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 3hbz_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XREEAPNAEA DILSCRLPGV VXTTSPIITN DATA SEQUENCE NSINIFVGPG TDISSLAPEF TLTPGATIDP PSGTARDFHS PQQYTVTAAD DATA SEQUENCE GFWKKKYTVS VIDTELATIY NFEDTLGGQK YYIFVEREGE KVVXEWASGN DATA SEQUENCE AGYAXTGVPK TADDYPTFQF ANGKTGKCLS LVTRSTGFFG SIXGXPIAAG DATA SEQUENCE NLFIGSFDVG NAXSNPLKAT KFGLPFRHIP TYLAGYYKYK AGDQFTEGGK DATA SEQUENCE PVSGKRDICD IYAIXYETSE SVPTLDGTNA FTSPNLVSIA RIDDAKETDE DATA SEQUENCE WTYFKLPFHX LSGKYIDKEK LTAGKYNVAI VFTSSLEGDH FNGAIGSTLL DATA SEQUENCE IDEVELIYRS E 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.900 174.900 0.000 0.000 0.946 0 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 22 E N 0.961 121.161 120.200 -0.000 0.000 2.452 22 E HA 0.314 4.663 4.350 -0.001 0.000 0.261 22 E C 1.539 178.136 176.600 -0.005 0.000 0.987 22 E CA 1.227 57.625 56.400 -0.004 0.000 0.926 22 E CB 1.090 30.788 29.700 -0.004 0.000 0.934 22 E HN 0.842 nan 8.360 nan 0.000 0.452 23 E N 3.033 123.227 120.200 -0.009 0.000 2.030 23 E HA 0.119 4.468 4.350 -0.001 0.000 0.189 23 E C 0.700 177.293 176.600 -0.012 0.000 0.974 23 E CA 0.954 57.348 56.400 -0.010 0.000 0.807 23 E CB 0.008 29.701 29.700 -0.012 0.000 0.771 23 E HN 0.566 nan 8.360 nan 0.000 0.451 24 A N 2.091 124.899 122.820 -0.020 0.000 2.654 24 A HA 0.567 4.886 4.320 -0.001 0.000 0.345 24 A C -2.443 175.118 177.584 -0.038 0.000 1.368 24 A CA -1.307 50.713 52.037 -0.028 0.000 0.895 24 A CB -0.066 18.913 19.000 -0.035 0.000 1.143 24 A HN 0.227 nan 8.150 nan 0.000 0.490 25 P HA -0.096 nan 4.420 nan 0.000 0.259 25 P C 0.499 177.740 177.300 -0.097 0.000 1.163 25 P CA 0.468 63.541 63.100 -0.045 0.000 0.760 25 P CB 0.164 31.852 31.700 -0.020 0.000 0.762 26 N N 2.904 121.541 118.700 -0.104 0.000 2.567 26 N HA 0.047 4.786 4.740 -0.001 0.000 0.195 26 N C 1.108 176.446 175.510 -0.287 0.000 1.242 26 N CA 0.431 53.391 53.050 -0.151 0.000 0.884 26 N CB -0.073 38.358 38.487 -0.094 0.000 1.007 26 N HN 0.447 nan 8.380 nan 0.000 0.450 27 A N 0.200 122.780 122.820 -0.400 0.000 4.725 27 A HA -0.418 3.901 4.320 -0.001 0.000 0.343 27 A C 0.354 177.570 177.584 -0.614 0.000 1.760 27 A CA 1.733 53.221 52.037 -0.915 0.000 0.747 27 A CB -1.869 16.186 19.000 -1.575 0.000 1.450 27 A HN 0.637 nan 8.150 nan 0.000 0.454 28 E N 0.790 120.701 120.200 -0.481 0.000 2.384 28 E HA 0.489 4.838 4.350 -0.001 0.000 0.266 28 E C 0.149 176.734 176.600 -0.025 0.000 1.012 28 E CA 0.622 56.951 56.400 -0.119 0.000 0.901 28 E CB 0.702 30.350 29.700 -0.087 0.000 0.967 28 E HN 1.089 nan 8.360 nan 0.000 0.435 29 A N 4.281 127.140 122.820 0.066 0.000 2.306 29 A HA 0.366 4.685 4.320 -0.001 0.000 0.314 29 A C -0.735 176.921 177.584 0.120 0.000 1.164 29 A CA -0.734 51.348 52.037 0.075 0.000 0.822 29 A CB 0.706 19.759 19.000 0.088 0.000 1.130 29 A HN 0.596 nan 8.150 nan 0.000 0.496 30 D N 0.964 121.426 120.400 0.104 0.000 2.269 30 D HA 0.415 5.054 4.640 -0.001 0.000 0.244 30 D C -0.307 176.004 176.300 0.020 0.000 0.992 30 D CA -0.073 54.024 54.000 0.161 0.000 0.894 30 D CB 1.562 42.439 40.800 0.128 0.000 1.248 30 D HN 0.431 nan 8.370 nan 0.000 0.468 31 I N 1.832 122.305 120.570 -0.162 0.000 2.396 31 I HA 0.028 4.197 4.170 -0.001 0.000 0.289 31 I C 1.314 177.364 176.117 -0.111 0.000 1.056 31 I CA -0.079 61.024 61.300 -0.329 0.000 1.365 31 I CB 0.790 38.288 38.000 -0.836 0.000 1.407 31 I HN 0.191 nan 8.210 nan 0.000 0.509 32 L N 5.218 126.419 121.223 -0.038 0.000 2.513 32 L HA 0.153 4.492 4.340 -0.001 0.000 0.222 32 L C 0.646 177.525 176.870 0.014 0.000 1.096 32 L CA 0.234 55.077 54.840 0.005 0.000 0.857 32 L CB -0.045 42.021 42.059 0.012 0.000 1.026 32 L HN 0.760 nan 8.230 nan 0.000 0.469 33 S N -2.070 113.645 115.700 0.025 0.000 2.588 33 S HA 0.507 4.976 4.470 -0.001 0.000 0.269 33 S C -1.328 173.312 174.600 0.065 0.000 1.157 33 S CA -0.990 57.229 58.200 0.031 0.000 0.824 33 S CB 2.206 65.412 63.200 0.009 0.000 1.126 33 S HN 0.009 nan 8.310 nan 0.000 0.464 34 C N 1.806 121.115 119.300 0.015 0.000 2.686 34 C HA 0.941 5.400 4.460 -0.001 0.000 0.318 34 C C -0.862 174.050 174.990 -0.130 0.000 1.160 34 C CA -0.224 58.754 59.018 -0.067 0.000 1.396 34 C CB 0.926 28.674 27.740 0.013 0.000 1.924 34 C HN 1.305 nan 8.230 nan 0.000 0.471 35 R N 4.420 124.782 120.500 -0.230 0.000 2.764 35 R HA 0.758 5.097 4.340 -0.001 0.000 0.270 35 R C -2.191 173.975 176.300 -0.223 0.000 1.014 35 R CA -0.925 55.070 56.100 -0.176 0.000 0.904 35 R CB 1.107 31.334 30.300 -0.122 0.000 1.236 35 R HN 0.609 nan 8.270 nan 0.000 0.466 36 L N 1.839 122.965 121.223 -0.161 0.000 2.366 36 L HA 0.444 4.783 4.340 -0.001 0.000 0.266 36 L C -2.300 174.508 176.870 -0.104 0.000 1.010 36 L CA -2.255 52.495 54.840 -0.151 0.000 0.879 36 L CB 1.895 43.868 42.059 -0.143 0.000 1.228 36 L HN 0.448 nan 8.230 nan 0.000 0.439 37 P HA 0.065 nan 4.420 nan 0.000 0.264 37 P C 0.979 178.248 177.300 -0.052 0.000 1.193 37 P CA 0.638 63.697 63.100 -0.068 0.000 0.763 37 P CB 0.866 32.529 31.700 -0.062 0.000 0.810 38 G N 1.296 110.070 108.800 -0.043 0.000 2.189 38 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.267 38 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.267 38 G C 0.024 174.903 174.900 -0.035 0.000 0.975 38 G CA 0.070 45.150 45.100 -0.034 0.000 0.644 38 G HN 0.554 nan 8.290 nan 0.000 0.537 39 V N 0.856 120.744 119.914 -0.044 0.000 2.495 39 V HA 0.641 4.760 4.120 -0.001 0.000 0.298 39 V C 0.908 176.977 176.094 -0.043 0.000 1.031 39 V CA -0.726 61.548 62.300 -0.043 0.000 0.871 39 V CB 1.889 33.679 31.823 -0.055 0.000 0.988 39 V HN 0.248 nan 8.190 nan 0.000 0.432 43 T N 0.777 115.315 114.554 -0.027 0.000 2.749 43 T HA 0.562 4.911 4.350 -0.001 0.000 0.310 43 T C -1.405 173.295 174.700 -0.001 0.000 1.496 43 T CA -0.016 62.042 62.100 -0.070 0.000 1.006 43 T CB 1.721 70.459 68.868 -0.218 0.000 1.457 43 T HN 0.248 nan 8.240 nan 0.000 0.497 44 S N 3.291 118.990 115.700 -0.001 0.000 2.560 44 S HA 0.358 4.827 4.470 -0.001 0.000 0.284 44 S C -2.333 172.333 174.600 0.109 0.000 1.327 44 S CA -0.522 57.701 58.200 0.039 0.000 1.055 44 S CB 0.369 63.584 63.200 0.024 0.000 0.868 44 S HN 0.528 nan 8.310 nan 0.000 0.506 45 P HA 0.159 nan 4.420 nan 0.000 0.266 45 P C -0.736 176.663 177.300 0.166 0.000 1.195 45 P CA 0.115 63.313 63.100 0.163 0.000 0.768 45 P CB 0.229 31.977 31.700 0.080 0.000 0.838 46 I N 4.013 124.720 120.570 0.228 0.000 2.307 46 I HA 0.283 4.452 4.170 -0.001 0.000 0.289 46 I C 0.262 176.478 176.117 0.164 0.000 1.021 46 I CA -0.327 61.093 61.300 0.201 0.000 1.224 46 I CB 0.340 38.500 38.000 0.266 0.000 1.376 46 I HN 0.105 nan 8.210 nan 0.000 0.470 47 I N 6.332 126.987 120.570 0.143 0.000 2.336 47 I HA 0.315 4.485 4.170 -0.001 0.000 0.292 47 I C 0.727 176.944 176.117 0.166 0.000 0.991 47 I CA -0.246 61.145 61.300 0.151 0.000 1.227 47 I CB 1.630 39.703 38.000 0.122 0.000 1.366 47 I HN 0.579 nan 8.210 nan 0.000 0.466 48 T N 0.766 115.432 114.554 0.185 0.000 2.819 48 T HA 0.235 4.584 4.350 -0.001 0.000 0.271 48 T C 0.831 175.619 174.700 0.147 0.000 0.986 48 T CA -0.520 61.680 62.100 0.166 0.000 0.989 48 T CB 1.015 69.976 68.868 0.154 0.000 1.396 48 T HN 0.490 nan 8.240 nan 0.000 0.597 49 N N 0.438 119.184 118.700 0.077 0.000 2.149 49 N HA -0.061 4.678 4.740 -0.001 0.000 0.188 49 N C 0.767 176.125 175.510 -0.254 0.000 1.019 49 N CA 1.609 54.648 53.050 -0.019 0.000 0.857 49 N CB -0.310 38.162 38.487 -0.025 0.000 0.997 49 N HN 0.665 nan 8.380 nan 0.000 0.426 50 N N -1.821 116.738 118.700 -0.237 0.000 2.232 50 N HA 0.155 4.894 4.740 -0.001 0.000 0.240 50 N C -1.609 173.841 175.510 -0.099 0.000 1.307 50 N CA -0.232 52.549 53.050 -0.448 0.000 0.859 50 N CB 1.233 39.550 38.487 -0.282 0.000 1.260 50 N HN 0.126 nan 8.380 nan 0.000 0.501 51 S N -0.269 115.512 115.700 0.135 0.000 2.541 51 S HA 0.665 5.134 4.470 -0.001 0.000 0.271 51 S C -1.280 173.469 174.600 0.248 0.000 1.133 51 S CA -0.813 57.511 58.200 0.207 0.000 0.876 51 S CB 1.603 64.874 63.200 0.119 0.000 1.105 51 S HN 0.028 nan 8.310 nan 0.000 0.470 52 I N 1.903 122.592 120.570 0.197 0.000 2.498 52 I HA 0.432 4.601 4.170 -0.001 0.000 0.290 52 I C -1.191 174.971 176.117 0.075 0.000 1.032 52 I CA -0.807 60.572 61.300 0.132 0.000 1.073 52 I CB 2.181 40.241 38.000 0.100 0.000 1.251 52 I HN 0.603 nan 8.210 nan 0.000 0.426 53 N N 6.313 125.036 118.700 0.039 0.000 2.417 53 N HA 0.582 5.321 4.740 -0.001 0.000 0.274 53 N C -1.026 174.376 175.510 -0.180 0.000 0.987 53 N CA -0.338 52.637 53.050 -0.125 0.000 0.912 53 N CB 1.808 40.205 38.487 -0.149 0.000 1.177 53 N HN 0.435 nan 8.380 nan 0.000 0.490 54 I N 2.508 122.902 120.570 -0.294 0.000 2.377 54 I HA 0.406 4.575 4.170 -0.001 0.000 0.293 54 I C -0.805 175.104 176.117 -0.346 0.000 0.987 54 I CA -0.675 60.508 61.300 -0.195 0.000 1.185 54 I CB 0.856 38.730 38.000 -0.210 0.000 1.341 54 I HN 0.282 nan 8.210 nan 0.000 0.455 55 F N 6.093 126.014 119.950 -0.049 0.000 2.444 55 F HA 0.574 5.101 4.527 -0.001 0.000 0.342 55 F C 0.167 175.934 175.800 -0.054 0.000 1.121 55 F CA -0.812 57.163 58.000 -0.041 0.000 0.997 55 F CB 1.717 40.703 39.000 -0.023 0.000 1.130 55 F HN 0.135 nan 8.300 nan 0.000 0.454 56 V N -0.039 119.922 119.914 0.078 0.000 3.074 56 V HA 0.963 5.082 4.120 -0.001 0.000 0.314 56 V C 0.145 176.256 176.094 0.028 0.000 1.117 56 V CA -1.165 61.150 62.300 0.025 0.000 1.014 56 V CB 1.329 33.133 31.823 -0.032 0.000 1.057 56 V HN 0.861 nan 8.190 nan 0.000 0.438 57 G N 1.362 110.164 108.800 0.003 0.000 2.441 57 G HA2 0.490 4.450 3.960 -0.001 0.000 0.243 57 G HA3 0.490 4.450 3.960 -0.001 0.000 0.243 57 G C -2.622 172.273 174.900 -0.008 0.000 1.281 57 G CA -1.077 44.018 45.100 -0.008 0.000 0.854 57 G HN 0.729 nan 8.290 nan 0.000 0.560 58 P HA 0.137 nan 4.420 nan 0.000 0.262 58 P C 1.072 178.367 177.300 -0.007 0.000 1.182 58 P CA 1.641 64.738 63.100 -0.005 0.000 0.761 58 P CB 0.883 32.576 31.700 -0.011 0.000 0.795 59 G N 1.627 110.427 108.800 0.000 0.000 2.213 59 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.236 59 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.236 59 G C 0.325 175.225 174.900 -0.001 0.000 0.991 59 G CA 0.005 45.106 45.100 0.002 0.000 0.629 59 G HN 0.587 nan 8.290 nan 0.000 0.517 60 T N 1.955 116.503 114.554 -0.010 0.000 2.928 60 T HA 0.364 4.713 4.350 -0.001 0.000 0.305 60 T C 0.046 174.738 174.700 -0.014 0.000 1.035 60 T CA 0.377 62.468 62.100 -0.015 0.000 1.145 60 T CB 1.373 70.225 68.868 -0.027 0.000 0.963 60 T HN 0.276 nan 8.240 nan 0.000 0.545 61 D N 2.414 122.812 120.400 -0.003 0.000 2.339 61 D HA 0.065 4.704 4.640 -0.001 0.000 0.256 61 D C 1.031 177.327 176.300 -0.008 0.000 1.214 61 D CA -0.344 53.662 54.000 0.010 0.000 0.877 61 D CB 0.429 41.246 40.800 0.029 0.000 1.111 61 D HN 0.631 nan 8.370 nan 0.000 0.478 62 I N 0.673 121.213 120.570 -0.050 0.000 3.976 62 I HA 0.115 4.284 4.170 -0.001 0.000 0.337 62 I C 0.971 177.100 176.117 0.020 0.000 1.359 62 I CA -0.430 60.834 61.300 -0.059 0.000 1.098 62 I CB 0.371 38.281 38.000 -0.150 0.000 1.027 62 I HN -0.016 nan 8.210 nan 0.000 0.394 63 S N 0.536 116.287 115.700 0.086 0.000 2.481 63 S HA -0.007 4.462 4.470 -0.001 0.000 0.231 63 S C 1.186 175.875 174.600 0.147 