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 1xyg_1_A DATA FIRST_RESID 15 DATA SEQUENCE KDIRIGLLGA SGYTGAEIVR LLANHPHFQV TLMTADRKAG QSMESVFPHL DATA SEQUENCE RAQKLPTLVS VKDADFSTVD AVFCCLPHGT TQEIIKELPT ALKIVDLSAD DATA SEQUENCE FRLRNIAEYE EWYGQPHKAV ELQKEVVYGL TEILREDIKK ARLVANPGCY DATA SEQUENCE PTTIQLPLVP LLKANLIKHE NIIIDAKSGV SGAGRGAKEA NLYSEIAEGI DATA SEQUENCE SSYGVTRHRH VPEIEQGLSD VAQSKVTVSF TPHLMPMIRG MQSTIYVEMA DATA SEQUENCE PGVRTEDLHQ QLKTSYEDEE FVKVLDEGVV PRTHNVRGSN YCHMSVFPDR DATA SEQUENCE IPGRAIIISV IDNLVKGASG QALQNLNIML GYPETTGLLH QPLFP 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.691 176.600 0.152 0.000 0.988 15 K CA 0.000 56.364 56.287 0.128 0.000 0.838 15 K CB 0.000 32.580 32.500 0.133 0.000 1.064 16 D N 0.440 120.974 120.400 0.223 0.000 2.117 16 D HA -0.085 4.561 4.640 0.008 0.000 0.197 16 D C 0.620 177.030 176.300 0.182 0.000 0.987 16 D CA 1.475 55.606 54.000 0.219 0.000 0.829 16 D CB 0.218 41.203 40.800 0.308 0.000 0.961 16 D HN 0.211 nan 8.370 nan 0.000 0.460 17 I N 1.215 121.907 120.570 0.204 0.000 2.377 17 I HA 0.226 4.401 4.170 0.008 0.000 0.293 17 I C 0.331 176.452 176.117 0.007 0.000 0.987 17 I CA -0.502 60.844 61.300 0.076 0.000 1.185 17 I CB 1.563 39.544 38.000 -0.031 0.000 1.341 17 I HN -0.310 nan 8.210 nan 0.000 0.455 18 R N 5.930 126.408 120.500 -0.037 0.000 2.207 18 R HA 0.536 4.881 4.340 0.008 0.000 0.334 18 R C -0.597 175.652 176.300 -0.085 0.000 1.013 18 R CA -0.677 55.402 56.100 -0.034 0.000 0.858 18 R CB 1.383 31.674 30.300 -0.014 0.000 1.094 18 R HN 0.380 nan 8.270 nan 0.000 0.457 19 I N 2.037 122.567 120.570 -0.067 0.000 2.385 19 I HA 0.312 4.487 4.170 0.008 0.000 0.294 19 I C 0.917 177.040 176.117 0.010 0.000 0.988 19 I CA -0.408 60.849 61.300 -0.072 0.000 1.265 19 I CB 1.515 39.506 38.000 -0.014 0.000 1.388 19 I HN 0.663 nan 8.210 nan 0.000 0.480 20 G N 5.994 114.809 108.800 0.026 0.000 2.416 20 G HA2 0.561 4.526 3.960 0.008 0.000 0.324 20 G HA3 0.561 4.526 3.960 0.008 0.000 0.324 20 G C -1.416 173.578 174.900 0.157 0.000 1.194 20 G CA -0.337 44.828 45.100 0.108 0.000 0.922 20 G HN 0.411 nan 8.290 nan 0.000 0.467 21 L N 3.069 124.391 121.223 0.166 0.000 2.316 21 L HA 0.589 4.934 4.340 0.008 0.000 0.280 21 L C -1.041 175.931 176.870 0.170 0.000 1.006 21 L CA -0.871 54.078 54.840 0.181 0.000 0.836 21 L CB 1.395 43.539 42.059 0.141 0.000 1.221 21 L HN 0.292 nan 8.230 nan 0.000 0.418 22 L N 6.149 127.478 121.223 0.176 0.000 2.261 22 L HA 0.677 5.022 4.340 0.008 0.000 0.289 22 L C 0.841 177.780 176.870 0.115 0.000 1.059 22 L CA 0.254 55.191 54.840 0.163 0.000 0.816 22 L CB 0.966 43.109 42.059 0.140 0.000 1.191 22 L HN 0.827 nan 8.230 nan 0.000 0.431 23 G N 2.825 111.684 108.800 0.099 0.000 2.871 23 G HA2 -0.009 3.956 3.960 0.008 0.000 0.262 23 G HA3 -0.009 3.956 3.960 0.008 0.000 0.262 23 G C 0.495 175.444 174.900 0.082 0.000 1.126 23 G CA -0.066 45.079 45.100 0.074 0.000 1.130 23 G HN 0.911 nan 8.290 nan 0.000 0.549 24 A N 0.292 123.166 122.820 0.090 0.000 2.238 24 A HA 0.504 4.829 4.320 0.008 0.000 0.210 24 A C 2.335 180.029 177.584 0.184 0.000 1.179 24 A CA 1.658 53.764 52.037 0.116 0.000 0.827 24 A CB -0.142 18.920 19.000 0.104 0.000 0.856 24 A HN 1.876 nan 8.150 nan 0.000 0.488 25 S N -0.720 115.057 115.700 0.129 0.000 2.603 25 S HA 0.302 4.777 4.470 0.008 0.000 0.220 25 S C 1.045 175.748 174.600 0.173 0.000 0.967 25 S CA 0.308 58.575 58.200 0.113 0.000 0.920 25 S CB -0.296 62.886 63.200 -0.030 0.000 0.773 25 S HN 0.557 nan 8.310 nan 0.000 0.529 26 G N -0.352 108.554 108.800 0.176 0.000 2.531 26 G HA2 0.488 4.453 3.960 0.008 0.000 0.313 26 G HA3 0.488 4.453 3.960 0.008 0.000 0.313 26 G C 0.010 175.039 174.900 0.215 0.000 1.238 26 G CA -0.742 44.418 45.100 0.100 0.000 0.994 26 G HN 0.135 nan 8.290 nan 0.000 0.493 27 Y N -0.006 120.391 120.300 0.162 0.000 2.224 27 Y HA -0.143 4.412 4.550 0.009 0.000 0.289 27 Y C 3.307 179.165 175.900 -0.069 0.000 1.146 27 Y CA 1.748 59.855 58.100 0.013 0.000 1.182 27 Y CB -0.964 37.502 38.460 0.011 0.000 0.983 27 Y HN 0.556 nan 8.280 nan 0.000 0.524 28 T N -3.318 111.312 114.554 0.126 0.000 2.867 28 T HA -0.065 4.290 4.350 0.008 0.000 0.268 28 T C 2.354 177.040 174.700 -0.024 0.000 1.057 28 T CA 1.137 63.252 62.100 0.025 0.000 1.136 28 T CB -0.979 67.907 68.868 0.030 0.000 0.874 28 T HN 0.328 nan 8.240 nan 0.000 0.466 29 G N 1.336 110.149 108.800 0.021 0.000 2.404 29 G HA2 0.100 4.066 3.960 0.008 0.000 0.215 29 G HA3 0.100 4.066 3.960 0.008 0.000 0.215 29 G C 1.937 176.812 174.900 -0.041 0.000 1.174 29 G CA 0.733 45.842 45.100 0.014 0.000 0.780 29 G HN 0.713 nan 8.290 nan 0.000 0.537 30 A N 0.644 123.401 122.820 -0.104 0.000 1.908 30 A HA -0.037 4.288 4.320 0.008 0.000 0.218 30 A C 2.234 179.710 177.584 -0.180 0.000 1.181 30 A CA 1.953 53.818 52.037 -0.287 0.000 0.627 30 A CB -0.324 18.190 19.000 -0.810 0.000 0.818 30 A HN 0.283 nan 8.150 nan 0.000 0.445 31 E N -0.117 119.990 120.200 -0.155 0.000 2.077 31 E HA -0.147 4.208 4.350 0.008 0.000 0.193 31 E C 2.045 178.540 176.600 -0.176 0.000 0.989 31 E CA 0.814 57.118 56.400 -0.159 0.000 0.800 31 E CB -0.340 29.268 29.700 -0.153 0.000 0.746 31 E HN 0.549 nan 8.360 nan 0.000 0.452 32 I N 0.755 121.207 120.570 -0.197 0.000 2.163 32 I HA -0.225 3.950 4.170 0.008 0.000 0.243 32 I C 2.511 178.534 176.117 -0.157 0.000 1.085 32 I CA 0.868 62.006 61.300 -0.271 0.000 1.347 32 I CB -1.132 36.664 38.000 -0.340 0.000 1.044 32 I HN -0.050 nan 8.210 nan 0.000 0.408 33 V N 0.948 120.800 119.914 -0.102 0.000 2.343 33 V HA -0.274 3.851 4.120 0.008 0.000 0.247 33 V C 2.755 178.817 176.094 -0.052 0.000 1.051 33 V CA 1.985 64.251 62.300 -0.056 0.000 1.036 33 V CB -0.831 30.962 31.823 -0.050 0.000 0.654 33 V HN 0.413 nan 8.190 nan 0.000 0.451 34 R N -0.108 120.348 120.500 -0.074 0.000 2.073 34 R HA -0.127 4.218 4.340 0.008 0.000 0.234 34 R C 2.318 178.597 176.300 -0.036 0.000 1.134 34 R CA 1.658 57.726 56.100 -0.053 0.000 0.952 34 R CB -0.300 29.957 30.300 -0.071 0.000 0.850 34 R HN 0.444 nan 8.270 nan 0.000 0.433 35 L N 0.692 121.868 121.223 -0.078 0.000 2.046 35 L HA -0.182 4.163 4.340 0.008 0.000 0.208 35 L C 2.398 179.328 176.870 0.101 0.000 1.077 35 L CA 1.135 55.964 54.840 -0.019 0.000 0.747 35 L CB -0.326 41.683 42.059 -0.084 0.000 0.896 35 L HN 0.300 nan 8.230 nan 0.000 0.432 36 L N -0.681 120.579 121.223 0.061 0.000 2.291 36 L HA -0.107 4.238 4.340 0.008 0.000 0.214 36 L C 2.842 179.778 176.870 0.110 0.000 1.120 36 L CA 0.528 55.434 54.840 0.111 0.000 0.799 36 L CB -0.743 41.362 42.059 0.078 0.000 0.925 36 L HN 0.232 nan 8.230 nan 0.000 0.446 37 A N 0.795 123.659 122.820 0.074 0.000 1.903 37 A HA -0.232 4.093 4.320 0.008 0.000 0.219 37 A C 1.709 179.330 177.584 0.062 0.000 1.191 37 A CA 2.078 54.149 52.037 0.057 0.000 0.638 37 A CB -0.405 18.620 19.000 0.042 0.000 0.823 37 A HN 0.498 nan 8.150 nan 0.000 0.451 38 N N -1.000 117.748 118.700 0.079 0.000 2.234 38 N HA 0.036 4.781 4.740 0.008 0.000 0.227 38 N C -0.287 175.222 175.510 -0.002 0.000 1.151 38 N CA -0.106 52.961 53.050 0.028 0.000 0.865 38 N CB 0.056 38.547 38.487 0.006 0.000 1.066 38 N HN 0.584 nan 8.380 nan 0.000 0.515 39 H N 3.318 122.352 119.070 -0.059 0.000 2.819 39 H HA 0.112 4.673 4.556 0.008 0.000 0.303 39 H C -1.401 173.802 175.328 -0.209 0.000 1.058 39 H CA -1.099 54.867 56.048 -0.137 0.000 1.471 39 H CB 1.573 31.272 29.762 -0.106 0.000 1.480 39 H HN 0.027 nan 8.280 nan 0.000 0.517 40 P HA -0.133 nan 4.420 nan 0.000 0.222 40 P C 0.513 177.481 177.300 -0.553 0.000 1.147 40 P CA 1.349 64.166 63.100 -0.471 0.000 0.790 40 P CB 0.590 31.884 31.700 -0.676 0.000 0.780 41 H N -2.878 116.290 119.070 0.164 0.000 3.205 41 H HA 0.239 4.800 4.556 0.009 0.000 0.252 41 H C 0.409 175.848 175.328 0.185 0.000 1.015 41 H CA -0.235 55.868 56.048 0.092 0.000 1.192 41 H CB 0.088 29.785 29.762 -0.109 0.000 1.474 41 H HN 0.066 nan 8.280 nan 0.000 0.484 42 F N 2.133 122.040 119.950 -0.071 0.000 2.404 42 F HA 0.447 4.979 4.527 0.008 0.000 0.339 42 F C 0.546 176.277 175.800 -0.115 0.000 1.105 42 F CA -1.172 56.658 58.000 -0.282 0.000 1.087 42 F CB 1.434 40.031 39.000 -0.671 0.000 1.143 42 F HN -0.044 nan 8.300 nan 0.000 0.491 43 Q N 2.012 121.891 119.800 0.131 0.000 2.305 43 Q HA 0.525 4.870 4.340 0.008 0.000 0.271 43 Q C -1.865 174.167 176.000 0.053 0.000 1.046 43 Q CA -0.647 55.205 55.803 0.082 0.000 0.798 43 Q CB 2.487 31.268 28.738 0.072 0.000 1.286 43 Q HN 0.459 nan 8.270 nan 0.000 0.435 44 V N 3.935 123.881 119.914 0.053 0.000 2.439 44 V HA 0.116 4.241 4.120 0.008 0.000 0.271 44 V C 1.067 177.178 176.094 0.029 0.000 1.040 44 V CA 0.940 63.267 62.300 0.046 0.000 1.002 44 V CB 0.670 32.523 31.823 0.049 0.000 1.000 44 V HN 1.031 nan 8.190 nan 0.000 0.477 45 T N 1.805 116.370 114.554 0.019 0.000 2.975 45 T HA 0.376 4.731 4.350 0.008 0.000 0.257 45 T C -0.178 174.518 174.700 -0.007 0.000 1.003 45 T CA -0.098 62.005 62.100 0.006 0.000 0.932 45 T CB 0.346 69.214 68.868 -0.000 0.000 1.087 45 T HN 0.304 nan 8.240 nan 0.000 0.512 46 L N 1.334 122.557 121.223 0.000 0.000 2.505 46 L HA 0.758 5.103 4.340 0.008 0.000 0.266 46 L C -1.906 174.973 176.870 0.016 0.000 0.954 46 L CA -1.023 53.805 54.840 -0.020 0.000 0.852 46 L CB 2.137 44.158 42.059 -0.063 0.000 1.282 46 L HN 0.189 nan 8.230 nan 0.000 0.403 47 M N 3.637 123.242 119.600 0.008 0.000 2.326 47 M HA 0.486 4.971 4.480 0.008 0.000 0.292 47 M C -0.813 175.507 176.300 0.033 0.000 1.081 47 M CA -0.491 54.833 55.300 0.040 0.000 0.919 47 M CB 2.496 35.122 32.600 0.043 0.000 1.634 47 M HN 0.537 nan 8.290 nan 0.000 0.451 48 T N 2.048 116.641 114.554 0.064 0.000 2.859 48 T HA 0.857 5.212 4.350 0.008 0.000 0.281 48 T C -0.709 174.024 174.700 0.055 0.000 1.005 48 T CA -0.572 61.566 62.100 0.062 0.000 1.025 48 T CB 1.650 70.584 68.868 0.110 0.000 0.977 48 T HN 0.752 nan 8.240 nan 0.000 0.458 49 A N 1.873 124.715 122.820 0.035 0.000 2.587 49 A HA 0.679 5.004 4.320 0.008 0.000 0.293 49 A C 0.116 177.707 177.584 0.012 0.000 1.087 49 A CA -0.645 51.406 52.037 0.022 0.000 0.692 49 A CB 1.776 20.781 19.000 0.008 0.000 1.291 49 A HN 0.750 nan 8.150 nan 0.000 0.407 50 D N -0.186 120.216 120.400 0.002 0.000 2.435 50 D HA 0.051 4.696 4.640 0.008 0.000 0.257 50 D C 1.728 178.021 176.300 -0.011 0.000 1.290 50 D CA 1.022 55.022 54.000 -0.001 0.000 0.994 50 D CB 0.158 40.955 40.800 -0.004 0.000 1.014 50 D HN 0.497 nan 8.370 nan 0.000 0.378 51 R N -0.055 120.432 120.500 -0.022 0.000 2.115 51 R HA 0.049 4.394 4.340 0.008 0.000 0.230 51 R C 1.437 177.718 176.300 -0.032 0.000 1.111 51 R CA 0.851 56.935 56.100 -0.027 0.000 0.976 51 R CB -0.027 30.252 30.300 -0.034 0.000 0.870 51 R HN 0.151 nan 8.270 nan 0.000 0.445 52 K N 0.891 121.268 120.400 -0.038 0.000 2.520 52 K HA 0.231 4.556 4.320 0.008 0.000 0.205 52 K C -0.006 176.577 176.600 -0.029 0.000 1.035 52 K CA -0.331 55.929 56.287 -0.044 0.000 1.188 52 K CB 0.933 33.391 32.500 -0.070 0.000 0.894 52 K HN 0.087 nan 8.250 nan 0.000 0.497 53 A N 0.320 123.129 122.820 -0.019 0.000 2.483 53 A HA 0.419 4.745 4.320 0.008 0.000 0.238 53 A C 1.377 178.952 177.584 -0.016 0.000 1.070 53 A CA 0.757 52.787 52.037 -0.013 0.000 0.770 53 A CB -0.211 18.784 19.000 -0.008 0.000 1.008 53 A HN 0.541 nan 8.150 nan 0.000 0.497 54 G N 0.211 109.002 108.800 -0.014 0.000 2.225 54 G HA2 -0.234 3.731 3.960 0.008 0.000 0.254 54 G HA3 -0.234 3.731 3.960 0.008 0.000 0.254 54 G C 0.316 175.206 174.900 -0.016 0.000 0.988 54 G CA 0.694 45.785 45.100 -0.015 0.000 0.625 54 G HN 0.936 nan 8.290 nan 0.000 0.527 55 Q N 0.488 120.277 119.800 -0.018 0.000 2.260 55 Q HA 0.578 4.923 4.340 0.008 0.000 0.242 55 Q C 0.243 176.234 176.000 -0.014 0.000 0.932 55 Q CA 0.013 55.804 55.803 -0.021 0.000 0.891 55 Q CB 1.522 30.240 28.738 -0.033 0.000 1.222 55 Q HN 0.221 nan 8.270 nan 0.000 0.453 56 S N 1.063 116.755 115.700 -0.012 0.000 2.580 56 S HA 0.115 4.590 4.470 0.008 0.000 0.274 56 S C 0.832 175.431 174.600 -0.001 0.000 1.329 56 S CA -0.282 57.915 58.200 -0.005 0.000 1.036 56 S CB 0.564 63.761 63.200 -0.004 0.000 