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 1cdk_1_B DATA FIRST_RESID 8 DATA SEQUENCE KGSEQESVKE FLAKAKEDFL KKWENPAQNT AHLDQFERIK TLGTGSFGRV DATA SEQUENCE MLVKHKETGN HFAMKILDKQ KVVKLKQIEH TLNEKRILQA VNFPFLVKLE DATA SEQUENCE YSFKDNSNLY MVMEYVPGGE MFSHLRRIGR FSEPHARFYA AQIVLTFEYL DATA SEQUENCE HSLDLIYRDL KPENLLIDQQ GYIQVTDFGF AKRVKGRTWX LCGTPEYLAP DATA SEQUENCE EIILSKGYNK AVDWWALGVL IYEMAAGYPP FFADQPIQIY EKIVSGKVRF DATA SEQUENCE PSHFSSDLKD LLRNLLQVDL TKRFGNLKDG VNDIKNHKWF ATTDWIAIYQ DATA SEQUENCE RKVEAPFIPK FKGPGDTSNF DDYEEEEIRV SINEKCGKEF SEF 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.603 176.600 0.006 0.000 0.988 8 K CA 0.000 56.298 56.287 0.018 0.000 0.838 8 K CB 0.000 32.522 32.500 0.037 0.000 1.064 9 G N 0.461 109.265 108.800 0.007 0.000 2.421 9 G HA2 -0.182 3.781 3.960 0.005 0.000 0.217 9 G HA3 -0.182 3.781 3.960 0.005 0.000 0.217 9 G C 1.222 176.126 174.900 0.007 0.000 1.143 9 G CA 1.150 46.252 45.100 0.003 0.000 0.784 9 G HN 0.503 nan 8.290 nan 0.000 0.541 10 S N -0.324 115.384 115.700 0.013 0.000 2.478 10 S HA 0.045 4.518 4.470 0.005 0.000 0.222 10 S C 2.108 176.720 174.600 0.020 0.000 1.008 10 S CA 0.717 58.927 58.200 0.017 0.000 0.928 10 S CB -0.086 63.126 63.200 0.019 0.000 0.781 10 S HN 0.350 nan 8.310 nan 0.000 0.518 11 E N 0.995 121.208 120.200 0.022 0.000 2.076 11 E HA -0.092 4.262 4.350 0.005 0.000 0.190 11 E C 2.054 178.661 176.600 0.011 0.000 0.979 11 E CA 0.789 57.203 56.400 0.024 0.000 0.807 11 E CB -0.518 29.206 29.700 0.039 0.000 0.761 11 E HN 0.561 nan 8.360 nan 0.000 0.454 12 Q N 1.545 121.345 119.800 -0.000 0.000 2.170 12 Q HA -0.188 4.155 4.340 0.005 0.000 0.203 12 Q C 1.789 177.791 176.000 0.003 0.000 0.976 12 Q CA 1.546 57.342 55.803 -0.012 0.000 0.858 12 Q CB -0.008 28.717 28.738 -0.022 0.000 0.907 12 Q HN 0.051 nan 8.270 nan 0.000 0.433 13 E N -0.527 119.679 120.200 0.010 0.000 2.028 13 E HA -0.080 4.273 4.350 0.005 0.000 0.191 13 E C 2.009 178.627 176.600 0.029 0.000 0.988 13 E CA 1.671 58.081 56.400 0.016 0.000 0.799 13 E CB -0.332 29.378 29.700 0.016 0.000 0.755 13 E HN 0.362 nan 8.360 nan 0.000 0.447 14 S N -0.523 115.197 115.700 0.033 0.000 2.382 14 S HA -0.120 4.353 4.470 0.005 0.000 0.228 14 S C 2.074 176.724 174.600 0.083 0.000 1.027 14 S CA 1.018 59.248 58.200 0.050 0.000 0.991 14 S CB -0.231 62.990 63.200 0.036 0.000 0.823 14 S HN 0.080 nan 8.310 nan 0.000 0.469 15 V N 2.005 121.957 119.914 0.062 0.000 2.261 15 V HA -0.214 3.909 4.120 0.005 0.000 0.246 15 V C 2.357 178.532 176.094 0.136 0.000 1.047 15 V CA 1.648 64.007 62.300 0.099 0.000 1.015 15 V CB -0.583 31.263 31.823 0.040 0.000 0.642 15 V HN 0.412 nan 8.190 nan 0.000 0.446 16 K N -0.191 120.251 120.400 0.069 0.000 2.044 16 K HA -0.245 4.078 4.320 0.005 0.000 0.210 16 K C 2.202 178.824 176.600 0.037 0.000 1.049 16 K CA 2.076 58.388 56.287 0.042 0.000 0.927 16 K CB -0.213 32.298 32.500 0.018 0.000 0.713 16 K HN 0.591 nan 8.250 nan 0.000 0.443 17 E N -0.278 119.953 120.200 0.050 0.000 2.107 17 E HA -0.171 4.182 4.350 0.005 0.000 0.191 17 E C 1.834 178.447 176.600 0.020 0.000 0.982 17 E CA 0.748 57.168 56.400 0.034 0.000 0.809 17 E CB -0.141 29.586 29.700 0.045 0.000 0.756 17 E HN 0.238 nan 8.360 nan 0.000 0.459 18 F N 1.790 121.743 119.950 0.006 0.000 2.069 18 F HA -0.207 4.322 4.527 0.005 0.000 0.298 18 F C 1.924 177.758 175.800 0.056 0.000 1.113 18 F CA 1.406 59.416 58.000 0.017 0.000 1.214 18 F CB -0.277 38.704 39.000 -0.032 0.000 0.978 18 F HN -0.093 nan 8.300 nan 0.000 0.474 19 L N -0.084 121.011 121.223 -0.214 0.000 2.083 19 L HA -0.199 4.144 4.340 0.005 0.000 0.209 19 L C 2.797 179.541 176.870 -0.211 0.000 1.083 19 L CA 1.060 55.775 54.840 -0.210 0.000 0.752 19 L CB -1.208 40.859 42.059 0.013 0.000 0.899 19 L HN 0.338 nan 8.230 nan 0.000 0.433 20 A N 0.190 122.926 122.820 -0.139 0.000 1.865 20 A HA -0.233 4.090 4.320 0.005 0.000 0.217 20 A C 2.235 179.755 177.584 -0.106 0.000 1.191 20 A CA 1.789 53.770 52.037 -0.093 0.000 0.623 20 A CB -0.339 18.631 19.000 -0.050 0.000 0.826 20 A HN 0.184 nan 8.150 nan 0.000 0.444 21 K N 0.091 120.406 120.400 -0.142 0.000 2.155 21 K HA 0.164 4.487 4.320 0.005 0.000 0.203 21 K C 2.075 178.594 176.600 -0.136 0.000 1.052 21 K CA 1.209 57.427 56.287 -0.115 0.000 0.948 21 K CB -0.777 31.670 32.500 -0.089 0.000 0.728 21 K HN 0.435 nan 8.250 nan 0.000 0.448 22 A N 1.032 123.681 122.820 -0.286 0.000 1.933 22 A HA -0.206 4.117 4.320 0.005 0.000 0.218 22 A C 2.101 179.670 177.584 -0.024 0.000 1.175 22 A CA 2.019 53.944 52.037 -0.188 0.000 0.628 22 A CB -0.364 18.416 19.000 -0.366 0.000 0.814 22 A HN 0.265 nan 8.150 nan 0.000 0.444 23 K N 0.389 120.746 120.400 -0.071 0.000 2.103 23 K HA -0.092 4.231 4.320 0.005 0.000 0.204 23 K C 1.656 178.302 176.600 0.077 0.000 1.052 23 K CA 1.787 58.071 56.287 -0.006 0.000 0.945 23 K CB -0.275 32.186 32.500 -0.065 0.000 0.722 23 K HN 0.574 nan 8.250 nan 0.000 0.443 24 E N 0.581 120.800 120.200 0.033 0.000 2.051 24 E HA -0.173 4.180 4.350 0.005 0.000 0.192 24 E C 1.588 178.228 176.600 0.067 0.000 0.991 24 E CA 1.495 57.920 56.400 0.042 0.000 0.799 24 E CB -0.123 29.587 29.700 0.017 0.000 0.748 24 E HN 0.416 nan 8.360 nan 0.000 0.449 25 D N 0.641 121.088 120.400 0.079 0.000 2.092 25 D HA -0.204 4.439 4.640 0.005 0.000 0.193 25 D C 1.805 178.193 176.300 0.146 0.000 0.994 25 D CA 0.930 54.991 54.000 0.102 0.000 0.828 25 D CB -0.591 40.279 40.800 0.118 0.000 0.963 25 D HN 0.121 nan 8.370 nan 0.000 0.450 26 F N 1.628 121.610 119.950 0.053 0.000 2.095 26 F HA -0.170 4.360 4.527 0.005 0.000 0.298 26 F C 2.246 178.109 175.800 0.106 0.000 1.104 26 F CA 1.130 59.173 58.000 0.072 0.000 1.232 26 F CB -0.467 38.537 39.000 0.006 0.000 0.987 26 F HN -0.135 nan 8.300 nan 0.000 0.475 27 L N 0.832 122.070 121.223 0.025 0.000 2.013 27 L HA -0.321 4.022 4.340 0.005 0.000 0.212 27 L C 2.721 179.572 176.870 -0.031 0.000 1.073 27 L CA 2.058 56.887 54.840 -0.018 0.000 0.753 27 L CB -0.910 41.192 42.059 0.072 0.000 0.890 27 L HN 0.184 nan 8.230 nan 0.000 0.432 28 K N 0.558 120.949 120.400 -0.015 0.000 2.097 28 K HA -0.184 4.139 4.320 0.005 0.000 0.206 28 K C 1.874 178.441 176.600 -0.055 0.000 1.049 28 K CA 1.403 57.677 56.287 -0.022 0.000 0.933 28 K CB -0.399 32.098 32.500 -0.005 0.000 0.717 28 K HN 0.371 nan 8.250 nan 0.000 0.442 29 K N 0.206 120.561 120.400 -0.075 0.000 2.167 29 K HA -0.062 4.261 4.320 0.005 0.000 0.203 29 K C 1.973 178.488 176.600 -0.142 0.000 1.052 29 K CA 0.852 57.087 56.287 -0.087 0.000 0.956 29 K CB -0.179 32.295 32.500 -0.043 0.000 0.735 29 K HN 0.313 nan 8.250 nan 0.000 0.451 30 W N 2.735 123.756 121.300 -0.465 0.000 2.355 30 W HA -0.195 4.468 4.660 0.005 0.000 0.309 30 W C 1.112 177.475 176.519 -0.260 0.000 1.206 30 W CA 1.448 58.488 57.345 -0.508 0.000 1.284 30 W CB 0.159 29.093 29.460 -0.876 0.000 1.145 30 W HN 0.034 nan 8.180 nan 0.000 0.502 31 E N 0.177 120.279 120.200 -0.162 0.000 2.152 31 E HA -0.096 4.257 4.350 0.005 0.000 0.192 31 E C 0.174 176.655 176.600 -0.198 0.000 0.983 31 E CA 0.872 57.156 56.400 -0.193 0.000 0.818 31 E CB -0.555 29.115 29.700 -0.050 0.000 0.758 31 E HN 0.320 nan 8.360 nan 0.000 0.467 32 N N 1.780 120.386 118.700 -0.157 0.000 2.904 32 N HA 0.246 4.989 4.740 0.005 0.000 0.257 32 N C -2.694 172.738 175.510 -0.130 0.000 1.363 32 N CA -1.172 51.804 53.050 -0.125 0.000 0.856 32 N CB 1.479 39.920 38.487 -0.076 0.000 1.166 32 N HN -0.038 nan 8.380 nan 0.000 0.499 33 P HA 0.191 nan 4.420 nan 0.000 0.280 33 P C -0.192 177.042 177.300 -0.110 0.000 1.244 33 P CA -0.384 62.624 63.100 -0.153 0.000 0.784 33 P CB 0.755 32.328 31.700 -0.212 0.000 0.913 34 A N 3.172 125.940 122.820 -0.086 0.000 2.520 34 A HA 0.286 4.609 4.320 0.005 0.000 0.235 34 A C 0.207 177.750 177.584 -0.069 0.000 1.065 34 A CA 0.375 52.377 52.037 -0.058 0.000 0.764 34 A CB -0.331 18.643 19.000 -0.044 0.000 1.002 34 A HN 0.661 nan 8.150 nan 0.000 0.502 35 Q N 1.183 120.968 119.800 -0.025 0.000 2.379 35 Q HA 0.417 4.760 4.340 0.005 0.000 0.278 35 Q C -0.659 175.387 176.000 0.077 0.000 1.068 35 Q CA -0.487 55.312 55.803 -0.008 0.000 0.816 35 Q CB 0.886 29.615 28.738 -0.016 0.000 1.387 35 Q HN 0.846 nan 8.270 nan 0.000 0.413 36 N N 1.774 120.564 118.700 0.150 0.000 2.669 36 N HA -0.227 4.516 4.740 0.005 0.000 0.266 36 N C -0.381 175.252 175.510 0.205 0.000 1.024 36 N CA 0.898 54.093 53.050 0.242 0.000 0.766 36 N CB -0.965 37.655 38.487 0.223 0.000 0.898 36 N HN 0.789 nan 8.380 nan 0.000 0.548 37 T N -3.349 111.350 114.554 0.242 0.000 3.206 37 T HA 0.621 4.974 4.350 0.005 0.000 0.253 37 T C 0.489 175.279 174.700 0.150 0.000 1.042 37 T CA 0.218 62.441 62.100 0.206 0.000 0.931 37 T CB 0.482 69.496 68.868 0.243 0.000 1.029 37 T HN 0.644 nan 8.240 nan 0.000 0.564 38 A N 1.123 123.988 122.820 0.075 0.000 2.467 38 A HA 0.729 5.052 4.320 0.005 0.000 0.301 38 A C -1.488 175.694 177.584 -0.669 0.000 1.126 38 A CA -1.215 50.639 52.037 -0.305 0.000 0.632 38 A CB 0.687 19.498 19.000 -0.315 0.000 1.331 38 A HN 0.768 nan 8.150 nan 0.000 0.482 39 H N -2.216 116.351 119.070 -0.839 0.000 2.946 39 H HA 0.707 5.266 4.556 0.005 0.000 0.365 39 H C 0.309 175.086 175.328 -0.919 0.000 1.197 39 H CA -0.581 54.844 56.048 -1.037 0.000 1.131 39 H CB 0.623 30.104 29.762 -0.468 0.000 1.849 39 H HN 0.605 nan 8.280 nan 0.000 0.555 40 L N 0.244 121.159 121.223 -0.513 0.000 2.046 40 L HA -0.073 4.270 4.340 0.005 0.000 0.208 40 L C 0.760 177.605 176.870 -0.042 0.000 1.077 40 L CA 1.899 56.665 54.840 -0.123 0.000 0.747 40 L CB -0.760 41.242 42.059 -0.096 0.000 0.896 40 L HN 0.775 nan 8.230 nan 0.000 0.432 41 D N -0.996 119.384 120.400 -0.032 0.000 2.378 41 D HA -0.114 4.529 4.640 0.005 0.000 0.227 41 D C 1.738 177.929 176.300 -0.183 0.000 1.012 41 D CA 0.551 54.524 54.000 -0.045 0.000 0.905 41 D CB 0.008 40.798 40.800 -0.018 0.000 0.895 41 D HN 0.517 nan 8.370 nan 0.000 0.532 42 Q N -0.976 118.555 119.800 -0.449 0.000 2.319 42 Q HA 0.136 4.479 4.340 0.005 0.000 0.202 42 Q C -0.486 174.878 176.000 -1.059 0.000 0.896 42 Q CA 0.088 55.382 55.803 -0.848 0.000 0.942 42 Q CB 0.499 28.475 28.738 -1.270 0.000 1.083 42 Q HN 0.135 nan 8.270 nan 0.000 0.510 43 F N 0.492 120.365 119.950 -0.129 0.000 2.507 43 F HA 0.300 4.830 4.527 0.005 0.000 0.325 43 F C 0.055 175.843 175.800 -0.020 0.000 1.116 43 F CA -1.299 56.689 58.000 -0.020 0.000 0.930 43 F CB 1.460 40.497 39.000 0.062 0.000 1.146 43 F HN -0.195 nan 8.300 nan 0.000 0.447 44 E N 3.188 123.451 120.200 0.104 0.000 2.227 44 E HA 0.348 4.701 4.350 0.005 0.000 0.282 44 E C -0.733 175.944 176.600 0.128 0.000 1.015 44 E CA -0.770 55.675 56.400 0.075 0.000 0.823 44 E CB 0.744 30.458 29.700 0.022 0.000 1.081 44 E HN 0.540 nan 8.360 nan 0.000 0.396 45 R N 4.597 125.162 120.500 0.107 0.000 2.230 45 R HA 0.258 4.601 4.340 0.005 0.000 0.337 45 R C 0.770 177.111 176.300 0.067 0.000 1.063 45 R CA -0.005 56.155 56.100 0.101 0.000 0.935 45 R CB 0.548 30.909 30.300 0.101 0.000 1.121 45 R HN 0.600 nan 8.270 nan 0.000 0.486 46 I N 2.126 122.730 120.570 0.057 0.000 2.130 46 I HA -0.124 4.049 4.170 0.005 0.000 0.232 46 I C 0.480 176.612 176.117 0.024 0.000 1.064 46 I CA 1.144 62.468 61.300 0.039 0.000 1.338 46 I CB -0.014 38.011 38.000 0.042 0.000 1.084 46 I HN 0.450 nan 8.210 nan 0.000 0.404 47 K N -0.759 119.640 120.400 -0.002 0.000 2.607 47 K HA 0.367 4.690 4.320 0.005 0.000 0.287 47 K C -1.057 175.530 176.600 -0.021 0.000 0.996 47 K CA -0.782 55.508 56.287 0.006 0.000 0.876 47 K CB 1.005 33.520 32.500 0.026 0.000 1.496 47 K HN -0.255 nan 8.250 nan 0.000 0.415 48 T N 2.248 116.809 114.554 0.012 0.000 2.799 48 T HA 0.138 4.491 4.350 0.005 0.000 0.296 48 T C 1.021 175.703 174.700 -0.029 0.000 0.947 48 T CA -0.226 61.856 62.100 -0.030 0.000 1.141 48 T CB 0.091 68.956 68.868 -0.004 0.000 0.891 48 T HN 0.464 nan 8.240 nan 0.000 0.533 49 L N 2.334 123.446 121.223 -0.186 0.000 2.354 49 L HA 0.379 4.722 4.340 0.005 0.000 0.212 49 L C 1.378 178.144 176.870 -0.173 0.000 1.091 49 L CA 0.067 54.732 54.840 -0.292 0.000 0.828 49 L CB 0.011 41.684 42.059 -0.644 0.000 0.973 49 L HN 0.788 nan 8.230 nan 0.000 0.461 50 G N -0.850 107.653 108.800 -0.496 0.000 2.556 50 G HA2 0.449 4.412 3.960 0.005 0.000 0.294 50 G HA3 0.449 4.412 3.960 0.005 0.000 0.294 50 G C -1.061 173.455 174.900 -0.639 0.000 1.516 50 G CA -0.104 44.587 45.100 -0.682 0.000 0.824 50 G HN -0.097 nan 8.290 nan 0.000 0.535 51 T N -1.732 112.462 114.554 -0.600 0.000 2.883 51 T HA 0.961 5.314 4.350 0.005 0.000 0.284 51 T C 0.441 175.051 174.700 -0.150 0.000 1.041 51 T CA -0.126 61.800 62.100 -0.291 0.000 1.007 51 T CB 2.071 70.809 68.868 -0.218 0.000 1.220 51 T HN 1.960 nan 8.240 nan 0.000 0.552 52 G N -0.640 108.084 108.800 -0.126 0.000 2.782 52 G HA2 0.477 4.441 3.960 0.005 0.000 0.304 52 G HA3 0.477 4.441 3.960 0.005 0.000 0.304 52 G C 0.389 175.150 174.900 -0.232 0.000 1.315 52 G CA -0.256 44.758 45.100 -0.143 0.000 0.791 52 G HN 0.589 nan 8.290 nan 0.000 0.519 53 S N -0.917 114.532 115.700 -0.419 0.000 2.474 53 S HA 0.079 4.552 4.470 0.005 0.000 0.235 53 S C 1.346 175.405 174.600 -0.902 0.000 0.997 53 S CA 1.431 59.196 58.200 -0.725 0.000 0.949 53 S CB -0.272 62.218 63.200 -1.182 0.000 0.766 53 S HN 0.388 nan 8.310 nan 0.000 0.517 54 F N -0.276 119.659 119.950 -0.026 0.000 2.537 54 F HA 0.442 4.972 4.527 0.005 0.000 0.275 54 F C 1.416 177.181 175.800 -0.059 0.000 0.947 54 F CA 0.018 58.001 58.000 -0.029 0.000 1.238 54 F CB -0.660 38.324 39.000 -0.027 0.000 1.071 54 F HN 0.119 nan 8.300 nan 0.000 0.749 55 G N -0.290 108.545 108.800 0.058 0.000 3.105 55 G HA2 0.616 4.579 3.960 0.005 0.000 0.277 55 G HA3 0.616 4.579 3.960 0.005 0.000 0.277 55 G C -1.534 173.329 174.900 -0.063 0.000 1.375 55 G CA -0.859 44.232 45.100 -0.016 0.000 0.962 55 G HN 0.052 nan 8.290 nan 0.000 0.541 56 R N -0.492 119.962 120.500 -0.076 0.000 2.532 56 R HA 0.604 4.947 4.340 0.005 0.000 0.297 56 R C -1.635 174.612 176.300 -0.087 0.000 0.984 56 R CA -0.434 55.605 56.100 -0.103 0.000 0.884 56 R CB 2.093 32.345 30.300 -0.081 0.000 1.182 56 R HN 0.345 nan 8.270 nan 0.000 0.442 57 V N 5.842 125.689 119.914 -0.112 0.000 2.532 57 V HA 0.539 4.662 4.120 0.005 0.000 0.295 57 V C 0.083 176.115 176.094 -0.102 0.000 1.041 57 V CA -0.530 61.723 62.300 -0.079 0.000 0.926 57 V CB 1.747 33.533 31.823 -0.063 0.000 0.992 57 V HN 0.791 nan 8.190 nan 0.000 0.457 58 M N 4.319 123.882 119.600 -0.061 0.000 2.446 58 M HA 0.469 4.953 4.480 0.005 0.000 0.294 58 M C -1.196 175.060 176.300 -0.073 0.000 1.158 58 M CA -0.813 54.448 55.300 -0.065 0.000 0.899 58 M CB 2.419 35.015 32.600 -0.008 0.000 1.687 58 M HN 0.500 nan 8.290 nan 0.000 0.455 59 L N 4.408 125.548 121.223 -0.138 0.000 2.410 59 L HA 0.568 4.911 4.340 0.005 0.000 0.273 59 L C -0.737 176.115 176.870 -0.031 0.000 1.152 59 L CA -0.001 54.725 54.840 -0.191 0.000 0.855 59 L CB 0.700 42.531 42.059 -0.380 0.000 1.129 59 L HN 0.547 nan 8.230 nan 0.000 0.463 60 V N 1.918 121.861 119.914 0.048 0.000 3.078 60 V HA 0.661 4.784 4.120 0.005 0.000 0.311 60 V C -0.854 175.346 176.094 0.177 0.000 1.138 60 V CA -1.081 61.313 62.300 0.158 0.000 1.007 60 V CB 1.829 33.793 31.823 0.234 0.000 1.045 60 V HN 0.801 nan 8.190 nan 0.000 0.432 61 K N 0.880 121.381 120.400 0.169 0.000 2.345 61 K HA 0.488 4.812 4.320 0.005 0.000 0.255 61 K C -1.377 175.357 176.600 0.223 0.000 0.934 61 K CA -0.776 55.513 56.287 0.003 0.000 0.801 61 K CB 1.397 33.793 32.500 -0.173 0.000 1.137 61 K HN 1.084 nan 8.250 nan 0.000 0.424 62 H N 3.165 122.343 119.070 0.181 0.000 2.742 62 H HA 0.123 4.682 4.556 0.005 0.000 0.302 62 H C 0.504 175.772 175.328 -0.099 0.000 1.069 62 H CA 0.473 56.549 56.048 0.047 0.000 1.446 62 H CB 1.028 30.984 29.762 0.323 0.000 1.462 62 H HN 0.579 nan 8.280 nan 0.000 0.499 63 K N 2.969 123.070 120.400 -0.499 0.000 2.281 63 K HA -0.171 4.152 4.320 0.005 0.000 0.203 63 K C 0.877 177.272 176.600 -0.341 0.000 1.046 63 K CA 1.739 57.798 56.287 -0.380 0.000 0.938 63 K CB 0.255 32.529 32.500 -0.376 0.000 0.737 63 K HN 0.713 nan 8.250 nan 0.000 0.458 64 E N -1.025 118.882 120.200 -0.489 0.000 2.460 64 E HA -0.025 4.328 4.350 0.005 0.000 0.200 64 E C 1.168 177.774 176.600 0.010 0.000 1.011 64 E CA 0.790 57.066 56.400 -0.207 0.000 0.912 64 E CB 0.822 30.395 29.700 -0.211 0.000 0.953 64 E HN 0.319 nan 8.360 nan 0.000 0.494 65 T N -4.595 110.053 114.554 0.156 0.000 3.004 65 T HA 0.293 4.646 4.350 0.005 0.000 0.266 65 T C 1.579 176.328 174.700 0.082 0.000 0.986 65 T CA 0.320 62.512 62.100 0.154 0.000 0.902 65 T CB 0.889 69.900 68.868 0.238 0.000 1.118 65 T HN 0.141 nan 8.240 nan 0.000 0.522 66 G N 2.315 111.138 108.800 0.038 0.000 2.189 66 G HA2 -0.273 3.690 3.960 0.005 0.000 0.267 66 G HA3 -0.273 3.690 3.960 0.005 0.000 0.267 66 G C -0.024 174.801 174.900 -0.126 0.000 0.975 66 G CA 0.068 45.141 45.100 -0.046 0.000 0.644 66 G HN 0.647 nan 8.290 nan 0.000 0.537 67 N N 0.788 119.457 118.700 -0.052 0.000 2.530 67 N HA 0.370 5.114 4.740 0.005 0.000 0.273 67 N C -0.022 175.174 175.510 -0.524 0.000 1.173 67 N CA 0.150 53.069 53.050 -0.218 0.000 0.967 67 N CB 0.414 38.813 38.487 -0.145 0.000 1.109 67 N HN 0.452 nan 8.380 nan 0.000 0.453 68 H N 0.559 119.380 119.070 -0.414 0.000 2.481 68 H HA 0.477 5.036 4.556 0.005 0.000 0.339 68 H C -0.457 174.358 175.328 -0.856 0.000 1.131 68 H CA 0.096 55.887 56.048 -0.428 0.000 1.301 68 H CB 0.654 30.275 29.762 -0.236 0.000 1.476 68 H HN 0.363 nan 8.280 nan 0.000 0.529 69 F N -0.431 119.654 119.950 0.224 0.000 2.675 69 F HA 0.674 5.203 4.527 0.005 0.000 0.324 69 F C -0.473 175.391 175.800 0.105 0.000 1.106 69 F CA -1.210 56.896 58.000 0.177 0.000 0.970 69 F CB 1.270 40.338 39.000 0.113 0.000 1.385 69 F HN 0.570 nan 8.300 nan 0.000 0.489 70 A N 1.773 124.775 122.820 0.304 0.000 2.330 70 A HA 0.760 5.083 4.320 0.005 0.000 0.313 70 A C -1.126 176.525 177.584 0.112 0.000 1.124 70 A CA -0.552 51.578 52.037 0.155 0.000 0.774 70 A CB 1.184 20.301 19.000 0.195 0.000 1.198 70 A HN 0.824 nan 8.150 nan 0.000 0.465 71 M N 3.441 123.068 119.600 0.045 0.000 2.227 71 M HA 0.485 4.968 4.480 0.005 0.000 0.335 71 M C -0.516 175.794 176.300 0.017 0.000 1.053 71 M CA -0.408 54.900 55.300 0.014 0.000 0.973 71 M CB 1.069 33.655 32.600 -0.024 0.000 1.623 71 M HN 0.676 nan 8.290 nan 0.000 0.434 72 K N 4.699 125.104 120.400 0.007 0.000 2.118 72 K HA 0.671 4.994 4.320 0.005 0.000 0.267 72 K C -1.645 174.915 176.600 -0.067 0.000 0.991 72 K CA -0.466 55.810 56.287 -0.020 0.000 0.916 72 K CB 1.001 33.499 32.500 -0.003 0.000 1.041 72 K HN 0.786 nan 8.250 nan 0.000 0.455 73 I N 4.356 124.855 120.570 -0.118 0.000 2.533 73 I HA 0.325 4.498 4.170 0.005 0.000 0.290 73 I C -1.084 174.876 176.117 -0.261 0.000 1.056 73 I CA -0.593 60.540 61.300 -0.278 0.000 1.057 73 I CB 1.823 39.723 38.000 -0.168 0.000 1.240 73 I HN 0.398 nan 8.210 nan 0.000 0.423 74 L N 4.646 125.637 121.223 -0.386 0.000 2.385 74 L HA 0.486 4.829 4.340 0.005 0.000 0.273 74 L C -0.686 175.962 176.870 -0.371 0.000 0.990 74 L CA -0.696 53.966 54.840 -0.297 0.000 0.821 74 L CB 1.999 43.875 42.059 -0.305 0.000 1.279 74 L HN 0.583 nan 8.230 nan 0.000 0.412 75 D N 2.616 122.873 120.400 -0.239 0.000 2.264 75 D HA 0.101 4.744 4.640 0.005 0.000 0.250 75 D C 0.582 176.750 176.300 -0.220 0.000 1.113 75 D CA -0.203 53.671 54.000 -0.210 0.000 0.871 75 D CB 1.713 42.449 40.800 -0.107 0.000 1.167 75 D HN 0.485 nan 8.370 nan 0.000 0.447 76 K N 2.234 122.476 120.400 -0.264 0.000 2.057 76 K HA -0.159 4.164 4.320 0.005 0.000 0.207 76 K C 1.937 178.543 176.600 0.011 0.000 1.049 76 K CA 1.236 57.377 56.287 -0.243 0.000 0.931 76 K CB 0.146 32.499 32.500 -0.245 0.000 0.714 76 K HN 0.523 nan 8.250 nan 0.000 0.440 77 Q N 0.550 120.358 119.800 0.013 0.000 2.297 77 Q HA -0.073 4.270 4.340 0.005 0.000 0.204 77 Q C 1.995 178.025 176.000 0.050 0.000 0.962 77 Q CA 0.762 56.595 55.803 0.051 0.000 0.879 77 Q CB 0.104 28.861 28.738 0.032 0.000 0.947 77 Q HN 0.226 nan 8.270 nan 0.000 0.462 78 K N 0.731 121.146 120.400 0.025 0.000 2.007 78 K HA -0.101 4.222 4.320 0.005 0.000 0.206 78 K C 2.034 178.689 176.600 0.091 0.000 1.047 78 K CA 0.951 57.267 56.287 0.049 0.000 0.937 78 K CB 0.071 32.588 32.500 0.029 0.000 0.718 78 K HN 0.017 nan 8.250 nan 0.000 0.438 79 V N 1.231 121.189 119.914 0.073 0.000 2.282 79 V HA -0.266 3.857 4.120 0.005 0.000 0.249 79 V C 2.447 178.633 176.094 0.154 0.000 1.057 79 V CA 1.672 64.041 62.300 0.115 0.000 1.032 79 V CB -0.371 31.501 31.823 0.081 0.000 0.645 79 V HN 0.133 nan 8.190 nan 0.000 0.447 80 V N -0.324 119.692 119.914 0.170 0.000 2.261 80 V HA -0.301 3.822 4.120 0.005 0.000 0.246 80 V C 2.468 178.611 176.094 0.082 0.000 1.047 80 V CA 2.380 64.752 62.300 0.120 0.000 1.015 80 V CB -0.683 31.207 31.823 0.111 0.000 0.642 80 V HN 0.527 nan 8.190 nan 0.000 0.446 81 K N -0.229 120.221 120.400 0.084 0.000 2.103 81 K HA -0.126 4.197 4.320 0.005 0.000 0.207 81 K C 1.707 178.362 176.600 0.092 0.000 1.048 81 K CA 1.414 57.746 56.287 0.074 0.000 0.930 81 K CB -0.134 32.408 32.500 0.069 0.000 0.716 81 K HN 0.414 nan 8.250 nan 0.000 0.444 82 L N 0.810 122.112 121.223 0.131 0.000 2.629 82 L HA 0.095 4.438 4.340 0.005 0.000 0.230 82 L C -0.116 176.841 176.870 0.146 0.000 1.151 82 L CA 0.094 55.045 54.840 0.184 0.000 0.924 82 L CB -0.053 42.200 42.059 0.323 0.000 1.137 82 L HN 0.144 nan 8.230 nan 0.000 0.457 83 K N 0.366 120.813 120.400 0.078 0.000 3.096 83 K HA -0.196 4.127 4.320 0.005 0.000 0.266 83 K C 0.254 176.829 176.600 -0.043 0.000 1.043 83 K CA 0.242 56.536 56.287 0.013 0.000 0.758 83 K CB -1.039 31.461 32.500 -0.000 0.000 1.260 83 K HN 0.334 nan 8.250 nan 0.000 0.481 84 Q N -0.665 119.133 119.800 -0.003 0.000 2.155 84 Q HA 0.234 4.577 4.340 0.005 0.000 0.220 84 Q C 1.492 177.523 176.000 0.053 0.000 0.819 84 Q CA -0.046 55.747 55.803 -0.016 0.000 1.032 84 Q CB 0.311 29.003 28.738 -0.076 0.000 1.151 84 Q HN 0.466 nan 8.270 nan 0.000 0.487 85 I N 0.727 121.324 120.570 0.045 0.000 2.069 85 I HA -0.343 3.830 4.170 0.005 0.000 0.237 85 I C 2.304 178.463 176.117 0.070 0.000 1.053 85 I CA 1.716 63.059 61.300 0.070 0.000 1.311 85 I CB -0.111 37.812 38.000 -0.130 0.000 1.030 85 I HN 0.185 nan 8.210 nan 0.000 0.398 86 E N 0.375 120.562 120.200 -0.022 0.000 2.110 86 E HA -0.223 4.130 4.350 0.005 0.000 0.193 86 E C 2.048 178.740 176.600 0.153 0.000 0.988 86 E CA 1.559 57.977 56.400 0.030 0.000 0.804 86 E CB -0.188 29.490 29.700 -0.037 0.000 0.745 86 E HN 0.534 nan 8.360 nan 0.000 0.458 87 H N -1.540 117.587 119.070 0.096 0.000 2.353 87 H HA -0.078 4.481 4.556 0.005 0.000 0.300 87 H C 1.846 177.253 175.328 0.132 0.000 1.090 87 H CA 1.448 57.565 56.048 0.115 0.000 1.327 87 H CB 0.149 29.964 29.762 0.088 0.000 1.383 87 H HN 0.156 nan 8.280 nan 0.000 0.508 88 T N 0.937 115.647 114.554 0.259 0.000 2.821 88 T HA -0.081 4.272 4.350 0.005 0.000 0.267 88 T C 2.125 177.029 174.700 0.340 0.000 1.046 88 T CA 0.776 63.025 62.100 0.249 0.000 1.139 88 T CB -0.126 68.867 68.868 0.209 0.000 0.871 88 T HN 0.211 nan 8.240 nan 0.000 0.454 89 L N 1.003 122.427 121.223 0.334 0.000 2.093 89 L HA -0.061 4.282 4.340 0.005 0.000 0.208 89 L C 2.536 179.536 176.870 0.216 0.000 1.085 89 L CA 0.797 55.809 54.840 0.286 0.000 0.755 89 L CB -0.695 41.481 42.059 0.195 0.000 0.904 89 L HN 0.163 nan 8.230 nan 0.000 0.435 90 N N 0.397 119.247 118.700 0.249 0.000 2.084 90 N HA -0.228 4.515 4.740 0.005 0.000 0.190 90 N C 1.751 177.439 175.510 0.296 0.000 1.030 90 N CA 1.422 54.648 53.050 0.295 0.000 0.849 90 N CB -0.232 38.442 38.487 0.312 0.000 1.012 90 N HN 0.396 nan 8.380 nan 0.000 0.423 91 E N 0.912 121.273 120.200 0.270 0.000 2.065 91 E HA -0.238 4.116 4.350 0.005 0.000 0.201 91 E C 1.862 178.581 176.600 0.198 0.000 1.016 91 E CA 1.381 57.938 56.400 0.262 0.000 0.818 91 E CB 0.057 29.887 29.700 0.217 0.000 0.749 91 E HN 0.070 nan 8.360 nan 0.000 0.453 92 K N 0.716 121.205 120.400 0.147 0.000 2.057 92 K HA -0.162 