 38.000 -0.192 0.000 1.111 91 I HN 0.072 nan 8.210 nan 0.000 0.433 92 M N 0.157 119.677 119.600 -0.134 0.000 2.357 92 M HA 0.186 4.647 4.480 -0.031 0.000 0.266 92 M C 1.066 177.257 176.300 -0.182 0.000 1.095 92 M CA 0.973 56.161 55.300 -0.186 0.000 1.156 92 M CB -0.265 32.195 32.600 -0.232 0.000 1.365 92 M HN 0.022 nan 8.290 nan 0.000 0.447 93 L N 0.208 121.341 121.223 -0.150 0.000 2.387 93 L HA 0.249 4.570 4.340 -0.031 0.000 0.266 93 L C 0.610 177.326 176.870 -0.257 0.000 1.059 93 L CA -0.810 53.906 54.840 -0.207 0.000 0.801 93 L CB 0.618 42.565 42.059 -0.186 0.000 1.223 93 L HN 0.108 nan 8.230 nan 0.000 0.456 94 E N 2.095 122.028 120.200 -0.446 0.000 2.459 94 E HA -0.062 4.269 4.350 -0.031 0.000 0.264 94 E C -1.619 174.599 176.600 -0.637 0.000 1.055 94 E CA -0.987 55.038 56.400 -0.624 0.000 0.957 94 E CB 0.468 29.512 29.700 -1.093 0.000 0.952 94 E HN 0.382 nan 8.360 nan 0.000 0.448 95 P HA -0.029 nan 4.420 nan 0.000 0.240 95 P C 0.575 177.826 177.300 -0.083 0.000 1.190 95 P CA 0.878 63.893 63.100 -0.141 0.000 0.781 95 P CB 0.348 32.079 31.700 0.052 0.000 0.931 96 R N -0.395 120.063 120.500 -0.070 0.000 2.200 96 R HA 0.187 4.508 4.340 -0.031 0.000 0.208 96 R C 1.683 177.963 176.300 -0.034 0.000 1.033 96 R CA 0.997 57.067 56.100 -0.050 0.000 1.000 96 R CB -0.139 30.127 30.300 -0.057 0.000 0.906 96 R HN 0.242 nan 8.270 nan 0.000 0.462 97 G N -0.870 107.893 108.800 -0.062 0.000 3.264 97 G HA2 0.456 4.397 3.960 -0.031 0.000 0.168 97 G HA3 0.456 4.397 3.960 -0.031 0.000 0.168 97 G C -1.046 173.847 174.900 -0.013 0.000 1.145 97 G CA -0.390 44.677 45.100 -0.056 0.000 0.855 97 G HN 0.431 nan 8.290 nan 0.000 0.629 98 H N -3.717 115.266 119.070 -0.145 0.000 2.876 98 H HA 0.392 4.929 4.556 -0.032 0.000 0.284 98 H C -0.583 174.659 175.328 -0.143 0.000 1.445 98 H CA -0.401 55.551 56.048 -0.161 0.000 1.141 98 H CB 0.405 30.094 29.762 -0.121 0.000 1.816 98 H HN 0.196 nan 8.280 nan 0.000 0.511 99 D N -0.465 119.930 120.400 -0.009 0.000 2.351 99 D HA -0.049 4.572 4.640 -0.031 0.000 0.216 99 D C 0.027 176.245 176.300 -0.136 0.000 0.968 99 D CA 1.148 55.096 54.000 -0.088 0.000 0.899 99 D CB 0.089 40.862 40.800 -0.045 0.000 0.907 99 D HN 0.502 nan 8.370 nan 0.000 0.514 100 D N -0.271 120.043 120.400 -0.143 0.000 2.571 100 D HA 0.036 4.657 4.640 -0.031 0.000 0.239 100 D C 0.311 176.441 176.300 -0.283 0.000 1.267 100 D CA -0.322 53.598 54.000 -0.134 0.000 0.823 100 D CB 0.515 41.364 40.800 0.080 0.000 1.056 100 D HN 0.098 nan 8.370 nan 0.000 0.494 101 M N 1.059 120.291 119.600 -0.614 0.000 2.240 101 M HA 0.345 4.806 4.480 -0.031 0.000 0.333 101 M C -1.113 175.161 176.300 -0.043 0.000 1.110 101 M CA -0.087 54.964 55.300 -0.414 0.000 1.173 101 M CB 0.423 32.723 32.600 -0.500 0.000 1.458 101 M HN -0.075 nan 8.290 nan 0.000 0.458 102 F N 2.042 121.958 119.950 -0.057 0.000 2.601 102 F HA 0.761 5.268 4.527 -0.033 0.000 0.309 102 F C -0.252 175.572 175.800 0.040 0.000 1.089 102 F CA 0.250 58.288 58.000 0.063 0.000 0.940 102 F CB 1.997 41.142 39.000 0.241 0.000 1.273 102 F HN 0.705 nan 8.300 nan 0.000 0.450 103 G N 1.386 110.068 108.800 -0.196 0.000 2.561 103 G HA2 0.788 4.729 3.960 -0.031 0.000 0.310 103 G HA3 0.788 4.729 3.960 -0.031 0.000 0.310 103 G C -2.310 172.523 174.900 -0.111 0.000 1.292 103 G CA -0.286 44.793 45.100 -0.035 0.000 0.811 103 G HN 1.228 nan 8.290 nan 0.000 0.482 104 A N -1.136 121.584 122.820 -0.168 0.000 2.604 104 A HA 0.778 5.079 4.320 -0.031 0.000 0.295 104 A C -1.827 175.549 177.584 -0.346 0.000 1.067 104 A CA -0.671 51.248 52.037 -0.196 0.000 0.683 104 A CB 0.986 19.950 19.000 -0.060 0.000 1.281 104 A HN 0.785 nan 8.150 nan 0.000 0.407 105 F N 1.261 121.124 119.950 -0.145 0.000 2.420 105 F HA 0.537 5.043 4.527 -0.035 0.000 0.342 105 F C 0.364 175.940 175.800 -0.374 0.000 1.113 105 F CA -0.430 57.407 58.000 -0.270 0.000 1.059 105 F CB 1.431 40.239 39.000 -0.320 0.000 1.128 105 F HN 0.368 nan 8.300 nan 0.000 0.475 106 L N 3.683 124.781 121.223 -0.208 0.000 2.375 106 L HA 0.487 4.809 4.340 -0.031 0.000 0.271 106 L C -0.792 175.759 176.870 -0.531 0.000 1.107 106 L CA -0.330 54.376 54.840 -0.223 0.000 0.806 106 L CB 0.895 42.897 42.059 -0.094 0.000 1.146 106 L HN 0.538 nan 8.230 nan 0.000 0.447 107 F N -0.964 118.992 119.950 0.010 0.000 2.629 107 F HA 0.306 4.817 4.527 -0.027 0.000 0.316 107 F C 0.022 175.819 175.800 -0.006 0.000 1.081 107 F CA -1.139 56.857 58.000 -0.007 0.000 0.954 107 F CB 1.229 40.206 39.000 -0.039 0.000 1.337 107 F HN 0.360 nan 8.300 nan 0.000 0.474 108 D N 2.956 123.486 120.400 0.216 0.000 2.472 108 D HA 0.097 4.718 4.640 -0.031 0.000 0.237 108 D C -2.245 174.116 176.300 0.100 0.000 1.141 108 D CA -0.621 53.451 54.000 0.120 0.000 0.875 108 D CB 0.220 41.074 40.800 0.089 0.000 1.192 108 D HN 0.048 nan 8.370 nan 0.000 0.450 109 P HA 0.112 nan 4.420 nan 0.000 0.271 109 P C 0.463 177.773 177.300 0.017 0.000 1.216 109 P CA -0.029 63.093 63.100 0.038 0.000 0.776 109 P CB 1.168 32.885 31.700 0.029 0.000 0.881 110 I N 0.058 120.626 120.570 -0.003 0.000 3.136 110 I HA 0.056 4.207 4.170 -0.031 0.000 0.262 110 I C 0.973 177.084 176.117 -0.010 0.000 1.132 110 I CA 0.267 61.556 61.300 -0.017 0.000 1.450 110 I CB -0.219 37.752 38.000 -0.047 0.000 1.315 110 I HN 0.245 nan 8.210 nan 0.000 0.460 111 E N 2.717 122.913 120.200 -0.007 0.000 2.392 111 E HA -0.022 4.309 4.350 -0.031 0.000 0.264 111 E C -0.254 176.348 176.600 0.004 0.000 1.024 111 E CA 0.145 56.544 56.400 -0.001 0.000 0.903 111 E CB 0.441 30.143 29.700 0.005 0.000 0.963 111 E HN 0.224 nan 8.360 nan 0.000 0.432 112 E N 0.191 120.393 120.200 0.003 0.000 2.415 112 E HA 0.162 4.493 4.350 -0.031 0.000 0.263 112 E C 0.808 177.412 176.600 0.007 0.000 0.995 112 E CA 0.842 57.245 56.400 0.004 0.000 0.915 112 E CB 0.019 29.721 29.700 0.003 0.000 0.951 112 E HN 0.649 nan 8.360 nan 0.000 0.449 113 G N 2.498 111.302 108.800 0.007 0.000 2.234 113 G HA2 -0.273 3.668 3.960 -0.031 0.000 0.235 113 G HA3 -0.273 3.668 3.960 -0.031 0.000 0.235 113 G C 0.230 175.135 174.900 0.009 0.000 0.997 113 G CA -0.048 45.056 45.100 0.007 0.000 0.623 113 G HN 0.899 nan 8.290 nan 0.000 0.514 114 A N 0.218 123.045 122.820 0.011 0.000 2.316 114 A HA 0.642 4.943 4.320 -0.031 0.000 0.284 114 A C 0.954 178.547 177.584 0.015 0.000 1.115 114 A CA 0.566 52.611 52.037 0.015 0.000 0.812 114 A CB 0.523 19.534 19.000 0.019 0.000 1.064 114 A HN 0.135 nan 8.150 nan 0.000 0.489 115 D N 0.271 120.680 120.400 0.015 0.000 2.277 115 D HA 0.180 4.802 4.640 -0.031 0.000 0.209 115 D C -0.060 176.254 176.300 0.024 0.000 0.970 115 D CA 1.152 55.161 54.000 0.015 0.000 0.874 115 D CB 0.264 41.069 40.800 0.009 0.000 0.982 115 D HN 0.397 nan 8.370 nan 0.000 0.504 116 L N -0.066 121.175 121.223 0.030 0.000 2.472 116 L HA 0.458 4.779 4.340 -0.031 0.000 0.260 116 L C -0.130 176.772 176.870 0.053 0.000 0.963 116 L CA -0.928 53.937 54.840 0.042 0.000 0.829 116 L CB 2.710 44.788 42.059 0.032 0.000 1.348 116 L HN -0.155 nan 8.230 nan 0.000 0.408 117 G N 2.111 110.964 108.800 0.089 0.000 2.400 117 G HA2 0.696 4.637 3.960 -0.031 0.000 0.301 117 G HA3 0.696 4.637 3.960 -0.031 0.000 0.301 117 G C -1.312 173.675 174.900 0.144 0.000 1.154 117 G CA -0.307 44.863 45.100 0.117 0.000 0.852 117 G HN 0.531 nan 8.290 nan 0.000 0.511 118 I N 1.243 121.857 120.570 0.073 0.000 2.692 118 I HA 0.507 4.658 4.170 -0.031 0.000 0.293 118 I C -1.296 174.706 176.117 -0.192 0.000 1.200 118 I CA -0.805 60.447 61.300 -0.080 0.000 1.036 118 I CB 2.294 40.139 38.000 -0.259 0.000 1.258 118 I HN 0.297 nan 8.210 nan 0.000 0.421 119 V N 7.654 127.511 119.914 -0.096 0.000 2.487 119 V HA 0.462 4.563 4.120 -0.031 0.000 0.298 119 V C -0.529 175.465 176.094 -0.166 0.000 1.028 119 V CA -0.408 61.867 62.300 -0.041 0.000 0.860 119 V CB 1.628 33.645 31.823 0.324 0.000 0.991 119 V HN 0.473 nan 8.190 nan 0.000 0.427 120 F N 5.550 125.626 119.950 0.209 0.000 2.375 120 F HA 0.756 5.265 4.527 -0.031 0.000 0.333 120 F C 0.477 176.253 175.800 -0.040 0.000 1.104 120 F CA -0.520 57.532 58.000 0.087 0.000 1.149 120 F CB 1.336 40.453 39.000 0.195 0.000 1.190 120 F HN 0.459 nan 8.300 nan 0.000 0.533 121 M N 0.865 120.318 119.600 -0.246 0.000 2.575 121 M HA 0.742 5.203 4.480 -0.031 0.000 0.284 121 M C -2.126 173.656 176.300 -0.864 0.000 1.253 121 M CA -0.814 54.173 55.300 -0.520 0.000 0.861 121 M CB 2.901 35.206 32.600 -0.492 0.000 1.733 121 M HN 0.610 nan 8.290 nan 0.000 0.462 122 D N -1.335 118.698 120.400 -0.611 0.000 2.921 122 D HA 0.375 4.996 4.640 -0.031 0.000 0.329 122 D C 0.404 176.521 176.300 -0.304 0.000 1.293 122 D CA -0.020 53.727 54.000 -0.422 0.000 0.964 122 D CB 0.658 41.421 40.800 -0.062 0.000 1.435 122 D HN 0.762 nan 8.370 nan 0.000 0.548 123 T N -3.947 110.469 114.554 -0.231 0.000 3.072 123 T HA 0.221 4.552 4.350 -0.031 0.000 0.266 123 T C 1.454 176.044 174.700 -0.183 0.000 1.127 123 T CA 0.972 62.943 62.100 -0.216 0.000 1.107 123 T CB -0.408 68.330 68.868 -0.217 0.000 0.910 123 T HN 0.561 nan 8.240 nan 0.000 0.513 124 G N -0.421 108.278 108.800 -0.169 0.000 2.728 124 G HA2 0.625 4.566 3.960 -0.031 0.000 0.203 124 G HA3 0.625 4.566 3.960 -0.031 0.000 0.203 124 G C 0.551 175.389 174.900 -0.102 0.000 1.073 124 G CA 0.189 45.220 45.100 -0.114 0.000 0.778 124 G HN 0.849 nan 8.290 nan 0.000 0.553 125 G N -0.942 107.762 108.800 -0.161 0.000 2.619 125 G HA2 0.437 4.378 3.960 -0.031 0.000 0.146 125 G HA3 0.437 4.378 3.960 -0.031 0.000 0.146 125 G C -1.971 172.701 174.900 -0.379 0.000 1.192 125 G CA -0.628 44.371 45.100 -0.168 0.000 1.063 125 G HN 0.061 nan 8.290 nan 0.000 0.538 126 Y N 0.602 120.942 120.300 0.065 0.000 2.333 126 Y HA 0.590 5.121 4.550 -0.033 0.000 0.324 126 Y C 0.256 176.245 175.900 0.148 0.000 1.033 126 Y CA -0.639 57.518 58.100 0.095 0.000 1.224 126 Y CB 1.588 40.107 38.460 0.098 0.000 1.120 126 Y HN 0.312 nan 8.280 nan 0.000 0.457 127 L N 3.160 124.555 121.223 0.288 0.000 2.417 127 L HA 0.215 4.536 4.340 -0.031 0.000 0.268 127 L C 1.183 178.249 176.870 0.327 0.000 1.158 127 L CA -0.223 54.769 54.840 0.253 0.000 0.819 127 L CB 0.714 42.882 42.059 0.181 0.000 1.112 127 L HN 0.712 nan 8.230 nan 0.000 0.458 128 N N 1.342 120.194 118.700 0.254 0.000 2.309 128 N HA -0.029 4.692 4.740 -0.031 0.000 0.182 128 N C 0.160 175.856 175.510 0.311 0.000 1.018 128 N CA 1.149 54.376 53.050 0.295 0.000 0.876 128 N CB 0.262 38.914 38.487 0.275 0.000 0.972 128 N HN 0.436 nan 8.380 nan 0.000 0.434 129 M N -0.836 118.849 119.600 0.141 0.000 2.622 129 M HA 0.251 4.712 4.480 -0.031 0.000 0.276 129 M C -1.715 174.306 176.300 -0.464 0.000 1.265 129 M CA -0.624 54.647 55.300 -0.047 0.000 0.850 129 M CB 2.362 34.936 32.600 -0.044 0.000 1.720 129 M HN -0.102 nan 8.290 nan 0.000 0.465 130 C N 0.784 119.543 119.300 -0.902 0.000 2.817 130 C HA 0.625 5.066 4.460 -0.031 0.000 0.385 130 C C 1.218 175.836 174.990 -0.621 0.000 1.050 130 C CA 0.067 58.582 59.018 -0.839 0.000 1.245 130 C CB 0.568 27.613 27.740 -1.157 0.000 1.706 130 C HN 1.076 nan 8.230 nan 0.000 0.488 131 G N 3.373 111.961 108.800 -0.355 0.000 2.404 131 G HA2 -0.127 3.815 3.960 -0.031 0.000 0.215 131 G HA3 -0.127 3.815 3.960 -0.031 0.000 0.215 131 G C 1.509 176.262 174.900 -0.245 0.000 1.174 131 G CA 1.409 46.359 45.100 -0.250 0.000 0.780 131 G HN 1.022 nan 8.290 nan 0.000 0.537 132 H N 0.122 119.092 119.070 -0.166 0.000 2.389 132 H HA 0.011 4.548 4.556 -0.031 0.000 0.299 132 H C 2.008 177.286 175.328 -0.083 0.000 1.081 132 H CA 1.378 57.400 56.048 -0.042 0.000 1.345 132 H CB -0.384 29.405 29.762 0.045 0.000 1.393 132 H HN 0.289 nan 8.280 nan 0.000 0.520 133 N N 0.755 118.843 118.700 -1.019 0.000 2.376 133 N HA -0.059 4.663 4.740 -0.031 0.000 0.177 133 N C 1.753 177.215 175.510 -0.080 0.000 1.024 133 N CA 0.804 53.562 53.050 -0.487 0.000 0.893 133 N CB 0.099 38.445 38.487 -0.236 0.000 0.980 133 N HN 0.299 nan 8.380 nan 0.000 0.439 134 S N 0.838 116.469 115.700 -0.116 0.000 2.355 134 S HA 0.025 4.476 4.470 -0.031 0.000 0.222 134 S C 2.067 176.639 174.600 -0.047 0.000 1.031 134 S CA 0.541 58.747 58.200 0.009 0.000 0.993 134 S CB -0.041 63.150 63.200 -0.016 0.000 0.859 134 S HN 0.296 nan 8.310 nan 0.000 0.453 135 I N 1.760 122.263 120.570 -0.112 0.000 2.151 135 I HA -0.280 3.871 4.170 -0.031 0.000 0.243 135 I C 2.635 178.708 176.117 -0.073 0.000 1.080 135 I CA 1.268 62.500 61.300 -0.113 0.000 1.339 135 I CB -0.412 37.492 38.000 -0.159 0.000 1.039 135 I HN 0.275 nan 8.210 nan 0.000 0.409 136 A N 0.407 123.196 122.820 -0.051 0.000 1.902 136 A HA -0.151 4.150 4.320 -0.031 0.000 0.217 136 A C 2.512 180.088 177.584 -0.013 0.000 1.181 136 A CA 1.810 53.832 52.037 -0.025 0.000 0.623 136 A CB -0.861 18.146 19.000 0.012 0.000 0.818 136 A HN 0.441 nan 8.150 nan 0.000 0.443 137 A N -0.619 122.207 122.820 0.009 0.000 1.930 137 A HA 0.036 4.337 4.320 -0.031 0.000 0.217 137 A C 2.212 179.796 177.584 0.000 0.000 1.175 137 A CA 1.668 53.718 52.037 0.022 0.000 0.627 137 A CB -0.852 18.181 19.000 0.054 0.000 0.815 137 A HN 0.364 nan 8.150 nan 0.000 0.443 138 V N -0.220 119.682 119.914 -0.019 0.000 2.343 138 V HA -0.234 3.867 4.120 -0.031 0.000 0.247 138 V C 2.759 178.823 176.094 -0.050 0.000 1.051 138 V CA 2.505 64.781 62.300 -0.041 0.000 1.036 138 V CB -1.239 30.542 31.823 -0.069 0.000 0.654 138 V HN 0.609 nan 8.190 nan 0.000 0.451 139 T N 0.463 114.982 114.554 -0.059 0.000 2.674 139 T HA -0.177 4.154 4.350 -0.031 0.000 0.265 139 T C 2.062 176.741 174.700 -0.034 0.000 1.039 139 T CA 1.751 63.811 62.100 -0.066 0.000 1.150 139 T CB -0.479 68.332 68.868 -0.095 0.000 0.864 139 T HN 0.570 nan 8.240 nan 0.000 0.427 140 A N 1.411 124.223 122.820 -0.014 0.000 1.933 140 A HA 0.173 4.474 4.320 -0.031 0.000 0.218 140 A C 2.651 180.253 177.584 0.030 0.000 1.175 140 A CA 1.806 53.855 52.037 0.020 0.000 0.628 140 A CB -1.107 17.912 19.000 0.032 0.000 0.814 140 A HN 0.507 nan 8.150 nan 0.000 0.444 141 A N -0.582 122.246 122.820 0.014 0.000 1.908 141 A HA -0.045 4.256 4.320 -0.031 0.000 0.218 141 A C 2.229 179.818 177.584 0.009 0.000 1.181 141 A CA 2.041 54.086 52.037 0.013 0.000 0.627 141 A CB -0.801 18.201 19.000 0.003 0.000 0.818 141 A HN 0.405 nan 8.150 nan 0.000 0.445 142 V N -0.155 119.757 119.914 -0.003 0.000 2.379 142 V HA -0.132 3.969 4.120 -0.031 0.000 0.243 142 V C 2.440 178.540 176.094 0.009 0.000 1.035 142 V CA 1.711 64.007 62.300 -0.006 0.000 1.035 142 V CB -0.692 31.115 31.823 -0.026 0.000 0.673 142 V HN 0.518 nan 8.190 nan 0.000 0.457 143 E N 0.898 121.108 120.200 0.016 0.000 2.110 143 E HA -0.185 4.146 4.350 -0.031 0.000 0.193 143 E C 2.230 178.871 176.600 0.067 0.000 0.988 143 E CA 2.024 58.448 56.400 0.040 0.000 0.804 143 E CB -0.340 29.389 29.700 0.047 0.000 0.745 143 E HN 0.772 nan 8.360 nan 0.000 0.458 144 T N -3.493 111.106 114.554 0.075 0.000 3.086 144 T HA 0.341 4.672 4.350 -0.031 0.000 0.250 144 T C 1.364 176.087 174.700 0.038 0.000 1.074 144 T CA 0.595 62.743 62.100 0.080 0.000 0.988 144 T CB 0.640 69.582 68.868 0.124 0.000 0.988 144 T HN 0.235 nan 8.240 nan 0.000 0.530 145 G N 1.401 110.218 108.800 0.027 0.000 2.157 145 G HA2 -0.252 3.690 3.960 -0.031 0.000 0.248 145 G HA3 -0.252 3.690 3.960 -0.031 0.000 0.248 145 G C 0.748 175.655 174.900 0.013 0.000 0.979 145 G CA 0.219 45.327 45.100 0.015 0.000 0.650 145 G HN 0.559 nan 8.290 nan 0.000 0.529 146 I N -0.512 120.069 120.570 0.018 0.000 2.264 146 I HA -0.061 4.090 4.170 -0.031 0.000 0.248 146 I C 1.133 177.256 176.117 0.010 0.000 1.111 146 I CA 1.306 62.616 61.300 0.016 0.000 1.382 146 I CB -0.156 37.856 38.000 0.021 0.000 1.060 146 I HN 0.127 nan 8.210 nan 0.000 0.418 147 V N 0.301 120.218 119.914 0.006 0.000 2.495 147 V HA 0.235 4.336 4.120 -0.031 0.000 0.298 147 V C 0.069 176.162 176.094 -0.001 0.000 1.031 147 V CA -0.529 61.772 62.300 0.001 0.000 0.871 147 V CB 1.849 33.670 31.823 -0.004 0.000 0.988 147 V HN 0.065 nan 8.190 nan 0.000 0.432 148 S N 2.815 118.514 115.700 -0.001 0.000 2.580 148 S HA 0.423 4.874 4.470 -0.031 0.000 0.274 148 S C -0.219 174.378 174.600 -0.005 0.000 1.329 148 S CA -0.401 57.798 58.200 -0.002 0.000 1.036 148 S CB 1.287 64.486 63.200 -0.001 0.000 0.919 148 S HN 0.488 nan 8.310 nan 0.000 0.515 149 V N 5.734 125.646 119.914 -0.004 0.000 2.348 149 V HA 0.285 4.386 4.120 -0.031 0.000 0.270 149 V C -2.022 174.070 176.094 -0.002 0.000 1.037 149 V CA -1.702 60.596 62.300 -0.005 0.000 0.872 149 V CB 0.405 32.226 31.823 -0.003 0.000 1.002 149 V HN 0.699 nan 8.190 nan 0.000 0.464 150 P HA 0.251 nan 4.420 nan 0.000 0.268 150 P C 0.002 177.302 177.300 0.000 0.000 1.205 150 P CA -0.091 63.008 63.100 -0.001 0.000 0.771 150 P CB 0.491 32.190 31.700 -0.001 0.000 0.858 151 A N 2.494 125.315 122.820 0.001 0.000 2.567 151 A HA 0.331 4.632 4.320 -0.031 0.000 0.240 151 A C 1.356 178.942 177.584 0.003 0.000 1.053 151 A CA 0.673 52.712 52.037 0.002 0.000 0.755 151 A CB -1.268 17.733 19.000 0.002 0.000 0.978 151 A HN 0.837 nan 8.150 nan 0.000 0.507 152 K N -0.433 119.969 120.400 0.004 0.000 3.274 152 K HA 0.042 4.343 4.320 -0.031 0.000 0.300 152 K C 0.734 177.338 176.600 0.006 0.000 1.230 152 K CA 2.038 58.328 56.287 0.005 0.000 0.884 152 K CB -2.747 29.756 32.500 0.005 0.000 1.242 152 K HN 2.640 nan 8.250 nan 0.000 0.467 153 A N -0.312 122.511 122.820 0.005 0.000 2.445 153 A HA 0.547 4.848 4.320 -0.031 0.000 0.242 153 A C 1.599 179.189 177.584 0.010 0.000 1.075 153 A CA 0.947 52.987 52.037 0.005 0.000 0.777 153 A CB 0.448 19.448 19.000 0.000 0.000 1.013 153 A HN 0.840 nan 8.150 nan 0.000 0.493 154 T N 1.321 115.884 114.554 0.016 0.000 3.034 154 T HA 0.125 4.456 4.350 -0.031 0.000 0.248 154 T C 0.437 175.160 174.700 0.040 0.000 1.040 154 T CA 0.878 62.994 62.100 0.027 0.000 1.107 154 T CB -0.168 68.718 68.868 0.030 0.000 0.932 154 T HN 0.773 nan 8.240 nan 0.000 0.474 155 N N 0.114 118.832 118.700 0.029 0.000 2.240 155 N HA 0.605 5.326 4.740 -0.031 0.000 0.302 155 N C -1.723 173.770 175.510 -0.029 0.000 1.106 155 N CA -0.588 52.466 53.050 0.007 0.000 0.778 155 N CB 2.840 41.354 38.487 0.046 0.000 1.431 155 N HN -0.134 nan 8.380 nan 0.000 0.479 156 V N 2.114 121.986 119.914 -0.070 0.000 2.443 156 V HA 0.491 4.592 4.120 -0.031 0.000 0.293 156 V C -2.299 173.748 176.094 -0.077 0.000 1.021 156 V CA -1.707 60.558 62.300 -0.058 0.000 0.848 156 V CB 1.521 33.315 31.823 -0.048 0.000 0.998 156 V HN 0.607 nan 8.190 nan 0.000 0.424 157 P HA 0.278 nan 4.420 nan 0.000 0.271 157 P C -0.873 176.401 177.300 -0.043 0.000 1.216 157 P CA -0.034 63.035 63.100 -0.051 0.000 0.771 157 P CB 1.181 32.863 31.700 -0.030 0.000 0.864 158 V N 4.230 124.116 119.914 -0.046 0.000 2.488 158 V HA 0.195 4.296 4.120 -0.031 0.000 0.293 158 V C -0.036 176.047 176.094 -0.018 0.000 1.027 158 V CA -0.729 61.554 62.300 -0.029 0.000 0.862 158 V CB 2.181 33.985 31.823 -0.033 0.000 1.008 158 V HN 0.223 nan 8.190 nan 0.000 0.428 159 V N 6.368 126.279 119.914 -0.005 0.000 2.370 159 V HA 0.471 4.572 4.120 -0.031 0.000 0.279 159 V C -0.050 176.055 176.094 0.018 0.000 1.029 159 V CA -0.427 61.876 62.300 0.005 0.000 0.870 159 V CB 1.503 33.330 31.823 0.007 0.000 0.984 159 V HN 0.643 nan 8.190 nan 0.000 0.451 160 L N 3.983 125.224 121.223 0.031 0.000 2.295 160 L HA 0.519 4.840 4.340 -0.031 0.000 0.285 160 L C -0.180 176.722 176.870 0.053 0.000 1.035 160 L CA -0.481 54.387 54.840 0.048 0.000 0.806 160 L CB 1.478 43.584 42.059 0.077 0.000 1.214 160 L HN 0.556 nan 8.230 nan 0.000 0.426 161 D N 2.726 123.153 120.400 0.045 0.000 2.428 161 D HA 0.248 4.869 4.640 -0.031 0.000 0.221 161 D C -0.168 176.157 176.300 0.042 0.000 1.123 161 D CA -0.167 53.856 54.000 0.039 0.000 0.869 161 D CB 0.993 41.807 40.800 0.024 0.000 1.032 161 D HN 0.596 nan 8.370 nan 0.000 0.506 162 T N 0.859 115.458 114.554 0.074 0.000 2.940 162 T HA 0.534 4.865 4.350 -0.031 0.000 0.288 162 T C -1.976 172.789 174.700 0.108 0.000 1.045 162 T CA -1.952 60.214 62.100 0.110 0.000 1.018 162 T CB 1.852 70.876 68.868 0.259 0.000 1.151 162 T HN -0.063 nan 8.240 nan 0.000 0.529 163 P HA 0.124 nan 4.420 nan 0.000 0.225 163 P C 0.996 178.443 177.300 0.245 0.000 1.148 163 P CA 0.729 63.909 63.100 0.132 0.000 0.779 163 P CB -0.116 31.678 31.700 0.158 0.000 0.780 164 A N -1.479 121.482 122.820 0.235 0.000 2.308 164 A HA 0.561 4.862 4.320 -0.031 0.000 0.217 164 A C 1.085 178.761 177.584 0.155 0.000 1.216 164 A CA 0.754 52.919 52.037 0.214 0.000 0.864 164 A CB -0.438 18.702 19.000 0.233 0.000 0.902 164 A HN 0.306 nan 8.150 nan 0.000 0.499 165 G N -1.513 107.364 108.800 0.129 0.000 2.353 165 G HA2 0.216 4.157 3.960 -0.031 0.000 0.615 165 G HA3 0.216 4.157 3.960 -0.031 0.000 0.615 165 G C -1.304 173.649 174.900 0.088 0.000 1.280 165 G CA -0.787 44.371 45.100 0.096 0.000 1.000 165 G HN 0.366 nan 8.290 nan 0.000 0.516 166 L N 0.221 121.485 121.223 0.069 0.000 2.305 166 L HA 0.656 4.977 4.340 -0.031 0.000 0.281 166 L C 0.503 177.405 176.870 0.053 0.000 1.085 166 L CA -0.742 54.131 54.840 0.055 0.000 0.813 166 L CB 1.192 43.274 42.059 0.039 0.000 1.157 166 L HN 0.559 nan 8.230 nan 0.000 0.436 167 V N 5.570 125.514 119.914 0.050 0.000 2.407 167 V HA 0.448 4.549 4.120 -0.031 0.000 0.291 167 V C 0.144 176.248 176.094 0.018 0.000 1.018 167 V CA -0.828 61.493 62.300 0.036 0.000 0.842 167 V CB 1.654 