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 2f7e_1_E DATA FIRST_RESID 15 DATA SEQUENCE VKEFLAKAKE DFLKKWENPA QNTAHLDQFE RIKTLGTGSF GRVMLVKHME DATA SEQUENCE TGNHYAMKIL DKQKVVKLKQ IEHTLNEKRI LQAVNFPFLV KLEFSFKDNS DATA SEQUENCE NLYMVMEYVP GGEMFSHLRR IGRFSEPHAR FYAAQIVLTF EYLHSLDLIY DATA SEQUENCE RDLKPENLLI DQQGYIQVTD FGFAKRVKGR TWTLCGTPEY LAPEIILSKG DATA SEQUENCE YNKAVDWWAL GVLIYEMAAG YPPFFADQPI QIYEKIVSGK VRFPSHFSSD DATA SEQUENCE LKDLLRNLLQ VDLTKRFGNL KNGVNDIKNH KWFATTDWIA IYQRKVEAPF DATA SEQUENCE IPKFKGPGDT SNFDDYEEEE IRVSINEKCG KEFSEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 15 V HA 0.000 nan 4.120 nan 0.000 0.244 15 V C 0.000 176.161 176.094 0.111 0.000 1.182 15 V CA 0.000 62.346 62.300 0.077 0.000 1.235 15 V CB 0.000 31.845 31.823 0.037 0.000 1.184 16 K N 1.174 121.609 120.400 0.059 0.000 2.211 16 K HA -0.186 4.489 4.320 0.593 0.000 0.204 16 K C 1.753 178.381 176.600 0.046 0.000 1.047 16 K CA 2.142 58.453 56.287 0.039 0.000 0.935 16 K CB -0.066 32.444 32.500 0.017 0.000 0.728 16 K HN 0.699 nan 8.250 nan 0.000 0.452 17 E N -0.520 119.723 120.200 0.071 0.000 2.006 17 E HA -0.154 4.551 4.350 0.593 0.000 0.192 17 E C 1.702 178.363 176.600 0.101 0.000 0.993 17 E CA 1.352 57.797 56.400 0.075 0.000 0.808 17 E CB -0.588 29.163 29.700 0.084 0.000 0.764 17 E HN 0.278 nan 8.360 nan 0.000 0.449 18 F N 1.518 121.468 119.950 -0.001 0.000 2.091 18 F HA -0.221 4.656 4.527 0.584 0.000 0.299 18 F C 1.774 177.602 175.800 0.045 0.000 1.103 18 F CA 1.313 59.318 58.000 0.007 0.000 1.228 18 F CB -0.219 38.748 39.000 -0.054 0.000 0.984 18 F HN -0.042 nan 8.300 nan 0.000 0.477 19 L N 0.512 121.657 121.223 -0.130 0.000 2.012 19 L HA -0.204 4.492 4.340 0.593 0.000 0.210 19 L C 2.863 179.617 176.870 -0.193 0.000 1.073 19 L CA 1.924 56.631 54.840 -0.221 0.000 0.748 19 L CB -2.361 39.672 42.059 -0.044 0.000 0.891 19 L HN 0.351 nan 8.230 nan 0.000 0.431 20 A N 0.125 122.886 122.820 -0.098 0.000 1.892 20 A HA -0.259 4.417 4.320 0.593 0.000 0.218 20 A C 2.345 179.886 177.584 -0.072 0.000 1.188 20 A CA 2.039 54.036 52.037 -0.066 0.000 0.631 20 A CB -0.421 18.563 19.000 -0.025 0.000 0.822 20 A HN 0.431 nan 8.150 nan 0.000 0.447 21 K N -0.589 119.758 120.400 -0.088 0.000 2.167 21 K HA 0.119 4.794 4.320 0.593 0.000 0.203 21 K C 2.272 178.817 176.600 -0.092 0.000 1.052 21 K CA 0.812 57.061 56.287 -0.063 0.000 0.956 21 K CB -0.254 32.230 32.500 -0.026 0.000 0.735 21 K HN 0.435 nan 8.250 nan 0.000 0.451 22 A N 2.081 124.765 122.820 -0.227 0.000 1.902 22 A HA -0.215 4.461 4.320 0.593 0.000 0.217 22 A C 2.096 179.658 177.584 -0.036 0.000 1.181 22 A CA 1.725 53.663 52.037 -0.166 0.000 0.623 22 A CB -0.313 18.494 19.000 -0.322 0.000 0.818 22 A HN 0.160 nan 8.150 nan 0.000 0.443 23 K N 0.242 120.589 120.400 -0.087 0.000 2.057 23 K HA -0.158 4.518 4.320 0.593 0.000 0.207 23 K C 1.851 178.489 176.600 0.064 0.000 1.049 23 K CA 1.840 58.107 56.287 -0.034 0.000 0.931 23 K CB -0.217 32.239 32.500 -0.074 0.000 0.714 23 K HN 0.626 nan 8.250 nan 0.000 0.440 24 E N -0.057 120.162 120.200 0.032 0.000 2.110 24 E HA -0.204 4.502 4.350 0.593 0.000 0.193 24 E C 1.595 178.238 176.600 0.072 0.000 0.988 24 E CA 1.435 57.864 56.400 0.047 0.000 0.804 24 E CB -0.106 29.610 29.700 0.026 0.000 0.745 24 E HN 0.427 nan 8.360 nan 0.000 0.458 25 D N 0.044 120.495 120.400 0.086 0.000 2.123 25 D HA -0.148 4.847 4.640 0.593 0.000 0.200 25 D C 1.663 178.048 176.300 0.140 0.000 0.976 25 D CA 0.577 54.637 54.000 0.100 0.000 0.831 25 D CB -0.095 40.768 40.800 0.105 0.000 0.974 25 D HN 0.066 nan 8.370 nan 0.000 0.469 26 F N 0.466 120.441 119.950 0.041 0.000 2.095 26 F HA -0.156 4.726 4.527 0.592 0.000 0.298 26 F C 1.809 177.671 175.800 0.103 0.000 1.104 26 F CA 0.976 59.014 58.000 0.062 0.000 1.232 26 F CB -0.375 38.615 39.000 -0.016 0.000 0.987 26 F HN -0.016 nan 8.300 nan 0.000 0.475 27 L N 0.960 122.244 121.223 0.102 0.000 2.013 27 L HA -0.260 4.435 4.340 0.593 0.000 0.212 27 L C 2.423 179.303 176.870 0.017 0.000 1.073 27 L CA 1.761 56.629 54.840 0.046 0.000 0.753 27 L CB -1.254 40.867 42.059 0.103 0.000 0.890 27 L HN 0.081 nan 8.230 nan 0.000 0.432 28 K N -0.164 120.246 120.400 0.016 0.000 2.057 28 K HA -0.148 4.528 4.320 0.593 0.000 0.207 28 K C 2.008 178.590 176.600 -0.030 0.000 1.049 28 K CA 1.229 57.519 56.287 0.005 0.000 0.931 28 K CB -0.311 32.197 32.500 0.014 0.000 0.714 28 K HN 0.418 nan 8.250 nan 0.000 0.440 29 K N -0.275 120.088 120.400 -0.061 0.000 2.103 29 K HA -0.110 4.566 4.320 0.593 0.000 0.204 29 K C 1.965 178.482 176.600 -0.139 0.000 1.052 29 K CA 0.724 56.958 56.287 -0.089 0.000 0.945 29 K CB -0.187 32.272 32.500 -0.068 0.000 0.722 29 K HN 0.326 nan 8.250 nan 0.000 0.443 30 W N 2.791 123.809 121.300 -0.471 0.000 2.335 30 W HA -0.214 4.800 4.660 0.590 0.000 0.311 30 W C 1.065 177.444 176.519 -0.233 0.000 1.213 30 W CA 1.627 58.682 57.345 -0.485 0.000 1.274 30 W CB 0.032 29.031 29.460 -0.769 0.000 1.148 30 W HN 0.130 nan 8.180 nan 0.000 0.498 31 E N -0.566 119.574 120.200 -0.101 0.000 2.347 31 E HA -0.122 4.583 4.350 0.593 0.000 0.196 31 E C 0.532 177.041 176.600 -0.153 0.000 1.008 31 E CA 0.492 56.812 56.400 -0.133 0.000 0.852 31 E CB -0.205 29.499 29.700 0.007 0.000 0.783 31 E HN 0.263 nan 8.360 nan 0.000 0.505 32 N N 0.907 119.523 118.700 -0.139 0.000 2.711 32 N HA 0.117 5.213 4.740 0.593 0.000 0.263 32 N C -2.776 172.664 175.510 -0.116 0.000 1.667 32 N CA -1.359 51.625 53.050 -0.110 0.000 0.785 32 N CB 0.883 39.333 38.487 -0.062 0.000 1.231 32 N HN -0.101 nan 8.380 nan 0.000 0.503 33 P HA 0.052 nan 4.420 nan 0.000 0.265 33 P C -0.325 176.915 177.300 -0.100 0.000 1.193 33 P CA -0.025 62.985 63.100 -0.150 0.000 0.765 33 P CB 1.030 32.601 31.700 -0.214 0.000 0.823 34 A N 3.981 126.755 122.820 -0.076 0.000 2.386 34 A HA 0.259 4.935 4.320 0.593 0.000 0.248 34 A C 0.229 177.787 177.584 -0.043 0.000 1.082 34 A CA 0.066 52.080 52.037 -0.039 0.000 0.789 34 A CB 0.034 19.022 19.000 -0.019 0.000 1.025 34 A HN 0.640 nan 8.150 nan 0.000 0.490 35 Q N -0.155 119.647 119.800 0.003 0.000 2.416 35 Q HA 0.317 5.013 4.340 0.593 0.000 0.281 35 Q C -0.758 175.302 176.000 0.101 0.000 1.067 35 Q CA -0.996 54.826 55.803 0.032 0.000 0.809 35 Q CB 1.780 30.537 28.738 0.032 0.000 1.418 35 Q HN 0.920 nan 8.270 nan 0.000 0.411 36 N N 0.624 119.425 118.700 0.169 0.000 2.666 36 N HA -0.196 4.900 4.740 0.593 0.000 0.274 36 N C -0.003 175.620 175.510 0.188 0.000 1.043 36 N CA 1.172 54.354 53.050 0.221 0.000 0.782 36 N CB -0.424 38.163 38.487 0.166 0.000 0.912 36 N HN 0.701 nan 8.380 nan 0.000 0.556 37 T N -1.899 112.806 114.554 0.252 0.000 3.122 37 T HA 0.648 5.354 4.350 0.593 0.000 0.250 37 T C 0.590 175.409 174.700 0.199 0.000 1.067 37 T CA 0.317 62.564 62.100 0.244 0.000 0.966 37 T CB 0.399 69.458 68.868 0.318 0.000 1.002 37 T HN 0.639 nan 8.240 nan 0.000 0.542 38 A N 0.176 123.065 122.820 0.116 0.000 2.493 38 A HA 0.693 5.368 4.320 0.593 0.000 0.300 38 A C -1.754 175.441 177.584 -0.648 0.000 1.152 38 A CA -0.900 51.014 52.037 -0.206 0.000 0.643 38 A CB 0.979 19.880 19.000 -0.164 0.000 1.316 38 A HN 0.399 nan 8.150 nan 0.000 0.469 39 H N 0.034 118.535 119.070 -0.949 0.000 2.930 39 H HA 0.388 5.300 4.556 0.593 0.000 0.371 39 H C 0.256 175.076 175.328 -0.847 0.000 1.169 39 H CA -0.433 54.991 56.048 -1.040 0.000 1.157 39 H CB 1.976 31.451 29.762 -0.479 0.000 1.789 39 H HN 0.574 nan 8.280 nan 0.000 0.547 40 L N 2.176 122.987 121.223 -0.687 0.000 2.043 40 L HA -0.220 4.475 4.340 0.593 0.000 0.212 40 L C 1.236 178.196 176.870 0.149 0.000 1.075 40 L CA 2.630 57.418 54.840 -0.086 0.000 0.752 40 L CB -0.346 41.618 42.059 -0.159 0.000 0.891 40 L HN 0.721 nan 8.230 nan 0.000 0.432 41 D N -1.743 118.760 120.400 0.171 0.000 2.392 41 D HA -0.197 4.798 4.640 0.593 0.000 0.228 41 D C 1.543 177.786 176.300 -0.095 0.000 1.003 41 D CA 0.510 54.531 54.000 0.035 0.000 0.917 41 D CB -0.208 40.575 40.800 -0.028 0.000 0.890 41 D HN 0.464 nan 8.370 nan 0.000 0.532 42 Q N -0.937 118.743 119.800 -0.200 0.000 2.319 42 Q HA 0.203 4.899 4.340 0.593 0.000 0.202 42 Q C -0.586 175.048 176.000 -0.610 0.000 0.896 42 Q CA 0.010 55.524 55.803 -0.481 0.000 0.942 42 Q CB 0.331 28.675 28.738 -0.656 0.000 1.083 42 Q HN 0.274 nan 8.270 nan 0.000 0.510 43 F N 0.485 120.434 119.950 -0.000 0.000 2.546 43 F HA 0.324 5.206 4.527 0.593 0.000 0.320 43 F C 0.011 175.829 175.800 0.031 0.000 1.076 43 F CA -1.242 56.798 58.000 0.066 0.000 0.928 43 F CB 1.639 40.707 39.000 0.112 0.000 1.189 43 F HN -0.189 nan 8.300 nan 0.000 0.465 44 E N 2.852 123.184 120.200 0.220 0.000 2.113 44 E HA 0.232 4.938 4.350 0.593 0.000 0.273 44 E C -0.424 176.257 176.600 0.134 0.000 0.924 44 E CA -0.865 55.609 56.400 0.123 0.000 0.764 44 E CB 0.878 30.614 29.700 0.060 0.000 1.104 44 E HN 0.629 nan 8.360 nan 0.000 0.406 45 R N 5.847 126.414 120.500 0.112 0.000 2.351 45 R HA 0.095 4.791 4.340 0.593 0.000 0.318 45 R C 0.158 176.501 176.300 0.070 0.000 1.055 45 R CA 0.139 56.293 56.100 0.090 0.000 0.968 45 R CB 0.289 30.638 30.300 0.081 0.000 0.974 45 R HN 0.711 nan 8.270 nan 0.000 0.439 46 I N 2.903 123.510 120.570 0.061 0.000 2.900 46 I HA 0.150 4.676 4.170 0.593 0.000 0.251 46 I C 0.561 176.699 176.117 0.036 0.000 1.102 46 I CA 0.321 61.653 61.300 0.052 0.000 1.457 46 I CB 0.182 38.219 38.000 0.062 0.000 1.285 46 I HN 0.566 nan 8.210 nan 0.000 0.459 47 K N -0.046 120.364 120.400 0.015 0.000 2.610 47 K HA 0.259 4.935 4.320 0.593 0.000 0.278 47 K C -1.310 175.293 176.600 0.006 0.000 0.964 47 K CA -0.506 55.796 56.287 0.024 0.000 0.859 47 K CB 1.938 34.460 32.500 0.036 0.000 1.434 47 K HN -0.188 nan 8.250 nan 0.000 0.410 48 T N 3.761 118.338 114.554 0.039 0.000 2.761 48 T HA 0.264 4.969 4.350 0.593 0.000 0.296 48 T C 0.992 175.722 174.700 0.049 0.000 0.934 48 T CA -0.302 61.805 62.100 0.011 0.000 1.091 48 T CB 0.388 69.272 68.868 0.027 0.000 0.896 48 T HN 0.449 nan 8.240 nan 0.000 0.515 49 L N 2.197 123.374 121.223 -0.077 0.000 2.554 49 L HA 0.440 5.135 4.340 0.593 0.000 0.225 49 L C 1.268 178.058 176.870 -0.133 0.000 1.104 49 L CA -0.228 54.574 54.840 -0.063 0.000 0.866 49 L CB 0.092 41.945 42.059 -0.343 0.000 1.047 49 L HN 0.790 nan 8.230 nan 0.000 0.468 50 G N -0.446 108.035 108.800 -0.531 0.000 2.387 50 G HA2 0.456 4.771 3.960 0.593 0.000 0.294 50 G HA3 0.456 4.771 3.960 0.593 0.000 0.294 50 G C -1.233 173.262 174.900 -0.675 0.000 1.509 50 G CA -0.111 44.463 45.100 -0.877 0.000 0.806 50 G HN -0.122 nan 8.290 nan 0.000 0.546 51 T N -2.150 112.051 114.554 -0.589 0.000 2.883 51 T HA 0.908 5.614 4.350 0.593 0.000 0.301 51 T C 0.107 174.664 174.700 -0.237 0.000 1.158 51 T CA -0.076 61.827 62.100 -0.328 0.000 1.007 51 T CB 2.057 70.783 68.868 -0.237 0.000 1.186 51 T HN 1.955 nan 8.240 nan 0.000 0.499 52 G N -0.182 108.475 108.800 -0.238 0.000 2.725 52 G HA2 0.528 4.844 3.960 0.593 0.000 0.288 52 G HA3 0.528 4.844 3.960 0.593 0.000 0.288 52 G C 0.844 175.571 174.900 -0.288 0.000 1.399 52 G CA -0.165 44.760 45.100 -0.292 0.000 0.859 52 G HN 1.127 nan 8.290 nan 0.000 0.479 53 S N -0.575 114.930 115.700 -0.325 0.000 2.380 53 S HA -0.214 4.611 4.470 0.593 0.000 0.229 53 S C 1.440 176.000 174.600 -0.067 0.000 1.043 53 S CA 2.430 60.531 58.200 -0.164 0.000 1.038 53 S CB -0.533 62.627 63.200 -0.066 0.000 0.872 53 S HN 1.171 nan 8.310 nan 0.000 0.456 54 F N -0.373 119.560 119.950 -0.030 0.000 2.775 54 F HA 0.833 5.716 4.527 0.592 0.000 0.313 54 F C 0.560 176.308 175.800 -0.088 0.000 1.121 54 F CA -0.929 57.043 58.000 -0.047 0.000 1.206 54 F CB 0.252 39.234 39.000 -0.031 0.000 1.052 54 F HN 0.413 nan 8.300 nan 0.000 0.524 55 G N 0.941 109.666 108.800 -0.125 0.000 2.606 55 G HA2 0.672 4.988 3.960 0.593 0.000 0.300 55 G HA3 0.672 4.988 3.960 0.593 0.000 0.300 55 G C -1.834 172.971 174.900 -0.157 0.000 1.360 55 G CA -1.133 43.903 45.100 -0.107 0.000 0.783 55 G HN 0.415 nan 8.290 nan 0.000 0.484 56 R N -1.718 118.698 120.500 -0.141 0.000 2.764 56 R HA 0.776 5.472 4.340 0.593 0.000 0.270 56 R C -2.090 174.131 176.300 -0.133 0.000 1.014 56 R CA -0.822 55.185 56.100 -0.155 0.000 0.904 56 R CB 1.823 32.048 30.300 -0.125 0.000 1.236 56 R HN 0.498 nan 8.270 nan 0.000 0.466 57 V N 2.671 122.496 119.914 -0.148 0.000 2.487 57 V HA 0.495 4.971 4.120 0.593 0.000 0.298 57 V C -0.341 175.690 176.094 -0.105 0.000 1.028 57 V CA -0.633 61.603 62.300 -0.108 0.000 0.860 57 V CB 1.687 33.453 31.823 -0.096 0.000 0.991 57 V HN 0.687 nan 8.190 nan 0.000 0.427 58 M N 4.826 124.385 119.600 -0.069 0.000 2.602 58 M HA 0.548 5.384 4.480 0.593 0.000 0.312 58 M C -0.750 175.506 176.300 -0.073 0.000 1.181 58 M CA -0.680 54.583 55.300 -0.062 0.000 0.910 58 M CB 2.485 35.073 32.600 -0.020 0.000 1.723 58 M HN 0.405 nan 8.290 nan 0.000 0.459 59 L N 2.379 123.530 121.223 -0.120 0.000 2.380 59 L HA 0.580 5.276 4.340 0.593 0.000 0.273 59 L C -1.044 175.807 176.870 -0.032 0.000 1.138 59 L CA -0.241 54.479 54.840 -0.199 0.000 0.832 59 L CB 1.055 42.913 42.059 -0.335 0.000 1.124 59 L HN 0.624 nan 8.230 nan 0.000 0.454 60 V N 5.470 125.414 119.914 0.050 0.000 3.130 60 V HA 0.506 4.982 4.120 0.593 0.000 0.310 60 V C -1.164 175.037 176.094 0.179 0.000 1.158 60 V CA -0.818 61.572 62.300 0.152 0.000 1.029 60 V CB 2.575 34.508 31.823 0.184 0.000 1.057 60 V HN 0.856 nan 8.190 nan 0.000 0.436 61 K N 2.381 122.876 120.400 0.158 0.000 2.463 61 K HA 0.444 5.120 4.320 0.593 0.000 0.255 61 K C -1.314 175.391 176.600 0.175 0.000 0.942 61 K CA -0.691 55.572 56.287 -0.039 0.000 0.814 61 K CB 0.867 33.236 32.500 -0.219 0.000 1.122 61 K HN 0.923 nan 8.250 nan 0.000 0.425 62 H N 4.740 123.889 119.070 0.132 0.000 3.015 62 H HA 0.086 4.999 4.556 0.595 0.000 0.268 62 H C 0.895 176.177 175.328 -0.077 0.000 1.113 62 H CA 0.337 56.417 56.048 0.055 0.000 1.479 62 H CB 0.582 30.527 29.762 0.306 0.000 1.493 62 H HN 0.696 nan 8.280 nan 0.000 0.486 63 M N 2.684 122.076 119.600 -0.347 0.000 2.144 63 M HA -0.188 4.648 4.480 0.593 0.000 0.260 63 M C 1.928 178.038 176.300 -0.316 0.000 1.067 63 M CA 1.629 56.753 55.300 -0.292 0.000 1.095 63 M CB 0.065 32.506 32.600 -0.265 0.000 1.365 63 M HN 0.671 nan 8.290 nan 0.000 0.406 64 E N -0.830 119.053 120.200 -0.528 0.000 2.152 64 E HA -0.118 4.588 4.350 0.593 0.000 0.192 64 E C 1.877 178.396 176.600 -0.134 0.000 0.983 64 E CA 1.921 58.127 56.400 -0.323 0.000 0.818 64 E CB -0.959 28.525 29.700 -0.360 0.000 0.758 64 E HN 0.652 nan 8.360 nan 0.000 0.467 65 T N -3.543 110.979 114.554 -0.052 0.000 2.990 65 T HA 0.389 5.095 4.350 0.593 0.000 0.250 65 T C 1.560 176.290 174.700 0.050 0.000 1.041 65 T CA 0.520 62.676 62.100 0.095 0.000 1.010 65 T CB 0.419 69.465 68.868 0.296 0.000 1.003 65 T HN 0.305 nan 8.240 nan 0.000 0.499 66 G N 1.926 110.725 108.800 -0.002 0.000 2.153 66 G HA2 -0.240 4.076 3.960 0.593 0.000 0.252 66 G HA3 -0.240 4.076 3.960 0.593 0.000 0.252 66 G C -0.104 174.756 174.900 -0.067 0.000 0.994 66 G CA -0.058 45.018 45.100 -0.040 0.000 0.698 66 G HN 0.602 nan 8.290 nan 0.000 0.521 67 N N 0.308 118.990 118.700 -0.030 0.000 2.493 67 N HA 0.412 5.508 4.740 0.593 0.000 0.275 67 N C -0.145 175.156 175.510 -0.349 0.000 1.186 67 N CA -0.162 52.789 53.050 -0.164 0.000 0.978 67 N CB 0.490 38.831 38.487 -0.242 0.000 1.184 67 N HN 0.302 nan 8.380 nan 0.000 0.487 68 H N 0.933 119.851 119.070 -0.254 0.000 2.479 68 H HA 0.383 5.294 4.556 0.591 0.000 0.335 68 H C -0.633 174.491 175.328 -0.339 0.000 1.142 68 H CA 0.094 56.036 56.048 -0.178 0.000 1.234 68 H CB 1.028 30.730 29.762 -0.099 0.000 1.503 68 H HN 0.476 nan 8.280 nan 0.000 0.510 69 Y N -0.831 119.600 120.300 0.219 0.000 2.644 69 Y HA 0.460 5.361 4.550 0.586 0.000 0.338 69 Y C -0.386 175.571 175.900 0.094 0.000 1.119 69 Y CA -1.097 57.123 58.100 0.200 0.000 1.060 69 Y CB 1.482 40.064 38.460 0.202 0.000 1.294 69 Y HN 0.662 nan 8.280 nan 0.000 0.472 70 A N 2.161 125.161 122.820 0.300 0.000 2.277 70 A HA 0.598 5.273 4.320 0.593 0.000 0.318 70 A C -0.808 176.820 177.584 0.073 0.000 1.339 70 A CA -0.569 51.555 52.037 0.145 0.000 0.875 70 A CB 0.038 19.149 19.000 0.185 0.000 1.158 70 A HN 0.758 nan 8.150 nan 0.000 0.514 71 M N 3.524 123.127 119.600 0.005 0.000 2.108 71 M HA 0.318 5.153 4.480 0.593 0.000 0.354 71 M C -0.187 176.089 176.300 -0.041 0.000 1.229 71 M CA -0.202 55.064 55.300 -0.057 0.000 1.081 71 M CB 0.475 33.004 32.600 -0.119 0.000 1.606 71 M HN 0.604 nan 8.290 nan 0.000 0.467 72 K N 6.463 126.834 120.400 -0.047 0.000 2.253 72 K HA 0.464 5.140 4.320 0.593 0.000 0.277 72 K C -1.500 175.036 176.600 -0.107 0.000 1.053 72 K CA -0.374 55.877 56.287 -0.061 0.000 0.892 72 K CB 0.621 33.101 32.500 -0.034 0.000 1.102 72 K HN 0.759 nan 8.250 nan 0.000 0.469 73 I N 5.734 126.222 120.570 -0.136 0.000 2.339 73 I HA 0.205 4.730 4.170 0.593 0.000 0.290 73 I C -0.934 175.024 176.117 -0.266 0.000 0.994 73 I CA -1.053 60.080 61.300 -0.278 0.000 1.191 73 I CB 1.129 39.024 38.000 -0.174 0.000 1.343 73 I HN 0.372 nan 8.210 nan 0.000 0.458 74 L N 6.017 127.017 121.223 -0.372 0.000 2.322 74 L HA 0.364 5.060 4.340 0.593 0.000 0.281 74 L C 0.017 176.689 176.870 -0.330 0.000 1.014 74 L CA -0.302 54.399 54.840 -0.232 0.000 0.815 74 L CB 1.278 43.212 42.059 -0.207 0.000 1.247 74 L HN 0.451 nan 8.230 nan 0.000 0.421 75 D N 3.099 123.395 120.400 -0.174 0.000 2.365 75 D HA 0.078 5.074 4.640 0.593 0.000 0.237 75 D C 0.924 177.088 176.300 -0.226 0.000 1.190 75 D CA -0.009 53.881 54.000 -0.183 0.000 0.867 75 D CB 0.949 41.706 40.800 -0.071 0.000 1.050 75 D HN 0.452 nan 8.370 nan 0.000 0.491 76 K N 2.373 122.563 120.400 -0.349 0.000 2.074 76 K HA -0.230 4.446 4.320 0.593 0.000 0.209 76 K C 1.880 178.438 176.600 -0.069 0.000 1.048 76 K CA 1.493 57.547 56.287 -0.389 0.000 0.926 76 K CB 0.175 32.408 32.500 -0.444 0.000 0.713 76 K HN 0.569 nan 8.250 nan 0.000 0.444 77 Q N 0.513 120.286 119.800 -0.045 0.000 2.084 77 Q HA -0.164 4.532 4.340 0.593 0.000 0.202 77 Q C 1.980 177.981 176.000 0.002 0.000 0.978 77 Q CA 1.405 57.211 55.803 0.005 0.000 0.844 77 Q CB -0.061 28.676 28.738 -0.001 0.000 0.898 77 Q HN 0.277 nan 8.270 nan 0.000 0.426 78 K N 0.121 120.516 120.400 -0.010 0.000 2.097 78 K HA -0.082 4.593 4.320 0.593 0.000 0.205 78 K C 2.113 178.689 176.600 -0.040 0.000 1.050 78 K CA 1.028 57.328 56.287 0.022 0.000 0.938 78 K CB -0.026 32.526 32.500 0.086 0.000 0.718 78 K HN -0.001 nan 8.250 nan 0.000 0.442 79 V N 1.065 120.886 119.914 -0.155 0.000 2.332 79 V HA -0.235 4.241 4.120 0.593 0.000 0.248 79 V C 2.225 178.239 176.094 -0.134 0.000 1.055 79 V CA 1.528 63.610 62.300 -0.363 0.000 1.038 79 V CB -0.305 31.329 31.823 -0.314 0.000 0.651 79 V HN 0.094 nan 8.190 nan 0.000 0.450 80 V N -0.437 119.478 119.914 0.002 0.000 2.307 80 V HA -0.243 4.233 4.120 0.593 0.000 0.245 80 V C 2.422 178.505 176.094 -0.018 0.000 1.045 80 V CA 1.938 64.237 62.300 -0.001 0.000 1.024 80 V CB -0.655 31.185 31.823 0.028 0.000 0.651 80 V HN 0.522 nan 8.190 nan 0.000 0.449 81 K N -0.182 120.215 120.400 -0.003 0.000 2.103 81 K HA -0.105 4.571 4.320 0.593 0.000 0.207 81 K C 1.791 178.402 176.600 0.018 0.000 1.048 81 K CA 1.274 57.567 56.287 0.010 0.000 0.930 81 K CB -0.224 32.291 32.500 0.025 0.000 0.716 81 K HN 0.369 nan 8.250 nan 0.000 0.444 82 L N 0.754 121.987 121.223 0.016 0.000 2.612 82 L HA 0.051 4.747 4.340 0.593 0.000 0.230 82 L C -0.092 176.795 176.870 0.029 0.000 1.140 82 L CA 0.117 54.989 54.840 0.053 0.000 0.896 82 L CB -0.116 42.019 42.059 0.128 0.000 1.065 82 L HN 0.131 nan 8.230 nan 0.000 0.447 83 K N 0.405 120.795 120.400 -0.017 0.000 3.077 83 K HA -0.218 4.457 4.320 0.593 0.000 0.264 83 K C 0.167 176.741 176.600 -0.045 0.000 1.008 83 K CA 0.194 56.459 56.287 -0.036 0.000 0.740 83 K CB -0.959 31.528 32.500 -0.021 0.000 1.273 83 K HN 0.321 nan 8.250 nan 0.000 0.477 84 Q N -0.473 119.283 119.800 -0.072 0.000 2.175 84 Q HA 0.229 4.925 4.340 0.593 0.000 0.225 84 Q C 1.450 177.433 176.000 -0.028 0.000 0.837 84 Q CA -0.017 55.771 55.803 -0.025 0.000 1.032 84 Q CB 0.267 28.940 28.738 -0.107 0.000 1.137 84 Q HN 0.483 nan 8.270 nan 0.000 0.483 85 I N 0.360 120.894 120.570 -0.061 0.000 2.076 85 I HA -0.324 4.201 4.170 0.593 0.000 0.237 85 I C 2.299 178.423 176.117 0.012 0.000 1.059 85 I CA 1.522 62.791 61.300 -0.051 0.000 1.317 85 I CB -0.030 37.826 38.000 -0.239 0.000 1.037 85 I HN 0.188 nan 8.210 nan 0.000 0.398 86 E N 0.489 120.661 120.200 -0.047 0.000 2.110 86 E HA -0.237 4.469 4.350 0.593 0.000 0.193 86 E C 2.065 178.755 176.600 0.150 0.000 0.988 86 E CA 1.659 58.065 56.400 0.010 0.000 0.804 86 E CB -0.215 29.451 29.700 -0.056 0.000 0.745 86 E HN 0.531 nan 8.360 nan 0.000 0.458 87 H N -1.548 117.609 119.070 0.145 0.000 2.387 87 H HA -0.074 4.840 4.556 0.595 0.000 0.299 87 H C 1.812 177.271 175.328 0.219 0.000 1.090 87 H CA 1.441 57.615 56.048 0.211 0.000 1.332 87 H CB 0.160 30.085 29.762 0.271 0.000 1.386 87 H HN 0.149 nan 8.280 nan 0.000 0.516 88 T N 0.685 115.431 114.554 0.320 0.000 2.904 88 T HA -0.064 4.641 4.350 0.593 0.000 0.267 88 T C 2.081 177.003 174.700 0.370 0.000 1.059 88 T CA 0.642 62.928 62.100 0.311 0.000 