4.161 4.320 0.005 0.000 0.206 92 K C 2.318 178.896 176.600 -0.038 0.000 1.050 92 K CA 1.332 57.604 56.287 -0.025 0.000 0.935 92 K CB -0.229 32.071 32.500 -0.334 0.000 0.715 92 K HN 0.088 nan 8.250 nan 0.000 0.439 93 R N 0.313 120.831 120.500 0.030 0.000 2.090 93 R HA -0.001 4.342 4.340 0.005 0.000 0.228 93 R C 2.369 178.800 176.300 0.219 0.000 1.110 93 R CA 0.973 57.084 56.100 0.018 0.000 0.973 93 R CB -0.102 30.143 30.300 -0.090 0.000 0.869 93 R HN 0.139 nan 8.270 nan 0.000 0.440 94 I N 0.428 121.207 120.570 0.348 0.000 2.233 94 I HA -0.241 3.932 4.170 0.005 0.000 0.243 94 I C 2.173 178.407 176.117 0.195 0.000 1.093 94 I CA 0.522 62.082 61.300 0.434 0.000 1.380 94 I CB -0.196 38.085 38.000 0.468 0.000 1.067 94 I HN 0.200 nan 8.210 nan 0.000 0.413 95 L N 1.307 122.534 121.223 0.007 0.000 2.042 95 L HA -0.253 4.090 4.340 0.005 0.000 0.210 95 L C 2.522 179.336 176.870 -0.094 0.000 1.076 95 L CA 2.087 56.793 54.840 -0.223 0.000 0.749 95 L CB -0.715 41.190 42.059 -0.258 0.000 0.893 95 L HN 0.400 nan 8.230 nan 0.000 0.432 96 Q N -1.118 118.662 119.800 -0.033 0.000 2.369 96 Q HA 0.026 4.369 4.340 0.005 0.000 0.206 96 Q C 1.750 177.774 176.000 0.040 0.000 0.963 96 Q CA 1.455 57.243 55.803 -0.025 0.000 0.894 96 Q CB -0.638 28.061 28.738 -0.064 0.000 0.965 96 Q HN 0.421 nan 8.270 nan 0.000 0.475 97 A N 0.852 123.751 122.820 0.132 0.000 2.095 97 A HA 0.284 4.607 4.320 0.005 0.000 0.212 97 A C 0.905 178.723 177.584 0.390 0.000 1.162 97 A CA 0.286 52.437 52.037 0.191 0.000 0.753 97 A CB -0.121 18.961 19.000 0.136 0.000 0.840 97 A HN 0.364 nan 8.150 nan 0.000 0.468 98 V N -0.978 119.160 119.914 0.374 0.000 2.775 98 V HA 0.497 4.621 4.120 0.005 0.000 0.299 98 V C -0.430 175.839 176.094 0.293 0.000 1.062 98 V CA -0.349 62.190 62.300 0.399 0.000 1.063 98 V CB 0.957 32.982 31.823 0.338 0.000 0.994 98 V HN 0.448 nan 8.190 nan 0.000 0.483 99 N N 2.428 121.336 118.700 0.346 0.000 2.571 99 N HA 0.588 5.331 4.740 0.005 0.000 0.286 99 N C -1.813 173.766 175.510 0.115 0.000 1.138 99 N CA -0.475 52.684 53.050 0.183 0.000 0.859 99 N CB 1.228 39.813 38.487 0.164 0.000 1.414 99 N HN 0.771 nan 8.380 nan 0.000 0.529 100 F N 4.097 123.919 119.950 -0.212 0.000 2.619 100 F HA 0.547 5.077 4.527 0.005 0.000 0.308 100 F C -2.012 173.566 175.800 -0.369 0.000 1.097 100 F CA -2.015 55.756 58.000 -0.383 0.000 0.953 100 F CB 2.145 40.796 39.000 -0.582 0.000 1.287 100 F HN 0.322 nan 8.300 nan 0.000 0.446 101 P HA -0.112 nan 4.420 nan 0.000 0.221 101 P C 0.362 177.162 177.300 -0.834 0.000 1.145 101 P CA 1.524 63.957 63.100 -1.110 0.000 0.795 101 P CB -0.060 30.656 31.700 -1.640 0.000 0.775 102 F N -1.782 118.064 119.950 -0.174 0.000 2.647 102 F HA 0.299 4.829 4.527 0.005 0.000 0.300 102 F C 0.763 176.641 175.800 0.131 0.000 1.106 102 F CA -0.599 57.414 58.000 0.022 0.000 1.313 102 F CB -0.448 38.594 39.000 0.071 0.000 1.007 102 F HN -0.212 nan 8.300 nan 0.000 0.536 103 L N 0.357 121.710 121.223 0.216 0.000 2.346 103 L HA 0.464 4.807 4.340 0.005 0.000 0.276 103 L C -0.050 176.915 176.870 0.157 0.000 1.006 103 L CA -1.125 53.875 54.840 0.267 0.000 0.817 103 L CB 2.413 44.651 42.059 0.298 0.000 1.272 103 L HN -0.285 nan 8.230 nan 0.000 0.421 104 V N 4.272 124.295 119.914 0.182 0.000 2.673 104 V HA 0.022 4.145 4.120 0.005 0.000 0.303 104 V C 0.163 176.288 176.094 0.052 0.000 1.046 104 V CA -0.220 62.154 62.300 0.123 0.000 1.126 104 V CB 0.616 32.537 31.823 0.164 0.000 0.934 104 V HN 0.580 nan 8.190 nan 0.000 0.487 105 K N 6.657 127.079 120.400 0.036 0.000 2.285 105 K HA 0.255 4.578 4.320 0.005 0.000 0.286 105 K C -0.501 176.086 176.600 -0.023 0.000 1.072 105 K CA -0.631 55.655 56.287 -0.002 0.000 0.913 105 K CB 1.166 33.663 32.500 -0.005 0.000 1.067 105 K HN 0.524 nan 8.250 nan 0.000 0.479 106 L N 4.373 125.558 121.223 -0.063 0.000 2.385 106 L HA 0.025 4.368 4.340 0.005 0.000 0.281 106 L C 1.084 177.841 176.870 -0.189 0.000 1.106 106 L CA 0.697 55.477 54.840 -0.099 0.000 0.856 106 L CB 0.299 42.301 42.059 -0.095 0.000 1.186 106 L HN 0.484 nan 8.230 nan 0.000 0.453 107 E N 4.442 124.456 120.200 -0.309 0.000 2.140 107 E HA 0.059 4.412 4.350 0.005 0.000 0.191 107 E C -0.665 175.318 176.600 -1.029 0.000 0.973 107 E CA 0.936 56.926 56.400 -0.683 0.000 0.829 107 E CB 0.238 29.402 29.700 -0.893 0.000 0.781 107 E HN 0.597 nan 8.360 nan 0.000 0.466 108 Y N -1.136 119.099 120.300 -0.108 0.000 2.656 108 Y HA 0.349 4.901 4.550 0.005 0.000 0.334 108 Y C -0.391 175.533 175.900 0.040 0.000 1.179 108 Y CA -1.382 56.713 58.100 -0.008 0.000 1.050 108 Y CB 1.641 40.142 38.460 0.068 0.000 1.308 108 Y HN -0.180 nan 8.280 nan 0.000 0.456 109 S N 1.019 116.917 115.700 0.330 0.000 2.547 109 S HA 0.928 5.401 4.470 0.005 0.000 0.270 109 S C -1.438 173.404 174.600 0.403 0.000 1.150 109 S CA -0.863 57.452 58.200 0.192 0.000 0.850 109 S CB 2.184 65.365 63.200 -0.032 0.000 1.118 109 S HN 1.041 nan 8.310 nan 0.000 0.461 110 F N -1.536 118.692 119.950 0.464 0.000 2.978 110 F HA 0.838 5.368 4.527 0.005 0.000 0.324 110 F C -1.845 174.265 175.800 0.517 0.000 1.157 110 F CA -1.213 57.035 58.000 0.414 0.000 0.879 110 F CB 0.761 39.925 39.000 0.273 0.000 1.364 110 F HN 0.888 nan 8.300 nan 0.000 0.465 111 K N -0.324 120.416 120.400 0.565 0.000 2.556 111 K HA 0.754 5.077 4.320 0.005 0.000 0.274 111 K C -2.236 174.603 176.600 0.398 0.000 0.966 111 K CA -0.858 55.620 56.287 0.318 0.000 0.865 111 K CB 2.969 35.535 32.500 0.110 0.000 1.444 111 K HN 0.765 nan 8.250 nan 0.000 0.433 112 D N -0.583 120.000 120.400 0.305 0.000 2.904 112 D HA 0.244 4.887 4.640 0.005 0.000 0.290 112 D C 0.192 176.573 176.300 0.135 0.000 1.180 112 D CA -0.675 53.474 54.000 0.249 0.000 1.065 112 D CB 0.008 40.996 40.800 0.314 0.000 1.386 112 D HN 0.396 nan 8.370 nan 0.000 0.599 113 N N -0.591 118.175 118.700 0.110 0.000 2.149 113 N HA -0.098 4.645 4.740 0.005 0.000 0.188 113 N C 1.304 176.835 175.510 0.036 0.000 1.019 113 N CA 1.275 54.367 53.050 0.070 0.000 0.857 113 N CB -0.233 38.290 38.487 0.061 0.000 0.997 113 N HN 0.313 nan 8.380 nan 0.000 0.426 114 S N -0.355 115.363 115.700 0.029 0.000 2.499 114 S HA 0.199 4.672 4.470 0.005 0.000 0.225 114 S C 0.222 174.742 174.600 -0.135 0.000 1.050 114 S CA -0.167 58.018 58.200 -0.024 0.000 0.928 114 S CB 0.450 63.657 63.200 0.012 0.000 0.803 114 S HN 0.291 nan 8.310 nan 0.000 0.506 115 N N 0.363 118.948 118.700 -0.190 0.000 2.405 115 N HA 0.530 5.273 4.740 0.005 0.000 0.285 115 N C -1.446 173.634 175.510 -0.715 0.000 1.262 115 N CA -0.474 52.282 53.050 -0.490 0.000 0.773 115 N CB 1.405 39.494 38.487 -0.664 0.000 1.490 115 N HN 0.035 nan 8.380 nan 0.000 0.486 116 L N 0.708 121.351 121.223 -0.967 0.000 2.334 116 L HA 0.583 4.926 4.340 0.005 0.000 0.273 116 L C -1.153 175.084 176.870 -1.055 0.000 1.013 116 L CA -0.781 53.417 54.840 -1.071 0.000 0.816 116 L CB 0.901 42.064 42.059 -1.493 0.000 1.278 116 L HN 0.422 nan 8.230 nan 0.000 0.431 117 Y N 1.604 121.623 120.300 -0.468 0.000 2.442 117 Y HA 0.646 5.199 4.550 0.006 0.000 0.344 117 Y C -0.345 175.380 175.900 -0.292 0.000 0.976 117 Y CA -0.701 57.099 58.100 -0.500 0.000 1.040 117 Y CB 2.174 39.969 38.460 -1.109 0.000 1.228 117 Y HN 0.384 nan 8.280 nan 0.000 0.451 118 M N 3.829 123.413 119.600 -0.026 0.000 2.197 118 M HA 0.527 5.010 4.480 0.005 0.000 0.301 118 M C -1.502 174.789 176.300 -0.015 0.000 0.987 118 M CA -0.839 54.475 55.300 0.023 0.000 0.921 118 M CB 2.078 34.727 32.600 0.082 0.000 1.569 118 M HN 0.312 nan 8.290 nan 0.000 0.431 119 V N 5.029 124.925 119.914 -0.030 0.000 2.357 119 V HA 0.512 4.635 4.120 0.005 0.000 0.284 119 V C -0.136 175.926 176.094 -0.054 0.000 1.018 119 V CA -0.303 61.963 62.300 -0.057 0.000 0.841 119 V CB 1.311 33.061 31.823 -0.121 0.000 0.991 119 V HN 0.896 nan 8.190 nan 0.000 0.437 120 M N 2.996 122.630 119.600 0.058 0.000 2.811 120 M HA 0.521 5.005 4.480 0.005 0.000 0.303 120 M C 0.223 176.689 176.300 0.276 0.000 1.227 120 M CA -0.762 54.596 55.300 0.095 0.000 0.874 120 M CB 1.281 33.943 32.600 0.104 0.000 1.681 120 M HN 0.727 nan 8.290 nan 0.000 0.500 121 E N 0.798 121.142 120.200 0.240 0.000 2.414 121 E HA -0.039 4.314 4.350 0.005 0.000 0.263 121 E C -1.387 175.364 176.600 0.251 0.000 1.000 121 E CA -0.318 56.251 56.400 0.281 0.000 0.914 121 E CB 0.456 30.254 29.700 0.163 0.000 0.948 121 E HN 0.524 nan 8.360 nan 0.000 0.444 122 Y N 3.957 124.319 120.300 0.103 0.000 2.402 122 Y HA 0.233 4.786 4.550 0.005 0.000 0.333 122 Y C -0.853 175.101 175.900 0.090 0.000 1.076 122 Y CA -1.047 57.094 58.100 0.068 0.000 1.299 122 Y CB 0.765 39.230 38.460 0.008 0.000 1.197 122 Y HN 0.361 nan 8.280 nan 0.000 0.517 123 V N 10.527 130.279 119.914 -0.270 0.000 2.288 123 V HA 0.198 4.321 4.120 0.005 0.000 0.266 123 V C -1.537 174.314 176.094 -0.405 0.000 1.048 123 V CA -1.246 60.928 62.300 -0.211 0.000 0.842 123 V CB 1.005 32.863 31.823 0.058 0.000 1.064 123 V HN 0.760 nan 8.190 nan 0.000 0.472 124 P HA -0.021 nan 4.420 nan 0.000 0.229 124 P C 1.427 178.865 177.300 0.231 0.000 1.160 124 P CA 0.857 63.713 63.100 -0.406 0.000 0.777 124 P CB 0.419 31.810 31.700 -0.516 0.000 0.814 125 G N -0.261 108.685 108.800 0.242 0.000 2.708 125 G HA2 0.257 4.220 3.960 0.005 0.000 0.210 125 G HA3 0.257 4.220 3.960 0.005 0.000 0.210 125 G C 0.824 175.857 174.900 0.221 0.000 1.141 125 G CA 0.432 45.712 45.100 0.301 0.000 0.788 125 G HN 0.650 nan 8.290 nan 0.000 0.531 126 G N -0.553 108.181 108.800 -0.110 0.000 2.781 126 G HA2 -0.161 3.802 3.960 0.005 0.000 0.683 126 G HA3 -0.161 3.802 3.960 0.005 0.000 0.683 126 G C -0.401 174.435 174.900 -0.107 0.000 1.390 126 G CA -0.473 44.268 45.100 -0.599 0.000 0.850 126 G HN 0.443 nan 8.290 nan 0.000 0.557 127 E N -0.226 119.884 120.200 -0.150 0.000 2.383 127 E HA 0.282 4.635 4.350 0.005 0.000 0.264 127 E C 1.749 178.456 176.600 0.179 0.000 1.050 127 E CA 0.075 56.536 56.400 0.101 0.000 0.896 127 E CB 0.829 30.628 29.700 0.166 0.000 0.982 127 E HN 0.579 nan 8.360 nan 0.000 0.424 128 M N 3.607 123.325 119.600 0.197 0.000 2.279 128 M HA -0.147 4.336 4.480 0.005 0.000 0.264 128 M C 1.542 177.988 176.300 0.243 0.000 1.062 128 M CA 1.366 56.798 55.300 0.219 0.000 1.099 128 M CB -0.019 32.624 32.600 0.071 0.000 1.394 128 M HN 0.682 nan 8.290 nan 0.000 0.426 129 F N 0.549 120.532 119.950 0.055 0.000 2.095 129 F HA -0.218 4.312 4.527 0.005 0.000 0.298 129 F C 2.205 177.989 175.800 -0.026 0.000 1.104 129 F CA 2.196 60.208 58.000 0.020 0.000 1.232 129 F CB -0.593 38.422 39.000 0.025 0.000 0.987 129 F HN 0.151 nan 8.300 nan 0.000 0.475 130 S N -0.350 115.380 115.700 0.051 0.000 2.353 130 S HA -0.239 4.234 4.470 0.005 0.000 0.222 130 S C 1.893 176.314 174.600 -0.299 0.000 1.035 130 S CA 1.536 59.633 58.200 -0.172 0.000 1.025 130 S CB -0.705 62.290 63.200 -0.341 0.000 0.902 130 S HN 0.541 nan 8.310 nan 0.000 0.440 131 H N 0.157 119.214 119.070 -0.022 0.000 2.423 131 H HA 0.044 4.604 4.556 0.005 0.000 0.297 131 H C 2.182 177.498 175.328 -0.020 0.000 1.075 131 H CA 1.038 57.055 56.048 -0.051 0.000 1.342 131 H CB -0.531 29.166 29.762 -0.110 0.000 1.395 131 H HN 0.236 nan 8.280 nan 0.000 0.530 132 L N 1.171 122.405 121.223 0.018 0.000 2.072 132 L HA -0.076 4.267 4.340 0.005 0.000 0.205 132 L C 2.410 179.066 176.870 -0.357 0.000 1.079 132 L CA 1.359 55.992 54.840 -0.345 0.000 0.752 132 L CB -0.264 41.487 42.059 -0.513 0.000 0.906 132 L HN -0.078 nan 8.230 nan 0.000 0.436 133 R N -0.320 119.927 120.500 -0.421 0.000 2.092 133 R HA -0.131 4.212 4.340 0.005 0.000 0.231 133 R C 2.366 178.529 176.300 -0.228 0.000 1.119 133 R CA 1.414 57.278 56.100 -0.394 0.000 0.970 133 R CB -0.631 29.337 30.300 -0.553 0.000 0.864 133 R HN 0.461 nan 8.270 nan 0.000 0.440 134 R N 0.682 121.077 120.500 -0.176 0.000 2.061 134 R HA -0.030 4.313 4.340 0.005 0.000 0.230 134 R C 2.305 178.557 176.300 -0.081 0.000 1.140 134 R CA 1.361 57.397 56.100 -0.106 0.000 0.940 134 R CB -0.333 29.921 30.300 -0.078 0.000 0.839 134 R HN 0.078 