33.508 31.823 0.052 0.000 0.996 167 V HN 0.598 nan 8.190 nan 0.000 0.426 168 R N 3.472 123.974 120.500 0.003 0.000 2.204 168 R HA 0.570 4.891 4.340 -0.031 0.000 0.341 168 R C 0.470 176.754 176.300 -0.026 0.000 1.035 168 R CA -0.172 55.923 56.100 -0.008 0.000 0.887 168 R CB 1.417 31.714 30.300 -0.005 0.000 1.114 168 R HN 0.840 nan 8.270 nan 0.000 0.473 169 G N 1.017 109.795 108.800 -0.036 0.000 2.434 169 G HA2 0.474 4.415 3.960 -0.031 0.000 0.330 169 G HA3 0.474 4.415 3.960 -0.031 0.000 0.330 169 G C -0.732 174.110 174.900 -0.097 0.000 1.155 169 G CA -0.300 44.761 45.100 -0.066 0.000 0.917 169 G HN 0.352 nan 8.290 nan 0.000 0.493 170 T N 0.153 114.608 114.554 -0.165 0.000 2.928 170 T HA 0.596 4.927 4.350 -0.031 0.000 0.296 170 T C -0.113 174.315 174.700 -0.453 0.000 1.000 170 T CA -0.180 61.757 62.100 -0.273 0.000 0.989 170 T CB 1.652 70.349 68.868 -0.285 0.000 1.005 170 T HN 0.887 nan 8.240 nan 0.000 0.442 171 A N 3.254 125.866 122.820 -0.346 0.000 2.276 171 A HA 0.571 4.872 4.320 -0.031 0.000 0.300 171 A C -0.230 177.146 177.584 -0.345 0.000 1.235 171 A CA -0.628 51.222 52.037 -0.310 0.000 0.867 171 A CB 0.127 19.036 19.000 -0.151 0.000 1.137 171 A HN 0.861 nan 8.150 nan 0.000 0.527 172 H N 3.378 122.422 119.070 -0.043 0.000 2.652 172 H HA 0.282 4.820 4.556 -0.030 0.000 0.298 172 H C -0.228 175.079 175.328 -0.035 0.000 1.076 172 H CA -0.147 55.880 56.048 -0.035 0.000 1.360 172 H CB 0.761 30.501 29.762 -0.037 0.000 1.421 172 H HN 0.526 nan 8.280 nan 0.000 0.464 173 L N 2.400 123.665 121.223 0.069 0.000 2.417 173 L HA 0.061 4.382 4.340 -0.031 0.000 0.268 173 L C 0.910 177.799 176.870 0.031 0.000 1.158 173 L CA -0.554 54.303 54.840 0.029 0.000 0.819 173 L CB 0.604 42.672 42.059 0.015 0.000 1.112 173 L HN 0.426 nan 8.230 nan 0.000 0.458 174 Q N 1.498 121.308 119.800 0.017 0.000 2.271 174 Q HA 0.018 4.339 4.340 -0.031 0.000 0.273 174 Q C 1.044 177.053 176.000 0.015 0.000 1.051 174 Q CA 0.592 56.404 55.803 0.015 0.000 0.901 174 Q CB 1.152 29.897 28.738 0.012 0.000 1.174 174 Q HN 0.655 nan 8.270 nan 0.000 0.385 175 S N 2.815 118.524 115.700 0.015 0.000 2.490 175 S HA -0.293 4.158 4.470 -0.031 0.000 0.291 175 S C 0.974 175.581 174.600 0.012 0.000 1.182 175 S CA 2.049 60.257 58.200 0.012 0.000 1.215 175 S CB -0.476 62.730 63.200 0.010 0.000 1.176 175 S HN 0.872 nan 8.310 nan 0.000 0.440 176 G N 0.397 109.205 108.800 0.012 0.000 3.936 176 G HA2 0.448 4.389 3.960 -0.031 0.000 0.296 176 G HA3 0.448 4.389 3.960 -0.031 0.000 0.296 176 G C -0.012 174.895 174.900 0.012 0.000 1.121 176 G CA 0.380 45.487 45.100 0.012 0.000 0.899 176 G HN 0.654 nan 8.290 nan 0.000 0.542 177 T N -5.846 108.715 114.554 0.012 0.000 2.907 177 T HA 0.711 5.042 4.350 -0.031 0.000 0.290 177 T C 0.806 175.512 174.700 0.011 0.000 1.066 177 T CA 0.457 62.564 62.100 0.013 0.000 1.012 177 T CB 1.776 70.653 68.868 0.015 0.000 1.184 177 T HN 0.101 nan 8.240 nan 0.000 0.522 178 E N 0.595 120.801 120.200 0.011 0.000 2.030 178 E HA 0.139 4.470 4.350 -0.031 0.000 0.189 178 E C 1.755 178.359 176.600 0.007 0.000 0.974 178 E CA 1.194 57.599 56.400 0.009 0.000 0.807 178 E CB -0.656 29.050 29.700 0.009 0.000 0.771 178 E HN 1.164 nan 8.360 nan 0.000 0.451 179 S N -0.469 115.237 115.700 0.009 0.000 3.031 179 S HA 0.261 4.712 4.470 -0.031 0.000 0.253 179 S C -0.287 174.316 174.600 0.005 0.000 0.996 179 S CA -0.456 57.747 58.200 0.006 0.000 1.098 179 S CB 0.148 63.353 63.200 0.009 0.000 1.042 179 S HN 0.397 nan 8.310 nan 0.000 0.593 180 E N 1.643 121.847 120.200 0.007 0.000 2.229 180 E HA 0.367 4.698 4.350 -0.031 0.000 0.283 180 E C -0.897 175.696 176.600 -0.010 0.000 1.030 180 E CA -0.393 56.009 56.400 0.004 0.000 0.836 180 E CB 1.836 31.544 29.700 0.013 0.000 1.068 180 E HN 0.191 nan 8.360 nan 0.000 0.401 181 V N 3.040 122.935 119.914 -0.032 0.000 2.407 181 V HA 0.002 4.103 4.120 -0.031 0.000 0.278 181 V C 1.167 177.222 176.094 -0.065 0.000 1.037 181 V CA 0.079 62.349 62.300 -0.049 0.000 0.900 181 V CB 1.427 33.205 31.823 -0.075 0.000 0.983 181 V HN 0.743 nan 8.190 nan 0.000 0.459 182 S N 4.205 119.889 115.700 -0.027 0.000 2.371 182 S HA 0.028 4.479 4.470 -0.031 0.000 0.221 182 S C 0.720 175.292 174.600 -0.047 0.000 1.036 182 S CA 1.204 59.388 58.200 -0.027 0.000 0.965 182 S CB -0.064 63.144 63.200 0.013 0.000 0.845 182 S HN 1.020 nan 8.310 nan 0.000 0.475 183 N N -0.451 118.251 118.700 0.003 0.000 3.261 183 N HA 0.548 5.269 4.740 -0.031 0.000 0.248 183 N C -1.587 173.960 175.510 0.061 0.000 1.498 183 N CA -0.168 52.884 53.050 0.004 0.000 0.884 183 N CB 0.832 39.333 38.487 0.023 0.000 1.428 183 N HN 0.282 nan 8.380 nan 0.000 0.517 184 A N -0.430 122.407 122.820 0.028 0.000 2.515 184 A HA 0.816 5.117 4.320 -0.031 0.000 0.298 184 A C -1.211 176.357 177.584 -0.026 0.000 1.059 184 A CA -0.532 51.473 52.037 -0.053 0.000 0.698 184 A CB 1.433 20.359 19.000 -0.123 0.000 1.289 184 A HN 0.611 nan 8.150 nan 0.000 0.404 185 S N 0.290 115.959 115.700 -0.052 0.000 2.532 185 S HA 0.786 5.237 4.470 -0.031 0.000 0.301 185 S C -0.504 174.048 174.600 -0.079 0.000 1.083 185 S CA -0.436 57.758 58.200 -0.010 0.000 1.025 185 S CB 1.178 64.480 63.200 0.170 0.000 1.056 185 S HN 0.945 nan 8.310 nan 0.000 0.494 186 I N -0.474 120.044 120.570 -0.087 0.000 2.498 186 I HA 0.627 4.778 4.170 -0.031 0.000 0.290 186 I C -1.205 174.875 176.117 -0.062 0.000 1.032 186 I CA -1.008 60.245 61.300 -0.078 0.000 1.073 186 I CB 1.325 39.268 38.000 -0.096 0.000 1.251 186 I HN 0.458 nan 8.210 nan 0.000 0.426 187 I N 5.172 125.717 120.570 -0.042 0.000 2.301 187 I HA 0.231 4.382 4.170 -0.031 0.000 0.292 187 I C 0.393 176.492 176.117 -0.029 0.000 1.046 187 I CA -0.056 61.224 61.300 -0.034 0.000 1.282 187 I CB 0.556 38.544 38.000 -0.020 0.000 1.409 187 I HN 0.639 nan 8.210 nan 0.000 0.484 188 N N 5.154 123.829 118.700 -0.042 0.000 2.354 188 N HA 0.176 4.897 4.740 -0.031 0.000 0.246 188 N C -0.224 175.285 175.510 -0.001 0.000 1.285 188 N CA -0.451 52.575 53.050 -0.041 0.000 0.925 188 N CB 1.117 39.556 38.487 -0.081 0.000 1.174 188 N HN 0.335 nan 8.380 nan 0.000 0.478 189 V N -0.462 119.469 119.914 0.028 0.000 3.287 189 V HA 0.350 4.451 4.120 -0.031 0.000 0.306 189 V C -2.126 174.039 176.094 0.117 0.000 1.103 189 V CA -1.361 60.996 62.300 0.094 0.000 1.159 189 V CB -0.481 31.439 31.823 0.162 0.000 1.036 189 V HN 0.620 nan 8.190 nan 0.000 0.487 190 P HA 0.190 nan 4.420 nan 0.000 0.262 190 P C -0.526 176.954 177.300 0.300 0.000 1.182 190 P CA 0.611 63.840 63.100 0.216 0.000 0.761 190 P CB 0.381 32.231 31.700 0.251 0.000 0.795 191 S N 2.446 118.247 115.700 0.169 0.000 2.578 191 S HA 0.870 5.321 4.470 -0.031 0.000 0.301 191 S C -0.609 174.096 174.600 0.176 0.000 1.091 191 S CA -0.408 57.809 58.200 0.028 0.000 1.032 191 S CB 0.660 63.794 63.200 -0.111 0.000 1.064 191 S HN 0.421 nan 8.310 nan 0.000 0.508 192 F N -0.367 119.653 119.950 0.117 0.000 2.650 192 F HA 0.585 5.093 4.527 -0.031 0.000 0.310 192 F C -1.213 174.679 175.800 0.153 0.000 1.112 192 F CA -1.444 56.619 58.000 0.105 0.000 0.986 192 F CB 0.328 39.382 39.000 0.090 0.000 1.285 192 F HN 0.379 nan 8.300 nan 0.000 0.440 193 L N 3.306 124.697 121.223 0.279 0.000 2.490 193 L HA 0.150 4.471 4.340 -0.031 0.000 0.274 193 L C -0.085 177.054 176.870 0.449 0.000 1.201 193 L CA 0.518 55.518 54.840 0.268 0.000 0.869 193 L CB 0.473 42.630 42.059 0.163 0.000 1.123 193 L HN 0.854 nan 8.230 nan 0.000 0.484 194 Y N 2.877 123.361 120.300 0.307 0.000 2.506 194 Y HA 0.302 4.834 4.550 -0.031 0.000 0.287 194 Y C 0.582 176.590 175.900 0.179 0.000 1.147 194 Y CA 0.410 58.713 58.100 0.339 0.000 1.241 194 Y CB 0.492 39.230 38.460 0.463 0.000 1.279 194 Y HN 0.699 nan 8.280 nan 0.000 0.527 195 Q N 1.016 120.966 119.800 0.251 0.000 2.327 195 Q HA 0.271 4.593 4.340 -0.031 0.000 0.265 195 Q C -1.849 174.227 176.000 0.126 0.000 0.993 195 Q CA -0.608 55.263 55.803 0.114 0.000 0.885 195 Q CB 1.944 30.770 28.738 0.147 0.000 1.379 195 Q HN 0.284 nan 8.270 nan 0.000 0.408 196 Q N 1.539 121.382 119.800 0.072 0.000 2.257 196 Q HA 0.280 4.601 4.340 -0.031 0.000 0.262 196 Q C -0.935 175.098 176.000 0.056 0.000 0.997 196 Q CA -0.562 55.281 55.803 0.066 0.000 0.873 196 Q CB 1.241 30.006 28.738 0.046 0.000 1.312 196 Q HN 0.723 nan 8.270 nan 0.000 0.450 197 D N 0.251 120.686 120.400 0.058 0.000 2.708 197 D HA -0.145 4.476 4.640 -0.031 0.000 0.236 197 D C -0.854 175.475 176.300 0.048 0.000 1.146 197 D CA 0.512 54.542 54.000 0.050 0.000 0.662 197 D CB -1.340 39.483 40.800 0.038 0.000 1.059 197 D HN 0.146 nan 8.370 nan 0.000 0.428 198 V N 0.968 120.917 119.914 0.058 0.000 2.470 198 V HA 0.127 4.228 4.120 -0.031 0.000 0.276 198 V C 1.157 177.279 176.094 0.047 0.000 1.040 198 V CA -0.597 61.736 62.300 0.054 0.000 1.008 198 V CB 1.444 33.307 31.823 0.067 0.000 0.990 198 V HN 0.195 nan 8.190 nan 0.000 0.477 199 V N 5.125 125.063 119.914 0.040 0.000 2.432 199 V HA 0.624 4.725 4.120 -0.031 0.000 0.271 199 V C -0.212 175.904 176.094 0.037 0.000 1.046 199 V CA -0.264 62.058 62.300 0.037 0.000 0.945 199 V CB 1.275 33.117 31.823 0.032 0.000 0.992 199 V HN 0.477 nan 8.190 nan 0.000 0.471 200 V N 5.596 125.533 119.914 0.038 0.000 2.448 200 V HA 0.415 4.516 4.120 -0.031 0.000 0.295 200 V C 0.089 176.207 176.094 0.041 0.000 1.025 200 V CA -0.597 61.726 62.300 0.038 0.000 0.859 200 V CB 1.692 33.536 31.823 0.036 0.000 0.988 200 V HN 0.804 nan 8.190 nan 0.000 0.431 201 V N 6.411 126.350 119.914 0.041 0.000 2.353 201 V HA 0.375 4.476 4.120 -0.031 0.000 0.264 201 V C -0.111 176.016 176.094 0.056 0.000 1.049 201 V CA -0.320 62.007 62.300 0.046 0.000 0.896 201 V CB 0.756 32.602 31.823 0.037 0.000 1.025 201 V HN 0.515 nan 8.190 nan 0.000 0.475 202 L N 8.149 129.418 121.223 0.076 0.000 2.352 202 L HA 0.682 5.004 4.340 -0.031 0.000 0.269 202 L C -1.917 175.018 176.870 0.109 0.000 1.034 202 L CA -2.101 52.802 54.840 0.106 0.000 0.806 202 L CB 1.215 43.365 42.059 0.151 0.000 1.244 202 L HN 0.370 nan 8.230 nan 0.000 0.447 203 P HA 0.099 nan 4.420 nan 0.000 0.272 203 P C -0.857 176.469 177.300 0.043 0.000 1.240 203 P CA -0.560 62.579 63.100 0.065 0.000 0.791 203 P CB 0.352 32.083 31.700 0.053 0.000 0.978 204 K N 1.519 121.906 120.400 -0.021 0.000 2.518 204 K HA 0.000 4.301 4.320 -0.031 0.000 0.276 204 K C -1.198 175.265 176.600 -0.229 0.000 0.974 204 K CA -0.552 55.673 56.287 -0.103 0.000 0.986 204 K CB -0.369 32.082 32.500 -0.082 0.000 0.901 204 K HN 0.437 nan 8.250 nan 0.000 0.497 205 P HA -0.054 nan 4.420 nan 0.000 0.249 205 P C -0.064 177.023 177.300 -0.355 0.000 1.241 205 P CA 0.858 63.708 63.100 -0.417 0.000 0.781 205 P CB 0.180 31.597 31.700 -0.471 0.000 1.088 206 Y N 0.399 120.704 120.300 0.009 0.000 2.343 206 Y HA 0.268 4.799 4.550 -0.031 0.000 0.294 206 Y C 2.149 178.055 175.900 0.010 0.000 1.122 206 Y CA 0.712 58.818 58.100 0.010 0.000 1.173 206 Y CB -1.088 37.381 38.460 0.014 0.000 1.077 206 Y HN 0.094 nan 8.280 nan 0.000 0.542 207 G N 0.635 109.519 108.800 0.139 0.000 2.564 207 G HA2 -0.342 3.599 3.960 -0.031 0.000 0.273 207 G HA3 -0.342 3.599 3.960 -0.031 0.000 0.273 207 G C -0.246 174.707 174.900 0.089 0.000 1.242 207 G CA 0.023 45.174 45.100 0.085 0.000 0.951 207 G HN 0.295 nan 8.290 nan 0.000 0.564 208 E N -0.835 119.403 120.200 0.063 0.000 2.338 208 E HA 0.492 4.823 4.350 -0.031 0.000 0.272 208 E C -0.379 176.254 176.600 0.055 0.000 1.029 208 E CA -0.063 56.368 56.400 0.053 0.000 0.872 208 E CB 1.509 31.233 29.700 0.040 0.000 1.015 208 E HN 0.592 nan 8.360 nan 0.000 0.417 209 V N 3.912 123.855 119.914 0.048 0.000 2.841 209 V HA 0.401 4.502 4.120 -0.031 0.000 0.310 209 V C -1.100 175.016 176.094 0.037 0.000 1.090 209 V CA -0.691 61.633 62.300 0.040 0.000 0.930 209 V CB 2.133 33.975 31.823 0.031 0.000 1.014 209 V HN 0.619 nan 8.190 nan 0.000 0.425 210 R N 3.814 124.336 120.500 0.037 0.000 2.338 210 R HA 0.815 5.136 4.340 -0.031 0.000 0.317 210 R C -1.106 175.226 176.300 0.054 0.000 0.968 210 R CA -0.280 55.846 56.100 0.044 0.000 0.849 210 R CB 1.715 32.040 30.300 0.041 0.000 1.128 210 R HN 0.725 nan 8.270 nan 0.000 0.448 211 V N -0.266 119.687 119.914 0.065 0.000 3.102 211 V HA 0.624 4.725 4.120 -0.031 0.000 0.312 211 V C -1.223 174.929 176.094 0.097 0.000 1.135 211 V CA -1.044 61.308 62.300 0.086 0.000 1.022 211 V CB 2.368 34.243 31.823 0.086 0.000 1.056 211 V HN 0.646 nan 8.190 nan 0.000 0.436 212 D N 1.499 121.968 120.400 0.115 0.000 2.198 212 D HA 0.653 5.274 4.640 -0.031 0.000 0.247 212 D C -0.559 175.836 176.300 0.158 0.000 1.010 212 D CA -0.033 54.041 54.000 0.123 0.000 0.880 212 D CB 2.285 43.146 40.800 0.102 0.000 1.209 212 D HN 0.655 nan 8.370 nan 0.000 0.451 213 I N 1.237 121.926 120.570 0.199 0.000 2.354 213 I HA 0.578 4.730 4.170 -0.031 0.000 0.292 213 I C -0.103 176.213 176.117 0.331 0.000 0.989 213 I CA -0.539 60.915 61.300 0.257 0.000 1.188 213 I CB 1.526 39.677 38.000 0.251 0.000 1.342 213 I HN 0.284 nan 8.210 nan 0.000 0.457 214 A N 5.938 128.952 122.820 0.323 0.000 2.539 214 A HA 0.715 5.016 4.320 -0.031 0.000 0.296 214 A C -1.613 176.082 177.584 0.185 0.000 1.073 214 A CA -0.441 51.741 52.037 0.241 0.000 0.700 214 A CB 1.504 20.555 19.000 0.086 0.000 1.296 214 A HN 0.551 nan 8.150 nan 0.000 0.405 215 F N 1.569 121.294 119.950 -0.376 0.000 2.415 215 F HA 0.607 5.115 4.527 -0.032 0.000 0.348 215 F C 0.849 176.356 175.800 -0.489 0.000 1.119 215 F CA 0.135 57.696 58.000 -0.731 0.000 1.069 215 F CB 1.881 39.878 39.000 -1.672 0.000 1.124 215 F HN 0.574 nan 8.300 nan 0.000 0.472 216 G N 2.255 110.544 108.800 -0.852 0.000 4.238 216 G HA2 0.432 4.373 3.960 -0.031 0.000 0.292 216 G HA3 0.432 4.373 3.960 -0.031 0.000 0.292 216 G C 0.674 175.129 174.900 -0.742 0.000 1.036 216 G CA 0.085 44.800 45.100 -0.641 0.000 0.812 216 G HN 1.474 nan 8.290 nan 0.000 0.489 217 G N 0.162 108.041 108.800 -1.535 0.000 2.391 217 G HA2 -0.213 3.728 3.960 -0.031 0.000 0.204 217 G HA3 -0.213 3.728 3.960 -0.031 0.000 0.204 217 G C 0.040 174.526 174.900 -0.689 0.000 1.012 217 G CA -0.197 44.384 45.100 -0.865 0.000 0.651 217 G HN 0.455 nan 8.290 nan 0.000 0.494 218 N N -0.227 118.080 118.700 -0.656 0.000 2.312 218 N HA 0.598 5.319 4.740 -0.031 0.000 0.296 218 N C -1.115 174.228 175.510 -0.278 0.000 1.193 218 N CA -0.578 52.286 53.050 -0.309 0.000 0.773 218 N CB 1.323 39.628 38.487 -0.304 0.000 1.435 218 N HN 0.063 nan 8.380 nan 0.000 0.484 219 F N 0.900 120.899 119.950 0.082 0.000 2.504 219 F HA 0.265 4.773 4.527 -0.031 0.000 0.369 219 F C 0.212 175.925 175.800 -0.144 0.000 1.082 219 F CA 0.048 58.095 58.000 0.078 0.000 1.216 219 F CB 0.302 39.328 39.000 0.043 0.000 1.108 219 F HN 0.268 nan 8.300 nan 0.000 0.554 220 F N 2.050 122.104 119.950 0.174 0.000 2.508 220 F HA 0.617 5.125 4.527 -0.032 0.000 0.325 220 F C 0.134 176.002 175.800 0.113 0.000 1.090 220 F CA -0.976 57.081 58.000 0.095 0.000 0.945 220 F CB 1.579 40.593 39.000 0.025 0.000 1.156 220 F HN 0.419 nan 8.300 nan 0.000 0.463 221 A N 4.642 127.609 122.820 0.245 0.000 2.260 221 A HA 0.709 5.010 4.320 -0.031 0.000 0.308 221 A C -0.619 177.101 177.584 0.226 0.000 1.254 221 A CA -0.448 51.705 52.037 0.194 0.000 0.874 221 A CB -0.028 19.042 19.000 0.116 0.000 1.153 221 A HN 0.712 nan 8.150 nan 0.000 0.527 222 I N 2.929 123.620 120.570 0.201 0.000 2.339 222 I HA 0.477 4.628 4.170 -0.031 0.000 0.290 222 I C -0.537 175.711 176.117 0.218 0.000 0.994 222 I CA -0.656 60.768 61.300 0.207 0.000 1.191 222 I CB 1.625 39.704 38.000 0.132 0.000 1.343 222 I HN 0.372 nan 8.210 nan 0.000 0.458 223 V N 8.785 128.838 119.914 0.231 0.000 2.733 223 V HA 0.524 4.625 4.120 -0.031 0.000 0.306 223 V C -2.501 173.529 176.094 -0.106 0.000 1.084 223 V CA -2.082 60.276 62.300 0.098 0.000 0.905 223 V CB 2.926 34.768 31.823 0.032 0.000 1.010 223 V HN 0.451 nan 8.190 nan 0.000 0.424 224 P HA 0.233 nan 4.420 nan 0.000 0.271 224 P C 0.471 177.563 177.300 -0.347 0.000 1.216 224 P CA 0.215 62.876 63.100 -0.731 0.000 0.771 224 P CB 1.260 32.668 31.700 -0.487 0.000 0.864 225 A N 4.118 126.749 122.820 -0.315 0.000 1.978 225 A HA -0.245 4.056 4.320 -0.031 0.000 0.220 225 A C 1.996 179.525 177.584 -0.092 0.000 1.170 225 A CA 1.943 53.894 52.037 -0.143 0.000 0.636 225 A CB -1.196 17.747 19.000 -0.095 0.000 0.810 225 A HN 0.704 nan 8.150 nan 0.000 0.448 226 E N -0.128 120.007 120.200 -0.108 0.000 2.130 226 E HA -0.305 4.026 4.350 -0.031 0.000 0.196 226 E C 1.785 178.370 176.600 -0.026 0.000 0.998 226 E CA 1.527 57.896 56.400 -0.051 0.000 0.806 226 E CB -0.489 29.181 29.700 -0.050 0.000 0.738 226 E HN 0.748 nan 8.360 nan 0.000 0.459 227 Q N 0.122 119.897 119.800 -0.043 0.000 2.291 227 Q HA -0.021 4.300 4.340 -0.031 0.000 0.205 227 Q C 2.170 178.189 176.000 0.033 0.000 0.970 227 Q CA 0.911 56.710 55.803 -0.006 0.000 0.876 227 Q CB 0.074 28.802 28.738 -0.016 0.000 0.935 227 Q HN 0.463 nan 8.270 nan 0.000 0.455 228 L N -1.158 120.080 121.223 0.026 0.000 2.567 228 L HA 0.168 4.489 4.340 -0.031 0.000 0.225 228 L C 1.231 178.220 176.870 0.198 0.000 1.119 228 L CA 0.395 55.294 54.840 0.098 0.000 0.871 228 L CB 0.092 42.124 42.059 -0.045 0.000 1.036 228 L HN 0.301 nan 8.230 nan 0.000 0.459 229 G N 1.662 110.522 108.800 0.100 0.000 2.148 229 G HA2 -0.283 3.658 3.960 -0.031 0.000 0.254 229 G HA3 -0.283 3.658 3.960 -0.031 0.000 0.254 229 G C 0.240 175.185 174.900 0.075 0.000 0.981 229 G CA 0.581 45.729 45.100 0.081 0.000 0.670 229 G HN 0.462 nan 8.290 nan 0.000 0.528 230 I N -1.993 118.620 120.570 0.071 0.000 2.647 230 I HA 0.695 4.846 4.170 -0.031 0.000 0.295 230 I C -0.425 175.705 176.117 0.022 0.000 1.078 230 I CA -1.405 59.928 61.300 0.054 0.000 1.048 230 I CB 2.112 40.162 38.000 0.083 0.000 1.239 230 I HN 0.047 nan 8.210 nan 0.000 0.421 231 D N 5.451 125.861 120.400 0.017 0.000 2.340 231 D HA 0.377 4.998 4.640 -0.031 0.000 0.251 231 D C -0.193 176.111 176.300 0.007 0.000 1.080 231 D CA -0.461 53.544 54.000 0.008 0.000 0.971 231 D CB 1.835 42.641 40.800 0.011 0.000 1.137 231 D HN 0.601 nan 8.370 nan 0.000 0.475 232 I N 1.286 121.860 120.570 0.005 0.000 2.421 232 I HA 0.181 4.332 4.170 -0.031 0.000 0.291 232 I C 0.350 176.468 176.117 0.001 0.000 1.089 232 I CA 0.237 61.539 61.300 0.003 0.000 1.354 232 I CB -0.030 37.975 38.000 0.007 0.000 1.413 232 I HN 0.484 nan 8.210 nan 0.000 0.513 233 S N 3.775 119.474 115.700 -0.002 0.000 2.587 233 S HA 0.245 4.697 4.470 -0.031 0.000 0.269 233 S C 0.466 175.061 174.600 -0.007 0.000 1.154 233 S CA -0.456 57.742 58.200 -0.005 0.000 0.824 233 S CB 1.447 64.647 63.200 -0.001 0.000 1.118 233 S HN 0.399 nan 8.310 nan 0.000 0.462 234 V N -0.191 119.715 119.914 -0.012 0.000 2.594 234 V HA -0.112 3.990 4.120 -0.031 0.000 0.253 234 V C 2.039 178.128 176.094 -0.008 0.000 1.069 234 V CA 2.088 64.379 62.300 -0.014 0.000 1.082 234 V CB -1.560 30.251 31.823 -0.020 0.000 0.680 234 V HN 0.806 nan 8.190 nan 0.000 0.469 235 Q N 1.782 121.579 119.800 -0.004 0.000 2.124 235 Q HA -0.100 4.221 4.340 -0.031 0.000 0.202 235 Q C 1.901 177.906 176.000 0.008 0.000 0.977 235 Q CA 2.384 58.188 55.803 0.001 0.000 0.850 235 Q CB -0.791 27.948 28.738 0.002 0.000 0.901 235 Q HN 0.865 nan 8.270 nan 0.000 0.429 236 N N -0.559 118.147 118.700 0.010 0.000 2.270 236 N HA 0.061 4.782 4.740 -0.031 0.000 0.198 236 N C 0.804 176.325 175.510 0.018 0.000 1.117 236 N CA -0.251 52.812 53.050 0.020 0.000 0.845 236 N CB 0.215 38.717 38.487 0.024 0.000 0.980 236 N HN 0.045 nan 8.380 nan 0.000 0.486 237 L N 0.620 121.847 121.223 0.007 0.000 2.046 237 L HA -0.059 4.262 4.340 -0.031 0.000 0.208 237 L C 1.987 178.860 176.870 0.004 0.000 1.077 237 L CA 1.781 56.620 54.840 -0.000 0.000 0.747 237 L CB -0.720 41.333 42.059 -0.010 0.000 0.896 237 L HN 0.005 nan 8.230 nan 0.000 0.432 238 S N -0.680 115.027 115.700 0.012 0.000 2.382 238 S HA -0.159 4.292 4.470 -0.031 0.000 0.228 238 S C 2.013 176.639 174.600 0.044 0.000 1.027 238 S CA 1.292 59.505 58.200 0.021 0.000 0.991 238 S CB -0.198 63.017 63.200 0.026 0.000 0.823 238 S HN 0.456 nan 8.310 nan 0.000 0.469 239 R N 0.476 121.012 120.500 0.060 0.000 2.090 239 R HA 0.137 4.458 4.340 -0.031 0.000 0.228 239 R C 2.151 178.491 176.300 0.067 0.000 1.110 239 R CA 0.778 56.944 56.100 0.110 0.000 0.973 239 R CB -0.332 30.052 30.300 0.140 0.000 0.869 239 R HN 0.328 nan 8.270 nan 0.000 0.440 240 L N 0.640 121.877 121.223 0.023 0.000 2.046 240 L HA -0.226 4.095 4.340 -0.031 0.000 0.208 240 L C 2.486 179.338 176.870 -0.031 0.000 1.077 240 L CA 1.494 56.322 54.840 -0.020 0.000 0.747 240 L CB -0.447 41.604 42.059 -0.012 0.000 0.896 240 L HN 0.238 nan 8.230 nan 0.000 0.432 241 Q N -0.126 119.665 119.800 -0.015 0.000 2.061 241 Q HA -0.263 4.058 4.340 -0.031 0.000 0.204 241 Q C 2.178 178.167 176.000 -0.019 0.000 0.984 241 Q CA 1.889 57.676 55.803 -0.027 0.000 0.846 241 Q CB -0.163 28.554 28.738 -0.034 0.000 0.902 241 Q HN 0.541 nan 8.270 nan 0.000 0.421 242 E N 0.441 120.653 120.200 0.020 0.000 2.031 242 E HA -0.201 4.130 4.350 -0.031 0.000 0.193 242 E C 2.008 178.617 176.600 0.016 0.000 0.994 242 E CA 0.989 57.428 56.400 0.066 0.000 0.800 242 E CB -0.193 29.596 29.700 0.148 0.000 0.752 242 E HN 0.366 nan 8.360 nan 0.000 0.447 243 A N 1.050 123.812 122.820 -0.097 0.000 1.940 243 A HA -0.161 4.140 4.320 -0.031 0.000 0.219 243 A C 2.396 179.863 