0.919 56 S HN 0.750 nan 8.310 nan 0.000 0.515 57 M N 3.039 122.648 119.600 0.015 0.000 2.557 57 M HA -0.016 4.469 4.480 0.008 0.000 0.259 57 M C 1.436 177.761 176.300 0.041 0.000 1.086 57 M CA 1.109 56.433 55.300 0.039 0.000 1.096 57 M CB -0.163 32.483 32.600 0.076 0.000 1.424 57 M HN 0.788 nan 8.290 nan 0.000 0.488 58 E N -0.795 119.417 120.200 0.020 0.000 2.268 58 E HA -0.120 4.235 4.350 0.008 0.000 0.195 58 E C 1.802 178.411 176.600 0.016 0.000 0.995 58 E CA 1.089 57.502 56.400 0.022 0.000 0.836 58 E CB 0.149 29.856 29.700 0.011 0.000 0.763 58 E HN 0.462 nan 8.360 nan 0.000 0.491 59 S N 0.022 115.719 115.700 -0.006 0.000 2.371 59 S HA -0.088 4.387 4.470 0.008 0.000 0.224 59 S C 2.126 176.683 174.600 -0.073 0.000 1.029 59 S CA 0.732 58.914 58.200 -0.030 0.000 0.978 59 S CB 0.086 63.265 63.200 -0.035 0.000 0.833 59 S HN 0.064 nan 8.310 nan 0.000 0.466 60 V N -0.213 119.633 119.914 -0.113 0.000 2.379 60 V HA 0.122 4.247 4.120 0.008 0.000 0.243 60 V C 0.148 175.970 176.094 -0.452 0.000 1.035 60 V CA 1.141 63.255 62.300 -0.309 0.000 1.035 60 V CB -0.370 31.249 31.823 -0.340 0.000 0.673 60 V HN 0.381 nan 8.190 nan 0.000 0.457 61 F N 1.135 121.119 119.950 0.057 0.000 2.660 61 F HA 0.423 4.955 4.527 0.008 0.000 0.352 61 F C -1.557 174.277 175.800 0.057 0.000 1.257 61 F CA -2.787 55.293 58.000 0.133 0.000 1.200 61 F CB 0.983 40.069 39.000 0.143 0.000 1.473 61 F HN 0.040 nan 8.300 nan 0.000 0.561 62 P HA -0.250 nan 4.420 nan 0.000 0.222 62 P C 1.457 178.837 177.300 0.132 0.000 1.142 62 P CA 1.658 64.837 63.100 0.131 0.000 0.788 62 P CB -0.244 31.520 31.700 0.106 0.000 0.767 63 H N -0.479 118.667 119.070 0.126 0.000 2.545 63 H HA 0.061 4.622 4.556 0.009 0.000 0.282 63 H C 1.339 176.700 175.328 0.055 0.000 1.020 63 H CA 0.388 56.482 56.048 0.076 0.000 1.243 63 H CB -0.910 28.890 29.762 0.064 0.000 1.377 63 H HN 0.205 nan 8.280 nan 0.000 0.581 64 L N 1.705 122.679 121.223 -0.416 0.000 2.653 64 L HA 0.131 4.476 4.340 0.008 0.000 0.231 64 L C 2.281 179.083 176.870 -0.113 0.000 1.153 64 L CA 0.025 54.666 54.840 -0.330 0.000 0.933 64 L CB 0.027 41.872 42.059 -0.356 0.000 1.175 64 L HN 0.209 nan 8.230 nan 0.000 0.473 65 R N 0.655 121.124 120.500 -0.052 0.000 2.241 65 R HA -0.077 4.268 4.340 0.008 0.000 0.224 65 R C 1.884 178.177 176.300 -0.012 0.000 1.101 65 R CA 1.325 57.415 56.100 -0.017 0.000 0.995 65 R CB -0.494 29.809 30.300 0.005 0.000 0.870 65 R HN 0.183 nan 8.270 nan 0.000 0.463 66 A N 0.399 123.210 122.820 -0.014 0.000 2.119 66 A HA 0.010 4.335 4.320 0.008 0.000 0.216 66 A C 0.661 178.241 177.584 -0.007 0.000 1.152 66 A CA 0.443 52.478 52.037 -0.004 0.000 0.708 66 A CB -0.091 18.910 19.000 0.003 0.000 0.805 66 A HN 0.484 nan 8.150 nan 0.000 0.460 67 Q N -0.378 119.412 119.800 -0.017 0.000 2.214 67 Q HA 0.416 4.761 4.340 0.008 0.000 0.251 67 Q C -1.116 174.879 176.000 -0.007 0.000 0.936 67 Q CA -0.665 55.131 55.803 -0.011 0.000 0.894 67 Q CB 0.934 29.660 28.738 -0.019 0.000 1.252 67 Q HN -0.021 nan 8.270 nan 0.000 0.448 68 K N 2.261 122.661 120.400 -0.000 0.000 2.300 68 K HA 0.386 4.711 4.320 0.008 0.000 0.264 68 K C -0.880 175.722 176.600 0.004 0.000 1.083 68 K CA 0.079 56.367 56.287 0.002 0.000 0.958 68 K CB 0.225 32.728 32.500 0.004 0.000 1.318 68 K HN 0.384 nan 8.250 nan 0.000 0.448 69 L N 2.824 124.048 121.223 0.002 0.000 2.331 69 L HA 0.638 4.983 4.340 0.008 0.000 0.268 69 L C -1.770 175.104 176.870 0.005 0.000 1.015 69 L CA -2.311 52.533 54.840 0.006 0.000 0.807 69 L CB 0.969 43.032 42.059 0.008 0.000 1.293 69 L HN 0.364 nan 8.230 nan 0.000 0.451 70 P HA 0.204 nan 4.420 nan 0.000 0.274 70 P C -0.865 176.436 177.300 0.000 0.000 1.256 70 P CA -0.451 62.649 63.100 -0.000 0.000 0.795 70 P CB 0.433 32.131 31.700 -0.004 0.000 1.038 71 T N 1.156 115.706 114.554 -0.006 0.000 2.897 71 T HA 0.268 4.623 4.350 0.008 0.000 0.294 71 T C 0.364 175.059 174.700 -0.007 0.000 1.004 71 T CA -0.362 61.734 62.100 -0.006 0.000 1.106 71 T CB -0.016 68.845 68.868 -0.011 0.000 0.949 71 T HN 0.160 nan 8.240 nan 0.000 0.520 72 L N 3.599 124.820 121.223 -0.003 0.000 2.416 72 L HA 0.427 4.772 4.340 0.008 0.000 0.272 72 L C 0.596 177.459 176.870 -0.011 0.000 1.161 72 L CA -0.347 54.492 54.840 -0.001 0.000 0.845 72 L CB 0.246 42.307 42.059 0.004 0.000 1.119 72 L HN 0.460 nan 8.230 nan 0.000 0.464 73 V N -0.209 119.697 119.914 -0.015 0.000 3.158 73 V HA 0.639 4.764 4.120 0.008 0.000 0.315 73 V C -0.095 175.993 176.094 -0.011 0.000 1.148 73 V CA -0.802 61.484 62.300 -0.023 0.000 1.042 73 V CB 1.885 33.679 31.823 -0.048 0.000 1.101 73 V HN 0.699 nan 8.190 nan 0.000 0.448 74 S N -0.218 115.475 115.700 -0.011 0.000 2.586 74 S HA 0.383 4.858 4.470 0.008 0.000 0.274 74 S C 0.935 175.546 174.600 0.017 0.000 1.281 74 S CA -0.024 58.179 58.200 0.006 0.000 1.035 74 S CB 1.314 64.517 63.200 0.004 0.000 0.962 74 S HN 0.906 nan 8.310 nan 0.000 0.512 75 V N 5.701 125.648 119.914 0.056 0.000 2.324 75 V HA -0.203 3.922 4.120 0.008 0.000 0.250 75 V C 2.355 178.509 176.094 0.100 0.000 1.060 75 V CA 2.048 64.418 62.300 0.116 0.000 1.042 75 V CB -0.734 31.169 31.823 0.132 0.000 0.650 75 V HN 0.853 nan 8.190 nan 0.000 0.450 76 K N -0.251 120.184 120.400 0.060 0.000 2.280 76 K HA -0.132 4.193 4.320 0.008 0.000 0.202 76 K C 1.188 177.799 176.600 0.018 0.000 1.047 76 K CA 1.301 57.616 56.287 0.047 0.000 0.942 76 K CB -0.129 32.390 32.500 0.031 0.000 0.739 76 K HN 0.494 nan 8.250 nan 0.000 0.457 77 D N -0.039 120.356 120.400 -0.010 0.000 2.395 77 D HA 0.090 4.735 4.640 0.008 0.000 0.213 77 D C -0.239 176.002 176.300 -0.099 0.000 1.110 77 D CA 0.091 54.067 54.000 -0.040 0.000 0.835 77 D CB 0.538 41.317 40.800 -0.034 0.000 0.965 77 D HN 0.079 nan 8.370 nan 0.000 0.505 78 A N 0.861 123.586 122.820 -0.159 0.000 2.328 78 A HA 0.216 4.542 4.320 0.008 0.000 0.284 78 A C -0.052 177.237 177.584 -0.491 0.000 1.160 78 A CA -0.359 51.448 52.037 -0.383 0.000 0.818 78 A CB 0.769 19.411 19.000 -0.597 0.000 1.087 78 A HN -0.137 nan 8.150 nan 0.000 0.504 79 D N 2.668 122.811 120.400 -0.428 0.000 2.428 79 D HA 0.306 4.951 4.640 0.008 0.000 0.221 79 D C -0.289 175.801 176.300 -0.351 0.000 1.123 79 D CA -0.244 53.587 54.000 -0.281 0.000 0.869 79 D CB 0.216 40.931 40.800 -0.142 0.000 1.032 79 D HN 0.375 nan 8.370 nan 0.000 0.506 80 F N 1.276 121.217 119.950 -0.015 0.000 2.802 80 F HA -0.059 4.473 4.527 0.008 0.000 0.300 80 F C 2.511 178.294 175.800 -0.029 0.000 1.168 80 F CA 0.146 58.131 58.000 -0.024 0.000 1.433 80 F CB -0.072 38.913 39.000 -0.026 0.000 1.115 80 F HN 0.313 nan 8.300 nan 0.000 0.582 81 S N -2.203 113.547 115.700 0.084 0.000 2.603 81 S HA -0.044 4.431 4.470 0.008 0.000 0.220 81 S C 1.485 176.095 174.600 0.017 0.000 0.967 81 S CA 0.687 58.916 58.200 0.048 0.000 0.920 81 S CB -0.705 62.512 63.200 0.029 0.000 0.773 81 S HN 0.220 nan 8.310 nan 0.000 0.529 82 T N 2.054 116.606 114.554 -0.003 0.000 3.107 82 T HA 0.314 4.669 4.350 0.008 0.000 0.249 82 T C 0.501 175.195 174.700 -0.010 0.000 1.096 82 T CA 0.406 62.493 62.100 -0.021 0.000 1.012 82 T CB -0.021 68.812 68.868 -0.058 0.000 0.977 82 T HN 0.552 nan 8.240 nan 0.000 0.527 83 V N -2.092 117.831 119.914 0.015 0.000 3.040 83 V HA 0.582 4.707 4.120 0.008 0.000 0.312 83 V C -0.280 175.806 176.094 -0.014 0.000 1.115 83 V CA -0.998 61.306 62.300 0.005 0.000 0.998 83 V CB 2.300 34.143 31.823 0.034 0.000 1.042 83 V HN -0.138 nan 8.190 nan 0.000 0.433 84 D N 1.261 121.626 120.400 -0.059 0.000 2.259 84 D HA 0.399 5.044 4.640 0.008 0.000 0.216 84 D C 0.702 176.916 176.300 -0.144 0.000 0.961 84 D CA 1.627 55.575 54.000 -0.086 0.000 0.878 84 D CB 1.059 41.804 40.800 -0.091 0.000 1.009 84 D HN 0.926 nan 8.370 nan 0.000 0.490 85 A N 0.367 123.057 122.820 -0.217 0.000 2.515 85 A HA 0.621 4.946 4.320 0.008 0.000 0.296 85 A C -1.102 176.301 177.584 -0.301 0.000 1.094 85 A CA -0.498 51.353 52.037 -0.311 0.000 0.718 85 A CB 2.237 20.943 19.000 -0.489 0.000 1.307 85 A HN -0.075 nan 8.150 nan 0.000 0.408 86 V N 0.649 120.358 119.914 -0.342 0.000 2.789 86 V HA 0.595 4.720 4.120 0.008 0.000 0.311 86 V C -1.567 174.323 176.094 -0.341 0.000 1.073 86 V CA -0.352 61.801 62.300 -0.245 0.000 0.921 86 V CB 1.832 33.571 31.823 -0.141 0.000 1.009 86 V HN 0.731 nan 8.190 nan 0.000 0.426 87 F N 2.766 122.690 119.950 -0.043 0.000 2.444 87 F HA 0.544 5.076 4.527 0.009 0.000 0.342 87 F C 0.185 175.980 175.800 -0.009 0.000 1.121 87 F CA -0.538 57.443 58.000 -0.032 0.000 0.997 87 F CB 1.484 40.470 39.000 -0.023 0.000 1.130 87 F HN 0.494 nan 8.300 nan 0.000 0.454 88 C N 4.263 123.671 119.300 0.181 0.000 2.281 88 C HA 0.586 5.051 4.460 0.008 0.000 0.325 88 C C 0.250 175.312 174.990 0.119 0.000 1.282 88 C CA -0.444 58.644 59.018 0.116 0.000 1.640 88 C CB -1.036 26.743 27.740 0.064 0.000 2.288 88 C HN 0.953 nan 8.230 nan 0.000 0.507 89 C N 6.749 126.109 119.300 0.099 0.000 2.660 89 C HA 0.352 4.817 4.460 0.008 0.000 0.265 89 C C 0.364 175.384 174.990 0.052 0.000 1.573 89 C CA -0.565 58.499 59.018 0.076 0.000 1.751 89 C CB -2.342 25.436 27.740 0.064 0.000 3.033 89 C HN 0.827 nan 8.230 nan 0.000 0.511 90 L N 1.420 122.672 121.223 0.049 0.000 2.454 90 L HA 0.428 4.773 4.340 0.008 0.000 0.256 90 L C -2.011 174.844 176.870 -0.026 0.000 1.136 90 L CA -1.471 53.381 54.840 0.020 0.000 0.804 90 L CB 0.277 42.355 42.059 0.032 0.000 1.181 90 L HN -0.022 nan 8.230 nan 0.000 0.469 91 P HA 0.108 nan 4.420 nan 0.000 0.276 91 P C -1.174 176.057 177.300 -0.116 0.000 1.261 91 P CA -0.435 62.546 63.100 -0.198 0.000 0.800 91 P CB 0.330 31.949 31.700 -0.135 0.000 1.066 92 H N 0.542 119.652 119.070 0.066 0.000 2.975 92 H HA 0.331 4.892 4.556 0.008 0.000 0.303 92 H C 1.516 176.870 175.328 0.044 0.000 1.023 92 H CA 0.805 56.877 56.048 0.042 0.000 1.473 92 H CB -0.693 29.141 29.762 0.121 0.000 1.498 92 H HN 0.795 nan 8.280 nan 0.000 0.549 93 G N 2.621 111.486 108.800 0.107 0.000 2.143 93 G HA2 -0.242 3.723 3.960 0.008 0.000 0.175 93 G HA3 -0.242 3.723 3.960 0.008 0.000 0.175 93 G C 0.701 175.620 174.900 0.032 0.000 1.004 93 G CA 0.276 45.423 45.100 0.079 0.000 0.671 93 G HN 0.637 nan 8.290 nan 0.000 0.512 94 T N -1.024 113.537 114.554 0.012 0.000 3.168 94 T HA 0.098 4.453 4.350 0.008 0.000 0.261 94 T C 2.258 176.960 174.700 0.004 0.000 0.931 94 T CA 1.264 63.370 62.100 0.010 0.000 0.949 94 T CB -0.105 68.773 68.868 0.016 0.000 1.229 94 T HN 0.161 nan 8.240 nan 0.000 0.504 95 T N 2.855 117.412 114.554 0.005 0.000 2.737 95 T HA -0.163 4.192 4.350 0.008 0.000 0.269 95 T C 2.002 176.736 174.700 0.058 0.000 1.040 95 T CA 1.504 63.627 62.100 0.038 0.000 1.142 95 T CB -0.239 68.672 68.868 0.071 0.000 0.861 95 T HN 0.372 nan 8.240 nan 0.000 0.456 96 Q N 0.530 120.267 119.800 -0.105 0.000 2.030 96 Q HA -0.176 4.169 4.340 0.008 0.000 0.204 96 Q C 2.544 178.572 176.000 0.048 0.000 0.986 96 Q CA 1.793 57.516 55.803 -0.133 0.000 0.843 96 Q CB -0.131 28.338 28.738 -0.448 0.000 0.904 96 Q HN 0.779 nan 8.270 nan 0.000 0.420 97 E N 0.036 120.240 120.200 0.006 0.000 2.152 97 E HA -0.149 4.206 4.350 0.008 0.000 0.192 97 E C 1.839 178.456 176.600 0.028 0.000 0.983 97 E CA 0.856 57.272 56.400 0.027 0.000 0.818 97 E CB -0.218 29.492 29.700 0.017 0.000 0.758 97 E HN 0.369 nan 8.360 nan 0.000 0.467 98 I N 1.178 121.762 120.570 0.022 0.000 2.233 98 I HA -0.198 3.977 4.170 0.008 0.000 0.243 98 I C 2.521 178.610 176.117 -0.046 0.000 1.093 98 I CA 0.965 62.261 61.300 -0.007 0.000 1.380 98 I CB -0.114 37.882 38.000 -0.007 0.000 1.067 98 I HN 0.122 nan 8.210 nan 0.000 0.413 99 I N 0.617 121.188 120.570 0.001 0.000 2.315 99 I HA -0.277 3.898 4.170 0.008 0.000 0.248 99 I C 2.557 178.649 176.117 -0.041 0.000 1.117 99 I CA 1.203 62.478 61.300 -0.040 0.000 1.404 99 I CB -0.344 37.682 38.000 0.043 0.000 1.071 99 I HN 0.207 nan 8.210 nan 0.000 0.419 100 K N 0.885 121.310 120.400 0.042 0.000 2.147 100 K HA -0.176 4.150 4.320 0.008 0.000 0.205 100 K C 1.463 178.057 176.600 -0.010 0.000 1.049 100 K CA 1.214 57.520 56.287 0.033 0.000 0.936 100 K CB 0.195 32.742 32.500 0.078 0.000 0.722 100 K HN 0.177 nan 8.250 