0.000 0.996 63 S CA 1.067 59.382 58.200 0.190 0.000 0.942 63 S CB -0.115 63.208 63.200 0.206 0.000 0.768 63 S HN 0.595 nan 8.310 nan 0.000 0.520 64 S N 0.727 116.509 115.700 0.137 0.000 2.607 64 S HA 0.386 4.856 4.470 -0.001 0.000 0.196 64 S C -0.494 174.187 174.600 0.136 0.000 0.911 64 S CA -0.474 57.802 58.200 0.126 0.000 1.133 64 S CB -0.366 62.883 63.200 0.081 0.000 1.612 64 S HN 0.196 nan 8.310 nan 0.000 0.437 65 L N 2.035 123.387 121.223 0.216 0.000 2.399 65 L HA 0.761 5.100 4.340 -0.001 0.000 0.266 65 L C 0.529 177.522 176.870 0.205 0.000 1.114 65 L CA -0.520 54.401 54.840 0.136 0.000 0.804 65 L CB 1.304 43.362 42.059 -0.002 0.000 1.146 65 L HN 0.437 nan 8.230 nan 0.000 0.451 66 A N 2.957 125.821 122.820 0.073 0.000 3.159 66 A HA 0.538 4.857 4.320 -0.001 0.000 0.330 66 A C -2.472 175.078 177.584 -0.057 0.000 1.032 66 A CA -1.335 50.748 52.037 0.077 0.000 0.841 66 A CB -0.239 18.789 19.000 0.047 0.000 1.093 66 A HN 0.358 nan 8.150 nan 0.000 0.478 67 P HA 0.124 nan 4.420 nan 0.000 0.264 67 P C -0.279 176.591 177.300 -0.717 0.000 1.183 67 P CA 0.727 63.558 63.100 -0.450 0.000 0.763 67 P CB 0.543 31.951 31.700 -0.487 0.000 0.807 68 E N 1.855 121.613 120.200 -0.737 0.000 2.183 68 E HA 0.505 4.855 4.350 -0.001 0.000 0.271 68 E C -0.781 175.353 176.600 -0.776 0.000 0.919 68 E CA -0.474 55.541 56.400 -0.640 0.000 0.781 68 E CB 0.943 30.478 29.700 -0.276 0.000 1.140 68 E HN 0.295 nan 8.360 nan 0.000 0.402 69 F N 0.246 120.134 119.950 -0.103 0.000 2.556 69 F HA 0.393 4.919 4.527 -0.002 0.000 0.327 69 F C 0.686 176.435 175.800 -0.086 0.000 1.059 69 F CA -0.914 57.008 58.000 -0.131 0.000 0.953 69 F CB 1.723 40.604 39.000 -0.199 0.000 1.227 69 F HN 0.234 nan 8.300 nan 0.000 0.478 70 T N 0.222 114.841 114.554 0.109 0.000 2.925 70 T HA 0.873 5.222 4.350 -0.001 0.000 0.285 70 T C -0.751 173.976 174.700 0.045 0.000 1.021 70 T CA -0.711 61.425 62.100 0.059 0.000 1.042 70 T CB 1.326 70.210 68.868 0.026 0.000 1.037 70 T HN 0.518 nan 8.240 nan 0.000 0.481 71 L N 0.707 121.948 121.223 0.029 0.000 2.327 71 L HA 0.503 4.842 4.340 -0.001 0.000 0.258 71 L C 0.317 177.198 176.870 0.018 0.000 1.024 71 L CA -1.394 53.452 54.840 0.010 0.000 0.825 71 L CB 2.202 44.269 42.059 0.013 0.000 1.386 71 L HN 0.701 nan 8.230 nan 0.000 0.417 72 T N 1.955 116.521 114.554 0.020 0.000 2.905 72 T HA 0.049 4.399 4.350 -0.001 0.000 0.299 72 T C -2.364 172.354 174.700 0.030 0.000 1.024 72 T CA -0.391 61.724 62.100 0.026 0.000 1.151 72 T CB -0.100 68.788 68.868 0.034 0.000 0.987 72 T HN 0.260 nan 8.240 nan 0.000 0.535 73 P HA 0.162 nan 4.420 nan 0.000 0.262 73 P C 1.094 178.416 177.300 0.037 0.000 1.182 73 P CA 0.976 64.094 63.100 0.028 0.000 0.761 73 P CB 0.157 31.870 31.700 0.023 0.000 0.795 74 G N 1.726 110.549 108.800 0.039 0.000 2.205 74 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.261 74 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.261 74 G C 0.506 175.439 174.900 0.054 0.000 0.980 74 G CA 0.070 45.197 45.100 0.046 0.000 0.632 74 G HN 0.860 nan 8.290 nan 0.000 0.533 75 A N 0.029 122.882 122.820 0.054 0.000 2.313 75 A HA 0.807 5.126 4.320 -0.001 0.000 0.261 75 A C 0.788 178.405 177.584 0.055 0.000 1.090 75 A CA 1.251 53.325 52.037 0.061 0.000 0.807 75 A CB 0.469 19.503 19.000 0.058 0.000 1.055 75 A HN 1.811 nan 8.150 nan 0.000 0.492 76 T N -1.317 113.272 114.554 0.058 0.000 2.916 76 T HA 0.686 5.036 4.350 -0.001 0.000 0.292 76 T C -0.479 174.254 174.700 0.056 0.000 1.055 76 T CA -0.513 61.621 62.100 0.057 0.000 1.009 76 T CB 1.201 70.103 68.868 0.057 0.000 1.118 76 T HN 0.804 nan 8.240 nan 0.000 0.497 77 I N 0.781 121.390 120.570 0.064 0.000 2.608 77 I HA 0.632 4.801 4.170 -0.001 0.000 0.295 77 I C -1.847 174.339 176.117 0.116 0.000 1.049 77 I CA -0.664 60.679 61.300 0.072 0.000 1.063 77 I CB 2.075 40.087 38.000 0.019 0.000 1.248 77 I HN 0.844 nan 8.210 nan 0.000 0.424 78 D N 8.786 129.260 120.400 0.125 0.000 2.696 78 D HA 0.501 5.140 4.640 -0.001 0.000 0.251 78 D C -2.656 173.694 176.300 0.084 0.000 1.188 78 D CA -1.774 52.283 54.000 0.095 0.000 0.876 78 D CB 2.338 43.170 40.800 0.053 0.000 1.334 78 D HN 0.120 nan 8.370 nan 0.000 0.540 79 P HA 0.311 nan 4.420 nan 0.000 0.274 79 P C -2.666 174.765 177.300 0.219 0.000 1.256 79 P CA -1.322 61.824 63.100 0.077 0.000 0.795 79 P CB -0.165 31.531 31.700 -0.007 0.000 1.038 80 P HA 0.055 nan 4.420 nan 0.000 0.274 80 P C 0.182 177.652 177.300 0.283 0.000 1.237 80 P CA -0.088 63.129 63.100 0.195 0.000 0.793 80 P CB 0.140 31.913 31.700 0.123 0.000 0.977 81 S N 0.836 116.700 115.700 0.273 0.000 2.558 81 S HA 0.277 4.746 4.470 -0.001 0.000 0.293 81 S C 1.401 176.083 174.600 0.136 0.000 1.292 81 S CA 1.195 59.558 58.200 0.271 0.000 1.063 81 S CB -1.440 61.877 63.200 0.194 0.000 0.831 81 S HN 0.896 nan 8.310 nan 0.000 0.499 82 G N 3.279 112.119 108.800 0.066 0.000 2.157 82 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.248 82 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.248 82 G C 0.174 175.132 174.900 0.097 0.000 0.979 82 G CA 0.245 45.366 45.100 0.035 0.000 0.650 82 G HN 0.929 nan 8.290 nan 0.000 0.529 83 T N 1.556 116.217 114.554 0.179 0.000 2.870 83 T HA 0.547 4.896 4.350 -0.001 0.000 0.300 83 T C 0.808 175.613 174.700 0.175 0.000 0.989 83 T CA 0.555 62.752 62.100 0.161 0.000 1.139 83 T CB 1.486 70.456 68.868 0.170 0.000 0.920 83 T HN 1.345 nan 8.240 nan 0.000 0.537 84 A N 5.094 127.985 122.820 0.118 0.000 2.409 84 A HA 0.604 4.923 4.320 -0.001 0.000 0.262 84 A C 0.462 178.109 177.584 0.105 0.000 1.113 84 A CA -0.402 51.712 52.037 0.127 0.000 0.790 84 A CB 0.293 19.341 19.000 0.080 0.000 1.046 84 A HN 0.888 nan 8.150 nan 0.000 0.496 85 R N 1.046 121.634 120.500 0.147 0.000 2.781 85 R HA 0.407 4.746 4.340 -0.001 0.000 0.269 85 R C -1.703 174.567 176.300 -0.050 0.000 1.025 85 R CA -1.029 55.038 56.100 -0.055 0.000 0.914 85 R CB 1.193 31.306 30.300 -0.312 0.000 1.236 85 R HN 0.642 nan 8.270 nan 0.000 0.465 86 D N 0.915 121.212 120.400 -0.171 0.000 2.347 86 D HA 0.175 4.814 4.640 -0.001 0.000 0.235 86 D C -0.495 175.691 176.300 -0.191 0.000 1.149 86 D CA -0.246 53.730 54.000 -0.040 0.000 0.850 86 D CB 0.459 41.273 40.800 0.023 0.000 1.061 86 D HN 0.386 nan 8.370 nan 0.000 0.487 87 F N 1.930 121.895 119.950 0.025 0.000 2.645 87 F HA 0.150 4.677 4.527 -0.000 0.000 0.300 87 F C 1.717 177.485 175.800 -0.053 0.000 1.115 87 F CA -0.280 57.717 58.000 -0.005 0.000 1.355 87 F CB -0.007 38.980 39.000 -0.022 0.000 1.026 87 F HN 0.520 nan 8.300 nan 0.000 0.536 88 H N -0.460 118.675 119.070 0.107 0.000 2.390 88 H HA -0.137 4.418 4.556 -0.001 0.000 0.298 88 H C 1.344 176.704 175.328 0.053 0.000 1.106 88 H CA 1.544 57.633 56.048 0.067 0.000 1.297 88 H CB 0.030 29.813 29.762 0.035 0.000 1.375 88 H HN 0.228 nan 8.280 nan 0.000 0.509 89 S N -0.306 115.472 115.700 0.129 0.000 2.566 89 S HA 0.458 4.927 4.470 -0.001 0.000 0.298 89 S C -2.910 171.726 174.600 0.059 0.000 1.083 89 S CA -1.945 56.300 58.200 0.076 0.000 0.978 89 S CB 2.787 66.010 63.200 0.038 0.000 1.073 89 S HN -0.187 nan 8.310 nan 0.000 0.491 90 P HA 0.260 nan 4.420 nan 0.000 0.269 90 P C -0.943 176.382 177.300 0.041 0.000 1.209 90 P CA -0.139 63.036 63.100 0.125 0.000 0.776 90 P CB 0.321 32.089 31.700 0.113 0.000 0.876 91 Q N 1.677 121.518 119.800 0.068 0.000 2.353 91 Q HA 0.338 4.677 4.340 -0.001 0.000 0.268 91 Q C -0.424 175.622 176.000 0.077 0.000 1.045 91 Q CA -0.539 55.220 55.803 -0.074 0.000 0.811 91 Q CB 2.277 30.792 28.738 -0.373 0.000 1.305 91 Q HN 0.468 nan 8.270 nan 0.000 0.447 92 Q N 1.641 121.423 119.800 -0.029 0.000 2.245 92 Q HA 0.511 4.850 4.340 -0.001 0.000 0.256 92 Q C -1.051 174.920 176.000 -0.050 0.000 0.942 92 Q CA -0.423 55.414 55.803 0.058 0.000 0.896 92 Q CB 1.318 30.069 28.738 0.022 0.000 1.272 92 Q HN 0.447 nan 8.270 nan 0.000 0.442 93 Y N -0.202 120.125 120.300 0.046 0.000 2.499 93 Y HA 0.380 4.930 4.550 -0.001 0.000 0.347 93 Y C -0.064 175.857 175.900 0.035 0.000 0.987 93 Y CA -0.789 57.317 58.100 0.010 0.000 1.044 93 Y CB 2.357 40.762 38.460 -0.093 0.000 1.245 93 Y HN 0.403 nan 8.280 nan 0.000 0.461 94 T N 2.766 117.423 114.554 0.171 0.000 2.779 94 T HA 0.531 4.880 4.350 -0.001 0.000 0.280 94 T C -0.827 173.940 174.700 0.112 0.000 0.987 94 T CA -0.628 61.548 62.100 0.126 0.000 0.966 94 T CB 0.882 69.790 68.868 0.067 0.000 0.933 94 T HN 0.300 nan 8.240 nan 0.000 0.442 95 V N 4.036 124.025 119.914 0.126 0.000 2.394 95 V HA 0.461 4.580 4.120 -0.001 0.000 0.282 95 V C 0.354 176.508 176.094 0.100 0.000 1.031 95 V CA -0.594 61.765 62.300 0.097 0.000 0.881 95 V CB 1.572 33.464 31.823 0.115 0.000 0.982 95 V HN 0.949 nan 8.190 nan 0.000 0.451 96 T N 4.370 118.975 114.554 0.086 0.000 2.797 96 T HA 0.657 5.007 4.350 -0.001 0.000 0.279 96 T C 0.355 175.121 174.700 0.111 0.000 0.991 96 T CA -0.184 61.973 62.100 0.094 0.000 0.979 96 T CB 1.612 70.522 68.868 0.070 0.000 0.943 96 T HN 0.933 nan 8.240 nan 0.000 0.444 97 A N 2.214 125.128 122.820 0.158 0.000 2.429 97 A HA 0.614 4.934 4.320 -0.001 0.000 0.242 97 A C 1.844 179.514 177.584 0.144 0.000 1.088 97 A CA 0.125 52.264 52.037 0.169 0.000 0.784 97 A CB -0.383 18.776 19.000 0.264 0.000 1.038 97 A HN 1.061 nan 8.150 nan 0.000 0.501 98 A N 0.540 123.435 122.820 0.124 0.000 1.948 98 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 98 A C 1.457 179.107 177.584 0.109 0.000 1.177 98 A CA 2.384 54.480 52.037 0.099 0.000 0.636 98 A CB -0.999 18.052 19.000 0.084 0.000 0.815 98 A HN 0.977 nan 8.150 nan 0.000 0.449 99 D N -2.159 118.332 120.400 0.151 0.000 2.378 99 D HA 0.229 4.868 4.640 -0.001 0.000 0.222 99 D C 1.312 177.691 176.300 0.131 0.000 0.980 99 D CA 1.161 55.247 54.000 0.143 0.000 0.907 99 D CB -0.711 40.203 40.800 0.190 0.000 0.899 99 D HN 0.861 nan 8.370 nan 0.000 0.527 100 G N -0.589 108.290 108.800 0.132 0.000 2.189 100 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.267 100 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.267 100 G C 0.589 175.555 174.900 0.110 0.000 0.975 100 G CA 0.544 45.705 45.100 0.102 0.000 0.644 100 G HN 0.425 nan 8.290 nan 0.000 0.537 101 F N 0.063 119.968 119.950 -0.075 0.000 2.298 101 F HA 0.514 5.041 4.527 -0.001 0.000 0.282 101 F C 1.212 176.858 175.800 -0.257 0.000 1.045 101 F CA -0.144 57.710 58.000 -0.243 0.000 1.280 101 F CB 0.034 38.785 39.000 -0.415 0.000 1.114 101 F HN 0.121 nan 8.300 nan 0.000 0.546 102 W N 3.404 124.741 121.300 0.062 0.000 2.266 102 W HA 0.414 5.073 4.660 -0.002 0.000 0.317 102 W C -0.365 176.122 176.519 -0.054 0.000 1.310 102 W CA -0.370 56.939 57.345 -0.060 0.000 1.207 102 W CB 0.429 29.929 29.460 0.067 0.000 1.199 102 W HN -0.215 nan 8.180 nan 0.000 0.544 103 K N 2.843 123.324 120.400 0.134 0.000 2.477 103 K HA 0.564 4.883 4.320 -0.001 0.000 0.255 103 K C -0.966 175.679 176.600 0.076 0.000 0.952 103 K CA -1.308 55.027 56.287 0.080 0.000 0.826 103 K CB 2.772 35.274 32.500 0.002 0.000 1.331 103 K HN 0.238 nan 8.250 nan 0.000 0.437 104 K N 1.821 122.263 120.400 0.069 0.000 2.501 104 K HA 0.275 4.595 4.320 -0.001 0.000 0.252 104 K C -1.591 175.024 176.600 0.027 0.000 0.934 104 K CA -0.695 55.597 56.287 0.009 0.000 0.797 104 K CB 2.156 34.638 32.500 -0.031 0.000 1.270 