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 2qhp_1_A DATA FIRST_RESID 2 DATA SEQUENCE NNIIVGXGEA LWDVLPEGKK IGGAPANFAY HVSQFGFDSR VVSAVGNDEL DATA SEQUENCE GDEIXEVFKE KQLKNQIERV DYPTGTVQVT XXXXXXPCYE IKEGVAWDNI DATA SEQUENCE PFTDELKRLA LNTRAVCFGS LAQRNEVSRA TINRFLDTXP DIDGQLKIFD DATA SEQUENCE INLRQDFYTK EVLRESFKRC NILKINDEEL VTISRXFGYP GIDLQDKCWI DATA SEQUENCE LLAKYNLKXL ILTCGINGSY VFTPGVVSFQ ETPKVPVADT VGAGDSFTAA DATA SEQUENCE FCASILNGKS VPEAHKLAVE VSAYVCTQSG AXPELPVILK DRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.551 175.510 0.069 0.000 1.280 2 N CA 0.000 53.077 53.050 0.045 0.000 0.885 2 N CB 0.000 38.509 38.487 0.037 0.000 1.341 3 N N -1.309 117.441 118.700 0.083 0.000 2.065 3 N HA 0.213 4.903 4.740 -0.083 0.000 0.266 3 N C -0.559 175.029 175.510 0.131 0.000 1.109 3 N CA 0.405 53.513 53.050 0.096 0.000 0.763 3 N CB 0.459 38.982 38.487 0.059 0.000 1.660 3 N HN 0.703 nan 8.380 nan 0.000 0.603 4 I N 2.057 122.696 120.570 0.116 0.000 2.428 4 I HA 0.315 4.435 4.170 -0.083 0.000 0.289 4 I C -0.102 176.105 176.117 0.150 0.000 1.019 4 I CA -0.524 60.851 61.300 0.125 0.000 1.351 4 I CB 1.326 39.390 38.000 0.107 0.000 1.412 4 I HN -0.035 nan 8.210 nan 0.000 0.513 5 I N 6.144 126.802 120.570 0.146 0.000 2.404 5 I HA 0.382 4.501 4.170 -0.083 0.000 0.293 5 I C -0.656 175.566 176.117 0.175 0.000 0.992 5 I CA -0.725 60.668 61.300 0.155 0.000 1.149 5 I CB 1.981 40.024 38.000 0.071 0.000 1.315 5 I HN 0.185 nan 8.210 nan 0.000 0.446 6 V N 5.112 125.168 119.914 0.237 0.000 2.495 6 V HA 0.647 4.717 4.120 -0.083 0.000 0.298 6 V C 0.495 176.724 176.094 0.226 0.000 1.031 6 V CA -0.409 61.996 62.300 0.175 0.000 0.871 6 V CB 1.625 33.514 31.823 0.111 0.000 0.988 6 V HN 0.902 nan 8.190 nan 0.000 0.432 10 E N 0.646 120.630 120.200 -0.360 0.000 2.383 10 E HA 0.537 4.837 4.350 -0.083 0.000 0.264 10 E C -0.372 175.960 176.600 -0.448 0.000 1.050 10 E CA 0.162 56.079 56.400 -0.805 0.000 0.896 10 E CB 1.625 30.332 29.700 -1.655 0.000 0.982 10 E HN 1.429 nan 8.360 nan 0.000 0.424 11 A N 3.198 125.811 122.820 -0.345 0.000 2.408 11 A HA 0.566 4.836 4.320 -0.083 0.000 0.295 11 A C -1.098 176.426 177.584 -0.099 0.000 1.040 11 A CA -0.784 51.172 52.037 -0.135 0.000 0.707 11 A CB 0.637 19.678 19.000 0.068 0.000 1.235 11 A HN 0.605 nan 8.150 nan 0.000 0.418 12 L N -2.368 118.741 121.223 -0.190 0.000 2.765 12 L HA 0.907 5.196 4.340 -0.083 0.000 0.263 12 L C -1.657 175.068 176.870 -0.242 0.000 1.068 12 L CA -1.014 53.786 54.840 -0.066 0.000 0.903 12 L CB 0.772 42.882 42.059 0.084 0.000 1.512 12 L HN 0.579 nan 8.230 nan 0.000 0.404 13 W N 0.243 121.579 121.300 0.061 0.000 2.376 13 W HA 0.554 5.164 4.660 -0.083 0.000 0.312 13 W C -0.650 175.902 176.519 0.055 0.000 1.060 13 W CA 0.016 57.384 57.345 0.037 0.000 1.221 13 W CB 1.413 30.890 29.460 0.029 0.000 1.281 13 W HN 0.337 nan 8.180 nan 0.000 0.456 14 D N 3.193 123.740 120.400 0.245 0.000 2.344 14 D HA 0.087 4.677 4.640 -0.083 0.000 0.253 14 D C -0.091 176.349 176.300 0.233 0.000 1.255 14 D CA 0.130 54.252 54.000 0.204 0.000 0.894 14 D CB 1.100 41.980 40.800 0.134 0.000 1.067 14 D HN 0.233 nan 8.370 nan 0.000 0.492 15 V N 1.443 121.479 119.914 0.204 0.000 2.270 15 V HA 0.350 4.420 4.120 -0.083 0.000 0.263 15 V C 0.097 176.259 176.094 0.114 0.000 1.066 15 V CA -0.699 61.688 62.300 0.146 0.000 0.857 15 V CB 0.418 32.307 31.823 0.111 0.000 1.099 15 V HN 0.094 nan 8.190 nan 0.000 0.476 16 L N 5.222 126.507 121.223 0.103 0.000 2.421 16 L HA 0.521 4.811 4.340 -0.083 0.000 0.263 16 L C -0.741 176.157 176.870 0.047 0.000 1.122 16 L CA -1.298 53.589 54.840 0.078 0.000 0.804 16 L CB 0.405 42.514 42.059 0.084 0.000 1.150 16 L HN 0.517 nan 8.230 nan 0.000 0.457 17 P HA -0.151 nan 4.420 nan 0.000 0.216 17 P C 0.963 178.273 177.300 0.016 0.000 1.150 17 P CA 1.008 64.119 63.100 0.017 0.000 0.843 17 P CB 0.184 31.889 31.700 0.010 0.000 0.787 18 E N -0.920 119.294 120.200 0.022 0.000 2.511 18 E HA 0.324 4.624 4.350 -0.083 0.000 0.196 18 E C 1.123 177.736 176.600 0.021 0.000 1.066 18 E CA 0.454 56.866 56.400 0.020 0.000 0.871 18 E CB -0.426 29.288 29.700 0.024 0.000 0.863 18 E HN 0.230 nan 8.360 nan 0.000 0.520 19 G N 0.684 109.497 108.800 0.023 0.000 2.331 19 G HA2 -0.049 3.860 3.960 -0.083 0.000 0.402 19 G HA3 -0.049 3.860 3.960 -0.083 0.000 0.402 19 G C -1.465 173.463 174.900 0.046 0.000 1.275 19 G CA -0.664 44.447 45.100 0.018 0.000 1.003 19 G HN 0.153 nan 8.290 nan 0.000 0.500 20 K N -1.158 119.272 120.400 0.049 0.000 2.281 20 K HA 0.880 5.150 4.320 -0.083 0.000 0.242 20 K C -0.924 175.838 176.600 0.270 0.000 0.971 20 K CA -0.942 55.428 56.287 0.139 0.000 0.834 20 K CB 2.555 35.077 32.500 0.037 0.000 1.181 20 K HN 0.609 nan 8.250 nan 0.000 0.435 21 K N 2.534 123.163 120.400 0.381 0.000 2.502 21 K HA 0.335 4.605 4.320 -0.083 0.000 0.257 21 K C -1.095 175.622 176.600 0.194 0.000 0.938 21 K CA -0.840 55.629 56.287 0.304 0.000 0.819 21 K CB 1.608 34.194 32.500 0.143 0.000 1.333 21 K HN 0.757 nan 8.250 nan 0.000 0.434 22 I N 2.246 122.727 120.570 -0.148 0.000 2.692 22 I HA 0.457 4.577 4.170 -0.083 0.000 0.284 22 I C 0.634 176.606 176.117 -0.241 0.000 1.159 22 I CA 0.898 61.870 61.300 -0.547 0.000 1.423 22 I CB 0.587 38.211 38.000 -0.627 0.000 1.380 22 I HN 0.851 nan 8.210 nan 0.000 0.580 23 G N 3.464 112.114 108.800 -0.251 0.000 2.680 23 G HA2 0.725 4.635 3.960 -0.083 0.000 0.290 23 G HA3 0.725 4.635 3.960 -0.083 0.000 0.290 23 G C -0.902 173.896 174.900 -0.170 0.000 1.355 23 G CA -0.360 44.649 45.100 -0.152 0.000 0.903 23 G HN 1.042 nan 8.290 nan 0.000 0.474 24 G N -1.590 107.118 108.800 -0.153 0.000 2.677 24 G HA2 0.499 4.409 3.960 -0.083 0.000 0.321 24 G HA3 0.499 4.409 3.960 -0.083 0.000 0.321 24 G C 0.550 175.387 174.900 -0.106 0.000 1.449 24 G CA 0.453 45.446 45.100 -0.179 0.000 1.064 24 G HN 1.718 nan 8.290 nan 0.000 0.627 25 A N 3.523 126.268 122.820 -0.124 0.000 1.940 25 A HA 0.124 4.394 4.320 -0.083 0.000 0.219 25 A C 0.618 178.203 177.584 0.002 0.000 1.176 25 A CA 2.604 54.606 52.037 -0.058 0.000 0.631 25 A CB -0.919 18.022 19.000 -0.099 0.000 0.814 25 A HN 0.524 nan 8.150 nan 0.000 0.446 26 P HA -0.185 nan 4.420 nan 0.000 0.214 26 P C 1.826 179.159 177.300 0.055 0.000 1.163 26 P CA 2.179 65.287 63.100 0.013 0.000 0.889 26 P CB -0.149 31.524 31.700 -0.044 0.000 0.790 27 A N -0.670 122.139 122.820 -0.019 0.000 1.902 27 A HA -0.220 4.050 4.320 -0.083 0.000 0.217 27 A C 2.135 179.721 177.584 0.004 0.000 1.181 27 A CA 1.871 53.842 52.037 -0.109 0.000 0.623 27 A CB -1.468 17.447 19.000 -0.143 0.000 0.818 27 A HN 0.120 nan 8.150 nan 0.000 0.443 28 N N -0.810 117.939 118.700 0.081 0.000 2.120 28 N HA -0.151 4.539 4.740 -0.083 0.000 0.188 28 N C 1.437 177.128 175.510 0.303 0.000 1.024 28 N CA 1.613 54.773 53.050 0.184 0.000 0.852 28 N CB -0.655 37.945 38.487 0.188 0.000 1.003 28 N HN 0.562 nan 8.380 nan 0.000 0.424 29 F N 1.637 121.656 119.950 0.116 0.000 2.102 29 F HA -0.081 4.397 4.527 -0.081 0.000 0.298 29 F C 2.184 178.040 175.800 0.094 0.000 1.105 29 F CA 1.462 59.534 58.000 0.121 0.000 1.239 29 F CB -0.468 38.567 39.000 0.058 0.000 0.991 29 F HN 0.036 nan 8.300 nan 0.000 0.474 30 A N -0.378 122.478 122.820 0.059 0.000 1.908 30 A HA -0.263 4.007 4.320 -0.083 0.000 0.218 30 A C 2.141 179.645 177.584 -0.133 0.000 1.181 30 A CA 1.802 53.788 52.037 -0.085 0.000 0.627 30 A CB -1.747 17.233 19.000 -0.033 0.000 0.818 30 A HN 0.664 nan 8.150 nan 0.000 0.445 31 Y N 0.109 120.292 120.300 -0.195 0.000 2.114 31 Y HA -0.267 4.233 4.550 -0.084 0.000 0.284 31 Y C 2.576 178.304 175.900 -0.288 0.000 1.143 31 Y CA 2.346 60.287 58.100 -0.265 0.000 1.135 31 Y CB -0.436 37.815 38.460 -0.350 0.000 0.980 31 Y HN 0.483 nan 8.280 nan 0.000 0.499 32 H N -1.345 117.686 119.070 -0.065 0.000 2.423 32 H HA -0.102 4.404 4.556 -0.084 0.000 0.297 32 H C 2.525 177.784 175.328 -0.115 0.000 1.075 32 H CA 1.582 57.570 56.048 -0.100 0.000 1.342 32 H CB -0.440 29.391 29.762 0.114 0.000 1.395 32 H HN 0.326 nan 8.280 nan 0.000 0.530 33 V N 1.242 121.071 119.914 -0.143 0.000 2.407 33 V HA -0.222 3.847 4.120 -0.083 0.000 0.248 33 V C 2.673 178.785 176.094 0.031 0.000 1.055 33 V CA 1.953 64.174 62.300 -0.130 0.000 1.049 33 V CB -0.494 31.023 31.823 -0.510 0.000 0.662 33 V HN 0.537 nan 8.190 nan 0.000 0.455 34 S N -0.984 114.635 115.700 -0.135 0.000 2.428 34 S HA -0.205 4.215 4.470 -0.083 0.000 0.230 34 S C 1.829 176.294 174.600 -0.226 0.000 1.014 34 S CA 0.782 58.900 58.200 -0.136 0.000 0.957 34 S CB -0.339 62.748 63.200 -0.189 0.000 0.784 34 S HN 0.571 nan 8.310 nan 0.000 0.499 35 Q N 0.156 119.719 119.800 -0.395 0.000 2.226 35 Q HA 0.042 4.332 4.340 -0.083 0.000 0.204 35 Q C 0.619 176.331 176.000 -0.481 0.000 0.975 35 Q CA 0.995 56.504 55.803 -0.490 0.000 0.866 35 Q CB -0.405 27.968 28.738 -0.609 0.000 0.915 35 Q HN 0.743 nan 8.270 nan 0.000 0.440 36 F N -0.688 119.245 119.950 -0.028 0.000 2.645 36 F HA 0.283 4.760 4.527 -0.083 0.000 0.300 36 F C 1.373 177.181 175.800 0.013 0.000 1.115 36 F CA 0.431 58.461 58.000 0.051 0.000 1.355 36 F CB 0.472 39.566 39.000 0.156 0.000 1.026 36 F HN 0.120 nan 8.300 nan 0.000 0.536 37 G N -0.453 108.363 108.800 0.027 0.000 2.157 37 G HA2 -0.292 3.618 3.960 -0.083 0.000 0.248 37 G HA3 -0.292 3.618 3.960 -0.083 0.000 0.248 37 G C 0.133 174.894 174.900 -0.232 0.000 0.979 37 G CA -0.558 44.461 45.100 -0.135 0.000 0.650 37 G HN 0.190 nan 8.290 nan 0.000 0.529 38 F N 0.848 120.780 119.950 -0.031 0.000 2.371 38 F HA 0.536 5.014 4.527 -0.082 0.000 0.329 38 F C 0.693 176.462 175.800 -0.050 0.000 1.107 38 F CA -0.638 57.343 58.000 -0.032 0.000 1.137 38 F CB 1.019 40.001 39.000 -0.031 0.000 1.214 38 F HN -0.020 nan 8.300 nan 0.000 0.536 39 D N 1.442 121.922 120.400 0.134 0.000 2.339 39 D HA 0.241 4.831 4.640 -0.083 0.000 0.241 39 D C -0.637 175.713 176.300 0.084 0.000 1.183 39 D CA 0.023 54.064 54.000 0.068 0.000 0.859 39 D CB 0.523 41.351 40.800 0.047 0.000 1.067 39 D HN 0.465 nan 8.370 nan 0.000 0.484 40 S N 3.582 119.304 115.700 0.037 0.000 2.607 40 S HA 0.792 5.212 4.470 -0.083 0.000 0.303 40 S C -0.440 174.165 174.600 0.009 0.000 1.086 40 S CA -1.060 57.153 58.200 0.022 0.000 0.995 40 S CB 2.116 65.293 63.200 -0.038 0.000 1.084 40 S HN 0.321 nan 8.310 nan 0.000 0.507 41 R N 1.176 121.690 120.500 0.023 0.000 2.574 41 R HA 0.490 4.779 4.340 -0.083 0.000 0.288 41 R C -1.400 174.890 176.300 -0.016 0.000 1.004 41 R CA -0.707 55.395 56.100 0.003 0.000 0.895 41 R CB 1.783 32.105 30.300 0.036 0.000 1.191 41 R HN 0.614 nan 8.270 nan 0.000 0.444 42 V N 2.882 122.748 119.914 -0.080 0.000 2.488 42 V HA 0.237 4.307 4.120 -0.083 0.000 0.277 42 V C 0.317 176.389 176.094 -0.037 0.000 1.046 42 V CA -0.592 61.652 62.300 -0.093 0.000 0.986 42 V CB 1.474 33.157 31.823 -0.233 0.000 0.989 42 V HN 0.374 nan 8.190 nan 0.000 0.475 43 V N 4.835 124.727 119.914 -0.037 0.000 2.334 43 V HA 0.675 4.745 4.120 -0.083 0.000 0.281 43 V C 0.132 176.224 176.094 -0.004 0.000 1.016 43 V CA 0.309 62.590 62.300 -0.031 0.000 0.832 43 V CB 1.174 32.931 31.823 -0.111 0.000 0.999 43 V HN 1.018 nan 8.190 nan 0.000 0.439 44 S N 3.418 119.147 115.700 0.049 0.000 2.873 44 S HA 0.959 5.379 4.470 -0.083 0.000 0.303 44 S C -1.356 173.316 174.600 0.120 0.000 1.222 44 S CA 0.235 58.491 58.200 0.093 0.000 0.923 44 S CB 1.867 65.132 63.200 0.108 0.000 1.286 44 S HN 1.255 nan 8.310 nan 0.000 0.571 45 A N 0.382 123.299 122.820 0.162 0.000 2.574 45 A HA 0.796 5.066 4.320 -0.083 0.000 0.297 45 A C -0.837 176.853 177.584 0.177 0.000 1.062 45 A CA -0.140 51.987 52.037 0.150 0.000 0.686 45 A CB 1.206 20.282 19.000 0.128 0.000 1.285 45 A HN 1.749 nan 8.150 nan 0.000 0.403 46 V N -1.070 118.934 119.914 0.150 0.000 3.141 46 V HA 1.017 5.087 4.120 -0.083 0.000 0.312 46 V C 0.406 176.580 176.094 0.132 0.000 1.157 46 V CA -0.228 62.162 62.300 0.151 0.000 1.041 46 V CB 1.297 33.200 31.823 0.132 0.000 1.071 46 V HN 1.743 nan 8.190 nan 0.000 0.441 47 G N -0.083 108.794 108.800 0.127 0.000 2.504 47 G HA2 0.380 4.290 3.960 -0.083 0.000 0.288 47 G HA3 0.380 4.290 3.960 -0.083 0.000 0.288 47 G C -0.352 174.594 174.900 0.078 0.000 1.182 47 G CA -0.817 44.343 45.100 0.101 0.000 0.894 47 G HN 0.912 nan 8.290 nan 0.000 0.521 48 N N 1.059 119.791 118.700 0.054 0.000 3.050 48 N HA 0.306 4.996 4.740 -0.083 0.000 0.289 48 N C -1.041 174.487 175.510 0.030 0.000 1.209 48 N CA -0.256 52.817 53.050 0.039 0.000 1.154 48 N CB 0.423 38.924 38.487 0.024 0.000 1.444 48 N HN 0.628 nan 8.380 nan 0.000 0.529 49 D N -2.387 118.037 120.400 0.040 0.000 2.643 49 D HA 0.040 4.630 4.640 -0.083 0.000 0.283 49 D C 0.564 176.882 176.300 0.030 0.000 1.242 49 D CA -0.792 53.225 54.000 0.029 0.000 0.863 49 D CB 0.622 41.440 40.800 0.030 0.000 1.382 49 D HN 0.026 nan 8.370 nan 0.000 0.444 50 E N -0.310 119.893 120.200 0.004 0.000 2.077 50 E HA -0.116 4.184 4.350 -0.083 0.000 0.193 50 E C 1.732 178.324 176.600 -0.012 0.000 0.989 50 E CA 0.894 57.285 56.400 -0.016 0.000 0.800 50 E CB -0.037 29.633 29.700 -0.049 0.000 0.746 50 E HN 0.499 nan 8.360 nan 0.000 0.452 51 L N 0.145 121.357 121.223 -0.019 0.000 2.079 51 L HA -0.142 4.148 4.340 -0.083 0.000 0.210 51 L C 2.571 179.624 176.870 0.305 0.000 1.081 51 L CA 1.255 56.118 54.840 0.038 0.000 0.752 51 L CB -0.598 41.476 42.059 0.025 0.000 0.896 51 L HN 0.331 nan 8.230 nan 0.000 0.433 52 G N -0.539 108.372 108.800 0.185 0.000 2.404 52 G HA2 -0.227 3.683 3.960 -0.083 0.000 0.215 52 G HA3 -0.227 3.683 3.960 -0.083 0.000 0.215 52 G C 1.106 176.073 174.900 0.112 0.000 1.174 52 G CA 0.691 45.884 45.100 0.156 0.000 0.780 52 G HN 0.288 nan 8.290 nan 0.000 0.537 53 D N 0.839 121.291 120.400 0.086 0.000 2.104 53 D HA -0.093 4.497 4.640 -0.083 0.000 0.194 53 D C 2.368 178.712 176.300 0.073 0.000 0.994 53 D CA 1.052 55.089 54.000 0.062 0.000 0.830 53 D CB -0.326 40.498 40.800 0.040 0.000 0.959 53 D HN 0.451 nan 8.370 nan 0.000 0.452 54 E N 0.276 120.546 120.200 0.115 0.000 2.058 54 E HA -0.105 4.195 4.350 -0.083 0.000 0.194 54 E C 1.291 178.026 176.600 0.224 0.000 0.997 54 E CA 0.231 56.740 56.400 0.182 0.000 0.801 54 E CB 0.062 29.863 29.700 0.168 0.000 0.746 54 E HN 0.284 nan 8.360 nan 0.000 0.450 58 V N 1.965 121.872 119.914 -0.011 0.000 2.324 58 V HA -0.235 3.835 4.120 -0.083 0.000 0.250 58 V C 2.141 178.301 176.094 0.110 0.000 1.060 58 V CA 2.245 64.542 62.300 -0.006 0.000 1.042 58 V CB -0.731 31.021 31.823 -0.119 0.000 0.650 58 V HN 0.225 nan 8.190 nan 0.000 0.450 59 F N 0.477 120.428 119.950 0.001 0.000 2.186 59 F HA -0.063 4.413 4.527 -0.084 0.000 0.299 59 F C 2.332 178.144 175.800 0.019 0.000 1.090 59 F CA 1.349 59.350 58.000 0.001 0.000 1.307 59 F CB -0.959 38.042 39.000 0.001 0.000 1.019 59 F HN 0.135 nan 8.300 nan 0.000 0.489 60 K N 0.653 121.183 120.400 0.216 0.000 2.009 60 K HA -0.194 4.076 4.320 -0.083 0.000 0.210 60 K C 2.284 178.947 176.600 0.104 0.000 1.049 60 K CA 1.982 58.347 56.287 0.129 0.000 0.929 60 K CB -0.130 32.426 32.500 0.094 0.000 0.714 60 K HN 0.043 nan 8.250 nan 0.000 0.440 61 E N 0.651 120.908 120.200 0.095 0.000 2.070 61 E HA -0.164 4.136 4.350 -0.083 0.000 0.197 61 E C 1.787 178.436 176.600 0.082 0.000 1.004 61 E CA 1.486 57.931 56.400 0.074 0.000 0.805 61 E CB -0.204 29.532 29.700 0.061 0.000 0.744 61 E HN 0.337 nan 8.360 nan 0.000 0.451 62 K N -0.249 120.216 120.400 0.108 0.000 2.525 62 K HA 0.012 4.282 4.320 -0.083 0.000 0.192 62 K C 0.427 177.104 176.600 0.128 0.000 1.029 62 K CA 0.297 56.653 56.287 0.116 0.000 1.029 62 K CB 0.060 32.623 32.500 0.105 0.000 0.814 62 K HN 0.378 nan 8.250 nan 0.000 0.503 63 Q N 0.054 119.914 119.800 0.099 0.000 2.487 63 Q HA -0.200 4.090 4.340 -0.083 0.000 0.279 63 Q C -0.611 175.418 176.000 0.048 0.000 1.228 63 Q CA 0.309 56.152 55.803 0.067 0.000 0.873 63 Q CB -1.986 26.779 28.738 0.045 0.000 1.260 63 Q HN 0.093 nan 8.270 nan 0.000 0.471 64 L N 1.377 122.633 121.223 0.054 0.000 2.259 64 L HA 0.280 4.570 4.340 -0.083 0.000 0.288 64 L C 0.177 177.012 176.870 -0.059 0.000 1.051 64 L CA 0.274 55.093 54.840 -0.035 0.000 0.824 64 L CB 0.829 42.804 42.059 -0.139 0.000 1.206 64 L HN -0.025 nan 8.230 nan 0.000 0.429 65 K N 3.722 124.094 120.400 -0.047 0.000 2.258 65 K HA 0.390 4.660 4.320 -0.083 0.000 0.264 65 K C -0.410 176.163 176.600 -0.045 0.000 1.007 65 K CA -0.147 56.128 56.287 -0.020 0.000 0.941 65 K CB 0.651 33.147 32.500 -0.006 0.000 0.966 65 K HN 0.847 nan 8.250 nan 0.000 0.480 66 N N -0.381 118.317 118.700 -0.003 0.000 2.961 66 N HA 0.036 4.726 4.740 -0.083 0.000 0.245 66 N C -1.733 173.798 175.510 0.034 0.000 1.404 66 N CA -0.932 52.118 53.050 0.001 0.000 0.880 66 N CB 1.403 39.898 38.487 0.013 0.000 1.461 66 N HN 0.443 nan 8.380 nan 0.000 0.510 67 Q N 1.046 120.868 119.800 0.036 0.000 2.943 67 Q HA 0.458 4.748 4.340 -0.083 0.000 0.327 67 Q C -1.306 174.727 176.000 0.055 0.000 0.937 67 Q CA -0.390 55.440 55.803 0.044 0.000 0.914 67 Q CB 0.253 29.015 28.738 0.040 0.000 1.339 67 Q HN 0.634 nan 8.270 nan 0.000 0.417 68 I N 2.121 122.738 120.570 0.078 0.000 2.315 68 I HA 0.249 4.369 4.170 -0.083 0.000 0.291 68 I C 0.236 176.405 176.117 0.087 0.000 1.006 68 I CA -0.592 60.767 61.300 0.098 0.000 1.265 68 I CB 1.190 39.279 38.000 0.148 0.000 1.387 68 I HN 0.251 nan 8.210 nan 0.000 0.475 69 E N 6.252 126.501 120.200 0.081 0.000 2.319 69 E HA 0.370 4.670 4.350 -0.083 0.000 0.268 69 E C -0.387 176.266 176.600 0.089 0.000 1.050 69 E CA -0.761 55.684 56.400 0.075 0.000 0.878 69 E CB 1.233 30.974 29.700 0.068 0.000 1.066 69 E HN 0.304 nan 8.360 nan 0.000 0.406 70 R N 0.952 121.500 120.500 0.080 0.000 2.308 70 R HA 0.376 4.666 4.340 -0.083 0.000 0.305 70 R C 0.088 176.443 176.300 0.092 0.000 1.053 70 R CA -0.499 55.651 56.100 0.084 0.000 0.957 70 R CB 0.764 31.104 30.300 0.066 0.000 1.022 70 R HN 0.393 nan 8.270 nan 0.000 0.461 71 V N -1.519 118.465 119.914 0.117 0.000 3.102 71 V HA 0.397 4.467 4.120 -0.083 0.000 0.312 71 V C -0.137 176.035 176.094 0.130 0.000 1.135 71 V CA -1.066 61.329 62.300 0.158 0.000 1.022 71 V CB 2.550 34.515 31.823 0.238 0.000 1.056 71 V HN 0.472 nan 8.190 nan 0.000 0.436 72 D N 1.475 121.906 120.400 0.052 0.000 3.008 72 D HA 0.312 4.902 4.640 -0.083 0.000 0.242 72 D C -0.984 174.979 176.300 -0.562 0.000 1.222 72 D CA 0.896 54.771 54.000 -0.209 0.000 0.883 72 D CB -0.824 39.809 40.800 -0.277 0.000 1.110 72 D HN 0.612 nan 8.370 nan 0.000 0.455 73 Y N -0.486 119.809 120.300 -0.008 0.000 2.534 73 Y HA 0.323 4.824 4.550 -0.082 0.000 0.345 73 Y C -2.121 173.770 175.900 -0.014 0.000 1.031 73 Y CA -2.793 55.291 58.100 -0.026 0.000 1.022 73 Y CB 1.443 39.868 38.460 -0.058 0.000 1.292 73 Y HN -0.168 nan 8.280 nan 0.000 0.459 74 P HA 0.034 nan 4.420 nan 0.000 0.269 74 P C -0.272 177.092 177.300 0.106 0.000 1.209 74 P CA -0.044 63.107 63.100 0.086 0.000 0.776 74 P CB 0.461 32.197 31.700 0.060 0.000 0.876 75 T N 2.029 116.662 114.554 0.131 0.000 2.934 75 T HA 0.202 4.502 4.350 -0.083 