nan 0.000 0.446 101 E N 0.521 120.710 120.200 -0.019 0.000 2.479 101 E HA 0.063 4.419 4.350 0.008 0.000 0.193 101 E C 0.178 176.746 176.600 -0.052 0.000 1.049 101 E CA 0.064 56.451 56.400 -0.021 0.000 0.870 101 E CB 0.115 29.816 29.700 0.000 0.000 0.944 101 E HN 0.318 nan 8.360 nan 0.000 0.492 102 L N 1.998 123.153 121.223 -0.113 0.000 2.452 102 L HA 0.162 4.507 4.340 0.008 0.000 0.267 102 L C -1.886 174.925 176.870 -0.098 0.000 1.188 102 L CA -1.735 53.000 54.840 -0.175 0.000 0.821 102 L CB -0.074 41.806 42.059 -0.297 0.000 1.102 102 L HN -0.214 nan 8.230 nan 0.000 0.470 103 P HA -0.024 nan 4.420 nan 0.000 0.265 103 P C 0.401 177.670 177.300 -0.051 0.000 1.187 103 P CA 0.192 63.277 63.100 -0.026 0.000 0.766 103 P CB 0.485 32.194 31.700 0.014 0.000 0.820 104 T N 1.117 115.647 114.554 -0.040 0.000 3.007 104 T HA -0.065 4.290 4.350 0.008 0.000 0.270 104 T C 1.503 176.173 174.700 -0.049 0.000 1.107 104 T CA 1.312 63.383 62.100 -0.048 0.000 1.118 104 T CB -0.216 68.631 68.868 -0.035 0.000 0.889 104 T HN 0.465 nan 8.240 nan 0.000 0.506 105 A N 0.549 123.345 122.820 -0.040 0.000 2.251 105 A HA 0.409 4.734 4.320 0.008 0.000 0.209 105 A C 0.721 178.273 177.584 -0.053 0.000 1.187 105 A CA 0.001 52.015 52.037 -0.038 0.000 0.823 105 A CB -0.232 18.754 19.000 -0.023 0.000 0.846 105 A HN 0.429 nan 8.150 nan 0.000 0.486 106 L N 0.875 122.056 121.223 -0.070 0.000 2.312 106 L HA 0.294 4.639 4.340 0.008 0.000 0.281 106 L C -0.146 176.648 176.870 -0.126 0.000 1.070 106 L CA -0.764 54.017 54.840 -0.098 0.000 0.805 106 L CB 1.206 43.200 42.059 -0.108 0.000 1.174 106 L HN 0.014 nan 8.230 nan 0.000 0.434 107 K N 4.559 124.869 120.400 -0.150 0.000 2.227 107 K HA 0.559 4.884 4.320 0.008 0.000 0.280 107 K C -0.635 175.831 176.600 -0.223 0.000 1.041 107 K CA -0.189 55.998 56.287 -0.168 0.000 0.905 107 K CB 1.483 33.882 32.500 -0.168 0.000 1.068 107 K HN 0.441 nan 8.250 nan 0.000 0.470 108 I N 2.116 122.560 120.570 -0.209 0.000 2.465 108 I HA 0.276 4.452 4.170 0.008 0.000 0.291 108 I C -0.513 175.487 176.117 -0.194 0.000 1.014 108 I CA -1.188 59.977 61.300 -0.225 0.000 1.093 108 I CB 2.188 40.060 38.000 -0.213 0.000 1.267 108 I HN 0.010 nan 8.210 nan 0.000 0.431 109 V N 4.164 123.967 119.914 -0.186 0.000 2.349 109 V HA 0.221 4.346 4.120 0.008 0.000 0.284 109 V C -0.715 175.401 176.094 0.037 0.000 1.014 109 V CA -0.454 61.809 62.300 -0.062 0.000 0.826 109 V CB 1.613 33.437 31.823 0.000 0.000 1.009 109 V HN 0.667 nan 8.190 nan 0.000 0.431 110 D N 3.889 124.308 120.400 0.031 0.000 2.280 110 D HA 0.338 4.983 4.640 0.008 0.000 0.243 110 D C 0.560 176.932 176.300 0.119 0.000 1.129 110 D CA -0.261 53.793 54.000 0.090 0.000 0.848 110 D CB 1.791 42.669 40.800 0.130 0.000 1.107 110 D HN 0.295 nan 8.370 nan 0.000 0.471 111 L N 2.643 123.945 121.223 0.132 0.000 2.558 111 L HA 0.106 4.451 4.340 0.008 0.000 0.225 111 L C 1.324 178.291 176.870 0.162 0.000 1.128 111 L CA 0.201 55.114 54.840 0.121 0.000 0.868 111 L CB -0.580 41.538 42.059 0.098 0.000 1.006 111 L HN 0.430 nan 8.230 nan 0.000 0.454 112 S N -0.599 115.214 115.700 0.190 0.000 2.626 112 S HA 0.393 4.868 4.470 0.008 0.000 0.257 112 S C 1.223 175.955 174.600 0.219 0.000 1.288 112 S CA -0.016 58.358 58.200 0.290 0.000 0.980 112 S CB 1.210 64.568 63.200 0.264 0.000 0.975 112 S HN 0.114 nan 8.310 nan 0.000 0.577 113 A N -0.306 122.591 122.820 0.128 0.000 2.267 113 A HA 0.212 4.537 4.320 0.008 0.000 0.213 113 A C 1.386 178.858 177.584 -0.186 0.000 1.192 113 A CA 0.243 52.224 52.037 -0.093 0.000 0.851 113 A CB -0.635 18.174 19.000 -0.318 0.000 0.881 113 A HN 0.791 nan 8.150 nan 0.000 0.494 114 D N -0.655 119.627 120.400 -0.197 0.000 2.315 114 D HA -0.115 4.530 4.640 0.008 0.000 0.211 114 D C 0.319 176.200 176.300 -0.698 0.000 0.977 114 D CA 1.283 55.007 54.000 -0.461 0.000 0.894 114 D CB -0.164 40.326 40.800 -0.517 0.000 0.910 114 D HN 0.519 nan 8.370 nan 0.000 0.490 115 F N -0.854 119.018 119.950 -0.129 0.000 2.724 115 F HA 0.290 4.822 4.527 0.008 0.000 0.310 115 F C 1.788 177.610 175.800 0.037 0.000 1.107 115 F CA -0.417 57.551 58.000 -0.053 0.000 1.218 115 F CB 0.411 39.396 39.000 -0.026 0.000 1.042 115 F HN -0.235 nan 8.300 nan 0.000 0.540 116 R N -0.009 120.600 120.500 0.183 0.000 2.075 116 R HA 0.112 4.457 4.340 0.008 0.000 0.226 116 R C 0.375 176.742 176.300 0.113 0.000 1.114 116 R CA 0.686 56.916 56.100 0.217 0.000 0.972 116 R CB -0.106 30.332 30.300 0.229 0.000 0.869 116 R HN 0.156 nan 8.270 nan 0.000 0.437 117 L N 1.631 122.921 121.223 0.112 0.000 2.319 117 L HA 0.203 4.548 4.340 0.008 0.000 0.280 117 L C 1.271 178.205 176.870 0.106 0.000 1.099 117 L CA -0.133 54.767 54.840 0.099 0.000 0.828 117 L CB 1.176 43.350 42.059 0.192 0.000 1.150 117 L HN 0.069 nan 8.230 nan 0.000 0.442 118 R N 0.952 121.485 120.500 0.055 0.000 2.161 118 R HA -0.001 4.344 4.340 0.008 0.000 0.213 118 R C 0.750 177.073 176.300 0.039 0.000 1.055 118 R CA 0.234 56.360 56.100 0.043 0.000 0.996 118 R CB -0.041 30.267 30.300 0.014 0.000 0.901 118 R HN 0.533 nan 8.270 nan 0.000 0.456 119 N N 1.901 120.639 118.700 0.064 0.000 2.401 119 N HA -0.018 4.727 4.740 0.008 0.000 0.255 119 N C 0.968 176.556 175.510 0.131 0.000 1.110 119 N CA 0.021 53.117 53.050 0.076 0.000 0.949 119 N CB 0.703 39.240 38.487 0.083 0.000 1.110 119 N HN -0.028 nan 8.380 nan 0.000 0.490 120 I N 3.242 123.862 120.570 0.083 0.000 2.127 120 I HA -0.266 3.909 4.170 0.008 0.000 0.241 120 I C 2.261 178.508 176.117 0.217 0.000 1.075 120 I CA 1.142 62.517 61.300 0.125 0.000 1.334 120 I CB -1.764 36.238 38.000 0.004 0.000 1.040 120 I HN 0.578 nan 8.210 nan 0.000 0.405 121 A N 0.143 123.052 122.820 0.148 0.000 1.940 121 A HA -0.256 4.069 4.320 0.008 0.000 0.219 121 A C 2.366 180.061 177.584 0.185 0.000 1.176 121 A CA 1.950 54.072 52.037 0.141 0.000 0.631 121 A CB -0.717 18.339 19.000 0.093 0.000 0.814 121 A HN 0.510 nan 8.150 nan 0.000 0.446 122 E N -1.687 118.646 120.200 0.222 0.000 2.077 122 E HA -0.218 4.137 4.350 0.008 0.000 0.193 122 E C 1.802 178.646 176.600 0.407 0.000 0.989 122 E CA 1.392 57.977 56.400 0.308 0.000 0.800 122 E CB -0.306 29.546 29.700 0.254 0.000 0.746 122 E HN 0.753 nan 8.360 nan 0.000 0.452 123 Y N 1.287 121.749 120.300 0.270 0.000 2.181 123 Y HA -0.192 4.363 4.550 0.008 0.000 0.288 123 Y C 2.068 178.165 175.900 0.328 0.000 1.146 123 Y CA 2.025 60.318 58.100 0.321 0.000 1.164 123 Y CB -0.057 38.535 38.460 0.219 0.000 0.982 123 Y HN 0.045 nan 8.280 nan 0.000 0.515 124 E N 0.056 120.391 120.200 0.226 0.000 2.072 124 E HA -0.261 4.094 4.350 0.008 0.000 0.191 124 E C 2.118 178.715 176.600 -0.004 0.000 0.985 124 E CA 1.412 57.863 56.400 0.086 0.000 0.801 124 E CB -0.111 29.682 29.700 0.155 0.000 0.750 124 E HN 0.828 nan 8.360 nan 0.000 0.452 125 E N -0.872 119.338 120.200 0.017 0.000 2.106 125 E HA -0.193 4.163 4.350 0.008 0.000 0.192 125 E C 1.638 178.084 176.600 -0.256 0.000 0.984 125 E CA 1.099 57.424 56.400 -0.126 0.000 0.806 125 E CB -0.465 29.139 29.700 -0.160 0.000 0.750 125 E HN 0.342 nan 8.360 nan 0.000 0.458 126 W N -0.755 120.459 121.300 -0.143 0.000 2.737 126 W HA 0.160 4.825 4.660 0.008 0.000 0.262 126 W C 0.955 177.141 176.519 -0.555 0.000 1.282 126 W CA 0.106 57.275 57.345 -0.294 0.000 1.386 126 W CB 0.196 29.494 29.460 -0.270 0.000 1.099 126 W HN 0.081 nan 8.180 nan 0.000 0.621 127 Y N -0.294 119.901 120.300 -0.174 0.000 2.467 127 Y HA 0.328 4.883 4.550 0.008 0.000 0.250 127 Y C 1.863 177.629 175.900 -0.223 0.000 1.155 127 Y CA 0.314 58.236 58.100 -0.298 0.000 1.249 127 Y CB 0.386 38.402 38.460 -0.739 0.000 1.146 127 Y HN -0.037 nan 8.280 nan 0.000 0.524 128 G N 1.348 110.090 108.800 -0.095 0.000 2.179 128 G HA2 -0.281 3.684 3.960 0.008 0.000 0.257 128 G HA3 -0.281 3.684 3.960 0.008 0.000 0.257 128 G C -0.043 174.849 174.900 -0.013 0.000 1.010 128 G CA 0.681 45.748 45.100 -0.056 0.000 0.736 128 G HN 0.484 nan 8.290 nan 0.000 0.513 129 Q N -1.873 117.925 119.800 -0.003 0.000 2.527 129 Q HA 0.599 4.944 4.340 0.008 0.000 0.280 129 Q C -3.389 172.704 176.000 0.155 0.000 0.977 129 Q CA -1.986 53.857 55.803 0.065 0.000 0.837 129 Q CB 1.472 30.258 28.738 0.079 0.000 1.454 129 Q HN 0.083 nan 8.270 nan 0.000 0.387 130 P HA -0.024 nan 4.420 nan 0.000 0.269 130 P C -1.080 176.386 177.300 0.276 0.000 1.209 130 P CA 0.055 63.276 63.100 0.202 0.000 0.776 130 P CB 0.329 32.103 31.700 0.123 0.000 0.876 131 H N 3.499 122.669 119.070 0.167 0.000 2.899 131 H HA 0.093 4.654 4.556 0.009 0.000 0.303 131 H C 0.481 175.767 175.328 -0.071 0.000 1.042 131 H CA 0.618 56.622 56.048 -0.074 0.000 1.479 131 H CB 0.522 30.187 29.762 -0.162 0.000 1.493 131 H HN 0.316 nan 8.280 nan 0.000 0.534 132 K N 3.414 123.827 120.400 0.022 0.000 2.446 132 K HA 0.295 4.620 4.320 0.008 0.000 0.203 132 K C 0.065 176.729 176.600 0.107 0.000 1.027 132 K CA 0.272 56.594 56.287 0.060 0.000 1.166 132 K CB 0.793 33.295 32.500 0.004 0.000 0.869 132 K HN 0.485 nan 8.250 nan 0.000 0.504 133 A N 0.385 123.370 122.820 0.274 0.000 3.165 133 A HA 0.159 4.484 4.320 0.008 0.000 0.212 133 A C 0.965 178.664 177.584 0.191 0.000 0.935 133 A CA -0.404 51.783 52.037 0.250 0.000 1.100 133 A CB -0.161 19.040 19.000 0.336 0.000 1.260 133 A HN 0.017 nan 8.150 nan 0.000 0.532 134 V N 0.177 120.083 119.914 -0.013 0.000 2.278 134 V HA -0.280 3.845 4.120 0.008 0.000 0.251 134 V C 2.656 178.670 176.094 -0.134 0.000 1.062 134 V CA 2.576 64.716 62.300 -0.267 0.000 1.038 134 V CB -0.369 31.361 31.823 -0.154 0.000 0.646 134 V HN 0.641 nan 8.190 nan 0.000 0.447 135 E N -0.406 119.773 120.200 -0.034 0.000 2.028 135 E HA -0.174 4.181 4.350 0.008 0.000 0.191 135 E C 2.045 178.648 176.600 0.005 0.000 0.988 135 E CA 1.044 57.435 56.400 -0.015 0.000 0.799 135 E CB -0.753 28.946 29.700 -0.003 0.000 0.755 135 E HN 0.448 nan 8.360 nan 0.000 0.447 136 L N 1.488 122.740 121.223 0.047 0.000 2.081 136 L HA -0.240 4.106 4.340 0.008 0.000 0.212 136 L C 2.338 179.242 176.870 0.056 0.000 1.080 136 L CA 1.804 56.668 54.840 0.040 0.000 0.754 136 L CB -0.702 41.400 42.059 0.072 0.000 0.893 136 L HN 0.082 nan 8.230 nan 0.000 0.433 137 Q N 0.592 120.487 119.800 0.158 0.000 2.152 137 Q HA -0.249 4.096 4.340 0.008 0.000 0.206 137 Q C 1.896 177.934 176.000 0.063 0.000 0.985 137 Q CA 2.254 58.169 55.803 0.186 0.000 0.863 137 Q CB -0.268 28.482 28.738 0.020 0.000 0.904 137 Q HN 0.703 nan 8.270 nan 0.000 0.422 138 K N 0.033 120.438 120.400 0.008 0.000 2.504 138 K HA -0.106 4.219 4.320 0.008 0.000 0.195 138 K C 1.058 177.655 176.600 -0.006 0.000 1.036 138 K CA 1.267 57.553 56.287 -0.003 0.000 0.984 138 K CB 0.009 32.500 32.500 -0.016 0.000 0.788 138 K HN 0.549 nan 8.250 nan 0.000 0.488 139 E N 0.865 121.054 120.200 -0.018 0.000 2.498 139 E HA 0.087 4.442 4.350 0.008 0.000 0.203 139 E C -0.284 176.290 176.600 -0.044 0.000 1.013 139 E CA -0.359 56.021 56.400 -0.033 0.000 0.927 139 E CB 0.439 30.110 29.700 -0.048 0.000 1.012 139 E HN -0.086 nan 8.360 nan 0.000 0.482 140 V N 1.891 121.785 119.914 -0.033 0.000 2.614 140 V HA 0.136 4.261 4.120 0.008 0.000 0.291 140 V C 0.086 176.193 176.094 0.023 0.000 1.049 140 V CA -0.570 61.710 62.300 -0.035 0.000 1.038 140 V CB 1.511 33.334 31.823 0.000 0.000 0.980 140 V HN 0.096 nan 8.190 nan 0.000 0.481 141 V N 4.728 124.656 119.914 0.023 0.000 2.459 141 V HA 0.282 4.407 4.120 0.008 0.000 0.295 141 V C -0.552 175.613 176.094 0.117 0.000 1.029 141 V CA -0.867 61.472 62.300 0.065 0.000 0.874 141 V CB 1.541 33.385 31.823 0.034 0.000 0.985 141 V HN 0.727 nan 8.190 nan 0.000 0.438 142 Y N 3.217 123.525 120.300 0.014 0.000 2.569 142 Y HA 0.358 4.913 4.550 0.008 0.000 0.332 142 Y C 1.309 177.220 175.900 0.018 0.000 1.120 142 Y CA -0.211 57.901 58.100 0.019 0.000 1.416 142 Y CB 1.086 39.556 38.460 0.016 0.000 1.210 142 Y HN 0.719 nan 8.280 nan 0.000 0.528 143 G N 6.755 115.359 108.800 -0.327 0.000 3.375 143 G HA2 0.052 4.017 3.960 0.008 0.000 0.247 143 G HA3 0.052 4.017 3.960 0.008 0.000 0.247 143 G C -0.188 174.532 174.900 -0.301 0.000 1.343 143 G CA -0.375 44.572 45.100 -0.255 0.000 1.368 143 