nan 8.270 nan 0.000 0.429 135 I N 0.001 120.533 120.570 -0.062 0.000 2.454 135 I HA -0.121 4.053 4.170 0.005 0.000 0.254 135 I C 1.838 177.911 176.117 -0.073 0.000 1.156 135 I CA 1.373 62.655 61.300 -0.031 0.000 1.433 135 I CB -0.131 37.906 38.000 0.062 0.000 1.082 135 I HN 0.748 nan 8.210 nan 0.000 0.432 136 G N 1.322 110.038 108.800 -0.140 0.000 3.586 136 G HA2 -0.284 3.679 3.960 0.005 0.000 0.212 136 G HA3 -0.284 3.679 3.960 0.005 0.000 0.212 136 G C 0.494 175.268 174.900 -0.210 0.000 1.411 136 G CA 0.159 45.170 45.100 -0.148 0.000 0.898 136 G HN 0.516 nan 8.290 nan 0.000 0.575 137 R N -1.049 119.325 120.500 -0.209 0.000 2.629 137 R HA 0.678 5.021 4.340 0.005 0.000 0.266 137 R C -1.112 175.098 176.300 -0.150 0.000 1.051 137 R CA -1.054 54.888 56.100 -0.264 0.000 0.895 137 R CB 0.661 30.884 30.300 -0.129 0.000 1.246 137 R HN 0.185 nan 8.270 nan 0.000 0.459 138 F N 1.211 121.116 119.950 -0.075 0.000 2.370 138 F HA 0.380 4.910 4.527 0.005 0.000 0.324 138 F C 1.204 176.992 175.800 -0.020 0.000 1.116 138 F CA -0.966 56.962 58.000 -0.119 0.000 1.123 138 F CB 1.464 40.269 39.000 -0.326 0.000 1.238 138 F HN 0.736 nan 8.300 nan 0.000 0.536 139 S N 0.445 116.289 115.700 0.239 0.000 2.624 139 S HA 0.185 4.658 4.470 0.005 0.000 0.263 139 S C 0.983 175.654 174.600 0.118 0.000 1.287 139 S CA -0.626 57.654 58.200 0.132 0.000 0.990 139 S CB 0.750 63.993 63.200 0.073 0.000 0.950 139 S HN 0.644 nan 8.310 nan 0.000 0.561 140 E N 1.126 121.371 120.200 0.076 0.000 2.070 140 E HA -0.129 4.224 4.350 0.005 0.000 0.197 140 E C -0.807 175.719 176.600 -0.123 0.000 1.004 140 E CA 1.531 57.962 56.400 0.051 0.000 0.805 140 E CB -1.422 28.326 29.700 0.080 0.000 0.744 140 E HN 0.560 nan 8.360 nan 0.000 0.451 141 P HA -0.160 nan 4.420 nan 0.000 0.220 141 P C 0.959 178.161 177.300 -0.164 0.000 1.148 141 P CA 1.241 64.197 63.100 -0.239 0.000 0.803 141 P CB -0.035 31.540 31.700 -0.209 0.000 0.782 142 H N -0.673 118.271 119.070 -0.211 0.000 2.333 142 H HA 0.015 4.574 4.556 0.005 0.000 0.302 142 H C 1.892 177.081 175.328 -0.231 0.000 1.075 142 H CA 0.982 56.840 56.048 -0.316 0.000 1.348 142 H CB -0.053 29.546 29.762 -0.273 0.000 1.393 142 H HN -0.034 nan 8.280 nan 0.000 0.509 143 A N 1.437 124.315 122.820 0.096 0.000 1.940 143 A HA -0.221 4.102 4.320 0.005 0.000 0.219 143 A C 2.383 180.125 177.584 0.262 0.000 1.176 143 A CA 1.658 53.861 52.037 0.276 0.000 0.631 143 A CB -0.699 18.515 19.000 0.357 0.000 0.814 143 A HN 0.497 nan 8.150 nan 0.000 0.446 144 R N -1.631 118.865 120.500 -0.006 0.000 2.073 144 R HA -0.160 4.183 4.340 0.005 0.000 0.234 144 R C 1.989 178.284 176.300 -0.009 0.000 1.134 144 R CA 1.856 57.797 56.100 -0.265 0.000 0.952 144 R CB -0.496 29.227 30.300 -0.963 0.000 0.850 144 R HN 0.494 nan 8.270 nan 0.000 0.433 145 F N 0.524 120.333 119.950 -0.235 0.000 2.161 145 F HA -0.239 4.291 4.527 0.005 0.000 0.300 145 F C 1.399 177.115 175.800 -0.139 0.000 1.089 145 F CA 1.375 59.212 58.000 -0.270 0.000 1.282 145 F CB -0.282 38.446 39.000 -0.453 0.000 1.010 145 F HN 0.035 nan 8.300 nan 0.000 0.485 146 Y N 0.264 120.507 120.300 -0.096 0.000 2.176 146 Y HA 0.086 4.639 4.550 0.005 0.000 0.291 146 Y C 2.688 178.510 175.900 -0.130 0.000 1.122 146 Y CA 0.677 58.654 58.100 -0.205 0.000 1.128 146 Y CB -1.560 36.903 38.460 0.003 0.000 1.005 146 Y HN 0.111 nan 8.280 nan 0.000 0.509 147 A N 0.164 123.148 122.820 0.274 0.000 1.978 147 A HA -0.162 4.161 4.320 0.005 0.000 0.220 147 A C 2.476 180.279 177.584 0.365 0.000 1.170 147 A CA 1.960 54.212 52.037 0.358 0.000 0.636 147 A CB -1.158 18.183 19.000 0.568 0.000 0.810 147 A HN 0.395 nan 8.150 nan 0.000 0.448 148 A N -0.726 122.264 122.820 0.282 0.000 1.902 148 A HA -0.224 4.100 4.320 0.005 0.000 0.217 148 A C 2.112 179.769 177.584 0.121 0.000 1.181 148 A CA 1.701 53.826 52.037 0.147 0.000 0.623 148 A CB -0.554 18.327 19.000 -0.198 0.000 0.818 148 A HN 0.652 nan 8.150 nan 0.000 0.443 149 Q N -0.630 119.054 119.800 -0.193 0.000 2.119 149 Q HA -0.088 4.255 4.340 0.005 0.000 0.201 149 Q C 1.975 177.869 176.000 -0.177 0.000 0.972 149 Q CA 1.251 56.756 55.803 -0.497 0.000 0.847 149 Q CB -0.210 27.878 28.738 -1.083 0.000 0.903 149 Q HN 0.644 nan 8.270 nan 0.000 0.433 150 I N -0.097 120.388 120.570 -0.142 0.000 2.286 150 I HA -0.186 3.987 4.170 0.005 0.000 0.245 150 I C 2.291 178.288 176.117 -0.200 0.000 1.104 150 I CA 0.882 62.013 61.300 -0.282 0.000 1.397 150 I CB -1.040 36.734 38.000 -0.378 0.000 1.072 150 I HN 0.062 nan 8.210 nan 0.000 0.417 151 V N 1.592 121.585 119.914 0.132 0.000 2.252 151 V HA -0.299 3.824 4.120 0.005 0.000 0.249 151 V C 2.686 178.970 176.094 0.317 0.000 1.056 151 V CA 1.887 64.401 62.300 0.356 0.000 1.022 151 V CB -0.639 31.368 31.823 0.307 0.000 0.641 151 V HN 0.333 nan 8.190 nan 0.000 0.445 152 L N -0.624 120.801 121.223 0.338 0.000 2.083 152 L HA -0.191 4.152 4.340 0.005 0.000 0.209 152 L C 2.598 179.690 176.870 0.370 0.000 1.083 152 L CA 1.924 57.017 54.840 0.422 0.000 0.752 152 L CB -0.923 41.542 42.059 0.677 0.000 0.899 152 L HN 0.383 nan 8.230 nan 0.000 0.433 153 T N -0.469 114.304 114.554 0.364 0.000 2.674 153 T HA -0.146 4.207 4.350 0.005 0.000 0.265 153 T C 1.664 176.439 174.700 0.126 0.000 1.039 153 T CA 1.291 63.530 62.100 0.232 0.000 1.150 153 T CB -0.217 68.789 68.868 0.230 0.000 0.864 153 T HN 0.076 nan 8.240 nan 0.000 0.427 154 F N 1.460 121.300 119.950 -0.183 0.000 2.186 154 F HA 0.083 4.613 4.527 0.005 0.000 0.299 154 F C 2.467 178.059 175.800 -0.346 0.000 1.090 154 F CA 0.294 57.948 58.000 -0.575 0.000 1.307 154 F CB -0.956 37.445 39.000 -0.999 0.000 1.019 154 F HN 0.302 nan 8.300 nan 0.000 0.489 155 E N -0.622 119.700 120.200 0.205 0.000 2.051 155 E HA -0.291 4.062 4.350 0.005 0.000 0.192 155 E C 2.269 178.932 176.600 0.104 0.000 0.991 155 E CA 1.362 57.890 56.400 0.213 0.000 0.799 155 E CB -0.468 29.338 29.700 0.178 0.000 0.748 155 E HN 0.395 nan 8.360 nan 0.000 0.449 156 Y N 1.242 121.445 120.300 -0.162 0.000 2.036 156 Y HA -0.257 4.296 4.550 0.005 0.000 0.273 156 Y C 2.082 177.864 175.900 -0.197 0.000 1.135 156 Y CA 2.102 60.020 58.100 -0.302 0.000 1.106 156 Y CB -0.648 37.264 38.460 -0.913 0.000 0.976 156 Y HN 0.014 nan 8.280 nan 0.000 0.483 157 L N -0.404 120.713 121.223 -0.177 0.000 1.997 157 L HA -0.364 3.979 4.340 0.005 0.000 0.216 157 L C 2.581 179.360 176.870 -0.152 0.000 1.074 157 L CA 1.858 56.573 54.840 -0.208 0.000 0.763 157 L CB -1.029 41.054 42.059 0.040 0.000 0.890 157 L HN 0.404 nan 8.230 nan 0.000 0.434 158 H N -0.817 118.137 119.070 -0.194 0.000 2.489 158 H HA -0.100 4.459 4.556 0.005 0.000 0.293 158 H C 2.569 177.792 175.328 -0.175 0.000 1.066 158 H CA 1.343 57.291 56.048 -0.165 0.000 1.305 158 H CB -0.503 29.222 29.762 -0.061 0.000 1.386 158 H HN 0.438 nan 8.280 nan 0.000 0.551 159 S N 0.360 116.010 115.700 -0.084 0.000 2.481 159 S HA -0.016 4.457 4.470 0.005 0.000 0.231 159 S C 1.585 176.030 174.600 -0.259 0.000 0.996 159 S CA 0.383 58.494 58.200 -0.147 0.000 0.942 159 S CB -0.329 62.800 63.200 -0.119 0.000 0.768 159 S HN 0.359 nan 8.310 nan 0.000 0.520 160 L N 1.060 122.039 121.223 -0.406 0.000 2.818 160 L HA 0.345 4.688 4.340 0.005 0.000 0.243 160 L C -0.209 176.396 176.870 -0.442 0.000 1.185 160 L CA -0.045 54.467 54.840 -0.547 0.000 0.988 160 L CB -0.327 41.086 42.059 -1.076 0.000 1.292 160 L HN 0.135 nan 8.230 nan 0.000 0.519 161 D N -0.006 120.217 120.400 -0.295 0.000 3.090 161 D HA -0.163 4.480 4.640 0.005 0.000 0.215 161 D C 0.059 176.216 176.300 -0.240 0.000 1.140 161 D CA 0.780 54.636 54.000 -0.240 0.000 0.937 161 D CB -1.282 39.394 40.800 -0.208 0.000 1.108 161 D HN 0.305 nan 8.370 nan 0.000 0.420 162 L N 0.956 122.034 121.223 -0.241 0.000 2.312 162 L HA 0.497 4.840 4.340 0.005 0.000 0.281 162 L C 0.878 177.713 176.870 -0.058 0.000 1.070 162 L CA -0.532 54.226 54.840 -0.137 0.000 0.805 162 L CB 1.275 43.271 42.059 -0.105 0.000 1.174 162 L HN -0.114 nan 8.230 nan 0.000 0.434 163 I N 1.719 122.257 120.570 -0.055 0.000 2.412 163 I HA 0.133 4.307 4.170 0.005 0.000 0.296 163 I C 0.071 176.194 176.117 0.010 0.000 0.987 163 I CA -0.486 60.781 61.300 -0.056 0.000 1.180 163 I CB 1.886 39.836 38.000 -0.084 0.000 1.340 163 I HN 0.593 nan 8.210 nan 0.000 0.455 164 Y N 5.411 125.618 120.300 -0.155 0.000 2.205 164 Y HA 0.077 4.630 4.550 0.006 0.000 0.292 164 Y C 1.509 177.375 175.900 -0.056 0.000 1.119 164 Y CA 1.052 59.057 58.100 -0.158 0.000 1.117 164 Y CB 0.263 38.633 38.460 -0.150 0.000 1.037 164 Y HN 0.545 nan 8.280 nan 0.000 0.510 165 R N -0.623 119.814 120.500 -0.105 0.000 3.840 165 R HA -0.216 4.127 4.340 0.005 0.000 0.464 165 R C -0.521 175.763 176.300 -0.027 0.000 0.986 165 R CA 1.145 57.207 56.100 -0.063 0.000 1.305 165 R CB -2.055 28.224 30.300 -0.033 0.000 1.950 165 R HN 0.405 nan 8.270 nan 0.000 0.526 166 D N 0.342 120.578 120.400 -0.274 0.000 2.785 166 D HA 0.145 4.788 4.640 0.005 0.000 0.324 166 D C -0.755 175.632 176.300 0.145 0.000 1.523 166 D CA -0.411 53.548 54.000 -0.068 0.000 0.789 166 D CB 0.362 41.038 40.800 -0.208 0.000 1.171 166 D HN 0.059 nan 8.370 nan 0.000 0.447 167 L N 2.420 123.874 121.223 0.385 0.000 2.562 167 L HA 0.182 4.525 4.340 0.005 0.000 0.271 167 L C -0.111 176.613 176.870 -0.242 0.000 1.167 167 L CA 0.971 55.990 54.840 0.298 0.000 0.917 167 L CB -0.363 41.952 42.059 0.426 0.000 1.187 167 L HN 0.156 nan 8.230 nan 0.000 0.482 168 K N 3.201 123.422 120.400 -0.298 0.000 2.587 168 K HA 0.472 4.795 4.320 0.005 0.000 0.276 168 K C -2.795 173.703 176.600 -0.170 0.000 0.956 168 K CA -1.564 54.358 56.287 -0.609 0.000 0.857 168 K CB 1.008 33.196 32.500 -0.520 0.000 1.431 168 K HN -0.012 nan 8.250 nan 0.000 0.420 169 P HA -0.184 nan 4.420 nan 0.000 0.217 169 P C 0.265 177.649 177.300 0.140 0.000 1.148 169 P CA 1.362 64.540 63.100 0.131 0.000 0.828 169 P CB 0.163 32.043 31.700 0.300 0.000 0.783 170 E N -1.187 119.054 120.200 0.068 0.000 2.333 170 E HA -0.123 4.231 4.350 0.005 0.000 0.198 170 E C 1.146 177.773 176.600 0.045 0.000 1.007 170 E CA 0.822 57.219 56.400 -0.005 0.000 0.845 170 E CB -0.568 29.038 29.700 -0.156 0.000 0.766 170 E HN 0.268 nan 8.360 nan 0.000 0.507 171 N N -0.485 118.247 118.700 0.054 0.000 2.205 171 N HA 0.130 4.873 4.740 0.005 0.000 0.201 171 N C -0.601 174.981 175.510 0.121 0.000 1.128 171 N CA 0.133 53.245 53.050 0.104 0.000 0.867 171 N CB 0.705 39.271 38.487 0.132 0.000 0.996 171 N HN 0.099 nan 8.380 nan 0.000 0.503 172 L N 1.309 122.586 121.223 0.089 0.000 2.296 172 L HA 0.507 4.850 4.340 0.005 0.000 0.286 172 L C -0.424 176.505 176.870 0.098 0.000 1.023 172 L CA -0.567 54.312 54.840 0.064 0.000 0.812 172 L CB 1.680 43.734 42.059 -0.009 0.000 1.223 172 L HN -0.249 nan 8.230 nan 0.000 0.421 173 L N 3.936 125.232 121.223 0.121 0.000 2.334 173 L HA 0.562 4.905 4.340 0.005 0.000 0.273 173 L C -0.430 176.521 176.870 0.136 0.000 1.013 173 L CA -0.796 54.140 54.840 0.160 0.000 0.816 173 L CB 2.288 44.474 42.059 0.212 0.000 1.278 173 L HN 0.371 nan 8.230 nan 0.000 0.431 174 I N 1.521 122.188 120.570 0.162 0.000 2.336 174 I HA 0.232 4.405 4.170 0.005 0.000 0.292 174 I C -0.147 176.071 176.117 0.168 0.000 0.991 174 I CA -0.494 60.905 61.300 0.164 0.000 1.227 174 I CB 1.149 39.268 38.000 0.197 0.000 1.366 174 I HN 0.612 nan 8.210 nan 0.000 0.466 175 D N 4.736 125.240 120.400 0.173 0.000 2.511 175 D HA 0.051 4.694 4.640 0.005 0.000 0.276 175 D C 0.610 177.015 176.300 0.175 0.000 1.220 175 D CA -0.383 53.704 54.000 0.145 0.000 1.077 175 D CB 0.649 41.530 40.800 0.135 0.000 1.126 175 D HN 0.527 nan 8.370 nan 0.000 0.583 176 Q N -1.477 118.411 119.800 0.148 0.000 2.364 176 Q HA -0.109 4.234 4.340 0.005 0.000 0.207 176 Q C 1.099 177.206 176.000 0.179 0.000 0.970 176 Q CA 1.079 57.024 55.803 0.237 0.000 0.888 176 Q CB 0.087 28.867 28.738 0.070 0.000 0.951 176 Q HN 0.476 nan 8.270 nan 0.000 0.469 177 Q N -1.859 118.042 119.800 0.168 0.000 2.198 177 Q HA 0.193 4.536 4.340 0.005 0.000 0.209 