104 K HN 0.417 nan 8.250 nan 0.000 0.431 105 K N 2.574 122.952 120.400 -0.036 0.000 2.183 105 K HA 0.291 4.610 4.320 -0.001 0.000 0.274 105 K C -1.424 175.150 176.600 -0.044 0.000 1.009 105 K CA -0.381 55.919 56.287 0.022 0.000 0.888 105 K CB 0.662 33.165 32.500 0.004 0.000 1.078 105 K HN 0.359 nan 8.250 nan 0.000 0.459 106 Y N 0.897 121.214 120.300 0.027 0.000 2.377 106 Y HA 0.250 4.799 4.550 -0.002 0.000 0.339 106 Y C 0.088 176.041 175.900 0.088 0.000 1.011 106 Y CA -0.621 57.497 58.100 0.030 0.000 1.093 106 Y CB 2.296 40.737 38.460 -0.031 0.000 1.201 106 Y HN 0.441 nan 8.280 nan 0.000 0.455 107 T N 3.728 118.418 114.554 0.227 0.000 2.744 107 T HA 0.453 4.802 4.350 -0.001 0.000 0.291 107 T C -0.643 174.203 174.700 0.243 0.000 0.957 107 T CA -0.527 61.695 62.100 0.203 0.000 1.002 107 T CB 0.276 69.216 68.868 0.119 0.000 0.919 107 T HN 0.277 nan 8.240 nan 0.000 0.468 108 V N 3.791 123.896 119.914 0.320 0.000 2.384 108 V HA 0.510 4.630 4.120 -0.001 0.000 0.287 108 V C 0.023 176.334 176.094 0.363 0.000 1.020 108 V CA -0.620 61.883 62.300 0.339 0.000 0.850 108 V CB 1.664 33.776 31.823 0.481 0.000 0.987 108 V HN 0.917 nan 8.190 nan 0.000 0.436 109 S N 3.367 119.180 115.700 0.187 0.000 2.536 109 S HA 0.749 5.218 4.470 -0.001 0.000 0.298 109 S C -0.568 174.010 174.600 -0.037 0.000 1.083 109 S CA -0.612 57.666 58.200 0.130 0.000 0.995 109 S CB 2.183 65.414 63.200 0.051 0.000 1.058 109 S HN 0.422 nan 8.310 nan 0.000 0.488 110 V N 3.627 123.516 119.914 -0.041 0.000 2.448 110 V HA 0.454 4.573 4.120 -0.001 0.000 0.295 110 V C -0.770 175.223 176.094 -0.169 0.000 1.025 110 V CA -0.694 61.495 62.300 -0.185 0.000 0.859 110 V CB 1.452 33.151 31.823 -0.206 0.000 0.988 110 V HN 0.712 nan 8.190 nan 0.000 0.431 111 I N 5.391 125.790 120.570 -0.286 0.000 2.307 111 I HA 0.359 4.528 4.170 -0.001 0.000 0.289 111 I C 0.317 176.383 176.117 -0.086 0.000 1.021 111 I CA -0.215 60.960 61.300 -0.208 0.000 1.224 111 I CB 1.412 39.185 38.000 -0.378 0.000 1.376 111 I HN 0.778 nan 8.210 nan 0.000 0.470 112 D N 3.062 123.441 120.400 -0.035 0.000 2.538 112 D HA 0.059 4.698 4.640 -0.001 0.000 0.231 112 D C 0.284 176.595 176.300 0.019 0.000 1.229 112 D CA -0.161 53.832 54.000 -0.011 0.000 0.828 112 D CB 0.395 41.173 40.800 -0.037 0.000 1.035 112 D HN 0.453 nan 8.370 nan 0.000 0.495 113 T N -2.434 112.146 114.554 0.044 0.000 2.926 113 T HA 0.505 4.854 4.350 -0.001 0.000 0.289 113 T C 0.150 174.894 174.700 0.073 0.000 1.054 113 T CA -0.993 61.141 62.100 0.056 0.000 1.015 113 T CB 2.260 71.168 68.868 0.065 0.000 1.167 113 T HN 0.193 nan 8.240 nan 0.000 0.526 114 E N 0.815 121.053 120.200 0.064 0.000 2.374 114 E HA 0.371 4.720 4.350 -0.001 0.000 0.260 114 E C -0.439 176.237 176.600 0.127 0.000 1.101 114 E CA -1.017 55.419 56.400 0.060 0.000 0.907 114 E CB 0.503 30.211 29.700 0.014 0.000 1.014 114 E HN 0.441 nan 8.360 nan 0.000 0.427 115 L N 1.814 123.141 121.223 0.172 0.000 2.559 115 L HA 0.030 4.369 4.340 -0.001 0.000 0.282 115 L C -0.068 176.942 176.870 0.234 0.000 1.232 115 L CA 0.825 55.795 54.840 0.217 0.000 0.885 115 L CB 0.186 42.427 42.059 0.304 0.000 1.131 115 L HN 0.747 nan 8.230 nan 0.000 0.498 116 A N 2.968 125.911 122.820 0.205 0.000 2.407 116 A HA 0.463 4.782 4.320 -0.001 0.000 0.248 116 A C 0.845 178.576 177.584 0.244 0.000 1.082 116 A CA 0.346 52.513 52.037 0.217 0.000 0.785 116 A CB 0.063 19.210 19.000 0.246 0.000 1.020 116 A HN 0.967 nan 8.150 nan 0.000 0.489 117 T N -1.475 113.108 114.554 0.048 0.000 3.087 117 T HA 0.364 4.713 4.350 -0.001 0.000 0.283 117 T C -0.036 174.267 174.700 -0.661 0.000 0.956 117 T CA -0.023 61.984 62.100 -0.155 0.000 0.894 117 T CB -0.094 68.885 68.868 0.184 0.000 1.160 117 T HN 0.375 nan 8.240 nan 0.000 0.532 118 I N 2.449 122.626 120.570 -0.656 0.000 2.410 118 I HA 0.438 4.607 4.170 -0.001 0.000 0.286 118 I C -1.542 174.310 176.117 -0.442 0.000 1.009 118 I CA -1.145 59.857 61.300 -0.498 0.000 1.111 118 I CB 1.395 39.293 38.000 -0.169 0.000 1.262 118 I HN 0.170 nan 8.210 nan 0.000 0.443 119 Y N 4.911 125.216 120.300 0.009 0.000 2.363 119 Y HA 0.415 4.964 4.550 -0.002 0.000 0.325 119 Y C 0.968 176.647 175.900 -0.368 0.000 0.984 119 Y CA -1.000 56.945 58.100 -0.259 0.000 1.248 119 Y CB 0.884 39.160 38.460 -0.307 0.000 1.116 119 Y HN 0.428 nan 8.280 nan 0.000 0.470 120 N N 2.395 120.978 118.700 -0.195 0.000 2.220 120 N HA 0.046 4.785 4.740 -0.001 0.000 0.195 120 N C -0.339 175.207 175.510 0.060 0.000 1.123 120 N CA 0.131 53.161 53.050 -0.033 0.000 0.874 120 N CB 0.240 38.728 38.487 0.003 0.000 0.995 120 N HN 0.714 nan 8.380 nan 0.000 0.498 121 F N 0.810 120.814 119.950 0.089 0.000 3.093 121 F HA -0.207 4.319 4.527 -0.001 0.000 0.287 121 F C 1.188 177.121 175.800 0.222 0.000 0.882 121 F CA 0.316 58.369 58.000 0.088 0.000 1.063 121 F CB -1.680 37.207 39.000 -0.189 0.000 1.097 121 F HN 0.024 nan 8.300 nan 0.000 0.604 122 E N -0.413 119.926 120.200 0.231 0.000 2.190 122 E HA 0.027 4.376 4.350 -0.001 0.000 0.191 122 E C 0.469 177.172 176.600 0.172 0.000 0.978 122 E CA 0.784 57.289 56.400 0.176 0.000 0.839 122 E CB 0.118 29.880 29.700 0.103 0.000 0.787 122 E HN 0.377 nan 8.360 nan 0.000 0.473 123 D N 1.321 121.841 120.400 0.200 0.000 2.217 123 D HA 0.276 4.915 4.640 -0.001 0.000 0.243 123 D C 0.083 176.466 176.300 0.137 0.000 1.054 123 D CA 0.009 54.100 54.000 0.151 0.000 0.838 123 D CB 1.895 42.785 40.800 0.150 0.000 1.162 123 D HN -0.030 nan 8.370 nan 0.000 0.472 124 T N -1.436 113.154 114.554 0.061 0.000 2.883 124 T HA 0.554 4.903 4.350 -0.001 0.000 0.296 124 T C -0.137 174.583 174.700 0.033 0.000 1.117 124 T CA -0.933 61.168 62.100 0.002 0.000 1.006 124 T CB 0.834 69.665 68.868 -0.061 0.000 1.191 124 T HN 0.148 nan 8.240 nan 0.000 0.508 125 L N 1.936 123.171 121.223 0.020 0.000 2.360 125 L HA 0.520 4.860 4.340 -0.001 0.000 0.276 125 L C 1.353 178.197 176.870 -0.043 0.000 1.121 125 L CA -0.535 54.306 54.840 0.001 0.000 0.845 125 L CB 0.348 42.408 42.059 0.002 0.000 1.143 125 L HN 1.035 nan 8.230 nan 0.000 0.452 126 G N 1.156 109.937 108.800 -0.033 0.000 2.569 126 G HA2 0.403 4.362 3.960 -0.001 0.000 0.249 126 G HA3 0.403 4.362 3.960 -0.001 0.000 0.249 126 G C 0.872 175.724 174.900 -0.081 0.000 1.216 126 G CA 0.222 45.290 45.100 -0.054 0.000 0.845 126 G HN 1.001 nan 8.290 nan 0.000 0.568 127 G N -0.632 108.109 108.800 -0.097 0.000 2.153 127 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.252 127 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.252 127 G C 0.370 175.182 174.900 -0.148 0.000 0.994 127 G CA 0.599 45.637 45.100 -0.104 0.000 0.698 127 G HN 0.727 nan 8.290 nan 0.000 0.521 128 Q N -0.635 119.039 119.800 -0.209 0.000 2.248 128 Q HA 0.430 4.769 4.340 -0.001 0.000 0.263 128 Q C 1.453 177.251 176.000 -0.337 0.000 1.007 128 Q CA -0.162 55.458 55.803 -0.306 0.000 0.877 128 Q CB 1.155 29.663 28.738 -0.385 0.000 1.315 128 Q HN 0.567 nan 8.270 nan 0.000 0.454 129 K N -0.280 119.888 120.400 -0.387 0.000 2.366 129 K HA -0.033 4.286 4.320 -0.001 0.000 0.198 129 K C 0.076 176.508 176.600 -0.281 0.000 1.044 129 K CA 0.929 57.067 56.287 -0.249 0.000 0.973 129 K CB 0.056 32.492 32.500 -0.107 0.000 0.767 129 K HN 0.493 nan 8.250 nan 0.000 0.475 130 Y N -2.076 118.000 120.300 -0.373 0.000 2.677 130 Y HA 0.480 5.030 4.550 -0.001 0.000 0.334 130 Y C -1.053 174.627 175.900 -0.367 0.000 1.154 130 Y CA -2.545 55.229 58.100 -0.543 0.000 1.070 130 Y CB 0.253 38.058 38.460 -1.092 0.000 1.294 130 Y HN -0.201 nan 8.280 nan 0.000 0.475 131 Y N 1.628 121.990 120.300 0.103 0.000 2.335 131 Y HA 0.523 5.072 4.550 -0.002 0.000 0.331 131 Y C -0.193 175.757 175.900 0.083 0.000 1.094 131 Y CA -0.194 57.896 58.100 -0.017 0.000 1.253 131 Y CB 0.800 39.192 38.460 -0.114 0.000 1.203 131 Y HN 0.446 nan 8.280 nan 0.000 0.508 132 I N 4.800 125.456 120.570 0.143 0.000 2.439 132 I HA 0.219 4.388 4.170 -0.001 0.000 0.283 132 I C -1.077 175.107 176.117 0.113 0.000 1.023 132 I CA -0.577 60.840 61.300 0.195 0.000 1.100 132 I CB 0.822 38.928 38.000 0.178 0.000 1.238 132 I HN 0.368 nan 8.210 nan 0.000 0.445 133 F N 6.412 126.522 119.950 0.267 0.000 2.456 133 F HA 0.396 4.923 4.527 -0.001 0.000 0.358 133 F C 0.576 176.604 175.800 0.379 0.000 1.095 133 F CA -0.293 57.873 58.000 0.278 0.000 1.216 133 F CB 1.067 40.178 39.000 0.185 0.000 1.125 133 F HN 0.176 nan 8.300 nan 0.000 0.549 134 V N -0.012 120.178 119.914 0.460 0.000 3.001 134 V HA 0.678 4.797 4.120 -0.001 0.000 0.314 134 V C -0.734 175.567 176.094 0.344 0.000 1.099 134 V CA -0.968 61.552 62.300 0.366 0.000 0.989 134 V CB 2.069 34.023 31.823 0.219 0.000 1.040 134 V HN 0.534 nan 8.190 nan 0.000 0.434 135 E N 1.852 122.216 120.200 0.274 0.000 2.179 135 E HA 0.608 4.957 4.350 -0.001 0.000 0.275 135 E C -0.880 175.816 176.600 0.159 0.000 0.945 135 E CA -0.495 56.043 56.400 0.229 0.000 0.792 135 E CB 2.433 32.279 29.700 0.243 0.000 1.125 135 E HN 0.680 nan 8.360 nan 0.000 0.397 136 R N 1.124 121.703 120.500 0.132 0.000 2.803 136 R HA 0.413 4.752 4.340 -0.001 0.000 0.276 136 R C -0.346 176.006 176.300 0.088 0.000 0.978 136 R CA -0.663 55.498 56.100 0.102 0.000 0.939 136 R CB 1.881 32.235 30.300 0.090 0.000 1.179 136 R HN 0.388 nan 8.270 nan 0.000 0.472 137 E N 1.164 121.410 120.200 0.077 0.000 2.149 137 E HA 0.275 4.624 4.350 -0.001 0.000 0.255 137 E C 0.140 176.775 176.600 0.059 0.000 0.888 137 E CA -0.227 56.213 56.400 0.066 0.000 0.742 137 E CB 1.685 31.425 29.700 0.066 0.000 1.164 137 E HN 0.862 nan 8.360 nan 0.000 0.422 138 G N 2.429 111.260 108.800 0.052 0.000 2.583 138 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.292 138 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.292 138 G C 0.842 175.772 174.900 0.049 0.000 1.203 138 G CA 0.373 45.500 45.100 0.045 0.000 0.987 138 G HN 0.467 nan 8.290 nan 0.000 0.554 139 E N 0.637 120.865 120.200 0.046 0.000 2.435 139 E HA 0.151 4.500 4.350 -0.001 0.000 0.195 139 E C 1.281 177.914 176.600 0.055 0.000 1.029 139 E CA 1.115 57.543 56.400 0.047 0.000 0.865 139 E CB 0.170 29.893 29.700 0.039 0.000 0.833 139 E HN 0.704 nan 8.360 nan 0.000 0.510 140 K N 1.721 122.158 120.400 0.060 0.000 2.349 140 K HA 0.166 4.485 4.320 -0.001 0.000 0.289 140 K C -0.379 176.262 176.600 0.068 0.000 1.064 140 K CA -0.249 56.077 56.287 0.065 0.000 0.947 140 K CB 0.671 33.213 32.500 0.069 0.000 1.007 140 K HN -0.051 nan 8.250 nan 0.000 0.478 141 V N 6.259 126.213 119.914 0.067 0.000 2.540 141 V HA -0.003 4.116 4.120 -0.001 0.000 0.297 141 V C 0.545 176.677 176.094 0.063 0.000 1.024 141 V CA -0.114 62.231 62.300 0.075 0.000 1.105 141 V CB 0.307 32.175 31.823 0.074 0.000 0.938 141 V HN 0.643 nan 8.190 nan 0.000 0.482 145 W N 1.909 123.290 121.300 0.135 0.000 2.137 145 W HA 0.422 5.081 4.660 -0.002 0.000 0.344 145 W C 0.724 177.236 176.519 -0.013 0.000 1.286 145 W CA 0.210 57.593 57.345 0.063 0.000 1.240 145 W CB 0.590 30.126 29.460 0.127 0.000 1.141 145 W HN 0.548 nan 8.180 nan 0.000 0.579 146 A N 1.851 124.666 122.820 -0.008 0.000 2.330 146 A HA 0.863 5.182 4.320 -0.001 0.000 0.329 146 A C -0.431 176.869 177.584 -0.474 0.000 1.135 146 A CA -0.277 51.578 52.037 -0.302 0.000 0.817 146 A CB 1.298 19.943 19.000 -0.592 0.000 1.269 146 A HN 