1.137 88 T CB -0.052 68.957 68.868 0.236 0.000 0.879 88 T HN 0.226 nan 8.240 nan 0.000 0.467 89 L N 0.986 122.403 121.223 0.325 0.000 2.109 89 L HA -0.055 4.640 4.340 0.593 0.000 0.207 89 L C 2.539 179.532 176.870 0.206 0.000 1.086 89 L CA 0.771 55.775 54.840 0.273 0.000 0.760 89 L CB -0.577 41.592 42.059 0.183 0.000 0.910 89 L HN 0.188 nan 8.230 nan 0.000 0.437 90 N N 0.266 119.121 118.700 0.258 0.000 2.069 90 N HA -0.241 4.855 4.740 0.593 0.000 0.191 90 N C 1.731 177.434 175.510 0.322 0.000 1.031 90 N CA 1.422 54.657 53.050 0.308 0.000 0.852 90 N CB -0.183 38.518 38.487 0.356 0.000 1.018 90 N HN 0.401 nan 8.380 nan 0.000 0.423 91 E N 1.005 121.392 120.200 0.311 0.000 2.023 91 E HA -0.214 4.491 4.350 0.593 0.000 0.196 91 E C 1.913 178.638 176.600 0.209 0.000 1.003 91 E CA 1.215 57.802 56.400 0.312 0.000 0.809 91 E CB 0.030 29.907 29.700 0.294 0.000 0.755 91 E HN 0.090 nan 8.360 nan 0.000 0.449 92 K N 1.128 121.598 120.400 0.117 0.000 2.057 92 K HA -0.199 4.476 4.320 0.593 0.000 0.207 92 K C 2.271 178.820 176.600 -0.084 0.000 1.049 92 K CA 1.425 57.659 56.287 -0.089 0.000 0.931 92 K CB -0.315 31.878 32.500 -0.512 0.000 0.714 92 K HN 0.069 nan 8.250 nan 0.000 0.440 93 R N 0.437 120.916 120.500 -0.035 0.000 2.081 93 R HA -0.059 4.637 4.340 0.593 0.000 0.235 93 R C 2.503 178.902 176.300 0.165 0.000 1.131 93 R CA 1.502 57.576 56.100 -0.043 0.000 0.960 93 R CB -0.216 29.995 30.300 -0.147 0.000 0.856 93 R HN 0.218 nan 8.270 nan 0.000 0.436 94 I N 0.643 121.429 120.570 0.361 0.000 2.163 94 I HA -0.301 4.225 4.170 0.593 0.000 0.240 94 I C 2.264 178.571 176.117 0.317 0.000 1.081 94 I CA 1.134 62.750 61.300 0.526 0.000 1.353 94 I CB -0.230 38.118 38.000 0.579 0.000 1.054 94 I HN 0.241 nan 8.210 nan 0.000 0.407 95 L N 0.563 121.862 121.223 0.127 0.000 2.042 95 L HA -0.260 4.435 4.340 0.593 0.000 0.210 95 L C 2.635 179.500 176.870 -0.008 0.000 1.076 95 L CA 1.622 56.428 54.840 -0.056 0.000 0.749 95 L CB -0.645 41.341 42.059 -0.121 0.000 0.893 95 L HN 0.427 nan 8.230 nan 0.000 0.432 96 Q N -0.405 119.395 119.800 -0.001 0.000 2.436 96 Q HA -0.047 4.648 4.340 0.593 0.000 0.209 96 Q C 1.672 177.687 176.000 0.026 0.000 0.965 96 Q CA 1.382 57.173 55.803 -0.021 0.000 0.910 96 Q CB -0.228 28.469 28.738 -0.067 0.000 0.980 96 Q HN 0.360 nan 8.270 nan 0.000 0.491 97 A N 0.599 123.480 122.820 0.101 0.000 2.085 97 A HA 0.341 5.017 4.320 0.593 0.000 0.208 97 A C 0.936 178.731 177.584 0.351 0.000 1.191 97 A CA 0.284 52.394 52.037 0.121 0.000 0.799 97 A CB 0.032 18.963 19.000 -0.116 0.000 0.877 97 A HN 0.326 nan 8.150 nan 0.000 0.473 98 V N -1.351 118.808 119.914 0.409 0.000 3.170 98 V HA 0.565 5.041 4.120 0.593 0.000 0.309 98 V C -0.342 175.933 176.094 0.302 0.000 1.071 98 V CA -0.775 61.800 62.300 0.458 0.000 1.063 98 V CB 1.331 33.408 31.823 0.424 0.000 1.123 98 V HN 0.365 nan 8.190 nan 0.000 0.464 99 N N 1.064 119.974 118.700 0.351 0.000 2.752 99 N HA 0.386 5.482 4.740 0.593 0.000 0.268 99 N C -2.223 173.342 175.510 0.091 0.000 1.190 99 N CA -0.188 52.968 53.050 0.177 0.000 0.897 99 N CB 1.719 40.299 38.487 0.154 0.000 1.515 99 N HN 0.782 nan 8.380 nan 0.000 0.567 100 F N 4.385 124.195 119.950 -0.233 0.000 2.641 100 F HA 0.543 5.400 4.527 0.549 0.000 0.308 100 F C -1.677 173.922 175.800 -0.335 0.000 1.105 100 F CA -1.572 56.186 58.000 -0.404 0.000 0.964 100 F CB 1.958 40.542 39.000 -0.692 0.000 1.294 100 F HN 0.203 nan 8.300 nan 0.000 0.442 101 P HA -0.093 nan 4.420 nan 0.000 0.225 101 P C 0.407 177.366 177.300 -0.569 0.000 1.148 101 P CA 1.390 63.943 63.100 -0.911 0.000 0.779 101 P CB 0.027 30.882 31.700 -1.410 0.000 0.780 102 F N -0.568 119.370 119.950 -0.021 0.000 2.708 102 F HA 0.351 4.919 4.527 0.069 0.000 0.300 102 F C 0.886 176.780 175.800 0.155 0.000 1.118 102 F CA -0.819 57.248 58.000 0.111 0.000 1.307 102 F CB -0.240 38.873 39.000 0.190 0.000 0.986 102 F HN -0.239 nan 8.300 nan 0.000 0.522 103 L N 1.288 122.652 121.223 0.236 0.000 2.362 103 L HA 0.538 5.233 4.340 0.593 0.000 0.275 103 L C -0.147 176.778 176.870 0.092 0.000 0.998 103 L CA -1.417 53.536 54.840 0.188 0.000 0.820 103 L CB 2.185 44.350 42.059 0.176 0.000 1.270 103 L HN -0.158 nan 8.230 nan 0.000 0.415 104 V N 0.255 120.219 119.914 0.084 0.000 2.637 104 V HA 0.236 4.712 4.120 0.593 0.000 0.296 104 V C 0.251 176.345 176.094 0.000 0.000 1.046 104 V CA -0.640 61.694 62.300 0.056 0.000 1.066 104 V CB 0.369 32.242 31.823 0.083 0.000 0.968 104 V HN 0.697 nan 8.190 nan 0.000 0.483 105 K N 3.422 123.825 120.400 0.005 0.000 2.298 105 K HA 0.424 5.099 4.320 0.593 0.000 0.280 105 K C -0.534 176.039 176.600 -0.044 0.000 1.032 105 K CA -0.622 55.650 56.287 -0.026 0.000 0.958 105 K CB 1.310 33.797 32.500 -0.022 0.000 0.978 105 K HN 0.744 nan 8.250 nan 0.000 0.472 106 L N 4.253 125.427 121.223 -0.082 0.000 2.283 106 L HA 0.079 4.774 4.340 0.593 0.000 0.287 106 L C 0.897 177.658 176.870 -0.181 0.000 1.073 106 L CA 0.499 55.278 54.840 -0.102 0.000 0.822 106 L CB 0.546 42.549 42.059 -0.093 0.000 1.186 106 L HN 0.621 nan 8.230 nan 0.000 0.436 107 E N 4.286 124.312 120.200 -0.291 0.000 2.060 107 E HA 0.098 4.804 4.350 0.593 0.000 0.189 107 E C -0.430 175.624 176.600 -0.909 0.000 0.974 107 E CA 1.129 57.121 56.400 -0.680 0.000 0.808 107 E CB 0.121 29.245 29.700 -0.960 0.000 0.768 107 E HN 0.514 nan 8.360 nan 0.000 0.453 108 F N -0.690 119.195 119.950 -0.110 0.000 2.626 108 F HA 0.368 5.255 4.527 0.599 0.000 0.311 108 F C -0.168 175.649 175.800 0.029 0.000 1.088 108 F CA -1.107 56.899 58.000 0.011 0.000 0.949 108 F CB 1.925 40.995 39.000 0.117 0.000 1.322 108 F HN -0.284 nan 8.300 nan 0.000 0.461 109 S N 1.464 117.362 115.700 0.330 0.000 2.533 109 S HA 0.916 5.742 4.470 0.593 0.000 0.271 109 S C -1.381 173.437 174.600 0.363 0.000 1.143 109 S CA -0.637 57.666 58.200 0.172 0.000 0.891 109 S CB 1.897 65.095 63.200 -0.003 0.000 1.105 109 S HN 0.976 nan 8.310 nan 0.000 0.468 110 F N -0.690 119.461 119.950 0.335 0.000 2.926 110 F HA 0.844 5.727 4.527 0.593 0.000 0.321 110 F C -1.543 174.473 175.800 0.359 0.000 1.168 110 F CA -1.077 57.091 58.000 0.280 0.000 0.890 110 F CB 0.877 39.941 39.000 0.107 0.000 1.357 110 F HN 0.896 nan 8.300 nan 0.000 0.468 111 K N -0.190 120.487 120.400 0.463 0.000 2.555 111 K HA 0.725 5.401 4.320 0.593 0.000 0.279 111 K C -2.284 174.480 176.600 0.274 0.000 0.986 111 K CA -0.714 55.735 56.287 0.270 0.000 0.880 111 K CB 2.978 35.484 32.500 0.010 0.000 1.474 111 K HN 0.809 nan 8.250 nan 0.000 0.433 112 D N -0.623 119.908 120.400 0.219 0.000 2.846 112 D HA 0.176 5.171 4.640 0.593 0.000 0.273 112 D C 0.303 176.643 176.300 0.067 0.000 1.145 112 D CA -0.681 53.406 54.000 0.145 0.000 1.091 112 D CB 0.117 41.023 40.800 0.177 0.000 1.364 112 D HN 0.635 nan 8.370 nan 0.000 0.613 113 N N -0.824 117.912 118.700 0.060 0.000 2.094 113 N HA -0.145 4.950 4.740 0.593 0.000 0.191 113 N C 1.174 176.681 175.510 -0.005 0.000 1.023 113 N CA 1.563 54.633 53.050 0.032 0.000 0.857 113 N CB -0.055 38.455 38.487 0.038 0.000 1.013 113 N HN 0.236 nan 8.380 nan 0.000 0.426 114 S N -0.453 115.238 115.700 -0.014 0.000 2.499 114 S HA 0.159 4.985 4.470 0.593 0.000 0.225 114 S C 0.220 174.707 174.600 -0.190 0.000 1.050 114 S CA -0.046 58.111 58.200 -0.071 0.000 0.928 114 S CB 0.340 63.519 63.200 -0.035 0.000 0.803 114 S HN 0.279 nan 8.310 nan 0.000 0.506 115 N N 0.484 119.033 118.700 -0.252 0.000 2.509 115 N HA 0.524 5.620 4.740 0.593 0.000 0.280 115 N C -1.373 173.696 175.510 -0.734 0.000 1.306 115 N CA -0.523 52.195 53.050 -0.554 0.000 0.782 115 N CB 1.264 39.289 38.487 -0.770 0.000 1.493 115 N HN 0.046 nan 8.380 nan 0.000 0.498 116 L N 0.779 121.437 121.223 -0.941 0.000 2.331 116 L HA 0.538 5.233 4.340 0.593 0.000 0.275 116 L C -1.149 175.159 176.870 -0.937 0.000 1.022 116 L CA -0.757 53.484 54.840 -0.998 0.000 0.812 116 L CB 0.814 42.065 42.059 -1.347 0.000 1.257 116 L HN 0.444 nan 8.230 nan 0.000 0.435 117 Y N 1.845 121.853 120.300 -0.486 0.000 2.421 117 Y HA 0.561 5.466 4.550 0.591 0.000 0.339 117 Y C -0.305 175.386 175.900 -0.348 0.000 0.996 117 Y CA -0.619 57.150 58.100 -0.551 0.000 1.046 117 Y CB 2.203 39.937 38.460 -1.210 0.000 1.226 117 Y HN 0.396 nan 8.280 nan 0.000 0.445 118 M N 4.074 123.629 119.600 -0.074 0.000 2.093 118 M HA 0.435 5.270 4.480 0.593 0.000 0.297 118 M C -1.495 174.769 176.300 -0.061 0.000 0.938 118 M CA -0.735 54.553 55.300 -0.019 0.000 0.920 118 M CB 1.653 34.286 32.600 0.057 0.000 1.517 118 M HN 0.323 nan 8.290 nan 0.000 0.427 119 V N 4.709 124.580 119.914 -0.072 0.000 2.348 119 V HA 0.391 4.866 4.120 0.593 0.000 0.270 119 V C -0.052 176.008 176.094 -0.056 0.000 1.037 119 V CA -0.285 61.963 62.300 -0.086 0.000 0.872 119 V CB 1.025 32.772 31.823 -0.127 0.000 1.002 119 V HN 0.828 nan 8.190 nan 0.000 0.464 120 M N 2.940 122.558 119.600 0.031 0.000 2.706 120 M HA 0.439 5.275 4.480 0.593 0.000 0.304 120 M C 0.154 176.603 176.300 0.249 0.000 1.217 120 M CA -0.370 54.977 55.300 0.078 0.000 0.922 120 M CB 1.333 33.980 32.600 0.078 0.000 1.637 120 M HN 0.646 nan 8.290 nan 0.000 0.492 121 E N 0.366 120.709 120.200 0.238 0.000 2.384 121 E HA -0.009 4.697 4.350 0.593 0.000 0.266 121 E C -1.547 175.218 176.600 0.275 0.000 1.012 121 E CA -0.087 56.501 56.400 0.314 0.000 0.901 121 E CB 0.556 30.361 29.700 0.175 0.000 0.967 121 E HN 0.486 nan 8.360 nan 0.000 0.435 122 Y N 4.158 124.538 120.300 0.133 0.000 2.335 122 Y HA 0.278 5.192 4.550 0.606 0.000 0.331 122 Y C -0.870 175.065 175.900 0.058 0.000 1.094 122 Y CA -0.596 57.551 58.100 0.078 0.000 1.253 122 Y CB 0.827 39.323 38.460 0.059 0.000 1.203 122 Y HN 0.218 nan 8.280 nan 0.000 0.508 123 V N 9.906 129.537 119.914 -0.472 0.000 2.284 123 V HA 0.304 4.779 4.120 0.593 0.000 0.274 123 V C -1.533 174.195 176.094 -0.610 0.000 1.023 123 V CA -0.570 61.493 62.300 -0.396 0.000 0.808 123 V CB 0.348 32.130 31.823 -0.067 0.000 1.035 123 V HN 0.868 nan 8.190 nan 0.000 0.445 124 P HA -0.106 nan 4.420 nan 0.000 0.219 124 P C 1.673 178.944 177.300 -0.048 0.000 1.146 124 P CA 1.770 64.607 63.100 -0.438 0.000 0.808 124 P CB 0.066 31.557 31.700 -0.348 0.000 0.779 125 G N -1.055 107.675 108.800 -0.117 0.000 2.485 125 G HA2 0.256 4.572 3.960 0.593 0.000 0.221 125 G HA3 0.256 4.572 3.960 0.593 0.000 0.221 125 G C 1.058 175.973 174.900 0.024 0.000 1.115 125 G CA 1.122 46.212 45.100 -0.018 0.000 0.751 125 G HN 0.944 nan 8.290 nan 0.000 0.567 126 G N -0.813 107.867 108.800 -0.200 0.000 2.710 126 G HA2 -0.099 4.216 3.960 0.593 0.000 0.668 126 G HA3 -0.099 4.216 