G HN 0.542 nan 8.290 nan 0.000 0.549 144 L N 1.920 122.950 121.223 -0.321 0.000 2.395 144 L HA 0.264 4.609 4.340 0.008 0.000 0.268 144 L C 1.718 178.576 176.870 -0.020 0.000 1.223 144 L CA 0.069 54.815 54.840 -0.157 0.000 1.093 144 L CB -0.715 41.342 42.059 -0.003 0.000 1.349 144 L HN 0.179 nan 8.230 nan 0.000 0.427 145 T N 1.300 115.839 114.554 -0.025 0.000 2.567 145 T HA -0.306 4.049 4.350 0.008 0.000 0.261 145 T C 1.366 176.115 174.700 0.082 0.000 1.123 145 T CA 2.319 64.438 62.100 0.032 0.000 1.166 145 T CB -0.146 68.743 68.868 0.034 0.000 0.860 145 T HN 0.559 nan 8.240 nan 0.000 0.436 146 E N 0.291 120.557 120.200 0.111 0.000 2.265 146 E HA -0.025 4.330 4.350 0.008 0.000 0.196 146 E C 2.031 178.739 176.600 0.179 0.000 0.996 146 E CA 0.582 57.089 56.400 0.178 0.000 0.832 146 E CB -0.211 29.640 29.700 0.252 0.000 0.756 146 E HN 0.490 nan 8.360 nan 0.000 0.491 147 I N -0.883 119.774 120.570 0.146 0.000 2.729 147 I HA -0.005 4.170 4.170 0.008 0.000 0.256 147 I C 1.356 177.530 176.117 0.094 0.000 1.115 147 I CA 0.756 62.131 61.300 0.126 0.000 1.446 147 I CB -0.338 37.746 38.000 0.140 0.000 1.176 147 I HN 0.076 nan 8.210 nan 0.000 0.446 148 L N 0.546 121.824 121.223 0.091 0.000 3.017 148 L HA 0.269 4.614 4.340 0.008 0.000 0.255 148 L C 2.065 178.971 176.870 0.060 0.000 1.247 148 L CA -0.099 54.787 54.840 0.077 0.000 1.038 148 L CB 0.002 42.119 42.059 0.097 0.000 1.380 148 L HN 0.136 nan 8.230 nan 0.000 0.548 149 R N 1.022 121.560 120.500 0.063 0.000 2.136 149 R HA -0.234 4.112 4.340 0.008 0.000 0.242 149 R C 1.789 178.118 176.300 0.048 0.000 1.131 149 R CA 2.045 58.181 56.100 0.060 0.000 0.937 149 R CB 0.128 30.469 30.300 0.069 0.000 0.863 149 R HN 0.340 nan 8.270 nan 0.000 0.435 150 E N 0.432 120.657 120.200 0.042 0.000 2.118 150 E HA -0.187 4.168 4.350 0.008 0.000 0.195 150 E C 1.682 178.299 176.600 0.028 0.000 0.992 150 E CA 1.264 57.683 56.400 0.032 0.000 0.804 150 E CB -0.286 29.429 29.700 0.026 0.000 0.741 150 E HN 0.479 nan 8.360 nan 0.000 0.458 151 D N 0.209 120.628 120.400 0.031 0.000 2.162 151 D HA -0.019 4.626 4.640 0.008 0.000 0.203 151 D C 2.195 178.509 176.300 0.023 0.000 0.967 151 D CA 0.349 54.365 54.000 0.026 0.000 0.840 151 D CB -0.062 40.758 40.800 0.033 0.000 0.972 151 D HN 0.208 nan 8.370 nan 0.000 0.482 152 I N 1.268 121.855 120.570 0.029 0.000 2.226 152 I HA -0.266 3.909 4.170 0.008 0.000 0.245 152 I C 2.265 178.394 176.117 0.021 0.000 1.100 152 I CA 1.125 62.439 61.300 0.022 0.000 1.374 152 I CB -0.177 37.840 38.000 0.027 0.000 1.057 152 I HN -0.090 nan 8.210 nan 0.000 0.413 153 K N 1.315 121.733 120.400 0.030 0.000 2.113 153 K HA -0.202 4.124 4.320 0.008 0.000 0.208 153 K C 1.521 178.131 176.600 0.017 0.000 1.047 153 K CA 1.563 57.868 56.287 0.031 0.000 0.928 153 K CB -0.166 32.354 32.500 0.033 0.000 0.716 153 K HN 0.477 nan 8.250 nan 0.000 0.446 154 K N -0.320 120.085 120.400 0.009 0.000 2.437 154 K HA 0.351 4.676 4.320 0.008 0.000 0.205 154 K C -0.108 176.484 176.600 -0.012 0.000 1.026 154 K CA -0.298 55.989 56.287 -0.001 0.000 1.153 154 K CB 1.002 33.502 32.500 -0.001 0.000 0.863 154 K HN -0.079 nan 8.250 nan 0.000 0.502 155 A N 1.520 124.331 122.820 -0.015 0.000 2.295 155 A HA 0.360 4.685 4.320 0.008 0.000 0.318 155 A C 0.622 178.175 177.584 -0.051 0.000 1.134 155 A CA -0.792 51.225 52.037 -0.032 0.000 0.827 155 A CB 1.194 20.178 19.000 -0.028 0.000 1.136 155 A HN 0.388 nan 8.150 nan 0.000 0.493 156 R N 0.309 120.766 120.500 -0.071 0.000 2.146 156 R HA 0.226 4.571 4.340 0.008 0.000 0.206 156 R C -0.468 175.756 176.300 -0.127 0.000 1.049 156 R CA 0.371 56.415 56.100 -0.093 0.000 1.029 156 R CB 0.019 30.264 30.300 -0.091 0.000 0.949 156 R HN 0.545 nan 8.270 nan 0.000 0.471 157 L N 1.708 122.846 121.223 -0.142 0.000 2.319 157 L HA 0.448 4.793 4.340 0.008 0.000 0.281 157 L C -1.497 175.283 176.870 -0.151 0.000 1.005 157 L CA -0.617 54.106 54.840 -0.194 0.000 0.828 157 L CB 1.998 43.877 42.059 -0.301 0.000 1.227 157 L HN -0.234 nan 8.230 nan 0.000 0.415 158 V N 4.573 124.414 119.914 -0.121 0.000 2.495 158 V HA 0.758 4.883 4.120 0.008 0.000 0.298 158 V C 0.203 176.275 176.094 -0.036 0.000 1.031 158 V CA -0.527 61.735 62.300 -0.063 0.000 0.871 158 V CB 1.683 33.479 31.823 -0.045 0.000 0.988 158 V HN 0.912 nan 8.190 nan 0.000 0.432 159 A N 3.821 126.651 122.820 0.017 0.000 2.316 159 A HA 0.479 4.804 4.320 0.008 0.000 0.311 159 A C 0.107 177.686 177.584 -0.007 0.000 1.339 159 A CA -0.307 51.779 52.037 0.081 0.000 0.960 159 A CB -0.376 18.748 19.000 0.208 0.000 1.152 159 A HN 0.820 nan 8.150 nan 0.000 0.547 160 N N 3.793 122.487 118.700 -0.011 0.000 2.475 160 N HA 0.265 5.011 4.740 0.008 0.000 0.267 160 N C -2.220 173.216 175.510 -0.123 0.000 1.169 160 N CA -1.113 51.887 53.050 -0.084 0.000 0.947 160 N CB 0.758 39.240 38.487 -0.008 0.000 1.061 160 N HN 0.386 nan 8.380 nan 0.000 0.466 161 P HA 0.090 nan 4.420 nan 0.000 0.270 161 P C 0.175 177.425 177.300 -0.084 0.000 1.227 161 P CA -0.292 62.651 63.100 -0.261 0.000 0.788 161 P CB 0.364 31.758 31.700 -0.511 0.000 0.926 162 G N -0.630 108.128 108.800 -0.070 0.000 2.562 162 G HA2 0.242 4.207 3.960 0.008 0.000 0.275 162 G HA3 0.242 4.207 3.960 0.008 0.000 0.275 162 G C 1.392 176.219 174.900 -0.122 0.000 1.196 162 G CA -0.326 44.700 45.100 -0.123 0.000 0.908 162 G HN 0.696 nan 8.290 nan 0.000 0.524 163 C N -1.210 118.067 119.300 -0.039 0.000 2.496 163 C HA -0.051 4.414 4.460 0.008 0.000 0.281 163 C C 2.236 177.211 174.990 -0.024 0.000 1.250 163 C CA 0.959 59.946 59.018 -0.051 0.000 1.717 163 C CB -1.572 26.118 27.740 -0.084 0.000 2.082 163 C HN 0.613 nan 8.230 nan 0.000 0.472 164 Y N 2.807 123.151 120.300 0.074 0.000 2.081 164 Y HA -0.036 4.518 4.550 0.007 0.000 0.280 164 Y C 0.197 176.044 175.900 -0.089 0.000 1.163 164 Y CA 2.344 60.490 58.100 0.077 0.000 1.135 164 Y CB -2.289 36.343 38.460 0.287 0.000 0.970 164 Y HN 0.270 nan 8.280 nan 0.000 0.498 165 P HA -0.150 nan 4.420 nan 0.000 0.216 165 P C 1.593 178.893 177.300 0.001 0.000 1.150 165 P CA 2.460 65.501 63.100 -0.098 0.000 0.843 165 P CB -0.125 31.491 31.700 -0.140 0.000 0.787 166 T N -1.038 113.515 114.554 -0.003 0.000 2.708 166 T HA -0.149 4.206 4.350 0.008 0.000 0.266 166 T C 1.849 176.564 174.700 0.024 0.000 1.037 166 T CA 2.225 64.326 62.100 0.003 0.000 1.146 166 T CB -1.294 67.550 68.868 -0.040 0.000 0.865 166 T HN 0.334 nan 8.240 nan 0.000 0.435 167 T N 0.292 114.874 114.554 0.046 0.000 2.962 167 T HA 0.076 4.431 4.350 0.008 0.000 0.270 167 T C 1.919 176.664 174.700 0.075 0.000 1.088 167 T CA 0.724 62.864 62.100 0.066 0.000 1.127 167 T CB -0.528 68.407 68.868 0.112 0.000 0.883 167 T HN 0.381 nan 8.240 nan 0.000 0.493 168 I N 0.447 121.057 120.570 0.066 0.000 2.556 168 I HA 0.009 4.184 4.170 0.008 0.000 0.251 168 I C 2.964 179.114 176.117 0.054 0.000 1.105 168 I CA 0.637 61.969 61.300 0.054 0.000 1.436 168 I CB -0.243 37.763 38.000 0.010 0.000 1.139 168 I HN 0.191 nan 8.210 nan 0.000 0.438 169 Q N 0.763 120.595 119.800 0.055 0.000 2.119 169 Q HA -0.106 4.240 4.340 0.008 0.000 0.201 169 Q C 2.376 178.444 176.000 0.113 0.000 0.972 169 Q CA 1.200 57.049 55.803 0.077 0.000 0.847 169 Q CB -0.049 28.747 28.738 0.097 0.000 0.903 169 Q HN 0.488 nan 8.270 nan 0.000 0.433 170 L N 1.081 122.369 121.223 0.109 0.000 2.013 170 L HA -0.184 4.161 4.340 0.008 0.000 0.212 170 L C -0.497 176.516 176.870 0.238 0.000 1.073 170 L CA 1.434 56.365 54.840 0.152 0.000 0.753 170 L CB -1.490 40.570 42.059 0.000 0.000 0.890 170 L HN 0.263 nan 8.230 nan 0.000 0.432 171 P HA -0.115 nan 4.420 nan 0.000 0.217 171 P C 1.889 179.267 177.300 0.131 0.000 1.154 171 P CA 1.339 64.539 63.100 0.167 0.000 0.841 171 P CB 0.138 31.906 31.700 0.112 0.000 0.790 172 L N -0.655 120.629 121.223 0.101 0.000 2.109 172 L HA -0.069 4.276 4.340 0.008 0.000 0.207 172 L C 2.757 179.667 176.870 0.067 0.000 1.086 172 L CA 0.901 55.787 54.840 0.077 0.000 0.760 172 L CB -1.102 40.996 42.059 0.064 0.000 0.910 172 L HN -0.192 nan 8.230 nan 0.000 0.437 173 V N 0.662 120.622 119.914 0.076 0.000 2.255 173 V HA -0.193 3.932 4.120 0.008 0.000 0.247 173 V C -0.064 176.050 176.094 0.032 0.000 1.051 173 V CA 2.219 64.553 62.300 0.056 0.000 1.018 173 V CB -1.597 30.271 31.823 0.075 0.000 0.641 173 V HN 0.326 nan 8.190 nan 0.000 0.445 174 P HA -0.125 nan 4.420 nan 0.000 0.216 174 P C 1.906 179.198 177.300 -0.015 0.000 1.150 174 P CA 1.413 64.492 63.100 -0.035 0.000 0.837 174 P CB -0.062 31.574 31.700 -0.107 0.000 0.786 175 L N -1.796 119.436 121.223 0.015 0.000 2.093 175 L HA -0.133 4.212 4.340 0.008 0.000 0.208 175 L C 2.409 179.295 176.870 0.027 0.000 1.085 175 L CA 1.230 56.083 54.840 0.022 0.000 0.755 175 L CB -0.887 41.196 42.059 0.041 0.000 0.904 175 L HN -0.018 nan 8.230 nan 0.000 0.435 176 L N -0.403 120.839 121.223 0.032 0.000 2.072 176 L HA -0.171 4.174 4.340 0.008 0.000 0.205 176 L C 2.620 179.501 176.870 0.018 0.000 1.079 176 L CA 1.188 56.048 54.840 0.034 0.000 0.752 176 L CB -0.376 41.703 42.059 0.033 0.000 0.906 176 L HN 0.168 nan 8.230 nan 0.000 0.436 177 K N 0.122 120.526 120.400 0.007 0.000 2.103 177 K HA -0.137 4.188 4.320 0.008 0.000 0.207 177 K C 1.785 178.383 176.600 -0.003 0.000 1.048 177 K CA 1.441 57.727 56.287 -0.003 0.000 0.930 177 K CB -0.165 32.328 32.500 -0.013 0.000 0.716 177 K HN 0.280 nan 8.250 nan 0.000 0.444 178 A N 1.006 123.824 122.820 -0.003 0.000 2.307 178 A HA 0.027 4.352 4.320 0.008 0.000 0.218 178 A C -0.164 177.426 177.584 0.009 0.000 1.228 178 A CA -0.121 51.915 52.037 -0.003 0.000 0.857 178 A CB -0.127 18.866 19.000 -0.012 0.000 0.897 178 A HN 0.380 nan 8.150 nan 0.000 0.495 179 N N -0.792 117.919 118.700 0.018 0.000 2.721 179 N HA -0.170 4.575 4.740 0.008 0.000 0.249 179 N C 0.462 175.991 175.510 0.031 0.000 1.072 179 N CA 1.074 54.142 53.050 0.030 0.000 0.710 179 N CB -1.561 36.942 38.487 0.027 0.000 0.993 179 N HN 0.589 nan 8.380 nan 0.000 0.547 180 L N -0.415 120.826 121.223 0.030 0.000 2.529 180 L HA 0.259 4.604 4.340 0.008 0.000 0.223 180 L C 1.228 178.121 176.870 0.038 0.000 1.113 180 L CA 0.529 55.386 54.840 0.030 0.000 0.861 180 L CB 0.025 42.099 42.059 0.025 0.000 1.012 180 L HN 0.298 nan 8.230 nan 0.000 0.461 181 I N -3.955 116.643 120.570 0.047 0.000 2.865 181 I HA 0.421 4.596 4.170 0.008 0.000 0.302 181 I C -0.707 175.447 176.117 0.062 0.000 1.140 181 I CA -1.071 60.261 61.300 0.053 0.000 1.021 181 I CB 1.940 39.976 38.000 0.060 0.000 1.233 181 I HN -0.184 nan 8.210 nan 0.000 0.427 182 K N 2.757 123.185 120.400 0.046 0.000 2.168 182 K HA 0.218 4.543 4.320 0.008 0.000 0.258 182 K C 0.582 177.210 176.600 0.047 0.000 1.010 182 K CA -0.421 55.879 56.287 0.022 0.000 0.929 182 K CB 0.402 32.883 32.500 -0.032 0.000 0.998 182 K HN 0.766 nan 8.250 nan 0.000 0.479 183 H N 0.761 119.848 119.070 0.028 0.000 2.529 183 H HA 0.092 4.653 4.556 0.008 0.000 0.277 183 H C -0.616 174.732 175.328 0.032 0.000 1.004 183 H CA -0.255 55.810 56.048 0.028 0.000 1.167 183 H CB 0.371 30.147 29.762 0.022 0.000 1.445 183 H HN 0.485 nan 8.280 nan 0.000 0.554 184 E N 1.206 121.282 120.200 -0.206 0.000 2.222 184 E HA 0.151 4.506 4.350 0.008 0.000 0.272 184 E C -0.433 176.154 176.600 -0.021 0.000 0.982 184 E CA -1.159 55.171 56.400 -0.116 0.000 0.842 184 E CB 0.997 30.599 29.700 -0.164 0.000 1.144 184 E HN 0.225 nan 8.360 nan 0.000 0.397 185 N N 0.164 118.871 118.700 0.012 0.000 2.735 185 N HA -0.187 4.559 4.740 0.008 0.000 0.248 185 N C -0.844 174.705 175.510 0.064 0.000 1.083 185 N CA 0.336 53.407 53.050 0.034 0.000 0.703 185 N CB -1.373 37.124 38.487 0.018 0.000 1.005 185 N HN 0.514 nan 8.380 nan 0.000 0.550 186 I N 1.364 121.981 120.570 0.078 0.000 2.363 186 I HA 0.184 4.359 4.170 0.008 0.000 0.292 186 I C 0.411 176.602 176.117 0.124 0.000 1.075 186 I CA -0.061 61.301 61.300 0.103 0.000 1.333 186 I CB 0.375 38.432 38.000 0.095 0.000 1.415 186 I HN 0.127 nan 8.210 nan 0.000 0.502 187 I N 7.878 128.548 120.570 0.167 0.000 2.378 187 I HA 0.403 4.578 4.170 0.008 0.000 0.291 187 I C -0.314 175.957 176.117 0.258 0.000 