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_C 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 0.000 176.677 176.600 0.129 0.000 0.988 15 K CA 0.000 56.353 56.287 0.109 0.000 0.838 15 K CB 0.000 32.580 32.500 0.134 0.000 1.064 16 D N 0.650 121.151 120.400 0.168 0.000 2.248 16 D HA -0.230 4.417 4.640 0.011 0.000 0.189 16 D C 0.859 177.236 176.300 0.128 0.000 1.011 16 D CA 1.774 55.870 54.000 0.159 0.000 0.868 16 D CB -0.412 40.516 40.800 0.212 0.000 0.931 16 D HN 0.288 nan 8.370 nan 0.000 0.449 17 I N 1.062 121.719 120.570 0.145 0.000 2.336 17 I HA 0.258 4.434 4.170 0.011 0.000 0.292 17 I C 0.357 176.463 176.117 -0.018 0.000 0.991 17 I CA -0.677 60.639 61.300 0.027 0.000 1.227 17 I CB 1.197 39.128 38.000 -0.115 0.000 1.366 17 I HN -0.062 nan 8.210 nan 0.000 0.466 18 R N 6.289 126.756 120.500 -0.055 0.000 2.221 18 R HA 0.589 4.936 4.340 0.011 0.000 0.327 18 R C -0.729 175.511 176.300 -0.101 0.000 1.033 18 R CA -0.752 55.318 56.100 -0.051 0.000 0.887 18 R CB 1.483 31.760 30.300 -0.039 0.000 1.057 18 R HN 0.368 nan 8.270 nan 0.000 0.455 19 I N 1.741 122.268 120.570 -0.071 0.000 2.412 19 I HA 0.361 4.537 4.170 0.011 0.000 0.296 19 I C 0.774 176.882 176.117 -0.015 0.000 0.987 19 I CA -0.652 60.604 61.300 -0.074 0.000 1.180 19 I CB 1.605 39.599 38.000 -0.009 0.000 1.340 19 I HN 0.693 nan 8.210 nan 0.000 0.455 20 G N 5.610 114.407 108.800 -0.004 0.000 2.416 20 G HA2 0.580 4.546 3.960 0.011 0.000 0.324 20 G HA3 0.580 4.546 3.960 0.011 0.000 0.324 20 G C -1.494 173.485 174.900 0.131 0.000 1.194 20 G CA -0.338 44.791 45.100 0.047 0.000 0.922 20 G HN 0.401 nan 8.290 nan 0.000 0.467 21 L N 2.973 124.280 121.223 0.141 0.000 2.316 21 L HA 0.596 4.942 4.340 0.011 0.000 0.280 21 L C -1.073 175.899 176.870 0.170 0.000 1.006 21 L CA -0.922 54.027 54.840 0.181 0.000 0.836 21 L CB 1.415 43.564 42.059 0.150 0.000 1.221 21 L HN 0.291 nan 8.230 nan 0.000 0.418 22 L N 6.130 127.468 121.223 0.192 0.000 2.261 22 L HA 0.688 5.034 4.340 0.011 0.000 0.289 22 L C 0.833 177.781 176.870 0.130 0.000 1.059 22 L CA 0.225 55.169 54.840 0.174 0.000 0.816 22 L CB 0.979 43.136 42.059 0.164 0.000 1.191 22 L HN 0.830 nan 8.230 nan 0.000 0.431 23 G N 2.793 111.660 108.800 0.112 0.000 2.871 23 G HA2 0.001 3.967 3.960 0.011 0.000 0.262 23 G HA3 0.001 3.967 3.960 0.011 0.000 0.262 23 G C 0.477 175.439 174.900 0.103 0.000 1.126 23 G CA -0.073 45.083 45.100 0.095 0.000 1.130 23 G HN 0.909 nan 8.290 nan 0.000 0.549 24 A N 0.318 123.203 122.820 0.109 0.000 2.238 24 A HA 0.514 4.841 4.320 0.011 0.000 0.210 24 A C 2.321 180.033 177.584 0.214 0.000 1.179 24 A CA 1.635 53.753 52.037 0.134 0.000 0.827 24 A CB -0.130 18.940 19.000 0.116 0.000 0.856 24 A HN 1.880 nan 8.150 nan 0.000 0.488 25 S N -0.740 115.061 115.700 0.168 0.000 2.603 25 S HA 0.308 4.784 4.470 0.011 0.000 0.220 25 S C 1.038 175.787 174.600 0.249 0.000 0.967 25 S CA 0.308 58.612 58.200 0.173 0.000 0.920 25 S CB -0.279 62.925 63.200 0.007 0.000 0.773 25 S HN 0.555 nan 8.310 nan 0.000 0.529 26 G N -0.343 108.592 108.800 0.224 0.000 2.531 26 G HA2 0.490 4.457 3.960 0.011 0.000 0.313 26 G HA3 0.490 4.457 3.960 0.011 0.000 0.313 26 G C 0.002 175.037 174.900 0.224 0.000 1.238 26 G CA -0.741 44.441 45.100 0.137 0.000 0.994 26 G HN 0.137 nan 8.290 nan 0.000 0.493 27 Y N -0.001 120.393 120.300 0.157 0.000 2.224 27 Y HA -0.131 4.427 4.550 0.014 0.000 0.289 27 Y C 3.298 179.156 175.900 -0.070 0.000 1.146 27 Y CA 1.696 59.799 58.100 0.005 0.000 1.182 27 Y CB -1.008 37.459 38.460 0.011 0.000 0.983 27 Y HN 0.547 nan 8.280 nan 0.000 0.524 28 T N -3.277 111.354 114.554 0.129 0.000 2.867 28 T HA -0.068 4.289 4.350 0.011 0.000 0.268 28 T C 2.353 177.041 174.700 -0.021 0.000 1.057 28 T CA 1.132 63.248 62.100 0.026 0.000 1.136 28 T CB -0.969 67.917 68.868 0.031 0.000 0.874 28 T HN 0.334 nan 8.240 nan 0.000 0.466 29 G N 1.344 110.159 108.800 0.025 0.000 2.404 29 G HA2 0.109 4.075 3.960 0.011 0.000 0.215 29 G HA3 0.109 4.075 3.960 0.011 0.000 0.215 29 G C 1.930 176.804 174.900 -0.044 0.000 1.174 29 G CA 0.702 45.814 45.100 0.019 0.000 0.780 29 G HN 0.702 nan 8.290 nan 0.000 0.537 30 A N 0.674 123.421 122.820 -0.122 0.000 1.908 30 A HA -0.038 4.289 4.320 0.011 0.000 0.218 30 A C 2.231 179.715 177.584 -0.166 0.000 1.181 30 A CA 1.945 53.809 52.037 -0.288 0.000 0.627 30 A CB -0.320 18.235 19.000 -0.743 0.000 0.818 30 A HN 0.287 nan 8.150 nan 0.000 0.445 31 E N -0.090 120.022 120.200 -0.146 0.000 2.077 31 E HA -0.149 4.208 4.350 0.011 0.000 0.193 31 E C 2.057 178.557 176.600 -0.166 0.000 0.989 31 E CA 0.857 57.165 56.400 -0.154 0.000 0.800 31 E CB -0.345 29.263 29.700 -0.154 0.000 0.746 31 E HN 0.562 nan 8.360 nan 0.000 0.452 32 I N 0.774 121.234 120.570 -0.183 0.000 2.163 32 I HA -0.225 3.952 4.170 0.011 0.000 0.243 32 I C 2.531 178.574 176.117 -0.123 0.000 1.085 32 I CA 0.876 62.031 61.300 -0.241 0.000 1.347 32 I CB -1.162 36.665 38.000 -0.289 0.000 1.044 32 I HN -0.048 nan 8.210 nan 0.000 0.408 33 V N 0.971 120.839 119.914 -0.076 0.000 2.332 33 V HA -0.279 3.848 4.120 0.011 0.000 0.248 33 V C 2.766 178.844 176.094 -0.026 0.000 1.055 33 V CA 2.005 64.286 62.300 -0.032 0.000 1.038 33 V CB -0.827 30.977 31.823 -0.033 0.000 0.651 33 V HN 0.412 nan 8.190 nan 0.000 0.450 34 R N -0.113 120.358 120.500 -0.049 0.000 2.073 34 R HA -0.136 4.210 4.340 0.011 0.000 0.234 34 R C 2.310 178.601 176.300 -0.015 0.000 1.134 34 R CA 1.709 57.791 56.100 -0.030 0.000 0.952 34 R CB -0.312 29.953 30.300 -0.059 0.000 0.850 34 R HN 0.450 nan 8.270 nan 0.000 0.433 35 L N 0.660 121.847 121.223 -0.061 0.000 2.046 35 L HA -0.179 4.168 4.340 0.011 0.000 0.208 35 L C 2.395 179.333 176.870 0.113 0.000 1.077 35 L CA 1.102 55.939 54.840 -0.005 0.000 0.747 35 L CB -0.330 41.680 42.059 -0.081 0.000 0.896 35 L HN 0.287 nan 8.230 nan 0.000 0.432 36 L N -0.636 120.633 121.223 0.077 0.000 2.291 36 L HA -0.101 4.245 4.340 0.011 0.000 0.214 36 L C 2.857 179.798 176.870 0.119 0.000 1.120 36 L CA 0.535 55.452 54.840 0.127 0.000 0.799 36 L CB -0.740 41.384 42.059 0.109 0.000 0.925 36 L HN 0.234 nan 8.230 nan 0.000 0.446 37 A N 0.754 123.624 122.820 0.083 0.000 1.903 37 A HA -0.236 4.091 4.320 0.011 0.000 0.219 37 A C 1.714 179.333 177.584 0.059 0.000 1.191 37 A CA 2.089 54.163 52.037 0.063 0.000 0.638 37 A CB -0.414 18.617 19.000 0.052 0.000 0.823 37 A HN 0.497 nan 8.150 nan 0.000 0.451 38 N N -0.999 117.741 118.700 0.066 0.000 2.273 38 N HA 0.036 4.782 4.740 0.011 0.000 0.231 38 N C -0.317 175.170 175.510 -0.038 0.000 1.134 38 N CA -0.102 52.952 53.050 0.006 0.000 0.856 38 N CB 0.059 38.533 38.487 -0.022 0.000 1.068 38 N HN 0.576 nan 8.380 nan 0.000 0.510 39 H N 3.222 122.243 119.070 -0.082 0.000 2.819 39 H HA 0.113 4.675 4.556 0.011 0.000 0.303 39 H C -1.312 173.879 175.328 -0.228 0.000 1.058 39 H CA -1.023 54.919 56.048 -0.176 0.000 1.471 39 H CB 1.559 31.221 29.762 -0.168 0.000 1.480 39 H HN 0.044 nan 8.280 nan 0.000 0.517 40 P HA -0.126 nan 4.420 nan 0.000 0.222 40 P C 0.508 177.556 177.300 -0.420 0.000 1.147 40 P CA 1.312 64.146 63.100 -0.442 0.000 0.790 40 P CB 0.610 31.905 31.700 -0.675 0.000 0.780 41 H N -2.700 116.443 119.070 0.121 0.000 3.205 41 H HA 0.234 4.797 4.556 0.011 0.000 0.252 41 H C 0.419 175.899 175.328 0.254 0.000 1.015 41 H CA -0.245 55.856 56.048 0.088 0.000 1.192 41 H CB 0.079 29.742 29.762 -0.166 0.000 1.474 41 H HN 0.069 nan 8.280 nan 0.000 0.484 42 F N 2.075 122.007 119.950 -0.031 0.000 2.404 42 F HA 0.468 5.002 4.527 0.011 0.000 0.339 42 F C 0.544 176.298 175.800 -0.077 0.000 1.105 42 F CA -1.240 56.628 58.000 -0.220 0.000 1.087 42 F CB 1.362 40.029 39.000 -0.556 0.000 1.143 42 F HN -0.046 nan 8.300 nan 0.000 0.491 43 Q N 1.824 121.709 119.800 0.141 0.000 2.305 43 Q HA 0.540 4.887 4.340 0.011 0.000 0.271 43 Q C -1.827 174.207 176.000 0.058 0.000 1.046 43 Q CA -0.649 55.208 55.803 0.090 0.000 0.798 43 Q CB 2.524 31.305 28.738 0.071 0.000 1.286 43 Q HN 0.468 nan 8.270 nan 0.000 0.435 44 V N 3.784 123.733 119.914 0.059 0.000 2.470 44 V HA 0.126 4.252 4.120 0.011 0.000 0.276 44 V C 1.073 177.179 176.094 0.020 0.000 1.040 44 V CA 0.980 63.307 62.300 0.046 0.000 1.008 44 V CB 0.741 32.597 31.823 0.054 0.000 0.990 44 V HN 1.040 nan 8.190 nan 0.000 0.477 45 T N 1.855 116.409 114.554 0.000 0.000 2.975 45 T HA 0.367 4.724 4.350 0.011 0.000 0.261 45 T C -0.214 174.460 174.700 -0.042 0.000 0.984 45 T CA -0.087 62.002 62.100 -0.019 0.000 0.911 45 T CB 0.332 69.183 68.868 -0.027 0.000 1.127 45 T HN 0.322 nan 8.240 nan 0.000 0.514 46 L N 1.307 122.503 121.223 -0.045 0.000 2.493 46 L HA 0.761 5.107 4.340 0.011 0.000 0.265 46 L C -1.946 174.904 176.870 -0.034 0.000 0.954 46 L CA -0.966 53.826 54.840 -0.080 0.000 0.844 46 L CB 2.162 44.112 42.059 -0.182 0.000 1.302 46 L HN 0.187 nan 8.230 nan 0.000 0.405 47 M N 3.929 123.516 119.600 -0.021 0.000 2.213 47 M HA 0.412 4.898 4.480 0.011 0.000 0.286 47 M C -0.643 175.675 176.300 0.030 0.000 1.008 47 M CA -0.438 54.877 55.300 0.025 0.000 0.937 47 M CB 2.306 34.930 32.600 0.039 0.000 1.600 47 M HN 0.570 nan 8.290 nan 0.000 0.450 48 T N 2.428 117.023 114.554 0.068 0.000 2.907 48 T HA 0.784 5.140 4.350 0.011 0.000 0.284 48 T C -0.418 174.325 174.700 0.072 0.000 1.004 48 T CA -0.365 61.782 62.100 0.079 0.000 1.063 48 T CB 1.252 70.204 68.868 0.139 0.000 0.992 48 T HN 0.764 nan 8.240 nan 0.000 0.483 49 A N 2.772 125.624 122.820 0.055 0.000 1.897 49 A HA 0.312 4.638 4.320 0.011 0.000 0.285 49 A C 0.504 178.103 177.584 0.026 0.000 1.261 49 A CA -0.604 51.458 52.037 0.042 0.000 0.936 49 A CB 0.058 19.080 19.000 0.038 0.000 1.240 49 A HN 0.696 nan 8.150 nan 0.000 0.434 50 D N 1.267 121.684 120.400 0.028 0.000 2.097 50 D HA -0.166 4.481 4.640 0.011 0.000 0.195 50 D C 1.661 177.965 176.300 0.007 0.000 0.989 50 D CA 1.674 55.685 54.000 0.019 0.000 0.827 50 D CB 0.070 40.884 40.800 0.023 0.000 0.966 50 D HN 0.617 nan 8.370 nan 0.000 0.456 51 R N 0.821 121.323 120.500 0.002 0.000 2.303 51 R HA -0.018 4.328 4.340 0.011 0.000 0.225 51 R C 1.078 177.369 176.300 -0.015 0.000 1.114 51 R CA 0.790 56.885 56.100 -0.008 0.000 1.007 51 R CB -0.306 29.986 30.300 -0.014 0.000 0.861 51 R HN 0.211 nan 8.270 nan 0.000 0.471 52 K N -0.541 119.851 120.400 -0.013 0.000 2.761 52 K HA 0.371 4.697 4.320 0.011 0.000 0.196 52 K C -0.671 175.923 176.600 -0.010 0.000 1.134 52 K CA -0.089 56.186 56.287 -0.020 0.000 1.082 52 K CB 1.452 33.929 32.500 -0.037 0.000 0.768 52 K HN 0.100 nan 8.250 nan 0.000 0.475 53 A N 0.390 123.209 122.820 -0.003 0.000 2.445 53 A HA 0.476 4.803 4.320 0.011 0.000 0.242 53 A C 1.364 178.946 177.584 -0.004 0.000 1.075 53 A CA 1.084 53.121 52.037 0.001 0.000 0.777 53 A CB -0.267 18.736 19.000 0.006 0.000 1.013 53 A HN 0.629 nan 8.150 nan 0.000 0.493 54 G N 0.076 108.873 108.800 -0.004 0.000 2.179 54 G HA2 -0.246 3.720 3.960 0.011 0.000 0.260 54 G HA3 -0.246 3.720 3.960 0.011 0.000 0.260 54 G C 0.286 175.181 174.900 -0.008 0.000 0.977 54 G CA 0.803 45.899 45.100 -0.006 0.000 0.641 54 G HN 1.058 nan 8.290 nan 0.000 0.533 55 Q N 0.108 119.902 119.800 -0.009 0.000 2.215 55 Q HA 0.663 5.010 4.340 0.011 0.000 0.256 55 Q C 0.143 176.138 176.000 -0.009 0.000 0.972 55 Q CA -0.232 55.564 55.803 -0.013 0.000 0.889 55 Q CB 1.401 30.127 28.738 -0.021 0.000 1.281 55 Q HN 0.241 nan 8.270 nan 0.000 0.456 56 S N 1.428 117.122 115.700 -0.010 0.000 2.562 56 S HA 0.108 4.585 4.470 0.011 0.000 0.275 56 S C 0.842 175.442 174.600 -0.000 0.000 1.281 56 S CA -0.479 57.719 58.200 -0.004 0.000 1.045 56 S CB 0.813 64.011 63.200 -0.004 0.000 0.962 56 S HN 0.783 nan 8.310 nan 0.000 0.503 57 M N 3.982 123.591 119.600 0.016 0.000 2.149 57 M HA -0.047 4.440 4.480 0.011 0.000 0.261 57 M C 1.618 177.941 176.300 0.038 0.000 1.064 57 M CA 1.870 57.196 55.300 0.043 0.000 1.102 57 M CB -0.766 31.872 32.600 0.063 0.000 1.369 57 M HN 0.862 nan 8.290 nan 0.000 0.408 58 E N -0.687 119.523 120.200 0.017 0.000 2.209 58 E HA -0.191 4.166 4.350 0.011 0.000 0.196 58 E C 1.924 