0.660 nan 8.150 nan 0.000 0.469 147 S N -0.926 114.622 115.700 -0.254 0.000 2.688 147 S HA 0.619 5.089 4.470 -0.001 0.000 0.275 147 S C 0.548 175.006 174.600 -0.237 0.000 1.175 147 S CA 0.008 58.158 58.200 -0.083 0.000 0.818 147 S CB 0.894 64.081 63.200 -0.021 0.000 1.157 147 S HN 1.649 nan 8.310 nan 0.000 0.482 148 G N 0.510 109.160 108.800 -0.251 0.000 3.124 148 G HA2 0.053 4.012 3.960 -0.001 0.000 0.212 148 G HA3 0.053 4.012 3.960 -0.001 0.000 0.212 148 G C 0.664 175.204 174.900 -0.600 0.000 1.181 148 G CA -0.174 44.461 45.100 -0.775 0.000 0.803 148 G HN 0.592 nan 8.290 nan 0.000 0.529 149 N N 1.988 120.404 118.700 -0.473 0.000 2.061 149 N HA -0.184 4.555 4.740 -0.001 0.000 0.193 149 N C 2.521 177.786 175.510 -0.409 0.000 1.030 149 N CA 1.451 54.218 53.050 -0.472 0.000 0.856 149 N CB -0.423 37.385 38.487 -1.132 0.000 1.023 149 N HN 0.323 nan 8.380 nan 0.000 0.424 150 A N 0.265 122.821 122.820 -0.439 0.000 1.940 150 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 150 A C 2.371 180.058 177.584 0.172 0.000 1.176 150 A CA 2.053 54.120 52.037 0.050 0.000 0.631 150 A CB -1.147 18.013 19.000 0.267 0.000 0.814 150 A HN 0.396 nan 8.150 nan 0.000 0.446 151 G N -2.091 106.760 108.800 0.085 0.000 2.394 151 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.214 151 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.214 151 G C 1.532 176.552 174.900 0.201 0.000 1.176 151 G CA 1.078 46.338 45.100 0.267 0.000 0.786 151 G HN 0.518 nan 8.290 nan 0.000 0.533 152 Y N 2.174 122.498 120.300 0.039 0.000 2.207 152 Y HA 0.178 4.727 4.550 -0.002 0.000 0.287 152 Y C 2.250 178.158 175.900 0.013 0.000 1.156 152 Y CA 0.137 58.252 58.100 0.024 0.000 1.182 152 Y CB -0.510 37.944 38.460 -0.010 0.000 0.979 152 Y HN 0.320 nan 8.280 nan 0.000 0.521 156 G N 0.783 109.548 108.800 -0.059 0.000 2.184 156 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.264 156 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.264 156 G C 0.877 175.732 174.900 -0.075 0.000 0.975 156 G CA 0.615 45.722 45.100 0.012 0.000 0.642 156 G HN 1.008 nan 8.290 nan 0.000 0.536 157 V N 1.810 121.580 119.914 -0.240 0.000 2.346 157 V HA 0.067 4.186 4.120 -0.001 0.000 0.244 157 V C -0.181 175.819 176.094 -0.155 0.000 1.037 157 V CA 1.841 64.013 62.300 -0.213 0.000 1.029 157 V CB -1.030 30.626 31.823 -0.279 0.000 0.663 157 V HN 0.540 nan 8.190 nan 0.000 0.454 158 P HA 0.143 nan 4.420 nan 0.000 0.271 158 P C -0.163 177.113 177.300 -0.040 0.000 1.216 158 P CA 0.206 63.210 63.100 -0.160 0.000 0.776 158 P CB 1.280 32.637 31.700 -0.572 0.000 0.881 159 K N 0.303 120.716 120.400 0.022 0.000 2.313 159 K HA 0.107 4.426 4.320 -0.001 0.000 0.197 159 K C 1.017 177.679 176.600 0.103 0.000 1.061 159 K CA 0.791 57.111 56.287 0.054 0.000 0.980 159 K CB 0.293 32.812 32.500 0.032 0.000 0.888 159 K HN 0.670 nan 8.250 nan 0.000 0.502 160 T N -4.088 110.549 114.554 0.138 0.000 2.812 160 T HA 0.516 4.865 4.350 -0.001 0.000 0.294 160 T C 0.894 175.761 174.700 0.279 0.000 1.159 160 T CA -0.427 61.767 62.100 0.157 0.000 1.008 160 T CB 1.661 70.576 68.868 0.078 0.000 1.289 160 T HN -0.077 nan 8.240 nan 0.000 0.514 161 A N 0.390 123.320 122.820 0.183 0.000 1.986 161 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 161 A C 1.722 179.500 177.584 0.323 0.000 1.171 161 A CA 2.070 54.213 52.037 0.178 0.000 0.640 161 A CB -1.225 17.631 19.000 -0.239 0.000 0.811 161 A HN 0.851 nan 8.150 nan 0.000 0.451 162 D N -0.145 120.345 120.400 0.149 0.000 2.371 162 D HA -0.024 4.616 4.640 -0.001 0.000 0.221 162 D C 0.588 176.732 176.300 -0.259 0.000 0.986 162 D CA 0.658 54.556 54.000 -0.169 0.000 0.899 162 D CB -0.096 40.606 40.800 -0.163 0.000 0.902 162 D HN 0.402 nan 8.370 nan 0.000 0.530 163 D N -0.975 119.442 120.400 0.028 0.000 2.350 163 D HA -0.031 4.608 4.640 -0.001 0.000 0.213 163 D C 0.247 176.561 176.300 0.024 0.000 1.031 163 D CA 0.068 54.068 54.000 0.001 0.000 0.861 163 D CB 0.169 40.984 40.800 0.026 0.000 0.926 163 D HN 0.232 nan 8.370 nan 0.000 0.520 164 Y N 0.303 120.635 120.300 0.054 0.000 2.298 164 Y HA 0.177 4.727 4.550 -0.001 0.000 0.329 164 Y C -1.138 174.730 175.900 -0.053 0.000 1.293 164 Y CA -1.908 56.192 58.100 -0.001 0.000 1.388 164 Y CB 0.113 38.647 38.460 0.123 0.000 1.309 164 Y HN -0.191 nan 8.280 nan 0.000 0.544 165 P HA -0.040 nan 4.420 nan 0.000 0.223 165 P C -0.446 176.940 177.300 0.143 0.000 1.151 165 P CA 1.414 64.489 63.100 -0.041 0.000 0.787 165 P CB 0.350 31.941 31.700 -0.181 0.000 0.788 166 T N 0.824 115.516 114.554 0.229 0.000 2.864 166 T HA 0.556 4.905 4.350 -0.001 0.000 0.299 166 T C -0.597 174.341 174.700 0.397 0.000 1.011 166 T CA -0.437 61.774 62.100 0.185 0.000 0.975 166 T CB 0.457 69.400 68.868 0.124 0.000 0.962 166 T HN -0.091 nan 8.240 nan 0.000 0.448 167 F N 0.143 120.196 119.950 0.171 0.000 2.754 167 F HA 0.703 5.229 4.527 -0.002 0.000 0.320 167 F C -0.855 174.922 175.800 -0.039 0.000 1.156 167 F CA -1.527 56.536 58.000 0.105 0.000 0.950 167 F CB 1.523 40.646 39.000 0.206 0.000 1.388 167 F HN 0.346 nan 8.300 nan 0.000 0.485 168 Q N 1.273 120.803 119.800 -0.450 0.000 2.256 168 Q HA 0.492 4.831 4.340 -0.001 0.000 0.257 168 Q C -2.065 173.997 176.000 0.103 0.000 0.936 168 Q CA -0.781 54.891 55.803 -0.218 0.000 0.903 168 Q CB 1.737 30.101 28.738 -0.624 0.000 1.263 168 Q HN 0.676 nan 8.270 nan 0.000 0.440 169 F N 2.407 122.350 119.950 -0.012 0.000 2.495 169 F HA 0.577 5.104 4.527 -0.000 0.000 0.327 169 F C 0.208 176.062 175.800 0.090 0.000 1.103 169 F CA -0.637 57.416 58.000 0.088 0.000 0.949 169 F CB 1.539 40.560 39.000 0.034 0.000 1.142 169 F HN 0.694 nan 8.300 nan 0.000 0.457 170 A N 3.660 126.168 122.820 -0.520 0.000 2.015 170 A HA -0.062 4.257 4.320 -0.001 0.000 0.219 170 A C 0.672 177.966 177.584 -0.483 0.000 1.163 170 A CA 1.008 52.807 52.037 -0.397 0.000 0.646 170 A CB -0.591 18.261 19.000 -0.247 0.000 0.806 170 A HN 0.645 nan 8.150 nan 0.000 0.448 171 N N 1.005 119.117 118.700 -0.980 0.000 3.083 171 N HA 0.334 5.074 4.740 -0.001 0.000 0.260 171 N C 0.271 175.814 175.510 0.055 0.000 1.163 171 N CA 0.431 53.235 53.050 -0.410 0.000 1.060 171 N CB 0.751 39.045 38.487 -0.321 0.000 1.345 171 N HN 0.363 nan 8.380 nan 0.000 0.515 172 G N 0.041 108.891 108.800 0.082 0.000 2.525 172 G HA2 0.097 4.056 3.960 -0.001 0.000 0.287 172 G HA3 0.097 4.056 3.960 -0.001 0.000 0.287 172 G C 0.967 175.868 174.900 0.002 0.000 1.350 172 G CA -0.337 44.869 45.100 0.176 0.000 1.039 172 G HN 0.294 nan 8.290 nan 0.000 0.513 173 K N -1.465 118.556 120.400 -0.631 0.000 2.031 173 K HA 0.007 4.327 4.320 -0.001 0.000 0.205 173 K C 0.715 177.069 176.600 -0.410 0.000 1.049 173 K CA 1.555 57.290 56.287 -0.920 0.000 0.939 173 K CB -0.118 31.452 32.500 -1.550 0.000 0.717 173 K HN 0.559 nan 8.250 nan 0.000 0.438 174 T N -1.758 112.613 114.554 -0.305 0.000 2.886 174 T HA 0.601 4.950 4.350 -0.001 0.000 0.292 174 T C 0.425 175.066 174.700 -0.098 0.000 1.012 174 T CA -0.609 61.394 62.100 -0.163 0.000 0.982 174 T CB 1.773 70.555 68.868 -0.144 0.000 1.018 174 T HN 0.464 nan 8.240 nan 0.000 0.451 175 G N 3.175 111.939 108.800 -0.058 0.000 2.582 175 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.288 175 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.288 175 G C -0.332 174.556 174.900 -0.020 0.000 1.247 175 G CA 0.364 45.448 45.100 -0.026 0.000 0.972 175 G HN 1.006 nan 8.290 nan 0.000 0.557 176 K N -0.448 119.964 120.400 0.019 0.000 2.209 176 K HA 0.664 4.983 4.320 -0.001 0.000 0.238 176 K C 0.431 177.090 176.600 0.099 0.000 1.028 176 K CA -0.091 56.219 56.287 0.039 0.000 0.935 176 K CB 1.358 33.896 32.500 0.065 0.000 1.162 176 K HN 1.245 nan 8.250 nan 0.000 0.485 177 C N -1.378 118.005 119.300 0.138 0.000 3.340 177 C HA 0.607 5.066 4.460 -0.001 0.000 0.333 177 C C -1.008 173.979 174.990 -0.005 0.000 1.464 177 C CA -1.336 57.746 59.018 0.107 0.000 1.337 177 C CB 0.057 27.895 27.740 0.164 0.000 1.740 177 C HN 0.754 nan 8.230 nan 0.000 0.450 178 L N 2.173 123.143 121.223 -0.422 0.000 2.331 178 L HA 0.624 4.963 4.340 -0.001 0.000 0.278 178 L C 0.250 176.832 176.870 -0.480 0.000 1.106 178 L CA 0.870 55.277 54.840 -0.722 0.000 0.824 178 L CB 1.121 42.261 42.059 -1.531 0.000 1.142 178 L HN 0.986 nan 8.230 nan 0.000 0.443 179 S N 5.734 121.113 115.700 -0.536 0.000 2.561 179 S HA 0.714 5.184 4.470 -0.001 0.000 0.303 179 S C -1.054 173.127 174.600 -0.697 0.000 1.110 179 S CA -0.697 57.088 58.200 -0.692 0.000 1.034 179 S CB 0.489 63.016 63.200 -1.121 0.000 1.010 179 S HN 0.603 nan 8.310 nan 0.000 0.482 180 L N 4.929 125.906 121.223 -0.410 0.000 2.349 180 L HA 0.701 5.040 4.340 -0.001 0.000 0.278 180 L C -1.164 175.644 176.870 -0.103 0.000 0.996 180 L CA -0.877 53.837 54.840 -0.211 0.000 0.825 180 L CB 1.930 43.909 42.059 -0.134 0.000 1.243 180 L HN 0.364 nan 8.230 nan 0.000 0.412 181 V N 1.419 121.327 119.914 -0.009 0.000 2.525 181 V HA 0.284 4.403 4.120 -0.001 0.000 0.299 181 V C 0.144 176.246 176.094 0.014 0.000 1.034 181 V CA -0.543 61.778 62.300 0.036 0.000 0.863 181 V CB 2.175 34.086 31.823 0.147 0.000 0.999 181 V HN 0.714 nan 8.190 nan 0.000 0.423 182 T N 6.404 120.961 114.554 0.005 0.000 2.799 182 T HA 0.323 4.672 4.350 -0.001 0.000 0.296 182 T C 0.127 174.817 174.700 -0.018 0.000 0.947 182 T CA -0.138 61.958 62.100 -0.006 0.000 1.141 182 T CB -0.005 68.867 68.868 0.006 0.000 0.891 182 T HN 0.397 nan 8.240 nan 0.000 0.533 183 R N 1.853 122.329 120.500 -0.040 0.000 2.778 183 R HA 0.486 4.825 4.340 -0.001 0.000 0.277 183 R C 0.232 176.579 176.300 0.078 0.000 0.977 183 R CA -0.783 55.304 56.100 -0.022 0.000 0.950 183 R CB 1.584 31.769 30.300 -0.191 0.000 1.165 183 R HN 0.600 nan 8.270 nan 0.000 0.474 184 S N -0.010 115.751 115.700 0.102 0.000 2.562 184 S HA 0.019 4.488 4.470 -0.001 0.000 0.281 184 S C 1.042 175.775 174.600 0.222 0.000 1.333 184 S CA -0.025 58.248 58.200 0.121 0.000 1.052 184 S CB 0.447 63.689 63.200 0.070 0.000 0.884 184 S HN 0.618 nan 8.310 nan 0.000 0.506 185 T N 1.849 116.502 114.554 0.165 0.000 3.122 185 T HA 0.488 4.837 4.350 -0.001 0.000 0.250 185 T C 1.186 175.876 174.700 -0.016 0.000 1.067 185 T CA 0.311 62.471 62.100 0.100 0.000 0.966 185 T CB -0.880 68.038 68.868 0.083 0.000 1.002 185 T HN 1.486 nan 8.240 nan 0.000 0.542 186 G N 1.452 110.251 108.800 -0.002 0.000 2.697 186 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.240 186 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.240 186 G C 0.102 174.982 174.900 -0.033 0.000 1.346 186 G CA -0.086 44.993 45.100 -0.034 0.000 0.887 186 G HN 0.282 nan 8.290 nan 0.000 0.569 187 F N 0.031 119.832 119.950 -0.248 0.000 2.126 187 F HA 0.112 4.638 4.527 -0.002 0.000 0.299 187 F C 2.481 178.214 175.800 -0.112 0.000 1.096 187 F CA 2.604 60.460 58.000 -0.241 0.000 1.255 187 F CB -0.301 38.464 39.000 -0.391 0.000 0.997 187 F HN 0.296 nan 8.300 nan 0.000 0.479 188 F N 0.430 120.297 119.950 -0.139 0.000 2.206 188 F HA 0.114 4.640 4.527 -0.002 0.000 0.298 188 F C 2.741 178.395 175.800 -0.244 0.000 1.090 188 F CA 0.879 58.736 58.000 -0.237 0.000 1.323 188 F CB -1.649 37.295 39.000 -0.093 0.000 1.028 188 F HN 0.015 nan 8.300 nan 0.000 0.492 189 G N -0.305 108.489 108.800 -0.009 0.000 2.418 