0.000 0.306 75 T C 1.140 175.969 174.700 0.214 0.000 1.042 75 T CA 0.588 62.801 62.100 0.187 0.000 1.145 75 T CB -0.048 68.957 68.868 0.229 0.000 0.982 75 T HN 0.543 nan 8.240 nan 0.000 0.544 76 G N 2.368 111.339 108.800 0.285 0.000 2.491 76 G HA2 0.478 4.388 3.960 -0.083 0.000 0.242 76 G HA3 0.478 4.388 3.960 -0.083 0.000 0.242 76 G C 0.142 175.257 174.900 0.358 0.000 1.266 76 G CA -0.498 44.810 45.100 0.347 0.000 0.844 76 G HN 0.885 nan 8.290 nan 0.000 0.571 77 T N -2.179 112.557 114.554 0.303 0.000 2.896 77 T HA 0.589 4.889 4.350 -0.083 0.000 0.297 77 T C -0.902 173.946 174.700 0.247 0.000 1.108 77 T CA -0.796 61.471 62.100 0.279 0.000 1.004 77 T CB 1.998 71.000 68.868 0.224 0.000 1.159 77 T HN 0.507 nan 8.240 nan 0.000 0.499 78 V N 2.937 122.986 119.914 0.225 0.000 2.334 78 V HA 0.382 4.452 4.120 -0.083 0.000 0.281 78 V C -0.288 175.933 176.094 0.211 0.000 1.016 78 V CA -0.847 61.584 62.300 0.218 0.000 0.832 78 V CB 1.338 33.277 31.823 0.194 0.000 0.999 78 V HN 0.854 nan 8.190 nan 0.000 0.439 79 Q N 3.816 123.726 119.800 0.184 0.000 2.307 79 Q HA 0.366 4.656 4.340 -0.083 0.000 0.259 79 Q C -0.457 175.626 176.000 0.138 0.000 0.998 79 Q CA -0.137 55.749 55.803 0.139 0.000 0.923 79 Q CB 1.796 30.595 28.738 0.101 0.000 1.196 79 Q HN 0.542 nan 8.270 nan 0.000 0.416 80 V N 3.323 123.310 119.914 0.121 0.000 2.394 80 V HA 0.479 4.549 4.120 -0.083 0.000 0.282 80 V C 0.379 176.457 176.094 -0.026 0.000 1.031 80 V CA -0.237 62.097 62.300 0.057 0.000 0.881 80 V CB 1.652 33.564 31.823 0.148 0.000 0.982 80 V HN 0.740 nan 8.190 nan 0.000 0.451 89 C N 1.051 119.999 119.300 -0.587 0.000 2.547 89 C HA 0.769 5.179 4.460 -0.083 0.000 0.313 89 C C -1.516 173.088 174.990 -0.642 0.000 1.191 89 C CA -0.321 58.399 59.018 -0.497 0.000 1.474 89 C CB 0.491 28.112 27.740 -0.197 0.000 2.081 89 C HN 0.286 nan 8.230 nan 0.000 0.476 90 Y N 2.943 123.281 120.300 0.064 0.000 2.326 90 Y HA 0.454 4.953 4.550 -0.084 0.000 0.331 90 Y C 0.089 176.055 175.900 0.110 0.000 0.962 90 Y CA -0.504 57.647 58.100 0.085 0.000 1.167 90 Y CB 1.047 39.562 38.460 0.092 0.000 1.148 90 Y HN 0.703 nan 8.280 nan 0.000 0.463 91 E N 4.664 125.006 120.200 0.236 0.000 2.046 91 E HA 0.394 4.694 4.350 -0.083 0.000 0.279 91 E C -1.063 175.679 176.600 0.236 0.000 0.989 91 E CA -0.341 56.185 56.400 0.211 0.000 0.798 91 E CB 0.429 30.214 29.700 0.142 0.000 1.086 91 E HN 0.672 nan 8.360 nan 0.000 0.399 92 I N 5.825 126.562 120.570 0.278 0.000 2.243 92 I HA 0.110 4.230 4.170 -0.083 0.000 0.297 92 I C 0.289 176.502 176.117 0.161 0.000 1.161 92 I CA -0.729 60.715 61.300 0.240 0.000 1.298 92 I CB 0.081 38.218 38.000 0.229 0.000 1.475 92 I HN 0.285 nan 8.210 nan 0.000 0.561 93 K N 5.619 126.103 120.400 0.140 0.000 2.550 93 K HA 0.038 4.308 4.320 -0.083 0.000 0.280 93 K C 0.191 176.760 176.600 -0.052 0.000 0.987 93 K CA 0.486 56.813 56.287 0.067 0.000 1.048 93 K CB 0.558 33.103 32.500 0.074 0.000 0.879 93 K HN 0.563 nan 8.250 nan 0.000 0.491 94 E N -0.457 119.703 120.200 -0.066 0.000 2.232 94 E HA 0.403 4.703 4.350 -0.083 0.000 0.265 94 E C 0.296 176.802 176.600 -0.157 0.000 1.001 94 E CA -0.631 55.674 56.400 -0.158 0.000 0.870 94 E CB 1.064 30.733 29.700 -0.052 0.000 1.175 94 E HN 0.660 nan 8.360 nan 0.000 0.407 95 G N 0.258 108.926 108.800 -0.218 0.000 2.272 95 G HA2 -0.223 3.687 3.960 -0.083 0.000 0.280 95 G HA3 -0.223 3.687 3.960 -0.083 0.000 0.280 95 G C 0.108 174.922 174.900 -0.144 0.000 1.067 95 G CA 0.478 45.488 45.100 -0.150 0.000 0.902 95 G HN 0.403 nan 8.290 nan 0.000 0.500 96 V N -3.913 115.780 119.914 -0.367 0.000 3.193 96 V HA 0.933 5.003 4.120 -0.083 0.000 0.320 96 V C 1.594 177.468 176.094 -0.367 0.000 1.112 96 V CA 0.088 62.197 62.300 -0.318 0.000 1.026 96 V CB 1.021 32.594 31.823 -0.417 0.000 1.128 96 V HN 1.331 nan 8.190 nan 0.000 0.452 97 A N 1.134 123.872 122.820 -0.136 0.000 1.908 97 A HA -0.114 4.156 4.320 -0.083 0.000 0.218 97 A C 1.788 179.341 177.584 -0.052 0.000 1.181 97 A CA 2.227 54.259 52.037 -0.008 0.000 0.627 97 A CB -0.936 18.139 19.000 0.124 0.000 0.818 97 A HN 1.267 nan 8.150 nan 0.000 0.445 98 W N -0.345 120.942 121.300 -0.022 0.000 2.699 98 W HA -0.004 4.604 4.660 -0.086 0.000 0.249 98 W C -0.048 176.426 176.519 -0.074 0.000 1.280 98 W CA 0.694 58.018 57.345 -0.035 0.000 1.345 98 W CB -0.565 28.881 29.460 -0.023 0.000 1.128 98 W HN 0.275 nan 8.180 nan 0.000 0.642 99 D N 0.928 121.054 120.400 -0.457 0.000 2.363 99 D HA -0.068 4.522 4.640 -0.083 0.000 0.220 99 D C 0.474 176.606 176.300 -0.280 0.000 0.994 99 D CA 0.731 54.495 54.000 -0.394 0.000 0.890 99 D CB -0.155 40.292 40.800 -0.588 0.000 0.906 99 D HN 0.308 nan 8.370 nan 0.000 0.530 100 N N 0.614 119.156 118.700 -0.265 0.000 2.571 100 N HA 0.156 4.846 4.740 -0.083 0.000 0.298 100 N C -0.249 175.232 175.510 -0.049 0.000 1.671 100 N CA -0.136 52.769 53.050 -0.242 0.000 0.900 100 N CB 1.478 39.611 38.487 -0.590 0.000 1.365 100 N HN 0.099 nan 8.380 nan 0.000 0.493 101 I N 2.967 123.548 120.570 0.019 0.000 2.587 101 I HA 0.075 4.195 4.170 -0.083 0.000 0.284 101 I C -1.856 174.312 176.117 0.086 0.000 1.134 101 I CA -1.069 60.274 61.300 0.072 0.000 1.410 101 I CB 0.326 38.381 38.000 0.092 0.000 1.392 101 I HN -0.125 nan 8.210 nan 0.000 0.545 102 P HA 0.079 nan 4.420 nan 0.000 0.284 102 P C -0.777 176.612 177.300 0.148 0.000 1.253 102 P CA -0.363 62.805 63.100 0.114 0.000 0.800 102 P CB 0.808 32.562 31.700 0.089 0.000 0.961 103 F N 3.650 123.630 119.950 0.050 0.000 2.462 103 F HA 0.198 4.676 4.527 -0.082 0.000 0.354 103 F C 0.717 176.548 175.800 0.052 0.000 1.192 103 F CA 0.164 58.200 58.000 0.060 0.000 1.173 103 F CB -0.094 38.936 39.000 0.051 0.000 1.402 103 F HN 0.224 nan 8.300 nan 0.000 0.595 104 T N 0.645 115.032 114.554 -0.277 0.000 2.881 104 T HA 0.212 4.512 4.350 -0.083 0.000 0.278 104 T C 1.053 175.576 174.700 -0.295 0.000 0.982 104 T CA -0.767 61.227 62.100 -0.177 0.000 0.989 104 T CB 1.175 69.983 68.868 -0.099 0.000 1.058 104 T HN 0.387 nan 8.240 nan 0.000 0.529 105 D N 0.064 120.386 120.400 -0.130 0.000 2.158 105 D HA -0.132 4.458 4.640 -0.083 0.000 0.197 105 D C 1.754 177.972 176.300 -0.136 0.000 0.995 105 D CA 1.424 55.361 54.000 -0.106 0.000 0.846 105 D CB -0.126 40.651 40.800 -0.039 0.000 0.941 105 D HN 0.845 nan 8.370 nan 0.000 0.456 106 E N -0.284 119.846 120.200 -0.117 0.000 2.107 106 E HA -0.136 4.164 4.350 -0.083 0.000 0.191 106 E C 2.074 178.606 176.600 -0.114 0.000 0.982 106 E CA 0.234 56.583 56.400 -0.084 0.000 0.809 106 E CB -0.015 29.658 29.700 -0.044 0.000 0.756 106 E HN 0.075 nan 8.360 nan 0.000 0.459 107 L N 1.749 122.853 121.223 -0.198 0.000 2.046 107 L HA -0.158 4.132 4.340 -0.083 0.000 0.208 107 L C 2.307 178.999 176.870 -0.297 0.000 1.077 107 L CA 1.832 56.552 54.840 -0.200 0.000 0.747 107 L CB -0.447 41.448 42.059 -0.274 0.000 0.896 107 L HN -0.023 nan 8.230 nan 0.000 0.432 108 K N -1.050 119.029 120.400 -0.535 0.000 2.044 108 K HA -0.220 4.050 4.320 -0.083 0.000 0.210 108 K C 2.187 178.705 176.600 -0.137 0.000 1.049 108 K CA 1.382 57.502 56.287 -0.279 0.000 0.927 108 K CB -0.020 32.400 32.500 -0.133 0.000 0.713 108 K HN 0.182 nan 8.250 nan 0.000 0.443 109 R N 0.648 121.082 120.500 -0.110 0.000 2.096 109 R HA -0.120 4.170 4.340 -0.083 0.000 0.235 109 R C 2.314 178.580 176.300 -0.056 0.000 1.127 109 R CA 0.845 56.906 56.100 -0.064 0.000 0.968 109 R CB -1.109 29.166 30.300 -0.042 0.000 0.861 109 R HN 0.277 nan 8.270 nan 0.000 0.440 110 L N 0.979 122.181 121.223 -0.036 0.000 2.017 110 L HA -0.069 4.221 4.340 -0.083 0.000 0.208 110 L C 2.191 179.035 176.870 -0.043 0.000 1.073 110 L CA 2.104 56.965 54.840 0.036 0.000 0.745 110 L CB -0.896 41.255 42.059 0.152 0.000 0.894 110 L HN 0.173 nan 8.230 nan 0.000 0.432 111 A N -0.477 122.156 122.820 -0.311 0.000 1.908 111 A HA -0.202 4.068 4.320 -0.083 0.000 0.218 111 A C 2.266 179.623 177.584 -0.377 0.000 1.181 111 A CA 2.097 53.621 52.037 -0.856 0.000 0.627 111 A CB -1.015 17.304 19.000 -1.136 0.000 0.818 111 A HN 0.525 nan 8.150 nan 0.000 0.445 112 L N -0.402 120.698 121.223 -0.206 0.000 2.191 112 L HA -0.133 4.157 4.340 -0.083 0.000 0.212 112 L C 1.308 178.142 176.870 -0.060 0.000 1.103 112 L CA 0.934 55.710 54.840 -0.107 0.000 0.769 112 L CB -0.382 41.638 42.059 -0.065 0.000 0.908 112 L HN 0.422 nan 8.230 nan 0.000 0.438 113 N N -1.068 117.607 118.700 -0.041 0.000 2.214 113 N HA 0.075 4.765 4.740 -0.083 0.000 0.214 113 N C -0.083 175.451 175.510 0.039 0.000 1.132 113 N CA 0.139 53.192 53.050 0.004 0.000 0.856 113 N CB 0.736 39.231 38.487 0.014 0.000 1.020 113 N HN 0.124 nan 8.380 nan 0.000 0.509 114 T N 0.312 114.890 114.554 0.039 0.000 2.799 114 T HA 0.229 4.529 4.350 -0.083 0.000 0.286 114 T C 1.336 176.099 174.700 0.104 0.000 0.973 114 T CA -0.402 61.767 62.100 0.114 0.000 1.035 114 T CB 2.663 71.665 68.868 0.224 0.000 0.932 114 T HN 0.092 nan 8.240 nan 0.000 0.469 115 R N 1.705 122.279 120.500 0.123 0.000 2.112 115 R HA 0.420 4.709 4.340 -0.083 0.000 0.216 115 R C 0.334 176.706 176.300 0.120 0.000 1.080 115 R CA 0.421 56.588 56.100 0.111 0.000 0.996 115 R CB 0.282 30.655 30.300 0.121 0.000 0.902 115 R HN 0.690 nan 8.270 nan 0.000 0.449 116 A N 0.442 123.351 122.820 0.149 0.000 2.488 116 A HA 0.547 4.817 4.320 -0.083 0.000 0.298 116 A C -1.671 176.051 177.584 0.230 0.000 1.044 116 A CA -0.576 51.563 52.037 0.169 0.000 0.693 116 A CB 2.080 21.162 19.000 0.136 0.000 1.272 116 A HN 0.032 nan 8.150 nan 0.000 0.402 