3.960 0.593 0.000 0.668 126 G C -0.488 174.303 174.900 -0.182 0.000 1.320 126 G CA -0.287 44.397 45.100 -0.693 0.000 0.860 126 G HN 0.531 nan 8.290 nan 0.000 0.538 127 E N -0.142 119.943 120.200 -0.193 0.000 2.366 127 E HA 0.377 5.082 4.350 0.593 0.000 0.266 127 E C 1.652 178.366 176.600 0.190 0.000 1.051 127 E CA -0.185 56.258 56.400 0.073 0.000 0.884 127 E CB 1.185 30.970 29.700 0.143 0.000 1.006 127 E HN 0.578 nan 8.360 nan 0.000 0.417 128 M N 3.058 122.776 119.600 0.197 0.000 2.213 128 M HA -0.150 4.686 4.480 0.593 0.000 0.263 128 M C 1.649 178.082 176.300 0.220 0.000 1.062 128 M CA 1.443 56.870 55.300 0.211 0.000 1.105 128 M CB -0.060 32.598 32.600 0.097 0.000 1.385 128 M HN 0.709 nan 8.290 nan 0.000 0.417 129 F N 0.889 120.875 119.950 0.059 0.000 2.043 129 F HA -0.256 4.623 4.527 0.586 0.000 0.297 129 F C 2.179 177.974 175.800 -0.010 0.000 1.121 129 F CA 2.382 60.397 58.000 0.024 0.000 1.199 129 F CB -0.804 38.209 39.000 0.023 0.000 0.968 129 F HN 0.173 nan 8.300 nan 0.000 0.478 130 S N -0.172 115.468 115.700 -0.099 0.000 2.353 130 S HA -0.254 4.572 4.470 0.593 0.000 0.222 130 S C 1.901 176.314 174.600 -0.312 0.000 1.035 130 S CA 1.529 59.557 58.200 -0.287 0.000 1.025 130 S CB -0.845 62.200 63.200 -0.258 0.000 0.902 130 S HN 0.551 nan 8.310 nan 0.000 0.440 131 H N 0.348 119.376 119.070 -0.071 0.000 2.389 131 H HA 0.039 4.950 4.556 0.591 0.000 0.299 131 H C 2.227 177.531 175.328 -0.040 0.000 1.081 131 H CA 1.185 57.197 56.048 -0.060 0.000 1.345 131 H CB -0.551 29.184 29.762 -0.045 0.000 1.393 131 H HN 0.224 nan 8.280 nan 0.000 0.520 132 L N 1.131 122.379 121.223 0.041 0.000 2.027 132 L HA -0.097 4.598 4.340 0.593 0.000 0.206 132 L C 2.454 179.136 176.870 -0.314 0.000 1.074 132 L CA 1.393 56.078 54.840 -0.258 0.000 0.745 132 L CB -0.294 41.533 42.059 -0.387 0.000 0.898 132 L HN -0.059 nan 8.230 nan 0.000 0.433 133 R N -0.274 119.989 120.500 -0.394 0.000 2.073 133 R HA -0.160 4.536 4.340 0.593 0.000 0.234 133 R C 2.402 178.560 176.300 -0.236 0.000 1.134 133 R CA 1.653 57.524 56.100 -0.381 0.000 0.952 133 R CB -0.821 29.112 30.300 -0.612 0.000 0.850 133 R HN 0.440 nan 8.270 nan 0.000 0.433 134 R N 0.696 121.075 120.500 -0.202 0.000 2.081 134 R HA -0.033 4.662 4.340 0.593 0.000 0.235 134 R C 2.272 178.525 176.300 -0.078 0.000 1.131 134 R CA 1.319 57.348 56.100 -0.119 0.000 0.960 134 R CB -0.170 30.072 30.300 -0.096 0.000 0.856 134 R HN 0.161 nan 8.270 nan 0.000 0.436 135 I N -0.693 119.839 120.570 -0.062 0.000 2.500 135 I HA -0.001 4.525 4.170 0.593 0.000 0.252 135 I C 1.773 177.856 176.117 -0.058 0.000 1.142 135 I CA 1.009 62.292 61.300 -0.029 0.000 1.451 135 I CB 0.015 38.045 38.000 0.049 0.000 1.093 135 I HN 0.631 nan 8.210 nan 0.000 0.430 136 G N 1.643 110.373 108.800 -0.118 0.000 4.024 136 G HA2 -0.230 4.085 3.960 0.593 0.000 0.206 136 G HA3 -0.230 4.085 3.960 0.593 0.000 0.206 136 G C 0.433 175.226 174.900 -0.178 0.000 1.608 136 G CA 0.052 45.083 45.100 -0.114 0.000 1.221 136 G HN 0.479 nan 8.290 nan 0.000 0.623 137 R N -0.695 119.703 120.500 -0.171 0.000 2.680 137 R HA 0.712 5.407 4.340 0.593 0.000 0.269 137 R C -1.437 174.794 176.300 -0.114 0.000 1.026 137 R CA -0.967 54.991 56.100 -0.237 0.000 0.889 137 R CB 0.863 31.101 30.300 -0.104 0.000 1.241 137 R HN 0.284 nan 8.270 nan 0.000 0.463 138 F N 1.002 120.879 119.950 -0.122 0.000 2.397 138 F HA 0.406 5.288 4.527 0.592 0.000 0.331 138 F C 1.026 176.777 175.800 -0.081 0.000 1.090 138 F CA -1.067 56.824 58.000 -0.182 0.000 1.065 138 F CB 1.723 40.494 39.000 -0.382 0.000 1.184 138 F HN 0.752 nan 8.300 nan 0.000 0.499 139 S N 0.460 116.264 115.700 0.173 0.000 2.598 139 S HA 0.058 4.884 4.470 0.593 0.000 0.256 139 S C 0.984 175.638 174.600 0.090 0.000 1.350 139 S CA -0.428 57.819 58.200 0.078 0.000 0.984 139 S CB 0.472 63.696 63.200 0.040 0.000 0.930 139 S HN 0.712 nan 8.310 nan 0.000 0.577 140 E N 0.912 121.139 120.200 0.045 0.000 2.150 140 E HA -0.039 4.666 4.350 0.593 0.000 0.193 140 E C -0.854 175.711 176.600 -0.058 0.000 0.985 140 E CA 0.944 57.390 56.400 0.077 0.000 0.814 140 E CB -0.931 28.833 29.700 0.107 0.000 0.752 140 E HN 0.583 nan 8.360 nan 0.000 0.466 141 P HA -0.113 nan 4.420 nan 0.000 0.220 141 P C 0.828 178.028 177.300 -0.168 0.000 1.152 141 P CA 1.048 64.009 63.100 -0.232 0.000 0.812 141 P CB 0.050 31.618 31.700 -0.219 0.000 0.792 142 H N -0.221 118.713 119.070 -0.226 0.000 2.293 142 H HA -0.085 4.822 4.556 0.585 0.000 0.300 142 H C 1.878 177.043 175.328 -0.270 0.000 1.082 142 H CA 1.322 57.167 56.048 -0.339 0.000 1.308 142 H CB -0.159 29.428 29.762 -0.291 0.000 1.375 142 H HN -0.023 nan 8.280 nan 0.000 0.495 143 A N 1.059 123.974 122.820 0.159 0.000 1.972 143 A HA -0.180 4.496 4.320 0.593 0.000 0.219 143 A C 2.346 180.103 177.584 0.289 0.000 1.169 143 A CA 1.488 53.706 52.037 0.301 0.000 0.635 143 A CB -0.610 18.592 19.000 0.338 0.000 0.810 143 A HN 0.538 nan 8.150 nan 0.000 0.446 144 R N -1.538 119.002 120.500 0.066 0.000 2.092 144 R HA -0.131 4.565 4.340 0.593 0.000 0.231 144 R C 1.911 178.201 176.300 -0.018 0.000 1.119 144 R CA 1.728 57.690 56.100 -0.230 0.000 0.970 144 R CB -0.462 29.236 30.300 -1.003 0.000 0.864 144 R HN 0.475 nan 8.270 nan 0.000 0.440 145 F N 0.543 120.345 119.950 -0.245 0.000 2.146 145 F HA -0.165 4.736 4.527 0.623 0.000 0.298 145 F C 1.214 176.911 175.800 -0.172 0.000 1.096 145 F CA 1.293 59.114 58.000 -0.299 0.000 1.275 145 F CB -0.198 38.499 39.000 -0.506 0.000 1.008 145 F HN -0.028 nan 8.300 nan 0.000 0.480 146 Y N 0.272 120.550 120.300 -0.036 0.000 2.243 146 Y HA 0.143 5.043 4.550 0.583 0.000 0.293 146 Y C 2.628 178.504 175.900 -0.041 0.000 1.124 146 Y CA 0.509 58.528 58.100 -0.135 0.000 1.159 146 Y CB -1.573 36.934 38.460 0.078 0.000 1.008 146 Y HN 0.131 nan 8.280 nan 0.000 0.527 147 A N 0.270 123.279 122.820 0.315 0.000 1.933 147 A HA -0.123 4.552 4.320 0.593 0.000 0.218 147 A C 2.486 180.304 177.584 0.391 0.000 1.175 147 A CA 1.881 54.155 52.037 0.394 0.000 0.628 147 A CB -1.153 18.205 19.000 0.596 0.000 0.814 147 A HN 0.377 nan 8.150 nan 0.000 0.444 148 A N -0.686 122.345 122.820 0.351 0.000 1.902 148 A HA -0.233 4.442 4.320 0.593 0.000 0.217 148 A C 2.106 179.819 177.584 0.215 0.000 1.181 148 A CA 1.716 53.915 52.037 0.270 0.000 0.623 148 A CB -0.577 18.355 19.000 -0.113 0.000 0.818 148 A HN 0.653 nan 8.150 nan 0.000 0.443 149 Q N -0.782 118.964 119.800 -0.091 0.000 2.170 149 Q HA -0.107 4.588 4.340 0.593 0.000 0.203 149 Q C 1.881 177.860 176.000 -0.034 0.000 0.976 149 Q CA 1.139 56.761 55.803 -0.301 0.000 0.858 149 Q CB -0.206 28.020 28.738 -0.852 0.000 0.907 149 Q HN 0.600 nan 8.270 nan 0.000 0.433 150 I N -0.169 120.371 120.570 -0.050 0.000 2.353 150 I HA -0.176 4.350 4.170 0.593 0.000 0.248 150 I C 2.202 178.191 176.117 -0.212 0.000 1.119 150 I CA 0.910 62.065 61.300 -0.241 0.000 1.417 150 I CB -0.963 36.869 38.000 -0.281 0.000 1.078 150 I HN 0.057 nan 8.210 nan 0.000 0.421 151 V N 1.164 121.160 119.914 0.137 0.000 2.343 151 V HA -0.240 4.235 4.120 0.593 0.000 0.247 151 V C 2.546 178.807 176.094 0.280 0.000 1.051 151 V CA 1.516 64.006 62.300 0.317 0.000 1.036 151 V CB -0.408 31.577 31.823 0.270 0.000 0.654 151 V HN 0.324 nan 8.190 nan 0.000 0.451 152 L N -0.754 120.667 121.223 0.328 0.000 2.156 152 L HA -0.099 4.596 4.340 0.593 0.000 0.208 152 L C 2.548 179.562 176.870 0.240 0.000 1.095 152 L CA 1.565 56.635 54.840 0.383 0.000 0.770 152 L CB -1.025 41.444 42.059 0.682 0.000 0.914 152 L HN 0.328 nan 8.230 nan 0.000 0.439 153 T N -0.116 114.577 114.554 0.233 0.000 2.777 153 T HA -0.110 4.596 4.350 0.593 0.000 0.266 153 T C 1.695 176.392 174.700 -0.004 0.000 1.040 153 T CA 1.196 63.302 62.100 0.010 0.000 1.141 153 T CB -0.201 68.735 68.868 0.113 0.000 0.868 153 T HN 0.060 nan 8.240 nan 0.000 0.444 154 F N 1.526 121.350 119.950 -0.210 0.000 2.206 154 F HA 0.104 5.000 4.527 0.615 0.000 0.298 154 F C 2.471 177.968 175.800 -0.506 0.000 1.090 154 F CA 0.195 57.834 58.000 -0.601 0.000 1.323 154 F CB -0.941 37.473 39.000 -0.978 0.000 1.028 154 F HN 0.282 nan 8.300 nan 0.000 0.492 155 E N -0.608 119.663 120.200 0.118 0.000 2.077 155 E HA -0.298 4.408 4.350 0.593 0.000 0.193 155 E C 2.287 178.887 176.600 -0.001 0.000 0.989 155 E CA 1.353 57.835 56.400 0.136 0.000 0.800 155 E CB -0.497 29.292 29.700 0.148 0.000 0.746 155 E HN 0.408 nan 8.360 nan 0.000 0.452 156 Y N 1.290 121.457 120.300 -0.222 0.000 2.089 156 Y HA -0.229 4.693 4.550 0.620 0.000 0.282 156 Y C 2.018 177.745 175.900 -0.288 0.000 1.139 156 Y CA 1.952 59.842 58.100 -0.349 0.000 1.123 156 Y CB -0.530 37.393 38.460 -0.895 0.000 0.980 156 Y HN 0.015 nan 8.280 nan 0.000 0.493 157 L N -0.612 120.411 121.223 -0.333 0.000 1.971 157 L HA -0.328 4.368 4.340 0.593 0.000 0.215 157 L C 2.608 179.311 176.870 -0.278 0.000 1.072 157 L CA 1.792 56.422 54.840 -0.349 0.000 0.758 157 L CB -1.028 40.959 42.059 -0.119 0.000 0.889 157 L HN 0.346 nan 8.230 nan 0.000 0.433 158 H N -0.447 118.490 119.070 -0.222 0.000 2.422 158 H HA -0.136 4.782 4.556 0.603 0.000 0.298 158 H C 2.597 177.798 175.328 -0.211 0.000 1.098 158 H CA 1.428 57.362 56.048 -0.189 0.000 1.315 158 H CB -0.672 29.044 29.762 -0.077 0.000 1.382 158 H HN 0.439 nan 8.280 nan 0.000 0.523 159 S N 0.322 115.944 115.700 -0.130 0.000 2.399 159 S HA -0.103 4.722 4.470 0.593 0.000 0.231 159 S C 1.690 176.112 174.600 -0.297 0.000 1.022 159 S CA 0.837 58.926 58.200 -0.185 0.000 0.983 159 S CB -0.324 62.751 63.200 -0.207 0.000 0.803 159 S HN 0.141 nan 8.310 nan 0.000 0.480 160 L N 1.901 122.842 121.223 -0.471 0.000 2.629 160 L HA 0.330 5.025 4.340 0.593 0.000 0.230 160 L C 0.117 176.689 176.870 -0.496 0.000 1.151 160 L CA 0.389 54.848 54.840 -0.635 0.000 0.924 160 L CB -0.817 40.544 42.059 -1.164 0.000 1.137 160 L HN 0.210 nan 8.230 nan 0.000 0.457 161 D N -1.031 119.186 120.400 -0.305 0.000 3.041 161 D HA -0.179 4.817 4.640 0.593 0.000 0.220 161 D C -0.130 176.040 176.300 -0.218 0.000 1.157 161 D CA 0.517 54.379 54.000 -0.229 0.000 0.876 161 D CB -0.696 39.974 40.800 -0.216 0.000 1.107 161 D HN 0.060 nan 8.370 nan 0.000 0.422 162 L N 0.828 121.924 121.223 -0.210 0.000 2.309 162 L HA 0.537 5.233 4.340 0.593 0.000 0.282 162 L C 0.682 177.536 176.870 -0.028 0.000 1.036 162 L CA -0.591 54.177 54.840 -0.121 0.000 0.806 162 L CB 1.487 43.470 42.059 -0.127 0.000 1.220 162 L HN -0.025 nan 8.230 nan 0.000 0.429 163 I N 2.534 123.082 120.570 -0.036 0.000 2.404 163 I HA 0.170 4.695 4.170 0.593 0.000 0.293 163 I C 0.172 176.280 176.117 -0.015 