178.527 176.600 0.006 0.000 0.993 58 E CA 1.507 57.914 56.400 0.012 0.000 0.819 58 E CB -0.267 29.435 29.700 0.003 0.000 0.745 58 E HN 0.759 nan 8.360 nan 0.000 0.477 59 S N -0.115 115.578 115.700 -0.012 0.000 2.428 59 S HA -0.077 4.400 4.470 0.011 0.000 0.230 59 S C 2.052 176.607 174.600 -0.074 0.000 1.014 59 S CA 0.806 58.987 58.200 -0.031 0.000 0.957 59 S CB -0.055 63.127 63.200 -0.031 0.000 0.784 59 S HN 0.052 nan 8.310 nan 0.000 0.499 60 V N -0.591 119.255 119.914 -0.113 0.000 2.426 60 V HA 0.311 4.437 4.120 0.011 0.000 0.242 60 V C 0.179 175.994 176.094 -0.465 0.000 1.036 60 V CA 0.774 62.891 62.300 -0.306 0.000 1.044 60 V CB -0.565 31.058 31.823 -0.333 0.000 0.688 60 V HN 0.507 nan 8.190 nan 0.000 0.462 61 F N 0.124 120.086 119.950 0.020 0.000 2.691 61 F HA 0.438 4.972 4.527 0.011 0.000 0.371 61 F C -2.035 173.727 175.800 -0.063 0.000 1.159 61 F CA -2.506 55.519 58.000 0.042 0.000 1.174 61 F CB 1.093 40.090 39.000 -0.005 0.000 1.419 61 F HN 0.041 nan 8.300 nan 0.000 0.514 62 P HA -0.201 nan 4.420 nan 0.000 0.221 62 P C 1.640 178.993 177.300 0.088 0.000 1.145 62 P CA 1.397 64.554 63.100 0.095 0.000 0.795 62 P CB -0.216 31.541 31.700 0.096 0.000 0.775 63 H N -0.852 118.291 119.070 0.122 0.000 2.545 63 H HA 0.049 4.613 4.556 0.012 0.000 0.282 63 H C 1.136 176.496 175.328 0.053 0.000 1.020 63 H CA 0.634 56.726 56.048 0.073 0.000 1.243 63 H CB -0.869 28.929 29.762 0.060 0.000 1.377 63 H HN 0.212 nan 8.280 nan 0.000 0.581 64 L N 1.734 122.720 121.223 -0.394 0.000 2.653 64 L HA 0.139 4.486 4.340 0.011 0.000 0.231 64 L C 2.313 179.129 176.870 -0.092 0.000 1.153 64 L CA 0.010 54.687 54.840 -0.270 0.000 0.933 64 L CB 0.015 41.878 42.059 -0.327 0.000 1.175 64 L HN 0.204 nan 8.230 nan 0.000 0.473 65 R N 0.760 121.235 120.500 -0.043 0.000 2.293 65 R HA -0.075 4.272 4.340 0.011 0.000 0.219 65 R C 1.886 178.183 176.300 -0.004 0.000 1.091 65 R CA 1.298 57.391 56.100 -0.012 0.000 1.004 65 R CB -0.442 29.861 30.300 0.005 0.000 0.865 65 R HN 0.193 nan 8.270 nan 0.000 0.469 66 A N 0.434 123.253 122.820 -0.001 0.000 2.119 66 A HA 0.011 4.338 4.320 0.011 0.000 0.216 66 A C 0.627 178.213 177.584 0.003 0.000 1.152 66 A CA 0.386 52.427 52.037 0.006 0.000 0.708 66 A CB -0.073 18.935 19.000 0.013 0.000 0.805 66 A HN 0.468 nan 8.150 nan 0.000 0.460 67 Q N -0.025 119.772 119.800 -0.005 0.000 2.235 67 Q HA 0.357 4.704 4.340 0.011 0.000 0.250 67 Q C -1.078 174.922 176.000 -0.001 0.000 0.909 67 Q CA -0.615 55.187 55.803 -0.002 0.000 0.910 67 Q CB 1.038 29.772 28.738 -0.007 0.000 1.223 67 Q HN -0.012 nan 8.270 nan 0.000 0.432 68 K N 2.751 123.153 120.400 0.004 0.000 2.231 68 K HA 0.347 4.673 4.320 0.011 0.000 0.275 68 K C -0.816 175.788 176.600 0.006 0.000 1.105 68 K CA 0.126 56.415 56.287 0.004 0.000 0.931 68 K CB 0.092 32.596 32.500 0.006 0.000 1.296 68 K HN 0.390 nan 8.250 nan 0.000 0.446 69 L N 3.494 124.720 121.223 0.004 0.000 2.334 69 L HA 0.564 4.910 4.340 0.011 0.000 0.272 69 L C -1.772 175.101 176.870 0.005 0.000 1.020 69 L CA -2.296 52.548 54.840 0.007 0.000 0.812 69 L CB 1.350 43.414 42.059 0.009 0.000 1.264 69 L HN 0.359 nan 8.230 nan 0.000 0.439 70 P HA 0.047 nan 4.420 nan 0.000 0.271 70 P C -0.432 176.867 177.300 -0.001 0.000 1.233 70 P CA -0.264 62.834 63.100 -0.003 0.000 0.789 70 P CB 0.472 32.166 31.700 -0.010 0.000 0.951 71 T N 1.220 115.770 114.554 -0.007 0.000 2.918 71 T HA 0.223 4.580 4.350 0.011 0.000 0.302 71 T C 0.086 174.783 174.700 -0.005 0.000 1.045 71 T CA -0.488 61.609 62.100 -0.005 0.000 1.114 71 T CB -0.217 68.646 68.868 -0.009 0.000 0.965 71 T HN 0.140 nan 8.240 nan 0.000 0.540 72 L N 5.205 126.428 121.223 0.001 0.000 2.410 72 L HA 0.429 4.776 4.340 0.011 0.000 0.273 72 L C 0.251 177.120 176.870 -0.001 0.000 1.152 72 L CA -0.509 54.334 54.840 0.005 0.000 0.855 72 L CB 0.794 42.860 42.059 0.012 0.000 1.129 72 L HN 0.502 nan 8.230 nan 0.000 0.463 73 V N 0.255 120.168 119.914 -0.002 0.000 2.864 73 V HA 0.541 4.667 4.120 0.011 0.000 0.314 73 V C 0.072 176.174 176.094 0.013 0.000 1.073 73 V CA -0.824 61.472 62.300 -0.005 0.000 0.956 73 V CB 1.769 33.574 31.823 -0.030 0.000 1.023 73 V HN 0.732 nan 8.190 nan 0.000 0.435 74 S N 1.596 117.306 115.700 0.017 0.000 2.572 74 S HA 0.216 4.693 4.470 0.011 0.000 0.279 74 S C 1.106 175.742 174.600 0.060 0.000 1.341 74 S CA 0.140 58.360 58.200 0.034 0.000 1.043 74 S CB 1.189 64.404 63.200 0.026 0.000 0.887 74 S HN 0.945 nan 8.310 nan 0.000 0.516 75 V N 5.775 125.743 119.914 0.090 0.000 2.343 75 V HA -0.168 3.958 4.120 0.011 0.000 0.247 75 V C 2.466 178.656 176.094 0.160 0.000 1.051 75 V CA 1.988 64.385 62.300 0.162 0.000 1.036 75 V CB -0.874 31.030 31.823 0.135 0.000 0.654 75 V HN 0.852 nan 8.190 nan 0.000 0.451 76 K N 0.233 120.689 120.400 0.095 0.000 2.032 76 K HA -0.197 4.130 4.320 0.011 0.000 0.209 76 K C 1.765 178.407 176.600 0.070 0.000 1.048 76 K CA 1.809 58.142 56.287 0.077 0.000 0.927 76 K CB -0.369 32.159 32.500 0.046 0.000 0.712 76 K HN 0.503 nan 8.250 nan 0.000 0.441 77 D N 0.543 120.971 120.400 0.046 0.000 2.378 77 D HA 0.001 4.647 4.640 0.011 0.000 0.227 77 D C 0.263 176.562 176.300 -0.002 0.000 1.012 77 D CA 0.321 54.333 54.000 0.020 0.000 0.905 77 D CB 0.112 40.915 40.800 0.006 0.000 0.895 77 D HN 0.170 nan 8.370 nan 0.000 0.532 78 A N 0.764 123.589 122.820 0.009 0.000 2.327 78 A HA 0.209 4.536 4.320 0.011 0.000 0.283 78 A C -0.061 177.443 177.584 -0.132 0.000 1.127 78 A CA -0.386 51.575 52.037 -0.128 0.000 0.810 78 A CB 1.015 19.880 19.000 -0.226 0.000 1.066 78 A HN -0.110 nan 8.150 nan 0.000 0.492 79 D N 1.883 122.115 120.400 -0.280 0.000 2.425 79 D HA 0.404 5.050 4.640 0.011 0.000 0.240 79 D C -0.675 175.439 176.300 -0.310 0.000 1.080 79 D CA -0.272 53.641 54.000 -0.145 0.000 0.836 79 D CB 0.676 41.429 40.800 -0.078 0.000 1.125 79 D HN 0.336 nan 8.370 nan 0.000 0.525 80 F N 1.220 121.160 119.950 -0.018 0.000 2.773 80 F HA 0.011 4.544 4.527 0.010 0.000 0.304 80 F C 2.173 177.953 175.800 -0.033 0.000 1.129 80 F CA -0.112 57.871 58.000 -0.027 0.000 1.378 80 F CB 0.164 39.145 39.000 -0.031 0.000 1.095 80 F HN 0.242 nan 8.300 nan 0.000 0.565 81 S N -2.445 113.300 115.700 0.075 0.000 2.660 81 S HA 0.060 4.536 4.470 0.011 0.000 0.227 81 S C 1.278 175.877 174.600 -0.002 0.000 0.948 81 S CA 0.127 58.349 58.200 0.038 0.000 0.948 81 S CB -0.529 62.689 63.200 0.031 0.000 0.779 81 S HN 0.188 nan 8.310 nan 0.000 0.487 82 T N 1.216 115.751 114.554 -0.031 0.000 3.023 82 T HA 0.264 4.621 4.350 0.011 0.000 0.249 82 T C 0.542 175.212 174.700 -0.050 0.000 1.050 82 T CA 0.140 62.209 62.100 -0.052 0.000 1.088 82 T CB 0.195 69.008 68.868 -0.091 0.000 0.946 82 T HN 0.268 nan 8.240 nan 0.000 0.480 83 V N 2.408 122.295 119.914 -0.045 0.000 2.713 83 V HA 0.291 4.418 4.120 0.011 0.000 0.307 83 V C 0.451 176.520 176.094 -0.041 0.000 1.052 83 V CA -0.605 61.668 62.300 -0.045 0.000 0.967 83 V CB 1.883 33.686 31.823 -0.034 0.000 1.019 83 V HN 0.238 nan 8.190 nan 0.000 0.459 84 D N 1.440 121.793 120.400 -0.079 0.000 2.355 84 D HA 0.336 4.982 4.640 0.011 0.000 0.206 84 D C 0.407 176.621 176.300 -0.143 0.000 1.010 84 D CA 0.912 54.855 54.000 -0.095 0.000 0.875 84 D CB 1.196 41.934 40.800 -0.103 0.000 0.966 84 D HN 0.632 nan 8.370 nan 0.000 0.512 85 A N 0.205 122.909 122.820 -0.193 0.000 2.606 85 A HA 0.593 4.919 4.320 0.011 0.000 0.293 85 A C -1.348 176.081 177.584 -0.259 0.000 1.082 85 A CA -0.515 51.359 52.037 -0.271 0.000 0.685 85 A CB 1.928 20.666 19.000 -0.436 0.000 1.284 85 A HN -0.094 nan 8.150 nan 0.000 0.408 86 V N 0.650 120.391 119.914 -0.288 0.000 2.789 86 V HA 0.633 4.759 4.120 0.011 0.000 0.311 86 V C -1.556 174.355 176.094 -0.305 0.000 1.073 86 V CA -0.388 61.798 62.300 -0.189 0.000 0.921 86 V CB 1.872 33.685 31.823 -0.016 0.000 1.009 86 V HN 0.730 nan 8.190 nan 0.000 0.426 87 F N 2.286 122.241 119.950 0.008 0.000 2.444 87 F HA 0.525 5.059 4.527 0.012 0.000 0.342 87 F C 0.191 176.008 175.800 0.029 0.000 1.121 87 F CA -0.700 57.304 58.000 0.006 0.000 0.997 87 F CB 1.412 40.416 39.000 0.007 0.000 1.130 87 F HN 0.348 nan 8.300 nan 0.000 0.454 88 C N 2.831 122.258 119.300 0.212 0.000 2.251 88 C HA 0.381 4.848 4.460 0.011 0.000 0.323 88 C C 0.447 175.519 174.990 0.136 0.000 1.241 88 C CA -0.890 58.212 59.018 0.141 0.000 1.601 88 C CB -0.448 27.346 27.740 0.090 0.000 2.251 88 C HN 0.935 nan 8.230 nan 0.000 0.488 89 C N 3.484 122.856 119.300 0.121 0.000 2.638 89 C HA 0.303 4.769 4.460 0.011 0.000 0.282 89 C C 0.680 175.725 174.990 0.091 0.000 1.473 89 C CA -0.491 58.587 59.018 0.100 0.000 1.781 89 C CB -2.057 25.735 27.740 0.087 0.000 2.780 89 C HN 0.813 nan 8.230 nan 0.000 0.531 90 L N 1.929 123.204 121.223 0.087 0.000 2.464 90 L HA 0.284 4.631 4.340 0.011 0.000 0.264 90 L C -2.072 174.842 176.870 0.074 0.000 1.199 90 L CA -1.197 53.685 54.840 0.070 0.000 0.818 90 L CB 0.186 42.278 42.059 0.055 0.000 1.102 90 L HN -0.002 nan 8.230 nan 0.000 0.473 91 P HA 0.078 nan 4.420 nan 0.000 0.276 91 P C -0.746 176.597 177.300 0.073 0.000 1.230 91 P CA -0.310 62.836 63.100 0.077 0.000 0.776 91 P CB 0.393 32.124 31.700 0.051 0.000 0.888 92 H N 2.720 121.827 119.070 0.061 0.000 3.119 92 H HA 0.130 4.692 4.556 0.011 0.000 0.334 92 H C 1.463 176.819 175.328 0.046 0.000 1.042 92 H CA 1.873 57.956 56.048 0.058 0.000 1.354 92 H CB -0.284 29.550 29.762 0.119 0.000 1.285 92 H HN 0.797 nan 8.280 nan 0.000 0.601 93 G N 2.844 111.135 108.800 -0.849 0.000 2.153 93 G HA2 -0.305 3.661 3.960 0.011 0.000 0.252 93 G HA3 -0.305 3.661 3.960 0.011 0.000 0.252 93 G C 0.832 175.580 174.900 -0.254 0.000 0.994 93 G CA 1.329 46.056 45.100 -0.621 0.000 0.698 93 G HN 1.392 nan 8.290 nan 0.000 0.521 94 T N -6.018 108.436 114.554 -0.167 0.000 3.028 94 T HA 0.223 4.579 4.350 0.011 0.000 0.262 94 T C 1.848 176.515 174.700 -0.054 0.000 0.916 94 T CA 1.551 63.601 62.100 -0.084 0.000 0.873 94 T CB 0.227 69.069 68.868 -0.044 0.000 1.232 94 T HN 0.124 nan 8.240 nan 0.000 0.529 95 T N 2.598 117.117 114.554 -0.058 0.000 2.809 95 T HA -0.008 4.348 4.350 0.011 0.000 0.260 95 T C 1.978 176.693 174.700 0.026 0.000 1.039 95 T CA 1.438 63.538 62.100 -0.001 0.000 1.141 95 T CB -0.288 68.602 68.868 0.037 0.000 0.869 95 T HN 0.439 nan 8.240 nan 0.000 0.437 96 Q N 0.870 120.595 119.800 -0.125 0.000 2.062 96 Q HA -0.176 4.170 4.340 0.011 0.000 0.209 96 Q C 2.403 178.430 176.000 0.043 0.000 0.996 96 Q CA 1.491 57.219 55.803 -0.126 0.000 0.859 96 Q CB -0.175 28.294 28.738 -0.450 0.000 0.920 96 Q HN 0.581 nan 8.270 nan 0.000 0.415 97 E N 0.220 120.411 120.200 -0.015 0.000 2.152 97 E HA -0.123 4.234 4.350 0.011 0.000 0.192 97 E C 2.061 178.661 176.600 -0.001 0.000 0.983 97 E CA 0.736 57.137 56.400 0.002 0.000 0.818 97 E CB -0.015 29.677 29.700 -0.014 0.000 0.758 97 E HN 0.433 nan 8.360 nan 0.000 0.467 98 I N 1.015 121.578 120.570 -0.011 0.000 2.286 98 I HA -0.225 3.951 4.170 0.011 0.000 0.245 98 I C 2.426 178.497 176.117 -0.077 0.000 1.104 98 I CA 0.926 62.197 61.300 -0.048 0.000 1.397 98 I CB -0.150 37.822 38.000 -0.048 0.000 1.072 98 I HN 0.056 nan 8.210 nan 0.000 0.417 99 I N 0.685 121.247 120.570 -0.013 0.000 2.394 99 I HA -0.264 3.913 4.170 0.011 0.000 0.251 99 I C 2.576 178.663 176.117 -0.050 0.000 1.136 99 I CA 1.148 62.422 61.300 -0.044 0.000 1.425 99 I CB -0.353 37.669 38.000 0.036 0.000 1.079 99 I HN 0.219 nan 8.210 nan 0.000 0.425 100 K N 0.953 121.369 120.400 0.027 0.000 2.147 100 K HA -0.172 4.154 4.320 0.011 0.000 0.205 100 K C 1.442 178.024 176.600 -0.029 0.000 1.049 100 K CA 1.200 57.499 56.287 0.020 0.000 0.936 100 K CB 0.196 32.736 32.500 0.067 0.000 0.722 100 K HN 0.200 nan 8.250 nan 0.000 0.446 101 E N 0.587 120.757 120.200 -0.050 0.000 2.479 101 E HA 0.063 4.420 4.350 0.011 0.000 0.193 101 E C 0.293 176.831 176.600 -0.104 0.000 1.049 101 E CA 0.055 56.417 56.400 -0.063 0.000 0.870 101 E CB 0.131 29.800 29.700 -0.052 0.000 0.944 101 E HN 0.322 nan 8.360 nan 0.000 0.492 102 L N 3.017 124.148 121.223 -0.152 0.000 2.452 102 L HA 0.144 4.491 