0.992 187 I CA -0.528 60.888 61.300 0.193 0.000 1.154 187 I CB 1.591 39.692 38.000 0.168 0.000 1.315 187 I HN 0.398 nan 8.210 nan 0.000 0.448 188 I N 5.443 126.142 120.570 0.215 0.000 2.382 188 I HA 0.254 4.429 4.170 0.008 0.000 0.286 188 I C -0.460 175.748 176.117 0.151 0.000 1.002 188 I CA -0.356 61.069 61.300 0.208 0.000 1.135 188 I CB 1.499 39.667 38.000 0.280 0.000 1.288 188 I HN 0.495 nan 8.210 nan 0.000 0.448 189 D N 6.799 127.289 120.400 0.151 0.000 2.454 189 D HA 0.523 5.168 4.640 0.008 0.000 0.225 189 D C -0.702 175.624 176.300 0.043 0.000 1.081 189 D CA -0.108 53.949 54.000 0.096 0.000 0.864 189 D CB 1.606 42.496 40.800 0.150 0.000 1.040 189 D HN 0.607 nan 8.370 nan 0.000 0.517 190 A N 3.417 126.232 122.820 -0.008 0.000 2.306 190 A HA 0.734 5.059 4.320 0.008 0.000 0.330 190 A C -0.550 177.147 177.584 0.188 0.000 1.146 190 A CA -0.635 51.446 52.037 0.074 0.000 0.827 190 A CB 1.077 20.079 19.000 0.003 0.000 1.178 190 A HN 0.430 nan 8.150 nan 0.000 0.490 191 K N 0.192 120.773 120.400 0.302 0.000 2.422 191 K HA 0.730 5.055 4.320 0.008 0.000 0.251 191 K C -0.803 175.989 176.600 0.319 0.000 0.933 191 K CA -0.355 56.103 56.287 0.285 0.000 0.798 191 K CB 2.098 34.677 32.500 0.132 0.000 1.238 191 K HN 0.651 nan 8.250 nan 0.000 0.428 192 S N 0.370 116.241 115.700 0.286 0.000 2.541 192 S HA 0.723 5.198 4.470 0.008 0.000 0.271 192 S C -0.525 174.131 174.600 0.093 0.000 1.133 192 S CA -0.651 57.631 58.200 0.136 0.000 0.876 192 S CB 1.110 64.341 63.200 0.051 0.000 1.105 192 S HN 0.729 nan 8.310 nan 0.000 0.470 193 G N 1.159 109.968 108.800 0.013 0.000 2.594 193 G HA2 0.338 4.303 3.960 0.008 0.000 0.243 193 G HA3 0.338 4.303 3.960 0.008 0.000 0.243 193 G C 1.032 175.930 174.900 -0.004 0.000 1.229 193 G CA -0.092 45.002 45.100 -0.010 0.000 0.843 193 G HN 1.035 nan 8.290 nan 0.000 0.578 194 V N 1.387 121.292 119.914 -0.015 0.000 3.078 194 V HA -0.132 3.993 4.120 0.008 0.000 0.265 194 V C 2.758 178.857 176.094 0.010 0.000 1.122 194 V CA 2.370 64.662 62.300 -0.013 0.000 1.141 194 V CB -0.585 31.224 31.823 -0.023 0.000 0.735 194 V HN 0.896 nan 8.190 nan 0.000 0.498 195 S N 0.009 115.694 115.700 -0.025 0.000 2.442 195 S HA -0.071 4.404 4.470 0.008 0.000 0.236 195 S C 2.000 176.648 174.600 0.081 0.000 1.007 195 S CA 1.200 59.378 58.200 -0.036 0.000 0.965 195 S CB -0.822 62.256 63.200 -0.203 0.000 0.773 195 S HN 0.667 nan 8.310 nan 0.000 0.504 196 G N 0.882 109.709 108.800 0.045 0.000 2.509 196 G HA2 0.207 4.172 3.960 0.008 0.000 0.218 196 G HA3 0.207 4.172 3.960 0.008 0.000 0.218 196 G C 1.366 176.332 174.900 0.110 0.000 1.124 196 G CA 0.430 45.575 45.100 0.074 0.000 0.776 196 G HN 0.774 nan 8.290 nan 0.000 0.547 197 A N -0.380 122.491 122.820 0.085 0.000 2.208 197 A HA 0.531 4.856 4.320 0.008 0.000 0.209 197 A C 1.542 179.180 177.584 0.089 0.000 1.161 197 A CA 1.293 53.366 52.037 0.060 0.000 0.782 197 A CB -0.487 18.511 19.000 -0.004 0.000 0.816 197 A HN 1.718 nan 8.150 nan 0.000 0.477 198 G N -1.132 107.768 108.800 0.167 0.000 2.757 198 G HA2 -0.193 3.772 3.960 0.008 0.000 0.638 198 G HA3 -0.193 3.772 3.960 0.008 0.000 0.638 198 G C 0.240 175.149 174.900 0.015 0.000 1.344 198 G CA -0.014 45.152 45.100 0.109 0.000 0.855 198 G HN 0.459 nan 8.290 nan 0.000 0.537 199 R N 0.262 120.562 120.500 -0.333 0.000 2.334 199 R HA 0.302 4.647 4.340 0.008 0.000 0.220 199 R C 1.607 177.810 176.300 -0.161 0.000 0.917 199 R CA 0.673 56.533 56.100 -0.400 0.000 1.073 199 R CB -0.565 29.274 30.300 -0.768 0.000 1.056 199 R HN 1.060 nan 8.270 nan 0.000 0.506 200 G N 0.287 109.030 108.800 -0.096 0.000 2.305 200 G HA2 0.167 4.132 3.960 0.008 0.000 0.243 200 G HA3 0.167 4.132 3.960 0.008 0.000 0.243 200 G C -0.065 174.815 174.900 -0.034 0.000 1.288 200 G CA -0.186 44.878 45.100 -0.060 0.000 0.901 200 G HN 0.333 nan 8.290 nan 0.000 0.516 201 A N 3.322 126.122 122.820 -0.033 0.000 2.981 201 A HA 0.350 4.675 4.320 0.008 0.000 0.280 201 A C 0.795 178.373 177.584 -0.009 0.000 1.797 201 A CA 0.044 52.071 52.037 -0.017 0.000 1.456 201 A CB -0.288 18.699 19.000 -0.021 0.000 1.057 201 A HN 0.607 nan 8.150 nan 0.000 0.602 202 K N 0.693 121.090 120.400 -0.004 0.000 2.207 202 K HA 0.228 4.554 4.320 0.008 0.000 0.255 202 K C 0.713 177.314 176.600 0.001 0.000 0.941 202 K CA -0.622 55.663 56.287 -0.004 0.000 0.825 202 K CB 2.077 34.572 32.500 -0.009 0.000 1.119 202 K HN 0.634 nan 8.250 nan 0.000 0.430 203 E N 2.327 122.527 120.200 -0.000 0.000 2.086 203 E HA -0.291 4.064 4.350 0.008 0.000 0.200 203 E C 1.572 178.171 176.600 -0.000 0.000 1.012 203 E CA 1.883 58.285 56.400 0.003 0.000 0.812 203 E CB 0.025 29.725 29.700 0.001 0.000 0.743 203 E HN 0.758 nan 8.360 nan 0.000 0.453 204 A N 0.868 123.683 122.820 -0.009 0.000 2.024 204 A HA -0.166 4.160 4.320 0.008 0.000 0.220 204 A C 1.558 179.128 177.584 -0.024 0.000 1.164 204 A CA 1.486 53.511 52.037 -0.019 0.000 0.643 204 A CB -0.276 18.707 19.000 -0.028 0.000 0.806 204 A HN 0.267 nan 8.150 nan 0.000 0.451 205 N N -0.390 118.303 118.700 -0.012 0.000 2.235 205 N HA 0.223 4.969 4.740 0.008 0.000 0.209 205 N C -0.097 175.424 175.510 0.018 0.000 1.122 205 N CA -0.028 53.018 53.050 -0.006 0.000 0.845 205 N CB 0.065 38.556 38.487 0.007 0.000 1.004 205 N HN 0.428 nan 8.380 nan 0.000 0.499 206 L N 0.398 121.635 121.223 0.024 0.000 2.467 206 L HA -0.028 4.317 4.340 0.008 0.000 0.270 206 L C 1.855 178.763 176.870 0.063 0.000 1.205 206 L CA -0.235 54.639 54.840 0.058 0.000 0.828 206 L CB 0.397 42.489 42.059 0.054 0.000 1.101 206 L HN 0.095 nan 8.230 nan 0.000 0.479 207 Y N 1.504 121.811 120.300 0.012 0.000 2.114 207 Y HA -0.318 4.236 4.550 0.006 0.000 0.282 207 Y C 2.500 178.404 175.900 0.007 0.000 1.165 207 Y CA 2.212 60.317 58.100 0.009 0.000 1.148 207 Y CB 0.069 38.534 38.460 0.009 0.000 0.972 207 Y HN 0.661 nan 8.280 nan 0.000 0.504 208 S N 0.051 115.862 115.700 0.185 0.000 2.442 208 S HA -0.153 4.322 4.470 0.008 0.000 0.236 208 S C 1.643 176.245 174.600 0.004 0.000 1.007 208 S CA 1.345 59.609 58.200 0.108 0.000 0.965 208 S CB -0.181 63.085 63.200 0.110 0.000 0.773 208 S HN 0.536 nan 8.310 nan 0.000 0.504 209 E N 0.386 120.575 120.200 -0.018 0.000 2.216 209 E HA 0.133 4.488 4.350 0.008 0.000 0.192 209 E C 1.784 178.343 176.600 -0.069 0.000 0.973 209 E CA 0.372 56.753 56.400 -0.032 0.000 0.851 209 E CB 0.003 29.694 29.700 -0.016 0.000 0.804 209 E HN 0.417 nan 8.360 nan 0.000 0.477 210 I N 1.291 121.790 120.570 -0.118 0.000 2.429 210 I HA 0.055 4.231 4.170 0.008 0.000 0.247 210 I C 1.328 177.324 176.117 -0.202 0.000 1.099 210 I CA 0.158 61.372 61.300 -0.143 0.000 1.422 210 I CB -1.235 36.677 38.000 -0.146 0.000 1.112 210 I HN -0.205 nan 8.210 nan 0.000 0.430 211 A N 1.489 124.084 122.820 -0.374 0.000 2.561 211 A HA -0.003 4.322 4.320 0.008 0.000 0.234 211 A C 0.806 178.285 177.584 -0.175 0.000 1.055 211 A CA 0.207 52.005 52.037 -0.398 0.000 0.756 211 A CB -0.126 18.411 19.000 -0.773 0.000 0.986 211 A HN 0.494 nan 8.150 nan 0.000 0.505 212 E N -1.017 119.116 120.200 -0.110 0.000 2.416 212 E HA -0.181 4.174 4.350 0.008 0.000 0.249 212 E C 0.203 176.785 176.600 -0.030 0.000 1.124 212 E CA 1.589 57.962 56.400 -0.044 0.000 0.732 212 E CB -1.993 27.695 29.700 -0.021 0.000 1.286 212 E HN 1.839 nan 8.360 nan 0.000 0.394 213 G N -0.560 108.221 108.800 -0.032 0.000 2.489 213 G HA2 0.595 4.560 3.960 0.008 0.000 0.291 213 G HA3 0.595 4.560 3.960 0.008 0.000 0.291 213 G C -0.619 174.282 174.900 0.000 0.000 1.487 213 G CA -0.361 44.733 45.100 -0.011 0.000 0.795 213 G HN 0.264 nan 8.290 nan 0.000 0.513 214 I N -1.957 118.628 120.570 0.024 0.000 3.174 214 I HA 0.975 5.150 4.170 0.008 0.000 0.313 214 I C -0.251 175.911 176.117 0.074 0.000 1.155 214 I CA -1.154 60.180 61.300 0.056 0.000 0.977 214 I CB 2.490 40.534 38.000 0.073 0.000 1.248 214 I HN 1.099 nan 8.210 nan 0.000 0.453 215 S N 1.024 116.795 115.700 0.118 0.000 2.565 215 S HA 0.530 5.005 4.470 0.008 0.000 0.274 215 S C -0.898 173.786 174.600 0.141 0.000 1.144 215 S CA -0.817 57.450 58.200 0.113 0.000 0.849 215 S CB 1.207 64.449 63.200 0.070 0.000 1.103 215 S HN 0.774 nan 8.310 nan 0.000 0.455 216 S N 0.928 116.647 115.700 0.031 0.000 2.645 216 S HA 0.869 5.344 4.470 0.008 0.000 0.266 216 S C -0.872 173.730 174.600 0.004 0.000 1.258 216 S CA -0.419 57.640 58.200 -0.236 0.000 0.990 216 S CB 0.177 63.146 63.200 -0.385 0.000 0.967 216 S HN 1.156 nan 8.310 nan 0.000 0.556 217 Y N -3.683 116.470 120.300 -0.244 0.000 2.641 217 Y HA 0.574 5.129 4.550 0.007 0.000 0.333 217 Y C 0.127 175.961 175.900 -0.110 0.000 1.174 217 Y CA -0.829 57.202 58.100 -0.115 0.000 1.057 217 Y CB 0.376 38.814 38.460 -0.036 0.000 1.322 217 Y HN 0.884 nan 8.280 nan 0.000 0.457 218 G N 0.886 109.754 108.800 0.114 0.000 2.305 218 G HA2 -0.184 3.781 3.960 0.008 0.000 0.287 218 G HA3 -0.184 3.781 3.960 0.008 0.000 0.287 218 G C -0.349 174.513 174.900 -0.064 0.000 1.036 218 G CA 0.070 45.227 45.100 0.096 0.000 0.887 218 G HN 0.905 nan 8.290 nan 0.000 0.505 219 V N 0.028 119.891 119.914 -0.086 0.000 2.740 219 V HA 0.460 4.585 4.120 0.008 0.000 0.303 219 V C 1.943 178.023 176.094 -0.024 0.000 1.054 219 V CA 1.122 63.356 62.300 -0.109 0.000 1.106 219 V CB 0.738 32.505 31.823 -0.093 0.000 0.957 219 V HN 1.084 nan 8.190 nan 0.000 0.486 220 T N 2.676 117.223 114.554 -0.011 0.000 12.892 220 T HA -0.279 4.076 4.350 0.008 0.000 0.418 220 T C 0.527 175.309 174.700 0.136 0.000 1.450 220 T CA 1.807 63.936 62.100 0.048 0.000 2.382 220 T CB -0.582 68.303 68.868 0.028 0.000 2.816 220 T HN 0.762 nan 8.240 nan 0.000 0.702 221 R N 1.778 122.370 120.500 0.153 0.000 2.451 221 R HA 0.630 4.976 4.340 0.008 0.000 0.307 221 R C -0.855 175.642 176.300 0.328 0.000 0.965 221 R CA -0.691 55.590 56.100 0.302 0.000 0.865 221 R CB 1.679 32.066 30.300 0.145 0.000 1.174 221 R HN 0.475 nan 8.270 nan 0.000 0.455 222 H N 2.478 121.740 119.070 0.319 0.000 2.771 222 H HA 0.240 4.802 4.556 0.009 0.000 0.361 222 H C 0.244 175.640 175.328 0.114 0.000 1.108 222 H CA -0.623 55.543 56.048 0.196 0.000 1.201 222 H CB 1.623 31.483 29.762 0.164 0.000 1.681 222 H HN 0.524 nan 8.280 nan 0.000 0.534 223 R N 1.371 121.626 120.500 -0.408 0.000 2.261 223 R HA -0.127 4.218 4.340 0.008 0.000 0.236 223 R C 1.154 177.399 176.300 -0.092 0.000 1.141 223 R CA 1.336 57.255 56.100 -0.301 0.000 1.001 223 R CB -0.048 29.988 30.300 -0.439 0.000 0.866 223 R HN 0.665 nan 8.270 nan 0.000 0.468 224 H N -0.953 118.230 119.070 0.189 0.000 2.529 224 H HA 0.004 4.565 4.556 0.008 0.000 0.277 224 H C 1.981 177.132 175.328 -0.294 0.000 0.999 224 H CA 0.191 56.246 56.048 0.012 0.000 1.256 224 H CB 0.441 30.240 29.762 0.061 0.000 1.402 224 H HN -0.024 nan 8.280 nan 0.000 0.566 225 V N 2.300 122.080 119.914 -0.224 0.000 2.231 225 V HA -0.235 3.890 4.120 0.008 0.000 0.248 225 V C -0.380 175.441 176.094 -0.455 0.000 1.054 225 V CA 2.146 64.238 62.300 -0.348 0.000 1.015 225 V CB -1.231 30.418 31.823 -0.290 0.000 0.638 225 V HN 0.464 nan 8.190 nan 0.000 0.444 226 P HA -0.204 nan 4.420 nan 0.000 0.218 226 P C 1.557 178.673 177.300 -0.306 0.000 1.148 226 P CA 1.765 64.528 63.100 -0.562 0.000 0.822 226 P CB 0.080 31.238 31.700 -0.904 0.000 0.784 227 E N 0.036 120.076 120.200 -0.267 0.000 2.047 227 E HA -0.130 4.225 4.350 0.008 0.000 0.191 227 E C 2.176 178.646 176.600 -0.217 0.000 0.987 227 E CA 0.793 57.078 56.400 -0.192 0.000 0.799 227 E CB -0.424 29.215 29.700 -0.103 0.000 0.752 227 E HN 0.148 nan 8.360 nan 0.000 0.449 228 I N 1.184 121.620 120.570 -0.223 0.000 2.142 228 I HA -0.268 3.907 4.170 0.008 0.000 0.240 228 I C 2.307 178.335 176.117 -0.149 0.000 1.078 228 I CA 1.420 62.601 61.300 -0.198 0.000 1.343 228 I CB -0.267 37.570 38.000 -0.272 0.000 1.046 228 I HN 0.154 nan 8.210 nan 0.000 0.405 229 E N 0.236 120.349 120.200 -0.144 0.000 2.153 229 E HA -0.298 4.057 4.350 0.008 0.000 0.194 229 E C 2.095 178.637 176.600 -0.096 0.000 0.988 229 E CA 1.007 57.353 56.400 -0.091 0.000 0.811 229 E CB -0.186 29.476 29.700 -0.064 0.000 0.746 229 E HN 0.536 nan 8.360 nan 0.000 0.466 230 Q N 0.640 