177 Q C 0.513 176.665 176.000 0.253 0.000 0.848 177 Q CA 0.331 56.251 55.803 0.196 0.000 0.974 177 Q CB 1.269 30.132 28.738 0.209 0.000 1.115 177 Q HN 0.473 nan 8.270 nan 0.000 0.494 178 G N 0.449 109.342 108.800 0.154 0.000 2.159 178 G HA2 -0.298 3.665 3.960 0.005 0.000 0.256 178 G HA3 -0.298 3.665 3.960 0.005 0.000 0.256 178 G C -0.303 174.752 174.900 0.259 0.000 0.977 178 G CA -0.017 45.133 45.100 0.083 0.000 0.652 178 G HN 0.290 nan 8.290 nan 0.000 0.531 179 Y N -0.354 120.104 120.300 0.263 0.000 2.432 179 Y HA 0.701 5.254 4.550 0.005 0.000 0.322 179 Y C 1.342 177.329 175.900 0.145 0.000 1.246 179 Y CA -1.064 57.169 58.100 0.222 0.000 1.268 179 Y CB 0.731 39.308 38.460 0.195 0.000 1.276 179 Y HN 0.115 nan 8.280 nan 0.000 0.499 180 I N 2.117 122.810 120.570 0.206 0.000 2.472 180 I HA 0.174 4.347 4.170 0.005 0.000 0.290 180 I C -0.510 175.740 176.117 0.222 0.000 1.016 180 I CA -0.424 60.936 61.300 0.101 0.000 1.348 180 I CB 0.642 38.591 38.000 -0.085 0.000 1.417 180 I HN 0.358 nan 8.210 nan 0.000 0.521 181 Q N 5.765 125.670 119.800 0.175 0.000 2.337 181 Q HA 0.339 4.683 4.340 0.005 0.000 0.264 181 Q C -1.021 175.086 176.000 0.179 0.000 1.007 181 Q CA -0.650 55.270 55.803 0.196 0.000 0.727 181 Q CB 2.333 31.173 28.738 0.170 0.000 1.256 181 Q HN 0.370 nan 8.270 nan 0.000 0.467 182 V N 2.227 122.260 119.914 0.198 0.000 2.572 182 V HA 0.257 4.380 4.120 0.005 0.000 0.291 182 V C 0.732 177.030 176.094 0.340 0.000 1.039 182 V CA 0.368 62.779 62.300 0.185 0.000 1.055 182 V CB 1.150 33.015 31.823 0.070 0.000 0.969 182 V HN 0.730 nan 8.190 nan 0.000 0.482 183 T N 1.873 116.621 114.554 0.323 0.000 2.762 183 T HA 0.411 4.764 4.350 0.005 0.000 0.272 183 T C -0.437 174.510 174.700 0.411 0.000 0.982 183 T CA -0.198 62.126 62.100 0.374 0.000 1.013 183 T CB 1.168 70.187 68.868 0.253 0.000 1.309 183 T HN 0.893 nan 8.240 nan 0.000 0.572 184 D N 0.291 120.889 120.400 0.330 0.000 3.278 184 D HA -0.154 4.489 4.640 0.005 0.000 0.233 184 D C -0.302 176.098 176.300 0.166 0.000 1.149 184 D CA 0.399 54.515 54.000 0.194 0.000 0.957 184 D CB -1.207 39.617 40.800 0.041 0.000 0.913 184 D HN 0.413 nan 8.370 nan 0.000 0.409 185 F N 0.246 120.251 119.950 0.091 0.000 2.725 185 F HA 0.278 4.807 4.527 0.005 0.000 0.303 185 F C 2.368 178.144 175.800 -0.041 0.000 1.167 185 F CA 0.445 58.489 58.000 0.074 0.000 1.403 185 F CB 0.005 39.114 39.000 0.181 0.000 1.077 185 F HN 0.373 nan 8.300 nan 0.000 0.537 186 G N -0.150 108.618 108.800 -0.053 0.000 2.517 186 G HA2 -0.292 3.671 3.960 0.005 0.000 0.222 186 G HA3 -0.292 3.671 3.960 0.005 0.000 0.222 186 G C 1.271 176.087 174.900 -0.139 0.000 1.109 186 G CA 0.992 45.981 45.100 -0.186 0.000 0.746 186 G HN 0.315 nan 8.290 nan 0.000 0.576 187 F N 0.715 120.513 119.950 -0.252 0.000 2.706 187 F HA 0.579 5.109 4.527 0.004 0.000 0.308 187 F C 1.580 177.227 175.800 -0.255 0.000 1.095 187 F CA -1.217 56.557 58.000 -0.377 0.000 1.244 187 F CB -0.450 38.323 39.000 -0.378 0.000 1.063 187 F HN 0.159 nan 8.300 nan 0.000 0.582 188 A N 1.804 124.626 122.820 0.002 0.000 2.565 188 A HA 0.278 4.601 4.320 0.005 0.000 0.237 188 A C 0.509 178.184 177.584 0.152 0.000 1.053 188 A CA 0.445 52.531 52.037 0.082 0.000 0.755 188 A CB -0.020 19.152 19.000 0.287 0.000 0.980 188 A HN 0.287 nan 8.150 nan 0.000 0.506 189 K N 2.008 122.471 120.400 0.105 0.000 2.550 189 K HA 0.300 4.624 4.320 0.005 0.000 0.252 189 K C -0.947 175.663 176.600 0.016 0.000 0.943 189 K CA -0.611 55.737 56.287 0.102 0.000 0.806 189 K CB 1.494 34.039 32.500 0.074 0.000 1.289 189 K HN 0.794 nan 8.250 nan 0.000 0.435 190 R N 3.041 123.531 120.500 -0.016 0.000 2.242 190 R HA 0.338 4.681 4.340 0.005 0.000 0.334 190 R C -1.320 174.924 176.300 -0.092 0.000 1.071 190 R CA -0.218 55.783 56.100 -0.165 0.000 0.922 190 R CB 0.851 30.871 30.300 -0.467 0.000 1.023 190 R HN 0.309 nan 8.270 nan 0.000 0.458 191 V N 5.802 125.645 119.914 -0.117 0.000 2.697 191 V HA 0.159 4.282 4.120 0.005 0.000 0.296 191 V C -0.064 175.954 176.094 -0.127 0.000 1.140 191 V CA -0.732 61.509 62.300 -0.098 0.000 0.921 191 V CB 1.866 33.630 31.823 -0.099 0.000 1.036 191 V HN 0.813 nan 8.190 nan 0.000 0.438 192 K N 3.363 123.707 120.400 -0.095 0.000 2.103 192 K HA 0.138 4.461 4.320 0.005 0.000 0.204 192 K C 1.145 177.690 176.600 -0.092 0.000 1.052 192 K CA 1.536 57.771 56.287 -0.087 0.000 0.945 192 K CB 0.122 32.590 32.500 -0.053 0.000 0.722 192 K HN 0.842 nan 8.250 nan 0.000 0.443 193 G N 0.266 109.011 108.800 -0.092 0.000 3.434 193 G HA2 0.218 4.181 3.960 0.005 0.000 0.192 193 G HA3 0.218 4.181 3.960 0.005 0.000 0.192 193 G C -0.103 174.669 174.900 -0.214 0.000 1.704 193 G CA -0.283 44.748 45.100 -0.114 0.000 0.936 193 G HN 0.062 nan 8.290 nan 0.000 0.623 194 R N -1.088 119.233 120.500 -0.298 0.000 2.596 194 R HA 0.637 4.980 4.340 0.005 0.000 0.267 194 R C -0.980 174.789 176.300 -0.885 0.000 1.026 194 R CA -0.199 55.533 56.100 -0.614 0.000 1.087 194 R CB 1.638 31.494 30.300 -0.740 0.000 1.132 194 R HN 0.437 nan 8.270 nan 0.000 0.531 195 T N 0.202 113.976 114.554 -1.299 0.000 2.894 195 T HA 0.480 4.833 4.350 0.005 0.000 0.309 195 T C -1.524 172.287 174.700 -1.482 0.000 1.208 195 T CA -0.576 60.844 62.100 -1.133 0.000 1.016 195 T CB 0.787 69.257 68.868 -0.662 0.000 1.192 195 T HN 0.407 nan 8.240 nan 0.000 0.491 199 C N 1.483 120.646 119.300 -0.228 0.000 3.285 199 C HA 1.079 5.543 4.460 0.005 0.000 0.325 199 C C 0.422 175.207 174.990 -0.341 0.000 1.304 199 C CA 0.207 58.946 59.018 -0.465 0.000 1.319 199 C CB 1.236 28.308 27.740 -1.114 0.000 1.640 199 C HN 2.278 nan 8.230 nan 0.000 0.477 200 G N 1.011 109.747 108.800 -0.106 0.000 2.240 200 G HA2 0.466 4.429 3.960 0.005 0.000 0.199 200 G HA3 0.466 4.429 3.960 0.005 0.000 0.199 200 G C -0.863 174.251 174.900 0.357 0.000 1.342 200 G CA 0.179 45.450 45.100 0.284 0.000 1.145 200 G HN 1.484 nan 8.290 nan 0.000 0.477 201 T N 2.341 117.065 114.554 0.284 0.000 2.921 201 T HA 0.594 4.947 4.350 0.005 0.000 0.297 201 T C -1.718 173.180 174.700 0.330 0.000 1.013 201 T CA -0.463 61.801 62.100 0.274 0.000 0.990 201 T CB 2.629 71.630 68.868 0.221 0.000 1.023 201 T HN 0.275 nan 8.240 nan 0.000 0.447 202 P HA -0.218 nan 4.420 nan 0.000 0.222 202 P C 1.163 178.702 177.300 0.399 0.000 1.159 202 P CA 1.428 64.775 63.100 0.412 0.000 0.920 202 P CB 0.283 32.139 31.700 0.260 0.000 0.793 203 E N -2.643 117.782 120.200 0.375 0.000 2.204 203 E HA -0.137 4.216 4.350 0.005 0.000 0.194 203 E C 1.375 178.132 176.600 0.262 0.000 0.989 203 E CA 0.953 57.547 56.400 0.324 0.000 0.824 203 E CB -0.611 29.282 29.700 0.321 0.000 0.756 203 E HN 0.441 nan 8.360 nan 0.000 0.477 204 Y N -0.221 120.264 120.300 0.307 0.000 2.457 204 Y HA 0.222 4.775 4.550 0.005 0.000 0.263 204 Y C 0.111 176.222 175.900 0.353 0.000 1.164 204 Y CA -0.224 58.081 58.100 0.342 0.000 1.274 204 Y CB 0.200 38.828 38.460 0.280 0.000 1.097 204 Y HN -0.105 nan 8.280 nan 0.000 0.523 205 L N 1.262 122.682 121.223 0.329 0.000 2.433 205 L HA 0.227 4.570 4.340 0.005 0.000 0.275 205 L C 0.760 177.516 176.870 -0.191 0.000 1.128 205 L CA -0.611 54.265 54.840 0.059 0.000 0.875 205 L CB 0.235 42.265 42.059 -0.049 0.000 1.171 205 L HN 0.112 nan 8.230 nan 0.000 0.463 206 A N 6.599 129.111 122.820 -0.514 0.000 2.498 206 A HA 0.243 4.566 4.320 0.005 0.000 0.239 206 A C -1.299 175.711 177.584 -0.957 0.000 1.068 206 A CA -1.039 50.234 52.037 -1.272 0.000 0.766 206 A CB -0.024 18.485 19.000 -0.818 0.000 1.003 206 A HN 0.624 nan 8.150 nan 0.000 0.497 207 P HA -0.226 nan 4.420 nan 0.000 0.217 207 P C 1.197 178.232 177.300 -0.441 0.000 1.148 207 P CA 1.664 64.381 63.100 -0.638 0.000 0.828 207 P CB 0.046 31.401 31.700 -0.575 0.000 0.783 208 E N 0.373 120.317 120.200 -0.428 0.000 2.153 208 E HA -0.146 4.207 4.350 0.005 0.000 0.194 208 E C 2.020 178.449 176.600 -0.285 0.000 0.988 208 E CA 1.048 57.285 56.400 -0.272 0.000 0.811 208 E CB -1.256 28.334 29.700 -0.183 0.000 0.746 208 E HN 0.295 nan 8.360 nan 0.000 0.466 209 I N 1.109 121.389 120.570 -0.484 0.000 2.179 209 I HA -0.254 3.919 4.170 0.005 0.000 0.242 209 I C 2.718 178.649 176.117 -0.311 0.000 1.088 209 I CA 1.174 62.178 61.300 -0.492 0.000 1.357 209 I CB -0.370 37.230 38.000 -0.667 0.000 1.051 209 I HN -0.005 nan 8.210 nan 0.000 0.409 210 I N 0.618 120.976 120.570 -0.353 0.000 2.286 210 I HA -0.267 3.906 4.170 0.005 0.000 0.248 210 I C 2.093 178.087 176.117 -0.205 0.000 1.115 210 I CA 1.379 62.481 61.300 -0.330 0.000 1.392 210 I CB -0.198 37.589 38.000 -0.355 0.000 1.065 210 I HN 0.202 nan 8.210 nan 0.000 0.418 211 L N 0.554 121.676 121.223 -0.168 0.000 2.599 211 L HA 0.057 4.400 4.340 0.005 0.000 0.230 211 L C 0.676 177.521 176.870 -0.042 0.000 1.141 211 L CA 0.021 54.802 54.840 -0.098 0.000 0.877 211 L CB -0.523 41.476 42.059 -0.101 0.000 1.009 211 L HN 0.315 nan 8.230 nan 0.000 0.447 212 S N -0.518 115.166 115.700 -0.027 0.000 3.559 212 S HA -0.215 4.258 4.470 0.005 0.000 0.369 212 S C 0.213 174.887 174.600 0.124 0.000 0.987 212 S CA 0.827 59.064 58.200 0.061 0.000 1.187 212 S CB -1.781 61.459 63.200 0.066 0.000 0.914 212 S HN 0.501 nan 8.310 nan 0.000 0.480 213 K N 0.884 121.330 120.400 0.076 0.000 2.098 213 K HA 0.573 4.897 4.320 0.005 0.000 0.257 213 K C 1.091 177.721 176.600 0.049 0.000 0.999 213 K CA -0.055 56.284 56.287 0.088 0.000 0.924 213 K CB 0.650 33.158 32.500 0.015 0.000 1.028 213 K HN 0.347 nan 8.250 nan 0.000 0.466 214 G N 0.834 109.577 108.800 -0.094 0.000 2.503 214 G HA2 0.347 4.311 3.960 0.005 0.000 0.257 214 G HA3 0.347 4.311 3.960 0.005 0.000 0.257 214 G C -1.029 173.617 174.900 -0.424 0.000 1.214 214 G CA -0.128 44.445 45.100 -0.879 0.000 0.839 214 G HN 0.600 nan 8.290 nan 0.000 0.559 215 Y N -0.304 119.656 120.300 -0.567 0.000 2.669 215 Y HA 0.756 5.309 4.550 0.005 0.000 0.335 215 Y C -0.366 175.333 175.900 -0.335 0.000 1.116 215 Y CA -1.611 56.278 58.100 -0.352 0.000 1.081 215 Y CB 1.329 39.618 38.460 -0.285 0.000 1.297 215 Y HN 0.657 nan 8.280 nan 0.000 0.484 216 N N -0.749 117.939 118.700 -0.021 0.000 3.439 216 N HA 0.197 4.940 4.740 0.005 0.000 0.343 216 N C 0.181 175.661 175.510 -0.051 0.000 1.597 216 N CA -0.563 52.419 53.050 -0.113 0.000 0.733 216 N CB 0.432 38.843 38.487 -0.126 0.000 1.973 216 N HN 0.786 nan 8.380 nan 0.000 0.646 217 K N -1.295 118.994 120.400 -0.184 0.000 2.293 217 K HA -0.155 4.168 4.320 0.005 0.000 0.204 217 K C 1.459 177.969 176.600 -0.149 0.000 1.045 217 K CA 1.800 57.872 56.287 -0.358 0.000 0.933 217 K CB -0.625 31.426 32.500 -0.747 0.000 0.736 217 K HN 0.465 nan 8.250 nan 0.000 0.463 218 A N 1.990 124.851 122.820 0.068 0.000 2.019 218 A HA -0.111 4.212 4.320 0.005 0.000 0.219 218 A C 2.455 180.163 177.584 0.207 0.000 1.164 218 A CA 1.604 53.803 52.037 0.270 0.000 0.644 218 A CB -0.855 18.277 19.000 0.221 0.000 0.805 218 A HN 0.376 nan 8.150 nan 0.000 0.449 219 V N -1.706 118.245 119.914 0.062 0.000 2.469 219 V HA -0.268 3.855 4.120 0.005 0.000 0.251 219 V C 1.682 177.842 176.094 0.109 0.000 1.064 219 V CA 2.544 64.854 62.300 0.017 0.000 1.066 219 V CB -0.929 30.780 31.823 -0.189 0.000 0.667 219 V HN 0.406 nan 8.190 nan 0.000 0.461 220 D N -0.341 120.017 120.400 -0.071 0.000 2.178 220 D HA -0.109 4.534 4.640 0.005 0.000 0.202 220 D C 1.764 178.042 176.300 -0.038 0.000 0.974 220 D CA 1.683 55.510 54.000 -0.289 0.000 0.841 220 D CB -0.302 39.822 40.800 -1.126 0.000 0.953 220 D HN 0.761 nan 8.370 nan 0.000 0.478 221 W N 0.084 121.568 121.300 0.307 0.000 2.494 221 W HA 0.003 4.667 4.660 0.005 0.000 0.286 221 W C 2.362 179.109 176.519 0.380 0.000 1.218 221 W CA -0.428 57.137 57.345 0.367 0.000 1.313 221 W CB -0.392 29.256 29.460 0.312 0.000 1.105 221 W HN 0.020 nan 8.180 nan 0.000 0.561 222 W N 1.665 123.184 121.300 0.364 0.000 2.333 222 W HA -0.265 4.399 4.660 0.005 0.000 0.316 222 W C 2.102 178.786 176.519 0.275 0.000 1.215 222 W CA 2.567 60.067 57.345 0.258 0.000 1.278 222 W CB -0.933 28.613 29.460 0.143 0.000 1.154 222 W