117 V N 1.339 121.386 119.914 0.221 0.000 2.876 117 V HA 0.725 4.795 4.120 -0.083 0.000 0.312 117 V C -0.923 175.214 176.094 0.071 0.000 1.085 117 V CA -0.474 61.940 62.300 0.189 0.000 0.945 117 V CB 1.681 33.639 31.823 0.224 0.000 1.017 117 V HN 1.521 nan 8.190 nan 0.000 0.428 118 C N 7.529 126.732 119.300 -0.162 0.000 2.408 118 C HA 0.936 5.346 4.460 -0.083 0.000 0.321 118 C C -0.847 174.097 174.990 -0.077 0.000 1.245 118 C CA -0.713 58.083 59.018 -0.371 0.000 1.523 118 C CB 0.179 27.109 27.740 -1.351 0.000 2.178 118 C HN 0.914 nan 8.230 nan 0.000 0.488 119 F N 3.898 123.762 119.950 -0.144 0.000 2.643 119 F HA 0.928 5.404 4.527 -0.085 0.000 0.314 119 F C -0.135 175.711 175.800 0.077 0.000 1.096 119 F CA -0.610 57.359 58.000 -0.051 0.000 0.953 119 F CB 0.904 39.892 39.000 -0.020 0.000 1.345 119 F HN 0.767 nan 8.300 nan 0.000 0.468 120 G N -0.118 108.689 108.800 0.011 0.000 3.140 120 G HA2 0.467 4.377 3.960 -0.083 0.000 0.271 120 G HA3 0.467 4.377 3.960 -0.083 0.000 0.271 120 G C -0.244 174.788 174.900 0.220 0.000 1.370 120 G CA -0.382 44.673 45.100 -0.076 0.000 1.014 120 G HN 1.069 nan 8.290 nan 0.000 0.541 121 S N -1.059 114.717 115.700 0.127 0.000 2.456 121 S HA -0.014 4.406 4.470 -0.083 0.000 0.224 121 S C 2.252 176.968 174.600 0.193 0.000 1.035 121 S CA 0.884 59.232 58.200 0.245 0.000 0.940 121 S CB -0.275 63.021 63.200 0.159 0.000 0.799 121 S HN 0.446 nan 8.310 nan 0.000 0.508 122 L N 2.569 123.860 121.223 0.114 0.000 2.046 122 L HA 0.220 4.510 4.340 -0.083 0.000 0.208 122 L C 2.488 179.474 176.870 0.193 0.000 1.077 122 L CA 1.919 56.834 54.840 0.125 0.000 0.747 122 L CB -1.091 40.962 42.059 -0.010 0.000 0.896 122 L HN 0.380 nan 8.230 nan 0.000 0.432 123 A N -1.452 121.457 122.820 0.148 0.000 2.209 123 A HA -0.111 4.159 4.320 -0.083 0.000 0.212 123 A C 1.922 179.643 177.584 0.229 0.000 1.158 123 A CA 0.982 53.182 52.037 0.271 0.000 0.742 123 A CB -0.515 18.572 19.000 0.144 0.000 0.790 123 A HN 0.711 nan 8.150 nan 0.000 0.472 124 Q N -0.492 119.423 119.800 0.190 0.000 2.320 124 Q HA -0.001 4.289 4.340 -0.083 0.000 0.201 124 Q C 1.783 177.857 176.000 0.123 0.000 0.910 124 Q CA 0.260 56.148 55.803 0.142 0.000 0.946 124 Q CB 0.082 28.905 28.738 0.141 0.000 1.062 124 Q HN 0.858 nan 8.270 nan 0.000 0.503 125 R N 0.352 120.935 120.500 0.140 0.000 2.120 125 R HA -0.028 4.262 4.340 -0.083 0.000 0.234 125 R C 0.810 177.141 176.300 0.051 0.000 1.123 125 R CA 0.843 57.014 56.100 0.117 0.000 0.975 125 R CB -0.179 30.190 30.300 0.116 0.000 0.866 125 R HN 0.026 nan 8.270 nan 0.000 0.446 126 N N 1.326 120.027 118.700 0.003 0.000 2.443 126 N HA -0.033 4.657 4.740 -0.083 0.000 0.295 126 N C 0.540 176.037 175.510 -0.022 0.000 1.076 126 N CA -0.131 52.894 53.050 -0.042 0.000 0.919 126 N CB 1.592 40.000 38.487 -0.131 0.000 1.176 126 N HN 0.362 nan 8.380 nan 0.000 0.487 127 E N 1.782 121.968 120.200 -0.024 0.000 2.118 127 E HA -0.143 4.157 4.350 -0.083 0.000 0.195 127 E C 1.252 177.842 176.600 -0.017 0.000 0.992 127 E CA 1.201 57.593 56.400 -0.014 0.000 0.804 127 E CB -0.101 29.591 29.700 -0.012 0.000 0.741 127 E HN 0.309 nan 8.360 nan 0.000 0.458 128 V N 1.524 121.417 119.914 -0.036 0.000 2.229 128 V HA -0.246 3.824 4.120 -0.083 0.000 0.243 128 V C 2.544 178.638 176.094 -0.000 0.000 1.042 128 V CA 2.083 64.368 62.300 -0.026 0.000 1.000 128 V CB -0.593 31.192 31.823 -0.062 0.000 0.637 128 V HN 0.294 nan 8.190 nan 0.000 0.446 129 S N -0.810 114.887 115.700 -0.006 0.000 2.382 129 S HA -0.225 4.195 4.470 -0.083 0.000 0.228 129 S C 2.089 176.718 174.600 0.047 0.000 1.027 129 S CA 1.774 59.999 58.200 0.042 0.000 0.991 129 S CB -0.405 62.840 63.200 0.075 0.000 0.823 129 S HN 0.492 nan 8.310 nan 0.000 0.469 130 R N 1.234 121.754 120.500 0.033 0.000 2.083 130 R HA -0.130 4.160 4.340 -0.083 0.000 0.237 130 R C 2.367 178.663 176.300 -0.005 0.000 1.137 130 R CA 1.534 57.648 56.100 0.024 0.000 0.951 130 R CB -0.527 29.785 30.300 0.021 0.000 0.851 130 R HN 0.378 nan 8.270 nan 0.000 0.434 131 A N -0.234 122.579 122.820 -0.012 0.000 1.902 131 A HA -0.138 4.132 4.320 -0.083 0.000 0.217 131 A C 2.187 179.739 177.584 -0.053 0.000 1.181 131 A CA 2.039 54.051 52.037 -0.042 0.000 0.623 131 A CB -0.862 18.116 19.000 -0.037 0.000 0.818 131 A HN 0.488 nan 8.150 nan 0.000 0.443 132 T N 0.278 114.850 114.554 0.030 0.000 2.708 132 T HA -0.096 4.204 4.350 -0.083 0.000 0.266 132 T C 1.807 176.599 174.700 0.153 0.000 1.037 132 T CA 1.543 63.734 62.100 0.152 0.000 1.146 132 T CB -0.411 68.582 68.868 0.208 0.000 0.865 132 T HN 0.413 nan 8.240 nan 0.000 0.435 133 I N 1.671 122.277 120.570 0.060 0.000 2.163 133 I HA -0.224 3.896 4.170 -0.083 0.000 0.243 133 I C 2.399 178.477 176.117 -0.065 0.000 1.085 133 I CA 1.081 62.373 61.300 -0.014 0.000 1.347 133 I CB -0.350 37.622 38.000 -0.047 0.000 1.044 133 I HN 0.173 nan 8.210 nan 0.000 0.408 134 N N 0.447 119.090 118.700 -0.095 0.000 2.188 134 N HA -0.158 4.532 4.740 -0.083 0.000 0.184 134 N C 1.922 177.355 175.510 -0.127 0.000 1.018 134 N CA 1.083 54.052 53.050 -0.135 0.000 0.858 134 N CB -0.370 38.045 38.487 -0.120 0.000 0.989 134 N HN 0.301 nan 8.380 nan 0.000 0.426 135 R N -0.337 120.054 120.500 -0.182 0.000 2.075 135 R HA -0.049 4.241 4.340 -0.083 0.000 0.232 135 R C 2.019 178.258 176.300 -0.103 0.000 1.126 135 R CA 0.793 56.683 56.100 -0.350 0.000 0.963 135 R CB -0.340 29.395 30.300 -0.942 0.000 0.858 135 R HN 0.132 nan 8.270 nan 0.000 0.435 136 F N 1.234 121.211 119.950 0.045 0.000 2.065 136 F HA -0.253 4.223 4.527 -0.084 0.000 0.298 136 F C 1.794 177.599 175.800 0.008 0.000 1.112 136 F CA 1.700 59.807 58.000 0.179 0.000 1.212 136 F CB -0.374 38.709 39.000 0.140 0.000 0.975 136 F HN -0.028 nan 8.300 nan 0.000 0.476 137 L N -0.122 121.211 121.223 0.183 0.000 2.042 137 L HA -0.257 4.033 4.340 -0.083 0.000 0.210 137 L C 2.128 178.965 176.870 -0.055 0.000 1.076 137 L CA 1.635 56.484 54.840 0.016 0.000 0.749 137 L CB -0.832 41.121 42.059 -0.178 0.000 0.893 137 L HN 0.110 nan 8.230 nan 0.000 0.432 138 D N -0.836 119.519 120.400 -0.075 0.000 2.219 138 D HA -0.060 4.530 4.640 -0.083 0.000 0.205 138 D C 1.161 177.416 176.300 -0.075 0.000 0.970 138 D CA 0.704 54.658 54.000 -0.076 0.000 0.851 138 D CB -0.187 40.559 40.800 -0.091 0.000 0.943 138 D HN 0.282 nan 8.370 nan 0.000 0.488 142 D N -0.834 119.577 120.400 0.019 0.000 2.538 142 D HA 0.077 4.667 4.640 -0.083 0.000 0.241 142 D C 1.195 177.516 176.300 0.035 0.000 1.297 142 D CA -0.314 53.708 54.000 0.036 0.000 0.804 142 D CB -0.344 40.483 40.800 0.045 0.000 1.122 142 D HN 0.422 nan 8.370 nan 0.000 0.519 143 I N -2.751 117.835 120.570 0.026 0.000 3.444 143 I HA 0.237 4.357 4.170 -0.083 0.000 0.287 143 I C -0.029 176.104 176.117 0.027 0.000 1.302 143 I CA 0.456 61.771 61.300 0.025 0.000 1.368 143 I CB 0.102 38.113 38.000 0.018 0.000 1.048 143 I HN -0.261 nan 8.210 nan 0.000 0.487 144 D N 1.686 122.104 120.400 0.031 0.000 2.788 144 D HA 0.247 4.837 4.640 -0.083 0.000 0.289 144 D C 1.304 177.627 176.300 0.039 0.000 1.340 144 D CA 0.442 54.461 54.000 0.031 0.000 0.831 144 D CB 0.973 41.790 40.800 0.028 0.000 1.103 144 D HN 0.485 nan 8.370 nan 0.000 0.476 145 G N 1.275 110.101 108.800 0.043 0.000 2.159 145 G HA2 -0.318 3.592 3.960 -0.083 0.000 0.256 145 G HA3 -0.318 3.592 3.960 -0.083 0.000 0.256 145 G C 0.449 175.384 174.900 0.059 0.000 0.977 145 G CA -0.106 45.024 45.100 0.049 0.000 0.652 145 G HN 0.311 nan 8.290 nan 0.000 0.531 146 Q N -0.451 119.386 119.800 0.062 0.000 2.395 146 Q HA 0.610 4.900 4.340 -0.083 0.000 0.271 146 Q C 0.807 176.860 176.000 0.089 0.000 1.026 146 Q CA 0.434 56.282 55.803 0.074 0.000 0.900 146 Q CB 0.675 29.456 28.738 0.071 0.000 1.266 146 Q HN 0.484 nan 8.270 nan 0.000 0.430 147 L N 2.341 123.627 121.223 0.104 0.000 2.296 147 L HA 0.457 4.747 4.340 -0.083 0.000 0.286 147 L C -0.270 176.690 176.870 0.150 0.000 1.023 147 L CA -0.541 54.373 54.840 0.123 0.000 0.812 147 L CB 1.124 43.256 42.059 0.122 0.000 1.223 147 L HN 0.446 nan 8.230 nan 0.000 0.421 148 K N 5.393 125.892 120.400 0.166 0.000 2.527 148 K HA 0.518 4.788 4.320 -0.083 0.000 0.240 148 K C -0.945 175.813 176.600 0.265 0.000 0.989 148 K CA -0.252 56.172 56.287 0.228 0.000 0.985 148 K CB 1.542 34.166 32.500 0.205 0.000 1.221 148 K HN 0.482 nan 8.250 nan 0.000 0.458 149 I N 3.426 124.127 120.570 0.218 0.000 2.297 149 I HA 0.179 4.299 4.170 -0.083 0.000 0.291 149 I C -0.430 175.651 176.117 -0.060 0.000 1.033 149 I CA -0.739 60.608 61.300 0.077 0.000 1.253 149 I CB 0.294 38.279 38.000 -0.026 0.000 1.396 149 I HN 0.414 nan 8.210 nan 0.000 0.476 150 F N 6.729 126.460 119.950 -0.365 0.000 2.368 150 F HA 0.262 4.735 4.527 -0.090 0.000 0.362 150 F C 0.303 175.827 175.800 -0.460 0.000 1.137 150 F CA -1.099 56.425 58.000 -0.792 0.000 1.161 150 F CB 0.225 38.870 39.000 -0.592 0.000 1.265 150 F HN 0.360 nan 8.300 nan 0.000 0.530 151 D N 6.743 126.801 120.400 -0.570 0.000 2.494 151 D HA 0.042 4.632 4.640 -0.083 0.000 0.217 151 D C 1.565 177.443 176.300 -0.703 0.000 1.153 151 D CA 0.096 53.794 54.000 -0.504 0.000 0.954 151 D CB 0.146 40.740 40.800 -0.342 0.000 1.034 151 D HN 0.737 nan 8.370 nan 0.000 0.518 152 I N 2.478 122.475 120.570 -0.954 0.000 2.208 152 I HA -0.289 3.831 4.170 -0.083 0.000 0.245 152 I C 0.094 175.854 176.117 -0.595 0.000 1.097 152 I CA 0.735 61.316 61.300 -1.198 0.000 1.363 152 I CB 0.012 37.425 38.000 -0.979 0.000 1.051 152 I HN 0.321 nan 8.210 nan 0.000 0.413 