120.360 119.800 -0.134 0.000 2.020 230 Q HA -0.157 4.188 4.340 0.008 0.000 0.202 230 Q C 2.266 178.175 176.000 -0.151 0.000 0.982 230 Q CA 1.863 57.583 55.803 -0.139 0.000 0.838 230 Q CB -0.299 28.330 28.738 -0.180 0.000 0.899 230 Q HN 0.281 nan 8.270 nan 0.000 0.423 231 G N 1.064 109.748 108.800 -0.193 0.000 2.418 231 G HA2 -0.224 3.741 3.960 0.008 0.000 0.217 231 G HA3 -0.224 3.741 3.960 0.008 0.000 0.217 231 G C 1.421 176.276 174.900 -0.075 0.000 1.158 231 G CA 0.892 45.901 45.100 -0.151 0.000 0.771 231 G HN 0.325 nan 8.290 nan 0.000 0.545 232 L N 0.618 121.804 121.223 -0.063 0.000 2.056 232 L HA -0.043 4.302 4.340 0.008 0.000 0.207 232 L C 3.161 180.000 176.870 -0.051 0.000 1.078 232 L CA 1.109 55.928 54.840 -0.035 0.000 0.749 232 L CB -0.517 41.532 42.059 -0.016 0.000 0.901 232 L HN 0.172 nan 8.230 nan 0.000 0.433 233 S N -0.149 115.512 115.700 -0.064 0.000 2.368 233 S HA -0.178 4.297 4.470 0.008 0.000 0.225 233 S C 1.521 176.077 174.600 -0.074 0.000 1.030 233 S CA 1.352 59.505 58.200 -0.078 0.000 0.999 233 S CB -0.278 62.885 63.200 -0.063 0.000 0.844 233 S HN 0.436 nan 8.310 nan 0.000 0.459 234 D N 0.743 121.105 120.400 -0.064 0.000 2.149 234 D HA -0.070 4.575 4.640 0.008 0.000 0.198 234 D C 2.005 178.280 176.300 -0.042 0.000 0.990 234 D CA 0.724 54.694 54.000 -0.051 0.000 0.839 234 D CB -0.565 40.205 40.800 -0.050 0.000 0.948 234 D HN 0.246 nan 8.370 nan 0.000 0.460 235 V N 0.717 120.608 119.914 -0.038 0.000 2.407 235 V HA -0.053 4.073 4.120 0.008 0.000 0.245 235 V C 2.037 178.108 176.094 -0.039 0.000 1.041 235 V CA 1.855 64.139 62.300 -0.026 0.000 1.040 235 V CB -0.255 31.561 31.823 -0.010 0.000 0.671 235 V HN 0.181 nan 8.190 nan 0.000 0.455 236 A N -1.461 121.320 122.820 -0.066 0.000 2.206 236 A HA -0.029 4.296 4.320 0.008 0.000 0.211 236 A C 1.223 178.730 177.584 -0.128 0.000 1.158 236 A CA 0.779 52.752 52.037 -0.106 0.000 0.761 236 A CB -0.415 18.470 19.000 -0.193 0.000 0.801 236 A HN 0.782 nan 8.150 nan 0.000 0.473 237 Q N -0.727 119.015 119.800 -0.096 0.000 2.457 237 Q HA -0.174 4.171 4.340 0.008 0.000 0.283 237 Q C -0.157 175.781 176.000 -0.104 0.000 1.234 237 Q CA 0.801 56.557 55.803 -0.078 0.000 0.877 237 Q CB -2.019 26.689 28.738 -0.049 0.000 1.250 237 Q HN 0.509 nan 8.270 nan 0.000 0.481 238 S N -0.694 114.910 115.700 -0.160 0.000 2.552 238 S HA 0.429 4.904 4.470 0.008 0.000 0.272 238 S C -1.534 172.959 174.600 -0.178 0.000 1.150 238 S CA -1.036 57.053 58.200 -0.184 0.000 0.849 238 S CB 1.532 64.539 63.200 -0.321 0.000 1.113 238 S HN 0.197 nan 8.310 nan 0.000 0.458 239 K N 2.584 122.934 120.400 -0.083 0.000 2.412 239 K HA 0.370 4.695 4.320 0.008 0.000 0.284 239 K C -1.059 175.540 176.600 -0.002 0.000 1.046 239 K CA 0.121 56.390 56.287 -0.030 0.000 0.999 239 K CB -0.089 32.421 32.500 0.016 0.000 0.941 239 K HN 0.361 nan 8.250 nan 0.000 0.474 240 V N 4.873 124.788 119.914 0.003 0.000 2.394 240 V HA 0.344 4.469 4.120 0.008 0.000 0.282 240 V C -0.191 175.951 176.094 0.080 0.000 1.031 240 V CA -0.666 61.682 62.300 0.079 0.000 0.881 240 V CB 1.739 33.587 31.823 0.041 0.000 0.982 240 V HN 0.821 nan 8.190 nan 0.000 0.451 241 T N 4.957 119.577 114.554 0.111 0.000 2.772 241 T HA 0.581 4.936 4.350 0.008 0.000 0.288 241 T C -0.185 174.568 174.700 0.088 0.000 0.994 241 T CA -0.353 61.802 62.100 0.091 0.000 0.951 241 T CB 1.365 70.287 68.868 0.091 0.000 0.933 241 T HN 0.672 nan 8.240 nan 0.000 0.447 242 V N 0.820 120.783 119.914 0.081 0.000 3.177 242 V HA 0.920 5.045 4.120 0.008 0.000 0.319 242 V C -0.069 176.091 176.094 0.110 0.000 1.125 242 V CA -0.961 61.393 62.300 0.090 0.000 1.029 242 V CB 2.032 33.901 31.823 0.077 0.000 1.119 242 V HN 0.703 nan 8.190 nan 0.000 0.452 243 S N 1.255 117.028 115.700 0.122 0.000 2.498 243 S HA 0.727 5.202 4.470 0.008 0.000 0.317 243 S C -1.318 173.391 174.600 0.182 0.000 1.090 243 S CA -0.436 57.837 58.200 0.123 0.000 1.089 243 S CB 0.508 63.759 63.200 0.084 0.000 0.997 243 S HN 1.045 nan 8.310 nan 0.000 0.470 244 F N 4.224 124.161 119.950 -0.022 0.000 2.539 244 F HA 0.573 5.105 4.527 0.009 0.000 0.328 244 F C -0.790 174.922 175.800 -0.146 0.000 1.148 244 F CA -0.275 57.675 58.000 -0.083 0.000 0.940 244 F CB 1.779 40.716 39.000 -0.104 0.000 1.194 244 F HN 0.427 nan 8.300 nan 0.000 0.438 245 T N 7.709 121.825 114.554 -0.730 0.000 2.833 245 T HA 0.413 4.768 4.350 0.008 0.000 0.297 245 T C -2.827 171.259 174.700 -1.023 0.000 1.015 245 T CA -1.348 60.286 62.100 -0.777 0.000 0.963 245 T CB 1.577 70.241 68.868 -0.339 0.000 0.955 245 T HN 0.266 nan 8.240 nan 0.000 0.449 246 P HA 0.475 nan 4.420 nan 0.000 0.276 246 P C -0.847 175.837 177.300 -1.026 0.000 1.244 246 P CA -0.489 61.826 63.100 -1.308 0.000 0.801 246 P CB 0.528 31.133 31.700 -1.825 0.000 1.006 247 H N -0.125 118.769 119.070 -0.293 0.000 2.865 247 H HA 0.456 5.017 4.556 0.009 0.000 0.362 247 H C -1.118 174.422 175.328 0.353 0.000 1.114 247 H CA -0.710 55.368 56.048 0.049 0.000 1.208 247 H CB 1.027 30.792 29.762 0.005 0.000 1.727 247 H HN 0.196 nan 8.280 nan 0.000 0.534 248 L N 3.502 125.014 121.223 0.481 0.000 2.265 248 L HA 0.365 4.710 4.340 0.008 0.000 0.288 248 L C -0.852 176.114 176.870 0.158 0.000 1.058 248 L CA -0.266 54.747 54.840 0.288 0.000 0.809 248 L CB 0.290 42.393 42.059 0.074 0.000 1.179 248 L HN 0.582 nan 8.230 nan 0.000 0.429 249 M N 7.361 127.032 119.600 0.118 0.000 2.318 249 M HA 0.400 4.885 4.480 0.008 0.000 0.347 249 M C -2.136 174.167 176.300 0.006 0.000 1.175 249 M CA -2.271 53.064 55.300 0.058 0.000 1.075 249 M CB 1.164 33.793 32.600 0.048 0.000 1.614 249 M HN 0.369 nan 8.290 nan 0.000 0.456 250 P HA 0.220 nan 4.420 nan 0.000 0.237 250 P C -1.175 176.095 177.300 -0.051 0.000 1.788 250 P CA 0.096 63.159 63.100 -0.061 0.000 1.061 250 P CB -0.543 31.114 31.700 -0.071 0.000 1.967 251 M N -0.781 118.793 119.600 -0.043 0.000 2.643 251 M HA 0.381 4.866 4.480 0.008 0.000 0.276 251 M C -0.349 175.923 176.300 -0.047 0.000 1.200 251 M CA -0.894 54.382 55.300 -0.040 0.000 0.863 251 M CB 1.022 33.592 32.600 -0.051 0.000 1.711 251 M HN -0.275 nan 8.290 nan 0.000 0.492 252 I N 0.369 120.905 120.570 -0.056 0.000 2.188 252 I HA 0.055 4.230 4.170 0.008 0.000 0.237 252 I C 1.008 177.063 176.117 -0.103 0.000 1.073 252 I CA 0.907 62.155 61.300 -0.087 0.000 1.359 252 I CB -0.138 37.797 38.000 -0.110 0.000 1.083 252 I HN 0.640 nan 8.210 nan 0.000 0.412 253 R N 0.425 120.865 120.500 -0.100 0.000 2.758 253 R HA 0.639 4.984 4.340 0.008 0.000 0.265 253 R C -0.601 175.647 176.300 -0.086 0.000 1.016 253 R CA -0.264 55.776 56.100 -0.100 0.000 1.040 253 R CB 1.661 31.898 30.300 -0.105 0.000 1.152 253 R HN 0.355 nan 8.270 nan 0.000 0.503 254 G N 1.055 109.807 108.800 -0.081 0.000 2.697 254 G HA2 0.096 4.062 3.960 0.008 0.000 0.684 254 G HA3 0.096 4.062 3.960 0.008 0.000 0.684 254 G C -1.215 173.655 174.900 -0.051 0.000 1.274 254 G CA -0.799 44.257 45.100 -0.072 0.000 0.806 254 G HN 0.533 nan 8.290 nan 0.000 0.644 255 M N 1.477 121.058 119.600 -0.032 0.000 2.365 255 M HA 0.733 5.218 4.480 0.008 0.000 0.287 255 M C -1.351 174.980 176.300 0.053 0.000 1.154 255 M CA -0.747 54.556 55.300 0.005 0.000 0.941 255 M CB 2.160 34.724 32.600 -0.060 0.000 1.704 255 M HN 0.920 nan 8.290 nan 0.000 0.479 256 Q N 2.413 122.281 119.800 0.113 0.000 2.315 256 Q HA 0.610 4.955 4.340 0.008 0.000 0.273 256 Q C -1.938 174.158 176.000 0.159 0.000 1.053 256 Q CA -0.517 55.352 55.803 0.111 0.000 0.817 256 Q CB 2.659 31.440 28.738 0.071 0.000 1.326 256 Q HN 0.774 nan 8.270 nan 0.000 0.423 257 S N 1.855 117.638 115.700 0.138 0.000 2.478 257 S HA 0.471 4.946 4.470 0.008 0.000 0.312 257 S C -1.094 173.527 174.600 0.036 0.000 1.094 257 S CA -0.427 57.852 58.200 0.133 0.000 1.081 257 S CB 1.699 65.000 63.200 0.169 0.000 1.007 257 S HN 0.577 nan 8.310 nan 0.000 0.475 258 T N 4.258 118.795 114.554 -0.029 0.000 2.753 258 T HA 0.457 4.812 4.350 0.008 0.000 0.297 258 T C -0.069 174.430 174.700 -0.335 0.000 0.981 258 T CA -0.251 61.730 62.100 -0.199 0.000 0.956 258 T CB -0.114 68.629 68.868 -0.207 0.000 0.936 258 T HN 0.434 nan 8.240 nan 0.000 0.463 259 I N 3.826 124.202 120.570 -0.323 0.000 2.321 259 I HA 0.328 4.503 4.170 0.008 0.000 0.291 259 I C -0.825 175.094 176.117 -0.331 0.000 0.998 259 I CA -0.968 60.200 61.300 -0.220 0.000 1.227 259 I CB 0.859 38.837 38.000 -0.038 0.000 1.368 259 I HN 0.568 nan 8.210 nan 0.000 0.466 260 Y N 6.242 126.579 120.300 0.062 0.000 2.434 260 Y HA 0.480 5.035 4.550 0.007 0.000 0.341 260 Y C 0.257 176.188 175.900 0.053 0.000 0.965 260 Y CA -0.887 57.245 58.100 0.052 0.000 1.205 260 Y CB 1.174 39.655 38.460 0.035 0.000 1.121 260 Y HN 0.352 nan 8.280 nan 0.000 0.507 261 V N -0.349 119.662 119.914 0.163 0.000 3.046 261 V HA 0.617 4.742 4.120 0.008 0.000 0.316 261 V C -0.609 175.544 176.094 0.099 0.000 1.104 261 V CA -1.227 61.143 62.300 0.117 0.000 1.006 261 V CB 2.276 34.152 31.823 0.088 0.000 1.058 261 V HN 0.664 nan 8.190 nan 0.000 0.440 262 E N 2.030 122.273 120.200 0.072 0.000 2.134 262 E HA 0.503 4.858 4.350 0.008 0.000 0.278 262 E C -0.585 176.043 176.600 0.047 0.000 0.959 262 E CA -0.632 55.800 56.400 0.053 0.000 0.783 262 E CB 1.452 31.171 29.700 0.031 0.000 1.095 262 E HN 0.728 nan 8.360 nan 0.000 0.399 263 M N 2.348 121.976 119.600 0.047 0.000 2.241 263 M HA 0.275 4.760 4.480 0.008 0.000 0.335 263 M C 0.370 176.689 176.300 0.032 0.000 1.122 263 M CA -0.295 55.030 55.300 0.042 0.000 1.164 263 M CB 1.081 33.707 32.600 0.043 0.000 1.459 263 M HN 0.539 nan 8.290 nan 0.000 0.461 264 A N 3.083 125.921 122.820 0.031 0.000 2.386 264 A HA 0.411 4.737 4.320 0.008 0.000 0.246 264 A C -2.372 175.225 177.584 0.022 0.000 1.089 264 A CA -1.170 50.883 52.037 0.026 0.000 0.790 264 A CB -0.821 18.196 19.000 0.029 0.000 1.042 264 A HN 0.470 nan 8.150 nan 0.000 0.497 265 P HA 0.216 nan 4.420 nan 0.000 0.262 265 P C 1.029 178.339 177.300 0.016 0.000 1.182 265 P CA 1.963 65.072 63.100 0.015 0.000 0.761 265 P CB 0.487 32.194 31.700 0.013 0.000 0.795 266 G N 1.421 110.230 108.800 0.015 0.000 2.245 266 G HA2 -0.260 3.706 3.960 0.008 0.000 0.264 266 G HA3 -0.260 3.706 3.960 0.008 0.000 0.264 266 G C 0.222 175.132 174.900 0.017 0.000 0.985 266 G CA 0.100 45.209 45.100 0.015 0.000 0.625 266 G HN 0.540 nan 8.290 nan 0.000 0.536 267 V N 1.957 121.883 119.914 0.020 0.000 2.555 267 V HA 0.497 4.623 4.120 0.008 0.000 0.286 267 V C 1.015 177.125 176.094 0.026 0.000 1.044 267 V CA -0.013 62.301 62.300 0.023 0.000 1.026 267 V CB 1.110 32.949 31.823 0.026 0.000 0.981 267 V HN 0.455 nan 8.190 nan 0.000 0.480 268 R N 1.977 122.492 120.500 0.025 0.000 2.856 268 R HA 0.400 4.745 4.340 0.008 0.000 0.258 268 R C 1.484 177.803 176.300 0.032 0.000 1.066 268 R CA -0.050 56.066 56.100 0.026 0.000 1.045 268 R CB 1.016 31.328 30.300 0.019 0.000 1.178 268 R HN 0.823 nan 8.270 nan 0.000 0.499 269 T N -1.626 112.948 114.554 0.032 0.000 2.803 269 T HA -0.158 4.198 4.350 0.008 0.000 0.269 269 T C 1.192 175.915 174.700 0.039 0.000 1.052 269 T CA 1.397 63.519 62.100 0.036 0.000 1.136 269 T CB -0.148 68.736 68.868 0.027 0.000 0.864 269 T HN 0.519 nan 8.240 nan 0.000 0.467 270 E N 1.740 121.954 120.200 0.023 0.000 2.118 270 E HA -0.109 4.246 4.350 0.008 0.000 0.195 270 E C 2.121 178.764 176.600 0.070 0.000 0.992 270 E CA 1.473 57.893 56.400 0.034 0.000 0.804 270 E CB -0.382 29.324 29.700 0.010 0.000 0.741 270 E HN 0.631 nan 8.360 nan 0.000 0.458 271 D N 0.176 120.604 120.400 0.047 0.000 2.117 271 D HA -0.106 4.539 4.640 0.008 0.000 0.198 271 D C 2.059 178.383 176.300 0.040 0.000 0.982 271 D CA 0.764 54.787 54.000 0.038 0.000 0.828 271 D CB -0.137 40.679 40.800 0.026 0.000 0.967 271 D HN 0.207 nan 8.370 nan 0.000 0.464 272 L N 0.545 121.799 121.223 0.051 0.000 2.046 272 L HA -0.181 4.164 4.340 0.008 0.000 0.208 272 L C 2.661 179.559 176.870 0.047 0.000 1.077 272 L CA 1.118 55.986 54.840 0.047 0.000 0.747 272 L CB -0.786 41.307 42.059 0.057 0.000 0.896 272 L HN 0.208 nan 8.230 nan 0.000 0.432 273 H N 0.301 119.360 119.070 -0.018 0.000 2.319 273 H HA -0.230 4.332 