189 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.217 189 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.217 189 G C 1.838 176.645 174.900 -0.155 0.000 1.158 189 G CA 1.342 46.398 45.100 -0.073 0.000 0.771 189 G HN 0.450 nan 8.290 nan 0.000 0.545 190 S N 0.721 116.316 115.700 -0.175 0.000 2.383 190 S HA 0.013 4.483 4.470 -0.001 0.000 0.227 190 S C 1.543 175.999 174.600 -0.240 0.000 1.026 190 S CA 0.808 58.893 58.200 -0.190 0.000 0.981 190 S CB -0.570 62.551 63.200 -0.132 0.000 0.818 190 S HN 0.626 nan 8.310 nan 0.000 0.472 196 I N -2.049 118.618 120.570 0.162 0.000 3.074 196 I HA 0.926 5.095 4.170 -0.001 0.000 0.310 196 I C -1.486 174.800 176.117 0.282 0.000 1.153 196 I CA -1.395 60.018 61.300 0.189 0.000 0.993 196 I CB 2.352 40.425 38.000 0.122 0.000 1.237 196 I HN -0.042 nan 8.210 nan 0.000 0.443 197 A N 2.952 125.888 122.820 0.194 0.000 2.375 197 A HA 0.855 5.174 4.320 -0.001 0.000 0.291 197 A C -0.150 177.464 177.584 0.049 0.000 1.160 197 A CA -0.433 51.704 52.037 0.166 0.000 0.747 197 A CB 0.952 20.066 19.000 0.190 0.000 1.170 197 A HN 1.206 nan 8.150 nan 0.000 0.458 198 A N 1.729 124.581 122.820 0.052 0.000 2.445 198 A HA 0.575 4.894 4.320 -0.001 0.000 0.242 198 A C 0.877 178.475 177.584 0.025 0.000 1.075 198 A CA 0.377 52.433 52.037 0.032 0.000 0.777 198 A CB 0.162 19.185 19.000 0.038 0.000 1.013 198 A HN 1.772 nan 8.150 nan 0.000 0.493 199 G N 1.792 110.602 108.800 0.018 0.000 2.364 199 G HA2 0.443 4.402 3.960 -0.001 0.000 0.267 199 G HA3 0.443 4.402 3.960 -0.001 0.000 0.267 199 G C -0.187 174.745 174.900 0.053 0.000 1.233 199 G CA -0.243 44.867 45.100 0.017 0.000 0.885 199 G HN 1.057 nan 8.290 nan 0.000 0.490 200 N N 0.609 119.364 118.700 0.092 0.000 2.571 200 N HA 0.735 5.474 4.740 -0.001 0.000 0.273 200 N C -1.640 173.989 175.510 0.199 0.000 1.340 200 N CA -1.126 52.029 53.050 0.176 0.000 0.789 200 N CB 2.197 40.851 38.487 0.277 0.000 1.514 200 N HN 0.440 nan 8.380 nan 0.000 0.499 201 L N -0.053 121.348 121.223 0.296 0.000 2.513 201 L HA 0.786 5.125 4.340 -0.001 0.000 0.261 201 L C -1.951 175.235 176.870 0.528 0.000 0.945 201 L CA -0.563 54.441 54.840 0.273 0.000 0.848 201 L CB 1.453 43.510 42.059 -0.005 0.000 1.334 201 L HN 0.746 nan 8.230 nan 0.000 0.407 202 F N 2.392 122.634 119.950 0.486 0.000 2.686 202 F HA 0.671 5.198 4.527 -0.001 0.000 0.311 202 F C -1.225 174.807 175.800 0.387 0.000 1.128 202 F CA -1.267 56.996 58.000 0.438 0.000 0.946 202 F CB 0.852 40.040 39.000 0.313 0.000 1.336 202 F HN 0.205 nan 8.300 nan 0.000 0.457 203 I N 2.359 123.075 120.570 0.245 0.000 2.416 203 I HA 0.588 4.757 4.170 -0.001 0.000 0.288 203 I C 0.727 176.995 176.117 0.251 0.000 1.051 203 I CA 0.886 62.152 61.300 -0.058 0.000 1.375 203 I CB 0.436 38.288 38.000 -0.247 0.000 1.407 203 I HN 1.097 nan 8.210 nan 0.000 0.516 204 G N 4.610 113.500 108.800 0.151 0.000 2.247 204 G HA2 0.141 4.100 3.960 -0.001 0.000 0.229 204 G HA3 0.141 4.100 3.960 -0.001 0.000 0.229 204 G C -1.072 173.954 174.900 0.209 0.000 1.345 204 G CA -0.086 45.173 45.100 0.266 0.000 1.100 204 G HN 0.797 nan 8.290 nan 0.000 0.473 205 S N -1.348 114.543 115.700 0.318 0.000 2.607 205 S HA 0.770 5.239 4.470 -0.001 0.000 0.273 205 S C -1.586 173.257 174.600 0.404 0.000 1.148 205 S CA -0.595 57.764 58.200 0.264 0.000 0.833 205 S CB 2.375 65.684 63.200 0.182 0.000 1.130 205 S HN 1.730 nan 8.310 nan 0.000 0.470 206 F N 2.229 122.297 119.950 0.197 0.000 2.402 206 F HA 0.487 5.013 4.527 -0.001 0.000 0.355 206 F C -0.504 175.376 175.800 0.133 0.000 1.123 206 F CA -0.719 57.411 58.000 0.216 0.000 1.021 206 F CB 1.230 40.358 39.000 0.214 0.000 1.160 206 F HN 0.755 nan 8.300 nan 0.000 0.451 207 D N 5.691 125.856 120.400 -0.392 0.000 2.411 207 D HA 0.047 4.686 4.640 -0.001 0.000 0.225 207 D C 0.766 176.833 176.300 -0.388 0.000 1.156 207 D CA 0.161 54.004 54.000 -0.262 0.000 0.874 207 D CB 1.387 42.066 40.800 -0.202 0.000 1.034 207 D HN 0.465 nan 8.370 nan 0.000 0.502 208 V N 4.156 124.006 119.914 -0.108 0.000 2.913 208 V HA -0.006 4.113 4.120 -0.001 0.000 0.260 208 V C 1.938 178.026 176.094 -0.010 0.000 1.098 208 V CA 2.040 64.359 62.300 0.033 0.000 1.121 208 V CB -0.256 31.707 31.823 0.234 0.000 0.714 208 V HN 0.683 nan 8.190 nan 0.000 0.487 209 G N -0.172 108.601 108.800 -0.044 0.000 2.471 209 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.219 209 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.219 209 G C 1.271 176.134 174.900 -0.061 0.000 1.125 209 G CA 0.576 45.655 45.100 -0.035 0.000 0.775 209 G HN 0.545 nan 8.290 nan 0.000 0.548 210 N N 0.537 119.165 118.700 -0.120 0.000 2.280 210 N HA 0.262 5.001 4.740 -0.001 0.000 0.192 210 N C 1.307 176.761 175.510 -0.093 0.000 1.109 210 N CA 0.279 53.259 53.050 -0.117 0.000 0.855 210 N CB 0.530 38.921 38.487 -0.160 0.000 0.974 210 N HN 0.317 nan 8.380 nan 0.000 0.482 214 N N 2.354 121.039 118.700 -0.024 0.000 2.726 214 N HA 0.315 5.054 4.740 -0.001 0.000 0.253 214 N C -2.633 172.852 175.510 -0.043 0.000 1.530 214 N CA -0.942 52.089 53.050 -0.032 0.000 0.772 214 N CB 2.100 40.556 38.487 -0.052 0.000 1.220 214 N HN 0.276 nan 8.380 nan 0.000 0.508 215 P HA -0.091 nan 4.420 nan 0.000 0.220 215 P C 1.528 178.801 177.300 -0.045 0.000 1.148 215 P CA 0.700 63.819 63.100 0.031 0.000 0.803 215 P CB 0.679 32.481 31.700 0.169 0.000 0.782 216 L N -0.753 120.419 121.223 -0.084 0.000 2.201 216 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 216 L C 2.358 179.113 176.870 -0.192 0.000 1.105 216 L CA 1.173 55.928 54.840 -0.141 0.000 0.775 216 L CB -0.678 41.297 42.059 -0.140 0.000 0.913 216 L HN -0.083 nan 8.230 nan 0.000 0.440 217 K N 0.177 120.476 120.400 -0.168 0.000 2.366 217 K HA 0.075 4.394 4.320 -0.001 0.000 0.198 217 K C 2.056 178.502 176.600 -0.257 0.000 1.044 217 K CA 0.964 57.134 56.287 -0.194 0.000 0.973 217 K CB -0.094 32.322 32.500 -0.140 0.000 0.767 217 K HN 0.210 nan 8.250 nan 0.000 0.475 218 A N 1.647 124.292 122.820 -0.292 0.000 1.968 218 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 218 A C 1.230 178.543 177.584 -0.453 0.000 1.169 218 A CA 1.324 53.068 52.037 -0.489 0.000 0.638 218 A CB -0.656 17.933 19.000 -0.684 0.000 0.812 218 A HN 0.354 nan 8.150 nan 0.000 0.446 219 T N -0.072 114.259 114.554 -0.371 0.000 2.863 219 T HA 0.460 4.809 4.350 -0.001 0.000 0.299 219 T C -0.407 173.739 174.700 -0.924 0.000 0.973 219 T CA -0.516 61.246 62.100 -0.563 0.000 0.994 219 T CB 0.225 68.555 68.868 -0.896 0.000 0.961 219 T HN 0.258 nan 8.240 nan 0.000 0.552 220 K N 3.339 123.504 120.400 -0.391 0.000 2.264 220 K HA 0.357 4.676 4.320 -0.001 0.000 0.277 220 K C -0.944 175.616 176.600 -0.066 0.000 1.067 220 K CA -0.563 55.561 56.287 -0.272 0.000 0.900 220 K CB 0.534 32.998 32.500 -0.061 0.000 1.124 220 K HN 0.466 nan 8.250 nan 0.000 0.469 221 F N 1.645 121.603 119.950 0.013 0.000 2.405 221 F HA 0.485 5.011 4.527 -0.002 0.000 0.355 221 F C 0.994 176.911 175.800 0.195 0.000 1.121 221 F CA -0.559 57.485 58.000 0.073 0.000 1.112 221 F CB 1.416 40.380 39.000 -0.059 0.000 1.126 221 F HN 0.723 nan 8.300 nan 0.000 0.481 222 G N 3.015 112.042 108.800 0.379 0.000 2.528 222 G HA2 0.182 4.141 3.960 -0.001 0.000 0.681 222 G HA3 0.182 4.141 3.960 -0.001 0.000 0.681 222 G C -1.971 172.967 174.900 0.063 0.000 1.340 222 G CA -1.216 44.031 45.100 0.245 0.000 0.855 222 G HN 0.633 nan 8.290 nan 0.000 0.649 223 L N 1.143 122.334 121.223 -0.054 0.000 2.327 223 L HA 0.624 4.963 4.340 -0.001 0.000 0.258 223 L C -2.314 174.483 176.870 -0.123 0.000 1.024 223 L CA -2.444 52.301 54.840 -0.159 0.000 0.825 223 L CB 2.934 44.856 42.059 -0.228 0.000 1.386 223 L HN 0.355 nan 8.230 nan 0.000 0.417 224 P HA 0.108 nan 4.420 nan 0.000 0.268 224 P C -1.382 175.945 177.300 0.045 0.000 1.205 224 P CA 0.268 63.323 63.100 -0.075 0.000 0.771 224 P CB 0.294 31.935 31.700 -0.098 0.000 0.858 225 F N 3.217 123.080 119.950 -0.145 0.000 2.573 225 F HA 0.408 4.934 4.527 -0.002 0.000 0.316 225 F C 0.348 176.023 175.800 -0.208 0.000 1.148 225 F CA -0.824 57.079 58.000 -0.161 0.000 0.940 225 F CB 1.880 40.799 39.000 -0.135 0.000 1.214 225 F HN 0.122 nan 8.300 nan 0.000 0.448 226 R N 3.790 123.731 120.500 -0.932 0.000 2.586 226 R HA 0.284 4.623 4.340 -0.001 0.000 0.336 226 R C -0.615 174.971 176.300 -1.191 0.000 1.060 226 R CA -0.167 55.434 56.100 -0.832 0.000 1.079 226 R CB 0.067 29.981 30.300 -0.644 0.000 1.317 226 R HN 0.480 nan 8.270 nan 0.000 0.568 227 H N -0.527 117.856 119.070 -1.146 0.000 2.864 227 H HA 0.367 4.922 4.556 -0.002 0.000 0.354 227 H C -0.283 174.829 175.328 -0.360 0.000 1.208 227 H CA -1.108 54.488 56.048 -0.752 0.000 1.191 227 H CB 1.586 30.729 29.762 -1.032 0.000 1.889 227 H HN -0.109 nan 8.280 nan 0.000 0.574 228 I N 4.120 124.693 120.570 0.005 0.000 2.291 228 I HA 0.135 4.304 4.170 -0.001 0.000 0.290 228 I C -2.175 173.980 176.117 0.062 0.000 1.050 228 I CA -1.779 59.506 61.300 -0.025 0.000 1.245 228 I CB 1.173 39.126 38.000 -0.079 0.000 1.405 228 I HN 0.082 nan 8.210 nan 0.000 0.478 229 P HA 0.100 nan 4.420 nan 0.000 0.276 229 P C 0.387 177.421 177.300 -0.443 0.000 1.230 229 P CA -0.076 62.840 63.100 -0.307 0.000 0.776 229 P CB 1.266 32.386 31.700 -0.966 0.000 0.888 230 T N -0.446 114.018 114.554 -0.151 0.000 2.999 230 T HA 0.218 4.567 4.350 -0.001 0.000 0.247 230 T C -0.037 174.527 174.700 -0.227 0.000 1.012 230 T CA 0.381 62.397 62.100 -0.140 0.000 1.048 230 T CB -0.153 68.693 68.868 -0.036 0.000 1.020 230 T HN 0.342 nan 8.240 nan 0.000 0.478 231 Y N 0.059 120.578 120.300 0.365 0.000 2.552 231 Y HA 0.667 5.216 4.550 -0.002 0.000 0.337 231 Y C -1.364 174.777 175.900 0.402 0.000 1.094 231 Y CA -1.669 56.649 58.100 0.363 0.000 1.028 231 Y CB 1.931 40.495 38.460 0.173 0.000 1.321 231 Y HN 0.081 nan 8.280 nan 0.000 0.456 232 L N 2.840 124.346 121.223 0.472 0.000 2.305 232 L HA 0.951 5.290 4.340 -0.001 0.000 0.284 232 L C -0.788 176.268 176.870 0.310 0.000 1.013 232 L CA -0.388 54.689 54.840 0.395 0.000 0.819 232 L CB 0.681 42.921 42.059 0.302 0.000 1.227 232 L HN 0.698 nan 8.230 nan 0.000 0.417 233 A N 3.139 126.044 122.820 0.142 0.000 2.413 233 A HA 1.034 5.353 4.320 -0.001 0.000 0.307 233 A C -0.160 177.087 177.584 -0.562 0.000 1.087 233 A CA 0.118 51.975 52.037 -0.300 0.000 0.750 233 A CB 1.596 20.497 19.000 -0.165 0.000 1.296 233 A HN 1.200 nan 8.150 nan 0.000 0.423 234 G N -0.833 107.135 108.800 -1.385 0.000 2.323 234 G HA2 0.486 4.445 3.960 -0.001 0.000 0.291 234 G HA3 0.486 4.445 3.960 -0.001 0.000 0.291 234 G C -2.063 172.194 174.900 -1.071 0.000 1.278 234 G CA -0.550 44.005 45.100 -0.908 0.000 0.860 234 G HN 0.719 nan 8.290 nan 0.000 0.504 235 Y N -0.323 119.945 120.300 -0.053 0.000 2.485 235 Y HA 0.745 5.295 4.550 -0.001 0.000 0.345 235 Y C -0.087 176.239 175.900 0.711 0.000 0.998 235 Y CA -0.573 57.722 58.100 0.326 0.000 1.059 235 Y CB 2.418 41.003 38.460 0.210 0.000 1.234 235 Y HN 0.840 nan 8.280 nan 0.000 0.461 236 Y N -1.005 119.744 120.300 0.749 0.000 2.615 236 Y HA 0.815 5.364 4.550 -0.002 0.000 0.341 236 Y C -1.800 174.277 175.900 0.295 0.000 1.089 236 Y CA -1.880 56.541 58.100 0.535 0.000 1.049 236 Y CB 1.621 40.276 38.460 0.325 0.000 1.296 236 Y HN 0.476 nan 8.280 nan 0.000 0.470 