153 N N 2.558 121.010 118.700 -0.414 0.000 2.652 153 N HA -0.191 4.498 4.740 -0.083 0.000 0.281 153 N C -0.692 174.701 175.510 -0.195 0.000 1.084 153 N CA 0.726 53.618 53.050 -0.264 0.000 0.775 153 N CB -1.183 37.167 38.487 -0.228 0.000 0.923 153 N HN 0.365 nan 8.380 nan 0.000 0.558 154 L N 1.369 122.465 121.223 -0.211 0.000 2.455 154 L HA 0.123 4.413 4.340 -0.083 0.000 0.272 154 L C 1.075 177.947 176.870 0.002 0.000 1.174 154 L CA 0.265 55.005 54.840 -0.168 0.000 0.869 154 L CB 0.444 42.261 42.059 -0.404 0.000 1.130 154 L HN -0.011 nan 8.230 nan 0.000 0.474 155 R N 4.149 124.750 120.500 0.169 0.000 2.439 155 R HA 0.383 4.673 4.340 -0.083 0.000 0.310 155 R C -0.017 176.482 176.300 0.331 0.000 0.955 155 R CA -0.552 55.683 56.100 0.224 0.000 0.853 155 R CB 1.923 32.359 30.300 0.227 0.000 1.171 155 R HN 0.785 nan 8.270 nan 0.000 0.449 156 Q N 0.763 120.688 119.800 0.209 0.000 1.918 156 Q HA -0.275 4.015 4.340 -0.083 0.000 0.390 156 Q C -0.385 175.620 176.000 0.009 0.000 0.761 156 Q CA 1.815 57.663 55.803 0.074 0.000 0.885 156 Q CB -0.647 28.099 28.738 0.013 0.000 3.219 156 Q HN 0.594 nan 8.270 nan 0.000 0.778 157 D N -0.174 120.030 120.400 -0.325 0.000 2.670 157 D HA 0.203 4.793 4.640 -0.083 0.000 0.255 157 D C -0.685 175.297 176.300 -0.530 0.000 1.286 157 D CA 0.093 53.809 54.000 -0.473 0.000 0.830 157 D CB 0.029 40.560 40.800 -0.449 0.000 1.065 157 D HN 0.077 nan 8.370 nan 0.000 0.486 158 F N 2.071 122.023 119.950 0.004 0.000 2.640 158 F HA 0.162 4.639 4.527 -0.082 0.000 0.354 158 F C -0.145 175.769 175.800 0.191 0.000 1.213 158 F CA -0.569 57.472 58.000 0.068 0.000 1.314 158 F CB -0.792 38.293 39.000 0.142 0.000 1.679 158 F HN -0.041 nan 8.300 nan 0.000 0.622 159 Y N -1.873 118.513 120.300 0.144 0.000 2.573 159 Y HA 0.619 5.110 4.550 -0.098 0.000 0.328 159 Y C -0.707 175.222 175.900 0.048 0.000 1.170 159 Y CA -2.017 56.143 58.100 0.100 0.000 1.078 159 Y CB 0.649 39.156 38.460 0.078 0.000 1.341 159 Y HN 0.027 nan 8.280 nan 0.000 0.459 160 T N -1.678 112.981 114.554 0.175 0.000 2.930 160 T HA 0.373 4.673 4.350 -0.083 0.000 0.290 160 T C 0.507 175.284 174.700 0.127 0.000 1.052 160 T CA -0.766 61.383 62.100 0.082 0.000 1.017 160 T CB 2.410 71.301 68.868 0.038 0.000 1.137 160 T HN 0.968 nan 8.240 nan 0.000 0.511 161 K N 0.322 120.754 120.400 0.052 0.000 2.063 161 K HA -0.196 4.073 4.320 -0.083 0.000 0.208 161 K C 2.084 178.759 176.600 0.124 0.000 1.048 161 K CA 1.910 58.214 56.287 0.028 0.000 0.928 161 K CB -0.140 32.282 32.500 -0.129 0.000 0.713 161 K HN 0.812 nan 8.250 nan 0.000 0.442 162 E N 0.213 120.460 120.200 0.079 0.000 2.051 162 E HA -0.164 4.136 4.350 -0.083 0.000 0.192 162 E C 1.895 178.518 176.600 0.039 0.000 0.991 162 E CA 1.344 57.788 56.400 0.074 0.000 0.799 162 E CB 0.032 29.760 29.700 0.047 0.000 0.748 162 E HN 0.162 nan 8.360 nan 0.000 0.449 163 V N 1.685 121.621 119.914 0.036 0.000 2.332 163 V HA -0.283 3.787 4.120 -0.083 0.000 0.248 163 V C 2.544 178.585 176.094 -0.088 0.000 1.055 163 V CA 1.649 63.953 62.300 0.007 0.000 1.038 163 V CB -0.443 31.425 31.823 0.074 0.000 0.651 163 V HN 0.331 nan 8.190 nan 0.000 0.450 164 L N -0.386 120.794 121.223 -0.072 0.000 2.044 164 L HA -0.152 4.138 4.340 -0.083 0.000 0.205 164 L C 2.708 179.143 176.870 -0.726 0.000 1.075 164 L CA 1.986 56.613 54.840 -0.355 0.000 0.747 164 L CB -0.685 41.268 42.059 -0.178 0.000 0.903 164 L HN 0.309 nan 8.230 nan 0.000 0.435 165 R N 0.435 120.820 120.500 -0.192 0.000 2.081 165 R HA -0.167 4.123 4.340 -0.083 0.000 0.235 165 R C 2.087 178.320 176.300 -0.113 0.000 1.131 165 R CA 1.442 57.515 56.100 -0.045 0.000 0.960 165 R CB -0.136 30.330 30.300 0.276 0.000 0.856 165 R HN 0.244 nan 8.270 nan 0.000 0.436 166 E N 0.281 120.416 120.200 -0.110 0.000 2.152 166 E HA -0.066 4.234 4.350 -0.083 0.000 0.192 166 E C 2.047 178.532 176.600 -0.192 0.000 0.983 166 E CA 1.230 57.575 56.400 -0.093 0.000 0.818 166 E CB 0.010 29.672 29.700 -0.063 0.000 0.758 166 E HN 0.368 nan 8.360 nan 0.000 0.467 167 S N 0.732 116.203 115.700 -0.381 0.000 2.387 167 S HA -0.054 4.366 4.470 -0.083 0.000 0.226 167 S C 1.658 175.983 174.600 -0.458 0.000 1.026 167 S CA 0.528 58.384 58.200 -0.575 0.000 0.972 167 S CB -0.215 62.187 63.200 -1.330 0.000 0.814 167 S HN 0.144 nan 8.310 nan 0.000 0.477 168 F N 2.139 121.789 119.950 -0.499 0.000 2.134 168 F HA 0.007 4.476 4.527 -0.097 0.000 0.299 168 F C 2.156 177.657 175.800 -0.499 0.000 1.097 168 F CA 0.562 58.161 58.000 -0.669 0.000 1.264 168 F CB -0.783 37.349 39.000 -1.446 0.000 1.001 168 F HN 0.149 nan 8.300 nan 0.000 0.479 169 K N -0.189 120.158 120.400 -0.090 0.000 2.097 169 K HA -0.140 4.130 4.320 -0.083 0.000 0.206 169 K C 2.168 178.813 176.600 0.075 0.000 1.049 169 K CA 1.266 57.631 56.287 0.130 0.000 0.933 169 K CB -0.166 32.417 32.500 0.137 0.000 0.717 169 K HN 0.197 nan 8.250 nan 0.000 0.442 170 R N 0.262 120.767 120.500 0.008 0.000 2.200 170 R HA 0.012 4.302 4.340 -0.083 0.000 0.208 170 R C 1.359 177.706 176.300 0.078 0.000 1.033 170 R CA 0.484 56.587 56.100 0.005 0.000 1.000 170 R CB -0.154 30.090 30.300 -0.093 0.000 0.906 170 R HN 0.331 nan 8.270 nan 0.000 0.462 171 C N 1.065 120.450 119.300 0.142 0.000 2.422 171 C HA 0.337 4.747 4.460 -0.083 0.000 0.364 171 C C 0.954 176.042 174.990 0.164 0.000 1.251 171 C CA -0.842 58.311 59.018 0.224 0.000 2.441 171 C CB 1.018 28.928 27.740 0.282 0.000 2.393 171 C HN 0.512 nan 8.230 nan 0.000 0.606 172 N N -0.219 118.580 118.700 0.164 0.000 2.143 172 N HA 0.311 5.001 4.740 -0.083 0.000 0.222 172 N C -0.528 175.059 175.510 0.128 0.000 1.264 172 N CA -0.096 53.035 53.050 0.135 0.000 0.897 172 N CB -0.056 38.502 38.487 0.119 0.000 1.092 172 N HN 0.799 nan 8.380 nan 0.000 0.516 173 I N 0.872 121.520 120.570 0.130 0.000 2.569 173 I HA 0.336 4.456 4.170 -0.083 0.000 0.290 173 I C -1.563 174.596 176.117 0.070 0.000 1.088 173 I CA -1.171 60.187 61.300 0.095 0.000 1.047 173 I CB 2.550 40.613 38.000 0.106 0.000 1.237 173 I HN -0.070 nan 8.210 nan 0.000 0.421 174 L N 7.161 128.396 121.223 0.020 0.000 2.322 174 L HA 0.541 4.831 4.340 -0.083 0.000 0.281 174 L C -0.699 176.101 176.870 -0.118 0.000 1.014 174 L CA -0.184 54.643 54.840 -0.021 0.000 0.815 174 L CB 1.362 43.407 42.059 -0.023 0.000 1.247 174 L HN 0.521 nan 8.230 nan 0.000 0.421 175 K N 5.962 126.247 120.400 -0.192 0.000 2.358 175 K HA 0.667 4.937 4.320 -0.083 0.000 0.260 175 K C -1.668 174.768 176.600 -0.273 0.000 0.956 175 K CA -0.554 55.592 56.287 -0.236 0.000 0.834 175 K CB 1.289 33.645 32.500 -0.241 0.000 1.102 175 K HN 0.777 nan 8.250 nan 0.000 0.431 176 I N 3.262 123.694 120.570 -0.231 0.000 2.827 176 I HA 0.327 4.447 4.170 -0.083 0.000 0.298 176 I C -1.420 174.593 176.117 -0.174 0.000 1.235 176 I CA -0.859 60.315 61.300 -0.210 0.000 1.021 176 I CB 1.981 39.879 38.000 -0.170 0.000 1.259 176 I HN 0.849 nan 8.210 nan 0.000 0.427 177 N N 3.581 122.187 118.700 -0.157 0.000 2.476 177 N HA 0.225 4.915 4.740 -0.083 0.000 0.276 177 N C 0.276 175.738 175.510 -0.081 0.000 1.204 177 N CA -0.236 52.744 53.050 -0.116 0.000 0.974 177 N CB 0.724 39.141 38.487 -0.118 0.000 1.204 177 N HN 0.606 nan 8.380 nan 0.000 0.543 178 D N -0.475 119.897 120.400 -0.046 0.000 2.219 178 D HA -0.170 4.419 4.640 -0.083 0.000 0.205 178 D C 0.711 176.988 176.300 -0.038 0.000 0.970 178 D CA 1.201 55.181 54.000 -0.034 0.000 0.851 178 D CB -0.096 40.704 40.800 0.000 0.000 0.943 178 D HN 0.584 nan 8.370 nan 0.000 0.488 179 E N 0.947 121.124 120.200 -0.039 0.000 2.072 179 E HA -0.098 4.202 4.350 -0.083 0.000 0.190 179 E C 2.088 178.658 176.600 -0.050 0.000 0.982 179 E CA 0.629 57.008 56.400 -0.035 0.000 0.803 179 E CB -0.238 29.445 29.700 -0.028 0.000 0.755 179 E HN 0.579 nan 8.360 nan 0.000 0.453 180 E N 0.745 120.899 120.200 -0.076 0.000 2.110 180 E HA -0.171 4.129 4.350 -0.083 0.000 0.193 180 E C 2.089 178.648 176.600 -0.069 0.000 0.988 180 E CA 0.541 56.880 56.400 -0.102 0.000 0.804 180 E CB -0.115 29.498 29.700 -0.145 0.000 0.745 180 E HN 0.022 nan 8.360 nan 0.000 0.458 181 L N 0.640 121.825 121.223 -0.063 0.000 2.046 181 L HA -0.172 4.118 4.340 -0.083 0.000 0.208 181 L C 2.181 179.034 176.870 -0.029 0.000 1.077 181 L CA 1.353 56.165 54.840 -0.047 0.000 0.747 181 L CB -0.302 41.713 42.059 -0.073 0.000 0.896 181 L HN -0.041 nan 8.230 nan 0.000 0.432 182 V N -0.674 119.220 119.914 -0.033 0.000 2.255 182 V HA -0.344 3.726 4.120 -0.083 0.000 0.247 182 V C 2.476 178.552 176.094 -0.031 0.000 1.051 182 V CA 2.322 64.606 62.300 -0.028 0.000 1.018 182 V CB -1.186 30.624 31.823 -0.021 0.000 0.641 182 V HN 0.557 nan 8.190 nan 0.000 0.445 183 T N 0.532 115.072 114.554 -0.024 0.000 2.665 183 T HA -0.184 4.116 4.350 -0.083 0.000 0.268 183 T C 1.874 176.579 174.700 0.007 0.000 1.035 183 T CA 1.768 63.863 62.100 -0.009 0.000 1.151 183 T CB -0.306 68.552 68.868 -0.017 0.000 0.862 183 T HN 0.189 nan 8.240 nan 0.000 0.438 184 I N 2.217 122.815 120.570 0.046 0.000 2.163 184 I HA -0.162 3.958 4.170 -0.083 0.000 0.243 184 I C 2.870 179.029 176.117 0.069 0.000 1.085 184 I CA 1.684 63.102 61.300 0.198 0.000 1.347 184 I CB -1.738 36.413 38.000 0.251 0.000 1.044 184 I HN 0.366 nan 8.210 nan 0.000 0.408 185 S N 0.994 116.611 115.700 -0.137 0.000 2.368 185 S HA -0.134 4.286 4.470 -0.083 0.000 0.225 185 S C 1.519 175.883 174.600 -0.392 0.000 1.030 185 S CA 0.318 58.213 58.200 -0.508 0.000 0.999 185 S CB -0.371 62.697 63.200 -0.221 0.000 0.844 185 S HN 0.346 nan 8.310 nan 