4.556 0.008 0.000 0.299 273 H C 2.296 177.612 175.328 -0.020 0.000 1.092 273 H CA 2.222 58.252 56.048 -0.030 0.000 1.302 273 H CB 0.278 30.006 29.762 -0.056 0.000 1.373 273 H HN 0.257 nan 8.280 nan 0.000 0.497 274 Q N 0.700 120.502 119.800 0.003 0.000 2.084 274 Q HA -0.166 4.179 4.340 0.008 0.000 0.202 274 Q C 2.461 178.408 176.000 -0.088 0.000 0.978 274 Q CA 1.978 57.755 55.803 -0.044 0.000 0.844 274 Q CB -0.273 28.478 28.738 0.022 0.000 0.898 274 Q HN 0.357 nan 8.270 nan 0.000 0.426 275 Q N -0.228 119.535 119.800 -0.061 0.000 2.084 275 Q HA -0.079 4.266 4.340 0.008 0.000 0.202 275 Q C 1.918 177.850 176.000 -0.112 0.000 0.978 275 Q CA 1.678 57.438 55.803 -0.072 0.000 0.844 275 Q CB -0.359 28.353 28.738 -0.044 0.000 0.898 275 Q HN 0.543 nan 8.270 nan 0.000 0.426 276 L N -0.089 121.071 121.223 -0.104 0.000 2.056 276 L HA -0.142 4.203 4.340 0.008 0.000 0.207 276 L C 2.530 179.346 176.870 -0.089 0.000 1.078 276 L CA 1.479 56.276 54.840 -0.072 0.000 0.749 276 L CB -0.463 41.592 42.059 -0.007 0.000 0.901 276 L HN 0.231 nan 8.230 nan 0.000 0.433 277 K N -0.410 119.871 120.400 -0.199 0.000 2.057 277 K HA -0.163 4.162 4.320 0.008 0.000 0.207 277 K C 2.009 178.552 176.600 -0.095 0.000 1.049 277 K CA 1.798 57.980 56.287 -0.175 0.000 0.931 277 K CB 0.025 32.355 32.500 -0.282 0.000 0.714 277 K HN 0.202 nan 8.250 nan 0.000 0.440 278 T N 0.083 114.572 114.554 -0.109 0.000 2.770 278 T HA -0.064 4.291 4.350 0.008 0.000 0.263 278 T C 1.884 176.508 174.700 -0.127 0.000 1.039 278 T CA 1.521 63.566 62.100 -0.092 0.000 1.142 278 T CB -0.134 68.684 68.868 -0.083 0.000 0.868 278 T HN 0.194 nan 8.240 nan 0.000 0.435 279 S N 0.384 115.950 115.700 -0.223 0.000 2.419 279 S HA -0.056 4.419 4.470 0.008 0.000 0.233 279 S C 0.887 175.197 174.600 -0.482 0.000 1.016 279 S CA 0.988 58.942 58.200 -0.409 0.000 0.974 279 S CB -0.229 62.585 63.200 -0.643 0.000 0.786 279 S HN 0.561 nan 8.310 nan 0.000 0.492 280 Y N 0.978 121.267 120.300 -0.019 0.000 2.641 280 Y HA 0.233 4.789 4.550 0.009 0.000 0.248 280 Y C 1.740 177.631 175.900 -0.015 0.000 1.170 280 Y CA -1.136 56.961 58.100 -0.005 0.000 1.201 280 Y CB -0.488 37.976 38.460 0.007 0.000 1.232 280 Y HN 0.362 nan 8.280 nan 0.000 0.537 281 E N -0.134 120.112 120.200 0.076 0.000 2.130 281 E HA -0.218 4.137 4.350 0.008 0.000 0.196 281 E C 0.200 176.821 176.600 0.035 0.000 0.998 281 E CA 1.947 58.369 56.400 0.036 0.000 0.806 281 E CB -0.132 29.567 29.700 -0.001 0.000 0.738 281 E HN 0.276 nan 8.360 nan 0.000 0.459 282 D N 0.875 121.300 120.400 0.042 0.000 2.368 282 D HA 0.088 4.734 4.640 0.008 0.000 0.218 282 D C -0.371 175.951 176.300 0.037 0.000 1.112 282 D CA 0.108 54.124 54.000 0.027 0.000 0.834 282 D CB 0.322 41.131 40.800 0.016 0.000 0.953 282 D HN 0.164 nan 8.370 nan 0.000 0.505 283 E N 1.149 121.397 120.200 0.079 0.000 2.167 283 E HA 0.033 4.388 4.350 0.008 0.000 0.284 283 E C 1.041 177.641 176.600 -0.001 0.000 1.016 283 E CA -0.110 56.337 56.400 0.079 0.000 0.817 283 E CB 2.247 32.064 29.700 0.195 0.000 1.080 283 E HN 0.035 nan 8.360 nan 0.000 0.397 284 E N 2.826 122.945 120.200 -0.134 0.000 2.051 284 E HA -0.178 4.177 4.350 0.008 0.000 0.192 284 E C 0.720 177.185 176.600 -0.225 0.000 0.991 284 E CA 1.617 57.833 56.400 -0.307 0.000 0.799 284 E CB -0.077 29.197 29.700 -0.710 0.000 0.748 284 E HN 0.455 nan 8.360 nan 0.000 0.449 285 F N -0.364 119.655 119.950 0.115 0.000 2.789 285 F HA 0.213 4.745 4.527 0.008 0.000 0.300 285 F C 0.203 176.075 175.800 0.120 0.000 1.132 285 F CA -0.011 58.040 58.000 0.086 0.000 1.404 285 F CB 0.434 39.364 39.000 -0.116 0.000 1.114 285 F HN -0.199 nan 8.300 nan 0.000 0.584 286 V N 2.083 122.087 119.914 0.150 0.000 2.350 286 V HA 0.342 4.467 4.120 0.008 0.000 0.285 286 V C -0.339 175.769 176.094 0.024 0.000 1.014 286 V CA -0.985 61.298 62.300 -0.029 0.000 0.831 286 V CB 1.268 32.794 31.823 -0.494 0.000 1.000 286 V HN -0.136 nan 8.190 nan 0.000 0.433 287 K N 3.885 124.341 120.400 0.093 0.000 2.235 287 K HA 0.598 4.923 4.320 0.008 0.000 0.266 287 K C -0.746 175.848 176.600 -0.008 0.000 0.980 287 K CA -0.649 55.650 56.287 0.020 0.000 0.849 287 K CB 2.402 34.852 32.500 -0.084 0.000 1.098 287 K HN 0.379 nan 8.250 nan 0.000 0.445 288 V N 5.252 125.159 119.914 -0.013 0.000 2.350 288 V HA 0.278 4.403 4.120 0.008 0.000 0.276 288 V C 0.543 176.619 176.094 -0.029 0.000 1.028 288 V CA -0.768 61.524 62.300 -0.014 0.000 0.860 288 V CB 0.606 32.404 31.823 -0.041 0.000 0.990 288 V HN 0.533 nan 8.190 nan 0.000 0.453 289 L N 3.128 124.338 121.223 -0.022 0.000 2.466 289 L HA 0.426 4.771 4.340 0.008 0.000 0.257 289 L C 0.335 177.241 176.870 0.061 0.000 1.189 289 L CA -0.763 54.059 54.840 -0.030 0.000 0.813 289 L CB 0.384 42.409 42.059 -0.056 0.000 1.118 289 L HN 0.485 nan 8.230 nan 0.000 0.471 290 D N 0.741 121.148 120.400 0.012 0.000 2.399 290 D HA 0.054 4.699 4.640 0.008 0.000 0.241 290 D C -0.008 176.185 176.300 -0.179 0.000 1.133 290 D CA 0.008 53.994 54.000 -0.022 0.000 0.890 290 D CB 0.519 41.283 40.800 -0.060 0.000 1.201 290 D HN 0.399 nan 8.370 nan 0.000 0.432 291 E N 0.045 119.988 120.200 -0.428 0.000 2.568 291 E HA 0.163 4.519 4.350 0.008 0.000 0.262 291 E C 1.164 177.576 176.600 -0.314 0.000 0.961 291 E CA 0.778 56.893 56.400 -0.475 0.000 0.945 291 E CB 0.301 29.679 29.700 -0.536 0.000 0.924 291 E HN 0.711 nan 8.360 nan 0.000 0.467 292 G N 1.822 110.379 108.800 -0.404 0.000 2.241 292 G HA2 -0.292 3.673 3.960 0.008 0.000 0.244 292 G HA3 -0.292 3.673 3.960 0.008 0.000 0.244 292 G C 0.298 175.234 174.900 0.060 0.000 0.998 292 G CA 0.086 45.120 45.100 -0.110 0.000 0.621 292 G HN 0.456 nan 8.290 nan 0.000 0.519 293 V N 1.940 121.817 119.914 -0.061 0.000 2.488 293 V HA 0.463 4.588 4.120 0.008 0.000 0.277 293 V C 0.903 177.126 176.094 0.215 0.000 1.046 293 V CA -0.431 61.902 62.300 0.055 0.000 0.986 293 V CB 1.632 33.446 31.823 -0.015 0.000 0.989 293 V HN 0.293 nan 8.190 nan 0.000 0.475 294 V N 8.616 128.691 119.914 0.268 0.000 2.385 294 V HA 0.282 4.407 4.120 0.008 0.000 0.269 294 V C -1.486 174.714 176.094 0.177 0.000 1.043 294 V CA -1.264 61.218 62.300 0.303 0.000 0.906 294 V CB 1.113 33.026 31.823 0.150 0.000 0.995 294 V HN 0.803 nan 8.190 nan 0.000 0.467 295 P HA 0.414 nan 4.420 nan 0.000 0.274 295 P C -0.793 176.590 177.300 0.139 0.000 1.237 295 P CA -0.581 62.621 63.100 0.169 0.000 0.793 295 P CB 1.137 32.958 31.700 0.202 0.000 0.977 296 R N -0.095 120.490 120.500 0.141 0.000 2.628 296 R HA 0.261 4.606 4.340 0.008 0.000 0.288 296 R C 1.378 177.778 176.300 0.166 0.000 0.980 296 R CA -0.410 55.799 56.100 0.182 0.000 0.891 296 R CB 1.580 31.980 30.300 0.166 0.000 1.188 296 R HN 0.526 nan 8.270 nan 0.000 0.450 297 T N -1.754 112.878 114.554 0.130 0.000 2.881 297 T HA -0.162 4.193 4.350 0.008 0.000 0.270 297 T C 1.197 175.902 174.700 0.009 0.000 1.068 297 T CA 1.412 63.515 62.100 0.004 0.000 1.131 297 T CB -0.262 68.561 68.868 -0.076 0.000 0.871 297 T HN 0.637 nan 8.240 nan 0.000 0.479 298 H N 2.102 121.192 119.070 0.033 0.000 2.422 298 H HA 0.046 4.606 4.556 0.007 0.000 0.298 298 H C 2.174 177.514 175.328 0.021 0.000 1.098 298 H CA 1.462 57.569 56.048 0.099 0.000 1.315 298 H CB -0.525 29.343 29.762 0.177 0.000 1.382 298 H HN 0.394 nan 8.280 nan 0.000 0.523 299 N N 0.505 119.233 118.700 0.047 0.000 2.512 299 N HA -0.059 4.687 4.740 0.008 0.000 0.183 299 N C 1.270 176.736 175.510 -0.073 0.000 1.073 299 N CA 1.130 54.143 53.050 -0.062 0.000 0.911 299 N CB 0.386 38.862 38.487 -0.019 0.000 0.964 299 N HN 0.465 nan 8.380 nan 0.000 0.447 300 V N -2.737 117.123 119.914 -0.090 0.000 3.477 300 V HA 0.304 4.429 4.120 0.008 0.000 0.297 300 V C 0.786 176.882 176.094 0.003 0.000 1.433 300 V CA -0.525 61.719 62.300 -0.093 0.000 1.052 300 V CB -0.270 31.434 31.823 -0.198 0.000 0.895 300 V HN -0.097 nan 8.190 nan 0.000 0.438 301 R N 1.942 122.457 120.500 0.025 0.000 2.486 301 R HA 0.335 4.680 4.340 0.008 0.000 0.303 301 R C 1.383 177.703 176.300 0.033 0.000 0.958 301 R CA 1.470 57.585 56.100 0.025 0.000 1.077 301 R CB -0.261 30.079 30.300 0.067 0.000 0.921 301 R HN 0.968 nan 8.270 nan 0.000 0.406 302 G N 2.483 111.275 108.800 -0.014 0.000 2.143 302 G HA2 -0.306 3.659 3.960 0.008 0.000 0.248 302 G HA3 -0.306 3.659 3.960 0.008 0.000 0.248 302 G C -0.201 174.693 174.900 -0.011 0.000 0.991 302 G CA 0.389 45.470 45.100 -0.030 0.000 0.689 302 G HN 0.865 nan 8.290 nan 0.000 0.522 303 S N -1.850 113.859 115.700 0.014 0.000 2.704 303 S HA 0.679 5.154 4.470 0.008 0.000 0.296 303 S C 0.177 174.735 174.600 -0.070 0.000 1.138 303 S CA -0.038 58.197 58.200 0.058 0.000 0.875 303 S CB 1.807 65.186 63.200 0.298 0.000 1.151 303 S HN 0.300 nan 8.310 nan 0.000 0.500 304 N N -0.870 117.702 118.700 -0.214 0.000 2.276 304 N HA 0.283 5.028 4.740 0.008 0.000 0.212 304 N C -1.303 174.002 175.510 -0.341 0.000 1.127 304 N CA -0.242 52.565 53.050 -0.406 0.000 0.834 304 N CB -0.259 37.770 38.487 -0.764 0.000 1.014 304 N HN 0.555 nan 8.380 nan 0.000 0.491 305 Y N -0.497 119.843 120.300 0.068 0.000 2.307 305 Y HA 0.364 4.919 4.550 0.008 0.000 0.324 305 Y C 0.490 176.372 175.900 -0.030 0.000 1.238 305 Y CA -0.990 57.175 58.100 0.108 0.000 1.280 305 Y CB 0.889 39.407 38.460 0.097 0.000 1.248 305 Y HN -0.052 nan 8.280 nan 0.000 0.508 306 C N 3.623 123.053 119.300 0.215 0.000 2.364 306 C HA 0.541 5.006 4.460 0.008 0.000 0.324 306 C C -0.978 174.146 174.990 0.225 0.000 1.234 306 C CA -0.522 58.554 59.018 0.097 0.000 1.417 306 C CB -0.789 26.970 27.740 0.032 0.000 2.101 306 C HN 0.930 nan 8.230 nan 0.000 0.466 307 H N 5.900 125.004 119.070 0.056 0.000 2.469 307 H HA 0.668 5.228 4.556 0.008 0.000 0.342 307 H C -0.053 175.299 175.328 0.040 0.000 1.115 307 H CA -0.617 55.454 56.048 0.038 0.000 1.204 307 H CB 1.773 31.556 29.762 0.035 0.000 1.492 307 H HN 0.826 nan 8.280 nan 0.000 0.499 308 M N 1.031 120.721 119.600 0.149 0.000 2.550 308 M HA 0.652 5.137 4.480 0.008 0.000 0.292 308 M C -1.207 175.146 176.300 0.088 0.000 1.221 308 M CA -0.854 54.515 55.300 0.115 0.000 0.873 308 M CB 2.734 35.385 32.600 0.086 0.000 1.727 308 M HN 0.411 nan 8.290 nan 0.000 0.459 309 S N 0.910 116.671 115.700 0.102 0.000 2.556 309 S HA 0.824 5.299 4.470 0.008 0.000 0.271 309 S C -1.690 172.875 174.600 -0.058 0.000 1.135 309 S CA -0.569 57.622 58.200 -0.016 0.000 0.858 309 S CB 2.272 65.436 63.200 -0.060 0.000 1.114 309 S HN 0.678 nan 8.310 nan 0.000 0.468 310 V N 3.828 123.584 119.914 -0.263 0.000 2.628 310 V HA 0.742 4.867 4.120 0.008 0.000 0.306 310 V C -1.260 174.549 176.094 -0.475 0.000 1.045 310 V CA -0.455 61.752 62.300 -0.154 0.000 0.905 310 V CB 1.185 33.006 31.823 -0.003 0.000 0.997 310 V HN 0.786 nan 8.190 nan 0.000 0.436 311 F N 3.851 123.817 119.950 0.027 0.000 2.599 311 F HA 0.669 5.202 4.527 0.010 0.000 0.311 311 F C -2.508 173.309 175.800 0.027 0.000 1.076 311 F CA -2.542 55.469 58.000 0.018 0.000 0.937 311 F CB 2.182 41.192 39.000 0.016 0.000 1.282 311 F HN 0.267 nan 8.300 nan 0.000 0.460 312 P HA 0.092 nan 4.420 nan 0.000 0.278 312 P C -1.109 176.278 177.300 0.147 0.000 1.238 312 P CA -0.125 63.058 63.100 0.138 0.000 0.794 312 P CB 1.574 33.330 31.700 0.093 0.000 0.955 313 D N 1.460 121.934 120.400 0.123 0.000 2.253 313 D HA 0.083 4.728 4.640 0.008 0.000 0.249 313 D C 1.212 177.560 176.300 0.079 0.000 1.049 313 D CA -0.526 53.545 54.000 0.118 0.000 0.929 313 D CB 1.398 42.278 40.800 0.132 0.000 1.176 313 D HN 0.317 nan 8.370 nan 0.000 0.437 314 R N 2.773 123.310 120.500 0.062 0.000 2.120 314 R HA -0.018 4.327 4.340 0.008 0.000 0.234 314 R C 0.595 176.914 176.300 0.033 0.000 1.123 314 R CA 0.732 56.856 56.100 0.040 0.000 0.975 314 R CB -0.007 30.308 30.300 0.026 0.000 0.866 314 R HN 0.496 nan 8.270 nan 0.000 0.446 315 I N 4.480 125.071 120.570 0.034 0.000 2.436 315 I HA 0.107 4.282 4.170 0.008 0.000 0.289 315 I C -1.887 174.250 176.117 0.033 0.000 1.083 315 I CA -2.084 59.231 61.300 0.026 0.000 1.372 315 I CB 0.976 38.987 38.000 0.020 0.000 1.408 315 I HN 0.085 nan 8.210 nan 0.000 0.516 316 P HA -0.036 nan 4.420 nan 0.000 0.262 