237 K N 1.553 121.932 120.400 -0.035 0.000 2.385 237 K HA 0.553 4.872 4.320 -0.001 0.000 0.248 237 K C -2.309 174.379 176.600 0.145 0.000 0.955 237 K CA -1.093 55.038 56.287 -0.259 0.000 0.816 237 K CB 2.834 34.987 32.500 -0.579 0.000 1.250 237 K HN 0.763 nan 8.250 nan 0.000 0.434 238 Y N 1.040 121.328 120.300 -0.020 0.000 2.482 238 Y HA 0.333 4.882 4.550 -0.002 0.000 0.334 238 Y C -1.717 174.181 175.900 -0.004 0.000 1.091 238 Y CA -0.807 57.330 58.100 0.062 0.000 1.027 238 Y CB 1.811 40.407 38.460 0.227 0.000 1.306 238 Y HN 0.488 nan 8.280 nan 0.000 0.446 239 K N 4.680 124.621 120.400 -0.765 0.000 2.507 239 K HA 0.853 5.172 4.320 -0.001 0.000 0.252 239 K C -1.254 174.814 176.600 -0.887 0.000 0.943 239 K CA -0.684 55.238 56.287 -0.609 0.000 0.808 239 K CB 1.415 33.716 32.500 -0.332 0.000 1.142 239 K HN 0.799 nan 8.250 nan 0.000 0.426 240 A N 2.700 125.183 122.820 -0.562 0.000 2.407 240 A HA 0.490 4.809 4.320 -0.001 0.000 0.248 240 A C 0.462 177.963 177.584 -0.139 0.000 1.082 240 A CA 0.110 51.998 52.037 -0.248 0.000 0.785 240 A CB 0.435 19.466 19.000 0.051 0.000 1.020 240 A HN 0.857 nan 8.150 nan 0.000 0.489 241 G N 0.204 108.967 108.800 -0.061 0.000 2.636 241 G HA2 0.317 4.276 3.960 -0.001 0.000 0.246 241 G HA3 0.317 4.276 3.960 -0.001 0.000 0.246 241 G C 0.140 175.049 174.900 0.015 0.000 1.216 241 G CA -0.071 45.012 45.100 -0.029 0.000 0.854 241 G HN 0.687 nan 8.290 nan 0.000 0.572 242 D N -0.706 119.699 120.400 0.009 0.000 2.144 242 D HA -0.043 4.596 4.640 -0.001 0.000 0.199 242 D C 1.069 177.402 176.300 0.055 0.000 0.984 242 D CA 1.322 55.336 54.000 0.023 0.000 0.834 242 D CB 0.285 41.091 40.800 0.011 0.000 0.955 242 D HN 0.359 nan 8.370 nan 0.000 0.465 243 Q N -0.285 119.552 119.800 0.062 0.000 2.347 243 Q HA 0.234 4.573 4.340 -0.001 0.000 0.265 243 Q C -1.623 174.448 176.000 0.118 0.000 1.024 243 Q CA -0.571 55.285 55.803 0.089 0.000 0.731 243 Q CB 0.453 29.224 28.738 0.054 0.000 1.245 243 Q HN -0.083 nan 8.270 nan 0.000 0.472 244 F N 3.055 123.021 119.950 0.026 0.000 2.495 244 F HA 0.463 4.989 4.527 -0.001 0.000 0.365 244 F C 0.211 176.035 175.800 0.039 0.000 1.090 244 F CA 0.489 58.511 58.000 0.035 0.000 1.235 244 F CB 0.754 39.774 39.000 0.033 0.000 1.119 244 F HN 0.546 nan 8.300 nan 0.000 0.562 245 T N 2.050 116.464 114.554 -0.233 0.000 2.907 245 T HA 0.499 4.848 4.350 -0.001 0.000 0.292 245 T C -0.961 173.679 174.700 -0.099 0.000 1.043 245 T CA -1.008 61.057 62.100 -0.058 0.000 1.003 245 T CB 1.753 70.597 68.868 -0.041 0.000 1.084 245 T HN 0.628 nan 8.240 nan 0.000 0.483 246 E N 0.509 120.760 120.200 0.085 0.000 2.186 246 E HA 0.497 4.846 4.350 -0.001 0.000 0.255 246 E C 0.590 177.253 176.600 0.105 0.000 0.881 246 E CA -0.828 55.648 56.400 0.127 0.000 0.752 246 E CB 1.034 30.853 29.700 0.199 0.000 1.176 246 E HN 1.188 nan 8.360 nan 0.000 0.421 247 G N 2.629 111.504 108.800 0.124 0.000 2.305 247 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.287 247 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.287 247 G C 0.908 175.843 174.900 0.057 0.000 1.036 247 G CA 0.655 45.824 45.100 0.115 0.000 0.887 247 G HN 1.106 nan 8.290 nan 0.000 0.505 248 G N -2.441 106.387 108.800 0.047 0.000 2.225 248 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.254 248 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.254 248 G C 0.407 175.327 174.900 0.033 0.000 0.988 248 G CA 1.052 46.168 45.100 0.027 0.000 0.625 248 G HN 1.540 nan 8.290 nan 0.000 0.527 249 K N 1.403 121.831 120.400 0.048 0.000 2.211 249 K HA 0.594 4.913 4.320 -0.001 0.000 0.275 249 K C -2.272 174.372 176.600 0.073 0.000 1.024 249 K CA -1.295 55.025 56.287 0.055 0.000 0.887 249 K CB 1.738 34.272 32.500 0.057 0.000 1.084 249 K HN 0.255 nan 8.250 nan 0.000 0.463 250 P HA 0.164 nan 4.420 nan 0.000 0.268 250 P C -0.829 176.535 177.300 0.107 0.000 1.205 250 P CA -0.230 62.922 63.100 0.088 0.000 0.771 250 P CB 0.547 32.285 31.700 0.064 0.000 0.858 251 V N 2.139 122.145 119.914 0.153 0.000 2.709 251 V HA 0.190 4.309 4.120 -0.001 0.000 0.308 251 V C 1.075 177.226 176.094 0.095 0.000 1.062 251 V CA -0.057 62.321 62.300 0.130 0.000 0.901 251 V CB 1.960 33.895 31.823 0.186 0.000 1.003 251 V HN 0.642 nan 8.190 nan 0.000 0.425 252 S N 2.421 118.147 115.700 0.042 0.000 2.456 252 S HA 0.046 4.515 4.470 -0.001 0.000 0.224 252 S C 1.607 176.201 174.600 -0.010 0.000 1.035 252 S CA 0.699 58.913 58.200 0.023 0.000 0.940 252 S CB 0.135 63.345 63.200 0.016 0.000 0.799 252 S HN 0.992 nan 8.310 nan 0.000 0.508 253 G N 0.793 109.569 108.800 -0.040 0.000 3.026 253 G HA2 0.249 4.208 3.960 -0.001 0.000 0.208 253 G HA3 0.249 4.208 3.960 -0.001 0.000 0.208 253 G C 0.126 174.949 174.900 -0.129 0.000 1.169 253 G CA -0.295 44.763 45.100 -0.069 0.000 0.788 253 G HN 0.420 nan 8.290 nan 0.000 0.533 254 K N -0.300 119.990 120.400 -0.184 0.000 2.371 254 K HA 0.607 4.926 4.320 -0.001 0.000 0.251 254 K C -1.019 175.414 176.600 -0.278 0.000 0.934 254 K CA -0.938 55.116 56.287 -0.389 0.000 0.798 254 K CB 1.881 33.868 32.500 -0.855 0.000 1.204 254 K HN 0.034 nan 8.250 nan 0.000 0.427 255 R N 1.766 122.136 120.500 -0.217 0.000 2.599 255 R HA 0.221 4.560 4.340 -0.001 0.000 0.295 255 R C -1.032 175.328 176.300 0.102 0.000 0.963 255 R CA -0.555 55.546 56.100 0.002 0.000 0.883 255 R CB 1.151 31.465 30.300 0.025 0.000 1.171 255 R HN 0.570 nan 8.270 nan 0.000 0.450 256 D N 1.912 122.527 120.400 0.357 0.000 2.368 256 D HA 0.239 4.878 4.640 -0.001 0.000 0.240 256 D C -0.693 175.815 176.300 0.347 0.000 1.169 256 D CA 0.198 54.477 54.000 0.465 0.000 0.906 256 D CB 0.715 41.771 40.800 0.427 0.000 1.187 256 D HN 0.323 nan 8.370 nan 0.000 0.435 257 I N 1.251 121.957 120.570 0.227 0.000 2.913 257 I HA 0.237 4.407 4.170 -0.001 0.000 0.302 257 I C -0.528 175.418 176.117 -0.285 0.000 1.246 257 I CA -0.839 60.416 61.300 -0.075 0.000 1.010 257 I CB 1.237 39.176 38.000 -0.102 0.000 1.259 257 I HN 0.654 nan 8.210 nan 0.000 0.434 258 C N 2.659 121.454 119.300 -0.842 0.000 2.563 258 C HA 0.792 5.251 4.460 -0.001 0.000 0.358 258 C C -0.064 174.730 174.990 -0.327 0.000 1.336 258 C CA -0.236 58.452 59.018 -0.549 0.000 2.454 258 C CB 0.699 27.988 27.740 -0.752 0.000 2.448 258 C HN 0.807 nan 8.230 nan 0.000 0.670 259 D N -0.492 119.795 120.400 -0.188 0.000 2.738 259 D HA 0.711 5.351 4.640 -0.001 0.000 0.237 259 D C -1.165 175.073 176.300 -0.102 0.000 1.123 259 D CA -0.409 53.528 54.000 -0.106 0.000 0.856 259 D CB 1.508 42.340 40.800 0.053 0.000 1.552 259 D HN 0.693 nan 8.370 nan 0.000 0.480 260 I N 3.837 124.317 120.570 -0.150 0.000 2.548 260 I HA 0.390 4.559 4.170 -0.001 0.000 0.287 260 I C -1.163 174.858 176.117 -0.159 0.000 1.103 260 I CA -0.933 60.202 61.300 -0.275 0.000 1.049 260 I CB 1.441 39.138 38.000 -0.506 0.000 1.232 260 I HN 0.356 nan 8.210 nan 0.000 0.429 261 Y N 4.433 124.528 120.300 -0.343 0.000 2.670 261 Y HA 0.938 5.488 4.550 -0.001 0.000 0.334 261 Y C -1.311 174.418 175.900 -0.284 0.000 1.185 261 Y CA -1.255 56.691 58.100 -0.258 0.000 1.053 261 Y CB 1.496 39.910 38.460 -0.077 0.000 1.298 261 Y HN 0.565 nan 8.280 nan 0.000 0.459 262 A N 1.898 124.676 122.820 -0.071 0.000 2.549 262 A HA 0.858 5.177 4.320 -0.001 0.000 0.297 262 A C -1.259 176.363 177.584 0.063 0.000 1.061 262 A CA -0.501 51.487 52.037 -0.082 0.000 0.690 262 A CB 1.274 20.247 19.000 -0.046 0.000 1.287 262 A HN 1.288 nan 8.150 nan 0.000 0.402 266 E N 2.179 122.572 120.200 0.322 0.000 2.289 266 E HA 0.447 4.796 4.350 -0.001 0.000 0.278 266 E C -0.325 176.325 176.600 0.083 0.000 1.032 266 E CA -0.348 56.055 56.400 0.005 0.000 0.854 266 E CB 1.038 30.712 29.700 -0.044 0.000 1.046 266 E HN 0.762 nan 8.360 nan 0.000 0.409 267 T N 1.266 115.788 114.554 -0.054 0.000 2.874 267 T HA 0.574 4.923 4.350 -0.001 0.000 0.281 267 T C 0.141 174.829 174.700 -0.021 0.000 0.994 267 T CA -0.498 61.622 62.100 0.033 0.000 1.015 267 T CB 1.434 70.292 68.868 -0.016 0.000 1.028 267 T HN 0.477 nan 8.240 nan 0.000 0.523 268 S N -0.563 115.140 115.700 0.005 0.000 2.727 268 S HA 0.378 4.848 4.470 -0.001 0.000 0.278 268 S C 0.760 175.355 174.600 -0.009 0.000 1.186 268 S CA -0.790 57.400 58.200 -0.016 0.000 0.836 268 S CB 1.311 64.505 63.200 -0.009 0.000 1.186 268 S HN 0.812 nan 8.310 nan 0.000 0.499 269 E N 0.754 120.945 120.200 -0.015 0.000 2.085 269 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 269 E C 1.767 178.362 176.600 -0.009 0.000 0.994 269 E CA 1.945 58.337 56.400 -0.013 0.000 0.801 269 E CB -0.227 29.463 29.700 -0.015 0.000 0.743 269 E HN 0.717 nan 8.360 nan 0.000 0.453 270 S N -0.799 114.897 115.700 -0.007 0.000 2.496 270 S HA 0.021 4.490 4.470 -0.001 0.000 0.224 270 S C 0.710 175.307 174.600 -0.006 0.000 0.996 270 S CA 0.071 58.266 58.200 -0.008 0.000 0.927 270 S CB 0.708 63.904 63.200 -0.008 0.000 0.774 270 S HN 0.034 nan 8.310 nan 0.000 0.524 271 V N 3.401 123.319 119.914 0.006 0.000 2.383 271 V HA 0.342 4.461 4.120 -0.001 0.000 0.264 271 V C -2.021 174.108 176.094 0.057 0.000 1.001 271 V CA -1.372 60.938 62.300 0.016 0.000 0.828 271 V CB 1.430 33.267 31.823 0.024 0.000 1.069 271 V HN 0.163 nan 8.190 nan 0.000 0.451 272 P HA 0.097 nan 4.420 nan 0.000 0.235 272 P C 0.599 177.974 177.300 0.125 0.000 1.177 272 P CA 0.828 63.963 63.100 0.059 0.000 0.785 272 P CB 0.982 32.693 31.700 0.018 0.000 0.885 273 T N -1.270 113.343 114.554 0.098 0.000 2.802 273 T HA 0.513 4.862 4.350 -0.001 0.000 0.311 273 T C -1.491 173.115 174.700 -0.155 0.000 1.405 273 T CA -0.667 61.494 62.100 0.101 0.000 1.016 273 T CB 0.609 69.504 68.868 0.045 0.000 1.352 273 T HN -0.256 nan 8.240 nan 0.000 0.498 274 L N 2.225 123.239 121.223 -0.349 0.000 2.331 274 L HA 0.763 5.102 4.340 -0.001 0.000 0.268 274 L C -0.313 176.438 176.870 -0.197 0.000 1.015 274 L CA -0.825 53.802 54.840 -0.356 0.000 0.807 274 L CB 1.671 43.393 42.059 -0.563 0.000 1.293 274 L HN 0.896 nan 8.230 nan 0.000 0.451 275 D N -1.509 118.778 120.400 -0.188 0.000 2.895 275 D HA 0.203 4.842 4.640 -0.001 0.000 0.320 275 D C 0.695 176.885 176.300 -0.183 0.000 1.249 275 D CA -0.200 53.563 54.000 -0.394 0.000 0.997 275 D CB 0.639 41.217 40.800 -0.369 0.000 1.430 275 D HN 0.453 nan 8.370 nan 0.000 0.558 276 G N -1.381 107.257 108.800 -0.270 0.000 2.535 276 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.218 276 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.218 276 G C 1.166 176.056 174.900 -0.017 0.000 1.122 276 G CA 1.537 46.622 45.100 -0.025 0.000 0.769 276 G HN 0.690 nan 8.290 nan 0.000 0.549 277 T N -1.703 112.816 114.554 -0.059 0.000 3.067 277 T HA 0.008 4.357 4.350 -0.001 0.000 0.257 277 T C 1.392 176.079 174.700 -0.023 0.000 1.105 277 T CA 1.042 63.127 62.100 -0.026 0.000 1.104 277 T CB -0.016 68.826 68.868 -0.043 0.000 0.925 277 T HN 0.417 nan 8.240 nan 0.000 0.498 278 N N -0.266 118.403 118.700 -0.053 0.000 2.162 278 N HA 0.392 5.131 4.740 -0.001 0.000 0.232 278 N C 1.203 176.639 175.510 -0.122 0.000 1.361 278 N CA 0.230 53.238 53.050 -0.069 0.000 0.786 278 N CB -0.351 38.090 38.487 -0.077 0.000 1.290 278 N HN 0.272 nan 8.380 nan 0.000 0.505 279 A N 0.264 122.976 122.820 -0.179 0.000 1.948 279 A HA 0.002 4.321 4.320 -0.001 0.000 0.220 279 A C 0.866 178.161 177.584 -0.483 0.000 1.177 279 A CA 1.284 53.098 52.037 -0.372 0.000 0.636 279 A CB -0.698 17.941 19.000 -0.601 0.000 0.815 279 A HN 0.239 nan 8.150 nan 0.000 0.449 280 F N -1.011 118.876 119.950 -0.105 0.000 2.678 280 F HA 0.156 4.683 4.527 -0.001 0.000 0.305 280 F C 1.963 177.712 175.800 -0.085 0.000 1.090 280 F CA 0.914 58.835 58.000 -0.131 0.000 1.272 280 F CB 0.183 39.060 39.000 -0.204 0.000 1.060 280 F HN 0.288 nan 8.300 nan 0.000 0.576 281 T N -5.179 109.413 114.554 0.063 0.000 2.986 281 T HA 0.144 4.493 4.350 -0.001 0.000 0.264 281 T C 0.810 175.517 174.700 0.012 0.000 0.964 281 T CA 0.013 62.136 62.100 0.039 0.000 0.895 281 T CB -0.270 68.615 68.868 0.028 0.000 1.163 281 T HN -0.041 nan 8.240 nan 0.000 0.517 282 S N 3.335 119.027 115.700 -0.014 0.000 2.546 282 S HA 0.183 4.652 4.470 -0.001 0.000 0.290 282 S C -1.374 173.235 174.600 0.015 0.000 1.290 282 S CA -0.994 57.192 58.200 -0.022 0.000 1.069 282 S CB 0.793 63.947 63.200 -0.077 0.000 0.846 282 S HN 0.126 nan 8.310 nan 0.000 0.495 283 P HA 0.007 nan 4.420 nan 0.000 0.228 283 P C 0.349 177.689 177.300 0.067 0.000 1.151 283 P CA 0.772 63.896 63.100 0.041 0.000 0.770 283 P CB -0.093 31.625 31.700 0.031 0.000 0.786 284 N N -0.784 117.959 118.700 0.070 0.000 2.494 284 N HA 0.011 4.750 4.740 -0.001 0.000 0.182 284 N C 0.520 176.151 175.510 0.203 0.000 1.076 284 N CA 0.231 53.359 53.050 0.130 0.000 0.908 284 N CB -0.598 37.971 38.487 0.138 0.000 0.967 284 N HN 0.191 nan 8.380 nan 0.000 0.449 285 L N 0.313 121.633 121.223 0.161 0.000 2.490 285 L HA -0.015 4.324 4.340 -0.001 0.000 0.274 285 L C 1.153 178.136 176.870 0.188 0.000 1.201 285 L CA -0.140 54.820 54.840 0.200 0.000 0.869 285 L CB 0.940 43.082 42.059 0.137 0.000 1.123 285 L HN -0.034 nan 8.230 nan 0.000 0.484 286 V N 0.685 120.720 119.914 0.202 0.000 3.048 286 V HA 0.098 4.217 4.120 -0.001 0.000 0.241 286 V C 0.465 176.633 176.094 0.124 0.000 1.129 286 V CA 0.928 63.312 62.300 0.140 0.000 1.128 286 V CB 0.931 32.800 31.823 0.076 0.000 0.849 286 V HN 0.891 nan 8.190 nan 0.000 0.475 287 S N -0.421 115.381 115.700 0.169 0.000 2.550 287 S HA 0.757 5.226 4.470 -0.001 0.000 0.270 287 S C -1.324 173.434 174.600 0.262 0.000 1.145 287 S CA -0.629 57.702 58.200 0.219 0.000 0.852 287 S CB 2.365 65.713 63.200 0.248 0.000 1.119 287 S HN 0.093 nan 8.310 nan 0.000 0.465 288 I N 1.328 122.015 120.570 0.194 0.000 2.569 288 I HA 0.698 4.867 4.170 -0.001 0.000 0.290 288 I C -0.305 175.732 176.117 -0.132 0.000 1.088 288 I CA -0.994 60.343 61.300 0.061 0.000 1.047 288 I CB 2.103 40.130 38.000 0.045 0.000 1.237 288 I HN 0.964 nan 8.210 nan 0.000 0.421 289 A N 6.228 128.788 122.820 -0.433 0.000 2.330 289 A HA 0.938 5.257 4.320 -0.001 0.000 0.327 289 A C -0.606 176.832 177.584 -0.244 0.000 1.155 289 A CA -0.589 51.159 52.037 -0.482 0.000 0.803 289 A CB 1.615 19.976 19.000 -1.065 0.000 1.208 289 A HN 0.815 nan 8.150 nan 0.000 0.477 290 R N 2.186 122.577 120.500 -0.183 0.000 2.561 290 R HA 0.396 4.735 4.340 -0.001 0.000 0.266 290 R C -1.544 174.655 176.300 -0.168 0.000 1.091 290 R CA -0.621 55.384 56.100 -0.158 0.000 0.927 290 R CB 1.254 31.410 30.300 -0.240 0.000 1.240 290 R HN 0.820 nan 8.270 nan 0.000 0.449 291 I N 3.908 124.361 120.570 -0.195 0.000 2.648 291 I HA -0.016 4.153 4.170 -0.001 0.000 0.284 291 I C 0.321 176.331 176.117 -0.179 0.000 1.153 291 I CA 0.579 61.756 61.300 -0.206 0.000 1.426 291 I CB 0.639 38.437 38.000 -0.337 0.000 1.381 291 I HN 0.796 nan 8.210 nan 0.000 0.571 292 D N 3.690 124.016 120.400 -0.124 0.000 2.500 292 D HA 0.013 4.652 4.640 -0.001 0.000 0.217 292 D C 0.055 176.310 176.300 -0.074 0.000 1.159 292 D CA -0.056 53.878 54.000 -0.109 0.000 0.828 292 D CB 0.111 40.859 40.800 -0.086 0.000 1.039 292 D HN 0.626 nan 8.370 nan 0.000 0.512 293 D N 0.270 120.637 120.400 -0.054 0.000 2.740 293 D HA 0.315 4.954 4.640 -0.001 0.000 0.301 293 D C 0.137 176.445 176.300 0.013 0.000 1.408 293 D CA -0.696 53.299 54.000 -0.008 0.000 0.808 293 D CB -0.176 40.643 40.800 0.031 0.000 1.128 293 D HN 0.196 nan 8.370 nan 0.000 0.465 294 A N 1.277 124.057 122.820 -0.068 0.000 2.531 294 A HA 0.432 4.751 4.320 -0.001 0.000 0.236 294 A C 0.552 178.161 177.584 0.041 0.000 1.062 294 A CA 0.096 52.084 52.037 -0.080 0.000 0.760 294 A CB 0.265 19.077 19.000 -0.315 0.000 0.995 294 A HN 0.497 nan 8.150 nan 0.000 0.501 295 K N 1.456 121.979 120.400 0.205 0.000 2.522 295 K HA 0.523 4.842 4.320 -0.001 0.000 0.275 295 K C -1.109 175.687 176.600 0.327 0.000 1.006 295 K CA -0.849 55.559 56.287 0.201 0.000 0.890 295 K CB 1.300 33.892 32.500 0.153 0.000 1.475 295 K HN 0.565 nan 8.250 nan 0.000 0.441 296 E N 0.967 121.334 120.200 0.278 0.000 2.324 296 E HA 0.129 4.478 4.350 -0.001 0.000 0.271 296 E C -0.822 175.847 176.600 0.114 0.000 1.028 296 E CA 0.113 56.662 56.400 0.248 0.000 0.890 296 E CB 1.349 31.130 29.700 0.135 0.000 1.004 296 E HN 0.518 nan 8.360 nan 0.000 0.431 297 T N 1.419 116.006 114.554 0.054 0.000 3.012 297 T HA 0.092 4.442 4.350 -0.001 0.000 0.330 297 T C -0.986 173.640 174.700 -0.123 0.000 1.321 297 T CA -0.868 61.205 62.100 -0.046 0.000 1.067 297 T CB 1.042 69.854 68.868 -0.092 0.000 1.235 297 T HN 0.493 nan 8.240 nan 0.000 0.479 298 D N 1.539 121.861 120.400 -0.130 0.000 2.388 298 D HA 0.219 4.858 4.640 -0.001 0.000 0.221 298 D C 0.104 176.272 176.300 -0.221 0.000 1.133 298 D CA -0.118 53.771 54.000 -0.184 0.000 0.831 298 D CB 0.477 41.197 40.800 -0.133 0.000 0.962 298 D HN 0.328 nan 8.370 nan 0.000 0.502 299 E N -0.342 119.744 120.200 -0.191 0.000 2.212 299 E HA 0.316 4.665 4.350 -0.001 0.000 0.268 299 E C -1.024 175.488 176.600 -0.148 0.000 0.902 299 E CA -0.904 55.408 56.400 -0.146 0.000 0.779 299 E CB 1.035 30.715 29.700 -0.033 0.000 1.172 299 E HN 0.292 nan 8.360 nan 0.000 0.409 300 W N 1.640 122.935 121.300 -0.010 0.000 2.397 300 W HA 0.214 4.873 4.660 -0.001 0.000 0.327 300 W C 0.507 177.112 176.519 0.143 0.000 1.421 300 W CA 0.180 57.552 57.345 0.045 0.000 1.288 300 W CB 0.444 29.906 29.460 0.003 0.000 1.312 300 W HN 0.350 nan 8.180 nan 0.000 0.559 301 T N 4.270 119.022 114.554 0.331 0.000 2.807 301 T HA 0.144 4.493 4.350 -0.001 0.000 0.279 301 T C -1.092 173.826 174.700 0.363 0.000 0.993 301 T CA -0.586 61.642 62.100 0.213 0.000 0.970 301 T CB 0.759 69.503 68.868 -0.206 0.000 0.950 301 T HN 0.124 nan 8.240 nan 0.000 0.441 302 Y N 4.568 124.917 120.300 0.082 0.000 2.359 302 Y HA 0.518 5.067 4.550 -0.002 0.000 0.330 302 Y C -0.633 175.276 175.900 0.014 0.000 1.143 302 Y CA -1.606 56.282 58.100 -0.353 0.000 1.318 302 Y CB 0.213 38.465 38.460 -0.346 0.000 1.234 302 Y HN 0.597 nan 8.280 nan 0.000 0.522 303 F N 3.303 122.902 119.950 -0.585 0.000 2.563 303 F HA 0.689 5.215 4.527 -0.002 0.000 0.316 303 F C -1.225 174.103 175.800 -0.786 0.000 1.076 303 F CA -1.468 56.263 58.000 -0.449 0.000 0.921 303 F CB 1.741 40.660 39.000 -0.136 0.000 1.209 303 F HN 0.370 nan 8.300 nan 0.000 0.462 304 K N 4.850 125.092 120.400 -0.263 0.000 2.740 304 K HA 0.457 4.776 4.320 -0.001 0.000 0.246 304 K C -2.208 174.475 176.600 0.140 0.000 1.021 304 K CA -0.412 55.771 56.287 -0.174 0.000 1.021 304 K CB 0.973 33.312 32.500 -0.268 0.000 1.233 304 K HN 0.915 nan 8.250 nan 0.000 0.497 305 L N 5.949 127.314 121.223 0.236 0.000 2.265 305 L HA 0.471 4.810 4.340 -0.001 0.000 0.289 305 L C -2.064 174.919 176.870 0.189 0.000 1.033 305 L CA -2.164 52.778 54.840 0.171 0.000 0.814 305 L CB 1.010 43.107 42.059 0.064 0.000 1.203 305 L HN 0.423 nan 8.230 nan 0.000 0.423 306 P HA 0.091 nan 4.420 nan 0.000 0.275 306 P C -0.707 176.563 177.300 -0.049 0.000 1.227 306 P CA -0.197 62.849 63.100 -0.090 0.000 0.781 306 P CB 0.538 32.172 31.700 -0.110 0.000 0.906 307 F N 2.355 122.202 119.950 -0.171 0.000 2.504 307 F HA 0.144 4.670 4.527 -0.002 0.000 0.369 307 F C 1.797 177.580 175.800 -0.028 0.000 1.082 307 F CA 0.573 58.554 58.000 -0.032 0.000 1.216 307 F CB 0.073 39.037 39.000 -0.059 0.000 1.108 307 F HN 0.306 nan 8.300 nan 0.000 0.554 311 S N 0.377 116.121 115.700 0.073 0.000 2.552 311 S HA 0.350 4.819 4.470 -0.001 0.000 0.289 311 S C 1.158 175.797 174.600 0.065 0.000 1.304 311 S CA 1.300 59.538 58.200 0.062 0.000 1.063 311 S CB 0.388 63.614 63.200 0.045 0.000 0.848 311 S HN 1.285 nan 8.310 nan 0.000 0.499 312 G N 3.508 112.347 108.800 0.065 0.000 2.166 312 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.260 312 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.260 312 G C -0.005 174.950 174.900 0.092 0.000 0.986 312 G CA 0.519 45.657 45.100 0.063 0.000 0.683 312 G HN 0.620 nan 8.290 nan 0.000 0.527 313 K N -1.129 119.342 120.400 0.119 0.000 2.221 313 K HA 0.840 5.159 4.320 -0.001 0.000 0.243 313 K C -0.983 175.759 176.600 0.237 0.000 0.968 313 K CA -1.144 55.236 56.287 0.154 0.000 0.846 313 K CB 1.770 34.349 32.500 0.131 0.000 1.141 313 K HN 0.216 nan 8.250 nan 0.000 0.434 314 Y N -0.107 120.226 120.300 0.055 0.000 2.552 314 Y HA 0.400 4.950 4.550 -0.001 0.000 0.337 314 Y C -1.043 174.870 175.900 0.021 0.000 1.094 314 Y CA -0.925 57.193 58.100 0.030 0.000 1.028 314 Y CB 1.184 39.665 38.460 0.034 0.000 1.321 314 Y HN 0.472 nan 8.280 nan 0.000 0.456 315 I N 4.420 124.628 120.570 -0.603 0.000 2.291 315 I HA 0.156 4.326 4.170 -0.001 0.000 0.292 315 I C -0.499 175.408 176.117 -0.351 0.000 1.064 315 I CA -0.126 60.843 61.300 -0.552 0.000 1.269 315 I CB 0.509 38.113 38.000 -0.660 0.000 1.418 315 I HN 0.533 nan 8.210 nan 0.000 0.485 316 D N 5.512 125.959 120.400 0.078 0.000 2.308 316 D HA 0.280 4.919 4.640 -0.001 0.000 0.251 316 D C 1.194 177.562 176.300 0.114 0.000 1.127 316 D CA -0.027 54.074 54.000 0.169 0.000 0.876 316 D CB 1.333 42.270 40.800 0.229 0.000 1.176 316 D HN 0.499 nan 8.370 nan 0.000 0.446 317 K N 1.868 122.307 120.400 0.065 0.000 2.009 317 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 317 K C 2.020 178.638 176.600 0.030 0.000 1.049 317 K CA 2.050 58.352 56.287 0.025 0.000 0.929 317 K CB -1.097 31.419 32.500 0.028 0.000 0.714 317 K HN 0.531 nan 8.250 nan 0.000 0.440 318 E N 0.417 120.642 120.200 0.041 0.000 2.106 318 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 318 E C 2.287 178.895 176.600 0.014 0.000 0.984 318 E CA 1.344 57.755 56.400 0.019 0.000 0.806 318 E CB -0.251 29.459 29.700 0.017 0.000 0.750 318 E HN 0.751 nan 8.360 nan 0.000 0.458 319 K N -0.153 120.274 120.400 0.045 0.000 2.057 319 K HA -0.074 4.245 4.320 -0.001 0.000 0.207 319 K C 2.278 178.901 176.600 0.040 0.000 1.049 319 K CA 1.164 57.445 56.287 -0.010 0.000 0.931 319 K CB -0.334 32.120 32.500 -0.077 0.000 0.714 319 K HN 0.093 nan 8.250 nan 0.000 0.440 320 L N 1.439 122.770 121.223 0.181 0.000 1.994 320 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 320 L C 2.443 179.286 176.870 -0.045 0.000 1.071 320 L CA 2.262 57.182 54.840 0.133 0.000 0.745 320 L CB -0.998 41.062 42.059 0.002 0.000 0.892 320 L HN 0.335 nan 8.230 nan 0.000 0.431 321 T N -3.038 111.478 114.554 -0.063 0.000 2.867 321 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 321 T C 1.762 176.408 174.700 -0.090 0.000 1.057 321 T CA 0.860 62.900 62.100 -0.100 0.000 1.136 321 T CB -0.821 68.004 68.868 -0.071 0.000 0.874 321 T HN 0.351 nan 8.240 nan 0.000 0.466 322 A