HN -0.091 nan 8.180 nan 0.000 0.486 223 A N 1.158 124.313 122.820 0.558 0.000 1.948 223 A HA -0.281 4.042 4.320 0.005 0.000 0.220 223 A C 2.018 179.881 177.584 0.466 0.000 1.177 223 A CA 2.118 54.481 52.037 0.544 0.000 0.636 223 A CB -1.287 18.066 19.000 0.589 0.000 0.815 223 A HN 0.403 nan 8.150 nan 0.000 0.449 224 L N -0.129 121.370 121.223 0.461 0.000 2.131 224 L HA -0.030 4.313 4.340 0.005 0.000 0.210 224 L C 2.327 179.349 176.870 0.253 0.000 1.092 224 L CA 2.110 57.185 54.840 0.391 0.000 0.759 224 L CB -0.762 41.612 42.059 0.524 0.000 0.903 224 L HN 0.303 nan 8.230 nan 0.000 0.435 225 G N -1.315 107.571 108.800 0.143 0.000 2.394 225 G HA2 -0.159 3.804 3.960 0.005 0.000 0.214 225 G HA3 -0.159 3.804 3.960 0.005 0.000 0.214 225 G C 1.453 176.305 174.900 -0.080 0.000 1.176 225 G CA 0.889 45.973 45.100 -0.027 0.000 0.786 225 G HN 0.303 nan 8.290 nan 0.000 0.533 226 V N 0.679 120.490 119.914 -0.172 0.000 2.490 226 V HA -0.105 4.018 4.120 0.005 0.000 0.250 226 V C 2.611 178.692 176.094 -0.021 0.000 1.061 226 V CA 1.482 63.626 62.300 -0.260 0.000 1.064 226 V CB -0.401 31.088 31.823 -0.556 0.000 0.670 226 V HN 0.321 nan 8.190 nan 0.000 0.461 227 L N -0.084 121.295 121.223 0.259 0.000 2.023 227 L HA -0.013 4.330 4.340 0.005 0.000 0.205 227 L C 2.231 179.240 176.870 0.232 0.000 1.073 227 L CA 1.736 56.815 54.840 0.397 0.000 0.745 227 L CB -0.400 41.889 42.059 0.384 0.000 0.900 227 L HN 0.157 nan 8.230 nan 0.000 0.435 228 I N -1.260 119.407 120.570 0.162 0.000 2.151 228 I HA -0.369 3.804 4.170 0.005 0.000 0.243 228 I C 2.465 178.593 176.117 0.019 0.000 1.080 228 I CA 1.888 63.222 61.300 0.056 0.000 1.339 228 I CB -0.655 37.284 38.000 -0.102 0.000 1.039 228 I HN 0.365 nan 8.210 nan 0.000 0.409 229 Y N 1.701 121.954 120.300 -0.078 0.000 2.128 229 Y HA -0.322 4.232 4.550 0.005 0.000 0.284 229 Y C 2.627 178.528 175.900 0.003 0.000 1.154 229 Y CA 2.221 60.327 58.100 0.010 0.000 1.149 229 Y CB -0.383 38.076 38.460 -0.001 0.000 0.976 229 Y HN 0.203 nan 8.280 nan 0.000 0.505 230 E N -0.436 119.928 120.200 0.274 0.000 2.077 230 E HA -0.239 4.114 4.350 0.005 0.000 0.193 230 E C 2.173 178.762 176.600 -0.018 0.000 0.989 230 E CA 1.741 58.225 56.400 0.141 0.000 0.800 230 E CB -0.223 29.586 29.700 0.181 0.000 0.746 230 E HN 0.543 nan 8.360 nan 0.000 0.452 231 M N 0.106 119.704 119.600 -0.004 0.000 2.086 231 M HA -0.142 4.341 4.480 0.005 0.000 0.261 231 M C 2.438 178.654 176.300 -0.140 0.000 1.067 231 M CA 1.708 56.932 55.300 -0.127 0.000 1.116 231 M CB -0.169 32.539 32.600 0.180 0.000 1.348 231 M HN 0.224 nan 8.290 nan 0.000 0.407 232 A N -0.434 122.359 122.820 -0.044 0.000 2.067 232 A HA 0.235 4.558 4.320 0.005 0.000 0.217 232 A C 2.184 179.880 177.584 0.186 0.000 1.156 232 A CA 1.412 53.444 52.037 -0.009 0.000 0.683 232 A CB -0.470 18.340 19.000 -0.317 0.000 0.808 232 A HN 0.486 nan 8.150 nan 0.000 0.455 233 A N -2.318 120.516 122.820 0.023 0.000 2.014 233 A HA 0.441 4.764 4.320 0.005 0.000 0.210 233 A C 1.935 179.311 177.584 -0.347 0.000 1.188 233 A CA 1.296 53.191 52.037 -0.237 0.000 0.731 233 A CB -0.396 18.049 19.000 -0.924 0.000 0.858 233 A HN 1.705 nan 8.150 nan 0.000 0.464 234 G N -2.201 106.427 108.800 -0.286 0.000 2.213 234 G HA2 -0.248 3.715 3.960 0.005 0.000 0.236 234 G HA3 -0.248 3.715 3.960 0.005 0.000 0.236 234 G C 0.101 174.929 174.900 -0.120 0.000 0.991 234 G CA 0.588 45.563 45.100 -0.208 0.000 0.629 234 G HN 1.454 nan 8.290 nan 0.000 0.517 235 Y N -0.980 119.328 120.300 0.014 0.000 2.553 235 Y HA 0.819 5.372 4.550 0.005 0.000 0.347 235 Y C -2.679 173.319 175.900 0.163 0.000 1.019 235 Y CA -3.041 55.056 58.100 -0.006 0.000 1.032 235 Y CB 0.977 39.338 38.460 -0.165 0.000 1.284 235 Y HN 0.079 nan 8.280 nan 0.000 0.466 236 P HA 0.140 nan 4.420 nan 0.000 0.274 236 P C -2.222 175.025 177.300 -0.089 0.000 1.246 236 P CA -1.531 61.609 63.100 0.066 0.000 0.795 236 P CB 1.274 33.023 31.700 0.081 0.000 1.006 237 P HA -0.018 nan 4.420 nan 0.000 0.221 237 P C -0.237 176.303 177.300 -1.267 0.000 1.150 237 P CA 1.429 63.603 63.100 -1.543 0.000 0.800 237 P CB -0.001 30.402 31.700 -2.161 0.000 0.787 238 F N 0.831 120.694 119.950 -0.146 0.000 2.539 238 F HA 0.483 5.013 4.527 0.005 0.000 0.328 238 F C -0.097 175.712 175.800 0.015 0.000 1.148 238 F CA -1.367 56.558 58.000 -0.125 0.000 0.940 238 F CB 1.183 40.138 39.000 -0.075 0.000 1.194 238 F HN -0.216 nan 8.300 nan 0.000 0.438 239 F N 0.894 120.866 119.950 0.037 0.000 2.631 239 F HA 1.011 5.541 4.527 0.005 0.000 0.308 239 F C -0.863 174.940 175.800 0.006 0.000 1.097 239 F CA -1.427 56.592 58.000 0.031 0.000 0.952 239 F CB 1.380 40.398 39.000 0.030 0.000 1.307 239 F HN 0.760 nan 8.300 nan 0.000 0.450 240 A N 1.644 124.584 122.820 0.199 0.000 2.552 240 A HA 0.518 4.841 4.320 0.005 0.000 0.308 240 A C -0.889 176.772 177.584 0.128 0.000 1.114 240 A CA -0.334 51.761 52.037 0.097 0.000 0.610 240 A CB 0.332 19.311 19.000 -0.036 0.000 1.402 240 A HN 0.659 nan 8.150 nan 0.000 0.563 241 D N 0.050 120.488 120.400 0.063 0.000 2.355 241 D HA 0.145 4.788 4.640 0.005 0.000 0.206 241 D C -0.258 176.054 176.300 0.021 0.000 1.010 241 D CA 1.006 55.037 54.000 0.052 0.000 0.875 241 D CB 0.437 41.262 40.800 0.042 0.000 0.966 241 D HN 0.322 nan 8.370 nan 0.000 0.512 242 Q N -0.026 119.767 119.800 -0.011 0.000 2.330 242 Q HA 0.270 4.613 4.340 0.005 0.000 0.269 242 Q C -1.957 173.972 176.000 -0.119 0.000 1.022 242 Q CA -1.917 53.862 55.803 -0.041 0.000 0.796 242 Q CB 2.383 31.100 28.738 -0.035 0.000 1.271 242 Q HN -0.143 nan 8.270 nan 0.000 0.450 243 P HA -0.186 nan 4.420 nan 0.000 0.217 243 P C 0.987 177.794 177.300 -0.821 0.000 1.151 243 P CA 1.191 64.035 63.100 -0.426 0.000 0.849 243 P CB 0.239 31.827 31.700 -0.186 0.000 0.787 244 I N -0.880 119.471 120.570 -0.365 0.000 2.248 244 I HA -0.275 3.898 4.170 0.005 0.000 0.248 244 I C 2.249 178.258 176.117 -0.179 0.000 1.107 244 I CA 1.774 62.965 61.300 -0.182 0.000 1.373 244 I CB -1.293 36.686 38.000 -0.035 0.000 1.055 244 I HN 0.019 nan 8.210 nan 0.000 0.418 245 Q N -0.133 119.561 119.800 -0.176 0.000 2.245 245 Q HA 0.033 4.376 4.340 0.005 0.000 0.201 245 Q C 2.286 178.209 176.000 -0.129 0.000 0.955 245 Q CA 0.980 56.714 55.803 -0.116 0.000 0.870 245 Q CB -0.070 28.620 28.738 -0.081 0.000 0.945 245 Q HN 0.519 nan 8.270 nan 0.000 0.461 246 I N -0.557 119.880 120.570 -0.222 0.000 2.286 246 I HA -0.231 3.942 4.170 0.005 0.000 0.245 246 I C 1.488 177.547 176.117 -0.097 0.000 1.104 246 I CA 0.883 62.098 61.300 -0.141 0.000 1.397 246 I CB -0.236 37.680 38.000 -0.139 0.000 1.072 246 I HN 0.144 nan 8.210 nan 0.000 0.417 247 Y N 1.324 121.614 120.300 -0.017 0.000 2.181 247 Y HA -0.208 4.345 4.550 0.004 0.000 0.288 247 Y C 2.533 178.378 175.900 -0.092 0.000 1.146 247 Y CA 0.780 58.838 58.100 -0.071 0.000 1.164 247 Y CB -1.174 37.254 38.460 -0.055 0.000 0.982 247 Y HN 0.237 nan 8.280 nan 0.000 0.515 248 E N 0.124 120.355 120.200 0.052 0.000 2.160 248 E HA -0.193 4.160 4.350 0.005 0.000 0.195 248 E C 2.064 178.656 176.600 -0.014 0.000 0.991 248 E CA 1.189 57.595 56.400 0.009 0.000 0.810 248 E CB -0.076 29.622 29.700 -0.003 0.000 0.742 248 E HN 0.451 nan 8.360 nan 0.000 0.466 249 K N 0.170 120.565 120.400 -0.008 0.000 2.062 249 K HA -0.063 4.260 4.320 0.005 0.000 0.205 249 K C 2.118 178.658 176.600 -0.099 0.000 1.051 249 K CA 0.778 57.093 56.287 0.047 0.000 0.941 249 K CB 0.004 32.591 32.500 0.145 0.000 0.719 249 K HN 0.124 nan 8.250 nan 0.000 0.440 250 I N 1.074 121.458 120.570 -0.310 0.000 2.179 250 I HA -0.273 3.900 4.170 0.005 0.000 0.242 250 I C 2.426 178.325 176.117 -0.364 0.000 1.088 250 I CA 1.150 62.062 61.300 -0.647 0.000 1.357 250 I CB -0.474 37.263 38.000 -0.439 0.000 1.051 250 I HN 0.004 nan 8.210 nan 0.000 0.409 251 V N -0.926 118.865 119.914 -0.205 0.000 2.295 251 V HA -0.258 3.865 4.120 0.005 0.000 0.246 251 V C 2.650 178.690 176.094 -0.089 0.000 1.049 251 V CA 2.021 64.231 62.300 -0.150 0.000 1.024 251 V CB -1.490 30.267 31.823 -0.110 0.000 0.648 251 V HN 0.568 nan 8.190 nan 0.000 0.447 252 S N 1.698 117.367 115.700 -0.052 0.000 2.389 252 S HA -0.122 4.351 4.470 0.005 0.000 0.231 252 S C 2.142 176.756 174.600 0.023 0.000 1.052 252 S CA 2.909 61.104 58.200 -0.008 0.000 1.053 252 S CB -1.351 61.855 63.200 0.011 0.000 0.886 252 S HN 2.261 nan 8.310 nan 0.000 0.456 253 G N 0.832 109.650 108.800 0.031 0.000 2.184 253 G HA2 -0.299 3.664 3.960 0.005 0.000 0.264 253 G HA3 -0.299 3.664 3.960 0.005 0.000 0.264 253 G C -0.001 175.034 174.900 0.225 0.000 0.975 253 G CA 0.486 45.666 45.100 0.133 0.000 0.642 253 G HN 0.716 nan 8.290 nan 0.000 0.536 254 K N 0.558 121.061 120.400 0.172 0.000 2.412 254 K HA 0.426 4.749 4.320 0.005 0.000 0.284 254 K C -0.002 176.651 176.600 0.089 0.000 1.046 254 K CA -0.019 56.331 56.287 0.105 0.000 0.999 254 K CB 1.531 34.061 32.500 0.050 0.000 0.941 254 K HN 0.115 nan 8.250 nan 0.000 0.474 255 V N 4.346 124.212 119.914 -0.081 0.000 2.487 255 V HA 0.313 4.436 4.120 0.005 0.000 0.298 255 V C 0.002 175.826 176.094 -0.450 0.000 1.028 255 V CA -0.997 61.073 62.300 -0.384 0.000 0.860 255 V CB 1.540 33.006 31.823 -0.595 0.000 0.991 255 V HN 0.683 nan 8.190 nan 0.000 0.427 256 R N 3.590 123.852 120.500 -0.398 0.000 2.221 256 R HA 0.525 4.868 4.340 0.005 0.000 0.327 256 R C -1.174 174.920 176.300 -0.344 0.000 1.033 256 R CA -0.261 55.669 56.100 -0.283 0.000 0.887 256 R CB 0.943 31.160 30.300 -0.138 0.000 1.057 256 R HN 0.531 nan 8.270 nan 0.000 0.455 257 F N 3.510 123.410 119.950 -0.083 0.000 2.384 257 F HA 0.328 4.858 4.527 0.006 0.000 0.338 257 F C -1.452 174.048 175.800 -0.500 0.000 1.103 257 F CA -2.395 55.402 58.000 -0.339 0.000 1.157 257 F CB 0.326 39.168 39.000 -0.264 0.000 1.167 257 F HN 0.283 nan 8.300 nan 0.000 0.529 258 P HA 0.115 nan 4.420 nan 0.000 0.274 258 P C 0.388 177.433 177.300 -0.425 0.000 1.231 258 P CA -0.212 62.544 63.100 -0.572 0.000 0.790 258 P CB 0.830 31.959 31.700 -0.952 0.000 0.951 259 S N 0.374 115.979 115.700 -0.158 0.000 2.469 259 S HA -0.213 4.260 4.470 0.005 0.000 0.238 259 S C 1.409 176.011 174.600 0.004 0.000 0.998 259 S CA 1.337 59.510 58.200 -0.045 0.000 0.957 259 S CB -1.315 61.895 63.200 0.018 0.000 0.764 259 S HN 0.698 nan 8.310 nan 0.000 0.514 260 H N -1.382 117.700 119.070 0.020 0.000 2.548 260 H HA 0.372 4.931 4.556 0.005 0.000 0.268 260 H C -0.097 175.351 175.328 0.201 0.000 0.975 260 H CA -0.484 55.616 56.048 0.086 0.000 1.195 260 H CB -0.477 29.332 29.762 0.079 0.000 1.397 260 H HN 0.246 nan 8.280 nan 0.000 0.572 261 F N 3.618 123.312 119.950 -0.426 0.000 2.571 261 F HA 0.053 4.583 4.527 0.005 0.000 0.384 261 F C 1.070 176.766 175.800 -0.174 0.000 1.058 261 F CA -0.623 57.184 58.000 -0.322 0.000 1.200 261 F CB 0.028 38.795 39.000 -0.387 0.000 1.077 261 F HN 0.333 nan 8.300 nan 0.000 0.558 262 S N 2.017 117.750 115.700 0.056 0.000 2.572 262 S HA -0.038 4.435 4.470 0.005 0.000 0.262 262 S C 1.453 176.036 174.600 -0.029 0.000 1.375 262 S CA -0.049 58.170 58.200 0.031 0.000 0.996 262 S CB 0.627 63.872 63.200 0.075 0.000 0.892 262 S HN 0.592 nan 8.310 nan 0.000 0.562 263 S N 0.825 116.520 115.700 -0.007 0.000 2.345 263 S HA -0.088 4.385 4.470 0.005 0.000 0.220 263 S C 1.479 176.063 174.600 -0.026 0.000 1.031 263 S CA 1.314 59.497 58.200 -0.029 0.000 0.996 263 S CB -0.812 62.388 63.200 0.001 0.000 0.882 263 S HN 0.811 nan 8.310 nan 0.000 0.445 264 D N 1.117 121.559 120.400 0.070 0.000 2.149 264 D HA -0.088 4.555 4.640 0.005 0.000 0.198 264 D C 1.825 178.114 176.300 -0.019 0.000 0.990 264 D CA 0.586 54.707 54.000 0.201 0.000 0.839 264 D CB -0.394 40.610 40.800 0.341 0.000 0.948 264 D HN 0.243 nan 8.370 nan 0.000 0.460 265 L N 1.060 122.132 121.223 -0.253 0.000 2.023 265 L HA -0.086 4.257 4.340 0.005 0.000 0.205 265 L C 1.979 178.420 176.870 -0.714 0.000 1.073 265 L CA 1.744 56.074 54.840 -0.850 0.000 0.745 265 L CB -0.331 41.224 42.059 -0.841 0.000 0.900 265 L HN -0.195 nan 8.230 nan 