0.000 0.992 163 I CA -0.658 60.608 61.300 -0.056 0.000 1.149 163 I CB 1.805 39.750 38.000 -0.092 0.000 1.315 163 I HN 0.561 nan 8.210 nan 0.000 0.446 164 Y N 6.201 126.376 120.300 -0.208 0.000 2.177 164 Y HA 0.068 4.995 4.550 0.629 0.000 0.291 164 Y C 1.359 177.181 175.900 -0.129 0.000 1.117 164 Y CA 0.909 58.857 58.100 -0.254 0.000 1.114 164 Y CB 0.241 38.551 38.460 -0.250 0.000 1.017 164 Y HN 0.541 nan 8.280 nan 0.000 0.505 165 R N 0.244 120.561 120.500 -0.305 0.000 3.878 165 R HA -0.226 4.470 4.340 0.593 0.000 0.330 165 R C -0.781 175.346 176.300 -0.289 0.000 1.186 165 R CA 1.049 56.995 56.100 -0.257 0.000 0.885 165 R CB -2.329 27.890 30.300 -0.136 0.000 1.377 165 R HN 0.437 nan 8.270 nan 0.000 0.523 166 D N 0.050 120.074 120.400 -0.627 0.000 3.279 166 D HA 0.132 5.128 4.640 0.593 0.000 0.336 166 D C -0.958 175.242 176.300 -0.167 0.000 1.512 166 D CA -0.428 53.365 54.000 -0.345 0.000 0.754 166 D CB 0.350 40.980 40.800 -0.283 0.000 1.278 166 D HN 0.089 nan 8.370 nan 0.000 0.553 167 L N 2.160 123.463 121.223 0.133 0.000 2.410 167 L HA 0.431 5.127 4.340 0.593 0.000 0.273 167 L C -0.216 176.577 176.870 -0.128 0.000 1.152 167 L CA 0.800 55.853 54.840 0.354 0.000 0.855 167 L CB -0.015 42.376 42.059 0.553 0.000 1.129 167 L HN 0.255 nan 8.230 nan 0.000 0.463 168 K N 2.546 122.847 120.400 -0.166 0.000 2.703 168 K HA 0.322 4.997 4.320 0.593 0.000 0.285 168 K C -2.877 173.672 176.600 -0.085 0.000 1.014 168 K CA -1.237 54.761 56.287 -0.481 0.000 0.858 168 K CB 0.419 32.535 32.500 -0.641 0.000 1.467 168 K HN 0.076 nan 8.250 nan 0.000 0.383 169 P HA -0.162 nan 4.420 nan 0.000 0.219 169 P C 0.220 177.616 177.300 0.160 0.000 1.146 169 P CA 1.373 64.566 63.100 0.155 0.000 0.808 169 P CB 0.157 32.015 31.700 0.263 0.000 0.779 170 E N -1.264 118.973 120.200 0.062 0.000 2.338 170 E HA -0.082 4.623 4.350 0.593 0.000 0.197 170 E C 0.881 177.505 176.600 0.040 0.000 1.007 170 E CA 0.735 57.123 56.400 -0.018 0.000 0.849 170 E CB -0.557 29.024 29.700 -0.198 0.000 0.774 170 E HN 0.228 nan 8.360 nan 0.000 0.506 171 N N -0.093 118.644 118.700 0.061 0.000 2.238 171 N HA 0.173 5.269 4.740 0.593 0.000 0.222 171 N C -0.924 174.673 175.510 0.144 0.000 1.133 171 N CA 0.130 53.252 53.050 0.120 0.000 0.854 171 N CB 0.595 39.180 38.487 0.163 0.000 1.041 171 N HN 0.063 nan 8.380 nan 0.000 0.510 172 L N 0.894 122.188 121.223 0.118 0.000 2.376 172 L HA 0.516 5.211 4.340 0.593 0.000 0.275 172 L C -0.479 176.445 176.870 0.091 0.000 0.987 172 L CA -0.538 54.356 54.840 0.090 0.000 0.828 172 L CB 2.096 44.181 42.059 0.045 0.000 1.249 172 L HN -0.242 nan 8.230 nan 0.000 0.409 173 L N 3.703 124.982 121.223 0.094 0.000 2.334 173 L HA 0.584 5.279 4.340 0.593 0.000 0.270 173 L C -0.498 176.406 176.870 0.056 0.000 1.018 173 L CA -0.956 53.943 54.840 0.099 0.000 0.811 173 L CB 2.239 44.380 42.059 0.137 0.000 1.271 173 L HN 0.400 nan 8.230 nan 0.000 0.443 174 I N 1.330 121.935 120.570 0.058 0.000 2.354 174 I HA 0.192 4.717 4.170 0.593 0.000 0.286 174 I C -0.333 175.795 176.117 0.018 0.000 1.007 174 I CA -0.653 60.672 61.300 0.040 0.000 1.167 174 I CB 0.930 38.957 38.000 0.046 0.000 1.320 174 I HN 0.582 nan 8.210 nan 0.000 0.458 175 D N 4.723 125.148 120.400 0.042 0.000 2.414 175 D HA -0.015 4.981 4.640 0.593 0.000 0.259 175 D C 0.856 177.126 176.300 -0.050 0.000 1.269 175 D CA -0.277 53.717 54.000 -0.010 0.000 1.028 175 D CB 0.694 41.515 40.800 0.035 0.000 1.093 175 D HN 0.529 nan 8.370 nan 0.000 0.545 176 Q N -1.446 118.298 119.800 -0.095 0.000 2.291 176 Q HA -0.176 4.520 4.340 0.593 0.000 0.206 176 Q C 1.595 177.582 176.000 -0.021 0.000 0.976 176 Q CA 1.267 57.010 55.803 -0.100 0.000 0.875 176 Q CB 0.017 28.677 28.738 -0.129 0.000 0.927 176 Q HN 0.505 nan 8.270 nan 0.000 0.450 177 Q N -1.712 118.121 119.800 0.057 0.000 2.360 177 Q HA 0.125 4.820 4.340 0.593 0.000 0.202 177 Q C 0.669 176.782 176.000 0.188 0.000 0.915 177 Q CA 0.398 56.289 55.803 0.146 0.000 0.943 177 Q CB 0.869 29.750 28.738 0.239 0.000 1.064 177 Q HN 0.566 nan 8.270 nan 0.000 0.511 178 G N 0.227 109.082 108.800 0.091 0.000 2.176 178 G HA2 -0.296 4.020 3.960 0.593 0.000 0.253 178 G HA3 -0.296 4.020 3.960 0.593 0.000 0.253 178 G C -0.272 174.751 174.900 0.205 0.000 0.979 178 G CA -0.093 45.037 45.100 0.049 0.000 0.641 178 G HN 0.290 nan 8.290 nan 0.000 0.530 179 Y N 0.153 120.587 120.300 0.223 0.000 2.374 179 Y HA 0.643 5.509 4.550 0.527 0.000 0.322 179 Y C 1.238 177.197 175.900 0.098 0.000 1.275 179 Y CA -1.124 57.092 58.100 0.194 0.000 1.307 179 Y CB 0.595 39.145 38.460 0.150 0.000 1.282 179 Y HN 0.022 nan 8.280 nan 0.000 0.509 180 I N 2.130 122.774 120.570 0.123 0.000 2.581 180 I HA 0.161 4.687 4.170 0.593 0.000 0.288 180 I C -0.374 175.842 176.117 0.166 0.000 1.047 180 I CA -0.728 60.599 61.300 0.044 0.000 1.374 180 I CB 0.918 38.870 38.000 -0.080 0.000 1.423 180 I HN 0.477 nan 8.210 nan 0.000 0.549 181 Q N 4.546 124.429 119.800 0.137 0.000 2.290 181 Q HA 0.397 5.092 4.340 0.593 0.000 0.269 181 Q C -0.897 175.194 176.000 0.152 0.000 1.016 181 Q CA -0.645 55.260 55.803 0.169 0.000 0.754 181 Q CB 2.648 31.465 28.738 0.132 0.000 1.247 181 Q HN 0.320 nan 8.270 nan 0.000 0.451 182 V N 2.717 122.736 119.914 0.176 0.000 2.649 182 V HA 0.483 4.958 4.120 0.593 0.000 0.292 182 V C 0.740 176.983 176.094 0.249 0.000 1.055 182 V CA 0.059 62.459 62.300 0.168 0.000 1.023 182 V CB 1.246 33.126 31.823 0.095 0.000 0.992 182 V HN 0.937 nan 8.190 nan 0.000 0.480 183 T N -0.035 114.687 114.554 0.280 0.000 2.888 183 T HA 0.589 5.295 4.350 0.593 0.000 0.288 183 T C -0.572 174.382 174.700 0.423 0.000 1.063 183 T CA -0.574 61.712 62.100 0.309 0.000 1.010 183 T CB 1.712 70.705 68.868 0.208 0.000 1.214 183 T HN 0.669 nan 8.240 nan 0.000 0.533 184 D N -0.198 120.422 120.400 0.366 0.000 4.161 184 D HA -0.151 4.844 4.640 0.593 0.000 0.246 184 D C -0.966 175.594 176.300 0.434 0.000 1.064 184 D CA 0.181 54.354 54.000 0.288 0.000 1.187 184 D CB -1.129 39.736 40.800 0.108 0.000 0.871 184 D HN 0.530 nan 8.370 nan 0.000 0.413 185 F N 0.804 120.849 119.950 0.159 0.000 2.730 185 F HA 0.379 5.246 4.527 0.567 0.000 0.295 185 F C 2.146 177.988 175.800 0.071 0.000 1.143 185 F CA 0.195 58.315 58.000 0.200 0.000 1.367 185 F CB 0.505 39.648 39.000 0.238 0.000 0.970 185 F HN 0.369 nan 8.300 nan 0.000 0.514 186 G N -0.567 108.243 108.800 0.017 0.000 2.470 186 G HA2 -0.242 4.074 3.960 0.593 0.000 0.220 186 G HA3 -0.242 4.074 3.960 0.593 0.000 0.220 186 G C 1.125 175.908 174.900 -0.194 0.000 1.121 186 G CA 0.782 45.805 45.100 -0.129 0.000 0.766 186 G HN 0.277 nan 8.290 nan 0.000 0.553 187 F N 0.641 120.526 119.950 -0.108 0.000 2.706 187 F HA 0.579 5.462 4.527 0.593 0.000 0.313 187 F C 1.407 177.113 175.800 -0.156 0.000 1.096 187 F CA -1.389 56.458 58.000 -0.255 0.000 1.219 187 F CB -0.219 38.600 39.000 -0.303 0.000 1.051 187 F HN 0.135 nan 8.300 nan 0.000 0.568 188 A N 1.412 124.286 122.820 0.090 0.000 2.483 188 A HA 0.428 5.104 4.320 0.593 0.000 0.238 188 A C 0.326 178.028 177.584 0.197 0.000 1.070 188 A CA 0.144 52.244 52.037 0.106 0.000 0.770 188 A CB 0.270 19.389 19.000 0.197 0.000 1.008 188 A HN 0.305 nan 8.150 nan 0.000 0.497 189 K N 0.960 121.454 120.400 0.156 0.000 2.569 189 K HA 0.328 5.004 4.320 0.593 0.000 0.259 189 K C -1.022 175.633 176.600 0.091 0.000 0.932 189 K CA -0.556 55.836 56.287 0.176 0.000 0.833 189 K CB 1.443 34.035 32.500 0.155 0.000 1.340 189 K HN 0.764 nan 8.250 nan 0.000 0.429 190 R N 3.484 124.044 120.500 0.100 0.000 2.205 190 R HA 0.395 5.090 4.340 0.593 0.000 0.342 190 R C -1.383 174.902 176.300 -0.025 0.000 1.058 190 R CA -0.323 55.734 56.100 -0.072 0.000 0.904 190 R CB 0.717 30.803 30.300 -0.357 0.000 1.089 190 R HN 0.303 nan 8.270 nan 0.000 0.471 191 V N 4.866 124.738 119.914 -0.069 0.000 2.733 191 V HA 0.305 4.781 4.120 0.593 0.000 0.306 191 V C -0.786 175.247 176.094 -0.102 0.000 1.084 191 V CA -0.994 61.268 62.300 -0.064 0.000 0.905 191 V CB 2.277 34.053 31.823 -0.078 0.000 1.010 191 V HN 0.696 nan 8.190 nan 0.000 0.424 192 K N 2.963 123.316 120.400 -0.079 0.000 2.235 192 K HA 0.759 5.435 4.320 0.593 0.000 0.266 192 K C 0.411 176.959 176.600 -0.087 0.000 0.980 192 K CA 0.199 56.435 56.287 -0.084 0.000 0.849 192 K CB 1.797 34.263 32.500 -0.057 0.000 1.098 192 K HN 1.191 nan 8.250 nan 0.000 0.445 193 G N 2.086 110.817 108.800 -0.115 0.000 2.610 193 G HA2 -0.208 4.108 3.960 0.593 0.000 0.304 193 G HA3 -0.208 4.108 3.960 0.593 0.000 0.304 193 G C -0.875 173.878 174.900 -0.244 0.000 1.309 193 G CA -0.933 44.086 45.100 -0.135 0.000 0.906 193 G HN 0.562 nan 8.290 nan 0.000 0.521 194 R N -0.471 119.823 120.500 -0.342 0.000 2.582 194 R HA 0.604 5.300 4.340 0.593 0.000 0.271 194 R C 0.178 175.879 176.300 -0.998 0.000 1.078 194 R CA 0.518 56.199 56.100 -0.699 0.000 1.127 194 R CB 1.120 30.904 30.300 -0.860 0.000 1.038 194 R HN 0.667 nan 8.270 nan 0.000 0.500 195 T N 0.012 113.806 114.554 -1.266 0.000 2.883 195 T HA 0.420 5.126 4.350 0.593 0.000 0.296 195 T C -0.453 173.478 174.700 -1.280 0.000 1.117 195 T CA -0.580 60.928 62.100 -0.986 0.000 1.006 195 T CB 0.886 69.422 68.868 -0.552 0.000 1.191 195 T HN 0.657 nan 8.240 nan 0.000 0.508 196 W N 1.016 122.076 121.300 -0.401 0.000 2.324 196 W HA 0.145 5.162 4.660 0.595 0.000 0.316 196 W C 0.178 176.663 176.519 -0.055 0.000 0.927 196 W CA -0.454 56.743 57.345 -0.247 0.000 1.438 196 W CB -0.084 29.299 29.460 -0.127 0.000 1.085 196 W HN 0.527 nan 8.180 nan 0.000 0.532 197 T N 3.548 118.198 114.554 0.161 0.000 2.871 197 T HA -0.016 4.690 4.350 0.593 0.000 0.296 197 T C 0.141 174.945 174.700 0.174 0.000 0.998 197 T CA 0.391 62.594 62.100 0.171 0.000 1.162 197 T CB 1.300 70.286 68.868 0.198 0.000 0.947 197 T HN -0.089 nan 8.240 nan 0.000 0.536 198 L N 4.477 125.749 121.223 0.082 0.000 2.325 198 L HA 0.394 5.090 4.340 0.593 0.000 0.284 198 L C -0.651 176.129 176.870 -0.150 0.000 1.089 198 L CA -0.196 54.633 54.840 -0.019 0.000 0.836 198 L CB -0.273 41.764 42.059 -0.037 0.000 1.184 198 L HN 0.824 nan 8.230 nan 0.000 0.444 199 C N 3.464 122.596 119.300 -0.279 0.000 3.082 199 C HA 0.921 5.737 4.460 0.593 0.000 0.324 199 C C 0.402 175.108 174.990 -0.473 0.000 1.210 199 C CA 0.225 58.871 59.018 -0.619 0.000 1.366 199 C CB 1.202 28.274 27.740 -1.114 0.000 1.756 199 C HN 1.120 nan 8.230 nan 0.000 0.485 200 G N 1.857 110.440 108.800 -0.362 0.000 2.270 200 G HA2 0.315 4.631 3.960 0.593 0.000 0.268 200 G HA3 0.315 4.631 3.960 0.593 0.000 0.268 200 G C -1.075 173.895 174.900 0.117 0.000 1.312 