177.584 -0.195 0.000 1.176 243 A CA 1.887 53.705 52.037 -0.364 0.000 0.631 243 A CB -1.176 17.407 19.000 -0.696 0.000 0.814 243 A HN 0.385 nan 8.150 nan 0.000 0.446 244 G N -0.772 107.965 108.800 -0.104 0.000 2.408 244 G HA2 -0.179 3.762 3.960 -0.031 0.000 0.217 244 G HA3 -0.179 3.762 3.960 -0.031 0.000 0.217 244 G C 1.467 176.352 174.900 -0.025 0.000 1.150 244 G CA 1.253 46.324 45.100 -0.048 0.000 0.776 244 G HN 0.534 nan 8.290 nan 0.000 0.542 245 E N 0.563 120.750 120.200 -0.021 0.000 2.051 245 E HA -0.025 4.307 4.350 -0.031 0.000 0.192 245 E C 2.582 179.194 176.600 0.020 0.000 0.991 245 E CA 0.672 57.069 56.400 -0.005 0.000 0.799 245 E CB -0.472 29.221 29.700 -0.010 0.000 0.748 245 E HN 0.422 nan 8.360 nan 0.000 0.449 246 L N -0.107 121.134 121.223 0.029 0.000 2.012 246 L HA -0.202 4.119 4.340 -0.031 0.000 0.210 246 L C 2.451 179.335 176.870 0.024 0.000 1.073 246 L CA 0.954 55.823 54.840 0.048 0.000 0.748 246 L CB -0.611 41.487 42.059 0.065 0.000 0.891 246 L HN 0.260 nan 8.230 nan 0.000 0.431 247 L N 0.084 121.302 121.223 -0.009 0.000 2.017 247 L HA -0.204 4.117 4.340 -0.031 0.000 0.208 247 L C 2.729 179.607 176.870 0.013 0.000 1.073 247 L CA 1.722 56.559 54.840 -0.004 0.000 0.745 247 L CB -0.751 41.292 42.059 -0.026 0.000 0.894 247 L HN 0.144 nan 8.230 nan 0.000 0.432 248 R N -1.365 119.142 120.500 0.013 0.000 2.073 248 R HA -0.159 4.162 4.340 -0.031 0.000 0.234 248 R C 2.066 178.377 176.300 0.018 0.000 1.134 248 R CA 2.031 58.140 56.100 0.016 0.000 0.952 248 R CB -0.412 29.896 30.300 0.014 0.000 0.850 248 R HN 0.398 nan 8.270 nan 0.000 0.433 249 T N 0.645 115.214 114.554 0.025 0.000 2.652 249 T HA -0.196 4.135 4.350 -0.031 0.000 0.267 249 T C 1.570 176.288 174.700 0.030 0.000 1.039 249 T CA 1.836 63.955 62.100 0.031 0.000 1.153 249 T CB -0.311 68.584 68.868 0.046 0.000 0.863 249 T HN 0.343 nan 8.240 nan 0.000 0.428 250 E N 1.413 121.632 120.200 0.032 0.000 2.077 250 E HA -0.110 4.221 4.350 -0.031 0.000 0.193 250 E C 2.099 178.714 176.600 0.024 0.000 0.989 250 E CA 0.890 57.308 56.400 0.031 0.000 0.800 250 E CB -0.480 29.242 29.700 0.035 0.000 0.746 250 E HN 0.536 nan 8.360 nan 0.000 0.452 251 I N -0.407 120.176 120.570 0.021 0.000 2.546 251 I HA -0.124 4.028 4.170 -0.031 0.000 0.255 251 I C 1.067 177.185 176.117 0.002 0.000 1.163 251 I CA 1.523 62.832 61.300 0.015 0.000 1.457 251 I CB -0.982 37.028 38.000 0.018 0.000 1.092 251 I HN 0.015 nan 8.210 nan 0.000 0.434 252 N N 1.663 120.364 118.700 0.002 0.000 2.396 252 N HA -0.096 4.625 4.740 -0.031 0.000 0.180 252 N C 1.935 177.446 175.510 0.003 0.000 1.028 252 N CA 0.605 53.651 53.050 -0.006 0.000 0.893 252 N CB -0.267 38.221 38.487 0.001 0.000 0.967 252 N HN 0.523 nan 8.380 nan 0.000 0.440 253 R N 0.516 121.023 120.500 0.012 0.000 2.075 253 R HA -0.006 4.316 4.340 -0.031 0.000 0.226 253 R C 1.920 178.228 176.300 0.014 0.000 1.114 253 R CA 1.481 57.590 56.100 0.015 0.000 0.972 253 R CB 0.137 30.450 30.300 0.021 0.000 0.869 253 R HN 0.251 nan 8.270 nan 0.000 0.437 254 S N -1.488 114.220 115.700 0.014 0.000 2.502 254 S HA 0.162 4.613 4.470 -0.031 0.000 0.215 254 S C 0.287 174.896 174.600 0.015 0.000 1.009 254 S CA -0.493 57.717 58.200 0.016 0.000 0.908 254 S CB 0.943 64.155 63.200 0.021 0.000 0.801 254 S HN -0.037 nan 8.310 nan 0.000 0.505 255 V N 2.767 122.687 119.914 0.010 0.000 2.524 255 V HA 0.477 4.578 4.120 -0.031 0.000 0.297 255 V C -1.105 174.982 176.094 -0.011 0.000 1.035 255 V CA -0.857 61.450 62.300 0.011 0.000 0.867 255 V CB 1.957 33.791 31.823 0.018 0.000 1.004 255 V HN 0.139 nan 8.190 nan 0.000 0.426 256 K N 4.077 124.476 120.400 -0.002 0.000 2.211 256 K HA 0.617 4.918 4.320 -0.031 0.000 0.275 256 K C -0.320 176.259 176.600 -0.036 0.000 1.024 256 K CA -0.312 55.960 56.287 -0.024 0.000 0.887 256 K CB 2.111 34.610 32.500 -0.001 0.000 1.084 256 K HN 0.653 nan 8.250 nan 0.000 0.463 257 V N 0.196 120.004 119.914 -0.177 0.000 2.732 257 V HA 0.666 4.767 4.120 -0.031 0.000 0.310 257 V C -0.724 175.199 176.094 -0.285 0.000 1.053 257 V CA -0.768 61.283 62.300 -0.415 0.000 0.957 257 V CB 1.826 32.958 31.823 -1.152 0.000 1.018 257 V HN 0.697 nan 8.190 nan 0.000 0.452 258 Q N 1.617 121.315 119.800 -0.171 0.000 2.296 258 Q HA 0.298 4.619 4.340 -0.031 0.000 0.254 258 Q C -1.037 175.131 176.000 0.280 0.000 0.936 258 Q CA -0.261 55.592 55.803 0.083 0.000 0.834 258 Q CB 1.020 29.823 28.738 0.109 0.000 1.340 258 Q HN 1.083 nan 8.270 nan 0.000 0.428 259 H N 6.319 125.544 119.070 0.259 0.000 3.046 259 H HA 0.102 4.640 4.556 -0.031 0.000 0.303 259 H C -1.708 173.657 175.328 0.062 0.000 1.002 259 H CA -0.943 55.200 56.048 0.158 0.000 1.460 259 H CB 1.279 30.930 29.762 -0.185 0.000 1.493 259 H HN 0.548 nan 8.280 nan 0.000 0.559 260 P HA -0.043 nan 4.420 nan 0.000 0.233 260 P C 0.439 177.811 177.300 0.121 0.000 1.167 260 P CA 0.857 63.993 63.100 0.060 0.000 0.770 260 P CB 0.561 32.207 31.700 -0.090 0.000 0.837 261 Q N -1.162 118.839 119.800 0.336 0.000 2.316 261 Q HA 0.279 4.601 4.340 -0.031 0.000 0.235 261 Q C 0.411 176.444 176.000 0.055 0.000 0.863 261 Q CA 0.437 56.348 55.803 0.181 0.000 0.939 261 Q CB 0.410 29.260 28.738 0.185 0.000 1.108 261 Q HN 0.202 nan 8.270 nan 0.000 0.522 262 L N 1.217 122.405 121.223 -0.058 0.000 2.388 262 L HA 0.364 4.685 4.340 -0.031 0.000 0.267 262 L C -2.043 174.740 176.870 -0.146 0.000 0.995 262 L CA -1.711 52.994 54.840 -0.224 0.000 0.864 262 L CB 1.905 43.580 42.059 -0.639 0.000 1.216 262 L HN -0.100 nan 8.230 nan 0.000 0.430 263 P HA -0.207 nan 4.420 nan 0.000 0.216 263 P C 1.386 178.707 177.300 0.034 0.000 1.150 263 P CA 1.290 64.412 63.100 0.036 0.000 0.837 263 P CB -0.059 31.681 31.700 0.066 0.000 0.786 264 H N -1.044 118.034 119.070 0.013 0.000 2.545 264 H HA 0.028 4.565 4.556 -0.031 0.000 0.282 264 H C 0.427 175.788 175.328 0.055 0.000 1.020 264 H CA 0.399 56.462 56.048 0.024 0.000 1.243 264 H CB -0.776 28.990 29.762 0.007 0.000 1.377 264 H HN 0.163 nan 8.280 nan 0.000 0.581 265 I N 3.586 123.954 120.570 -0.337 0.000 2.287 265 I HA 0.074 4.226 4.170 -0.031 0.000 0.290 265 I C 0.259 176.452 176.117 0.127 0.000 1.069 265 I CA -0.096 61.134 61.300 -0.116 0.000 1.237 265 I CB 0.411 38.270 38.000 -0.235 0.000 1.418 265 I HN 0.379 nan 8.210 nan 0.000 0.481 266 N N 3.277 122.049 118.700 0.121 0.000 2.286 266 N HA 0.081 4.802 4.740 -0.031 0.000 0.245 266 N C -0.370 175.136 175.510 -0.007 0.000 1.363 266 N CA -0.393 52.686 53.050 0.048 0.000 0.822 266 N CB 0.964 39.473 38.487 0.037 0.000 1.345 266 N HN 0.495 nan 8.380 nan 0.000 0.494 267 T N -2.287 112.295 114.554 0.048 0.000 2.896 267 T HA 0.466 4.797 4.350 -0.031 0.000 0.297 267 T C -0.499 174.228 174.700 0.045 0.000 1.108 267 T CA -0.597 61.508 62.100 0.008 0.000 1.004 267 T CB 2.362 71.258 68.868 0.047 0.000 1.159 267 T HN -0.115 nan 8.240 nan 0.000 0.499 268 V N 2.446 122.351 119.914 -0.015 0.000 2.385 268 V HA 0.290 4.391 4.120 -0.031 0.000 0.269 268 V C -0.023 176.078 176.094 0.012 0.000 1.043 268 V CA -0.226 62.087 62.300 0.023 0.000 0.906 268 V CB 0.913 32.725 31.823 -0.018 0.000 0.995 268 V HN 0.962 nan 8.190 nan 0.000 0.467 269 D N 2.016 122.406 120.400 -0.018 0.000 2.423 269 D HA 0.182 4.804 4.640 -0.031 0.000 0.208 269 D C 0.174 176.421 176.300 -0.087 0.000 1.068 269 D CA 0.534 54.517 54.000 -0.027 0.000 0.860 269 D CB 0.600 41.399 40.800 -0.001 0.000 0.992 269 D HN 0.552 nan 8.370 nan 0.000 0.504 270 C N 0.399 119.537 119.300 -0.269 0.000 2.712 270 C HA 0.681 5.122 4.460 -0.031 0.000 0.308 270 C C -0.192 174.720 174.990 -0.130 0.000 1.201 270 C CA -0.916 57.909 59.018 -0.321 0.000 1.554 270 C CB 2.269 29.397 27.740 -1.020 0.000 2.117 270 C HN -0.135 nan 8.230 nan 0.000 0.480 271 V N 1.959 121.912 119.914 0.065 0.000 2.444 271 V HA 0.441 4.542 4.120 -0.031 0.000 0.294 271 V C -0.233 175.999 176.094 0.230 0.000 1.022 271 V CA -0.237 62.152 62.300 0.148 0.000 0.850 271 V CB 1.530 33.398 31.823 0.076 0.000 0.992 271 V HN 0.912 nan 8.190 nan 0.000 0.426 272 E N 5.353 125.732 120.200 0.298 0.000 2.092 272 E HA 0.534 4.865 4.350 -0.031 0.000 0.271 272 E C -1.197 175.522 176.600 0.198 0.000 0.919 272 E CA -0.507 56.039 56.400 0.243 0.000 0.760 272 E CB 1.085 30.917 29.700 0.221 0.000 1.106 272 E HN 0.656 nan 8.360 nan 0.000 0.408 273 I N 6.201 126.851 120.570 0.133 0.000 2.339 273 I HA 0.283 4.435 4.170 -0.031 0.000 0.290 273 I C -0.615 175.573 176.117 0.119 0.000 0.994 273 I CA -0.906 60.443 61.300 0.083 0.000 1.191 273 I CB 0.526 38.533 38.000 0.012 0.000 1.343 273 I HN 0.514 nan 8.210 nan 0.000 0.458 274 Y N 4.583 124.904 120.300 0.034 0.000 2.602 274 Y HA 0.998 5.529 4.550 -0.032 0.000 0.342 274 Y C -0.066 175.880 175.900 0.076 0.000 1.029 274 Y CA -0.823 57.318 58.100 0.069 0.000 1.080 274 Y CB 1.819 40.342 38.460 0.104 0.000 1.284 274 Y HN 0.578 nan 8.280 nan 0.000 0.485 275 G N 0.316 109.267 108.800 0.251 0.000 2.561 275 G HA2 0.531 4.472 3.960 -0.031 0.000 0.310 275 G HA3 0.531 4.472 3.960 -0.031 0.000 0.310 275 G C -3.445 171.686 174.900 0.386 0.000 1.292 275 G CA -1.730 43.486 45.100 0.194 0.000 0.811 275 G HN 0.470 nan 8.290 nan 0.000 0.482 276 P HA 0.263 nan 4.420 nan 0.000 0.271 276 P C -2.255 175.130 177.300 0.142 0.000 1.218 276 P CA -0.777 62.446 63.100 0.206 0.000 0.780 276 P CB 0.584 32.352 31.700 0.114 0.000 0.901 277 P HA 0.100 nan 4.420 nan 0.000 0.274 277 P C -0.010 177.300 177.300 0.017 0.000 1.237 277 P CA 0.088 63.212 63.100 0.040 0.000 0.793 277 P CB 0.852 32.534 31.700 -0.030 0.000 0.977 278 T N -1.144 113.415 114.554 0.009 0.000 3.045 278 T HA 0.019 4.350 4.350 -0.031 0.000 0.239 278 T C 0.958 175.650 174.700 -0.013 0.000 1.008 278 T CA 0.441 62.539 62.100 -0.002 0.000 1.143 278 T CB -0.457 68.409 68.868 -0.003 0.000 0.894 278 T HN 0.447 nan 8.240 nan 0.000 0.451 279 N N 3.074 121.763 118.700 -0.018 0.000 2.452 279 N HA 0.059 4.781 4.740 -0.031 0.000 0.266 279 N C -1.767 173.721 175.510 -0.038 0.000 1.175 279 N CA -1.597 51.438 53.050 -0.025 0.000 0.945 279 N CB 1.611 40.082 38.487 -0.026 0.000 1.063 279 N HN 0.093 nan 8.380 nan 0.000 0.472 280 P HA -0.104 nan 4.420 nan 0.000 0.225 280 P C 0.337 177.603 177.300 -0.057 0.000 1.148 280 P CA 1.095 64.168 63.100 -0.046 0.000 0.779 280 P CB 0.430 32.110 31.700 -0.034 0.000 0.780 281 E N -0.171 119.998 120.200 -0.052 0.000 2.347 281 E HA 0.067 4.398 4.350 -0.031 0.000 0.196 281 E C 0.891 177.435 176.600 -0.093 0.000 1.008 281 E CA 0.031 56.395 56.400 -0.059 0.000 0.852 281 E CB -0.053 29.622 29.700 -0.041 0.000 0.783 281 E HN 0.260 nan 8.360 nan 0.000 0.505 282 A N 0.621 123.379 122.820 -0.104 0.000 2.303 282 A HA 