0.000 0.435 266 K N -0.576 119.465 120.400 -0.599 0.000 2.113 266 K HA -0.258 4.065 4.320 0.005 0.000 0.208 266 K C 1.842 178.088 176.600 -0.590 0.000 1.047 266 K CA 1.882 57.615 56.287 -0.922 0.000 0.928 266 K CB -0.270 31.737 32.500 -0.821 0.000 0.716 266 K HN 0.491 nan 8.250 nan 0.000 0.446 267 D N 0.584 120.793 120.400 -0.318 0.000 2.077 267 D HA -0.174 4.469 4.640 0.005 0.000 0.196 267 D C 1.859 178.037 176.300 -0.204 0.000 0.986 267 D CA 0.782 54.703 54.000 -0.132 0.000 0.829 267 D CB -0.020 40.825 40.800 0.076 0.000 0.983 267 D HN 0.006 nan 8.370 nan 0.000 0.453 268 L N 0.227 121.198 121.223 -0.419 0.000 2.051 268 L HA -0.153 4.190 4.340 0.005 0.000 0.214 268 L C 2.071 178.698 176.870 -0.405 0.000 1.076 268 L CA 1.666 56.098 54.840 -0.680 0.000 0.758 268 L CB -0.445 41.012 42.059 -1.003 0.000 0.890 268 L HN 0.235 nan 8.230 nan 0.000 0.433 269 L N -1.456 119.564 121.223 -0.339 0.000 2.240 269 L HA -0.088 4.255 4.340 0.005 0.000 0.211 269 L C 2.668 179.548 176.870 0.017 0.000 1.106 269 L CA 0.714 55.492 54.840 -0.104 0.000 0.793 269 L CB -0.396 41.750 42.059 0.145 0.000 0.927 269 L HN 0.195 nan 8.230 nan 0.000 0.446 270 R N 0.337 120.831 120.500 -0.010 0.000 2.092 270 R HA -0.099 4.244 4.340 0.005 0.000 0.231 270 R C 1.906 178.171 176.300 -0.058 0.000 1.119 270 R CA 1.522 57.661 56.100 0.066 0.000 0.970 270 R CB -0.267 30.062 30.300 0.050 0.000 0.864 270 R HN 0.472 nan 8.270 nan 0.000 0.440 271 N N -0.077 118.476 118.700 -0.245 0.000 2.396 271 N HA -0.072 4.671 4.740 0.005 0.000 0.180 271 N C 1.339 176.744 175.510 -0.176 0.000 1.028 271 N CA 0.584 53.373 53.050 -0.436 0.000 0.893 271 N CB 0.151 37.867 38.487 -1.285 0.000 0.967 271 N HN 0.147 nan 8.380 nan 0.000 0.440 272 L N 0.033 121.211 121.223 -0.075 0.000 2.354 272 L HA 0.123 4.466 4.340 0.005 0.000 0.212 272 L C 0.674 177.561 176.870 0.029 0.000 1.091 272 L CA 0.412 55.294 54.840 0.071 0.000 0.828 272 L CB 0.205 42.312 42.059 0.080 0.000 0.973 272 L HN 0.126 nan 8.230 nan 0.000 0.461 273 L N 0.426 121.583 121.223 -0.109 0.000 3.036 273 L HA 0.204 4.547 4.340 0.005 0.000 0.237 273 L C 0.032 176.980 176.870 0.131 0.000 1.319 273 L CA -0.282 54.330 54.840 -0.380 0.000 1.112 273 L CB -0.080 41.694 42.059 -0.475 0.000 1.480 273 L HN 0.072 nan 8.230 nan 0.000 0.506 274 Q N 0.407 120.390 119.800 0.306 0.000 2.337 274 Q HA 0.130 4.473 4.340 0.005 0.000 0.255 274 Q C 0.831 177.081 176.000 0.417 0.000 0.997 274 Q CA 0.100 56.086 55.803 0.304 0.000 0.925 274 Q CB 1.691 30.556 28.738 0.213 0.000 1.212 274 Q HN 0.168 nan 8.270 nan 0.000 0.436 275 V N 2.839 122.947 119.914 0.323 0.000 2.594 275 V HA -0.181 3.943 4.120 0.005 0.000 0.253 275 V C 0.551 176.678 176.094 0.055 0.000 1.069 275 V CA 1.738 64.123 62.300 0.143 0.000 1.082 275 V CB -0.312 31.554 31.823 0.072 0.000 0.680 275 V HN 0.725 nan 8.190 nan 0.000 0.469 276 D N 0.342 120.798 120.400 0.092 0.000 2.411 276 D HA 0.188 4.831 4.640 0.005 0.000 0.225 276 D C 1.162 177.517 176.300 0.091 0.000 1.156 276 D CA -0.313 53.727 54.000 0.066 0.000 0.874 276 D CB 0.634 41.473 40.800 0.064 0.000 1.034 276 D HN 0.304 nan 8.370 nan 0.000 0.502 277 L N 1.357 122.621 121.223 0.067 0.000 2.633 277 L HA 0.088 4.432 4.340 0.005 0.000 0.235 277 L C 1.214 178.137 176.870 0.087 0.000 1.163 277 L CA 0.730 55.623 54.840 0.089 0.000 0.859 277 L CB -0.502 41.591 42.059 0.056 0.000 0.973 277 L HN 0.188 nan 8.230 nan 0.000 0.451 278 T N -0.520 114.079 114.554 0.074 0.000 2.976 278 T HA 0.023 4.376 4.350 0.005 0.000 0.257 278 T C 1.696 176.448 174.700 0.088 0.000 1.051 278 T CA 1.157 63.296 62.100 0.066 0.000 1.141 278 T CB 0.047 68.946 68.868 0.052 0.000 0.881 278 T HN 0.399 nan 8.240 nan 0.000 0.461 279 K N 0.617 121.081 120.400 0.107 0.000 2.393 279 K HA 0.197 4.520 4.320 0.005 0.000 0.193 279 K C 0.937 177.651 176.600 0.189 0.000 1.026 279 K CA -0.184 56.182 56.287 0.132 0.000 1.064 279 K CB 0.385 32.952 32.500 0.111 0.000 0.833 279 K HN 0.068 nan 8.250 nan 0.000 0.521 280 R N 1.593 122.211 120.500 0.197 0.000 2.446 280 R HA -0.002 4.341 4.340 0.005 0.000 0.314 280 R C -0.651 175.833 176.300 0.308 0.000 1.003 280 R CA -0.227 56.026 56.100 0.255 0.000 1.018 280 R CB 0.061 30.525 30.300 0.273 0.000 0.945 280 R HN -0.167 nan 8.270 nan 0.000 0.419 281 F N 2.898 122.879 119.950 0.053 0.000 2.629 281 F HA 0.037 4.567 4.527 0.005 0.000 0.377 281 F C 1.745 177.426 175.800 -0.198 0.000 1.101 281 F CA 1.751 59.724 58.000 -0.044 0.000 1.301 281 F CB 0.791 39.783 39.000 -0.013 0.000 1.062 281 F HN 0.873 nan 8.300 nan 0.000 0.583 282 G N 3.124 111.724 108.800 -0.334 0.000 2.258 282 G HA2 -0.341 3.622 3.960 0.005 0.000 0.233 282 G HA3 -0.341 3.622 3.960 0.005 0.000 0.233 282 G C 0.897 175.628 174.900 -0.282 0.000 1.006 282 G CA 0.273 44.900 45.100 -0.788 0.000 0.620 282 G HN 0.684 nan 8.290 nan 0.000 0.511 283 N N 0.272 118.947 118.700 -0.042 0.000 2.275 283 N HA 0.409 5.152 4.740 0.005 0.000 0.236 283 N C 0.727 176.251 175.510 0.024 0.000 1.154 283 N CA -0.187 52.898 53.050 0.059 0.000 0.866 283 N CB 0.147 38.717 38.487 0.139 0.000 1.093 283 N HN 0.456 nan 8.380 nan 0.000 0.515 284 L N 0.225 121.429 121.223 -0.032 0.000 2.491 284 L HA 0.360 4.703 4.340 0.005 0.000 0.264 284 L C 1.520 178.357 176.870 -0.055 0.000 1.053 284 L CA -0.971 53.851 54.840 -0.030 0.000 0.858 284 L CB 0.417 42.450 42.059 -0.043 0.000 1.519 284 L HN -0.095 nan 8.230 nan 0.000 0.508 285 K N 0.213 120.582 120.400 -0.051 0.000 2.057 285 K HA -0.099 4.224 4.320 0.005 0.000 0.207 285 K C 1.141 177.698 176.600 -0.073 0.000 1.049 285 K CA 1.387 57.645 56.287 -0.049 0.000 0.931 285 K CB -0.449 32.031 32.500 -0.035 0.000 0.714 285 K HN 0.492 nan 8.250 nan 0.000 0.440 286 D N 0.488 120.824 120.400 -0.108 0.000 2.348 286 D HA 0.009 4.652 4.640 0.005 0.000 0.216 286 D C 1.345 177.549 176.300 -0.161 0.000 0.970 286 D CA 1.004 54.924 54.000 -0.133 0.000 0.889 286 D CB 0.109 40.814 40.800 -0.159 0.000 0.912 286 D HN 0.330 nan 8.370 nan 0.000 0.524 287 G N 1.126 109.826 108.800 -0.167 0.000 2.561 287 G HA2 -0.400 3.563 3.960 0.005 0.000 0.289 287 G HA3 -0.400 3.563 3.960 0.005 0.000 0.289 287 G C 1.070 175.788 174.900 -0.304 0.000 1.169 287 G CA 0.325 45.323 45.100 -0.170 0.000 0.980 287 G HN 0.273 nan 8.290 nan 0.000 0.550 288 V N 1.645 121.398 119.914 -0.268 0.000 2.626 288 V HA -0.103 4.020 4.120 0.005 0.000 0.252 288 V C 2.509 178.366 176.094 -0.396 0.000 1.067 288 V CA 3.052 65.118 62.300 -0.389 0.000 1.081 288 V CB -0.848 30.870 31.823 -0.176 0.000 0.686 288 V HN 0.635 nan 8.190 nan 0.000 0.468 289 N N 0.218 118.733 118.700 -0.309 0.000 2.289 289 N HA -0.161 4.582 4.740 0.005 0.000 0.184 289 N C 1.374 176.702 175.510 -0.304 0.000 1.016 289 N CA 1.495 54.374 53.050 -0.286 0.000 0.872 289 N CB -0.152 38.211 38.487 -0.207 0.000 0.973 289 N HN 0.553 nan 8.380 nan 0.000 0.433 290 D N 0.609 120.749 120.400 -0.434 0.000 2.144 290 D HA -0.111 4.532 4.640 0.005 0.000 0.199 290 D C 1.850 177.864 176.300 -0.477 0.000 0.984 290 D CA 0.911 54.506 54.000 -0.676 0.000 0.834 290 D CB -0.058 39.921 40.800 -1.369 0.000 0.955 290 D HN 0.382 nan 8.370 nan 0.000 0.465 291 I N 1.018 121.393 120.570 -0.325 0.000 2.277 291 I HA -0.179 3.994 4.170 0.005 0.000 0.243 291 I C 2.346 178.528 176.117 0.109 0.000 1.094 291 I CA 0.780 62.106 61.300 0.044 0.000 1.393 291 I CB -0.107 37.833 38.000 -0.100 0.000 1.078 291 I HN -0.141 nan 8.210 nan 0.000 0.417 292 K N 0.760 121.034 120.400 -0.212 0.000 2.103 292 K HA -0.159 4.164 4.320 0.005 0.000 0.207 292 K C 1.380 178.098 176.600 0.197 0.000 1.048 292 K CA 1.272 57.387 56.287 -0.286 0.000 0.930 292 K CB -0.337 31.624 32.500 -0.898 0.000 0.716 292 K HN 0.314 nan 8.250 nan 0.000 0.444 293 N N 0.266 119.043 118.700 0.129 0.000 2.336 293 N HA -0.073 4.670 4.740 0.005 0.000 0.189 293 N C 0.244 175.922 175.510 0.280 0.000 1.113 293 N CA 0.229 53.385 53.050 0.177 0.000 0.858 293 N CB -0.104 38.406 38.487 0.039 0.000 0.970 293 N HN 0.231 nan 8.380 nan 0.000 0.471 294 H N 2.208 121.483 119.070 0.343 0.000 2.928 294 H HA 0.008 4.568 4.556 0.005 0.000 0.338 294 H C 1.130 176.690 175.328 0.387 0.000 1.047 294 H CA 0.458 56.751 56.048 0.408 0.000 1.435 294 H CB 1.035 31.117 29.762 0.534 0.000 1.428 294 H HN -0.193 nan 8.280 nan 0.000 0.590 295 K N 3.612 124.098 120.400 0.144 0.000 2.144 295 K HA -0.249 4.074 4.320 0.005 0.000 0.209 295 K C 1.947 178.780 176.600 0.388 0.000 1.047 295 K CA 1.310 57.716 56.287 0.198 0.000 0.927 295 K CB -0.526 32.004 32.500 0.050 0.000 0.716 295 K HN 0.706 nan 8.250 nan 0.000 0.454 296 W N -0.034 121.531 121.300 0.442 0.000 2.387 296 W HA -0.150 4.514 4.660 0.005 0.000 0.272 296 W C 1.053 177.480 176.519 -0.153 0.000 1.224 296 W CA 1.116 58.459 57.345 -0.003 0.000 1.210 296 W CB -0.134 29.155 29.460 -0.286 0.000 1.125 296 W HN -0.035 nan 8.180 nan 0.000 0.572 297 F N -0.663 119.486 119.950 0.331 0.000 2.639 297 F HA 0.321 4.851 4.527 0.005 0.000 0.302 297 F C 1.993 177.846 175.800 0.088 0.000 1.097 297 F CA 0.338 58.431 58.000 0.154 0.000 1.294 297 F CB -0.898 38.352 39.000 0.416 0.000 1.027 297 F HN -0.110 nan 8.300 nan 0.000 0.550 298 A N 0.244 123.199 122.820 0.225 0.000 1.948 298 A HA -0.260 4.063 4.320 0.005 0.000 0.220 298 A C 2.278 179.897 177.584 0.057 0.000 1.177 298 A CA 2.532 54.654 52.037 0.142 0.000 0.636 298 A CB -1.243 17.811 19.000 0.089 0.000 0.815 298 A HN 0.381 nan 8.150 nan 0.000 0.449 299 T N -3.319 111.218 114.554 -0.028 0.000 3.129 299 T HA 0.132 4.485 4.350 0.005 0.000 0.251 299 T C 0.548 175.177 174.700 -0.118 0.000 1.117 299 T CA 0.735 62.788 62.100 -0.078 0.000 1.034 299 T CB -0.522 68.268 68.868 -0.130 0.000 0.968 299 T HN 0.230 nan 8.240 nan 0.000 0.526 300 T N 3.445 117.905 114.554 -0.156 0.000 2.761 300 T HA 0.204 4.557 4.350 0.005 0.000 0.296 300 T C -0.446 174.019 174.700 -0.391 0.000 0.934 300 T CA -0.499 61.392 62.100 -0.348 0.000 1.091 300 T CB 0.973 69.487 68.868 -0.590 0.000 0.896 300 T HN 0.198 nan 8.240 nan 0.000 0.515 301 D N 2.351 122.604 120.400 -0.245 0.000 2.411 301 D HA 0.099 4.742 4.640 0.005 0.000 0.225 301 D C 0.239 176.494 176.300 -0.076 0.000 1.156 301 D CA -0.548 53.400 54.000 -0.087 0.000 0.874 301 D CB 0.467 41.260 40.800 -0.011 0.000 1.034 301 D HN 0.613 nan 8.370 nan 0.000 0.502 302 W N 2.961 124.305 121.300 0.073 0.000 2.363 302 W HA -0.127 4.536 4.660 0.005 0.000 0.296 302 W C 1.980 178.572 176.519 0.121 0.000 1.212 302 W CA -0.107 57.286 57.345 0.080 0.000 1.260 302 W CB -0.156 29.329 29.460 0.041 0.000 1.131 302 W HN 0.447 nan 8.180 nan 0.000 0.530 303 I N 0.425 121.181 120.570 0.310 0.000 2.286 303 I HA -0.197 3.976 4.170 0.005 0.000 0.245 303 I C 2.551 178.802 176.117 0.223 0.000 1.104 303 I CA 1.736 63.179 61.300 0.238 0.000 1.397 303 I CB -1.405 36.685 38.000 0.150 0.000 1.072 303 I HN -0.040 nan 8.210 nan 0.000 0.417 304 A N 0.385 123.296 122.820 0.152 0.000 1.930 304 A HA -0.115 4.208 4.320 0.005 0.000 0.217 304 A C 2.379 180.048 177.584 0.142 0.000 1.175 304 A CA 1.325 53.430 52.037 0.114 0.000 0.627 304 A CB -0.808 18.237 19.000 0.074 0.000 0.815 304 A HN 0.361 nan 8.150 nan 0.000 0.443 305 I N -1.755 118.918 120.570 0.171 0.000 2.142 305 I HA -0.282 3.891 4.170 0.005 0.000 0.240 305 I C 2.504 178.801 176.117 0.301 0.000 1.078 305 I CA 2.021 63.461 61.300 0.234 0.000 1.343 305 I CB -0.570 37.491 38.000 0.101 0.000 1.046 305 I HN 0.574 nan 8.210 nan 0.000 0.405 306 Y N 2.182 122.617 120.300 0.225 0.000 2.114 306 Y HA -0.315 4.238 4.550 0.005 0.000 0.282 306 Y C 2.490 178.333 175.900 -0.096 0.000 1.165 306 Y CA 1.791 59.949 58.100 0.097 0.000 1.148 306 Y CB -0.470 37.995 38.460 0.009 0.000 0.972 306 Y HN 0.229 nan 8.280 nan 0.000 0.504 307 Q N 0.323 119.986 119.800 -0.229 0.000 2.515 307 Q HA -0.020 4.323 4.340 0.005 0.000 0.212 307 Q C 0.148 175.995 176.000 -0.256 0.000 0.970 307 Q CA 0.719 56.361 55.803 -0.269 0.000 0.941 307 Q CB -0.033 28.687 28.738 -0.030 0.000 