0.000 0.459 189 G N 1.164 109.913 108.800 -0.084 0.000 2.165 189 G HA2 -0.296 3.614 3.960 -0.083 0.000 0.226 189 G HA3 -0.296 3.614 3.960 -0.083 0.000 0.226 189 G C -0.322 174.656 174.900 0.130 0.000 1.035 189 G CA 0.207 45.324 45.100 0.030 0.000 0.744 189 G HN 0.788 nan 8.290 nan 0.000 0.501 190 Y N -2.846 117.502 120.300 0.080 0.000 2.685 190 Y HA 0.532 5.049 4.550 -0.055 0.000 0.284 190 Y C -1.258 174.662 175.900 0.035 0.000 0.944 190 Y CA -1.846 56.284 58.100 0.050 0.000 1.107 190 Y CB 0.460 38.947 38.460 0.044 0.000 1.188 190 Y HN 0.078 nan 8.280 nan 0.000 0.635 191 P HA -0.020 nan 4.420 nan 0.000 0.221 191 P C 1.418 178.742 177.300 0.039 0.000 1.150 191 P CA 1.775 64.873 63.100 -0.003 0.000 0.800 191 P CB 0.229 31.914 31.700 -0.025 0.000 0.787 192 G N 0.275 109.110 108.800 0.057 0.000 2.985 192 G HA2 0.158 4.068 3.960 -0.083 0.000 0.209 192 G HA3 0.158 4.068 3.960 -0.083 0.000 0.209 192 G C 0.952 175.882 174.900 0.050 0.000 1.165 192 G CA -0.182 44.945 45.100 0.044 0.000 0.776 192 G HN 0.374 nan 8.290 nan 0.000 0.541 193 I N -2.262 118.353 120.570 0.075 0.000 3.078 193 I HA 0.545 4.665 4.170 -0.083 0.000 0.318 193 I C -0.152 175.990 176.117 0.041 0.000 1.016 193 I CA -1.060 60.276 61.300 0.061 0.000 1.130 193 I CB 0.907 38.952 38.000 0.074 0.000 1.397 193 I HN -0.160 nan 8.210 nan 0.000 0.570 194 D N 1.368 121.784 120.400 0.027 0.000 2.449 194 D HA -0.017 4.572 4.640 -0.083 0.000 0.236 194 D C 0.815 177.098 176.300 -0.028 0.000 1.149 194 D CA -0.158 53.846 54.000 0.006 0.000 0.878 194 D CB 0.900 41.714 40.800 0.023 0.000 1.198 194 D HN 0.607 nan 8.370 nan 0.000 0.446 195 L N 2.935 124.120 121.223 -0.062 0.000 1.997 195 L HA -0.259 4.031 4.340 -0.083 0.000 0.216 195 L C 2.019 178.747 176.870 -0.237 0.000 1.074 195 L CA 1.952 56.715 54.840 -0.129 0.000 0.763 195 L CB -0.924 41.046 42.059 -0.148 0.000 0.890 195 L HN 0.643 nan 8.230 nan 0.000 0.434 196 Q N -1.104 118.562 119.800 -0.224 0.000 2.084 196 Q HA -0.215 4.075 4.340 -0.083 0.000 0.202 196 Q C 1.823 177.551 176.000 -0.452 0.000 0.978 196 Q CA 1.647 57.218 55.803 -0.386 0.000 0.844 196 Q CB -0.232 28.460 28.738 -0.077 0.000 0.898 196 Q HN 0.578 nan 8.270 nan 0.000 0.426 197 D N 0.696 121.053 120.400 -0.071 0.000 2.178 197 D HA -0.114 4.476 4.640 -0.083 0.000 0.201 197 D C 1.619 177.861 176.300 -0.098 0.000 0.980 197 D CA 1.060 55.106 54.000 0.076 0.000 0.842 197 D CB -0.008 40.841 40.800 0.082 0.000 0.948 197 D HN 0.208 nan 8.370 nan 0.000 0.472 198 K N 0.039 120.354 120.400 -0.142 0.000 2.057 198 K HA -0.088 4.182 4.320 -0.083 0.000 0.207 198 K C 2.301 178.743 176.600 -0.263 0.000 1.049 198 K CA 0.942 57.167 56.287 -0.104 0.000 0.931 198 K CB -0.165 32.358 32.500 0.039 0.000 0.714 198 K HN 0.164 nan 8.250 nan 0.000 0.440 199 C N -0.399 118.582 119.300 -0.531 0.000 2.440 199 C HA -0.067 4.343 4.460 -0.083 0.000 0.278 199 C C 2.295 176.914 174.990 -0.619 0.000 1.295 199 C CA 0.143 58.668 59.018 -0.822 0.000 1.738 199 C CB -1.072 25.613 27.740 -1.759 0.000 1.987 199 C HN 0.593 nan 8.230 nan 0.000 0.492 200 W N 1.011 122.053 121.300 -0.429 0.000 2.363 200 W HA -0.054 4.555 4.660 -0.086 0.000 0.296 200 W C 2.292 178.661 176.519 -0.250 0.000 1.212 200 W CA 0.304 57.488 57.345 -0.269 0.000 1.260 200 W CB -0.474 28.878 29.460 -0.181 0.000 1.131 200 W HN 0.250 nan 8.180 nan 0.000 0.530 201 I N 0.188 120.701 120.570 -0.095 0.000 2.127 201 I HA -0.353 3.767 4.170 -0.083 0.000 0.241 201 I C 2.268 178.266 176.117 -0.198 0.000 1.075 201 I CA 1.450 62.610 61.300 -0.233 0.000 1.334 201 I CB -0.875 36.798 38.000 -0.545 0.000 1.040 201 I HN -0.013 nan 8.210 nan 0.000 0.405 202 L N -0.195 120.913 121.223 -0.193 0.000 2.046 202 L HA -0.233 4.056 4.340 -0.083 0.000 0.208 202 L C 2.579 179.421 176.870 -0.047 0.000 1.077 202 L CA 1.000 55.762 54.840 -0.130 0.000 0.747 202 L CB -0.555 41.356 42.059 -0.247 0.000 0.896 202 L HN 0.259 nan 8.230 nan 0.000 0.432 203 L N -0.102 121.088 121.223 -0.054 0.000 2.012 203 L HA -0.210 4.080 4.340 -0.083 0.000 0.210 203 L C 2.558 179.454 176.870 0.045 0.000 1.073 203 L CA 2.125 56.986 54.840 0.034 0.000 0.748 203 L CB -0.516 41.617 42.059 0.123 0.000 0.891 203 L HN 0.185 nan 8.230 nan 0.000 0.431 204 A N -1.017 121.809 122.820 0.009 0.000 1.855 204 A HA -0.171 4.099 4.320 -0.083 0.000 0.213 204 A C 2.405 179.928 177.584 -0.102 0.000 1.195 204 A CA 1.449 53.470 52.037 -0.028 0.000 0.610 204 A CB -0.587 18.387 19.000 -0.044 0.000 0.837 204 A HN 0.414 nan 8.150 nan 0.000 0.444 205 K N -1.626 118.648 120.400 -0.210 0.000 2.103 205 K HA -0.180 4.090 4.320 -0.083 0.000 0.207 205 K C 0.802 177.082 176.600 -0.535 0.000 1.048 205 K CA 1.746 57.776 56.287 -0.429 0.000 0.930 205 K CB -0.243 31.879 32.500 -0.630 0.000 0.716 205 K HN 0.549 nan 8.250 nan 0.000 0.444 206 Y N 0.307 120.570 120.300 -0.062 0.000 2.555 206 Y HA 0.171 4.666 4.550 -0.092 0.000 0.259 206 Y C 0.091 175.992 175.900 0.002 0.000 1.179 206 Y CA -0.456 57.628 58.100 -0.026 0.000 1.230 206 Y CB 0.009 38.443 38.460 -0.045 0.000 1.146 206 Y HN 0.172 nan 8.280 nan 0.000 0.526 207 N N 1.147 119.895 118.700 0.080 0.000 2.705 207 N HA -0.220 4.470 4.740 -0.083 0.000 0.255 207 N C -1.086 174.485 175.510 0.101 0.000 1.008 207 N CA 0.353 53.447 53.050 0.074 0.000 0.742 207 N CB -1.221 37.303 38.487 0.061 0.000 0.906 207 N HN 0.398 nan 8.380 nan 0.000 0.541 208 L N 0.423 121.711 121.223 0.108 0.000 2.397 208 L HA 0.204 4.494 4.340 -0.083 0.000 0.271 208 L C 1.487 178.422 176.870 0.107 0.000 1.148 208 L CA -0.416 54.489 54.840 0.108 0.000 0.825 208 L CB 0.562 42.675 42.059 0.090 0.000 1.117 208 L HN 0.153 nan 8.230 nan 0.000 0.456 212 I N 5.328 125.833 120.570 -0.108 0.000 2.315 212 I HA 0.352 4.472 4.170 -0.083 0.000 0.291 212 I C -0.738 175.311 176.117 -0.113 0.000 1.006 212 I CA -0.472 60.725 61.300 -0.172 0.000 1.265 212 I CB 1.578 39.380 38.000 -0.330 0.000 1.387 212 I HN 0.367 nan 8.210 nan 0.000 0.475 213 L N 7.823 129.049 121.223 0.005 0.000 2.316 213 L HA 0.490 4.780 4.340 -0.083 0.000 0.280 213 L C 0.193 177.088 176.870 0.042 0.000 1.006 213 L CA 0.019 54.881 54.840 0.036 0.000 0.836 213 L CB 1.439 43.599 42.059 0.169 0.000 1.221 213 L HN 0.667 nan 8.230 nan 0.000 0.418 214 T N 0.755 115.260 114.554 -0.081 0.000 2.829 214 T HA 0.415 4.715 4.350 -0.083 0.000 0.282 214 T C 0.278 174.972 174.700 -0.010 0.000 0.990 214 T CA -0.578 61.461 62.100 -0.102 0.000 1.028 214 T CB 1.031 69.732 68.868 -0.278 0.000 0.951 214 T HN 0.689 nan 8.240 nan 0.000 0.460 215 C N 2.882 122.212 119.300 0.049 0.000 2.969 215 C HA 0.738 5.148 4.460 -0.083 0.000 0.260 215 C C 1.869 176.889 174.990 0.050 0.000 1.618 215 C CA -0.269 58.800 59.018 0.085 0.000 1.774 215 C CB -1.470 26.395 27.740 0.208 0.000 3.063 215 C HN 1.443 nan 8.230 nan 0.000 0.506 216 G N 3.085 111.886 108.800 0.002 0.000 2.622 216 G HA2 -0.390 3.520 3.960 -0.083 0.000 0.307 216 G HA3 -0.390 3.520 3.960 -0.083 0.000 0.307 216 G C 0.927 175.834 174.900 0.013 0.000 1.226 216 G CA 0.851 45.949 45.100 -0.004 0.000 0.997 216 G HN 0.889 nan 8.290 nan 0.000 0.551 217 I N -0.839 119.744 120.570 0.021 0.000 2.700 217 I HA 0.037 4.157 4.170 -0.083 0.000 0.261 217 I C 1.659 177.807 176.117 0.052 0.000 1.219 217 I CA 2.371 63.688 61.300 0.027 0.000 1.463 217 I CB -0.481 37.535 38.000 0.025 0.000 1.092 217 I HN 0.367 nan 8.210 nan 0.000 0.452 218 N N 1.484 120.232 118.700 0.081 0.000 2.370 218 N HA 0.350 5.040 4.740 -0.083 0.000 0.198 218 N C 0.617 176.260 175.510 0.223 0.000 1.156 218 N CA 0.552 53.688 53.050 0.145 0.000 0.839 218 N CB 0.635 39.212 38.487 0.150 0.000 0.989 218 N HN 0.675 nan 8.380 nan 0.000 0.468 219 G N 0.216 109.074 108.800 0.096 0.000 2.548 219 G HA2 -0.115 3.794 3.960 -0.083 0.000 0.208 219 G HA3 -0.115 3.794 3.960 -0.083 0.000 0.208 219 G C -0.924 173.955 174.900 -0.035 0.000 1.308 219 G CA -0.379 44.683 45.100 -0.063 0.000 0.924 219 G HN 0.477 nan 8.290 nan 0.000 0.540 220 S N -1.391 114.184 115.700 -0.210 0.000 2.537 220 S HA 0.771 5.191 4.470 -0.083 0.000 0.270 220 S C -1.354 173.205 174.600 -0.069 0.000 1.142 220 S CA -0.794 57.406 58.200 -0.000 0.000 0.870 220 S CB 2.111 65.362 63.200 0.086 0.000 1.112 220 S HN 1.313 nan 8.310 nan 0.000 0.466 221 Y N 0.255 120.608 120.300 0.089 0.000 2.429 221 Y HA 0.689 5.190 4.550 -0.081 0.000 0.342 221 Y C -0.390 175.334 175.900 -0.293 0.000 1.004 221 Y CA -1.014 57.062 58.100 -0.040 0.000 1.075 221 Y CB 2.239 40.638 38.460 -0.102 0.000 1.214 221 Y HN 0.631 nan 8.280 nan 0.000 0.455 222 V N 4.027 123.775 119.914 -0.276 0.000 2.407 222 V HA 0.361 4.431 4.120 -0.083 0.000 0.291 222 V C -0.955 175.008 176.094 -0.219 0.000 1.018 222 V CA -1.074 61.087 62.300 -0.231 0.000 0.842 222 V CB 0.683 32.351 31.823 -0.257 0.000 0.996 222 V HN 0.486 nan 8.190 nan 0.000 0.426 223 F N 3.169 123.080 119.950 -0.065 0.000 2.404 223 F HA 0.668 5.148 4.527 -0.078 0.000 0.345 223 F C 0.926 176.757 175.800 0.051 0.000 1.110 223 F CA -0.258 57.695 58.000 -0.079 0.000 1.130 223 F CB 1.809 40.611 39.000 -0.330 0.000 1.129 223 F HN 0.583 nan 8.300 nan 0.000 0.500 224 T N 0.600 115.342 114.554 0.314 0.000 2.901 224 T HA 0.566 4.866 4.350 -0.083 0.000 0.293 224 T C -3.067 171.862 174.700 0.381 0.000 1.084 224 T CA -3.026 59.246 62.100 0.286 0.000 1.008 224 T CB 1.883 70.868 68.868 0.196 0.000 1.170 224 T HN 0.074 nan 8.240 nan 0.000 0.509 225 P HA 0.259 nan 4.420 nan 0.000 0.260 225 P C 1.143 178.534 177.300 