4.340 0.011 0.000 0.267 102 L C -1.618 175.184 176.870 -0.113 0.000 1.188 102 L CA -1.574 53.143 54.840 -0.205 0.000 0.821 102 L CB -0.161 41.737 42.059 -0.268 0.000 1.102 102 L HN -0.092 nan 8.230 nan 0.000 0.470 103 P HA -0.007 nan 4.420 nan 0.000 0.271 103 P C 0.248 177.517 177.300 -0.053 0.000 1.233 103 P CA -0.193 62.886 63.100 -0.035 0.000 0.789 103 P CB 0.495 32.198 31.700 0.005 0.000 0.951 104 T N -3.709 110.819 114.554 -0.043 0.000 3.107 104 T HA 0.217 4.573 4.350 0.011 0.000 0.249 104 T C 1.302 175.973 174.700 -0.048 0.000 1.096 104 T CA 0.444 62.513 62.100 -0.052 0.000 1.012 104 T CB -0.421 68.421 68.868 -0.044 0.000 0.977 104 T HN 0.398 nan 8.240 nan 0.000 0.527 105 A N 0.987 123.784 122.820 -0.037 0.000 2.370 105 A HA 0.596 4.923 4.320 0.011 0.000 0.238 105 A C 0.470 178.027 177.584 -0.044 0.000 1.289 105 A CA -0.392 51.624 52.037 -0.036 0.000 0.885 105 A CB -0.311 18.675 19.000 -0.023 0.000 0.961 105 A HN 0.565 nan 8.150 nan 0.000 0.499 106 L N 0.393 121.583 121.223 -0.056 0.000 2.296 106 L HA 0.352 4.699 4.340 0.011 0.000 0.286 106 L C -0.106 176.703 176.870 -0.103 0.000 1.023 106 L CA -0.582 54.215 54.840 -0.071 0.000 0.812 106 L CB 1.857 43.880 42.059 -0.060 0.000 1.223 106 L HN 0.136 nan 8.230 nan 0.000 0.421 107 K N 3.759 124.083 120.400 -0.126 0.000 2.234 107 K HA 0.582 4.908 4.320 0.011 0.000 0.282 107 K C -0.948 175.538 176.600 -0.189 0.000 1.039 107 K CA -0.103 56.096 56.287 -0.146 0.000 0.928 107 K CB 1.026 33.437 32.500 -0.149 0.000 1.039 107 K HN 0.396 nan 8.250 nan 0.000 0.470 108 I N 3.012 123.477 120.570 -0.176 0.000 2.465 108 I HA 0.290 4.467 4.170 0.011 0.000 0.291 108 I C -0.946 175.076 176.117 -0.158 0.000 1.014 108 I CA -1.167 60.021 61.300 -0.185 0.000 1.093 108 I CB 2.118 40.015 38.000 -0.172 0.000 1.267 108 I HN 0.163 nan 8.210 nan 0.000 0.431 109 V N 3.988 123.817 119.914 -0.142 0.000 2.349 109 V HA 0.229 4.355 4.120 0.011 0.000 0.284 109 V C -0.723 175.413 176.094 0.070 0.000 1.014 109 V CA -0.483 61.804 62.300 -0.021 0.000 0.826 109 V CB 1.584 33.445 31.823 0.063 0.000 1.009 109 V HN 0.693 nan 8.190 nan 0.000 0.431 110 D N 3.978 124.409 120.400 0.051 0.000 2.280 110 D HA 0.363 5.009 4.640 0.011 0.000 0.243 110 D C 0.544 176.914 176.300 0.117 0.000 1.129 110 D CA -0.315 53.745 54.000 0.099 0.000 0.848 110 D CB 1.762 42.640 40.800 0.130 0.000 1.107 110 D HN 0.280 nan 8.370 nan 0.000 0.471 111 L N 2.676 123.973 121.223 0.123 0.000 2.558 111 L HA 0.125 4.472 4.340 0.011 0.000 0.225 111 L C 1.317 178.250 176.870 0.105 0.000 1.128 111 L CA 0.175 55.073 54.840 0.096 0.000 0.868 111 L CB -0.785 41.319 42.059 0.076 0.000 1.006 111 L HN 0.439 nan 8.230 nan 0.000 0.454 112 S N -0.541 115.232 115.700 0.122 0.000 2.641 112 S HA 0.423 4.899 4.470 0.011 0.000 0.261 112 S C 1.222 175.897 174.600 0.124 0.000 1.257 112 S CA -0.038 58.238 58.200 0.127 0.000 0.983 112 S CB 1.203 64.474 63.200 0.117 0.000 0.990 112 S HN 0.111 nan 8.310 nan 0.000 0.572 113 A N -0.267 122.614 122.820 0.102 0.000 2.267 113 A HA 0.198 4.525 4.320 0.011 0.000 0.213 113 A C 1.311 178.845 177.584 -0.083 0.000 1.192 113 A CA 0.176 52.250 52.037 0.061 0.000 0.851 113 A CB -0.567 18.501 19.000 0.113 0.000 0.881 113 A HN 0.788 nan 8.150 nan 0.000 0.494 114 D N -0.582 119.737 120.400 -0.135 0.000 2.311 114 D HA -0.108 4.538 4.640 0.011 0.000 0.212 114 D C 0.292 176.155 176.300 -0.728 0.000 0.972 114 D CA 1.190 54.924 54.000 -0.443 0.000 0.887 114 D CB -0.159 40.346 40.800 -0.492 0.000 0.915 114 D HN 0.536 nan 8.370 nan 0.000 0.497 115 F N -0.628 119.243 119.950 -0.132 0.000 2.729 115 F HA 0.284 4.817 4.527 0.010 0.000 0.315 115 F C 1.832 177.656 175.800 0.039 0.000 1.102 115 F CA -0.462 57.507 58.000 -0.052 0.000 1.204 115 F CB 0.423 39.411 39.000 -0.021 0.000 1.052 115 F HN -0.247 nan 8.300 nan 0.000 0.551 116 R N -0.419 120.196 120.500 0.192 0.000 2.075 116 R HA 0.036 4.382 4.340 0.011 0.000 0.226 116 R C 0.022 176.388 176.300 0.111 0.000 1.114 116 R CA 0.620 56.855 56.100 0.224 0.000 0.972 116 R CB -0.106 30.344 30.300 0.250 0.000 0.869 116 R HN -0.014 nan 8.270 nan 0.000 0.437 117 L N 2.187 123.478 121.223 0.113 0.000 2.319 117 L HA 0.107 4.454 4.340 0.011 0.000 0.280 117 L C 1.460 178.395 176.870 0.107 0.000 1.099 117 L CA 0.478 55.381 54.840 0.104 0.000 0.828 117 L CB 1.269 43.453 42.059 0.208 0.000 1.150 117 L HN 0.140 nan 8.230 nan 0.000 0.442 118 R N 1.679 122.213 120.500 0.058 0.000 2.161 118 R HA 0.049 4.396 4.340 0.011 0.000 0.213 118 R C 0.576 176.905 176.300 0.048 0.000 1.055 118 R CA 0.076 56.205 56.100 0.049 0.000 0.996 118 R CB -0.094 30.218 30.300 0.020 0.000 0.901 118 R HN 0.511 nan 8.270 nan 0.000 0.456 119 N N 1.987 120.731 118.700 0.074 0.000 2.401 119 N HA 0.015 4.762 4.740 0.011 0.000 0.255 119 N C 0.914 176.512 175.510 0.147 0.000 1.110 119 N CA -0.135 52.967 53.050 0.087 0.000 0.949 119 N CB 0.801 39.342 38.487 0.091 0.000 1.110 119 N HN 0.039 nan 8.380 nan 0.000 0.490 120 I N 3.198 123.830 120.570 0.104 0.000 2.163 120 I HA -0.261 3.916 4.170 0.011 0.000 0.243 120 I C 2.271 178.529 176.117 0.235 0.000 1.085 120 I CA 1.107 62.500 61.300 0.155 0.000 1.347 120 I CB -1.791 36.233 38.000 0.039 0.000 1.044 120 I HN 0.565 nan 8.210 nan 0.000 0.408 121 A N 0.242 123.159 122.820 0.161 0.000 1.940 121 A HA -0.252 4.074 4.320 0.011 0.000 0.219 121 A C 2.377 180.077 177.584 0.194 0.000 1.176 121 A CA 1.913 54.039 52.037 0.149 0.000 0.631 121 A CB -0.707 18.353 19.000 0.100 0.000 0.814 121 A HN 0.515 nan 8.150 nan 0.000 0.446 122 E N -1.648 118.692 120.200 0.234 0.000 2.077 122 E HA -0.223 4.133 4.350 0.011 0.000 0.193 122 E C 1.806 178.663 176.600 0.428 0.000 0.989 122 E CA 1.394 57.988 56.400 0.323 0.000 0.800 122 E CB -0.319 29.540 29.700 0.265 0.000 0.746 122 E HN 0.731 nan 8.360 nan 0.000 0.452 123 Y N 1.518 121.992 120.300 0.291 0.000 2.181 123 Y HA -0.188 4.368 4.550 0.010 0.000 0.288 123 Y C 1.797 177.913 175.900 0.361 0.000 1.146 123 Y CA 2.039 60.347 58.100 0.346 0.000 1.164 123 Y CB -0.037 38.568 38.460 0.242 0.000 0.982 123 Y HN 0.062 nan 8.280 nan 0.000 0.515 124 E N -0.006 120.320 120.200 0.210 0.000 2.077 124 E HA -0.250 4.106 4.350 0.011 0.000 0.193 124 E C 2.080 178.678 176.600 -0.003 0.000 0.989 124 E CA 1.474 57.917 56.400 0.072 0.000 0.800 124 E CB -0.199 29.590 29.700 0.148 0.000 0.746 124 E HN 0.813 nan 8.360 nan 0.000 0.452 125 E N -0.083 120.128 120.200 0.019 0.000 2.106 125 E HA -0.191 4.166 4.350 0.011 0.000 0.192 125 E C 1.578 178.022 176.600 -0.259 0.000 0.984 125 E CA 0.952 57.275 56.400 -0.128 0.000 0.806 125 E CB -0.363 29.237 29.700 -0.168 0.000 0.750 125 E HN 0.324 nan 8.360 nan 0.000 0.458 126 W N -0.710 120.502 121.300 -0.148 0.000 2.737 126 W HA 0.161 4.828 4.660 0.011 0.000 0.262 126 W C 0.931 177.080 176.519 -0.617 0.000 1.282 126 W CA 0.082 57.234 57.345 -0.321 0.000 1.386 126 W CB 0.201 29.486 29.460 -0.293 0.000 1.099 126 W HN 0.080 nan 8.180 nan 0.000 0.621 127 Y N -0.312 119.879 120.300 -0.183 0.000 2.481 127 Y HA 0.332 4.888 4.550 0.010 0.000 0.247 127 Y C 1.870 177.677 175.900 -0.155 0.000 1.151 127 Y CA 0.297 58.212 58.100 -0.309 0.000 1.238 127 Y CB 0.402 38.442 38.460 -0.701 0.000 1.179 127 Y HN -0.036 nan 8.280 nan 0.000 0.524 128 G N 1.307 110.070 108.800 -0.061 0.000 2.179 128 G HA2 -0.268 3.699 3.960 0.011 0.000 0.257 128 G HA3 -0.268 3.699 3.960 0.011 0.000 0.257 128 G C -0.091 174.821 174.900 0.021 0.000 1.010 128 G CA 0.645 45.733 45.100 -0.021 0.000 0.736 128 G HN 0.482 nan 8.290 nan 0.000 0.513 129 Q N -1.966 117.849 119.800 0.026 0.000 2.527 129 Q HA 0.645 4.991 4.340 0.011 0.000 0.280 129 Q C -3.382 172.703 176.000 0.142 0.000 0.977 129 Q CA -2.149 53.698 55.803 0.073 0.000 0.837 129 Q CB 1.438 30.227 28.738 0.084 0.000 1.454 129 Q HN 0.120 nan 8.270 nan 0.000 0.387 130 P HA -0.007 nan 4.420 nan 0.000 0.272 130 P C -0.928 176.547 177.300 0.292 0.000 1.223 130 P CA -0.039 63.182 63.100 0.201 0.000 0.784 130 P CB 0.373 32.148 31.700 0.125 0.000 0.923 131 H N 2.729 121.923 119.070 0.208 0.000 2.819 131 H HA 0.119 4.681 4.556 0.011 0.000 0.303 131 H C 0.468 175.777 175.328 -0.031 0.000 1.058 131 H CA 0.474 56.530 56.048 0.014 0.000 1.471 131 H CB 0.523 30.238 29.762 -0.078 0.000 1.480 131 H HN 0.331 nan 8.280 nan 0.000 0.517 132 K N 3.397 123.845 120.400 0.081 0.000 2.446 132 K HA 0.306 4.632 4.320 0.011 0.000 0.203 132 K C 0.028 176.703 176.600 0.124 0.000 1.027 132 K CA 0.229 56.565 56.287 0.081 0.000 1.166 132 K CB 0.814 33.317 32.500 0.006 0.000 0.869 132 K HN 0.478 nan 8.250 nan 0.000 0.504 133 A N 0.448 123.445 122.820 0.296 0.000 3.165 133 A HA 0.160 4.486 4.320 0.011 0.000 0.212 133 A C 0.980 178.651 177.584 0.145 0.000 0.935 133 A CA -0.399 51.786 52.037 0.246 0.000 1.100 133 A CB -0.177 19.035 19.000 0.353 0.000 1.260 133 A HN 0.015 nan 8.150 nan 0.000 0.532 134 V N 0.326 120.206 119.914 -0.056 0.000 2.278 134 V HA -0.287 3.840 4.120 0.011 0.000 0.251 134 V C 2.618 178.627 176.094 -0.141 0.000 1.062 134 V CA 2.581 64.713 62.300 -0.280 0.000 1.038 134 V CB -0.391 31.341 31.823 -0.151 0.000 0.646 134 V HN 0.658 nan 8.190 nan 0.000 0.447 135 E N -0.392 119.784 120.200 -0.041 0.000 2.028 135 E HA -0.188 4.168 4.350 0.011 0.000 0.191 135 E C 2.127 178.728 176.600 0.001 0.000 0.988 135 E CA 1.091 57.479 56.400 -0.019 0.000 0.799 135 E CB -0.666 29.030 29.700 -0.006 0.000 0.755 135 E HN 0.463 nan 8.360 nan 0.000 0.447 136 L N 1.691 122.938 121.223 0.041 0.000 2.129 136 L HA -0.240 4.107 4.340 0.011 0.000 0.212 136 L C 2.414 179.316 176.870 0.053 0.000 1.087 136 L CA 1.752 56.613 54.840 0.036 0.000 0.757 136 L CB -0.636 41.464 42.059 0.067 0.000 0.896 136 L HN 0.056 nan 8.230 nan 0.000 0.434 137 Q N 0.729 120.617 119.800 0.146 0.000 2.152 137 Q HA -0.254 4.092 4.340 0.011 0.000 0.206 137 Q C 1.940 177.978 176.000 0.062 0.000 0.985 137 Q CA 2.326 58.236 55.803 0.178 0.000 0.863 137 Q CB -0.305 28.433 28.738 -0.000 0.000 0.904 137 Q HN 0.729 nan 8.270 nan 0.000 0.422 138 K N -0.029 120.376 120.400 0.008 0.000 2.504 138 K HA -0.108 4.219 4.320 0.011 0.000 0.195 138 K C 1.076 177.674 176.600 -0.003 0.000 1.036 138 K CA 1.293 57.580 56.287 -0.001 0.000 0.984 138 K CB -0.031 32.461 32.500 -0.013 0.000 0.788 138 K HN 0.517 nan 8.250 nan 0.000 0.488 139 E N 0.815 121.006 120.200 -0.015 0.000 2.498 139 E HA 0.088 4.444 4.350 0.011 0.000 0.203 139 E C -0.312 176.265 176.600 -0.039 0.000 1.013 139 E CA -0.393 55.989 56.400 -0.029 0.000 0.927 139 E CB 0.454 30.127 29.700 -0.045 0.000 1.012 139 E HN -0.056 nan 8.360 nan 0.000 0.482 140 V N 1.937 121.834 119.914 -0.028 0.000 2.614 140 V HA 0.126 4.252 4.120 0.011 0.000 0.291 140 V C 0.073 176.184 176.094 0.029 0.000 1.049 140 V CA -0.510 61.773 62.300 -0.027 0.000 1.038 140 V CB 1.526 33.354 31.823 0.008 0.000 0.980 140 V HN 0.096 nan 8.190 nan 0.000 0.481 141 V N 4.775 124.708 119.914 0.032 0.000 2.459 141 V HA 0.287 4.414 4.120 0.011 0.000 0.295 141 V C -0.576 175.596 176.094 0.131 0.000 1.029 141 V CA -0.880 61.464 62.300 0.073 0.000 0.874 141 V CB 1.584 33.432 31.823 0.042 0.000 0.985 141 V HN 0.724 nan 8.190 nan 0.000 0.438 142 Y N 3.128 123.439 120.300 0.019 0.000 2.569 142 Y HA 0.368 4.925 4.550 0.011 0.000 0.332 142 Y C 1.306 177.220 175.900 0.023 0.000 1.120 142 Y CA -0.220 57.895 58.100 0.024 0.000 1.416 142 Y CB 1.130 39.603 38.460 0.021 0.000 1.210 142 Y HN 0.719 nan 8.280 nan 0.000 0.528 143 G N 6.694 115.317 108.800 -0.295 0.000 3.340 143 G HA2 0.042 4.009 3.960 0.011 0.000 0.240 143 G HA3 0.042 4.009 3.960 0.011 0.000 0.240 143 G C -0.160 174.565 174.900 -0.293 0.000 1.327 143 G CA -0.369 44.587 45.100 -0.240 0.000 1.170 143 G HN 0.542 nan 8.290 nan 0.000 0.520 144 L N 1.887 122.918 121.223 -0.321 0.000 2.395 144 L HA 0.263 4.610 4.340 0.011 0.000 0.268 144 L C 1.717 178.574 176.870 -0.022 0.000 1.223 144 L CA 0.094 54.836 54.840 -0.163 0.000 1.093 144 L CB -0.726 41.318 42.059 -0.025 0.000 1.349 144 L HN 0.163 