N 1.049 123.829 122.820 -0.067 0.000 2.206 322 A HA 0.524 4.843 4.320 -0.001 0.000 0.211 322 A C 2.033 179.565 177.584 -0.087 0.000 1.158 322 A CA 0.712 52.707 52.037 -0.071 0.000 0.761 322 A CB -1.176 17.786 19.000 -0.064 0.000 0.801 322 A HN 1.466 nan 8.150 nan 0.000 0.473 323 G N -0.665 108.077 108.800 -0.096 0.000 2.149 323 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.235 323 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.235 323 G C 0.594 175.418 174.900 -0.127 0.000 1.018 323 G CA 0.441 45.479 45.100 -0.104 0.000 0.728 323 G HN 0.325 nan 8.290 nan 0.000 0.508 324 K N -0.664 119.625 120.400 -0.185 0.000 2.487 324 K HA 0.197 4.516 4.320 -0.001 0.000 0.192 324 K C 0.117 176.419 176.600 -0.498 0.000 1.027 324 K CA 0.324 56.414 56.287 -0.328 0.000 1.054 324 K CB 0.067 32.317 32.500 -0.417 0.000 0.824 324 K HN 0.591 nan 8.250 nan 0.000 0.510 325 Y N 0.160 120.377 120.300 -0.138 0.000 2.429 325 Y HA 0.327 4.876 4.550 -0.002 0.000 0.342 325 Y C 0.288 176.040 175.900 -0.246 0.000 1.004 325 Y CA -1.257 56.731 58.100 -0.187 0.000 1.075 325 Y CB 1.345 39.727 38.460 -0.128 0.000 1.214 325 Y HN -0.161 nan 8.280 nan 0.000 0.455 326 N N 0.582 119.085 118.700 -0.329 0.000 2.384 326 N HA 0.691 5.430 4.740 -0.001 0.000 0.301 326 N C -1.459 173.863 175.510 -0.313 0.000 1.133 326 N CA -0.636 52.174 53.050 -0.401 0.000 0.853 326 N CB 2.189 40.231 38.487 -0.741 0.000 1.241 326 N HN 0.291 nan 8.380 nan 0.000 0.502 327 V N 0.339 120.176 119.914 -0.128 0.000 2.680 327 V HA 0.862 4.981 4.120 -0.001 0.000 0.309 327 V C -0.472 175.611 176.094 -0.017 0.000 1.052 327 V CA -0.814 61.442 62.300 -0.073 0.000 0.908 327 V CB 1.614 33.289 31.823 -0.246 0.000 1.001 327 V HN 0.816 nan 8.190 nan 0.000 0.431 328 A N 5.132 127.993 122.820 0.067 0.000 2.374 328 A HA 0.942 5.261 4.320 -0.001 0.000 0.317 328 A C -1.055 176.493 177.584 -0.060 0.000 1.094 328 A CA -0.574 51.485 52.037 0.036 0.000 0.765 328 A CB 1.189 20.253 19.000 0.106 0.000 1.268 328 A HN 0.728 nan 8.150 nan 0.000 0.438 329 I N 1.547 122.050 120.570 -0.111 0.000 2.465 329 I HA 0.544 4.713 4.170 -0.001 0.000 0.291 329 I C -0.996 174.895 176.117 -0.377 0.000 1.014 329 I CA -0.848 60.313 61.300 -0.232 0.000 1.093 329 I CB 2.201 40.171 38.000 -0.050 0.000 1.267 329 I HN 0.331 nan 8.210 nan 0.000 0.431 330 V N 6.127 125.530 119.914 -0.851 0.000 2.686 330 V HA 0.489 4.608 4.120 -0.001 0.000 0.306 330 V C -0.981 174.503 176.094 -1.017 0.000 1.065 330 V CA -0.662 61.097 62.300 -0.902 0.000 0.894 330 V CB 1.834 32.744 31.823 -1.522 0.000 1.004 330 V HN 0.380 nan 8.190 nan 0.000 0.424 331 F N 1.735 121.554 119.950 -0.217 0.000 2.495 331 F HA 0.804 5.330 4.527 -0.001 0.000 0.327 331 F C 0.318 176.052 175.800 -0.110 0.000 1.103 331 F CA -0.580 57.302 58.000 -0.197 0.000 0.949 331 F CB 2.329 41.198 39.000 -0.218 0.000 1.142 331 F HN 0.449 nan 8.300 nan 0.000 0.457 332 T N -0.309 114.294 114.554 0.081 0.000 2.956 332 T HA 0.301 4.650 4.350 -0.001 0.000 0.312 332 T C 0.536 175.260 174.700 0.040 0.000 1.151 332 T CA -0.215 61.927 62.100 0.071 0.000 1.024 332 T CB 1.309 70.230 68.868 0.087 0.000 1.140 332 T HN 0.685 nan 8.240 nan 0.000 0.473 333 S N 2.205 117.946 115.700 0.067 0.000 2.522 333 S HA 0.197 4.667 4.470 -0.001 0.000 0.227 333 S C 0.580 175.280 174.600 0.166 0.000 0.986 333 S CA -0.043 58.243 58.200 0.145 0.000 0.929 333 S CB 0.073 63.346 63.200 0.120 0.000 0.769 333 S HN 0.493 nan 8.310 nan 0.000 0.529 334 S N 0.727 116.479 115.700 0.087 0.000 2.775 334 S HA 0.427 4.896 4.470 -0.001 0.000 0.277 334 S C 0.257 174.890 174.600 0.055 0.000 1.156 334 S CA -0.726 57.523 58.200 0.081 0.000 1.081 334 S CB 1.562 64.789 63.200 0.046 0.000 1.054 334 S HN 0.354 nan 8.310 nan 0.000 0.482 335 L N 3.411 124.661 121.223 0.045 0.000 2.043 335 L HA -0.067 4.272 4.340 -0.001 0.000 0.212 335 L C 1.357 178.259 176.870 0.054 0.000 1.075 335 L CA 1.882 56.740 54.840 0.029 0.000 0.752 335 L CB 0.075 42.127 42.059 -0.011 0.000 0.891 335 L HN 0.677 nan 8.230 nan 0.000 0.432 336 E N -1.333 118.911 120.200 0.073 0.000 2.496 336 E HA 0.104 4.453 4.350 -0.001 0.000 0.200 336 E C 1.610 178.226 176.600 0.026 0.000 1.016 336 E CA 0.385 56.828 56.400 0.072 0.000 0.962 336 E CB 0.389 30.147 29.700 0.096 0.000 1.071 336 E HN 0.580 nan 8.360 nan 0.000 0.457 337 G N 2.201 110.998 108.800 -0.006 0.000 2.448 337 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 337 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 337 G C 1.309 176.056 174.900 -0.255 0.000 1.127 337 G CA 1.033 46.083 45.100 -0.083 0.000 0.766 337 G HN 0.330 nan 8.290 nan 0.000 0.552 338 D N 0.088 120.371 120.400 -0.195 0.000 2.310 338 D HA -0.081 4.558 4.640 -0.001 0.000 0.212 338 D C 1.164 176.992 176.300 -0.788 0.000 0.965 338 D CA 0.754 54.536 54.000 -0.364 0.000 0.879 338 D CB -0.624 40.104 40.800 -0.120 0.000 0.921 338 D HN 0.403 nan 8.370 nan 0.000 0.510 339 H N -1.345 117.407 119.070 -0.529 0.000 2.487 339 H HA 0.262 4.817 4.556 -0.001 0.000 0.290 339 H C -0.329 174.764 175.328 -0.391 0.000 1.081 339 H CA -0.471 55.308 56.048 -0.448 0.000 1.116 339 H CB -0.549 29.144 29.762 -0.116 0.000 1.560 339 H HN -0.098 nan 8.280 nan 0.000 0.548 340 F N -0.962 119.037 119.950 0.082 0.000 3.074 340 F HA -0.281 4.245 4.527 -0.002 0.000 0.289 340 F C -0.609 175.186 175.800 -0.009 0.000 0.863 340 F CA 0.002 58.019 58.000 0.028 0.000 1.121 340 F CB -2.391 36.623 39.000 0.023 0.000 1.169 340 F HN 0.257 nan 8.300 nan 0.000 0.570 341 N N 1.067 119.770 118.700 0.005 0.000 2.446 341 N HA 0.774 5.513 4.740 -0.001 0.000 0.265 341 N C 0.429 175.736 175.510 -0.338 0.000 0.975 341 N CA 0.279 53.279 53.050 -0.083 0.000 0.928 341 N CB 2.030 40.603 38.487 0.143 0.000 1.160 341 N HN 0.551 nan 8.380 nan 0.000 0.495 342 G N -0.357 107.883 108.800 -0.932 0.000 2.313 342 G HA2 0.559 4.518 3.960 -0.001 0.000 0.296 342 G HA3 0.559 4.518 3.960 -0.001 0.000 0.296 342 G C -1.998 172.465 174.900 -0.728 0.000 1.356 342 G CA -0.592 44.032 45.100 -0.793 0.000 0.833 342 G HN 0.564 nan 8.290 nan 0.000 0.552 343 A N -0.119 122.522 122.820 -0.300 0.000 2.318 343 A HA 0.779 5.099 4.320 -0.001 0.000 0.317 343 A C 0.146 177.695 177.584 -0.059 0.000 1.159 343 A CA -0.605 51.354 52.037 -0.130 0.000 0.799 343 A CB 0.569 19.581 19.000 0.020 0.000 1.194 343 A HN 0.845 nan 8.150 nan 0.000 0.479 344 I N 1.973 122.517 120.570 -0.044 0.000 2.710 344 I HA 0.258 4.427 4.170 -0.001 0.000 0.286 344 I C 1.518 177.623 176.117 -0.019 0.000 1.181 344 I CA 1.936 63.225 61.300 -0.019 0.000 1.430 344 I CB 0.580 38.577 38.000 -0.005 0.000 1.367 344 I HN 1.103 nan 8.210 nan 0.000 0.577 345 G N 3.523 112.311 108.800 -0.021 0.000 2.213 345 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.236 345 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.236 345 G C 0.433 175.292 174.900 -0.068 0.000 0.991 345 G CA -0.014 45.064 45.100 -0.036 0.000 0.629 345 G HN 0.568 nan 8.290 nan 0.000 0.517 346 S N 1.430 117.096 115.700 -0.056 0.000 2.544 346 S HA 0.463 4.932 4.470 -0.001 0.000 0.290 346 S C 0.318 174.858 174.600 -0.099 0.000 1.276 346 S CA 1.090 59.230 58.200 -0.100 0.000 1.075 346 S CB 0.884 64.118 63.200 0.056 0.000 0.849 346 S HN 0.520 nan 8.310 nan 0.000 0.494 347 T N 4.282 118.689 114.554 -0.245 0.000 2.890 347 T HA 0.412 4.761 4.350 -0.001 0.000 0.295 347 T C -0.934 173.713 174.700 -0.089 0.000 0.993 347 T CA -0.495 61.508 62.100 -0.162 0.000 0.979 347 T CB 0.907 69.654 68.868 -0.202 0.000 0.967 347 T HN 0.367 nan 8.240 nan 0.000 0.441 348 L N 5.197 126.449 121.223 0.048 0.000 2.305 348 L HA 0.633 4.972 4.340 -0.001 0.000 0.284 348 L C -1.246 175.589 176.870 -0.058 0.000 1.013 348 L CA -0.595 54.333 54.840 0.146 0.000 0.819 348 L CB 0.638 42.792 42.059 0.158 0.000 1.227 348 L HN 0.585 nan 8.230 nan 0.000 0.417 349 L N 6.025 127.227 121.223 -0.035 0.000 2.309 349 L HA 0.573 4.913 4.340 -0.001 0.000 0.282 349 L C -0.600 176.346 176.870 0.127 0.000 1.036 349 L CA -0.583 54.231 54.840 -0.043 0.000 0.806 349 L CB 1.591 43.598 42.059 -0.087 0.000 1.220 349 L HN 0.458 nan 8.230 nan 0.000 0.429 350 I N 2.232 122.775 120.570 -0.044 0.000 2.582 350 I HA 0.505 4.675 4.170 -0.001 0.000 0.292 350 I C -0.947 175.061 176.117 -0.181 0.000 1.066 350 I CA -0.187 61.032 61.300 -0.134 0.000 1.053 350 I CB 2.024 39.535 38.000 -0.815 0.000 1.241 350 I HN 0.562 nan 8.210 nan 0.000 0.421 351 D N 3.633 124.056 120.400 0.038 0.000 2.609 351 D HA 0.302 4.941 4.640 -0.001 0.000 0.239 351 D C -0.823 175.570 176.300 0.155 0.000 1.229 351 D CA -0.046 53.960 54.000 0.011 0.000 0.808 351 D CB 1.936 42.523 40.800 -0.356 0.000 1.448 351 D HN 0.552 nan 8.370 nan 0.000 0.433 352 E N -0.137 120.177 120.200 0.191 0.000 2.230 352 E HA -0.135 4.214 4.350 -0.001 0.000 0.206 352 E C -0.654 176.085 176.600 0.232 0.000 1.309 352 E CA 0.204 56.703 56.400 0.164 0.000 0.697 352 E CB -1.002 28.756 29.700 0.096 0.000 1.146 352 E HN 0.105 nan 8.360 nan 0.000 0.363 353 V N 0.751 120.866 119.914 0.335 0.000 2.617 353 V HA 0.436 4.555 4.120 -0.001 0.000 0.298 353 V C 0.387 176.628 176.094 0.244 0.000 1.048 353 V CA -0.226 62.306 62.300 0.386 0.000 0.964 353 V CB 1.837 34.125 31.823 0.775 0.000 1.004 353 V HN 0.325 nan 8.190 nan 0.000 0.466 354 E N 2.229 122.542 120.200 0.189 0.000 2.275 354 E HA 0.446 4.795 4.350 -0.001 0.000 0.270 354 E C -1.730 174.979 176.600 0.181 0.000 0.882 354 E CA -0.894 55.538 56.400 0.055 0.000 0.758 354 E CB 2.022 31.736 29.700 0.023 0.000 1.195 354 E HN 0.546 nan 8.360 nan 0.000 0.419 355 L N 6.423 127.735 121.223 0.149 0.000 2.295 355 L HA 0.417 4.756 4.340 -0.001 0.000 0.288 355 L C -1.117 175.886 176.870 0.220 0.000 1.079 355 L CA 0.099 55.083 54.840 0.241 0.000 0.830 355 L CB 0.250 42.435 42.059 0.210 0.000 1.200 355 L HN 0.507 nan 8.230 nan 0.000 0.438 356 I N 6.488 127.193 120.570 0.225 0.000 2.365 356 I HA 0.311 4.480 4.170 -0.001 0.000 0.291 356 I C -0.569 175.667 176.117 0.199 0.000 1.004 356 I CA -0.585 60.795 61.300 0.134 0.000 1.311 356 I CB 0.672 38.773 38.000 0.168 0.000 1.401 356 I HN 0.599 nan 8.210 nan 0.000 0.491 357 Y N 3.686 124.047 120.300 0.102 0.000 2.605 357 Y HA 0.644 5.193 4.550 -0.002 0.000 0.343 357 Y C -0.238 175.675 175.900 0.023 0.000 1.036 357 Y CA -1.680 56.466 58.100 0.076 0.000 1.065 357 Y CB 0.658 39.223 38.460 0.175 0.000 1.288 357 Y HN 0.424 nan 8.280 nan 0.000 0.481 358 R N 1.822 122.446 120.500 0.206 0.000 2.491 358 R HA 0.324 4.663 4.340 -0.001 0.000 0.283 358 R C -0.428 175.936 176.300 0.107 0.000 1.072 358 R CA 0.062 56.221 56.100 0.098 0.000 1.048 358 R CB 0.471 30.815 30.300 0.074 0.000 0.983 358 R HN 0.959 nan 8.270 nan 0.000 0.450 359 S N 2.638 118.349 115.700 0.018 0.000 2.549 359 S HA 0.127 4.596 4.470 -0.001 0.000 0.279 359 S C -0.163 174.466 174.600 0.048 0.000 1.321 359 S CA -0.666 57.544 58.200 0.017 0.000 1.054 359 S CB 1.465 64.651 63.200 -0.023 0.000 0.899 359 S HN 0.695 nan 8.310 nan 0.000 0.497 360 E N 0.000 120.239 120.200 0.065 0.000 2.725 360 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 360 E CA 0.000 56.436 56.400 0.060 0.000 0.976 360 E CB 0.000 29.754 29.700 0.089 0.000 0.812 360 E HN 0.000 nan 8.360 nan 0.000 0.440