200 G CA -0.111 44.977 45.100 -0.021 0.000 1.050 200 G HN 0.772 nan 8.290 nan 0.000 0.474 201 T N 2.487 117.132 114.554 0.150 0.000 2.824 201 T HA 0.606 5.311 4.350 0.593 0.000 0.282 201 T C -1.504 173.360 174.700 0.274 0.000 0.993 201 T CA -0.596 61.621 62.100 0.195 0.000 0.967 201 T CB 2.406 71.372 68.868 0.163 0.000 0.960 201 T HN 0.274 nan 8.240 nan 0.000 0.441 202 P HA -0.233 nan 4.420 nan 0.000 0.219 202 P C 1.209 178.708 177.300 0.332 0.000 1.159 202 P CA 1.449 64.757 63.100 0.347 0.000 0.944 202 P CB 0.227 32.024 31.700 0.162 0.000 0.792 203 E N -2.570 117.821 120.200 0.318 0.000 2.209 203 E HA -0.181 4.525 4.350 0.593 0.000 0.196 203 E C 1.580 178.344 176.600 0.272 0.000 0.993 203 E CA 1.161 57.743 56.400 0.304 0.000 0.819 203 E CB -0.723 29.148 29.700 0.284 0.000 0.745 203 E HN 0.484 nan 8.360 nan 0.000 0.477 204 Y N -0.304 120.164 120.300 0.281 0.000 2.462 204 Y HA 0.220 5.127 4.550 0.596 0.000 0.261 204 Y C 0.308 176.402 175.900 0.324 0.000 1.146 204 Y CA -0.293 57.999 58.100 0.319 0.000 1.283 204 Y CB 0.151 38.756 38.460 0.242 0.000 1.090 204 Y HN -0.105 nan 8.280 nan 0.000 0.526 205 L N 0.872 122.277 121.223 0.304 0.000 2.455 205 L HA 0.225 4.921 4.340 0.593 0.000 0.272 205 L C 0.767 177.524 176.870 -0.189 0.000 1.174 205 L CA -0.494 54.372 54.840 0.043 0.000 0.869 205 L CB 0.245 42.285 42.059 -0.032 0.000 1.130 205 L HN 0.078 nan 8.230 nan 0.000 0.474 206 A N 5.297 127.808 122.820 -0.516 0.000 2.332 206 A HA 0.379 5.055 4.320 0.593 0.000 0.258 206 A C -1.561 175.479 177.584 -0.908 0.000 1.087 206 A CA -1.245 50.065 52.037 -1.212 0.000 0.802 206 A CB 0.178 18.686 19.000 -0.820 0.000 1.042 206 A HN 0.602 nan 8.150 nan 0.000 0.489 207 P HA -0.181 nan 4.420 nan 0.000 0.216 207 P C 0.787 177.838 177.300 -0.416 0.000 1.153 207 P CA 1.745 64.475 63.100 -0.616 0.000 0.858 207 P CB 0.126 31.484 31.700 -0.571 0.000 0.789 208 E N -0.657 119.304 120.200 -0.398 0.000 2.085 208 E HA -0.169 4.536 4.350 0.593 0.000 0.194 208 E C 2.003 178.457 176.600 -0.244 0.000 0.994 208 E CA 1.064 57.315 56.400 -0.248 0.000 0.801 208 E CB -0.987 28.604 29.700 -0.181 0.000 0.743 208 E HN 0.287 nan 8.360 nan 0.000 0.453 209 I N 0.203 120.522 120.570 -0.418 0.000 2.163 209 I HA -0.203 4.322 4.170 0.593 0.000 0.240 209 I C 2.350 178.292 176.117 -0.293 0.000 1.081 209 I CA 0.716 61.766 61.300 -0.417 0.000 1.353 209 I CB -0.243 37.402 38.000 -0.592 0.000 1.054 209 I HN 0.133 nan 8.210 nan 0.000 0.407 210 I N 1.029 121.390 120.570 -0.348 0.000 2.423 210 I HA -0.242 4.284 4.170 0.593 0.000 0.254 210 I C 1.946 177.919 176.117 -0.240 0.000 1.151 210 I CA 1.806 62.887 61.300 -0.365 0.000 1.421 210 I CB -0.223 37.542 38.000 -0.392 0.000 1.079 210 I HN 0.122 nan 8.210 nan 0.000 0.431 211 L N -0.042 121.070 121.223 -0.185 0.000 2.558 211 L HA 0.141 4.837 4.340 0.593 0.000 0.225 211 L C 0.892 177.727 176.870 -0.059 0.000 1.128 211 L CA 0.426 55.198 54.840 -0.114 0.000 0.868 211 L CB -0.402 41.594 42.059 -0.105 0.000 1.006 211 L HN 0.206 nan 8.230 nan 0.000 0.454 212 S N 0.602 116.278 115.700 -0.041 0.000 3.783 212 S HA -0.186 4.640 4.470 0.593 0.000 0.360 212 S C 0.779 175.443 174.600 0.108 0.000 1.006 212 S CA 1.045 59.274 58.200 0.048 0.000 1.115 212 S CB -1.306 61.912 63.200 0.029 0.000 0.893 212 S HN 0.726 nan 8.310 nan 0.000 0.475 213 K N 0.625 121.077 120.400 0.087 0.000 2.593 213 K HA 0.510 5.185 4.320 0.593 0.000 0.208 213 K C 0.672 177.303 176.600 0.051 0.000 1.051 213 K CA -0.118 56.221 56.287 0.088 0.000 1.111 213 K CB 0.358 32.869 32.500 0.019 0.000 0.849 213 K HN 0.859 nan 8.250 nan 0.000 0.479 214 G N 1.674 110.452 108.800 -0.037 0.000 3.138 214 G HA2 -0.258 4.058 3.960 0.593 0.000 0.685 214 G HA3 -0.258 4.058 3.960 0.593 0.000 0.685 214 G C -0.755 173.906 174.900 -0.398 0.000 0.995 214 G CA 0.012 44.691 45.100 -0.701 0.000 0.849 214 G HN 0.577 nan 8.290 nan 0.000 0.537 215 Y N 0.386 120.370 120.300 -0.526 0.000 2.644 215 Y HA 0.827 5.731 4.550 0.591 0.000 0.338 215 Y C -0.127 175.573 175.900 -0.333 0.000 1.119 215 Y CA -1.077 56.818 58.100 -0.341 0.000 1.060 215 Y CB 0.970 39.270 38.460 -0.268 0.000 1.294 215 Y HN 0.891 nan 8.280 nan 0.000 0.472 216 N N -0.616 118.066 118.700 -0.030 0.000 3.184 216 N HA 0.335 5.431 4.740 0.593 0.000 0.353 216 N C 0.169 175.633 175.510 -0.077 0.000 1.441 216 N CA -0.898 52.082 53.050 -0.117 0.000 0.723 216 N CB 0.433 38.835 38.487 -0.142 0.000 1.547 216 N HN 0.507 nan 8.380 nan 0.000 0.624 217 K N -0.482 119.783 120.400 -0.224 0.000 2.286 217 K HA -0.091 4.584 4.320 0.593 0.000 0.203 217 K C 1.601 178.056 176.600 -0.242 0.000 1.045 217 K CA 1.289 57.304 56.287 -0.453 0.000 0.935 217 K CB -0.917 31.062 32.500 -0.868 0.000 0.737 217 K HN 0.646 nan 8.250 nan 0.000 0.460 218 A N 1.611 124.432 122.820 0.000 0.000 2.076 218 A HA -0.133 4.542 4.320 0.593 0.000 0.220 218 A C 2.354 180.040 177.584 0.170 0.000 1.160 218 A CA 1.710 53.868 52.037 0.203 0.000 0.653 218 A CB -0.756 18.346 19.000 0.171 0.000 0.801 218 A HN 0.217 nan 8.150 nan 0.000 0.455 219 V N -2.823 117.102 119.914 0.018 0.000 2.809 219 V HA -0.124 4.351 4.120 0.593 0.000 0.256 219 V C 1.622 177.744 176.094 0.047 0.000 1.080 219 V CA 2.103 64.392 62.300 -0.018 0.000 1.102 219 V CB -0.615 31.059 31.823 -0.248 0.000 0.705 219 V HN 0.328 nan 8.190 nan 0.000 0.475 220 D N 0.193 120.520 120.400 -0.122 0.000 2.123 220 D HA -0.094 4.902 4.640 0.593 0.000 0.200 220 D C 1.814 178.087 176.300 -0.045 0.000 0.976 220 D CA 1.698 55.504 54.000 -0.323 0.000 0.831 220 D CB -0.318 39.903 40.800 -0.965 0.000 0.974 220 D HN 0.700 nan 8.370 nan 0.000 0.469 221 W N 0.572 122.023 121.300 0.251 0.000 2.374 221 W HA -0.117 4.899 4.660 0.593 0.000 0.288 221 W C 2.354 179.092 176.519 0.364 0.000 1.218 221 W CA -0.062 57.495 57.345 0.353 0.000 1.245 221 W CB -0.343 29.293 29.460 0.293 0.000 1.126 221 W HN 0.113 nan 8.180 nan 0.000 0.545 222 W N 1.303 122.815 121.300 0.354 0.000 2.388 222 W HA -0.152 4.863 4.660 0.591 0.000 0.294 222 W C 1.982 178.662 176.519 0.268 0.000 1.212 222 W CA 2.129 59.630 57.345 0.260 0.000 1.271 222 W CB -0.817 28.735 29.460 0.153 0.000 1.126 222 W HN -0.095 nan 8.180 nan 0.000 0.535 223 A N 1.325 124.476 122.820 0.552 0.000 1.902 223 A HA -0.230 4.445 4.320 0.593 0.000 0.217 223 A C 2.013 179.885 177.584 0.480 0.000 1.181 223 A CA 1.855 54.221 52.037 0.548 0.000 0.623 223 A CB -1.251 18.070 19.000 0.537 0.000 0.818 223 A HN 0.336 nan 8.150 nan 0.000 0.443 224 L N 0.310 121.839 121.223 0.509 0.000 2.042 224 L HA -0.083 4.612 4.340 0.593 0.000 0.210 224 L C 2.325 179.369 176.870 0.291 0.000 1.076 224 L CA 2.442 57.556 54.840 0.456 0.000 0.749 224 L CB -1.053 41.366 42.059 0.600 0.000 0.893 224 L HN 0.291 nan 8.230 nan 0.000 0.432 225 G N -1.141 107.769 108.800 0.182 0.000 2.422 225 G HA2 -0.195 4.121 3.960 0.593 0.000 0.218 225 G HA3 -0.195 4.121 3.960 0.593 0.000 0.218 225 G C 1.485 176.348 174.900 -0.063 0.000 1.146 225 G CA 1.077 46.174 45.100 -0.005 0.000 0.769 225 G HN 0.362 nan 8.290 nan 0.000 0.547 226 V N 0.508 120.351 119.914 -0.119 0.000 2.358 226 V HA -0.093 4.383 4.120 0.593 0.000 0.246 226 V C 2.641 178.712 176.094 -0.038 0.000 1.047 226 V CA 1.488 63.635 62.300 -0.255 0.000 1.035 226 V CB -0.442 31.039 31.823 -0.570 0.000 0.658 226 V HN 0.340 nan 8.190 nan 0.000 0.452 227 L N 0.072 121.447 121.223 0.253 0.000 1.976 227 L HA -0.157 4.538 4.340 0.593 0.000 0.209 227 L C 2.244 179.257 176.870 0.237 0.000 1.071 227 L CA 2.003 57.075 54.840 0.387 0.000 0.746 227 L CB -0.462 41.846 42.059 0.415 0.000 0.890 227 L HN 0.197 nan 8.230 nan 0.000 0.432 228 I N -1.663 119.016 120.570 0.182 0.000 2.151 228 I HA -0.382 4.144 4.170 0.593 0.000 0.243 228 I C 2.427 178.554 176.117 0.018 0.000 1.080 228 I CA 1.870 63.219 61.300 0.081 0.000 1.339 228 I CB -0.619 37.345 38.000 -0.059 0.000 1.039 228 I HN 0.363 nan 8.210 nan 0.000 0.409 229 Y N 1.580 121.837 120.300 -0.071 0.000 2.128 229 Y HA -0.319 4.585 4.550 0.590 0.000 0.284 229 Y C 2.610 178.508 175.900 -0.003 0.000 1.154 229 Y CA 2.173 60.278 58.100 0.008 0.000 1.149 229 Y CB -0.378 38.066 38.460 -0.027 0.000 0.976 229 Y HN 0.192 nan 8.280 nan 0.000 0.505 230 E N -0.513 119.849 120.200 0.271 0.000 2.077 230 E HA -0.224 4.482 4.350 0.593 0.000 0.193 230 E C 2.195 178.789 176.600 -0.012 0.000 0.989 230 E CA 1.491 57.978 56.400 0.145 0.000 0.800 230 E CB -0.189 29.611 29.700 0.167 0.000 0.746 230 E HN 0.540 nan 8.360 nan 0.000 0.452 231 M N 0.017 119.618 119.600 0.002 0.000 2.086 231 M HA -0.140 4.695 4.480 0.593 0.000 0.261 231 M C 2.393 178.604 176.300 -0.148 0.000 1.067 231 M CA 1.617 56.842 55.300 -0.127 0.000 1.116 231 M CB -0.110 32.588 32.600 0.164 0.000 1.348 231 M HN 0.185 nan 8.290 nan 0.000 0.407 232 A N -0.457 122.315 122.820 -0.080 0.000 2.067 232 A HA 0.224 4.900 4.320 0.593 0.000 0.217 232 A C 2.143 179.800 177.584 0.121 0.000 1.156 232 A CA 1.448 53.424 52.037 -0.101 0.000 0.683 232 A CB -0.439 18.259 19.000 -0.503 0.000 0.808 232 A HN 0.486 nan 8.150 nan 0.000 0.455 233 A N -2.536 120.302 122.820 0.030 0.000 2.085 233 A HA 0.454 5.130 4.320 0.593 0.000 0.208 233 A C 1.834 179.235 177.584 -0.305 0.000 1.191 233 A CA 1.197 53.131 52.037 -0.172 0.000 0.799 233 A CB -0.261 18.249 19.000 -0.817 0.000 0.877 233 A HN 1.704 nan 8.150 nan 0.000 0.473 234 G N -2.027 106.639 108.800 -0.222 0.000 2.213 234 G HA2 -0.244 4.071 3.960 0.593 0.000 0.236 234 G HA3 -0.244 4.071 3.960 0.593 0.000 0.236 234 G C 0.087 174.993 174.900 0.009 0.000 0.991 234 G CA 0.618 45.650 45.100 -0.114 0.000 0.629 234 G HN 1.538 nan 8.290 nan 0.000 0.517 235 Y N -1.459 118.869 120.300 0.047 0.000 2.597 235 Y HA 0.803 5.710 4.550 0.595 0.000 0.340 235 Y C -2.828 173.183 175.900 0.185 0.000 1.097 235 Y CA -2.728 55.388 58.100 0.025 0.000 1.037 235 Y CB 0.850 39.276 38.460 -0.058 0.000 1.305 235 Y HN 0.081 nan 8.280 nan 0.000 0.463 236 P HA 0.150 nan 4.420 nan 0.000 0.274 236 P C -2.236 174.979 177.300 -0.141 0.000 1.237 236 P CA -1.610 61.531 63.100 0.069 0.000 0.793 236 P CB 1.497 33.241 31.700 0.073 0.000 0.977 237 P HA -0.023 nan 4.420 nan 0.000 0.223 237 P C -0.320 176.232 177.300 -1.246 0.000 1.151 237 P CA 1.297 63.392 63.100 -1.674 0.000 0.787 237 P CB 0.035 30.319 31.700 -2.361 0.000 0.788 238 F N 1.272 121.122 119.950 -0.167 0.000 2.646 238 F HA 0.404 5.286 4.527 0.591 0.000 0.364 238 F C -0.134 175.688 175.800 0.036 0.000 1.137 238 F CA -1.471 56.465 58.000 -0.106 0.000 1.085 238 F CB 0.608 39.573 39.000 -0.059 0.000 