nan 8.230 nan 0.000 0.427 145 T N 1.297 115.837 114.554 -0.024 0.000 2.564 145 T HA -0.303 4.054 4.350 0.011 0.000 0.264 145 T C 1.381 176.131 174.700 0.084 0.000 1.100 145 T CA 2.337 64.457 62.100 0.034 0.000 1.171 145 T CB -0.122 68.768 68.868 0.037 0.000 0.863 145 T HN 0.563 nan 8.240 nan 0.000 0.430 146 E N 0.249 120.519 120.200 0.116 0.000 2.267 146 E HA -0.039 4.318 4.350 0.011 0.000 0.197 146 E C 2.016 178.718 176.600 0.170 0.000 0.998 146 E CA 0.600 57.110 56.400 0.182 0.000 0.830 146 E CB -0.201 29.668 29.700 0.282 0.000 0.751 146 E HN 0.470 nan 8.360 nan 0.000 0.491 147 I N -0.886 119.768 120.570 0.140 0.000 2.810 147 I HA -0.008 4.169 4.170 0.011 0.000 0.262 147 I C 1.355 177.525 176.117 0.089 0.000 1.131 147 I CA 0.787 62.157 61.300 0.117 0.000 1.453 147 I CB -0.357 37.724 38.000 0.133 0.000 1.161 147 I HN 0.076 nan 8.210 nan 0.000 0.444 148 L N 0.421 121.697 121.223 0.088 0.000 3.017 148 L HA 0.274 4.620 4.340 0.011 0.000 0.255 148 L C 2.056 178.962 176.870 0.060 0.000 1.247 148 L CA -0.100 54.785 54.840 0.075 0.000 1.038 148 L CB 0.009 42.126 42.059 0.097 0.000 1.380 148 L HN 0.121 nan 8.230 nan 0.000 0.548 149 R N 0.998 121.535 120.500 0.062 0.000 2.136 149 R HA -0.233 4.114 4.340 0.011 0.000 0.242 149 R C 1.781 178.110 176.300 0.048 0.000 1.131 149 R CA 2.010 58.146 56.100 0.060 0.000 0.937 149 R CB 0.139 30.479 30.300 0.068 0.000 0.863 149 R HN 0.335 nan 8.270 nan 0.000 0.435 150 E N 0.442 120.667 120.200 0.041 0.000 2.118 150 E HA -0.180 4.176 4.350 0.011 0.000 0.195 150 E C 1.664 178.280 176.600 0.027 0.000 0.992 150 E CA 1.262 57.680 56.400 0.031 0.000 0.804 150 E CB -0.276 29.439 29.700 0.025 0.000 0.741 150 E HN 0.473 nan 8.360 nan 0.000 0.458 151 D N 0.144 120.563 120.400 0.031 0.000 2.162 151 D HA -0.021 4.626 4.640 0.011 0.000 0.203 151 D C 2.192 178.507 176.300 0.025 0.000 0.967 151 D CA 0.342 54.358 54.000 0.027 0.000 0.840 151 D CB -0.072 40.749 40.800 0.035 0.000 0.972 151 D HN 0.214 nan 8.370 nan 0.000 0.482 152 I N 1.252 121.841 120.570 0.031 0.000 2.226 152 I HA -0.263 3.913 4.170 0.011 0.000 0.245 152 I C 2.272 178.403 176.117 0.023 0.000 1.100 152 I CA 1.129 62.444 61.300 0.026 0.000 1.374 152 I CB -0.167 37.853 38.000 0.033 0.000 1.057 152 I HN -0.097 nan 8.210 nan 0.000 0.413 153 K N 1.277 121.695 120.400 0.030 0.000 2.113 153 K HA -0.189 4.138 4.320 0.011 0.000 0.208 153 K C 1.440 178.048 176.600 0.013 0.000 1.047 153 K CA 1.433 57.737 56.287 0.029 0.000 0.928 153 K CB -0.124 32.394 32.500 0.030 0.000 0.716 153 K HN 0.461 nan 8.250 nan 0.000 0.446 154 K N -0.299 120.105 120.400 0.006 0.000 2.437 154 K HA 0.340 4.667 4.320 0.011 0.000 0.205 154 K C -0.093 176.500 176.600 -0.012 0.000 1.026 154 K CA -0.251 56.034 56.287 -0.004 0.000 1.153 154 K CB 1.010 33.509 32.500 -0.003 0.000 0.863 154 K HN -0.076 nan 8.250 nan 0.000 0.502 155 A N 1.630 124.442 122.820 -0.014 0.000 2.295 155 A HA 0.362 4.689 4.320 0.011 0.000 0.318 155 A C 0.710 178.267 177.584 -0.046 0.000 1.134 155 A CA -0.741 51.279 52.037 -0.028 0.000 0.827 155 A CB 1.216 20.203 19.000 -0.022 0.000 1.136 155 A HN 0.359 nan 8.150 nan 0.000 0.493 156 R N 0.236 120.697 120.500 -0.065 0.000 2.146 156 R HA 0.221 4.568 4.340 0.011 0.000 0.206 156 R C -0.502 175.730 176.300 -0.114 0.000 1.049 156 R CA 0.355 56.405 56.100 -0.084 0.000 1.029 156 R CB 0.023 30.272 30.300 -0.084 0.000 0.949 156 R HN 0.533 nan 8.270 nan 0.000 0.471 157 L N 1.742 122.887 121.223 -0.129 0.000 2.319 157 L HA 0.447 4.793 4.340 0.011 0.000 0.281 157 L C -1.483 175.305 176.870 -0.136 0.000 1.005 157 L CA -0.646 54.087 54.840 -0.178 0.000 0.828 157 L CB 1.971 43.859 42.059 -0.284 0.000 1.227 157 L HN -0.231 nan 8.230 nan 0.000 0.415 158 V N 4.598 124.450 119.914 -0.104 0.000 2.495 158 V HA 0.755 4.882 4.120 0.011 0.000 0.298 158 V C 0.202 176.283 176.094 -0.020 0.000 1.031 158 V CA -0.569 61.703 62.300 -0.047 0.000 0.871 158 V CB 1.652 33.459 31.823 -0.028 0.000 0.988 158 V HN 0.918 nan 8.190 nan 0.000 0.432 159 A N 3.818 126.658 122.820 0.033 0.000 2.316 159 A HA 0.473 4.800 4.320 0.011 0.000 0.311 159 A C 0.121 177.712 177.584 0.011 0.000 1.339 159 A CA -0.293 51.802 52.037 0.096 0.000 0.960 159 A CB -0.390 18.743 19.000 0.222 0.000 1.152 159 A HN 0.835 nan 8.150 nan 0.000 0.547 160 N N 3.866 122.565 118.700 -0.001 0.000 2.475 160 N HA 0.258 5.005 4.740 0.011 0.000 0.267 160 N C -2.169 173.268 175.510 -0.122 0.000 1.169 160 N CA -1.080 51.923 53.050 -0.079 0.000 0.947 160 N CB 0.778 39.258 38.487 -0.011 0.000 1.061 160 N HN 0.400 nan 8.380 nan 0.000 0.466 161 P HA 0.091 nan 4.420 nan 0.000 0.270 161 P C 0.175 177.416 177.300 -0.099 0.000 1.227 161 P CA -0.291 62.647 63.100 -0.270 0.000 0.788 161 P CB 0.388 31.770 31.700 -0.529 0.000 0.926 162 G N -0.572 108.179 108.800 -0.082 0.000 2.616 162 G HA2 0.239 4.206 3.960 0.011 0.000 0.268 162 G HA3 0.239 4.206 3.960 0.011 0.000 0.268 162 G C 1.393 176.201 174.900 -0.153 0.000 1.213 162 G CA -0.325 44.685 45.100 -0.150 0.000 0.926 162 G HN 0.698 nan 8.290 nan 0.000 0.523 163 C N -1.286 117.962 119.300 -0.088 0.000 2.496 163 C HA -0.048 4.419 4.460 0.011 0.000 0.281 163 C C 2.241 177.192 174.990 -0.066 0.000 1.250 163 C CA 0.950 59.913 59.018 -0.092 0.000 1.717 163 C CB -1.585 26.081 27.740 -0.123 0.000 2.082 163 C HN 0.614 nan 8.230 nan 0.000 0.472 164 Y N 2.817 123.143 120.300 0.044 0.000 2.081 164 Y HA -0.049 4.507 4.550 0.011 0.000 0.280 164 Y C 0.193 176.034 175.900 -0.098 0.000 1.163 164 Y CA 2.398 60.530 58.100 0.054 0.000 1.135 164 Y CB -2.311 36.293 38.460 0.240 0.000 0.970 164 Y HN 0.272 nan 8.280 nan 0.000 0.498 165 P HA -0.149 nan 4.420 nan 0.000 0.216 165 P C 1.566 178.864 177.300 -0.004 0.000 1.150 165 P CA 2.481 65.529 63.100 -0.086 0.000 0.843 165 P CB -0.132 31.499 31.700 -0.115 0.000 0.787 166 T N -1.041 113.503 114.554 -0.016 0.000 2.708 166 T HA -0.149 4.207 4.350 0.011 0.000 0.266 166 T C 1.849 176.553 174.700 0.008 0.000 1.037 166 T CA 2.223 64.314 62.100 -0.014 0.000 1.146 166 T CB -1.347 67.486 68.868 -0.058 0.000 0.865 166 T HN 0.332 nan 8.240 nan 0.000 0.435 167 T N 0.407 114.977 114.554 0.027 0.000 2.962 167 T HA 0.074 4.430 4.350 0.011 0.000 0.270 167 T C 1.920 176.655 174.700 0.058 0.000 1.088 167 T CA 0.720 62.848 62.100 0.047 0.000 1.127 167 T CB -0.552 68.370 68.868 0.090 0.000 0.883 167 T HN 0.392 nan 8.240 nan 0.000 0.493 168 I N 0.417 121.019 120.570 0.053 0.000 2.556 168 I HA 0.006 4.182 4.170 0.011 0.000 0.251 168 I C 2.950 179.094 176.117 0.046 0.000 1.105 168 I CA 0.605 61.931 61.300 0.044 0.000 1.436 168 I CB -0.271 37.731 38.000 0.004 0.000 1.139 168 I HN 0.197 nan 8.210 nan 0.000 0.438 169 Q N 0.845 120.674 119.800 0.048 0.000 2.119 169 Q HA -0.106 4.240 4.340 0.011 0.000 0.201 169 Q C 2.382 178.445 176.000 0.104 0.000 0.972 169 Q CA 1.201 57.048 55.803 0.073 0.000 0.847 169 Q CB -0.053 28.743 28.738 0.098 0.000 0.903 169 Q HN 0.483 nan 8.270 nan 0.000 0.433 170 L N 0.559 121.838 121.223 0.093 0.000 2.013 170 L HA -0.197 4.150 4.340 0.011 0.000 0.212 170 L C -0.678 176.309 176.870 0.194 0.000 1.073 170 L CA 1.506 56.418 54.840 0.121 0.000 0.753 170 L CB -1.243 40.795 42.059 -0.035 0.000 0.890 170 L HN 0.230 nan 8.230 nan 0.000 0.432 171 P HA -0.079 nan 4.420 nan 0.000 0.217 171 P C 1.867 179.243 177.300 0.127 0.000 1.154 171 P CA 1.093 64.278 63.100 0.141 0.000 0.841 171 P CB 0.138 31.890 31.700 0.087 0.000 0.790 172 L N -1.160 120.121 121.223 0.096 0.000 2.109 172 L HA -0.079 4.268 4.340 0.011 0.000 0.207 172 L C 2.352 179.264 176.870 0.070 0.000 1.086 172 L CA 0.956 55.842 54.840 0.077 0.000 0.760 172 L CB -1.055 41.041 42.059 0.062 0.000 0.910 172 L HN -0.159 nan 8.230 nan 0.000 0.437 173 V N 0.742 120.703 119.914 0.080 0.000 2.255 173 V HA -0.192 3.934 4.120 0.011 0.000 0.247 173 V C -0.079 176.039 176.094 0.041 0.000 1.051 173 V CA 2.234 64.570 62.300 0.061 0.000 1.018 173 V CB -1.509 30.361 31.823 0.079 0.000 0.641 173 V HN 0.331 nan 8.190 nan 0.000 0.445 174 P HA -0.123 nan 4.420 nan 0.000 0.216 174 P C 1.886 179.186 177.300 0.000 0.000 1.150 174 P CA 1.404 64.494 63.100 -0.017 0.000 0.837 174 P CB -0.052 31.607 31.700 -0.068 0.000 0.786 175 L N -1.768 119.472 121.223 0.029 0.000 2.093 175 L HA -0.128 4.218 4.340 0.011 0.000 0.208 175 L C 2.428 179.318 176.870 0.034 0.000 1.085 175 L CA 1.212 56.071 54.840 0.032 0.000 0.755 175 L CB -0.873 41.215 42.059 0.048 0.000 0.904 175 L HN -0.027 nan 8.230 nan 0.000 0.435 176 L N -0.196 121.050 121.223 0.038 0.000 2.072 176 L HA -0.191 4.156 4.340 0.011 0.000 0.205 176 L C 2.690 179.576 176.870 0.027 0.000 1.079 176 L CA 1.146 56.011 54.840 0.041 0.000 0.752 176 L CB -0.396 41.685 42.059 0.037 0.000 0.906 176 L HN 0.220 nan 8.230 nan 0.000 0.436 177 K N 0.475 120.884 120.400 0.014 0.000 2.152 177 K HA -0.162 4.165 4.320 0.011 0.000 0.206 177 K C 1.679 178.282 176.600 0.004 0.000 1.048 177 K CA 1.396 57.686 56.287 0.005 0.000 0.933 177 K CB -0.014 32.483 32.500 -0.006 0.000 0.721 177 K HN 0.293 nan 8.250 nan 0.000 0.447 178 A N 0.855 123.677 122.820 0.005 0.000 2.307 178 A HA 0.072 4.399 4.320 0.011 0.000 0.218 178 A C -0.164 177.429 177.584 0.015 0.000 1.228 178 A CA -0.013 52.026 52.037 0.004 0.000 0.857 178 A CB -0.128 18.869 19.000 -0.004 0.000 0.897 178 A HN 0.527 nan 8.150 nan 0.000 0.495 179 N N -0.736 117.979 118.700 0.025 0.000 2.721 179 N HA -0.174 4.572 4.740 0.011 0.000 0.249 179 N C 0.514 176.044 175.510 0.033 0.000 1.072 179 N CA 1.074 54.145 53.050 0.035 0.000 0.710 179 N CB -1.560 36.946 38.487 0.031 0.000 0.993 179 N HN 0.589 nan 8.380 nan 0.000 0.547 180 L N -0.350 120.892 121.223 0.033 0.000 2.446 180 L HA 0.229 4.575 4.340 0.011 0.000 0.219 180 L C 1.284 178.178 176.870 0.040 0.000 1.116 180 L CA 0.614 55.473 54.840 0.033 0.000 0.844 180 L CB -0.011 42.065 42.059 0.029 0.000 0.970 180 L HN 0.312 nan 8.230 nan 0.000 0.457 181 I N -3.969 116.630 120.570 0.049 0.000 2.865 181 I HA 0.407 4.583 4.170 0.011 0.000 0.302 181 I C -0.690 175.464 176.117 0.061 0.000 1.140 181 I CA -1.058 60.274 61.300 0.054 0.000 1.021 181 I CB 1.969 40.006 38.000 0.063 0.000 1.233 181 I HN -0.172 nan 8.210 nan 0.000 0.427 182 K N 2.788 123.216 120.400 0.046 0.000 2.168 182 K HA 0.210 4.537 4.320 0.011 0.000 0.258 182 K C 0.498 177.137 176.600 0.064 0.000 1.010 182 K CA -0.420 55.880 56.287 0.021 0.000 0.929 182 K CB 0.412 32.896 32.500 -0.026 0.000 0.998 182 K HN 0.792 nan 8.250 nan 0.000 0.479 183 H N 0.023 119.111 119.070 0.030 0.000 2.517 183 H HA 0.200 4.762 4.556 0.011 0.000 0.282 183 H C -0.686 174.662 175.328 0.034 0.000 1.023 183 H CA -0.267 55.799 56.048 0.031 0.000 1.169 183 H CB 0.492 30.269 29.762 0.025 0.000 1.454 183 H HN 0.431 nan 8.280 nan 0.000 0.556 184 E N 1.117 121.274 120.200 -0.071 0.000 2.222 184 E HA 0.203 4.559 4.350 0.011 0.000 0.272 184 E C 0.258 176.872 176.600 0.025 0.000 0.982 184 E CA -0.788 55.595 56.400 -0.028 0.000 0.842 184 E CB 0.700 30.344 29.700 -0.093 0.000 1.144 184 E HN 0.175 nan 8.360 nan 0.000 0.397 185 N N 0.916 119.642 118.700 0.044 0.000 2.735 185 N HA -0.217 4.529 4.740 0.011 0.000 0.248 185 N C -0.882 174.676 175.510 0.080 0.000 1.083 185 N CA 0.622 53.705 53.050 0.054 0.000 0.703 185 N CB -1.307 37.202 38.487 0.036 0.000 1.005 185 N HN 0.479 nan 8.380 nan 0.000 0.550 186 I N 1.442 122.069 120.570 0.094 0.000 2.363 186 I HA 0.191 4.367 4.170 0.011 0.000 0.292 186 I C 0.825 177.020 176.117 0.130 0.000 1.075 186 I CA -0.050 61.318 61.300 0.112 0.000 1.333 186 I CB 0.382 38.444 38.000 0.104 0.000 1.415 186 I HN 0.004 nan 8.210 nan 0.000 0.502 187 I N 7.867 128.540 120.570 0.171 0.000 2.354 187 I HA 0.395 4.572 4.170 0.011 0.000 0.292 187 I C -0.322 175.951 176.117 0.260 0.000 0.989 187 I CA -0.467 60.951 61.300 0.196 0.000 1.188 187 I CB 1.474 39.577 38.000 0.172 0.000 1.342 187 I HN 0.399 nan 8.210 nan 0.000 0.457 188 I N 5.451 126.152 120.570 0.218 0.000 2.382 188 I HA 0.254 4.431 4.170 0.011 0.000 