0.279 4.580 4.320 -0.031 0.000 0.317 282 A C 0.159 177.606 177.584 -0.229 0.000 1.149 282 A CA -0.529 51.417 52.037 -0.152 0.000 0.822 282 A CB 0.655 19.605 19.000 -0.083 0.000 1.131 282 A HN 0.023 nan 8.150 nan 0.000 0.493 283 N N -0.590 117.879 118.700 -0.386 0.000 2.207 283 N HA 0.131 4.852 4.740 -0.031 0.000 0.182 283 N C -0.707 174.387 175.510 -0.692 0.000 1.020 283 N CA 1.444 54.173 53.050 -0.535 0.000 0.858 283 N CB -0.065 38.044 38.487 -0.630 0.000 0.991 283 N HN 0.712 nan 8.380 nan 0.000 0.427 284 Y N -1.032 119.222 120.300 -0.077 0.000 2.670 284 Y HA 0.410 4.941 4.550 -0.032 0.000 0.334 284 Y C -0.567 175.494 175.900 0.268 0.000 1.185 284 Y CA -1.156 57.037 58.100 0.156 0.000 1.053 284 Y CB 1.343 39.975 38.460 0.288 0.000 1.298 284 Y HN -0.387 nan 8.280 nan 0.000 0.459 285 K N 1.313 121.983 120.400 0.450 0.000 2.203 285 K HA 0.622 4.923 4.320 -0.031 0.000 0.251 285 K C -1.415 175.290 176.600 0.176 0.000 0.944 285 K CA -0.558 55.862 56.287 0.220 0.000 0.829 285 K CB 1.703 34.276 32.500 0.121 0.000 1.125 285 K HN 0.923 nan 8.250 nan 0.000 0.430 286 N N -0.309 118.317 118.700 -0.123 0.000 2.610 286 N HA 0.438 5.159 4.740 -0.031 0.000 0.264 286 N C -2.041 173.381 175.510 -0.146 0.000 1.348 286 N CA -0.960 52.006 53.050 -0.139 0.000 0.819 286 N CB 2.170 40.443 38.487 -0.356 0.000 1.521 286 N HN 0.195 nan 8.380 nan 0.000 0.497 287 V N 0.940 120.816 119.914 -0.063 0.000 2.709 287 V HA 0.659 4.760 4.120 -0.031 0.000 0.308 287 V C -1.366 174.739 176.094 0.019 0.000 1.062 287 V CA -0.562 61.713 62.300 -0.041 0.000 0.901 287 V CB 1.740 33.550 31.823 -0.020 0.000 1.003 287 V HN 0.644 nan 8.190 nan 0.000 0.425 288 V N 7.509 127.458 119.914 0.058 0.000 2.398 288 V HA 0.542 4.643 4.120 -0.031 0.000 0.286 288 V C -0.281 175.968 176.094 0.258 0.000 1.026 288 V CA -0.606 61.796 62.300 0.170 0.000 0.868 288 V CB 1.626 33.566 31.823 0.194 0.000 0.982 288 V HN 0.646 nan 8.190 nan 0.000 0.443 289 I N 6.705 127.408 120.570 0.222 0.000 2.354 289 I HA 0.625 4.776 4.170 -0.031 0.000 0.292 289 I C -0.213 176.053 176.117 0.247 0.000 0.989 289 I CA -0.199 61.199 61.300 0.163 0.000 1.188 289 I CB 0.862 38.888 38.000 0.045 0.000 1.342 289 I HN 0.746 nan 8.210 nan 0.000 0.457 290 F N 2.588 122.527 119.950 -0.019 0.000 3.090 290 F HA 0.827 5.335 4.527 -0.032 0.000 0.324 290 F C 0.558 176.348 175.800 -0.016 0.000 1.189 290 F CA -0.265 57.720 58.000 -0.025 0.000 0.907 290 F CB 0.655 39.645 39.000 -0.017 0.000 1.445 290 F HN 0.754 nan 8.300 nan 0.000 0.500 291 G N 1.517 110.292 108.800 -0.042 0.000 2.582 291 G HA2 -0.357 3.584 3.960 -0.031 0.000 0.288 291 G HA3 -0.357 3.584 3.960 -0.031 0.000 0.288 291 G C -0.521 174.266 174.900 -0.188 0.000 1.247 291 G CA 0.532 45.531 45.100 -0.168 0.000 0.972 291 G HN 1.266 nan 8.290 nan 0.000 0.557 292 N N 2.269 120.835 118.700 -0.224 0.000 3.124 292 N HA 0.227 4.948 4.740 -0.031 0.000 0.284 292 N C 1.334 176.711 175.510 -0.222 0.000 1.209 292 N CA 0.747 53.682 53.050 -0.192 0.000 1.149 292 N CB -0.788 37.599 38.487 -0.166 0.000 1.434 292 N HN 0.941 nan 8.380 nan 0.000 0.529 293 R N 1.183 121.557 120.500 -0.210 0.000 2.916 293 R HA -0.310 4.011 4.340 -0.031 0.000 0.232 293 R C -0.587 175.572 176.300 -0.235 0.000 0.833 293 R CA 0.778 56.760 56.100 -0.197 0.000 0.566 293 R CB -2.013 28.204 30.300 -0.138 0.000 1.058 293 R HN 0.705 nan 8.270 nan 0.000 0.498 294 Q N 0.590 120.158 119.800 -0.385 0.000 2.256 294 Q HA 0.674 4.995 4.340 -0.031 0.000 0.232 294 Q C -0.554 175.216 176.000 -0.384 0.000 0.965 294 Q CA -0.448 55.109 55.803 -0.409 0.000 0.908 294 Q CB 1.574 29.990 28.738 -0.537 0.000 1.209 294 Q HN 0.448 nan 8.270 nan 0.000 0.489 295 A N 1.395 124.106 122.820 -0.182 0.000 2.355 295 A HA 0.326 4.627 4.320 -0.031 0.000 0.317 295 A C -1.181 176.471 177.584 0.113 0.000 1.094 295 A CA -0.766 51.270 52.037 -0.001 0.000 0.764 295 A CB 1.541 20.532 19.000 -0.014 0.000 1.230 295 A HN 0.803 nan 8.150 nan 0.000 0.448 296 D N 0.851 121.400 120.400 0.247 0.000 2.348 296 D HA 0.277 4.899 4.640 -0.031 0.000 0.253 296 D C 1.035 177.313 176.300 -0.036 0.000 1.161 296 D CA 0.027 54.100 54.000 0.123 0.000 0.876 296 D CB 0.928 41.743 40.800 0.026 0.000 1.160 296 D HN 0.437 nan 8.370 nan 0.000 0.459 297 R N 1.204 121.651 120.500 -0.087 0.000 2.193 297 R HA 0.038 4.359 4.340 -0.031 0.000 0.213 297 R C 1.022 177.212 176.300 -0.184 0.000 1.055 297 R CA 0.197 56.229 56.100 -0.113 0.000 0.995 297 R CB -0.147 30.101 30.300 -0.087 0.000 0.893 297 R HN 0.456 nan 8.270 nan 0.000 0.459 298 S N 0.179 115.719 115.700 -0.266 0.000 2.645 298 S HA 0.219 4.670 4.470 -0.031 0.000 0.266 298 S C -1.878 172.431 174.600 -0.486 0.000 1.258 298 S CA -1.287 56.659 58.200 -0.423 0.000 0.990 298 S CB 1.223 64.170 63.200 -0.422 0.000 0.967 298 S HN -0.166 nan 8.310 nan 0.000 0.556 299 P HA 0.128 nan 4.420 nan 0.000 0.234 299 P C 0.067 177.159 177.300 -0.347 0.000 1.167 299 P CA 0.318 63.071 63.100 -0.579 0.000 0.763 299 P CB -0.728 30.621 31.700 -0.585 0.000 0.835 300 C N -1.412 117.766 119.300 -0.203 0.000 1.583 300 C HA -0.059 4.382 4.460 -0.031 0.000 0.238 300 C C 1.992 177.109 174.990 0.212 0.000 0.598 300 C CA -0.279 58.750 59.018 0.018 0.000 2.989 300 C CB -1.854 25.846 27.740 -0.067 0.000 1.999 300 C HN 0.512 nan 8.230 nan 0.000 0.457 301 G N 4.037 112.999 108.800 0.271 0.000 2.394 301 G HA2 -0.030 3.911 3.960 -0.031 0.000 0.215 301 G HA3 -0.030 3.911 3.960 -0.031 0.000 0.215 301 G C 1.463 176.336 174.900 -0.046 0.000 1.165 301 G CA 1.823 46.986 45.100 0.104 0.000 0.784 301 G HN 1.633 nan 8.290 nan 0.000 0.535 302 T N -1.133 113.369 114.554 -0.086 0.000 2.821 302 T HA 0.077 4.408 4.350 -0.031 0.000 0.267 302 T C 2.428 176.894 174.700 -0.391 0.000 1.046 302 T CA 1.574 63.588 62.100 -0.142 0.000 1.139 302 T CB -0.479 68.376 68.868 -0.020 0.000 0.871 302 T HN 0.208 nan 8.240 nan 0.000 0.454 303 G N 0.856 109.365 108.800 -0.486 0.000 2.421 303 G HA2 -0.081 3.861 3.960 -0.031 0.000 0.217 303 G HA3 -0.081 3.861 3.960 -0.031 0.000 0.217 303 G C 1.651 176.325 174.900 -0.376 0.000 1.143 303 G CA 1.103 45.600 45.100 -1.006 0.000 0.784 303 G HN 0.519 nan 8.290 nan 0.000 0.541 304 T N 1.247 115.777 114.554 -0.040 0.000 2.777 304 T HA -0.080 4.251 4.350 -0.031 0.000 0.266 304 T C 2.862 177.509 174.700 -0.088 0.000 1.040 304 T CA 1.479 63.688 62.100 0.181 0.000 1.141 304 T CB -0.193 68.895 68.868 0.367 0.000 0.868 304 T HN 0.277 nan 8.240 nan 0.000 0.444 305 S N 1.611 117.214 115.700 -0.163 0.000 2.368 305 S HA -0.029 4.422 4.470 -0.031 0.000 0.225 305 S C 2.567 177.006 174.600 -0.269 0.000 1.030 305 S CA 0.956 59.033 58.200 -0.206 0.000 0.999 305 S CB -0.508 62.568 63.200 -0.206 0.000 0.844 305 S HN 0.586 nan 8.310 nan 0.000 0.459 306 A N 1.719 124.318 122.820 -0.368 0.000 1.898 306 A HA -0.086 4.215 4.320 -0.031 0.000 0.216 306 A C 2.025 179.434 177.584 -0.291 0.000 1.181 306 A CA 1.868 53.697 52.037 -0.346 0.000 0.620 306 A CB -0.499 18.217 19.000 -0.473 0.000 0.819 306 A HN 0.362 nan 8.150 nan 0.000 0.442 307 K N -0.088 120.111 120.400 -0.335 0.000 2.026 307 K HA -0.047 4.254 4.320 -0.031 0.000 0.208 307 K C 1.945 178.252 176.600 -0.488 0.000 1.048 307 K CA 2.026 58.077 56.287 -0.393 0.000 0.929 307 K CB -0.442 31.803 32.500 -0.426 0.000 0.713 307 K HN 0.494 nan 8.250 nan 0.000 0.439 308 M N -0.348 118.941 119.600 -0.517 0.000 2.159 308 M HA -0.119 4.342 4.480 -0.031 0.000 0.263 308 M C 2.213 178.377 176.300 -0.226 0.000 1.063 308 M CA 1.699 56.717 55.300 -0.470 0.000 1.110 308 M CB -0.370 32.007 32.600 -0.372 0.000 1.374 308 M HN 0.288 nan 8.290 nan 0.000 0.411 309 A N -0.102 122.614 122.820 -0.172 0.000 1.930 309 A HA -0.129 4.173 4.320 -0.031 0.000 0.217 309 A C 2.194 179.777 177.584 -0.003 0.000 1.175 309 A CA 2.113 54.117 52.037 -0.054 0.000 0.627 309 A CB -1.027 17.944 19.000 -0.048 0.000 0.815 309 A HN 0.437 nan 8.150 nan 0.000 0.443 310 T N 0.472 114.978 114.554 -0.079 0.000 2.737 310 T HA -0.063 4.268 4.350 -0.031 0.000 0.265 310 T C 1.836 176.491 174.700 -0.075 0.000 1.038 310 T CA 1.424 63.488 62.100 -0.061 0.000 1.144 310 T CB -0.380 68.423 68.868 -0.107 0.000 0.866 310 T HN 0.358 nan 8.240 nan 0.000 0.434 311 L N -0.392 120.740 121.223 -0.152 0.000 2.046 311 L HA -0.116 4.205 4.340 -0.031 0.000 0.208 311 L C 2.381 179.215 176.870 -0.061 0.000 1.077 311 L CA 1.602 56.360 54.840 -0.137 0.000 0.747 311 L CB -0.577 41.341 42.059 -0.236 0.000 0.896 311 L HN 0.285 nan 8.230 nan 0.000 0.432 312 Y N 0.629 120.852 120.300 -0.128 0.000 2.181 312 Y HA -0.303 4.228 4.550 -0.031 0.000 0.288 312 Y C 2.518 178.391 175.900 -0.045 0.000 1.146 312 Y CA 1.460 59.513 58.100 -0.078 0.000 1.164 312 Y CB -0.196 38.218 38.460 -0.075 0.000 0.982 312 Y HN 0.124 nan 8.280 nan 0.000 0.515 313 A N 0.269 123.141 122.820 0.086 0.000 1.940 313 A HA -0.203 4.099 4.320 -0.031 0.000 0.219 313 A C 1.979 179.530 177.584 -0.056 0.000 1.176 313 A CA 1.880 53.936 52.037 0.031 0.000 0.631 313 A CB -0.509 18.536 19.000 0.075 0.000 0.814 313 A HN 0.524 nan 8.150 nan 0.000 0.446 314 K N -1.087 119.274 120.400 -0.064 0.000 2.476 314 K HA 0.245 4.546 4.320 -0.031 0.000 0.196 314 K C 0.900 177.442 176.600 -0.096 0.000 1.025 314 K CA 0.404 56.652 56.287 -0.064 0.000 1.138 314 K CB -0.150 32.325 32.500 -0.042 0.000 0.860 314 K HN 0.641 nan 8.250 nan 0.000 0.515 315 G N 2.050 110.748 108.800 -0.171 0.000 2.160 315 G HA2 -0.269 3.672 3.960 -0.031 0.000 0.251 315 G HA3 -0.269 3.672 3.960 -0.031 0.000 0.251 315 G C 0.514 175.328 174.900 -0.143 0.000 1.008 315 G CA 0.187 45.169 45.100 -0.197 0.000 0.724 315 G HN 0.392 nan 8.290 nan 0.000 0.514 316 Q N -1.587 118.144 119.800 -0.115 0.000 2.247 316 Q HA 0.474 4.795 4.340 -0.031 0.000 0.211 316 Q C 0.232 176.216 176.000 -0.025 0.000 0.861 316 Q CA 0.183 55.956 55.803 -0.049 0.000 0.949 316 Q CB 1.175 29.904 28.738 -0.015 0.000 1.115 316 Q HN 0.498 nan 8.270 nan 0.000 0.507 317 L N 1.621 122.819 121.223 -0.042 0.000 2.455 317 L HA 0.376 4.697 4.340 -0.031 0.000 0.264 317 L C -0.807 176.110 176.870 0.079 0.000 0.968 317 L CA -0.610 54.255 54.840 0.041 0.000 0.827 317 L CB 1.931 44.028 42.059 0.064 0.000 1.317 317 L HN 0.053 nan 8.230 nan 0.000 0.407 318 R N 3.575 124.133 120.500 0.097 0.000 2.674 318 R HA 0.654 4.975 4.340 -0.031 0.000 0.266 318 R C -0.400 176.014 176.300 0.190 0.000 1.016 318 R CA -1.024 55.159 56.100 0.139 0.000 1.062 318 R CB 0.861 31.198 30.300 0.062 0.000 1.142 318 R HN 0.333 nan 8.270 nan 0.000 0.517 319 I N 1.441 122.136 120.570 0.208 0.000 2.752 319 I HA -0.042 4.109 4.170 -0.031 0.000 0.289 319 I C 1.518 177.671 176.117 