0.151 0.000 1.185 225 P CA 1.333 64.559 63.100 0.211 0.000 0.763 225 P CB -0.070 31.694 31.700 0.105 0.000 0.776 226 G N 1.739 110.570 108.800 0.051 0.000 2.175 226 G HA2 -0.213 3.697 3.960 -0.083 0.000 0.265 226 G HA3 -0.213 3.697 3.960 -0.083 0.000 0.265 226 G C -0.005 174.998 174.900 0.172 0.000 0.979 226 G CA 0.178 45.272 45.100 -0.010 0.000 0.663 226 G HN 0.546 nan 8.290 nan 0.000 0.533 227 V N -0.389 119.738 119.914 0.355 0.000 2.808 227 V HA 0.679 4.749 4.120 -0.083 0.000 0.308 227 V C -0.183 176.076 176.094 0.275 0.000 1.099 227 V CA -0.875 61.587 62.300 0.270 0.000 0.920 227 V CB 2.288 34.212 31.823 0.168 0.000 1.014 227 V HN 0.366 nan 8.190 nan 0.000 0.425 228 V N 2.561 122.566 119.914 0.151 0.000 2.540 228 V HA 0.619 4.689 4.120 -0.083 0.000 0.302 228 V C 0.026 176.126 176.094 0.010 0.000 1.035 228 V CA -0.399 61.861 62.300 -0.068 0.000 0.873 228 V CB 2.019 33.758 31.823 -0.139 0.000 0.992 228 V HN 0.891 nan 8.190 nan 0.000 0.428 229 S N 4.665 120.363 115.700 -0.003 0.000 2.451 229 S HA 0.762 5.182 4.470 -0.083 0.000 0.301 229 S C -1.206 173.510 174.600 0.193 0.000 1.116 229 S CA -0.384 57.895 58.200 0.131 0.000 1.093 229 S CB 0.654 63.989 63.200 0.225 0.000 1.017 229 S HN 0.584 nan 8.310 nan 0.000 0.482 230 F N 4.307 124.241 119.950 -0.027 0.000 2.540 230 F HA 0.612 5.088 4.527 -0.084 0.000 0.317 230 F C -0.792 174.867 175.800 -0.235 0.000 1.104 230 F CA -0.441 57.437 58.000 -0.202 0.000 0.913 230 F CB 1.692 40.469 39.000 -0.371 0.000 1.170 230 F HN 0.448 nan 8.300 nan 0.000 0.450 231 Q N 4.636 123.651 119.800 -1.309 0.000 2.323 231 Q HA 0.262 4.552 4.340 -0.083 0.000 0.271 231 Q C -0.870 174.397 176.000 -1.221 0.000 1.048 231 Q CA -0.905 54.240 55.803 -1.095 0.000 0.792 231 Q CB 2.496 30.676 28.738 -0.930 0.000 1.280 231 Q HN 0.640 nan 8.270 nan 0.000 0.441 232 E N 1.324 121.072 120.200 -0.753 0.000 2.404 232 E HA 0.124 4.424 4.350 -0.083 0.000 0.261 232 E C -0.386 176.067 176.600 -0.246 0.000 1.074 232 E CA 0.255 56.431 56.400 -0.374 0.000 0.917 232 E CB 0.574 30.198 29.700 -0.127 0.000 0.965 232 E HN 0.350 nan 8.360 nan 0.000 0.433 233 T N 4.280 118.757 114.554 -0.130 0.000 2.749 233 T HA 0.296 4.596 4.350 -0.083 0.000 0.295 233 T C -2.100 172.576 174.700 -0.041 0.000 0.936 233 T CA -1.229 60.830 62.100 -0.067 0.000 1.060 233 T CB 0.626 69.476 68.868 -0.031 0.000 0.904 233 T HN 0.163 nan 8.240 nan 0.000 0.500 234 P HA 0.240 nan 4.420 nan 0.000 0.271 234 P C -0.376 176.921 177.300 -0.005 0.000 1.216 234 P CA -0.524 62.566 63.100 -0.017 0.000 0.776 234 P CB 0.438 32.132 31.700 -0.009 0.000 0.881 235 K N 1.607 122.006 120.400 -0.002 0.000 2.316 235 K HA 0.400 4.669 4.320 -0.083 0.000 0.289 235 K C 0.254 176.856 176.600 0.003 0.000 1.070 235 K CA -0.574 55.714 56.287 0.002 0.000 0.928 235 K CB 0.326 32.828 32.500 0.004 0.000 1.039 235 K HN 0.451 nan 8.250 nan 0.000 0.480 236 V N 0.210 120.125 119.914 0.002 0.000 3.074 236 V HA 0.757 4.827 4.120 -0.083 0.000 0.314 236 V C -2.481 173.610 176.094 -0.006 0.000 1.117 236 V CA -2.553 59.748 62.300 0.000 0.000 1.014 236 V CB 1.817 33.640 31.823 0.000 0.000 1.057 236 V HN 0.734 nan 8.190 nan 0.000 0.438 237 P HA 0.298 nan 4.420 nan 0.000 0.279 237 P C -0.361 176.925 177.300 -0.024 0.000 1.318 237 P CA 0.002 63.094 63.100 -0.012 0.000 0.819 237 P CB 0.907 32.601 31.700 -0.010 0.000 0.927 238 V N 3.653 123.555 119.914 -0.019 0.000 2.521 238 V HA 0.142 4.212 4.120 -0.083 0.000 0.286 238 V C 1.629 177.708 176.094 -0.026 0.000 1.034 238 V CA 0.618 62.904 62.300 -0.025 0.000 1.045 238 V CB 0.583 32.398 31.823 -0.014 0.000 0.974 238 V HN 0.696 nan 8.190 nan 0.000 0.480 239 A N 3.811 126.607 122.820 -0.039 0.000 1.862 239 A HA 0.156 4.426 4.320 -0.083 0.000 0.211 239 A C 0.801 178.373 177.584 -0.020 0.000 1.220 239 A CA 0.882 52.900 52.037 -0.032 0.000 0.616 239 A CB 0.101 19.073 19.000 -0.047 0.000 0.878 239 A HN 0.756 nan 8.150 nan 0.000 0.453 240 D N -2.277 118.107 120.400 -0.026 0.000 2.937 240 D HA 0.188 4.778 4.640 -0.083 0.000 0.215 240 D C 0.156 176.447 176.300 -0.016 0.000 1.274 240 D CA 0.481 54.474 54.000 -0.011 0.000 0.869 240 D CB 1.424 42.221 40.800 -0.005 0.000 1.675 240 D HN 0.119 nan 8.370 nan 0.000 0.538 241 T N -0.192 114.357 114.554 -0.007 0.000 3.148 241 T HA 0.071 4.371 4.350 -0.083 0.000 0.253 241 T C 1.226 175.922 174.700 -0.007 0.000 1.134 241 T CA -0.088 62.007 62.100 -0.009 0.000 1.051 241 T CB -0.023 68.840 68.868 -0.008 0.000 0.959 241 T HN 0.163 nan 8.240 nan 0.000 0.525 242 V N 1.939 121.851 119.914 -0.003 0.000 2.694 242 V HA 0.387 4.457 4.120 -0.083 0.000 0.306 242 V C 1.589 177.692 176.094 0.014 0.000 1.054 242 V CA 1.569 63.867 62.300 -0.002 0.000 1.161 242 V CB -0.262 31.560 31.823 -0.001 0.000 0.916 242 V HN 0.921 nan 8.190 nan 0.000 0.490 243 G N 4.255 113.067 108.800 0.021 0.000 2.205 243 G HA2 -0.281 3.629 3.960 -0.083 0.000 0.261 243 G HA3 -0.281 3.629 3.960 -0.083 0.000 0.261 243 G C 1.072 175.997 174.900 0.042 0.000 0.980 243 G CA 0.990 46.130 45.100 0.067 0.000 0.632 243 G HN 1.820 nan 8.290 nan 0.000 0.533 244 A N 0.381 123.211 122.820 0.017 0.000 1.873 244 A HA 0.351 4.621 4.320 -0.083 0.000 0.215 244 A C 2.816 180.431 177.584 0.052 0.000 1.186 244 A CA 2.265 54.312 52.037 0.017 0.000 0.616 244 A CB -1.073 17.936 19.000 0.016 0.000 0.823 244 A HN 1.597 nan 8.150 nan 0.000 0.442 245 G N -0.050 108.764 108.800 0.023 0.000 2.422 245 G HA2 -0.240 3.669 3.960 -0.083 0.000 0.218 245 G HA3 -0.240 3.669 3.960 -0.083 0.000 0.218 245 G C 1.108 176.059 174.900 0.085 0.000 1.146 245 G CA 1.214 46.320 45.100 0.009 0.000 0.769 245 G HN 0.490 nan 8.290 nan 0.000 0.547 246 D N 0.872 121.327 120.400 0.091 0.000 2.144 246 D HA -0.126 4.464 4.640 -0.083 0.000 0.200 246 D C 2.936 179.379 176.300 0.238 0.000 0.978 246 D CA 1.547 55.656 54.000 0.182 0.000 0.833 246 D CB -0.365 40.550 40.800 0.191 0.000 0.961 246 D HN 0.487 nan 8.370 nan 0.000 0.470 247 S N 0.243 115.995 115.700 0.088 0.000 2.402 247 S HA -0.172 4.248 4.470 -0.083 0.000 0.229 247 S C 2.016 176.687 174.600 0.118 0.000 1.021 247 S CA 0.301 58.447 58.200 -0.090 0.000 0.974 247 S CB -0.719 62.149 63.200 -0.552 0.000 0.800 247 S HN 0.194 nan 8.310 nan 0.000 0.484 248 F N 3.191 123.157 119.950 0.028 0.000 2.069 248 F HA -0.084 4.394 4.527 -0.082 0.000 0.298 248 F C 2.482 178.356 175.800 0.122 0.000 1.113 248 F CA 2.115 60.154 58.000 0.064 0.000 1.214 248 F CB -1.130 37.885 39.000 0.025 0.000 0.978 248 F HN 0.206 nan 8.300 nan 0.000 0.474 249 T N 0.690 115.545 114.554 0.502 0.000 2.746 249 T HA -0.174 4.126 4.350 -0.083 0.000 0.267 249 T C 2.211 177.178 174.700 0.445 0.000 1.039 249 T CA 1.446 63.813 62.100 0.444 0.000 1.142 249 T CB -0.921 68.138 68.868 0.318 0.000 0.866 249 T HN 0.378 nan 8.240 nan 0.000 0.444 250 A N 1.521 124.568 122.820 0.378 0.000 1.877 250 A HA 0.146 4.416 4.320 -0.083 0.000 0.216 250 A C 2.660 180.239 177.584 -0.009 0.000 1.186 250 A CA 1.879 53.961 52.037 0.075 0.000 0.620 250 A CB -1.153 17.861 19.000 0.024 0.000 0.822 250 A HN 0.514 nan 8.150 nan 0.000 0.443 251 A N -1.562 121.258 122.820 0.000 0.000 1.930 251 A HA 0.007 4.277 4.320 -0.083 0.000 0.217 251 A C 2.050 179.441 177.584 -0.321 0.000 1.175 251 A CA 1.487 53.350 52.037 -0.289 0.000 0.627 251 A CB -0.672 18.221 19.000 -0.179 0.000 0.815 251 A HN 0.589 nan 8.150 nan 0.000 0.443 252 F N -0.016 119.769 119.950 -0.276 0.000 2.075 252 F HA -0.236 4.242 4.527 -0.081 0.000 0.297 252 F C 2.630 178.343 175.800 -0.145 0.000 1.113 252 F CA 1.663 59.532 58.000 -0.218 0.000 1.218 252 F CB -0.684 38.232 39.000 -0.140 0.000 0.984 252 F HN 0.366 nan 8.300 nan 0.000 0.472 253 C N 0.544 119.906 119.300 0.103 0.000 2.393 253 C HA -0.203 4.207 4.460 -0.083 0.000 0.276 253 C C 3.108 177.929 174.990 -0.282 0.000 1.215 253 C CA 1.743 60.758 59.018 -0.005 0.000 1.743 253 C CB -1.721 26.108 27.740 0.149 0.000 2.044 253 C HN 0.626 nan 8.230 nan 0.000 0.464 254 A N -0.102 122.473 122.820 -0.408 0.000 1.917 254 A HA -0.167 4.103 4.320 -0.083 0.000 0.219 254 A C 2.362 179.778 177.584 -0.281 0.000 1.182 254 A CA 2.651 54.389 52.037 -0.497 0.000 0.633 254 A CB -1.072 17.684 19.000 -0.406 0.000 0.819 254 A HN 0.691 nan 8.150 nan 0.000 0.448 255 S N -0.206 115.266 115.700 -0.381 0.000 2.355 255 S HA -0.096 4.324 4.470 -0.083 0.000 0.222 255 S C 1.835 176.268 174.600 -0.278 0.000 1.031 255 S CA 1.347 59.345 58.200 -0.337 0.000 0.993 255 S CB -0.357 62.577 63.200 -0.443 0.000 0.859 255 S HN 0.469 nan 8.310 nan 0.000 0.453 256 I N 1.831 122.184 120.570 -0.361 0.000 2.226 256 I HA -0.124 3.996 4.170 -0.083 0.000 0.245 256 I C 2.137 178.188 176.117 -0.110 0.000 1.100 256 I CA 1.297 62.446 61.300 -0.252 0.000 1.374 256 I CB -1.401 36.449 38.000 -0.250 0.000 1.057 256 I HN 0.277 nan 8.210 nan 0.000 0.413 257 L N 0.389 121.558 121.223 -0.091 0.000 2.141 257 L HA -0.183 4.107 4.340 -0.083 0.000 0.209 257 L C 2.247 179.181 176.870 0.106 0.000 1.094 257 L CA 1.061 55.913 54.840 0.019 0.000 0.763 257 L CB -0.694 41.362 42.059 -0.005 0.000 0.908 257 L HN 0.398 nan 8.230 nan 0.000 0.437 258 N N 0.433 119.194 118.700 0.103 0.000 2.512 258 N HA -0.121 4.569 4.740 -0.083 0.000 0.183 258 N C 1.262 176.777 175.510 0.008 0.000 1.073 258 N CA 0.978 54.075 53.050 0.078 0.000 0.911 258 N CB 0.329 38.852 38.487 0.061 0.000 0.964 258 N HN 0.436 nan 8.380 nan 0.000 0.447 259 G N 0.870 109.660 108.800 -0.018 0.000 2.144 259 G HA2 -0.189 3.721 