0.286 188 I C -0.434 175.783 176.117 0.168 0.000 1.002 188 I CA -0.327 61.102 61.300 0.215 0.000 1.135 188 I CB 1.432 39.596 38.000 0.274 0.000 1.288 188 I HN 0.503 nan 8.210 nan 0.000 0.448 189 D N 6.762 127.259 120.400 0.161 0.000 2.454 189 D HA 0.523 5.170 4.640 0.011 0.000 0.225 189 D C -0.687 175.634 176.300 0.035 0.000 1.081 189 D CA -0.108 53.945 54.000 0.090 0.000 0.864 189 D CB 1.589 42.466 40.800 0.128 0.000 1.040 189 D HN 0.605 nan 8.370 nan 0.000 0.517 190 A N 3.439 126.260 122.820 0.001 0.000 2.294 190 A HA 0.733 5.059 4.320 0.011 0.000 0.330 190 A C -0.546 177.144 177.584 0.177 0.000 1.133 190 A CA -0.628 51.465 52.037 0.092 0.000 0.836 190 A CB 1.065 20.124 19.000 0.098 0.000 1.190 190 A HN 0.435 nan 8.150 nan 0.000 0.492 191 K N 0.175 120.747 120.400 0.288 0.000 2.422 191 K HA 0.724 5.050 4.320 0.011 0.000 0.251 191 K C -0.816 175.973 176.600 0.314 0.000 0.933 191 K CA -0.345 56.107 56.287 0.275 0.000 0.798 191 K CB 2.107 34.678 32.500 0.119 0.000 1.238 191 K HN 0.647 nan 8.250 nan 0.000 0.428 192 S N 0.385 116.261 115.700 0.293 0.000 2.541 192 S HA 0.726 5.202 4.470 0.011 0.000 0.271 192 S C -0.535 174.122 174.600 0.095 0.000 1.133 192 S CA -0.653 57.636 58.200 0.148 0.000 0.876 192 S CB 1.121 64.376 63.200 0.091 0.000 1.105 192 S HN 0.730 nan 8.310 nan 0.000 0.470 193 G N 1.142 109.951 108.800 0.016 0.000 2.594 193 G HA2 0.341 4.307 3.960 0.011 0.000 0.243 193 G HA3 0.341 4.307 3.960 0.011 0.000 0.243 193 G C 1.025 175.924 174.900 -0.002 0.000 1.229 193 G CA -0.111 44.984 45.100 -0.008 0.000 0.843 193 G HN 1.013 nan 8.290 nan 0.000 0.578 194 V N 1.432 121.338 119.914 -0.013 0.000 3.078 194 V HA -0.131 3.996 4.120 0.011 0.000 0.265 194 V C 2.778 178.886 176.094 0.022 0.000 1.122 194 V CA 2.366 64.659 62.300 -0.011 0.000 1.141 194 V CB -0.568 31.242 31.823 -0.021 0.000 0.735 194 V HN 0.906 nan 8.190 nan 0.000 0.498 195 S N 0.039 115.737 115.700 -0.004 0.000 2.442 195 S HA -0.073 4.403 4.470 0.011 0.000 0.236 195 S C 1.996 176.660 174.600 0.107 0.000 1.007 195 S CA 1.245 59.449 58.200 0.006 0.000 0.965 195 S CB -0.806 62.300 63.200 -0.158 0.000 0.773 195 S HN 0.664 nan 8.310 nan 0.000 0.504 196 G N 0.814 109.649 108.800 0.057 0.000 2.509 196 G HA2 0.213 4.180 3.960 0.011 0.000 0.218 196 G HA3 0.213 4.180 3.960 0.011 0.000 0.218 196 G C 1.379 176.345 174.900 0.111 0.000 1.124 196 G CA 0.429 45.576 45.100 0.078 0.000 0.776 196 G HN 0.782 nan 8.290 nan 0.000 0.547 197 A N -0.372 122.501 122.820 0.089 0.000 2.208 197 A HA 0.530 4.857 4.320 0.011 0.000 0.209 197 A C 1.547 179.185 177.584 0.090 0.000 1.161 197 A CA 1.298 53.374 52.037 0.064 0.000 0.782 197 A CB -0.493 18.508 19.000 0.001 0.000 0.816 197 A HN 1.717 nan 8.150 nan 0.000 0.477 198 G N -1.126 107.769 108.800 0.157 0.000 2.757 198 G HA2 -0.195 3.771 3.960 0.011 0.000 0.638 198 G HA3 -0.195 3.771 3.960 0.011 0.000 0.638 198 G C 0.263 175.147 174.900 -0.027 0.000 1.344 198 G CA -0.004 45.146 45.100 0.084 0.000 0.855 198 G HN 0.455 nan 8.290 nan 0.000 0.537 199 R N 0.283 120.566 120.500 -0.362 0.000 2.334 199 R HA 0.290 4.637 4.340 0.011 0.000 0.220 199 R C 1.636 177.848 176.300 -0.147 0.000 0.917 199 R CA 0.695 56.554 56.100 -0.401 0.000 1.073 199 R CB -0.562 29.298 30.300 -0.733 0.000 1.056 199 R HN 1.084 nan 8.270 nan 0.000 0.506 200 G N 0.392 109.142 108.800 -0.083 0.000 2.305 200 G HA2 0.142 4.108 3.960 0.011 0.000 0.243 200 G HA3 0.142 4.108 3.960 0.011 0.000 0.243 200 G C -0.072 174.816 174.900 -0.020 0.000 1.288 200 G CA -0.122 44.953 45.100 -0.042 0.000 0.901 200 G HN 0.336 nan 8.290 nan 0.000 0.516 201 A N 3.564 126.372 122.820 -0.019 0.000 2.981 201 A HA 0.386 4.712 4.320 0.011 0.000 0.280 201 A C 0.902 178.487 177.584 0.000 0.000 1.797 201 A CA -0.222 51.812 52.037 -0.006 0.000 1.456 201 A CB -0.486 18.508 19.000 -0.010 0.000 1.057 201 A HN 0.699 nan 8.150 nan 0.000 0.602 202 K N 1.035 121.438 120.400 0.005 0.000 2.259 202 K HA 0.373 4.699 4.320 0.011 0.000 0.252 202 K C 0.319 176.922 176.600 0.006 0.000 0.936 202 K CA -0.725 55.564 56.287 0.003 0.000 0.810 202 K CB 2.058 34.558 32.500 -0.001 0.000 1.143 202 K HN 0.397 nan 8.250 nan 0.000 0.427 203 E N 2.260 122.462 120.200 0.004 0.000 2.086 203 E HA -0.293 4.063 4.350 0.011 0.000 0.200 203 E C 1.643 178.243 176.600 0.000 0.000 1.012 203 E CA 2.031 58.434 56.400 0.005 0.000 0.812 203 E CB -0.116 29.585 29.700 0.003 0.000 0.743 203 E HN 0.791 nan 8.360 nan 0.000 0.453 204 A N 0.867 123.682 122.820 -0.008 0.000 2.024 204 A HA -0.164 4.162 4.320 0.011 0.000 0.220 204 A C 1.554 179.122 177.584 -0.026 0.000 1.164 204 A CA 1.484 53.509 52.037 -0.020 0.000 0.643 204 A CB -0.268 18.715 19.000 -0.029 0.000 0.806 204 A HN 0.262 nan 8.150 nan 0.000 0.451 205 N N -0.364 118.329 118.700 -0.013 0.000 2.235 205 N HA 0.235 4.982 4.740 0.011 0.000 0.209 205 N C -0.142 175.379 175.510 0.019 0.000 1.122 205 N CA -0.025 53.021 53.050 -0.006 0.000 0.845 205 N CB 0.068 38.559 38.487 0.007 0.000 1.004 205 N HN 0.428 nan 8.380 nan 0.000 0.499 206 L N 0.274 121.511 121.223 0.023 0.000 2.467 206 L HA -0.008 4.339 4.340 0.011 0.000 0.270 206 L C 1.850 178.755 176.870 0.058 0.000 1.205 206 L CA -0.270 54.605 54.840 0.057 0.000 0.828 206 L CB 0.409 42.499 42.059 0.053 0.000 1.101 206 L HN 0.099 nan 8.230 nan 0.000 0.479 207 Y N 1.402 121.710 120.300 0.012 0.000 2.114 207 Y HA -0.314 4.240 4.550 0.008 0.000 0.282 207 Y C 2.496 178.400 175.900 0.007 0.000 1.165 207 Y CA 2.206 60.311 58.100 0.009 0.000 1.148 207 Y CB 0.085 38.551 38.460 0.010 0.000 0.972 207 Y HN 0.664 nan 8.280 nan 0.000 0.504 208 S N 0.080 115.870 115.700 0.150 0.000 2.442 208 S HA -0.156 4.321 4.470 0.011 0.000 0.236 208 S C 1.639 176.227 174.600 -0.020 0.000 1.007 208 S CA 1.359 59.607 58.200 0.080 0.000 0.965 208 S CB -0.182 63.079 63.200 0.101 0.000 0.773 208 S HN 0.537 nan 8.310 nan 0.000 0.504 209 E N 0.394 120.573 120.200 -0.036 0.000 2.216 209 E HA 0.139 4.495 4.350 0.011 0.000 0.192 209 E C 1.809 178.359 176.600 -0.083 0.000 0.973 209 E CA 0.358 56.731 56.400 -0.045 0.000 0.851 209 E CB 0.001 29.686 29.700 -0.025 0.000 0.804 209 E HN 0.411 nan 8.360 nan 0.000 0.477 210 I N 1.312 121.801 120.570 -0.134 0.000 2.429 210 I HA 0.047 4.223 4.170 0.011 0.000 0.247 210 I C 1.302 177.291 176.117 -0.213 0.000 1.099 210 I CA 0.181 61.388 61.300 -0.154 0.000 1.422 210 I CB -1.144 36.767 38.000 -0.148 0.000 1.112 210 I HN -0.200 nan 8.210 nan 0.000 0.430 211 A N 1.468 124.051 122.820 -0.395 0.000 2.561 211 A HA -0.019 4.308 4.320 0.011 0.000 0.234 211 A C 0.798 178.267 177.584 -0.193 0.000 1.055 211 A CA 0.211 51.996 52.037 -0.421 0.000 0.756 211 A CB -0.118 18.370 19.000 -0.852 0.000 0.986 211 A HN 0.495 nan 8.150 nan 0.000 0.505 212 E N -1.003 119.126 120.200 -0.119 0.000 2.416 212 E HA -0.181 4.175 4.350 0.011 0.000 0.249 212 E C 0.207 176.785 176.600 -0.036 0.000 1.124 212 E CA 1.600 57.970 56.400 -0.051 0.000 0.732 212 E CB -1.975 27.708 29.700 -0.028 0.000 1.286 212 E HN 1.851 nan 8.360 nan 0.000 0.394 213 G N -0.569 108.209 108.800 -0.037 0.000 2.387 213 G HA2 0.583 4.550 3.960 0.011 0.000 0.294 213 G HA3 0.583 4.550 3.960 0.011 0.000 0.294 213 G C -0.629 174.268 174.900 -0.005 0.000 1.509 213 G CA -0.364 44.726 45.100 -0.016 0.000 0.806 213 G HN 0.278 nan 8.290 nan 0.000 0.546 214 I N -1.957 118.625 120.570 0.020 0.000 3.174 214 I HA 0.977 5.153 4.170 0.011 0.000 0.313 214 I C -0.256 175.900 176.117 0.065 0.000 1.155 214 I CA -1.133 60.198 61.300 0.051 0.000 0.977 214 I CB 2.503 40.550 38.000 0.078 0.000 1.248 214 I HN 1.118 nan 8.210 nan 0.000 0.453 215 S N 0.995 116.756 115.700 0.102 0.000 2.565 215 S HA 0.532 5.009 4.470 0.011 0.000 0.274 215 S C -0.903 173.756 174.600 0.099 0.000 1.144 215 S CA -0.835 57.417 58.200 0.086 0.000 0.849 215 S CB 1.171 64.399 63.200 0.047 0.000 1.103 215 S HN 0.779 nan 8.310 nan 0.000 0.455 216 S N 0.972 116.653 115.700 -0.032 0.000 2.645 216 S HA 0.869 5.346 4.470 0.011 0.000 0.266 216 S C -0.880 173.710 174.600 -0.017 0.000 1.258 216 S CA -0.460 57.563 58.200 -0.295 0.000 0.990 216 S CB 0.176 63.102 63.200 -0.457 0.000 0.967 216 S HN 1.156 nan 8.310 nan 0.000 0.556 217 Y N -3.606 116.532 120.300 -0.269 0.000 2.641 217 Y HA 0.583 5.139 4.550 0.010 0.000 0.333 217 Y C 0.118 175.939 175.900 -0.132 0.000 1.174 217 Y CA -0.897 57.122 58.100 -0.135 0.000 1.057 217 Y CB 0.370 38.798 38.460 -0.054 0.000 1.322 217 Y HN 0.895 nan 8.280 nan 0.000 0.457 218 G N 0.879 109.709 108.800 0.050 0.000 2.305 218 G HA2 -0.179 3.788 3.960 0.011 0.000 0.287 218 G HA3 -0.179 3.788 3.960 0.011 0.000 0.287 218 G C -0.359 174.477 174.900 -0.107 0.000 1.036 218 G CA 0.055 45.180 45.100 0.041 0.000 0.887 218 G HN 0.908 nan 8.290 nan 0.000 0.505 219 V N 0.017 119.862 119.914 -0.116 0.000 2.740 219 V HA 0.460 4.586 4.120 0.011 0.000 0.303 219 V C 1.949 178.018 176.094 -0.043 0.000 1.054 219 V CA 1.128 63.349 62.300 -0.131 0.000 1.106 219 V CB 0.754 32.510 31.823 -0.111 0.000 0.957 219 V HN 1.067 nan 8.190 nan 0.000 0.486 220 T N 2.692 117.229 114.554 -0.028 0.000 12.892 220 T HA -0.284 4.073 4.350 0.011 0.000 0.418 220 T C 0.554 175.327 174.700 0.122 0.000 1.450 220 T CA 1.875 63.996 62.100 0.036 0.000 2.382 220 T CB -0.566 68.313 68.868 0.019 0.000 2.816 220 T HN 0.752 nan 8.240 nan 0.000 0.702 221 R N 1.671 122.253 120.500 0.138 0.000 2.451 221 R HA 0.609 4.956 4.340 0.011 0.000 0.307 221 R C -0.877 175.605 176.300 0.303 0.000 0.965 221 R CA -0.653 55.619 56.100 0.286 0.000 0.865 221 R CB 1.568 31.956 30.300 0.146 0.000 1.174 221 R HN 0.463 nan 8.270 nan 0.000 0.455 222 H N 2.476 121.711 119.070 0.275 0.000 2.771 222 H HA 0.237 4.800 4.556 0.011 0.000 0.361 222 H C 0.247 175.622 175.328 0.077 0.000 1.108 222 H CA -0.606 55.532 56.048 0.150 0.000 1.201 222 H CB 1.587 31.422 29.762 0.121 0.000 1.681 222 H HN 0.524 nan 8.280 nan 0.000 0.534 223 R N 1.410 121.659 120.500 -0.418 0.000 2.261 223 R HA -0.133 4.213 4.340 0.011 0.000 0.236 223 R C 1.116 177.359 176.300 -0.094 0.000 1.141 223 R CA 1.377 57.281 56.100 -0.327 0.000 1.001 223 R CB -0.056 29.964 30.300 -0.465 0.000 0.866 223 R HN 0.667 nan 8.270 nan 0.000 0.468 224 H N -0.978 118.175 119.070 0.137 0.000 2.535 224 H HA 0.009 4.571 4.556 0.010 0.000 0.273 224 H C 1.971 177.139 175.328 -0.266 0.000 0.983 224 H CA 0.156 56.219 56.048 0.025 0.000 1.238 224 H CB 0.442 30.273 29.762 0.115 0.000 1.412 224 H HN -0.027 nan 8.280 nan 0.000 0.562 225 V N 2.334 122.127 119.914 -0.201 0.000 2.231 225 V HA -0.236 3.891 4.120 0.011 0.000 0.248 225 V C -0.354 175.479 176.094 -0.435 0.000 1.054 225 V CA 2.155 64.258 62.300 -0.328 0.000 1.015 225 V CB -1.249 30.402 31.823 -0.286 0.000 0.638 225 V HN 0.462 nan 8.190 nan 0.000 0.444 226 P HA -0.212 nan 4.420 nan 0.000 0.218 226 P C 1.566 178.695 177.300 -0.284 0.000 1.148 226 P CA 1.828 64.601 63.100 -0.545 0.000 0.822 226 P CB 0.067 31.238 31.700 -0.882 0.000 0.784 227 E N 0.045 120.104 120.200 -0.235 0.000 2.051 227 E HA -0.140 4.216 4.350 0.011 0.000 0.192 227 E C 2.176 178.663 176.600 -0.188 0.000 0.991 227 E CA 0.880 57.184 56.400 -0.159 0.000 0.799 227 E CB -0.440 29.225 29.700 -0.058 0.000 0.748 227 E HN 0.155 nan 8.360 nan 0.000 0.449 228 I N 1.158 121.610 120.570 -0.196 0.000 2.142 228 I HA -0.268 3.908 4.170 0.011 0.000 0.240 228 I C 2.317 178.351 176.117 -0.138 0.000 1.078 228 I CA 1.434 62.627 61.300 -0.179 0.000 1.343 228 I CB -0.300 37.547 38.000 -0.255 0.000 1.046 228 I HN 0.151 nan 8.210 nan 0.000 0.405 229 E N 0.310 120.428 120.200 -0.137 0.000 2.153 229 E HA -0.299 4.058 4.350 0.011 0.000 0.194 229 E C 2.099 178.641 176.600 -0.098 0.000 0.988 229 E CA 1.025 57.370 56.400 -0.092 0.000 0.811 229 E CB -0.206 29.454 29.700 -0.067 0.000 0.746 229 E HN 0.542 nan 8.360 nan 0.000 0.466 230 Q N 0.733 120.456 119.800 -0.130 0.000 2.030 230 Q HA -0.159 4.187 4.340 0.011 0.000 0.204 230 Q C 2.263 178.174 176.000 -0.147 0.000 0.986 230 Q CA 1.890 57.612 55.803 -0.135 0.000 0.843 230 Q CB -0.310 28.324 28.738 -0.175 0.000 0.904 230 Q HN 0.279 nan 8.270 nan 0.000 0.420 231 G N 1.075 109.766 108.800 -0.182 0.000 2.418 231 G HA2 -0.222 3.744 3.960 0.011 0.000 0.217 231 G HA3 -0.222 3.744 3.960 0.011 0.000 0.217 231 G C 1.422 176.280 174.900 -0.070 0.000 1.158 231 G CA 0.913 45.930 45.100 -0.138 0.000 0.771 231 G HN 0.328 nan 8.290 nan 0.000 0.545 232 L N 0.645 121.830 121.223 -0.063 0.000 2.056 232 L HA -0.046 4.300 4.340 0.011 0.000 0.207 232 L C 3.169 179.997 176.870 -0.069 0.000 1.078 232 L CA 1.131 55.944 54.840 -0.044 0.000 0.749 232 L CB -0.523 41.519 42.059 -0.029 0.000 0.901 232 L HN 0.168 nan 8.230 nan 0.000 0.433 233 S N -0.165 115.484 115.700 -0.084 0.000 2.368 233 S HA -0.180 4.297 4.470 0.011 0.000 0.225 233 S C 1.533 176.082 174.600 -0.086 0.000 1.030 233 S CA 1.345 59.484 58.200 -0.102 0.000 0.999 233 S CB -0.295 62.856 63.200 -0.081 0.000 0.844 233 S HN 0.441 nan 8.310 nan 0.000 0.459 234 D N 1.086 121.445 120.400 -0.069 0.000 2.123 234 D HA -0.073 4.573 4.640 0.011 0.000 0.196 234 D C 2.040 178.315 176.300 -0.041 0.000 0.992 234 D CA 0.949 54.918 54.000 -0.051 0.000 0.833 234 D CB -0.371 40.400 40.800 -0.048 0.000 0.954 234 D HN 0.274 nan 8.370 nan 0.000 0.455 235 V N 1.256 121.147 119.914 -0.038 0.000 2.407 235 V HA -0.092 4.035 4.120 0.011 0.000 0.245 235 V C 2.433 178.507 176.094 -0.034 0.000 1.041 235 V CA 1.569 63.855 62.300 -0.024 0.000 1.040 235 V CB -0.729 31.089 31.823 -0.009 0.000 0.671 235 V HN 0.151 nan 8.190 nan 0.000 0.455 236 A N -1.417 121.364 122.820 -0.065 0.000 2.167 236 A HA -0.083 4.244 4.320 0.011 0.000 0.214 236 A C 1.324 178.847 177.584 -0.103 0.000 1.151 236 A CA 0.602 52.583 52.037 -0.094 0.000 0.735 236 A CB -0.469 18.404 19.000 -0.212 0.000 0.802 236 A HN 0.661 nan 8.150 nan 0.000 0.467 237 Q N -0.755 118.994 119.800 -0.084 0.000 2.457 237 Q HA -0.175 4.172 4.340 0.011 0.000 0.283 237 Q C -0.133 175.820 176.000 -0.078 0.000 1.234 237 Q CA 0.784 56.550 55.803 -0.061 0.000 0.877 237 Q CB -1.811 26.910 28.738 -0.030 0.000 1.250 237 Q HN 0.564 nan 8.270 nan 0.000 0.481 238 S N -0.895 114.717 115.700 -0.147 0.000 2.543 238 S HA 0.383 4.860 4.470 0.011 0.000 0.274 238 S C -1.307 173.172 174.600 -0.203 0.000 1.149 238 S CA -1.020 57.082 58.200 -0.164 0.000 0.866 238 S CB 1.637 64.703 63.200 -0.224 0.000 1.111 238 S HN 0.286 nan 8.310 nan 0.000 0.457 239 K N 2.896 123.240 120.400 -0.094 0.000 2.412 239 K HA 0.379 4.705 4.320 0.011 0.000 0.284 239 K C -0.948 175.618 176.600 -0.057 0.000 1.046 239 K CA -0.103 56.152 56.287 -0.054 0.000 0.999 239 K CB 0.200 32.706 32.500 0.010 0.000 0.941 239 K HN 0.427 nan 8.250 nan 0.000 0.474 240 V N 4.299 124.177 119.914 -0.061 0.000 2.398 240 V HA 0.201 4.328 4.120 0.011 0.000 0.286 240 V C -0.218 175.910 176.094 0.056 0.000 1.026 240 V CA -0.608 61.698 62.300 0.011 0.000 0.868 240 V CB 1.765 33.568 31.823 -0.033 0.000 0.982 240 V HN 0.803 nan 8.190 nan 0.000 0.443 241 T N 4.987 119.603 114.554 0.103 0.000 2.772 241 T HA 0.564 4.920 4.350 0.011 0.000 0.288 241 T C -0.190 174.565 174.700 0.093 0.000 0.994 241 T CA -0.315 61.840 62.100 0.090 0.000 0.951 241 T CB 1.335 70.260 68.868 0.095 0.000 0.933 241 T HN 0.674 nan 8.240 nan 0.000 0.447 242 V N 1.063 121.027 119.914 0.083 0.000 3.177 242 V HA 0.926 5.052 4.120 0.011 0.000 0.319 242 V C -0.067 176.095 176.094 0.112 0.000 1.125 242 V CA -0.930 61.426 62.300 0.093 0.000 1.029 242 V CB 2.025 33.895 31.823 0.078 0.000 1.119 242 V HN 0.706 nan 8.190 nan 0.000 0.452 243 S N 1.393 117.168 115.700 0.125 0.000 2.498 243 S HA 0.727 5.203 4.470 0.011 0.000 0.317 243 S C -1.308 173.403 174.600 0.184 0.000 1.090 243 S CA -0.454 57.821 58.200 0.124 0.000 1.089 243 S CB 0.566 63.817 63.200 0.086 0.000 0.997 243 S HN 1.122 nan 8.310 nan 0.000 0.470 244 F N 4.184 124.120 119.950 -0.022 0.000 2.579 244 F HA 0.580 5.113 4.527 0.010 0.000 0.325 244 F C -0.847 174.866 175.800 -0.145 0.000 1.162 244 F CA -0.266 57.685 58.000 -0.082 0.000 0.946 244 F CB 1.789 40.728 39.000 -0.103 0.000 1.211 244 F HN 0.439 nan 8.300 nan 0.000 0.447 245 T N 7.771 121.899 114.554 -0.709 0.000 2.833 245 T HA 0.417 4.774 4.350 0.011 0.000 0.297 245 T C -2.839 171.292 174.700 -0.949 0.000 1.015 245 T CA -1.347 60.299 62.100 -0.758 0.000 0.963 245 T CB 1.601 70.282 68.868 -0.311 0.000 0.955 245 T HN 0.267 nan 8.240 nan 0.000 0.449 246 P HA 0.480 nan 4.420 nan 0.000 0.277 246 P C -0.862 175.912 177.300 -0.876 0.000 1.240 246 P CA -0.497 61.850 63.100 -1.255 0.000 0.798 246 P CB 0.530 31.096 31.700 -1.890 0.000 0.979 247 H N -0.058 118.874 119.070 -0.230 0.000 2.865 247 H HA 0.464 5.027 4.556 0.011 0.000 0.362 247 H C -1.094 174.477 175.328 0.406 0.000 1.114 247 H CA -0.689 55.424 56.048 0.109 0.000 1.208 247 H CB 1.035 30.815 29.762 0.030 0.000 1.727 247 H HN 0.197 nan 8.280 nan 0.000 0.534 248 L N 3.500 125.008 121.223 0.476 0.000 2.265 248 L HA 0.364 4.710 4.340 0.011 0.000 0.288 248 L C -0.826 176.127 176.870 0.139 0.000 1.058 248 L CA -0.260 54.722 54.840 0.236 0.000 0.809 248 L CB 0.288 42.333 42.059 -0.022 0.000 1.179 248 L HN 0.579 nan 8.230 nan 0.000 0.429 249 M N 7.337 127.001 119.600 0.106 0.000 2.318 249 M HA 0.389 4.876 4.480 0.011 0.000 0.347 249 M C -2.131 174.170 176.300 0.002 0.000 1.175 249 M CA -2.208 53.124 55.300 0.053 0.000 1.075 249 M CB 1.168 33.796 32.600 0.046 0.000 1.614 249 M HN 0.371 nan 8.290 nan 0.000 0.456 250 P HA 0.218 nan 4.420 nan 0.000 0.237 250 P C -1.200 176.074 177.300 -0.043 0.000 1.788 250 P CA 0.095 63.161 63.100 -0.057 0.000 1.061 250 P CB -0.521 31.138 31.700 -0.069 0.000 1.967 251 M N -0.729 118.849 119.600 -0.037 0.000 2.732 251 M HA 0.387 4.873 4.480 0.011 0.000 0.272 251 M C -0.328 175.948 176.300 -0.040 0.000 1.203 251 M CA -0.912 54.367 55.300 -0.034 0.000 0.841 251 M CB 1.031 33.601 32.600 -0.049 0.000 1.685 251 M HN -0.276 nan 8.290 nan 0.000 0.492 252 I N 0.347 120.887 120.570 -0.050 0.000 2.188 252 I HA 0.055 4.232 4.170 0.011 0.000 0.237 252 I C 0.994 177.054 176.117 -0.095 0.000 1.073 252 I CA 0.906 62.159 61.300 -0.078 0.000 1.359 252 I CB -0.104 37.834 38.000 -0.103 0.000 1.083 252 I HN 0.644 nan 8.210 nan 0.000 0.412 253 R N 0.376 120.817 120.500 -0.098 0.000 2.758 253 R HA 0.635 4.982 4.340 0.011 0.000 0.265 253 R C -0.609 175.638 176.300 -0.087 0.000 1.016 253 R CA -0.269 55.771 56.100 -0.099 0.000 1.040 253 R CB 1.660 31.896 30.300 -0.107 0.000 1.152 253 R HN 0.352 nan 8.270 nan 0.000 0.503 254 G N 1.055 109.805 108.800 -0.083 0.000 2.697 254 G HA2 0.099 4.065 3.960 0.011 0.000 0.684 254 G HA3 0.099 4.065 3.960 0.011 0.000 0.684 254 G C -1.221 173.647 174.900 -0.053 0.000 1.274 254 G CA -0.806 44.249 45.100 -0.075 0.000 0.806 254 G HN 0.535 nan 8.290 nan 0.000 0.644 255 M N 1.550 121.127 119.600 -0.037 0.000 2.365 255 M HA 0.732 5.219 4.480 0.011 0.000 0.287 255 M C -1.317 175.008 176.300 0.041 0.000 1.154 255 M CA -0.736 54.562 55.300 -0.003 0.000 0.941 255 M CB 2.140 34.698 32.600 -0.069 0.000 1.704 255 M HN 0.878 nan 8.290 nan 0.000 0.479 256 Q N 2.406 122.266 119.800 0.100 0.000 2.331 256 Q HA 0.604 4.950 4.340 0.011 0.000 0.272 256 Q C -1.891 174.197 176.000 0.146 0.000 1.062 256 Q CA -0.509 55.353 55.803 0.098 0.000 0.806 256 Q CB 2.635 31.411 28.738 0.062 0.000 1.312 256 Q HN 0.781 nan 8.270 nan 0.000 0.431 257 S N 1.840 117.617 115.700 0.127 0.000 2.498 257 S HA 0.457 4.934 4.470 0.011 0.000 0.317 257 S C -1.064 173.557 174.600 0.034 0.000 1.090 257 S CA -0.402 57.874 58.200 0.127 0.000 1.089 257 S CB 1.662 64.958 63.200 0.159 0.000 0.997 257 S HN 0.567 nan 8.310 nan 0.000 0.470 258 T N 4.350 118.890 114.554 -0.022 0.000 2.753 258 T HA 0.457 4.814 4.350 0.011 0.000 0.297 258 T C -0.088 174.432 174.700 -0.300 0.000 0.981 258 T CA -0.241 61.751 62.100 -0.180 0.000 0.956 258 T CB -0.120 68.640 68.868 -0.180 0.000 0.936 258 T HN 0.433 nan 8.240 nan 0.000 0.463 259 I N 3.854 124.239 120.570 -0.308 0.000 2.321 259 I HA 0.332 4.509 4.170 0.011 0.000 0.291 259 I C -0.827 175.085 176.117 -0.342 0.000 0.998 259 I CA -0.974 60.198 61.300 -0.213 0.000 1.227 259 I CB 0.900 38.878 38.000 -0.036 0.000 1.368 259 I HN 0.564 nan 8.210 nan 0.000 0.466 260 Y N 6.244 126.581 120.300 0.061 0.000 2.385 260 Y HA 0.487 5.044 4.550 0.011 0.000 0.341 260 Y C 0.260 176.194 175.900 0.056 0.000 0.965 260 Y CA -0.868 57.264 58.100 0.054 0.000 1.180 260 Y CB 1.190 39.672 38.460 0.037 0.000 1.139 260 Y HN 0.350 nan 8.280 nan 0.000 0.502 261 V N -0.262 119.746 119.914 0.157 0.000 3.046 261 V HA 0.618 4.745 4.120 0.011 0.000 0.316 261 V C -0.675 175.481 176.094 0.102 0.000 1.104 261 V CA -1.238 61.133 62.300 0.117 0.000 1.006 261 V CB 2.269 34.145 31.823 0.088 0.000 1.058 261 V HN 0.673 nan 8.190 nan 0.000 0.440 262 E N 2.106 122.353 120.200 0.078 0.000 2.134 262 E HA 0.508 4.864 4.350 0.011 0.000 0.278 262 E C -0.538 176.092 176.600 0.051 0.000 0.959 262 E CA -0.659 55.776 56.400 0.059 0.000 0.783 262 E CB 1.436 31.160 29.700 0.040 0.000 1.095 262 E HN 0.739 nan 8.360 nan 0.000 0.399 263 M N 2.292 121.922 119.600 0.049 0.000 2.241 263 M HA 0.285 4.771 4.480 0.011 0.000 0.335 263 M C 0.365 176.684 176.300 0.032 0.000 1.122 263 M CA -0.314 55.012 55.300 0.043 0.000 1.164 263 M CB 1.053 33.679 32.600 0.044 0.000 1.459 263 M HN 0.544 nan 8.290 nan 0.000 0.461 264 A N 2.610 125.448 122.820 0.031 0.000 2.346 264 A HA 0.434 4.760 4.320 0.011 0.000 0.252 264 A C -2.376 175.220 177.584 0.020 0.000 1.089 264 A CA -1.237 50.814 52.037 0.024 0.000 0.797 264 A CB -0.789 18.226 19.000 0.026 0.000 1.047 264 A HN 0.464 nan 8.150 nan 0.000 0.494 265 P HA 0.222 nan 4.420 nan 0.000 0.262 265 P C 1.011 178.320 177.300 0.015 0.000 1.182 265 P CA 1.998 65.106 63.100 0.013 0.000 0.761 265 P CB 0.498 32.204 31.700 0.010 0.000 0.795 266 G N 1.423 110.232 108.800 0.015 0.000 2.234 266 G HA2 -0.248 3.719 3.960 0.011 0.000 0.260 266 G HA3 -0.248 3.719 3.960 0.011 0.000 0.260 266 G C 0.215 175.125 174.900 0.016 0.000 0.987 266 G CA 0.056 45.165 45.100 0.014 0.000 0.625 266 G HN 0.536 nan 8.290 nan 0.000 0.532 267 V N 1.708 121.634 119.914 0.020 0.000 2.686 267 V HA 0.575 4.702 4.120 0.011 0.000 0.295 267 V C 0.937 177.047 176.094 0.026 0.000 1.055 267 V CA -0.040 62.274 62.300 0.023 0.000 1.050 267 V CB 1.247 33.086 31.823 0.027 0.000 0.984 267 V HN 0.465 nan 8.190 nan 0.000 0.482 268 R N 1.538 122.053 120.500 0.026 0.000 2.873 268 R HA 0.410 4.756 4.340 0.011 0.000 0.264 268 R C 1.375 177.695 176.300 0.032 0.000 1.026 268 R CA -0.094 56.022 56.100 0.026 0.000 1.002 268 R CB 1.266 31.577 30.300 0.019 0.000 1.174 268 R HN 0.832 nan 8.270 nan 0.000 0.488 269 T N -1.599 112.975 114.554 0.033 0.000 2.803 269 T HA -0.172 4.185 4.350 0.011 0.000 0.269 269 T C 1.187 175.911 174.700 0.040 0.000 1.052 269 T CA 1.457 63.580 62.100 0.038 0.000 1.136 269 T CB -0.152 68.735 68.868 0.031 0.000 0.864 269 T HN 0.525 nan 8.240 nan 0.000 0.467 270 E N 1.676 121.889 120.200 0.021 0.000 2.118 270 E HA -0.106 4.250 4.350 0.011 0.000 0.195 270 E C 2.121 178.761 176.600 0.066 0.000 0.992 270 E CA 1.436 57.851 56.400 0.024 0.000 0.804 270 E CB -0.368 29.332 29.700 -0.001 0.000 0.741 270 E HN 0.616 nan 8.360 nan 0.000 0.458 271 D N 0.129 120.557 120.400 0.048 0.000 2.117 271 D HA -0.104 4.543 4.640 0.011 0.000 0.198 271 D C 2.052 178.381 176.300 0.048 0.000 0.982 271 D CA 0.736 54.761 54.000 0.043 0.000 0.828 271 D CB -0.155 40.663 40.800 0.030 0.000 0.967 271 D HN 0.201 nan 8.370 nan 0.000 0.464 272 L N 0.552 121.809 121.223 0.056 0.000 2.046 272 L HA -0.186 4.161 4.340 0.011 0.000 0.208 272 L C 2.640 179.540 176.870 0.050 0.000 1.077 272 L CA 1.106 55.976 54.840 0.050 0.000 0.747 272 L CB -0.704 41.389 42.059 0.057 0.000 0.896 272 L HN 0.211 nan 8.230 nan 0.000 0.432 273 H N 0.271 119.333 119.070 -0.015 0.000 2.319 273 H HA -0.230 4.332 4.556 0.010 0.000 0.299 273 H C 2.268 177.588 175.328 -0.013 0.000 1.092 273 H CA 2.229 