0.060 0.000 1.197 319 I CA 1.795 63.159 61.300 0.106 0.000 1.432 319 I CB -0.032 38.015 38.000 0.079 0.000 1.359 319 I HN 1.126 nan 8.210 nan 0.000 0.571 320 G N 5.027 113.848 108.800 0.034 0.000 2.225 320 G HA2 -0.276 3.666 3.960 -0.031 0.000 0.254 320 G HA3 -0.276 3.666 3.960 -0.031 0.000 0.254 320 G C 0.418 175.338 174.900 0.034 0.000 0.988 320 G CA 0.260 45.375 45.100 0.026 0.000 0.625 320 G HN 0.665 nan 8.290 nan 0.000 0.527 321 E N 1.474 121.705 120.200 0.052 0.000 2.344 321 E HA 0.427 4.758 4.350 -0.031 0.000 0.270 321 E C 0.008 176.653 176.600 0.074 0.000 1.021 321 E CA 0.069 56.504 56.400 0.059 0.000 0.887 321 E CB 0.290 30.034 29.700 0.072 0.000 0.997 321 E HN 0.138 nan 8.360 nan 0.000 0.429 322 T N 5.081 119.673 114.554 0.064 0.000 2.794 322 T HA 0.175 4.506 4.350 -0.031 0.000 0.296 322 T C -0.709 174.066 174.700 0.125 0.000 0.949 322 T CA -0.108 62.037 62.100 0.076 0.000 1.101 322 T CB 0.015 68.903 68.868 0.032 0.000 0.905 322 T HN 0.306 nan 8.240 nan 0.000 0.516 323 F N 4.453 124.392 119.950 -0.017 0.000 2.443 323 F HA 0.630 5.138 4.527 -0.032 0.000 0.335 323 F C -0.885 174.913 175.800 -0.003 0.000 1.104 323 F CA -0.988 56.993 58.000 -0.032 0.000 1.013 323 F CB 1.089 40.053 39.000 -0.060 0.000 1.136 323 F HN 0.241 nan 8.300 nan 0.000 0.470 324 V N 6.913 126.423 119.914 -0.673 0.000 2.407 324 V HA 0.270 4.371 4.120 -0.031 0.000 0.291 324 V C -1.266 174.507 176.094 -0.534 0.000 1.018 324 V CA -0.816 61.261 62.300 -0.372 0.000 0.842 324 V CB 1.078 32.788 31.823 -0.190 0.000 0.996 324 V HN 0.588 nan 8.190 nan 0.000 0.426 325 Y N 3.548 123.660 120.300 -0.313 0.000 2.341 325 Y HA 0.502 5.033 4.550 -0.032 0.000 0.337 325 Y C 0.290 176.132 175.900 -0.097 0.000 1.014 325 Y CA -1.333 56.672 58.100 -0.158 0.000 1.111 325 Y CB 1.693 40.205 38.460 0.087 0.000 1.194 325 Y HN 0.738 nan 8.280 nan 0.000 0.462 326 E N 2.410 122.687 120.200 0.129 0.000 2.214 326 E HA 0.511 4.842 4.350 -0.031 0.000 0.274 326 E C -0.730 175.788 176.600 -0.137 0.000 0.977 326 E CA -0.498 55.885 56.400 -0.029 0.000 0.827 326 E CB 1.223 30.923 29.700 -0.001 0.000 1.130 326 E HN 0.659 nan 8.360 nan 0.000 0.394 327 S N 3.673 119.269 115.700 -0.174 0.000 2.745 327 S HA 0.249 4.701 4.470 -0.031 0.000 0.292 327 S C 1.311 175.842 174.600 -0.115 0.000 1.133 327 S CA -0.812 57.272 58.200 -0.194 0.000 0.998 327 S CB 0.898 63.954 63.200 -0.240 0.000 1.087 327 S HN 0.761 nan 8.310 nan 0.000 0.551 328 I N -0.179 120.330 120.570 -0.102 0.000 2.530 328 I HA -0.108 4.043 4.170 -0.031 0.000 0.257 328 I C 1.381 177.461 176.117 -0.061 0.000 1.179 328 I CA 1.184 62.444 61.300 -0.066 0.000 1.440 328 I CB -0.121 37.845 38.000 -0.056 0.000 1.087 328 I HN 0.601 nan 8.210 nan 0.000 0.440 329 L N 0.234 121.411 121.223 -0.077 0.000 2.607 329 L HA 0.292 4.613 4.340 -0.031 0.000 0.228 329 L C 1.361 178.195 176.870 -0.060 0.000 1.123 329 L CA 1.104 55.904 54.840 -0.067 0.000 0.890 329 L CB 0.012 42.024 42.059 -0.077 0.000 1.103 329 L HN 0.369 nan 8.230 nan 0.000 0.468 330 G N -1.542 107.219 108.800 -0.064 0.000 2.175 330 G HA2 -0.267 3.674 3.960 -0.031 0.000 0.244 330 G HA3 -0.267 3.674 3.960 -0.031 0.000 0.244 330 G C 0.534 175.400 174.900 -0.057 0.000 0.982 330 G CA 0.357 45.427 45.100 -0.051 0.000 0.641 330 G HN 0.372 nan 8.290 nan 0.000 0.527 331 S N 0.317 115.964 115.700 -0.088 0.000 2.572 331 S HA 0.619 5.070 4.470 -0.031 0.000 0.279 331 S C 0.401 174.926 174.600 -0.125 0.000 1.341 331 S CA 0.028 58.168 58.200 -0.100 0.000 1.043 331 S CB 1.148 64.249 63.200 -0.165 0.000 0.887 331 S HN 0.489 nan 8.310 nan 0.000 0.516 332 L N 2.635 123.820 121.223 -0.063 0.000 2.346 332 L HA 0.621 4.942 4.340 -0.031 0.000 0.274 332 L C -1.066 175.888 176.870 0.140 0.000 1.007 332 L CA -0.702 54.134 54.840 -0.006 0.000 0.818 332 L CB 0.996 43.074 42.059 0.033 0.000 1.284 332 L HN 0.455 nan 8.230 nan 0.000 0.424 333 F N 0.566 120.537 119.950 0.034 0.000 2.522 333 F HA 0.532 5.040 4.527 -0.032 0.000 0.324 333 F C -0.077 175.749 175.800 0.043 0.000 1.077 333 F CA -1.314 56.712 58.000 0.044 0.000 0.944 333 F CB 2.175 41.216 39.000 0.068 0.000 1.175 333 F HN 0.360 nan 8.300 nan 0.000 0.468 334 Q N 0.826 120.752 119.800 0.210 0.000 2.293 334 Q HA 0.672 4.993 4.340 -0.031 0.000 0.261 334 Q C -0.005 176.057 176.000 0.103 0.000 0.960 334 Q CA -0.549 55.322 55.803 0.115 0.000 0.882 334 Q CB 2.009 30.780 28.738 0.055 0.000 1.275 334 Q HN 0.796 nan 8.270 nan 0.000 0.445 335 G N 1.605 110.495 108.800 0.149 0.000 2.481 335 G HA2 0.812 4.753 3.960 -0.031 0.000 0.315 335 G HA3 0.812 4.753 3.960 -0.031 0.000 0.315 335 G C -0.990 173.968 174.900 0.097 0.000 1.231 335 G CA -0.752 44.420 45.100 0.119 0.000 0.968 335 G HN 0.402 nan 8.290 nan 0.000 0.482 336 R N 0.317 120.839 120.500 0.036 0.000 2.673 336 R HA 0.478 4.799 4.340 -0.031 0.000 0.281 336 R C -1.159 175.126 176.300 -0.026 0.000 0.991 336 R CA -0.836 55.276 56.100 0.020 0.000 0.896 336 R CB 2.835 33.141 30.300 0.009 0.000 1.201 336 R HN 0.345 nan 8.270 nan 0.000 0.457 337 V N 4.551 124.437 119.914 -0.046 0.000 2.455 337 V HA 0.125 4.226 4.120 -0.031 0.000 0.273 337 V C 1.103 177.139 176.094 -0.097 0.000 1.045 337 V CA 0.048 62.274 62.300 -0.124 0.000 0.976 337 V CB 1.074 32.750 31.823 -0.246 0.000 0.993 337 V HN 0.703 nan 8.190 nan 0.000 0.475 338 L N 4.012 125.177 121.223 -0.097 0.000 2.590 338 L HA 0.503 4.824 4.340 -0.031 0.000 0.227 338 L C 0.963 177.792 176.870 -0.068 0.000 1.099 338 L CA 0.495 55.299 54.840 -0.060 0.000 0.872 338 L CB 0.409 42.445 42.059 -0.040 0.000 1.088 338 L HN 0.807 nan 8.230 nan 0.000 0.479 339 G N 0.405 109.135 108.800 -0.116 0.000 2.667 339 G HA2 0.477 4.418 3.960 -0.031 0.000 0.294 339 G HA3 0.477 4.418 3.960 -0.031 0.000 0.294 339 G C -1.790 173.010 174.900 -0.166 0.000 1.467 339 G CA -0.417 44.624 45.100 -0.099 0.000 0.852 339 G HN 0.064 nan 8.290 nan 0.000 0.521 340 E N -0.577 119.557 120.200 -0.110 0.000 2.369 340 E HA 0.799 5.130 4.350 -0.031 0.000 0.270 340 E C -1.002 175.590 176.600 -0.012 0.000 0.909 340 E CA -0.999 55.346 56.400 -0.093 0.000 0.775 340 E CB 3.123 32.800 29.700 -0.038 0.000 1.270 340 E HN 0.451 nan 8.360 nan 0.000 0.445 341 E N 0.987 121.191 120.200 0.007 0.000 2.352 341 E HA 0.327 4.658 4.350 -0.031 0.000 0.280 341 E C -1.400 175.211 176.600 0.017 0.000 0.930 341 E CA -0.778 55.630 56.400 0.014 0.000 0.765 341 E CB 1.915 31.619 29.700 0.006 0.000 1.219 341 E HN 0.506 nan 8.360 nan 0.000 0.434 342 R N 3.130 123.638 120.500 0.013 0.000 2.407 342 R HA 0.516 4.837 4.340 -0.031 0.000 0.303 342 R C -0.445 175.847 176.300 -0.013 0.000 0.981 342 R CA -0.495 55.605 56.100 0.001 0.000 0.905 342 R CB 1.137 31.441 30.300 0.006 0.000 1.099 342 R HN 0.407 nan 8.270 nan 0.000 0.459 343 I N 4.863 125.414 120.570 -0.031 0.000 2.371 343 I HA 0.278 4.429 4.170 -0.031 0.000 0.282 343 I C -2.208 173.886 176.117 -0.037 0.000 1.031 343 I CA -2.413 58.865 61.300 -0.036 0.000 1.180 343 I CB 1.511 39.477 38.000 -0.056 0.000 1.336 343 I HN 0.248 nan 8.210 nan 0.000 0.467 344 P HA 0.083 nan 4.420 nan 0.000 0.268 344 P C 0.973 178.256 177.300 -0.027 0.000 1.204 344 P CA 0.564 63.650 63.100 -0.023 0.000 0.768 344 P CB 0.741 32.432 31.700 -0.015 0.000 0.842 345 G N 1.106 109.889 108.800 -0.029 0.000 2.162 345 G HA2 -0.196 3.745 3.960 -0.031 0.000 0.260 345 G HA3 -0.196 3.745 3.960 -0.031 0.000 0.260 345 G C -0.083 174.795 174.900 -0.037 0.000 0.976 345 G CA -0.024 45.059 45.100 -0.028 0.000 0.655 345 G HN 0.528 nan 8.290 nan 0.000 0.533 346 V N 1.862 121.746 119.914 -0.051 0.000 2.487 346 V HA 0.680 4.781 4.120 -0.031 0.000 0.298 346 V C 0.239 176.279 176.094 -0.089 0.000 1.028 346 V CA -0.411 61.848 62.300 -0.068 0.000 0.860 346 V CB 1.824 33.599 31.823 -0.080 0.000 0.991 346 V HN 0.560 nan 8.190 nan 0.000 0.427 347 K N 3.940 124.285 120.400 -0.092 0.000 2.395 347 K HA 0.921 5.222 4.320 -0.031 0.000 0.247 347 K C -0.950 175.562 176.600 -0.147 0.000 0.973 347 K CA -0.758 55.462 56.287 -0.112 0.000 0.828 347 K CB 2.670 35.117 32.500 -0.088 0.000 1.272 347 K HN 0.463 nan 8.250 nan 0.000 0.439 348 V N -3.236 116.563 119.914 -0.192 0.000 3.113 348 V HA 0.390 4.491 4.120 -0.031 0.000 0.316 348 V C -2.188 173.713 176.094 -0.321 0.000 1.125 348 V CA -2.310 59.798 62.300 -0.320 0.000 1.026 348 V CB 1.479 33.092 31.823 -0.350 0.000 1.080 348 V HN 0.547 nan 8.190 nan 0.000 0.444 349 P HA -0.130 nan 4.420 nan 0.000 0.216 349 P C 1.640 178.838 177.300 -0.169 0.000 1.150 349 P CA 1.417 64.350 63.100 -0.279 0.000 0.843 349 P CB 0.175 31.695 31.700 -0.301 0.000 0.787 350 V N -1.016 118.804 119.914 -0.157 0.000 2.759 350 V HA -0.085 4.016 4.120 -0.031 0.000 0.256 350 V C 0.401 176.466 176.094 -0.048 0.000 1.080 350 V CA 1.448 63.713 62.300 -0.060 0.000 1.101 350 V CB -1.200 30.623 31.823 -0.001 0.000 0.698 350 V HN 0.123 nan 8.190 nan 0.000 0.477 351 T N 2.598 117.110 114.554 -0.070 0.000 2.784 351 T HA 0.143 4.474 4.350 -0.031 0.000 0.291 351 T C 0.044 174.718 174.700 -0.044 0.000 0.942 351 T CA 0.064 62.132 62.100 -0.053 0.000 1.161 351 T CB 0.352 69.177 68.868 -0.071 0.000 0.885 351 T HN 0.407 nan 8.240 nan 0.000 0.534 352 K N 2.459 122.842 120.400 -0.029 0.000 2.258 352 K HA 0.117 4.418 4.320 -0.031 0.000 0.264 352 K C 0.805 177.391 176.600 -0.024 0.000 1.007 352 K CA -0.700 55.572 56.287 -0.024 0.000 0.941 352 K CB 0.505 32.994 32.500 -0.017 0.000 0.966 352 K HN 0.419 nan 8.250 nan 0.000 0.480 353 D N 1.254 121.641 120.400 -0.021 0.000 2.178 353 D HA -0.155 4.466 4.640 -0.031 0.000 0.201 353 D C 1.475 177.765 176.300 -0.016 0.000 0.980 353 D CA 1.222 55.210 54.000 -0.019 0.000 0.842 353 D CB -0.153 40.637 40.800 -0.016 0.000 0.948 353 D HN 0.629 nan 8.370 nan 0.000 0.472 354 A N 0.706 123.517 122.820 -0.014 0.000 2.168 354 A HA -0.076 4.225 4.320 -0.031 0.000 0.215 354 A C 0.875 178.452 177.584 -0.012 0.000 1.152 354 A CA 0.489 52.519 52.037 -0.012 0.000 0.716 354 A CB -0.080 18.913 19.000 -0.010 0.000 0.794 354 A HN 0.136 nan 8.150 nan 0.000 0.465 355 E N -0.099 120.093 120.200 -0.014 0.000 2.242 355 E HA 0.199 4.530 4.350 -0.031 0.000 0.275 355 E C -0.099 176.491 176.600 -0.016 0.000 1.002 355 E CA -0.724 55.668 56.400 -0.013 0.000 0.841 355 E CB 0.857 30.550 29.700 -0.013 0.000 1.109 355 E HN 0.152 nan 8.360 nan 0.000 0.394 356 E N 0.868 121.060 120.200 -0.013 0.000 2.072 356 E HA -0.014 4.317 4.350 -0.031 0.000 0.190 356 E C 0.733 177.320 176.600 -0.022 0.000 0.982 356 E CA 0.772 57.163 56.400 -0.015 0.000 0.803 356 E CB 0.213 29.906 29.700 -0.010 0.000 0.755 356 E HN 0.672 nan 8.360 nan 0.000 0.453 357 G N -0.220 108.565 108.800 -0.025 0.000 2.606 357 G HA2 0.418 4.359 3.960 -0.031 0.000 0.300 357 G HA3 0.418 4.359 3.960 -0.031 0.000 0.300 357 G C -0.713 174.161 174.900 -0.044 0.000 1.360 357 G CA -0.460 44.617 45.100 -0.038 0.000 0.783 357 G HN 0.075 nan 8.290 nan 0.000 0.484 358 M N 0.116 119.673 119.600 -0.072 0.000 2.228 358 M HA 0.665 5.126 4.480 -0.031 0.000 0.351 358 M C -0.465 175.801 176.300 -0.057 0.000 1.233 358 M CA -0.367 54.880 55.300 -0.088 0.000 1.129 358 M CB 1.168 33.663 32.600 -0.174 0.000 1.604 358 M HN 0.374 nan 8.290 nan 0.000 0.457 359 L N 5.828 127.045 121.223 -0.010 0.000 2.331 359 L HA 0.576 4.897 4.340 -0.031 0.000 0.278 359 L C -0.625 176.286 176.870 0.068 0.000 1.106 359 L CA -0.170 54.695 54.840 0.041 0.000 0.824 359 L CB 1.144 43.257 42.059 0.090 0.000 1.142 359 L HN 0.711 nan 8.230 nan 0.000 0.443 360 V N 4.204 124.156 119.914 0.064 0.000 2.914 360 V HA 0.926 5.027 4.120 -0.031 0.000 0.314 360 V C -0.663 175.459 176.094 0.046 0.000 1.084 360 V CA -0.388 61.982 62.300 0.118 0.000 0.963 360 V CB 1.756 33.647 31.823 0.113 0.000 1.025 360 V HN 0.835 nan 8.190 nan 0.000 0.432 361 V N -0.309 119.620 119.914 0.024 0.000 2.962 361 V HA 0.798 4.899 4.120 -0.031 0.000 0.313 361 V C -0.234 175.813 176.094 -0.078 0.000 1.099 361 V CA -0.309 61.920 62.300 -0.118 0.000 0.971 361 V CB 1.893 33.542 31.823 -0.291 0.000 1.028 361 V HN 1.006 nan 8.190 nan 0.000 0.430 362 T N 3.648 118.135 114.554 -0.112 0.000 2.753 362 T HA 0.753 5.084 4.350 -0.031 0.000 0.297 362 T C 0.115 174.755 174.700 -0.099 0.000 0.981 362 T CA 0.301 62.357 62.100 -0.074 0.000 0.956 362 T CB 0.851 69.689 68.868 -0.051 0.000 0.936 362 T HN 1.363 nan 8.240 nan 0.000 0.463 363 A N 3.302 126.069 122.820 -0.087 0.000 2.292 363 A HA 0.603 4.904 4.320 -0.031 0.000 0.319 363 A C 0.062 177.605 177.584 -0.068 0.000 1.206 363 A CA -0.767 51.216 52.037 -0.090 0.000 0.835 363 A CB 0.644 19.580 19.000 -0.106 0.000 1.164 363 A HN 0.796 nan 8.150 nan 0.000 0.505 364 E N 2.788 122.955 120.200 -0.054 0.000 2.175 364 E HA 0.501 4.832 4.350 -0.031 0.000 0.278 364 E C -1.173 175.397 176.600 -0.051 0.000 0.969 364 E CA -0.525 55.847 56.400 -0.046 0.000 0.796 364 E CB 0.714 30.399 29.700 -0.025 0.000 1.104 364 E HN 0.524 nan 8.360 nan 0.000 0.395 365 I N 3.334 123.852 120.570 -0.087 0.000 2.474 365 I HA 0.305 4.456 4.170 -0.031 0.000 0.294 365 I C -0.204 175.803 176.117 -0.182 0.000 1.005 365 I CA -0.665 60.551 61.300 -0.141 0.000 1.113 365 I CB 1.613 39.482 38.000 -0.219 0.000 1.289 365 I HN 0.474 nan 8.210 nan 0.000 0.436 366 T N 4.052 118.499 114.554 -0.179 0.000 2.841 366 T HA 0.820 5.151 4.350 -0.031 0.000 0.283 366 T C 0.181 174.751 174.700 -0.216 0.000 1.000 366 T CA -0.597 61.417 62.100 -0.144 0.000 0.977 366 T CB 2.356 71.203 68.868 -0.035 0.000 0.979 366 T HN 0.990 nan 8.240 nan 0.000 0.446 367 G N 1.462 110.147 108.800 -0.191 0.000 2.619 367 G HA2 0.652 4.593 3.960 -0.031 0.000 0.305 367 G HA3 0.652 4.593 3.960 -0.031 0.000 0.305 367 G C -1.953 172.946 174.900 -0.002 0.000 1.330 367 G CA -0.761 44.325 45.100 -0.024 0.000 0.789 367 G HN 0.660 nan 8.290 nan 0.000 0.487 368 K N -0.484 119.955 120.400 0.066 0.000 2.378 368 K HA 0.737 5.038 4.320 -0.031 0.000 0.252 368 K C -0.625 175.914 176.600 -0.103 0.000 0.931 368 K CA -0.567 55.679 56.287 -0.068 0.000 0.794 368 K CB 1.975 34.418 32.500 -0.095 0.000 1.181 368 K HN 0.860 nan 8.250 nan 0.000 0.425 369 A N 3.404 126.072 122.820 -0.254 0.000 2.356 369 A HA 0.793 5.094 4.320 -0.031 0.000 0.323 369 A C -1.539 175.745 177.584 -0.501 0.000 1.119 369 A CA -0.636 51.254 52.037 -0.244 0.000 0.790 369 A CB 0.577 19.503 19.000 -0.124 0.000 1.273 369 A HN 0.591 nan 8.150 nan 0.000 0.452 370 F N 0.489 120.244 119.950 -0.326 0.000 2.532 370 F HA 0.497 5.004 4.527 -0.033 0.000 0.321 370 F C 0.237 175.920 175.800 -0.194 0.000 1.089 370 F CA -0.459 57.390 58.000 -0.252 0.000 0.926 370 F CB 1.850 40.671 39.000 -0.300 0.000 1.168 370 F HN 0.370 nan 8.300 nan 0.000 0.459 371 I N 4.648 125.243 120.570 0.043 0.000 2.471 371 I HA 0.086 4.237 4.170 -0.031 0.000 0.286 371 I C 0.992 177.094 176.117 -0.025 0.000 1.079 371 I CA 0.214 61.472 61.300 -0.071 0.000 1.398 371 I CB 1.040 38.929 38.000 -0.186 0.000 1.403 371 I HN 0.782 nan 8.210 nan 0.000 0.530 372 M N 4.137 123.719 119.600 -0.030 0.000 2.308 372 M HA 0.491 4.952 4.480 -0.031 0.000 0.269 372 M C 0.395 176.658 176.300 -0.063 0.000 1.040 372 M CA -0.057 55.253 55.300 0.017 0.000 1.024 372 M CB 0.971 33.649 32.600 0.131 0.000 1.465 372 M HN 0.500 nan 8.290 nan 0.000 0.517 373 G N 0.732 109.420 108.800 -0.187 0.000 2.579 373 G HA2 0.534 4.475 3.960 -0.031 0.000 0.292 373 G HA3 0.534 4.475 3.960 -0.031 0.000 0.292 373 G C -2.201 172.468 174.900 -0.386 0.000 1.484 373 G CA -0.688 44.301 45.100 -0.185 0.000 0.813 373 G HN 0.119 nan 8.290 nan 0.000 0.515 374 F N 1.286 121.266 119.950 0.050 0.000 2.403 374 F HA 0.546 5.077 4.527 0.007 0.000 0.355 374 F C 0.174 176.000 175.800 0.045 0.000 1.119 374 F CA -1.094 56.934 58.000 0.047 0.000 1.007 374 F CB 2.270 41.294 39.000 0.040 0.000 1.194 374 F HN 0.335 nan 8.300 nan 0.000 0.443 375 N N 1.263 120.081 118.700 0.197 0.000 2.342 375 N HA 0.391 5.112 4.740 -0.031 0.000 0.293 375 N C -1.144 174.448 175.510 0.137 0.000 1.026 375 N CA -0.402 52.728 53.050 0.134 0.000 0.857 375 N CB 1.613 40.152 38.487 0.088 0.000 1.256 375 N HN 0.378 nan 8.380 nan 0.000 0.484 376 T N 3.300 117.921 114.554 0.111 0.000 2.781 376 T HA 0.277 4.608 4.350 -0.031 0.000 0.305 376 T C 0.389 175.143 174.700 0.090 0.000 1.001 376 T CA -0.342 61.823 62.100 0.108 0.000 0.950 376 T CB -0.018 68.899 68.868 0.082 0.000 0.955 376 T HN 0.419 nan 8.240 nan 0.000 0.471 377 M N 4.670 124.349 119.600 0.133 0.000 2.185 377 M HA 0.411 4.872 4.480 -0.031 0.000 0.357 377 M C -1.474 174.858 176.300 0.054 0.000 1.260 377 M CA -0.515 54.830 55.300 0.076 0.000 1.124 377 M CB 0.248 32.957 32.600 0.182 0.000 1.600 377 M HN 0.304 nan 8.290 nan 0.000 0.467 378 L N 6.088 127.202 121.223 -0.182 0.000 2.346 378 L HA 0.565 4.886 4.340 -0.031 0.000 0.276 378 L C -1.461 175.175 176.870 -0.390 0.000 1.006 378 L CA 0.062 54.835 54.840 -0.113 0.000 0.817 378 L CB 1.696 43.728 42.059 -0.045 0.000 1.272 378 L HN 0.577 nan 8.230 nan 0.000 0.421 379 F N 1.764 121.799 119.950 0.142 0.000 2.646 379 F HA 0.279 4.785 4.527 -0.034 0.000 0.364 379 F C 0.158 176.023 175.800 0.109 0.000 1.137 379 F CA -0.994 57.095 58.000 0.148 0.000 1.085 379 F CB 1.230 40.353 39.000 0.206 0.000 1.331 379 F HN 0.346 nan 8.300 nan 0.000 0.472 380 D N 4.915 125.427 120.400 0.186 0.000 2.312 380 D HA 0.180 4.801 4.640 -0.031 0.000 0.252 380 D C -1.737 174.645 176.300 0.138 0.000 1.150 380 D CA -2.061 52.017 54.000 0.131 0.000 0.870 380 D CB 1.991 42.839 40.800 0.080 0.000 1.153 380 D HN 0.163 nan 8.370 nan 0.000 0.457 381 P HA -0.097 nan 4.420 nan 0.000 0.221 381 P C 1.032 178.363 177.300 0.052 0.000 1.145 381 P CA 1.293 64.443 63.100 0.084 0.000 0.795 381 P CB 0.078 31.813 31.700 0.057 0.000 0.775 382 T N -5.645 108.934 114.554 0.041 0.000 3.107 382 T HA 0.039 4.370 4.350 -0.031 0.000 0.249 382 T C 0.624 175.325 174.700 0.001 0.000 1.096 382 T CA -0.256 61.852 62.100 0.013 0.000 1.012 382 T CB -0.652 68.221 68.868 0.010 0.000 0.977 382 T HN -0.086 nan 8.240 nan 0.000 0.527 383 D N 3.456 123.876 120.400 0.033 0.000 2.401 383 D HA 0.129 4.750 4.640 -0.031 0.000 0.254 383 D C -1.242 175.035 176.300 -0.038 0.000 1.192 383 D CA -2.211 51.807 54.000 0.029 0.000 0.885 383 D CB 1.726 42.588 40.800 0.103 0.000 1.147 383 D HN 0.086 nan 8.370 nan 0.000 0.478 384 P HA -0.055 nan 4.420 nan 0.000 0.226 384 P C 0.204 177.175 177.300 -0.548 0.000 1.153 384 P CA 0.711 63.538 63.100 -0.455 0.000 0.777 384 P CB 0.012 31.264 31.700 -0.746 0.000 0.794 385 F N 0.239 120.275 119.950 0.144 0.000 2.908 385 F HA 0.288 4.796 4.527 -0.032 0.000 0.328 385 F C 1.771 177.713 175.800 0.236 0.000 1.211 385 F CA -0.877 57.255 58.000 0.219 0.000 1.291 385 F CB -0.293 38.900 39.000 0.321 0.000 0.962 385 F HN -0.131 nan 8.300 nan 0.000 0.505 386 K N -0.422 120.174 120.400 0.326 0.000 2.281 386 K HA -0.148 4.153 4.320 -0.031 0.000 0.203 386 K C 0.384 177.266 176.600 0.470 0.000 1.046 386 K CA 1.924 58.476 56.287 0.441 0.000 0.938 386 K CB -0.353 32.363 32.500 0.360 0.000 0.737 386 K HN 0.377 nan 8.250 nan 0.000 0.458 387 N N 0.574 119.483 118.700 0.349 0.000 2.214 387 N HA 0.146 4.868 4.740 -0.031 0.000 0.214 387 N C -0.230 175.446 175.510 0.277 0.000 1.132 387 N CA -0.060 53.169 53.050 0.297 0.000 0.856 387 N CB 1.165 39.797 38.487 0.242 0.000 1.020 387 N HN 0.424 nan 8.380 nan 0.000 0.509 388 G N 1.592 110.593 108.800 0.334 0.000 2.829 388 G HA2 -0.194 3.747 3.960 -0.031 0.000 0.628 388 G HA3 -0.194 3.747 3.960 -0.031 0.000 0.628 388 G C -0.710 174.368 174.900 0.295 0.000 1.412 388 G CA -0.333 44.899 45.100 0.220 0.000 0.864 388 G HN 0.307 nan 8.290 nan 0.000 0.544 389 F N -2.436 117.538 119.950 0.040 0.000 2.668 389 F HA 0.874 5.383 4.527 -0.031 0.000 0.309 389 F C -0.408 175.366 175.800 -0.045 0.000 1.117 389 F CA -0.507 57.493 58.000 -0.001 0.000 0.951 389 F CB 1.672 40.617 39.000 -0.091 0.000 1.323 389 F HN 0.985 nan 8.300 nan 0.000 0.451 390 T N 1.861 116.498 114.554 0.139 0.000 2.893 390 T HA 0.533 4.864 4.350 -0.031 0.000 0.293 390 T C -0.308 174.500 174.700 0.180 0.000 1.027 390 T CA -0.651 61.481 62.100 0.054 0.000 0.988 390 T CB 1.423 70.270 68.868 -0.035 0.000 1.043 390 T HN 0.822 nan 8.240 nan 0.000 0.461 391 L N 2.604 123.915 121.223 0.147 0.000 2.667 391 L HA 0.385 4.707 4.340 -0.031 0.000 0.232 391 L C 1.211 178.112 176.870 0.052 0.000 1.138 391 L CA -0.213 54.694 54.840 0.113 0.000 0.921 391 L CB -0.002 42.128 42.059 0.119 0.000 1.180 391 L HN 0.532 nan 8.230 nan 0.000 0.487 392 K N 2.478 122.888 120.400 0.016 0.000 2.447 392 K HA -0.002 4.299 4.320 -0.031 0.000 0.281 392 K C 0.191 176.781 176.600 -0.017 0.000 1.031 392 K CA -0.364 55.911 56.287 -0.020 0.000 1.019 392 K CB 0.595 33.053 32.500 -0.070 0.000 0.918 392 K HN 0.054 nan 8.250 nan 0.000 0.476 393 Q N 5.182 124.988 119.800 0.011 0.000 2.300 393 Q HA -0.077 4.244 4.340 -0.031 0.000 0.280 393 Q C -0.012 176.035 176.000 0.079 0.000 1.033 393 Q CA -0.062 55.801 55.803 0.100 0.000 0.903 393 Q CB -0.429 28.406 28.738 0.161 0.000 1.195 393 Q HN 0.645 nan 8.270 nan 0.000 0.386 394 Y N 0.000 120.310 120.300 0.016 0.000 2.660 394 Y HA 0.000 4.532 4.550 -0.031 0.000 0.201 394 Y CA 0.000 58.110 58.100 0.016 0.000 1.940 394 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 394 Y HN 0.000 nan 8.280 nan 0.000 0.758