0.998 307 Q HN 0.449 nan 8.270 nan 0.000 0.518 308 R N -0.242 120.138 120.500 -0.200 0.000 3.525 308 R HA -0.222 4.121 4.340 0.005 0.000 0.276 308 R C 0.410 176.690 176.300 -0.034 0.000 1.116 308 R CA 0.727 56.681 56.100 -0.243 0.000 0.745 308 R CB -1.378 28.484 30.300 -0.730 0.000 1.185 308 R HN 0.207 nan 8.270 nan 0.000 0.454 309 K N 0.043 120.476 120.400 0.055 0.000 2.400 309 K HA 0.089 4.412 4.320 0.005 0.000 0.194 309 K C 0.447 177.112 176.600 0.109 0.000 1.033 309 K CA 0.422 56.744 56.287 0.059 0.000 1.021 309 K CB 0.628 33.150 32.500 0.036 0.000 0.808 309 K HN -0.011 nan 8.250 nan 0.000 0.505 310 V N 2.856 122.900 119.914 0.216 0.000 2.555 310 V HA 0.005 4.128 4.120 0.005 0.000 0.286 310 V C 0.001 176.164 176.094 0.115 0.000 1.044 310 V CA -0.275 62.127 62.300 0.170 0.000 1.026 310 V CB 1.042 33.011 31.823 0.243 0.000 0.981 310 V HN 0.153 nan 8.190 nan 0.000 0.480 311 E N 3.646 123.806 120.200 -0.067 0.000 2.104 311 E HA 0.425 4.778 4.350 0.005 0.000 0.278 311 E C 0.414 176.775 176.600 -0.399 0.000 1.127 311 E CA 0.050 56.360 56.400 -0.150 0.000 0.897 311 E CB 0.459 30.069 29.700 -0.150 0.000 1.043 311 E HN 0.821 nan 8.360 nan 0.000 0.410 312 A N 5.907 128.465 122.820 -0.437 0.000 2.531 312 A HA 0.136 4.459 4.320 0.005 0.000 0.236 312 A C -0.916 176.214 177.584 -0.758 0.000 1.062 312 A CA -0.871 50.642 52.037 -0.872 0.000 0.760 312 A CB 0.058 18.727 19.000 -0.552 0.000 0.995 312 A HN 0.555 nan 8.150 nan 0.000 0.501 313 P HA -0.020 nan 4.420 nan 0.000 0.226 313 P C -0.214 176.768 177.300 -0.530 0.000 1.153 313 P CA 1.097 63.734 63.100 -0.772 0.000 0.777 313 P CB 0.011 31.062 31.700 -1.082 0.000 0.794 314 F N 0.487 120.086 119.950 -0.586 0.000 2.787 314 F HA 0.453 4.983 4.527 0.005 0.000 0.340 314 F C -1.594 174.045 175.800 -0.268 0.000 1.232 314 F CA -1.381 56.382 58.000 -0.394 0.000 1.051 314 F CB 0.751 39.514 39.000 -0.395 0.000 1.330 314 F HN -0.358 nan 8.300 nan 0.000 0.522 315 I N 8.621 128.621 120.570 -0.950 0.000 2.312 315 I HA 0.343 4.516 4.170 0.005 0.000 0.290 315 I C -1.867 173.560 176.117 -1.150 0.000 1.008 315 I CA -1.958 58.847 61.300 -0.825 0.000 1.226 315 I CB 1.447 39.202 38.000 -0.408 0.000 1.371 315 I HN 0.433 nan 8.210 nan 0.000 0.468 316 P HA 0.035 nan 4.420 nan 0.000 0.268 316 P C -1.188 175.527 177.300 -0.975 0.000 1.208 316 P CA -0.221 62.349 63.100 -0.883 0.000 0.777 316 P CB 0.607 32.060 31.700 -0.413 0.000 0.875 317 K N 1.587 121.593 120.400 -0.657 0.000 2.095 317 K HA 0.736 5.059 4.320 0.005 0.000 0.252 317 K C -0.514 175.628 176.600 -0.763 0.000 0.977 317 K CA -0.439 55.431 56.287 -0.695 0.000 0.900 317 K CB 0.561 32.910 32.500 -0.251 0.000 1.060 317 K HN 0.408 nan 8.250 nan 0.000 0.449 318 F N -2.150 117.818 119.950 0.031 0.000 2.669 318 F HA 0.343 4.873 4.527 0.005 0.000 0.315 318 F C -0.760 175.067 175.800 0.044 0.000 1.109 318 F CA -1.481 56.551 58.000 0.053 0.000 1.028 318 F CB 1.001 40.044 39.000 0.071 0.000 1.287 318 F HN 0.284 nan 8.300 nan 0.000 0.452 319 K N 2.743 123.298 120.400 0.258 0.000 2.751 319 K HA 0.373 4.696 4.320 0.005 0.000 0.252 319 K C 0.990 177.659 176.600 0.114 0.000 1.277 319 K CA 0.631 57.009 56.287 0.151 0.000 1.226 319 K CB -0.093 32.473 32.500 0.110 0.000 1.658 319 K HN 1.055 nan 8.250 nan 0.000 0.303 320 G N 3.379 112.250 108.800 0.118 0.000 2.529 320 G HA2 -0.283 3.680 3.960 0.005 0.000 0.491 320 G HA3 -0.283 3.680 3.960 0.005 0.000 0.491 320 G C -2.008 172.870 174.900 -0.037 0.000 1.387 320 G CA -0.621 44.498 45.100 0.031 0.000 0.928 320 G HN 0.395 nan 8.290 nan 0.000 0.515 321 P HA 0.177 nan 4.420 nan 0.000 0.255 321 P C 0.967 178.135 177.300 -0.220 0.000 1.151 321 P CA 2.096 65.133 63.100 -0.104 0.000 0.767 321 P CB -0.237 31.458 31.700 -0.008 0.000 0.736 322 G N 2.304 110.828 108.800 -0.460 0.000 2.205 322 G HA2 -0.267 3.696 3.960 0.005 0.000 0.261 322 G HA3 -0.267 3.696 3.960 0.005 0.000 0.261 322 G C 0.180 174.960 174.900 -0.201 0.000 0.980 322 G CA 0.247 44.980 45.100 -0.611 0.000 0.632 322 G HN 0.698 nan 8.290 nan 0.000 0.533 323 D N 0.909 121.294 120.400 -0.024 0.000 2.424 323 D HA 0.438 5.081 4.640 0.005 0.000 0.244 323 D C 1.436 177.868 176.300 0.220 0.000 1.134 323 D CA 1.020 55.081 54.000 0.101 0.000 0.881 323 D CB 0.860 41.759 40.800 0.165 0.000 1.191 323 D HN 0.469 nan 8.370 nan 0.000 0.445 324 T N -0.413 114.281 114.554 0.233 0.000 3.293 324 T HA 0.131 4.484 4.350 0.005 0.000 0.276 324 T C 1.181 176.129 174.700 0.414 0.000 1.003 324 T CA 0.165 62.492 62.100 0.380 0.000 0.916 324 T CB -0.601 68.393 68.868 0.211 0.000 1.134 324 T HN 0.240 nan 8.240 nan 0.000 0.530 325 S N 1.168 117.062 115.700 0.323 0.000 2.481 325 S HA 0.002 4.475 4.470 0.005 0.000 0.231 325 S C 1.315 176.035 174.600 0.200 0.000 0.996 325 S CA 0.384 58.724 58.200 0.233 0.000 0.942 325 S CB -0.721 62.589 63.200 0.183 0.000 0.768 325 S HN 0.670 nan 8.310 nan 0.000 0.520 326 N N 0.056 118.894 118.700 0.230 0.000 2.383 326 N HA 0.316 5.059 4.740 0.005 0.000 0.192 326 N C -1.122 174.203 175.510 -0.309 0.000 1.141 326 N CA -0.014 53.051 53.050 0.025 0.000 0.851 326 N CB 0.168 38.716 38.487 0.102 0.000 0.976 326 N HN 0.310 nan 8.380 nan 0.000 0.465 327 F N 0.011 120.072 119.950 0.185 0.000 2.576 327 F HA 0.318 4.848 4.527 0.005 0.000 0.313 327 F C 0.329 176.221 175.800 0.152 0.000 1.078 327 F CA -1.324 56.793 58.000 0.195 0.000 0.921 327 F CB 1.158 40.313 39.000 0.258 0.000 1.232 327 F HN -0.169 nan 8.300 nan 0.000 0.459 328 D N 0.978 121.541 120.400 0.272 0.000 2.352 328 D HA 0.101 4.745 4.640 0.005 0.000 0.238 328 D C -0.585 175.760 176.300 0.076 0.000 1.286 328 D CA 0.255 54.306 54.000 0.085 0.000 0.923 328 D CB 0.541 41.289 40.800 -0.087 0.000 1.146 328 D HN 0.354 nan 8.370 nan 0.000 0.471 329 D N -0.435 119.909 120.400 -0.093 0.000 2.181 329 D HA 0.367 5.010 4.640 0.005 0.000 0.248 329 D C -0.483 175.662 176.300 -0.260 0.000 1.020 329 D CA -0.125 53.857 54.000 -0.031 0.000 0.891 329 D CB 1.008 41.812 40.800 0.008 0.000 1.187 329 D HN 0.236 nan 8.370 nan 0.000 0.443 330 Y N -0.406 119.931 120.300 0.063 0.000 2.581 330 Y HA 0.130 4.683 4.550 0.005 0.000 0.345 330 Y C 0.450 176.372 175.900 0.037 0.000 1.036 330 Y CA -1.072 57.056 58.100 0.048 0.000 1.042 330 Y CB 1.265 39.751 38.460 0.044 0.000 1.289 330 Y HN 0.226 nan 8.280 nan 0.000 0.471 331 E N 2.715 123.023 120.200 0.179 0.000 2.292 331 E HA 0.004 4.357 4.350 0.005 0.000 0.265 331 E C -0.804 175.868 176.600 0.119 0.000 1.093 331 E CA -0.276 56.193 56.400 0.116 0.000 0.922 331 E CB 0.443 30.196 29.700 0.088 0.000 1.001 331 E HN 0.433 nan 8.360 nan 0.000 0.444 332 E N 4.112 124.369 120.200 0.095 0.000 2.417 332 E HA -0.019 4.334 4.350 0.005 0.000 0.261 332 E C -0.265 176.369 176.600 0.056 0.000 1.000 332 E CA 0.424 56.868 56.400 0.073 0.000 0.919 332 E CB 0.850 30.588 29.700 0.063 0.000 0.955 332 E HN 0.570 nan 8.360 nan 0.000 0.455 333 E N 2.206 122.435 120.200 0.048 0.000 2.221 333 E HA 0.130 4.483 4.350 0.005 0.000 0.268 333 E C -0.619 176.005 176.600 0.040 0.000 0.933 333 E CA -0.653 55.771 56.400 0.040 0.000 0.809 333 E CB 1.187 30.906 29.700 0.032 0.000 1.190 333 E HN 0.208 nan 8.360 nan 0.000 0.406 334 E N 2.969 123.192 120.200 0.038 0.000 2.259 334 E HA 0.149 4.502 4.350 0.005 0.000 0.281 334 E C -0.383 176.246 176.600 0.047 0.000 1.037 334 E CA -0.211 56.215 56.400 0.043 0.000 0.854 334 E CB 0.676 30.399 29.700 0.038 0.000 1.051 334 E HN 0.464 nan 8.360 nan 0.000 0.409 335 I N 4.752 125.361 120.570 0.064 0.000 2.372 335 I HA 0.061 4.234 4.170 0.005 0.000 0.298 335 I C 1.152 177.318 176.117 0.083 0.000 1.137 335 I CA 0.069 61.418 61.300 0.082 0.000 1.314 335 I CB 0.062 38.145 38.000 0.139 0.000 1.444 335 I HN 0.068 nan 8.210 nan 0.000 0.541 336 R N 6.191 126.727 120.500 0.060 0.000 2.441 336 R HA 0.496 4.839 4.340 0.005 0.000 0.284 336 R C -1.281 175.058 176.300 0.065 0.000 1.070 336 R CA -0.319 55.814 56.100 0.055 0.000 1.047 336 R CB 1.292 31.614 30.300 0.037 0.000 1.016 336 R HN 0.379 nan 8.270 nan 0.000 0.477 337 V N 3.371 123.327 119.914 0.070 0.000 2.380 337 V HA 0.147 4.270 4.120 0.005 0.000 0.286 337 V C 0.300 176.427 176.094 0.055 0.000 1.015 337 V CA -0.664 61.682 62.300 0.077 0.000 0.834 337 V CB 1.304 33.193 31.823 0.110 0.000 1.009 337 V HN 0.848 nan 8.190 nan 0.000 0.428 338 S N 2.413 118.139 115.700 0.043 0.000 2.572 338 S HA 0.157 4.630 4.470 0.005 0.000 0.267 338 S C 1.145 175.768 174.600 0.037 0.000 1.361 338 S CA -0.112 58.109 58.200 0.036 0.000 1.009 338 S CB 0.474 63.692 63.200 0.030 0.000 0.888 338 S HN 0.680 nan 8.310 nan 0.000 0.553 339 I N 2.269 122.857 120.570 0.030 0.000 3.111 339 I HA 0.124 4.297 4.170 0.005 0.000 0.272 339 I C -0.186 175.948 176.117 0.027 0.000 1.268 339 I CA 0.636 61.952 61.300 0.027 0.000 1.467 339 I CB -0.192 37.820 38.000 0.020 0.000 1.087 339 I HN 0.373 nan 8.210 nan 0.000 0.467 340 N N 1.647 120.365 118.700 0.029 0.000 2.399 340 N HA 0.130 4.873 4.740 0.005 0.000 0.280 340 N C -0.644 174.888 175.510 0.036 0.000 1.008 340 N CA -0.465 52.603 53.050 0.030 0.000 0.894 340 N CB 1.307 39.810 38.487 0.026 0.000 1.273 340 N HN 0.142 nan 8.380 nan 0.000 0.486 341 E N 2.089 122.314 120.200 0.041 0.000 2.585 341 E HA -0.083 4.270 4.350 0.005 0.000 0.252 341 E C -0.606 176.024 176.600 0.051 0.000 0.981 341 E CA 0.320 56.750 56.400 0.051 0.000 0.943 341 E CB 0.377 30.111 29.700 0.056 0.000 0.923 341 E HN 0.139 nan 8.360 nan 0.000 0.486 342 K N 4.046 124.479 120.400 0.054 0.000 2.206 342 K HA 0.226 4.549 4.320 0.005 0.000 0.264 342 K C -0.169 176.494 176.600 0.105 0.000 0.967 342 K CA -0.631 55.693 56.287 0.061 0.000 0.844 342 K CB 1.435 33.960 32.500 0.041 0.000 1.099 342 K HN 0.797 nan 8.250 nan 0.000 0.441 343 C N 2.139 121.509 119.300 0.116 0.000 4.165 343 C HA -0.146 4.317 4.460 0.005 0.000 0.299 343 C C 1.973 177.074 174.990 0.184 0.000 1.445 343 C CA 0.626 59.739 59.018 0.159 0.000 2.029 343 C CB -2.477 25.439 27.740 0.293 0.000 1.288 343 C HN 1.126 nan 8.230 nan 0.000 0.752 344 G N 0.282 109.156 108.800 0.124 0.000 2.469 344 G HA2 -0.276 3.687 3.960 0.005 0.000 0.219 344 G HA3 -0.276 3.687 3.960 0.005 0.000 0.219 344 G C 1.580 176.526 174.900 0.076 0.000 1.150 344 G CA 1.319 46.489 45.100 0.117 0.000 0.763 344 G HN 0.666 nan 8.290 nan 0.000 0.561 345 K N 0.595 121.007 120.400 0.020 0.000 2.025 345 K HA -0.094 4.229 4.320 0.005 0.000 0.207 345 K C 2.539 179.073 176.600 -0.110 0.000 1.049 345 K CA 1.590 57.861 56.287 -0.027 0.000 0.933 345 K CB -0.178 32.303 32.500 -0.031 0.000 0.714 345 K HN 0.286 nan 8.250 nan 0.000 0.438 346 E N -0.375 119.692 120.200 -0.222 0.000 2.209 346 E HA -0.152 4.201 4.350 0.005 0.000 0.196 346 E C 0.995 177.108 176.600 -0.812 0.000 0.993 346 E CA 1.219 57.306 56.400 -0.523 0.000 0.819 346 E CB -0.147 29.161 29.700 -0.652 0.000 0.745 346 E HN 0.299 nan 8.360 nan 0.000 0.477 347 F N -0.074 119.890 119.950 0.022 0.000 2.750 347 F HA 0.278 4.808 4.527 0.004 0.000 0.297 347 F C 1.430 177.290 175.800 0.100 0.000 1.138 347 F CA -0.342 57.691 58.000 0.057 0.000 1.346 347 F CB 0.104 39.109 39.000 0.009 0.000 0.965 347 F HN -0.142 nan 8.300 nan 0.000 0.514 348 S N 0.535 116.308 115.700 0.121 0.000 2.365 348 S HA -0.291 4.182 4.470 0.005 0.000 0.225 348 S C 1.898 176.574 174.600 0.127 0.000 1.039 348 S CA 1.965 60.232 58.200 0.111 0.000 1.033 348 S CB -0.494 62.731 63.200 0.043 0.000 0.887 348 S HN 0.722 nan 8.310 nan 0.000 0.447 349 E N 0.477 120.740 120.200 0.104 0.000 2.481 349 E HA 0.084 4.437 4.350 0.005 0.000 0.195 349 E C 0.664 177.323 176.600 0.098 0.000 1.047 349 E CA -0.267 56.172 56.400 0.065 0.000 0.867 349 E CB -0.271 29.426 29.700 -0.005 0.000 0.858 349 E HN 0.447 nan 8.360 nan 0.000 0.513 350 F N 0.000 120.007 119.950 0.096 0.000 2.286 350 F HA 0.000 4.531 4.527 0.006 0.000 0.279 350 F CA 0.000 58.061 58.000 0.101 0.000 1.383 350 F CB 0.000 39.092 39.000 0.153 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574