58.262 56.048 -0.026 0.000 1.302 273 H CB 0.244 29.973 29.762 -0.056 0.000 1.373 273 H HN 0.255 nan 8.280 nan 0.000 0.497 274 Q N 0.688 120.536 119.800 0.080 0.000 2.084 274 Q HA -0.166 4.180 4.340 0.011 0.000 0.202 274 Q C 2.469 178.443 176.000 -0.043 0.000 0.978 274 Q CA 2.021 57.841 55.803 0.028 0.000 0.844 274 Q CB -0.273 28.500 28.738 0.057 0.000 0.898 274 Q HN 0.368 nan 8.270 nan 0.000 0.426 275 Q N -0.258 119.523 119.800 -0.032 0.000 2.084 275 Q HA -0.078 4.269 4.340 0.011 0.000 0.202 275 Q C 1.898 177.850 176.000 -0.080 0.000 0.978 275 Q CA 1.679 57.454 55.803 -0.047 0.000 0.844 275 Q CB -0.336 28.387 28.738 -0.025 0.000 0.898 275 Q HN 0.546 nan 8.270 nan 0.000 0.426 276 L N -0.113 121.066 121.223 -0.074 0.000 2.056 276 L HA -0.137 4.209 4.340 0.011 0.000 0.207 276 L C 2.368 179.213 176.870 -0.042 0.000 1.078 276 L CA 1.315 56.140 54.840 -0.026 0.000 0.749 276 L CB -0.448 41.610 42.059 -0.001 0.000 0.901 276 L HN 0.160 nan 8.230 nan 0.000 0.433 277 K N -0.007 120.292 120.400 -0.167 0.000 2.057 277 K HA -0.137 4.190 4.320 0.011 0.000 0.207 277 K C 1.987 178.549 176.600 -0.063 0.000 1.049 277 K CA 1.828 58.030 56.287 -0.142 0.000 0.931 277 K CB -0.365 32.008 32.500 -0.212 0.000 0.714 277 K HN 0.123 nan 8.250 nan 0.000 0.440 278 T N -0.250 114.258 114.554 -0.077 0.000 2.770 278 T HA -0.049 4.307 4.350 0.011 0.000 0.263 278 T C 1.869 176.502 174.700 -0.112 0.000 1.039 278 T CA 1.564 63.622 62.100 -0.071 0.000 1.142 278 T CB -0.289 68.541 68.868 -0.064 0.000 0.868 278 T HN 0.186 nan 8.240 nan 0.000 0.435 279 S N 0.382 115.961 115.700 -0.201 0.000 2.419 279 S HA -0.061 4.416 4.470 0.011 0.000 0.233 279 S C 0.892 175.191 174.600 -0.502 0.000 1.016 279 S CA 1.032 58.988 58.200 -0.407 0.000 0.974 279 S CB -0.236 62.584 63.200 -0.634 0.000 0.786 279 S HN 0.576 nan 8.310 nan 0.000 0.492 280 Y N 0.866 121.156 120.300 -0.017 0.000 2.641 280 Y HA 0.232 4.789 4.550 0.012 0.000 0.248 280 Y C 1.719 177.612 175.900 -0.012 0.000 1.170 280 Y CA -1.002 57.096 58.100 -0.004 0.000 1.201 280 Y CB -0.446 38.018 38.460 0.006 0.000 1.232 280 Y HN 0.356 nan 8.280 nan 0.000 0.537 281 E N -0.110 120.136 120.200 0.078 0.000 2.130 281 E HA -0.217 4.139 4.350 0.011 0.000 0.196 281 E C 0.249 176.871 176.600 0.037 0.000 0.998 281 E CA 1.964 58.388 56.400 0.040 0.000 0.806 281 E CB -0.125 29.578 29.700 0.006 0.000 0.738 281 E HN 0.272 nan 8.360 nan 0.000 0.459 282 D N 0.781 121.206 120.400 0.042 0.000 2.368 282 D HA 0.081 4.728 4.640 0.011 0.000 0.218 282 D C -0.370 175.954 176.300 0.041 0.000 1.112 282 D CA 0.106 54.123 54.000 0.028 0.000 0.834 282 D CB 0.309 41.119 40.800 0.016 0.000 0.953 282 D HN 0.146 nan 8.370 nan 0.000 0.505 283 E N 1.162 121.413 120.200 0.085 0.000 2.194 283 E HA 0.029 4.386 4.350 0.011 0.000 0.284 283 E C 1.083 177.698 176.600 0.025 0.000 1.035 283 E CA -0.091 56.367 56.400 0.097 0.000 0.836 283 E CB 2.126 31.960 29.700 0.223 0.000 1.070 283 E HN 0.057 nan 8.360 nan 0.000 0.401 284 E N 2.862 123.003 120.200 -0.098 0.000 2.051 284 E HA -0.181 4.175 4.350 0.011 0.000 0.192 284 E C 0.698 177.201 176.600 -0.162 0.000 0.991 284 E CA 1.612 57.856 56.400 -0.260 0.000 0.799 284 E CB -0.084 29.227 29.700 -0.649 0.000 0.748 284 E HN 0.455 nan 8.360 nan 0.000 0.449 285 F N -0.339 119.688 119.950 0.128 0.000 2.789 285 F HA 0.217 4.749 4.527 0.009 0.000 0.300 285 F C 0.182 176.063 175.800 0.134 0.000 1.132 285 F CA -0.011 58.049 58.000 0.099 0.000 1.404 285 F CB 0.470 39.407 39.000 -0.105 0.000 1.114 285 F HN -0.195 nan 8.300 nan 0.000 0.584 286 V N 2.122 122.147 119.914 0.184 0.000 2.350 286 V HA 0.340 4.467 4.120 0.011 0.000 0.285 286 V C -0.351 175.761 176.094 0.030 0.000 1.014 286 V CA -0.976 61.324 62.300 0.000 0.000 0.831 286 V CB 1.264 32.841 31.823 -0.409 0.000 1.000 286 V HN -0.135 nan 8.190 nan 0.000 0.433 287 K N 3.930 124.380 120.400 0.083 0.000 2.235 287 K HA 0.604 4.930 4.320 0.011 0.000 0.266 287 K C -0.756 175.826 176.600 -0.030 0.000 0.980 287 K CA -0.653 55.636 56.287 0.005 0.000 0.849 287 K CB 2.399 34.836 32.500 -0.104 0.000 1.098 287 K HN 0.379 nan 8.250 nan 0.000 0.445 288 V N 5.100 124.991 119.914 -0.038 0.000 2.350 288 V HA 0.280 4.407 4.120 0.011 0.000 0.276 288 V C 0.609 176.670 176.094 -0.055 0.000 1.028 288 V CA -0.801 61.468 62.300 -0.050 0.000 0.860 288 V CB 0.598 32.369 31.823 -0.087 0.000 0.990 288 V HN 0.539 nan 8.190 nan 0.000 0.453 289 L N 3.111 124.310 121.223 -0.040 0.000 2.466 289 L HA 0.388 4.735 4.340 0.011 0.000 0.257 289 L C 0.462 177.372 176.870 0.067 0.000 1.189 289 L CA -0.632 54.189 54.840 -0.032 0.000 0.813 289 L CB 0.385 42.417 42.059 -0.044 0.000 1.118 289 L HN 0.521 nan 8.230 nan 0.000 0.471 290 D N 0.798 121.214 120.400 0.026 0.000 2.399 290 D HA 0.046 4.693 4.640 0.011 0.000 0.241 290 D C -0.039 176.190 176.300 -0.119 0.000 1.133 290 D CA -0.004 54.002 54.000 0.011 0.000 0.890 290 D CB 0.606 41.379 40.800 -0.046 0.000 1.201 290 D HN 0.425 nan 8.370 nan 0.000 0.432 291 E N -0.065 119.936 120.200 -0.332 0.000 2.568 291 E HA 0.162 4.518 4.350 0.011 0.000 0.262 291 E C 1.137 177.575 176.600 -0.270 0.000 0.961 291 E CA 0.661 56.825 56.400 -0.392 0.000 0.945 291 E CB 0.339 29.756 29.700 -0.471 0.000 0.924 291 E HN 0.721 nan 8.360 nan 0.000 0.467 292 G N 1.887 110.472 108.800 -0.359 0.000 2.241 292 G HA2 -0.295 3.672 3.960 0.011 0.000 0.244 292 G HA3 -0.295 3.672 3.960 0.011 0.000 0.244 292 G C 0.341 175.290 174.900 0.080 0.000 0.998 292 G CA 0.081 45.131 45.100 -0.084 0.000 0.621 292 G HN 0.462 nan 8.290 nan 0.000 0.519 293 V N 1.830 121.729 119.914 -0.025 0.000 2.555 293 V HA 0.450 4.577 4.120 0.011 0.000 0.286 293 V C 0.905 177.138 176.094 0.232 0.000 1.044 293 V CA -0.327 62.016 62.300 0.072 0.000 1.026 293 V CB 1.663 33.488 31.823 0.003 0.000 0.981 293 V HN 0.308 nan 8.190 nan 0.000 0.480 294 V N 8.455 128.527 119.914 0.263 0.000 2.406 294 V HA 0.302 4.428 4.120 0.011 0.000 0.272 294 V C -1.562 174.638 176.094 0.176 0.000 1.043 294 V CA -1.317 61.160 62.300 0.296 0.000 0.915 294 V CB 1.188 33.092 31.823 0.135 0.000 0.988 294 V HN 0.806 nan 8.190 nan 0.000 0.466 295 P HA 0.405 nan 4.420 nan 0.000 0.274 295 P C -0.766 176.615 177.300 0.135 0.000 1.237 295 P CA -0.565 62.636 63.100 0.168 0.000 0.793 295 P CB 1.132 32.953 31.700 0.201 0.000 0.977 296 R N -0.108 120.475 120.500 0.138 0.000 2.575 296 R HA 0.246 4.592 4.340 0.011 0.000 0.293 296 R C 1.386 177.788 176.300 0.170 0.000 0.983 296 R CA -0.361 55.847 56.100 0.180 0.000 0.887 296 R CB 1.644 32.039 30.300 0.158 0.000 1.184 296 R HN 0.538 nan 8.270 nan 0.000 0.445 297 T N -1.614 113.022 114.554 0.137 0.000 2.881 297 T HA -0.164 4.192 4.350 0.011 0.000 0.270 297 T C 1.192 175.903 174.700 0.018 0.000 1.068 297 T CA 1.435 63.541 62.100 0.010 0.000 1.131 297 T CB -0.249 68.576 68.868 -0.071 0.000 0.871 297 T HN 0.636 nan 8.240 nan 0.000 0.479 298 H N 2.063 121.158 119.070 0.041 0.000 2.422 298 H HA 0.047 4.611 4.556 0.014 0.000 0.298 298 H C 2.167 177.528 175.328 0.055 0.000 1.098 298 H CA 1.474 57.592 56.048 0.117 0.000 1.315 298 H CB -0.559 29.325 29.762 0.203 0.000 1.382 298 H HN 0.386 nan 8.280 nan 0.000 0.523 299 N N 0.419 119.166 118.700 0.079 0.000 2.512 299 N HA -0.062 4.685 4.740 0.011 0.000 0.183 299 N C 1.285 176.766 175.510 -0.047 0.000 1.073 299 N CA 1.110 54.144 53.050 -0.027 0.000 0.911 299 N CB 0.339 38.831 38.487 0.009 0.000 0.964 299 N HN 0.474 nan 8.380 nan 0.000 0.447 300 V N -2.791 117.076 119.914 -0.079 0.000 3.432 300 V HA 0.308 4.434 4.120 0.011 0.000 0.298 300 V C 0.742 176.838 176.094 0.003 0.000 1.464 300 V CA -0.549 61.697 62.300 -0.090 0.000 1.046 300 V CB -0.295 31.396 31.823 -0.220 0.000 0.887 300 V HN -0.089 nan 8.190 nan 0.000 0.441 301 R N 1.916 122.431 120.500 0.026 0.000 2.486 301 R HA 0.337 4.684 4.340 0.011 0.000 0.303 301 R C 1.367 177.684 176.300 0.028 0.000 0.958 301 R CA 1.476 57.589 56.100 0.022 0.000 1.077 301 R CB -0.244 30.093 30.300 0.061 0.000 0.921 301 R HN 1.017 nan 8.270 nan 0.000 0.406 302 G N 2.538 111.325 108.800 -0.021 0.000 2.143 302 G HA2 -0.312 3.654 3.960 0.011 0.000 0.248 302 G HA3 -0.312 3.654 3.960 0.011 0.000 0.248 302 G C -0.192 174.696 174.900 -0.021 0.000 0.991 302 G CA 0.431 45.508 45.100 -0.039 0.000 0.689 302 G HN 0.897 nan 8.290 nan 0.000 0.522 303 S N -1.852 113.853 115.700 0.007 0.000 2.704 303 S HA 0.675 5.152 4.470 0.011 0.000 0.296 303 S C 0.196 174.748 174.600 -0.080 0.000 1.138 303 S CA 0.003 58.234 58.200 0.053 0.000 0.875 303 S CB 1.810 65.194 63.200 0.308 0.000 1.151 303 S HN 0.342 nan 8.310 nan 0.000 0.500 304 N N -0.867 117.698 118.700 -0.225 0.000 2.276 304 N HA 0.277 5.024 4.740 0.011 0.000 0.212 304 N C -1.290 173.999 175.510 -0.367 0.000 1.127 304 N CA -0.257 52.536 53.050 -0.428 0.000 0.834 304 N CB -0.248 37.765 38.487 -0.790 0.000 1.014 304 N HN 0.559 nan 8.380 nan 0.000 0.491 305 Y N -0.471 119.869 120.300 0.067 0.000 2.307 305 Y HA 0.369 4.927 4.550 0.012 0.000 0.324 305 Y C 0.486 176.367 175.900 -0.032 0.000 1.238 305 Y CA -1.002 57.167 58.100 0.115 0.000 1.280 305 Y CB 0.885 39.419 38.460 0.124 0.000 1.248 305 Y HN -0.046 nan 8.280 nan 0.000 0.508 306 C N 3.558 122.988 119.300 0.216 0.000 2.396 306 C HA 0.546 5.012 4.460 0.011 0.000 0.321 306 C C -1.004 174.122 174.990 0.226 0.000 1.233 306 C CA -0.529 58.542 59.018 0.090 0.000 1.440 306 C CB -0.770 26.984 27.740 0.024 0.000 2.110 306 C HN 0.932 nan 8.230 nan 0.000 0.473 307 H N 5.899 124.997 119.070 0.047 0.000 2.469 307 H HA 0.665 5.226 4.556 0.008 0.000 0.342 307 H C -0.066 175.277 175.328 0.025 0.000 1.115 307 H CA -0.629 55.435 56.048 0.027 0.000 1.204 307 H CB 1.754 31.533 29.762 0.029 0.000 1.492 307 H HN 0.825 nan 8.280 nan 0.000 0.499 308 M N 1.005 120.683 119.600 0.131 0.000 2.550 308 M HA 0.663 5.150 4.480 0.011 0.000 0.292 308 M C -1.177 175.166 176.300 0.071 0.000 1.221 308 M CA -0.850 54.507 55.300 0.095 0.000 0.873 308 M CB 2.729 35.359 32.600 0.050 0.000 1.727 308 M HN 0.394 nan 8.290 nan 0.000 0.459 309 S N 0.859 116.617 115.700 0.096 0.000 2.556 309 S HA 0.826 5.302 4.470 0.011 0.000 0.271 309 S C -1.615 172.945 174.600 -0.067 0.000 1.135 309 S CA -0.586 57.600 58.200 -0.022 0.000 0.858 309 S CB 2.248 65.423 63.200 -0.042 0.000 1.114 309 S HN 0.666 nan 8.310 nan 0.000 0.468 310 V N 3.833 123.574 119.914 -0.289 0.000 2.628 310 V HA 0.745 4.872 4.120 0.011 0.000 0.306 310 V C -1.252 174.547 176.094 -0.492 0.000 1.045 310 V CA -0.496 61.704 62.300 -0.167 0.000 0.905 310 V CB 1.106 32.924 31.823 -0.008 0.000 0.997 310 V HN 0.771 nan 8.190 nan 0.000 0.436 311 F N 3.721 123.691 119.950 0.033 0.000 2.599 311 F HA 0.679 5.212 4.527 0.009 0.000 0.311 311 F C -2.533 173.284 175.800 0.030 0.000 1.076 311 F CA -2.603 55.412 58.000 0.024 0.000 0.937 311 F CB 2.153 41.164 39.000 0.018 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 -1.091 176.297 177.300 0.146 0.000 1.238 312 P CA -0.122 63.060 63.100 0.138 0.000 0.794 312 P CB 1.553 33.309 31.700 0.093 0.000 0.955 313 D N 1.382 121.856 120.400 0.123 0.000 2.253 313 D HA 0.085 4.731 4.640 0.011 0.000 0.249 313 D C 1.197 177.548 176.300 0.084 0.000 1.049 313 D CA -0.540 53.533 54.000 0.121 0.000 0.929 313 D CB 1.396 42.278 40.800 0.138 0.000 1.176 313 D HN 0.311 nan 8.370 nan 0.000 0.437 314 R N 2.765 123.306 120.500 0.068 0.000 2.120 314 R HA -0.014 4.333 4.340 0.011 0.000 0.234 314 R C 0.578 176.900 176.300 0.038 0.000 1.123 314 R CA 0.704 56.832 56.100 0.045 0.000 0.975 314 R CB -0.005 30.314 30.300 0.032 0.000 0.866 314 R HN 0.497 nan 8.270 nan 0.000 0.446 315 I N 4.578 125.172 120.570 0.040 0.000 2.436 315 I HA 0.106 4.282 4.170 0.011 0.000 0.289 315 I C -1.874 174.266 176.117 0.038 0.000 1.083 315 I CA -2.062 59.257 61.300 0.032 0.000 1.372 315 I CB 0.951 38.968 38.000 0.027 0.000 1.408 315 I HN 0.086 nan 8.210 nan 0.000 0.516 316 P HA -0.036 nan 4.420 nan 0.000 0.262 316 P C 0.813 178.133 177.300 0.032 0.000 1.182 316 P CA 0.693 63.811 