1.331 238 F HN -0.218 nan 8.300 nan 0.000 0.472 239 F N 0.720 120.713 119.950 0.071 0.000 2.599 239 F HA 1.027 5.909 4.527 0.593 0.000 0.311 239 F C -0.873 174.932 175.800 0.009 0.000 1.076 239 F CA -1.677 56.348 58.000 0.042 0.000 0.937 239 F CB 1.679 40.703 39.000 0.040 0.000 1.282 239 F HN 0.578 nan 8.300 nan 0.000 0.460 240 A N 1.710 124.668 122.820 0.230 0.000 2.586 240 A HA 0.435 5.111 4.320 0.593 0.000 0.291 240 A C -0.568 177.082 177.584 0.110 0.000 1.062 240 A CA -0.659 51.441 52.037 0.105 0.000 0.666 240 A CB 0.693 19.677 19.000 -0.027 0.000 1.281 240 A HN 0.727 nan 8.150 nan 0.000 0.421 241 D N 0.452 120.895 120.400 0.072 0.000 2.310 241 D HA -0.018 4.977 4.640 0.593 0.000 0.212 241 D C 0.547 176.855 176.300 0.014 0.000 0.965 241 D CA 1.715 55.745 54.000 0.049 0.000 0.879 241 D CB 0.256 41.080 40.800 0.040 0.000 0.921 241 D HN 0.644 nan 8.370 nan 0.000 0.510 242 Q N -1.132 118.656 119.800 -0.019 0.000 2.347 242 Q HA 0.358 5.054 4.340 0.593 0.000 0.271 242 Q C -2.683 173.232 176.000 -0.142 0.000 1.064 242 Q CA -1.799 53.974 55.803 -0.051 0.000 0.800 242 Q CB 2.602 31.320 28.738 -0.034 0.000 1.304 242 Q HN -0.322 nan 8.270 nan 0.000 0.438 243 P HA -0.281 nan 4.420 nan 0.000 0.217 243 P C 1.477 178.237 177.300 -0.900 0.000 1.162 243 P CA 2.304 65.069 63.100 -0.560 0.000 0.901 243 P CB -0.158 31.355 31.700 -0.311 0.000 0.793 244 I N -2.433 117.919 120.570 -0.363 0.000 2.248 244 I HA -0.325 4.201 4.170 0.593 0.000 0.248 244 I C 1.941 177.980 176.117 -0.130 0.000 1.107 244 I CA 1.822 63.059 61.300 -0.104 0.000 1.373 244 I CB -1.100 36.919 38.000 0.032 0.000 1.055 244 I HN 0.025 nan 8.210 nan 0.000 0.418 245 Q N 1.305 121.012 119.800 -0.155 0.000 2.119 245 Q HA -0.041 4.655 4.340 0.593 0.000 0.201 245 Q C 2.453 178.376 176.000 -0.128 0.000 0.972 245 Q CA 1.669 57.409 55.803 -0.105 0.000 0.847 245 Q CB -0.115 28.575 28.738 -0.081 0.000 0.903 245 Q HN 0.631 nan 8.270 nan 0.000 0.433 246 I N -0.151 120.286 120.570 -0.221 0.000 2.315 246 I HA -0.253 4.272 4.170 0.593 0.000 0.248 246 I C 1.641 177.689 176.117 -0.114 0.000 1.117 246 I CA 1.055 62.256 61.300 -0.164 0.000 1.404 246 I CB -0.283 37.598 38.000 -0.197 0.000 1.071 246 I HN 0.199 nan 8.210 nan 0.000 0.419 247 Y N 1.022 121.298 120.300 -0.040 0.000 2.314 247 Y HA -0.136 4.769 4.550 0.591 0.000 0.293 247 Y C 2.494 178.323 175.900 -0.118 0.000 1.129 247 Y CA 0.469 58.515 58.100 -0.090 0.000 1.201 247 Y CB -0.951 37.467 38.460 -0.071 0.000 0.999 247 Y HN 0.203 nan 8.280 nan 0.000 0.541 248 E N 0.385 120.607 120.200 0.036 0.000 2.110 248 E HA -0.209 4.496 4.350 0.593 0.000 0.193 248 E C 1.934 178.498 176.600 -0.060 0.000 0.988 248 E CA 1.329 57.721 56.400 -0.014 0.000 0.804 248 E CB -0.030 29.657 29.700 -0.021 0.000 0.745 248 E HN 0.482 nan 8.360 nan 0.000 0.458 249 K N 0.211 120.564 120.400 -0.078 0.000 2.031 249 K HA -0.067 4.608 4.320 0.593 0.000 0.205 249 K C 2.135 178.552 176.600 -0.305 0.000 1.049 249 K CA 0.890 57.121 56.287 -0.093 0.000 0.939 249 K CB -0.054 32.458 32.500 0.021 0.000 0.717 249 K HN 0.084 nan 8.250 nan 0.000 0.438 250 I N 1.275 121.540 120.570 -0.508 0.000 2.163 250 I HA -0.285 4.241 4.170 0.593 0.000 0.243 250 I C 2.328 178.214 176.117 -0.385 0.000 1.085 250 I CA 1.323 62.150 61.300 -0.789 0.000 1.347 250 I CB -0.516 37.203 38.000 -0.469 0.000 1.044 250 I HN 0.032 nan 8.210 nan 0.000 0.408 251 V N -1.480 118.291 119.914 -0.239 0.000 2.667 251 V HA -0.129 4.346 4.120 0.593 0.000 0.252 251 V C 2.478 178.513 176.094 -0.099 0.000 1.065 251 V CA 1.469 63.668 62.300 -0.168 0.000 1.083 251 V CB -1.093 30.651 31.823 -0.132 0.000 0.692 251 V HN 0.533 nan 8.190 nan 0.000 0.468 252 S N 1.253 116.900 115.700 -0.088 0.000 2.465 252 S HA 0.038 4.864 4.470 0.593 0.000 0.241 252 S C 1.830 176.425 174.600 -0.008 0.000 1.000 252 S CA 1.001 59.176 58.200 -0.042 0.000 0.964 252 S CB -1.160 62.018 63.200 -0.036 0.000 0.763 252 S HN 2.022 nan 8.310 nan 0.000 0.512 253 G N 1.003 109.809 108.800 0.011 0.000 2.273 253 G HA2 -0.300 4.016 3.960 0.593 0.000 0.280 253 G HA3 -0.300 4.016 3.960 0.593 0.000 0.280 253 G C -0.228 174.717 174.900 0.076 0.000 1.047 253 G CA 0.546 45.693 45.100 0.077 0.000 0.869 253 G HN 0.787 nan 8.290 nan 0.000 0.502 254 K N -0.136 120.312 120.400 0.079 0.000 2.507 254 K HA 0.642 5.317 4.320 0.593 0.000 0.252 254 K C -0.591 176.055 176.600 0.078 0.000 0.943 254 K CA -0.733 55.584 56.287 0.050 0.000 0.808 254 K CB 1.995 34.505 32.500 0.016 0.000 1.142 254 K HN 0.084 nan 8.250 nan 0.000 0.426 255 V N 3.860 123.733 119.914 -0.068 0.000 2.823 255 V HA 0.596 5.071 4.120 0.593 0.000 0.312 255 V C -0.647 175.150 176.094 -0.495 0.000 1.072 255 V CA -1.081 61.041 62.300 -0.298 0.000 0.937 255 V CB 1.997 33.544 31.823 -0.460 0.000 1.013 255 V HN 0.718 nan 8.190 nan 0.000 0.430 256 R N 2.114 122.292 120.500 -0.537 0.000 2.637 256 R HA 0.655 5.351 4.340 0.593 0.000 0.291 256 R C -1.697 174.309 176.300 -0.490 0.000 0.963 256 R CA -0.445 55.403 56.100 -0.421 0.000 0.901 256 R CB 1.939 32.119 30.300 -0.200 0.000 1.160 256 R HN 0.529 nan 8.270 nan 0.000 0.457 257 F N 1.831 121.701 119.950 -0.134 0.000 2.495 257 F HA 0.446 5.328 4.527 0.591 0.000 0.327 257 F C -1.625 173.818 175.800 -0.596 0.000 1.103 257 F CA -2.603 55.136 58.000 -0.435 0.000 0.949 257 F CB 1.013 39.815 39.000 -0.330 0.000 1.142 257 F HN 0.235 nan 8.300 nan 0.000 0.457 258 P HA 0.041 nan 4.420 nan 0.000 0.268 258 P C 0.666 177.663 177.300 -0.505 0.000 1.208 258 P CA 0.113 62.794 63.100 -0.698 0.000 0.777 258 P CB 0.611 31.606 31.700 -1.174 0.000 0.875 259 S N 0.763 116.314 115.700 -0.247 0.000 2.419 259 S HA -0.224 4.602 4.470 0.593 0.000 0.233 259 S C 1.489 176.071 174.600 -0.029 0.000 1.016 259 S CA 1.437 59.582 58.200 -0.092 0.000 0.974 259 S CB -1.308 61.887 63.200 -0.009 0.000 0.786 259 S HN 0.710 nan 8.310 nan 0.000 0.492 260 H N -0.826 118.275 119.070 0.053 0.000 2.547 260 H HA 0.368 5.279 4.556 0.592 0.000 0.266 260 H C -0.165 175.290 175.328 0.212 0.000 0.988 260 H CA -0.521 55.593 56.048 0.110 0.000 1.147 260 H CB -0.698 29.124 29.762 0.100 0.000 1.365 260 H HN 0.274 nan 8.280 nan 0.000 0.589 261 F N 3.112 122.906 119.950 -0.260 0.000 2.543 261 F HA 0.126 5.010 4.527 0.595 0.000 0.375 261 F C 1.031 176.752 175.800 -0.131 0.000 1.075 261 F CA -0.805 57.068 58.000 -0.212 0.000 1.225 261 F CB 0.239 39.015 39.000 -0.372 0.000 1.099 261 F HN 0.317 nan 8.300 nan 0.000 0.561 262 S N 1.519 117.244 115.700 0.043 0.000 2.580 262 S HA 0.023 4.849 4.470 0.593 0.000 0.261 262 S C 1.385 175.969 174.600 -0.026 0.000 1.366 262 S CA -0.124 58.094 58.200 0.030 0.000 0.996 262 S CB 0.656 63.900 63.200 0.074 0.000 0.902 262 S HN 0.702 nan 8.310 nan 0.000 0.566 263 S N 0.309 116.005 115.700 -0.006 0.000 2.387 263 S HA -0.132 4.694 4.470 0.593 0.000 0.226 263 S C 1.167 175.745 174.600 -0.037 0.000 1.026 263 S CA 1.071 59.253 58.200 -0.031 0.000 0.972 263 S CB -0.784 62.414 63.200 -0.003 0.000 0.814 263 S HN 0.753 nan 8.310 nan 0.000 0.477 264 D N 1.524 121.945 120.400 0.034 0.000 2.117 264 D HA -0.024 4.972 4.640 0.593 0.000 0.198 264 D C 1.940 178.227 176.300 -0.022 0.000 0.982 264 D CA 0.968 55.046 54.000 0.131 0.000 0.828 264 D CB -0.484 40.475 40.800 0.264 0.000 0.967 264 D HN 0.378 nan 8.370 nan 0.000 0.464 265 L N 1.534 122.605 121.223 -0.253 0.000 2.046 265 L HA -0.150 4.545 4.340 0.593 0.000 0.208 265 L C 1.847 178.295 176.870 -0.703 0.000 1.077 265 L CA 1.799 56.130 54.840 -0.849 0.000 0.747 265 L CB -0.336 41.212 42.059 -0.851 0.000 0.896 265 L HN -0.148 nan 8.230 nan 0.000 0.432 266 K N -0.749 119.318 120.400 -0.556 0.000 2.211 266 K HA -0.175 4.500 4.320 0.593 0.000 0.203 266 K C 1.746 178.028 176.600 -0.530 0.000 1.050 266 K CA 1.341 57.130 56.287 -0.830 0.000 0.945 266 K CB -0.189 31.864 32.500 -0.746 0.000 0.732 266 K HN 0.445 nan 8.250 nan 0.000 0.451 267 D N 1.104 121.337 120.400 -0.279 0.000 2.103 267 D HA -0.140 4.856 4.640 0.593 0.000 0.199 267 D C 1.804 177.959 176.300 -0.241 0.000 0.978 267 D CA 0.530 54.461 54.000 -0.115 0.000 0.829 267 D CB 0.086 40.946 40.800 0.099 0.000 0.981 267 D HN -0.041 nan 8.370 nan 0.000 0.464 268 L N 0.201 121.139 121.223 -0.475 0.000 2.079 268 L HA -0.131 4.564 4.340 0.593 0.000 0.210 268 L C 1.772 178.337 176.870 -0.507 0.000 1.081 268 L CA 1.376 55.718 54.840 -0.832 0.000 0.752 268 L CB -0.610 40.893 42.059 -0.927 0.000 0.896 268 L HN 0.178 nan 8.230 nan 0.000 0.433 269 L N -0.214 120.766 121.223 -0.406 0.000 2.179 269 L HA -0.062 4.634 4.340 0.593 0.000 0.208 269 L C 2.762 179.598 176.870 -0.058 0.000 1.096 269 L CA 1.242 55.969 54.840 -0.188 0.000 0.779 269 L CB -0.722 41.309 42.059 -0.047 0.000 0.922 269 L HN 0.170 nan 8.230 nan 0.000 0.443 270 R N -0.203 120.266 120.500 -0.051 0.000 2.091 270 R HA -0.164 4.531 4.340 0.593 0.000 0.238 270 R C 1.824 178.086 176.300 -0.063 0.000 1.136 270 R CA 1.778 57.902 56.100 0.041 0.000 0.959 270 R CB -0.523 29.794 30.300 0.028 0.000 0.856 270 R HN 0.416 nan 8.270 nan 0.000 0.437 271 N N -0.259 118.294 118.700 -0.246 0.000 2.457 271 N HA -0.062 5.034 4.740 0.593 0.000 0.180 271 N C 1.083 176.497 175.510 -0.159 0.000 1.050 271 N CA 0.440 53.277 53.050 -0.355 0.000 0.906 271 N CB 0.146 37.928 38.487 -1.174 0.000 0.968 271 N HN 0.026 nan 8.380 nan 0.000 0.445 272 L N -0.010 121.136 121.223 -0.128 0.000 2.168 272 L HA 0.212 4.908 4.340 0.593 0.000 0.203 272 L C 0.568 177.427 176.870 -0.017 0.000 1.078 272 L CA 1.039 55.889 54.840 0.018 0.000 0.780 272 L CB -0.170 41.885 42.059 -0.006 0.000 0.939 272 L HN 0.134 nan 8.230 nan 0.000 0.451 273 L N 0.682 121.788 121.223 -0.196 0.000 2.873 273 L HA 0.175 4.871 4.340 0.593 0.000 0.236 273 L C -0.094 176.796 176.870 0.033 0.000 1.375 273 L CA -0.245 54.262 54.840 -0.554 0.000 1.239 273 L CB -0.464 41.279 42.059 -0.526 0.000 1.603 273 L HN 0.186 nan 8.230 nan 0.000 0.430 274 Q N 0.010 120.000 119.800 0.316 0.000 2.331 274 Q HA 0.165 4.860 4.340 0.593 0.000 0.257 274 Q C 0.553 176.842 176.000 0.482 0.000 0.957 274 Q CA -0.089 55.919 55.803 0.342 0.000 0.923 274 Q CB 1.786 30.664 28.738 0.233 0.000 1.212 274 Q HN 0.207 nan 8.270 nan 0.000 0.443 275 V N 2.880 123.014 119.914 0.366 0.000 2.913 275 V HA -0.097 4.378 4.120 0.593 0.000 0.260 275 V C 0.443 176.579 176.094 0.069 0.000 1.098 275 V CA 1.544 63.936 62.300 0.153 0.000 1.121 275 V CB -0.373 31.497 31.823 0.078 0.000 0.714 275 V HN 0.784 nan 8.190 nan 0.000 0.487 276 D N 1.938 122.404 120.400 0.110 0.000 2.494 276 D HA 