316 P C 0.824 178.142 177.300 0.029 0.000 1.182 316 P CA 0.699 63.815 63.100 0.027 0.000 0.761 316 P CB 0.755 32.467 31.700 0.019 0.000 0.795 317 G N 2.439 111.259 108.800 0.033 0.000 2.217 317 G HA2 -0.225 3.740 3.960 0.008 0.000 0.246 317 G HA3 -0.225 3.740 3.960 0.008 0.000 0.246 317 G C 0.321 175.248 174.900 0.045 0.000 0.990 317 G CA -0.271 44.849 45.100 0.034 0.000 0.627 317 G HN 0.609 nan 8.290 nan 0.000 0.522 318 R N 0.462 120.995 120.500 0.056 0.000 2.720 318 R HA 0.790 5.135 4.340 0.008 0.000 0.272 318 R C 0.012 176.370 176.300 0.095 0.000 0.991 318 R CA 0.212 56.359 56.100 0.078 0.000 1.010 318 R CB 1.693 32.045 30.300 0.087 0.000 1.141 318 R HN 0.595 nan 8.270 nan 0.000 0.494 319 A N 2.261 125.148 122.820 0.113 0.000 2.479 319 A HA 0.699 5.024 4.320 0.008 0.000 0.296 319 A C -1.031 176.635 177.584 0.138 0.000 1.121 319 A CA -0.738 51.373 52.037 0.122 0.000 0.743 319 A CB 1.309 20.367 19.000 0.098 0.000 1.323 319 A HN 0.613 nan 8.150 nan 0.000 0.415 320 I N 1.148 121.809 120.570 0.153 0.000 2.436 320 I HA 0.424 4.599 4.170 0.008 0.000 0.289 320 I C -1.096 175.115 176.117 0.157 0.000 1.010 320 I CA -0.250 61.097 61.300 0.079 0.000 1.098 320 I CB 1.763 39.796 38.000 0.055 0.000 1.266 320 I HN 0.456 nan 8.210 nan 0.000 0.434 321 I N 6.861 127.453 120.570 0.038 0.000 2.406 321 I HA 0.463 4.638 4.170 0.008 0.000 0.290 321 I C -0.485 175.670 176.117 0.063 0.000 0.999 321 I CA -0.475 60.886 61.300 0.102 0.000 1.124 321 I CB 1.963 40.003 38.000 0.068 0.000 1.289 321 I HN 0.357 nan 8.210 nan 0.000 0.441 322 I N 4.768 125.439 120.570 0.167 0.000 2.378 322 I HA 0.363 4.538 4.170 0.008 0.000 0.291 322 I C -0.129 176.064 176.117 0.126 0.000 0.992 322 I CA -0.286 61.087 61.300 0.122 0.000 1.154 322 I CB 1.911 40.016 38.000 0.174 0.000 1.315 322 I HN 0.465 nan 8.210 nan 0.000 0.448 323 S N 6.358 122.115 115.700 0.095 0.000 2.647 323 S HA 0.729 5.204 4.470 0.008 0.000 0.300 323 S C -0.848 173.803 174.600 0.085 0.000 1.129 323 S CA -0.554 57.702 58.200 0.093 0.000 1.029 323 S CB 1.268 64.516 63.200 0.080 0.000 1.007 323 S HN 0.466 nan 8.310 nan 0.000 0.484 324 V N 4.098 124.058 119.914 0.077 0.000 2.914 324 V HA 0.944 5.069 4.120 0.008 0.000 0.314 324 V C -0.556 175.541 176.094 0.004 0.000 1.084 324 V CA -0.866 61.462 62.300 0.046 0.000 0.963 324 V CB 1.311 33.161 31.823 0.044 0.000 1.025 324 V HN 1.023 nan 8.190 nan 0.000 0.432 325 I N -0.918 119.641 120.570 -0.017 0.000 3.229 325 I HA 0.631 4.806 4.170 0.008 0.000 0.313 325 I C -1.600 174.483 176.117 -0.057 0.000 1.317 325 I CA -0.681 60.592 61.300 -0.044 0.000 0.940 325 I CB 2.243 40.217 38.000 -0.044 0.000 1.315 325 I HN 0.683 nan 8.210 nan 0.000 0.484 326 D N 2.578 122.936 120.400 -0.070 0.000 2.313 326 D HA 0.142 4.787 4.640 0.008 0.000 0.239 326 D C 0.907 177.152 176.300 -0.091 0.000 1.142 326 D CA -0.261 53.692 54.000 -0.078 0.000 0.847 326 D CB 0.940 41.692 40.800 -0.081 0.000 1.082 326 D HN 0.709 nan 8.370 nan 0.000 0.480 327 N N 4.562 123.207 118.700 -0.092 0.000 2.258 327 N HA -0.202 4.544 4.740 0.008 0.000 0.187 327 N C 1.580 177.038 175.510 -0.087 0.000 1.012 327 N CA 0.851 53.842 53.050 -0.099 0.000 0.870 327 N CB -0.169 38.248 38.487 -0.116 0.000 0.977 327 N HN 0.497 nan 8.380 nan 0.000 0.434 328 L N 0.113 121.279 121.223 -0.095 0.000 2.341 328 L HA 0.054 4.400 4.340 0.008 0.000 0.214 328 L C 1.928 178.726 176.870 -0.120 0.000 1.115 328 L CA 0.122 54.904 54.840 -0.096 0.000 0.820 328 L CB 0.124 42.112 42.059 -0.117 0.000 0.944 328 L HN 0.001 nan 8.230 nan 0.000 0.452 329 V N -0.917 118.916 119.914 -0.135 0.000 3.064 329 V HA -0.023 4.102 4.120 0.008 0.000 0.215 329 V C 2.012 177.999 176.094 -0.179 0.000 1.167 329 V CA 0.579 62.777 62.300 -0.170 0.000 1.286 329 V CB -0.383 31.331 31.823 -0.181 0.000 1.103 329 V HN 0.113 nan 8.190 nan 0.000 0.510 330 K N 1.688 121.978 120.400 -0.182 0.000 2.280 330 K HA -0.037 4.288 4.320 0.008 0.000 0.202 330 K C 1.685 178.204 176.600 -0.135 0.000 1.047 330 K CA 1.485 57.659 56.287 -0.188 0.000 0.942 330 K CB -0.837 31.563 32.500 -0.167 0.000 0.739 330 K HN 0.501 nan 8.250 nan 0.000 0.457 331 G N -1.679 107.054 108.800 -0.111 0.000 2.880 331 G HA2 0.294 4.259 3.960 0.008 0.000 0.209 331 G HA3 0.294 4.259 3.960 0.008 0.000 0.209 331 G C 0.662 175.519 174.900 -0.072 0.000 1.157 331 G CA 0.548 45.596 45.100 -0.087 0.000 0.779 331 G HN 0.457 nan 8.290 nan 0.000 0.539 332 A N -0.541 122.226 122.820 -0.088 0.000 1.560 332 A HA 0.483 4.808 4.320 0.008 0.000 0.162 332 A C 1.955 179.479 177.584 -0.101 0.000 1.499 332 A CA 0.998 52.995 52.037 -0.067 0.000 2.670 332 A CB -0.825 18.154 19.000 -0.036 0.000 2.896 332 A HN 0.038 nan 8.150 nan 0.000 1.269 333 S N 0.766 116.390 115.700 -0.128 0.000 2.400 333 S HA -0.036 4.439 4.470 0.008 0.000 0.232 333 S C 1.869 176.339 174.600 -0.216 0.000 1.025 333 S CA 1.679 59.760 58.200 -0.198 0.000 0.993 333 S CB -0.537 62.533 63.200 -0.217 0.000 0.808 333 S HN 0.974 nan 8.310 nan 0.000 0.478 334 G N 0.916 109.595 108.800 -0.201 0.000 2.404 334 G HA2 -0.251 3.714 3.960 0.008 0.000 0.215 334 G HA3 -0.251 3.714 3.960 0.008 0.000 0.215 334 G C 1.279 176.046 174.900 -0.221 0.000 1.174 334 G CA 0.892 45.853 45.100 -0.231 0.000 0.780 334 G HN 0.530 nan 8.290 nan 0.000 0.537 335 Q N 0.133 119.817 119.800 -0.193 0.000 2.119 335 Q HA 0.087 4.432 4.340 0.008 0.000 0.201 335 Q C 2.738 178.700 176.000 -0.064 0.000 0.972 335 Q CA 1.476 57.186 55.803 -0.154 0.000 0.847 335 Q CB -0.315 28.337 28.738 -0.142 0.000 0.903 335 Q HN 0.391 nan 8.270 nan 0.000 0.433 336 A N 0.649 123.446 122.820 -0.039 0.000 1.883 336 A HA -0.198 4.127 4.320 0.008 0.000 0.217 336 A C 1.971 179.715 177.584 0.267 0.000 1.186 336 A CA 1.513 53.610 52.037 0.100 0.000 0.624 336 A CB -0.821 18.208 19.000 0.048 0.000 0.822 336 A HN 0.503 nan 8.150 nan 0.000 0.444 337 L N -0.326 120.966 121.223 0.116 0.000 2.093 337 L HA -0.139 4.206 4.340 0.008 0.000 0.208 337 L C 2.455 179.460 176.870 0.224 0.000 1.085 337 L CA 2.482 57.481 54.840 0.264 0.000 0.755 337 L CB -0.781 41.336 42.059 0.097 0.000 0.904 337 L HN 0.598 nan 8.230 nan 0.000 0.435 338 Q N -0.735 119.106 119.800 0.069 0.000 2.096 338 Q HA -0.234 4.112 4.340 0.008 0.000 0.204 338 Q C 1.850 177.917 176.000 0.111 0.000 0.982 338 Q CA 1.907 57.739 55.803 0.048 0.000 0.850 338 Q CB -0.006 28.682 28.738 -0.084 0.000 0.901 338 Q HN 0.603 nan 8.270 nan 0.000 0.422 339 N N 0.281 119.041 118.700 0.101 0.000 2.171 339 N HA -0.138 4.608 4.740 0.008 0.000 0.184 339 N C 1.727 177.309 175.510 0.120 0.000 1.021 339 N CA 0.730 53.834 53.050 0.090 0.000 0.854 339 N CB -0.290 38.226 38.487 0.050 0.000 0.994 339 N HN 0.200 nan 8.380 nan 0.000 0.426 340 L N 2.025 123.348 121.223 0.167 0.000 2.083 340 L HA -0.061 4.284 4.340 0.008 0.000 0.209 340 L C 1.686 178.722 176.870 0.276 0.000 1.083 340 L CA 1.415 56.324 54.840 0.115 0.000 0.752 340 L CB -0.735 41.327 42.059 0.006 0.000 0.899 340 L HN 0.062 nan 8.230 nan 0.000 0.433 341 N N 0.395 119.327 118.700 0.387 0.000 2.018 341 N HA -0.240 4.506 4.740 0.008 0.000 0.196 341 N C 1.935 177.659 175.510 0.358 0.000 1.043 341 N CA 2.372 55.681 53.050 0.431 0.000 0.856 341 N CB -0.512 38.155 38.487 0.301 0.000 1.042 341 N HN 0.681 nan 8.380 nan 0.000 0.423 342 I N -2.013 118.696 120.570 0.231 0.000 2.493 342 I HA -0.107 4.068 4.170 0.008 0.000 0.254 342 I C 2.019 178.219 176.117 0.139 0.000 1.160 342 I CA 1.073 62.474 61.300 0.169 0.000 1.445 342 I CB -0.382 37.690 38.000 0.120 0.000 1.086 342 I HN -0.028 nan 8.210 nan 0.000 0.433 343 M N 0.939 120.614 119.600 0.126 0.000 2.229 343 M HA -0.041 4.444 4.480 0.008 0.000 0.264 343 M C 1.820 178.175 176.300 0.091 0.000 1.063 343 M CA 1.693 57.035 55.300 0.070 0.000 1.114 343 M CB -0.115 32.495 32.600 0.016 0.000 1.387 343 M HN 0.286 nan 8.290 nan 0.000 0.420 344 L N -0.869 120.471 121.223 0.196 0.000 2.607 344 L HA 0.243 4.588 4.340 0.008 0.000 0.228 344 L C 1.137 178.171 176.870 0.273 0.000 1.123 344 L CA 0.050 55.055 54.840 0.275 0.000 0.890 344 L CB -0.180 42.141 42.059 0.436 0.000 1.103 344 L HN 0.581 nan 8.230 nan 0.000 0.468 345 G N -0.886 108.021 108.800 0.178 0.000 2.143 345 G HA2 -0.312 3.653 3.960 0.008 0.000 0.249 345 G HA3 -0.312 3.653 3.960 0.008 0.000 0.249 345 G C -0.109 174.756 174.900 -0.059 0.000 0.981 345 G CA -0.193 44.921 45.100 0.024 0.000 0.665 345 G HN 0.252 nan 8.290 nan 0.000 0.528 346 Y N 0.038 120.399 120.300 0.103 0.000 2.432 346 Y HA 0.561 5.116 4.550 0.009 0.000 0.322 346 Y C -1.778 174.158 175.900 0.061 0.000 1.246 346 Y CA -2.500 55.640 58.100 0.068 0.000 1.268 346 Y CB 0.765 39.276 38.460 0.085 0.000 1.276 346 Y HN -0.065 nan 8.280 nan 0.000 0.499 347 P HA -0.016 nan 4.420 nan 0.000 0.264 347 P C 0.499 177.887 177.300 0.146 0.000 1.193 347 P CA 0.283 63.457 63.100 0.122 0.000 0.763 347 P CB 0.643 32.393 31.700 0.083 0.000 0.810 348 E N 2.176 122.461 120.200 0.141 0.000 2.097 348 E HA -0.236 4.119 4.350 0.008 0.000 0.196 348 E C 1.168 177.899 176.600 0.218 0.000 1.000 348 E CA 1.958 58.464 56.400 0.176 0.000 0.804 348 E CB -0.099 29.704 29.700 0.173 0.000 0.740 348 E HN 0.558 nan 8.360 nan 0.000 0.454 349 T N -1.897 112.776 114.554 0.198 0.000 3.148 349 T HA 0.047 4.402 4.350 0.008 0.000 0.253 349 T C 0.636 175.408 174.700 0.120 0.000 1.134 349 T CA 0.137 62.390 62.100 0.255 0.000 1.051 349 T CB -0.192 68.746 68.868 0.118 0.000 0.959 349 T HN -0.118 nan 8.240 nan 0.000 0.525 350 T N 2.708 117.282 114.554 0.034 0.000 2.822 350 T HA 0.383 4.738 4.350 0.008 0.000 0.288 350 T C 1.455 176.016 174.700 -0.231 0.000 0.991 350 T CA 0.896 62.907 62.100 -0.149 0.000 1.176 350 T CB -0.185 68.536 68.868 -0.245 0.000 0.951 350 T HN 0.778 nan 8.240 nan 0.000 0.526 351 G N 3.180 111.815 108.800 -0.275 0.000 2.203 351 G HA2 -0.244 3.721 3.960 0.008 0.000 0.263 351 G HA3 -0.244 3.721 3.960 0.008 0.000 0.263 351 G C 0.439 175.362 174.900 0.039 0.000 1.012 351 G CA 0.172 45.168 45.100 -0.173 0.000 0.749 351 G HN 0.726 nan 8.290 nan 0.000 0.512 352 L N -0.662 120.594 121.223 0.054 0.000 3.267 352 L HA 0.394 4.739 4.340 0.008 0.000 0.289 352 L C 1.553 178.557 176.870 0.223 0.000 1.260 352 L CA -0.221 54.712 54.840 0.154 0.000 1.034 352 L CB 0.445 42.523 42.059 0.031 0.000 1.413 352 L HN 0.181 nan 8.230 nan 0.000 0.594 353 L N -0.523 120.745 121.223 0.074 0.000 2.685 353 L HA 0.164 4.509 4.340 0.008 0.000 0.233 353 L C 0.179 177.109 176.870 0.100 0.000 1.173 353 L CA -0.378 54.530 54.840 0.114 0.000 0.961 353 L CB -0.594 41.490 42.059 0.042 0.000 1.217 353 L HN 0.305 nan 8.230 nan 0.000 0.478 354 H N 0.533 119.662 119.070 0.098 0.000 3.034 354 H HA 0.076 4.637 4.556 0.008 0.000 0.324 354 H C 0.326 175.761 175.328 0.178 0.000 1.015 354 H CA 0.319 56.424 56.048 0.095 0.000 1.429 354 H CB 0.283 30.073 29.762 0.046 0.000 1.429 354 H HN 0.066 nan 8.280 nan 0.000 0.585 355 Q N 3.513 123.469 119.800 0.261 0.000 2.227 355 Q HA 0.266 4.611 4.340 0.008 0.000 0.245 355 Q C -2.124 174.003 176.000 0.212 0.000 0.926 355 Q CA -2.286 53.665 55.803 0.247 0.000 0.895 355 Q CB 0.570 29.399 28.738 0.153 0.000 1.230 355 Q HN 0.535 nan 8.270 nan 0.000 0.450 356 P HA -0.080 nan 4.420 nan 0.000 0.263 356 P C -0.532 176.864 177.300 0.161 0.000 1.175 356 P CA -0.117 63.081 63.100 0.163 0.000 0.761 356 P CB 0.295 32.075 31.700 0.133 0.000 0.794 357 L N 5.755 127.062 121.223 0.140 0.000 2.358 357 L HA 0.437 4.782 4.340 0.008 0.000 0.274 357 L C -1.105 175.867 176.870 0.171 0.000 1.136 357 L CA -0.110 54.803 54.840 0.121 0.000 0.970 357 L CB -1.344 40.752 42.059 0.062 0.000 1.314 357 L HN 0.165 nan 8.230 nan 0.000 0.427 358 F N 5.733 125.709 119.950 0.042 0.000 2.547 358 F HA 0.755 5.285 4.527 0.005 0.000 0.316 358 F C -1.807 174.014 175.800 0.035 0.000 1.121 358 F CA -1.440 56.588 58.000 0.047 0.000 0.911 358 F CB 0.869 39.905 39.000 0.059 0.000 1.179 358 F HN 0.432 nan 8.300 nan 0.000 0.443 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 62.451 63.100 -1.081 0.000 0.800 359 P CB 0.000 31.176 31.700 -0.873 0.000 0.726