63.100 0.030 0.000 0.761 316 P CB 0.804 32.517 31.700 0.022 0.000 0.795 317 G N 2.511 111.333 108.800 0.036 0.000 2.217 317 G HA2 -0.226 3.740 3.960 0.011 0.000 0.246 317 G HA3 -0.226 3.740 3.960 0.011 0.000 0.246 317 G C 0.309 175.238 174.900 0.048 0.000 0.990 317 G CA -0.253 44.868 45.100 0.036 0.000 0.627 317 G HN 0.613 nan 8.290 nan 0.000 0.522 318 R N 0.428 120.964 120.500 0.060 0.000 2.720 318 R HA 0.793 5.140 4.340 0.011 0.000 0.272 318 R C 0.024 176.382 176.300 0.097 0.000 0.991 318 R CA 0.193 56.342 56.100 0.082 0.000 1.010 318 R CB 1.716 32.072 30.300 0.094 0.000 1.141 318 R HN 0.602 nan 8.270 nan 0.000 0.494 319 A N 2.192 125.079 122.820 0.111 0.000 2.515 319 A HA 0.697 5.024 4.320 0.011 0.000 0.296 319 A C -1.034 176.625 177.584 0.125 0.000 1.094 319 A CA -0.741 51.367 52.037 0.118 0.000 0.718 319 A CB 1.285 20.343 19.000 0.096 0.000 1.307 319 A HN 0.615 nan 8.150 nan 0.000 0.408 320 I N 1.203 121.856 120.570 0.140 0.000 2.436 320 I HA 0.431 4.608 4.170 0.011 0.000 0.289 320 I C -1.035 175.172 176.117 0.150 0.000 1.010 320 I CA -0.241 61.092 61.300 0.055 0.000 1.098 320 I CB 1.746 39.760 38.000 0.023 0.000 1.266 320 I HN 0.454 nan 8.210 nan 0.000 0.434 321 I N 6.845 127.432 120.570 0.029 0.000 2.406 321 I HA 0.473 4.649 4.170 0.011 0.000 0.290 321 I C -0.497 175.656 176.117 0.059 0.000 0.999 321 I CA -0.520 60.841 61.300 0.101 0.000 1.124 321 I CB 1.950 39.987 38.000 0.062 0.000 1.289 321 I HN 0.358 nan 8.210 nan 0.000 0.441 322 I N 4.676 125.346 120.570 0.167 0.000 2.404 322 I HA 0.365 4.541 4.170 0.011 0.000 0.293 322 I C -0.123 176.065 176.117 0.118 0.000 0.992 322 I CA -0.308 61.060 61.300 0.114 0.000 1.149 322 I CB 1.953 40.048 38.000 0.159 0.000 1.315 322 I HN 0.476 nan 8.210 nan 0.000 0.446 323 S N 6.364 122.114 115.700 0.083 0.000 2.672 323 S HA 0.733 5.209 4.470 0.011 0.000 0.291 323 S C -0.867 173.774 174.600 0.069 0.000 1.145 323 S CA -0.547 57.699 58.200 0.077 0.000 1.013 323 S CB 1.273 64.510 63.200 0.061 0.000 1.017 323 S HN 0.466 nan 8.310 nan 0.000 0.487 324 V N 4.049 123.999 119.914 0.061 0.000 2.914 324 V HA 0.939 5.066 4.120 0.011 0.000 0.314 324 V C -0.504 175.581 176.094 -0.015 0.000 1.084 324 V CA -0.869 61.449 62.300 0.029 0.000 0.963 324 V CB 1.280 33.121 31.823 0.029 0.000 1.025 324 V HN 1.037 nan 8.190 nan 0.000 0.432 325 I N -0.986 119.564 120.570 -0.034 0.000 3.229 325 I HA 0.640 4.816 4.170 0.011 0.000 0.313 325 I C -1.628 174.447 176.117 -0.070 0.000 1.317 325 I CA -0.663 60.601 61.300 -0.060 0.000 0.940 325 I CB 2.282 40.246 38.000 -0.061 0.000 1.315 325 I HN 0.673 nan 8.210 nan 0.000 0.484 326 D N 2.557 122.908 120.400 -0.082 0.000 2.313 326 D HA 0.151 4.797 4.640 0.011 0.000 0.239 326 D C 0.913 177.152 176.300 -0.102 0.000 1.142 326 D CA -0.272 53.675 54.000 -0.088 0.000 0.847 326 D CB 0.944 41.690 40.800 -0.090 0.000 1.082 326 D HN 0.703 nan 8.370 nan 0.000 0.480 327 N N 4.585 123.224 118.700 -0.102 0.000 2.258 327 N HA -0.201 4.545 4.740 0.011 0.000 0.187 327 N C 1.561 177.012 175.510 -0.099 0.000 1.012 327 N CA 0.873 53.857 53.050 -0.111 0.000 0.870 327 N CB -0.170 38.244 38.487 -0.123 0.000 0.977 327 N HN 0.502 nan 8.380 nan 0.000 0.434 328 L N 0.049 121.209 121.223 -0.104 0.000 2.341 328 L HA 0.070 4.417 4.340 0.011 0.000 0.214 328 L C 1.889 178.679 176.870 -0.133 0.000 1.115 328 L CA 0.103 54.880 54.840 -0.105 0.000 0.820 328 L CB 0.119 42.105 42.059 -0.122 0.000 0.944 328 L HN -0.001 nan 8.230 nan 0.000 0.452 329 V N -0.838 118.987 119.914 -0.149 0.000 3.064 329 V HA -0.019 4.108 4.120 0.011 0.000 0.215 329 V C 2.000 177.975 176.094 -0.198 0.000 1.167 329 V CA 0.558 62.746 62.300 -0.186 0.000 1.286 329 V CB -0.339 31.365 31.823 -0.198 0.000 1.103 329 V HN 0.108 nan 8.190 nan 0.000 0.510 330 K N 1.623 121.901 120.400 -0.202 0.000 2.362 330 K HA -0.028 4.298 4.320 0.011 0.000 0.200 330 K C 1.658 178.165 176.600 -0.154 0.000 1.046 330 K CA 1.408 57.569 56.287 -0.210 0.000 0.952 330 K CB -0.781 31.605 32.500 -0.189 0.000 0.753 330 K HN 0.502 nan 8.250 nan 0.000 0.466 331 G N -1.706 107.016 108.800 -0.131 0.000 2.880 331 G HA2 0.313 4.279 3.960 0.011 0.000 0.209 331 G HA3 0.313 4.279 3.960 0.011 0.000 0.209 331 G C 0.632 175.474 174.900 -0.096 0.000 1.157 331 G CA 0.517 45.551 45.100 -0.109 0.000 0.779 331 G HN 0.443 nan 8.290 nan 0.000 0.539 332 A N -0.520 122.234 122.820 -0.110 0.000 1.560 332 A HA 0.479 4.806 4.320 0.011 0.000 0.162 332 A C 1.945 179.454 177.584 -0.125 0.000 1.499 332 A CA 0.994 52.976 52.037 -0.091 0.000 2.670 332 A CB -0.833 18.131 19.000 -0.060 0.000 2.896 332 A HN 0.041 nan 8.150 nan 0.000 1.269 333 S N 0.774 116.383 115.700 -0.150 0.000 2.400 333 S HA -0.033 4.444 4.470 0.011 0.000 0.232 333 S C 1.868 176.324 174.600 -0.241 0.000 1.025 333 S CA 1.677 59.743 58.200 -0.224 0.000 0.993 333 S CB -0.535 62.525 63.200 -0.233 0.000 0.808 333 S HN 0.986 nan 8.310 nan 0.000 0.478 334 G N 0.907 109.574 108.800 -0.223 0.000 2.404 334 G HA2 -0.247 3.720 3.960 0.011 0.000 0.215 334 G HA3 -0.247 3.720 3.960 0.011 0.000 0.215 334 G C 1.281 176.036 174.900 -0.241 0.000 1.174 334 G CA 0.867 45.816 45.100 -0.252 0.000 0.780 334 G HN 0.530 nan 8.290 nan 0.000 0.537 335 Q N 0.106 119.778 119.800 -0.212 0.000 2.119 335 Q HA 0.102 4.449 4.340 0.011 0.000 0.201 335 Q C 2.737 178.691 176.000 -0.077 0.000 0.972 335 Q CA 1.414 57.115 55.803 -0.169 0.000 0.847 335 Q CB -0.299 28.345 28.738 -0.156 0.000 0.903 335 Q HN 0.391 nan 8.270 nan 0.000 0.433 336 A N 0.686 123.469 122.820 -0.061 0.000 1.883 336 A HA -0.194 4.132 4.320 0.011 0.000 0.217 336 A C 1.967 179.694 177.584 0.237 0.000 1.186 336 A CA 1.496 53.577 52.037 0.073 0.000 0.624 336 A CB -0.821 18.171 19.000 -0.013 0.000 0.822 336 A HN 0.504 nan 8.150 nan 0.000 0.444 337 L N -0.304 120.965 121.223 0.078 0.000 2.093 337 L HA -0.141 4.206 4.340 0.011 0.000 0.208 337 L C 2.421 179.428 176.870 0.228 0.000 1.085 337 L CA 2.483 57.474 54.840 0.251 0.000 0.755 337 L CB -0.820 41.291 42.059 0.087 0.000 0.904 337 L HN 0.590 nan 8.230 nan 0.000 0.435 338 Q N -0.711 119.132 119.800 0.073 0.000 2.096 338 Q HA -0.226 4.121 4.340 0.011 0.000 0.204 338 Q C 1.858 177.933 176.000 0.125 0.000 0.982 338 Q CA 1.867 57.707 55.803 0.061 0.000 0.850 338 Q CB -0.001 28.691 28.738 -0.076 0.000 0.901 338 Q HN 0.625 nan 8.270 nan 0.000 0.422 339 N N 0.293 119.060 118.700 0.112 0.000 2.171 339 N HA -0.140 4.606 4.740 0.011 0.000 0.184 339 N C 1.756 177.349 175.510 0.138 0.000 1.021 339 N CA 0.726 53.838 53.050 0.104 0.000 0.854 339 N CB -0.269 38.257 38.487 0.064 0.000 0.994 339 N HN 0.198 nan 8.380 nan 0.000 0.426 340 L N 2.151 123.491 121.223 0.194 0.000 2.083 340 L HA -0.059 4.288 4.340 0.011 0.000 0.209 340 L C 1.679 178.719 176.870 0.284 0.000 1.083 340 L CA 1.426 56.351 54.840 0.142 0.000 0.752 340 L CB -0.792 41.307 42.059 0.066 0.000 0.899 340 L HN 0.048 nan 8.230 nan 0.000 0.433 341 N N 0.424 119.375 118.700 0.419 0.000 2.018 341 N HA -0.235 4.512 4.740 0.011 0.000 0.196 341 N C 1.929 177.676 175.510 0.395 0.000 1.043 341 N CA 2.360 55.713 53.050 0.505 0.000 0.856 341 N CB -0.511 38.191 38.487 0.359 0.000 1.042 341 N HN 0.683 nan 8.380 nan 0.000 0.423 342 I N -2.085 118.634 120.570 0.249 0.000 2.493 342 I HA -0.096 4.081 4.170 0.011 0.000 0.254 342 I C 1.960 178.155 176.117 0.131 0.000 1.160 342 I CA 1.036 62.440 61.300 0.173 0.000 1.445 342 I CB -0.374 37.701 38.000 0.124 0.000 1.086 342 I HN -0.021 nan 8.210 nan 0.000 0.433 343 M N 0.473 120.146 119.600 0.120 0.000 2.229 343 M HA -0.075 4.412 4.480 0.011 0.000 0.264 343 M C 1.365 177.704 176.300 0.065 0.000 1.063 343 M CA 1.499 56.835 55.300 0.059 0.000 1.114 343 M CB -0.083 32.525 32.600 0.015 0.000 1.387 343 M HN 0.253 nan 8.290 nan 0.000 0.420 344 L N -0.592 120.723 121.223 0.154 0.000 2.628 344 L HA 0.291 4.637 4.340 0.011 0.000 0.229 344 L C 1.327 178.282 176.870 0.141 0.000 1.137 344 L CA 0.615 55.571 54.840 0.194 0.000 0.909 344 L CB -0.540 41.715 42.059 0.327 0.000 1.137 344 L HN 0.499 nan 8.230 nan 0.000 0.470 345 G N -1.776 107.076 108.800 0.087 0.000 2.143 345 G HA2 -0.343 3.623 3.960 0.011 0.000 0.249 345 G HA3 -0.343 3.623 3.960 0.011 0.000 0.249 345 G C 0.117 174.924 174.900 -0.154 0.000 0.981 345 G CA 0.099 45.160 45.100 -0.065 0.000 0.665 345 G HN 0.288 nan 8.290 nan 0.000 0.528 346 Y N -0.004 120.380 120.300 0.140 0.000 2.432 346 Y HA 0.551 5.107 4.550 0.011 0.000 0.322 346 Y C -1.761 174.208 175.900 0.115 0.000 1.246 346 Y CA -2.448 55.733 58.100 0.135 0.000 1.268 346 Y CB 0.836 39.430 38.460 0.223 0.000 1.276 346 Y HN -0.069 nan 8.280 nan 0.000 0.499 347 P HA -0.030 nan 4.420 nan 0.000 0.264 347 P C 0.474 177.879 177.300 0.175 0.000 1.193 347 P CA 0.354 63.548 63.100 0.157 0.000 0.763 347 P CB 0.638 32.407 31.700 0.116 0.000 0.810 348 E N 2.144 122.439 120.200 0.159 0.000 2.097 348 E HA -0.236 4.120 4.350 0.011 0.000 0.196 348 E C 1.217 177.956 176.600 0.233 0.000 1.000 348 E CA 1.961 58.476 56.400 0.192 0.000 0.804 348 E CB -0.090 29.719 29.700 0.182 0.000 0.740 348 E HN 0.556 nan 8.360 nan 0.000 0.454 349 T N -1.796 112.877 114.554 0.198 0.000 3.148 349 T HA 0.035 4.391 4.350 0.011 0.000 0.253 349 T C 0.600 175.370 174.700 0.117 0.000 1.134 349 T CA 0.189 62.431 62.100 0.236 0.000 1.051 349 T CB -0.277 68.632 68.868 0.070 0.000 0.959 349 T HN -0.109 nan 8.240 nan 0.000 0.525 350 T N 2.662 117.239 114.554 0.038 0.000 2.822 350 T HA 0.385 4.742 4.350 0.011 0.000 0.288 350 T C 1.458 175.998 174.700 -0.267 0.000 0.991 350 T CA 0.753 62.754 62.100 -0.164 0.000 1.176 350 T CB -0.166 68.562 68.868 -0.233 0.000 0.951 350 T HN 0.777 nan 8.240 nan 0.000 0.526 351 G N 3.098 111.697 108.800 -0.335 0.000 2.203 351 G HA2 -0.244 3.723 3.960 0.011 0.000 0.263 351 G HA3 -0.244 3.723 3.960 0.011 0.000 0.263 351 G C 0.421 175.338 174.900 0.029 0.000 1.012 351 G CA 0.143 45.104 45.100 -0.231 0.000 0.749 351 G HN 0.733 nan 8.290 nan 0.000 0.512 352 L N -0.685 120.577 121.223 0.065 0.000 3.267 352 L HA 0.382 4.729 4.340 0.011 0.000 0.289 352 L C 1.573 178.609 176.870 0.276 0.000 1.260 352 L CA -0.228 54.736 54.840 0.206 0.000 1.034 352 L CB 0.419 42.540 42.059 0.103 0.000 1.413 352 L HN 0.185 nan 8.230 nan 0.000 0.594 353 L N -0.392 120.890 121.223 0.099 0.000 2.685 353 L HA 0.171 4.518 4.340 0.011 0.000 0.233 353 L C 0.575 177.518 176.870 0.122 0.000 1.173 353 L CA -0.269 54.644 54.840 0.122 0.000 0.961 353 L CB -0.558 41.521 42.059 0.033 0.000 1.217 353 L HN 0.304 nan 8.230 nan 0.000 0.478 354 H N 1.469 120.597 119.070 0.097 0.000 3.034 354 H HA 0.062 4.623 4.556 0.009 0.000 0.324 354 H C 0.084 175.519 175.328 0.180 0.000 1.015 354 H CA 0.070 56.173 56.048 0.093 0.000 1.429 354 H CB 0.748 30.536 29.762 0.043 0.000 1.429 354 H HN 0.171 nan 8.280 nan 0.000 0.585 355 Q N 3.238 123.194 119.800 0.260 0.000 2.260 355 Q HA 0.256 4.602 4.340 0.011 0.000 0.242 355 Q C -2.095 174.030 176.000 0.209 0.000 0.932 355 Q CA -2.131 53.819 55.803 0.245 0.000 0.891 355 Q CB 0.530 29.357 28.738 0.148 0.000 1.222 355 Q HN 0.478 nan 8.270 nan 0.000 0.453 356 P HA -0.068 nan 4.420 nan 0.000 0.263 356 P C -0.541 176.853 177.300 0.158 0.000 1.175 356 P CA -0.119 63.080 63.100 0.164 0.000 0.761 356 P CB 0.299 32.083 31.700 0.140 0.000 0.794 357 L N 5.595 126.898 121.223 0.135 0.000 2.358 357 L HA 0.440 4.787 4.340 0.011 0.000 0.274 357 L C -1.081 175.883 176.870 0.157 0.000 1.136 357 L CA -0.083 54.824 54.840 0.111 0.000 0.970 357 L CB -1.251 40.839 42.059 0.052 0.000 1.314 357 L HN 0.167 nan 8.230 nan 0.000 0.427 358 F N 5.731 125.704 119.950 0.039 0.000 2.556 358 F HA 0.755 5.283 4.527 0.002 0.000 0.314 358 F C -1.797 174.023 175.800 0.033 0.000 1.106 358 F CA -1.516 56.510 58.000 0.044 0.000 0.911 358 F CB 0.818 39.852 39.000 0.057 0.000 1.190 358 F HN 0.424 nan 8.300 nan 0.000 0.448 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 62.385 63.100 -1.192 0.000 0.800 359 P CB 0.000 31.139 31.700 -0.935 0.000 0.726