3.960 -0.083 0.000 0.218 259 G HA3 -0.189 3.721 3.960 -0.083 0.000 0.218 259 G C -0.213 174.657 174.900 -0.050 0.000 0.988 259 G CA -0.238 44.846 45.100 -0.026 0.000 0.659 259 G HN 0.211 nan 8.290 nan 0.000 0.522 260 K N 1.444 121.793 120.400 -0.085 0.000 2.219 260 K HA 0.502 4.772 4.320 -0.083 0.000 0.258 260 K C 1.297 177.835 176.600 -0.105 0.000 1.008 260 K CA 0.393 56.619 56.287 -0.103 0.000 0.928 260 K CB 0.981 33.392 32.500 -0.149 0.000 0.983 260 K HN 0.696 nan 8.250 nan 0.000 0.484 261 S N -0.350 115.304 115.700 -0.078 0.000 2.608 261 S HA 0.063 4.483 4.470 -0.083 0.000 0.261 261 S C 1.524 176.078 174.600 -0.077 0.000 1.314 261 S CA -0.695 57.473 58.200 -0.053 0.000 0.992 261 S CB 0.663 63.850 63.200 -0.023 0.000 0.935 261 S HN 0.235 nan 8.310 nan 0.000 0.564 262 V N 2.133 122.035 119.914 -0.019 0.000 2.295 262 V HA -0.059 4.011 4.120 -0.083 0.000 0.246 262 V C -0.664 175.481 176.094 0.085 0.000 1.049 262 V CA 1.842 64.162 62.300 0.034 0.000 1.024 262 V CB -1.954 29.947 31.823 0.130 0.000 0.648 262 V HN 0.742 nan 8.190 nan 0.000 0.447 263 P HA -0.147 nan 4.420 nan 0.000 0.216 263 P C 1.539 178.852 177.300 0.023 0.000 1.150 263 P CA 1.379 64.527 63.100 0.081 0.000 0.837 263 P CB 0.030 31.756 31.700 0.043 0.000 0.786 264 E N -0.389 119.794 120.200 -0.028 0.000 2.047 264 E HA -0.126 4.174 4.350 -0.083 0.000 0.191 264 E C 2.177 178.708 176.600 -0.116 0.000 0.987 264 E CA 1.182 57.539 56.400 -0.071 0.000 0.799 264 E CB -0.650 29.000 29.700 -0.083 0.000 0.752 264 E HN 0.109 nan 8.360 nan 0.000 0.449 265 A N 0.971 123.679 122.820 -0.187 0.000 1.883 265 A HA -0.288 3.982 4.320 -0.083 0.000 0.217 265 A C 1.977 179.502 177.584 -0.098 0.000 1.186 265 A CA 1.990 53.813 52.037 -0.356 0.000 0.624 265 A CB -0.972 17.503 19.000 -0.874 0.000 0.822 265 A HN 0.421 nan 8.150 nan 0.000 0.444 266 H N -0.502 118.577 119.070 0.015 0.000 2.321 266 H HA -0.121 4.386 4.556 -0.083 0.000 0.300 266 H C 2.166 177.446 175.328 -0.081 0.000 1.087 266 H CA 1.644 57.751 56.048 0.098 0.000 1.319 266 H CB -0.005 29.837 29.762 0.133 0.000 1.379 266 H HN 0.456 nan 8.280 nan 0.000 0.501 267 K N 0.064 120.428 120.400 -0.060 0.000 2.032 267 K HA -0.170 4.100 4.320 -0.083 0.000 0.209 267 K C 2.253 178.780 176.600 -0.122 0.000 1.048 267 K CA 1.320 57.521 56.287 -0.144 0.000 0.927 267 K CB -0.177 32.252 32.500 -0.118 0.000 0.712 267 K HN 0.167 nan 8.250 nan 0.000 0.441 268 L N 1.087 122.233 121.223 -0.128 0.000 2.017 268 L HA -0.131 4.159 4.340 -0.083 0.000 0.208 268 L C 2.209 178.980 176.870 -0.165 0.000 1.073 268 L CA 1.845 56.605 54.840 -0.134 0.000 0.745 268 L CB -0.760 41.185 42.059 -0.189 0.000 0.894 268 L HN 0.143 nan 8.230 nan 0.000 0.432 269 A N -1.117 121.529 122.820 -0.290 0.000 1.908 269 A HA -0.185 4.085 4.320 -0.083 0.000 0.218 269 A C 2.278 179.634 177.584 -0.380 0.000 1.181 269 A CA 2.192 53.891 52.037 -0.562 0.000 0.627 269 A CB -1.182 17.020 19.000 -1.331 0.000 0.818 269 A HN 0.316 nan 8.150 nan 0.000 0.445 270 V N 0.054 119.853 119.914 -0.191 0.000 2.295 270 V HA -0.286 3.784 4.120 -0.083 0.000 0.246 270 V C 2.419 178.535 176.094 0.037 0.000 1.049 270 V CA 2.363 64.692 62.300 0.048 0.000 1.024 270 V CB -0.881 30.940 31.823 -0.003 0.000 0.648 270 V HN 0.651 nan 8.190 nan 0.000 0.447 271 E N -0.290 119.907 120.200 -0.006 0.000 2.106 271 E HA -0.158 4.142 4.350 -0.083 0.000 0.192 271 E C 2.260 178.911 176.600 0.085 0.000 0.984 271 E CA 1.333 57.751 56.400 0.030 0.000 0.806 271 E CB -0.181 29.523 29.700 0.007 0.000 0.750 271 E HN 0.445 nan 8.360 nan 0.000 0.458 272 V N 0.804 120.764 119.914 0.076 0.000 2.307 272 V HA -0.260 3.810 4.120 -0.083 0.000 0.245 272 V C 2.439 178.613 176.094 0.134 0.000 1.045 272 V CA 1.919 64.296 62.300 0.129 0.000 1.024 272 V CB -0.420 31.490 31.823 0.145 0.000 0.651 272 V HN 0.265 nan 8.190 nan 0.000 0.449 273 S N -0.173 115.598 115.700 0.117 0.000 2.370 273 S HA -0.217 4.203 4.470 -0.083 0.000 0.226 273 S C 2.142 176.798 174.600 0.093 0.000 1.033 273 S CA 1.786 60.061 58.200 0.126 0.000 1.011 273 S CB -0.367 62.973 63.200 0.234 0.000 0.852 273 S HN 0.615 nan 8.310 nan 0.000 0.457 274 A N 0.118 122.997 122.820 0.099 0.000 1.877 274 A HA -0.080 4.190 4.320 -0.083 0.000 0.216 274 A C 2.053 179.679 177.584 0.071 0.000 1.186 274 A CA 1.795 53.874 52.037 0.070 0.000 0.620 274 A CB -1.287 17.751 19.000 0.065 0.000 0.822 274 A HN 0.772 nan 8.150 nan 0.000 0.443 275 Y N 0.673 120.986 120.300 0.022 0.000 2.145 275 Y HA -0.184 4.316 4.550 -0.084 0.000 0.286 275 Y C 2.331 178.247 175.900 0.028 0.000 1.145 275 Y CA 1.973 60.087 58.100 0.024 0.000 1.148 275 Y CB -0.381 38.097 38.460 0.029 0.000 0.981 275 Y HN 0.059 nan 8.280 nan 0.000 0.507 276 V N -1.061 118.856 119.914 0.005 0.000 2.407 276 V HA -0.361 3.709 4.120 -0.083 0.000 0.248 276 V C 2.541 178.563 176.094 -0.121 0.000 1.055 276 V CA 1.817 64.084 62.300 -0.055 0.000 1.049 276 V CB -1.109 30.724 31.823 0.016 0.000 0.662 276 V HN 0.632 nan 8.190 nan 0.000 0.455 277 C N 0.718 119.968 119.300 -0.084 0.000 2.419 277 C HA -0.125 4.285 4.460 -0.083 0.000 0.283 277 C C 2.975 177.897 174.990 -0.113 0.000 1.373 277 C CA 1.607 60.583 59.018 -0.071 0.000 1.781 277 C CB -1.410 26.310 27.740 -0.034 0.000 1.886 277 C HN 0.781 nan 8.230 nan 0.000 0.520 278 T N -2.220 112.213 114.554 -0.202 0.000 3.118 278 T HA 0.008 4.308 4.350 -0.083 0.000 0.260 278 T C 0.596 175.160 174.700 -0.227 0.000 1.139 278 T CA 0.804 62.776 62.100 -0.213 0.000 1.085 278 T CB -0.038 68.680 68.868 -0.250 0.000 0.934 278 T HN 0.416 nan 8.240 nan 0.000 0.518 279 Q N 0.486 120.140 119.800 -0.244 0.000 2.301 279 Q HA 0.548 4.838 4.340 -0.083 0.000 0.267 279 Q C 0.770 176.721 176.000 -0.081 0.000 1.035 279 Q CA -0.465 55.235 55.803 -0.171 0.000 0.856 279 Q CB 2.112 30.735 28.738 -0.192 0.000 1.337 279 Q HN 0.169 nan 8.270 nan 0.000 0.450 280 S N 0.236 115.908 115.700 -0.046 0.000 2.395 280 S HA 0.038 4.458 4.470 -0.083 0.000 0.225 280 S C 0.860 175.454 174.600 -0.011 0.000 1.027 280 S CA 0.858 59.045 58.200 -0.021 0.000 0.965 280 S CB 0.035 63.230 63.200 -0.009 0.000 0.812 280 S HN 0.709 nan 8.310 nan 0.000 0.482 281 G N 0.419 109.213 108.800 -0.010 0.000 2.522 281 G HA2 0.654 4.564 3.960 -0.083 0.000 0.304 281 G HA3 0.654 4.564 3.960 -0.083 0.000 0.304 281 G C -0.132 174.770 174.900 0.003 0.000 1.210 281 G CA -0.217 44.878 45.100 -0.008 0.000 0.960 281 G HN 0.460 nan 8.290 nan 0.000 0.497 285 E N 1.602 121.961 120.200 0.265 0.000 2.415 285 E HA 0.199 4.499 4.350 -0.083 0.000 0.263 285 E C -0.493 176.197 176.600 0.151 0.000 0.995 285 E CA -0.330 56.194 56.400 0.208 0.000 0.915 285 E CB 0.451 30.216 29.700 0.109 0.000 0.951 285 E HN 0.307 nan 8.360 nan 0.000 0.449 286 L N 6.020 127.252 121.223 0.016 0.000 2.395 286 L HA 0.307 4.597 4.340 -0.083 0.000 0.269 286 L C -1.925 174.768 176.870 -0.295 0.000 1.133 286 L CA -2.211 52.532 54.840 -0.162 0.000 0.812 286 L CB 0.598 42.529 42.059 -0.214 0.000 1.125 286 L HN 0.534 nan 8.230 nan 0.000 0.452 287 P HA -0.050 nan 4.420 nan 0.000 0.268 287 P C 0.673 177.842 177.300 -0.218 0.000 1.205 287 P CA -0.047 62.843 63.100 -0.350 0.000 0.771 287 P CB 0.882 32.324 31.700 -0.430 0.000 0.858 288 V N 4.780 124.603 119.914 -0.151 0.000 2.490 288 V HA -0.204 3.866 4.120 -0.083 0.000 0.250 288 V C 1.827 177.872 176.094 -0.081 0.000 1.061 288 V CA 1.807 64.041 62.300 -0.111 0.000 1.064 288 V CB -1.134 30.641 31.823 -0.080 0.000 0.670 288 V HN 0.576 nan 8.190 nan 0.000 0.461 289 I N -2.461 118.062 120.570 -0.079 0.000 2.493 289 I HA -0.168 3.952 4.170 -0.083 0.000 0.254 289 I C 2.178 178.277 176.117 -0.029 0.000 1.160 289 I CA 1.650 62.921 61.300 -0.049 0.000 1.445 289 I CB -0.546 37.427 38.000 -0.044 0.000 1.086 289 I HN 0.231 nan 8.210 nan 0.000 0.433 290 L N 1.148 122.345 121.223 -0.043 0.000 2.072 290 L HA -0.080 4.210 4.340 -0.083 0.000 0.205 290 L C 2.701 179.658 176.870 0.144 0.000 1.079 290 L CA 1.332 56.192 54.840 0.033 0.000 0.752 290 L CB -0.584 41.484 42.059 0.016 0.000 0.906 290 L HN 0.202 nan 8.230 nan 0.000 0.436 291 K N 0.029 120.445 120.400 0.027 0.000 2.147 291 K HA -0.179 4.091 4.320 -0.083 0.000 0.205 291 K C 1.547 178.208 176.600 0.101 0.000 1.049 291 K CA 1.366 57.688 56.287 0.060 0.000 0.936 291 K CB -0.215 32.207 32.500 -0.130 0.000 0.722 291 K HN 0.229 nan 8.250 nan 0.000 0.446 292 D N 0.612 121.033 120.400 0.035 0.000 2.265 292 D HA -0.125 4.465 4.640 -0.083 0.000 0.208 292 D C 1.731 178.047 176.300 0.028 0.000 0.977 292 D CA 0.715 54.726 54.000 0.018 0.000 0.871 292 D CB -0.013 40.785 40.800 -0.004 0.000 0.925 292 D HN 0.089 nan 8.370 nan 0.000 0.485 293 R N 0.098 120.627 120.500 0.048 0.000 2.200 293 R HA -0.032 4.258 4.340 -0.083 0.000 0.234 293 R C 1.764 178.064 176.300 0.000 0.000 1.127 293 R CA 0.382 56.493 56.100 0.017 0.000 0.989 293 R CB -0.315 29.991 30.300 0.010 0.000 0.869 293 R HN 0.338 nan 8.270 nan 0.000 0.459 294 L N 0.949 122.192 121.223 0.035 0.000 2.611 294 L HA 0.157 4.447 4.340 -0.083 0.000 0.229 294 L C 0.961 177.834 176.870 0.004 0.000 1.137 294 L CA -0.194 54.654 54.840 0.014 0.000 0.901 294 L CB -0.188 41.906 42.059 0.058 0.000 1.098 294 L HN 0.010 nan 8.230 nan 0.000 0.456 295 L N 0.000 121.223 121.223 0.001 0.000 2.949 295 L HA 0.000 4.290 4.340 -0.083 0.000 0.249 295 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 295 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 295 L HN 0.000 nan 8.230 nan 0.000 0.502