0.113 5.109 4.640 0.593 0.000 0.217 276 D C 0.981 177.339 176.300 0.097 0.000 1.153 276 D CA -0.489 53.557 54.000 0.077 0.000 0.954 276 D CB 0.274 41.120 40.800 0.076 0.000 1.034 276 D HN 0.161 nan 8.370 nan 0.000 0.518 277 L N 2.709 123.977 121.223 0.074 0.000 3.097 277 L HA 0.132 4.827 4.340 0.593 0.000 0.268 277 L C 0.671 177.587 176.870 0.076 0.000 1.180 277 L CA 0.629 55.523 54.840 0.091 0.000 0.996 277 L CB -2.292 39.802 42.059 0.057 0.000 1.306 277 L HN 0.373 nan 8.230 nan 0.000 0.413 278 T N -4.657 109.942 114.554 0.076 0.000 2.975 278 T HA 0.214 4.919 4.350 0.593 0.000 0.257 278 T C 1.380 176.128 174.700 0.080 0.000 1.003 278 T CA -0.156 61.980 62.100 0.061 0.000 0.932 278 T CB 0.320 69.215 68.868 0.045 0.000 1.087 278 T HN 0.399 nan 8.240 nan 0.000 0.512 279 K N 0.311 120.779 120.400 0.113 0.000 2.425 279 K HA 0.300 4.976 4.320 0.593 0.000 0.201 279 K C 0.838 177.573 176.600 0.225 0.000 1.128 279 K CA -0.451 55.926 56.287 0.150 0.000 1.000 279 K CB 0.799 33.382 32.500 0.138 0.000 0.961 279 K HN 0.111 nan 8.250 nan 0.000 0.555 280 R N 1.658 122.287 120.500 0.215 0.000 2.502 280 R HA -0.015 4.680 4.340 0.593 0.000 0.292 280 R C -0.654 175.835 176.300 0.315 0.000 0.998 280 R CA -0.125 56.141 56.100 0.276 0.000 1.056 280 R CB 0.097 30.568 30.300 0.285 0.000 0.939 280 R HN -0.195 nan 8.270 nan 0.000 0.411 281 F N 3.036 123.011 119.950 0.042 0.000 2.607 281 F HA 0.078 4.959 4.527 0.590 0.000 0.374 281 F C 1.765 177.449 175.800 -0.194 0.000 1.104 281 F CA 1.653 59.619 58.000 -0.057 0.000 1.296 281 F CB 0.880 39.851 39.000 -0.049 0.000 1.085 281 F HN 0.861 nan 8.300 nan 0.000 0.584 282 G N 2.838 111.440 108.800 -0.330 0.000 2.317 282 G HA2 -0.354 3.961 3.960 0.593 0.000 0.227 282 G HA3 -0.354 3.961 3.960 0.593 0.000 0.227 282 G C 0.934 175.699 174.900 -0.226 0.000 1.042 282 G CA 0.321 44.977 45.100 -0.740 0.000 0.623 282 G HN 0.640 nan 8.290 nan 0.000 0.509 283 N N 0.493 119.180 118.700 -0.022 0.000 2.238 283 N HA 0.432 5.527 4.740 0.593 0.000 0.222 283 N C 0.801 176.313 175.510 0.004 0.000 1.133 283 N CA -0.060 53.023 53.050 0.055 0.000 0.854 283 N CB -0.040 38.521 38.487 0.122 0.000 1.041 283 N HN 0.546 nan 8.380 nan 0.000 0.510 284 L N 0.291 121.478 121.223 -0.059 0.000 2.440 284 L HA 0.312 5.008 4.340 0.593 0.000 0.262 284 L C 1.839 178.661 176.870 -0.079 0.000 1.072 284 L CA -0.870 53.929 54.840 -0.068 0.000 0.798 284 L CB 0.475 42.463 42.059 -0.119 0.000 1.307 284 L HN 0.043 nan 8.230 nan 0.000 0.475 285 K N -0.013 120.345 120.400 -0.069 0.000 2.152 285 K HA -0.154 4.521 4.320 0.593 0.000 0.206 285 K C 0.789 177.339 176.600 -0.083 0.000 1.048 285 K CA 1.671 57.921 56.287 -0.062 0.000 0.933 285 K CB -0.507 31.965 32.500 -0.047 0.000 0.721 285 K HN 0.498 nan 8.250 nan 0.000 0.447 286 N N 1.412 120.038 118.700 -0.123 0.000 2.383 286 N HA 0.035 5.131 4.740 0.593 0.000 0.192 286 N C 1.009 176.413 175.510 -0.176 0.000 1.141 286 N CA 0.821 53.784 53.050 -0.144 0.000 0.851 286 N CB 0.368 38.752 38.487 -0.172 0.000 0.976 286 N HN 0.503 nan 8.380 nan 0.000 0.465 287 G N 1.310 110.009 108.800 -0.168 0.000 2.627 287 G HA2 -0.391 3.924 3.960 0.593 0.000 0.312 287 G HA3 -0.391 3.924 3.960 0.593 0.000 0.312 287 G C 1.086 175.802 174.900 -0.307 0.000 1.299 287 G CA 0.529 45.523 45.100 -0.177 0.000 0.989 287 G HN 0.211 nan 8.290 nan 0.000 0.547 288 V N 1.443 121.187 119.914 -0.283 0.000 2.568 288 V HA -0.168 4.307 4.120 0.593 0.000 0.253 288 V C 2.616 178.473 176.094 -0.395 0.000 1.072 288 V CA 2.944 64.990 62.300 -0.424 0.000 1.084 288 V CB -0.716 30.968 31.823 -0.232 0.000 0.676 288 V HN 0.651 nan 8.190 nan 0.000 0.469 289 N N 0.585 119.105 118.700 -0.300 0.000 2.205 289 N HA -0.159 4.937 4.740 0.593 0.000 0.186 289 N C 1.469 176.827 175.510 -0.254 0.000 1.015 289 N CA 1.725 54.616 53.050 -0.265 0.000 0.862 289 N CB -0.528 37.847 38.487 -0.188 0.000 0.986 289 N HN 0.560 nan 8.380 nan 0.000 0.429 290 D N 0.519 120.705 120.400 -0.357 0.000 2.265 290 D HA -0.053 4.942 4.640 0.593 0.000 0.208 290 D C 1.888 178.017 176.300 -0.284 0.000 0.977 290 D CA 0.493 54.179 54.000 -0.524 0.000 0.871 290 D CB 0.172 40.343 40.800 -1.049 0.000 0.925 290 D HN 0.390 nan 8.370 nan 0.000 0.485 291 I N 0.326 120.786 120.570 -0.183 0.000 2.512 291 I HA -0.102 4.424 4.170 0.593 0.000 0.247 291 I C 2.185 178.349 176.117 0.079 0.000 1.094 291 I CA 0.321 61.661 61.300 0.067 0.000 1.427 291 I CB 0.091 37.996 38.000 -0.158 0.000 1.149 291 I HN -0.208 nan 8.210 nan 0.000 0.438 292 K N 0.938 121.182 120.400 -0.260 0.000 2.211 292 K HA -0.100 4.575 4.320 0.593 0.000 0.204 292 K C 0.817 177.535 176.600 0.197 0.000 1.047 292 K CA 1.033 57.101 56.287 -0.366 0.000 0.935 292 K CB -0.189 31.718 32.500 -0.989 0.000 0.728 292 K HN 0.290 nan 8.250 nan 0.000 0.452 293 N N 0.560 119.348 118.700 0.146 0.000 2.251 293 N HA -0.048 5.048 4.740 0.593 0.000 0.217 293 N C -0.359 175.331 175.510 0.300 0.000 1.124 293 N CA 0.131 53.306 53.050 0.209 0.000 0.843 293 N CB 0.129 38.663 38.487 0.080 0.000 1.024 293 N HN 0.236 nan 8.380 nan 0.000 0.501 294 H N 1.332 120.627 119.070 0.375 0.000 2.525 294 H HA 0.120 5.032 4.556 0.593 0.000 0.339 294 H C 0.662 176.217 175.328 0.377 0.000 1.109 294 H CA 0.065 56.357 56.048 0.406 0.000 1.352 294 H CB 1.431 31.509 29.762 0.526 0.000 1.461 294 H HN -0.240 nan 8.280 nan 0.000 0.533 295 K N 3.304 123.664 120.400 -0.067 0.000 2.071 295 K HA -0.255 4.421 4.320 0.593 0.000 0.217 295 K C 1.764 178.518 176.600 0.257 0.000 1.054 295 K CA 1.981 58.303 56.287 0.059 0.000 0.937 295 K CB -0.705 31.745 32.500 -0.083 0.000 0.719 295 K HN 0.653 nan 8.250 nan 0.000 0.454 296 W N -0.349 121.105 121.300 0.257 0.000 2.359 296 W HA -0.137 4.874 4.660 0.586 0.000 0.275 296 W C 0.685 177.109 176.519 -0.157 0.000 1.217 296 W CA 1.214 58.563 57.345 0.007 0.000 1.196 296 W CB -0.066 29.331 29.460 -0.106 0.000 1.129 296 W HN 0.023 nan 8.180 nan 0.000 0.566 297 F N -0.686 119.433 119.950 0.282 0.000 2.639 297 F HA 0.324 5.204 4.527 0.589 0.000 0.302 297 F C 1.965 177.795 175.800 0.051 0.000 1.097 297 F CA 0.330 58.398 58.000 0.114 0.000 1.294 297 F CB -0.822 38.440 39.000 0.436 0.000 1.027 297 F HN -0.095 nan 8.300 nan 0.000 0.550 298 A N 0.018 122.941 122.820 0.173 0.000 1.940 298 A HA -0.217 4.459 4.320 0.593 0.000 0.219 298 A C 2.307 179.904 177.584 0.021 0.000 1.176 298 A CA 2.413 54.515 52.037 0.108 0.000 0.631 298 A CB -1.164 17.873 19.000 0.062 0.000 0.814 298 A HN 0.375 nan 8.150 nan 0.000 0.446 299 T N -3.282 111.233 114.554 -0.065 0.000 3.085 299 T HA 0.065 4.770 4.350 0.593 0.000 0.263 299 T C 0.763 175.380 174.700 -0.139 0.000 1.127 299 T CA 0.923 62.959 62.100 -0.108 0.000 1.103 299 T CB -0.649 68.122 68.868 -0.162 0.000 0.921 299 T HN 0.230 nan 8.240 nan 0.000 0.510 300 T N 3.567 118.017 114.554 -0.172 0.000 2.834 300 T HA 0.180 4.886 4.350 0.593 0.000 0.298 300 T C -0.331 174.146 174.700 -0.371 0.000 0.966 300 T CA -0.275 61.621 62.100 -0.340 0.000 1.141 300 T CB 0.772 69.310 68.868 -0.550 0.000 0.905 300 T HN 0.222 nan 8.240 nan 0.000 0.535 301 D N 2.568 122.801 120.400 -0.279 0.000 2.499 301 D HA 0.130 5.126 4.640 0.593 0.000 0.225 301 D C 0.450 176.688 176.300 -0.103 0.000 1.124 301 D CA -0.777 53.151 54.000 -0.120 0.000 0.938 301 D CB 0.143 40.923 40.800 -0.034 0.000 1.014 301 D HN 0.605 nan 8.370 nan 0.000 0.517 302 W N 2.486 123.828 121.300 0.071 0.000 2.305 302 W HA -0.219 4.786 4.660 0.576 0.000 0.308 302 W C 2.092 178.673 176.519 0.102 0.000 1.226 302 W CA 0.050 57.441 57.345 0.076 0.000 1.253 302 W CB -0.318 29.166 29.460 0.041 0.000 1.146 302 W HN 0.398 nan 8.180 nan 0.000 0.507 303 I N 0.456 121.190 120.570 0.274 0.000 2.252 303 I HA -0.213 4.312 4.170 0.593 0.000 0.245 303 I C 2.468 178.689 176.117 0.174 0.000 1.102 303 I CA 1.789 63.205 61.300 0.193 0.000 1.385 303 I CB -0.966 37.108 38.000 0.125 0.000 1.064 303 I HN -0.036 nan 8.210 nan 0.000 0.414 304 A N 0.163 123.057 122.820 0.124 0.000 1.933 304 A HA -0.175 4.501 4.320 0.593 0.000 0.218 304 A C 2.329 179.995 177.584 0.137 0.000 1.175 304 A CA 1.823 53.918 52.037 0.096 0.000 0.628 304 A CB -0.937 18.099 19.000 0.060 0.000 0.814 304 A HN 0.461 nan 8.150 nan 0.000 0.444 305 I N -2.002 118.673 120.570 0.175 0.000 2.315 305 I HA -0.232 4.293 4.170 0.593 0.000 0.248 305 I C 2.434 178.759 176.117 0.346 0.000 1.117 305 I CA 1.514 62.967 61.300 0.255 0.000 1.404 305 I CB -0.334 37.752 38.000 0.143 0.000 1.071 305 I HN 0.557 nan 8.210 nan 0.000 0.419 306 Y N 1.972 122.382 120.300 0.184 0.000 2.181 306 Y HA -0.275 4.632 4.550 0.595 0.000 0.288 306 Y C 2.424 178.214 175.900 -0.183 0.000 1.146 306 Y CA 1.644 59.755 58.100 0.017 0.000 1.164 306 Y CB -0.323 38.079 38.460 -0.098 0.000 0.982 306 Y HN 0.215 nan 8.280 nan 0.000 0.515 307 Q N 0.015 119.681 119.800 -0.224 0.000 2.378 307 Q HA 0.013 4.709 4.340 0.593 0.000 0.205 307 Q C 0.361 176.165 176.000 -0.327 0.000 0.954 307 Q CA 0.888 56.489 55.803 -0.336 0.000 0.901 307 Q CB 0.086 28.757 28.738 -0.112 0.000 0.981 307 Q HN 0.419 nan 8.270 nan 0.000 0.483 308 R N -0.003 120.341 120.500 -0.261 0.000 3.872 308 R HA -0.183 4.512 4.340 0.593 0.000 0.341 308 R C 0.570 176.834 176.300 -0.061 0.000 1.172 308 R CA 1.202 57.048 56.100 -0.423 0.000 0.901 308 R CB -1.741 28.076 30.300 -0.806 0.000 1.422 308 R HN 0.402 nan 8.270 nan 0.000 0.523 309 K N -0.354 120.059 120.400 0.020 0.000 2.444 309 K HA 0.168 4.844 4.320 0.593 0.000 0.193 309 K C 0.450 177.111 176.600 0.101 0.000 1.024 309 K CA 0.127 56.440 56.287 0.043 0.000 1.077 309 K CB 0.673 33.178 32.500 0.009 0.000 0.833 309 K HN -0.038 nan 8.250 nan 0.000 0.517 310 V N 3.815 123.860 119.914 0.218 0.000 2.546 310 V HA 0.019 4.495 4.120 0.593 0.000 0.284 310 V C -0.158 176.009 176.094 0.122 0.000 1.050 310 V CA -0.841 61.567 62.300 0.181 0.000 0.981 310 V CB 1.086 33.067 31.823 0.263 0.000 0.990 310 V HN 0.403 nan 8.190 nan 0.000 0.474 311 E N 3.667 123.830 120.200 -0.061 0.000 2.417 311 E HA 0.395 5.100 4.350 0.593 0.000 0.261 311 E C 0.048 176.352 176.600 -0.492 0.000 1.000 311 E CA -0.047 56.238 56.400 -0.192 0.000 0.919 311 E CB 0.243 29.824 29.700 -0.198 0.000 0.955 311 E HN 0.748 nan 8.360 nan 0.000 0.455 312 A N 5.217 127.724 122.820 -0.521 0.000 2.363 312 A HA 0.341 5.017 4.320 0.593 0.000 0.270 312 A C -1.172 175.961 177.584 -0.751 0.000 1.121 312 A CA -1.260 50.221 52.037 -0.928 0.000 0.800 312 A CB 0.232 18.923 19.000 -0.515 0.000 1.052 312 A HN 0.751 nan 8.150 nan 0.000 0.493 313 P HA 0.030 nan 4.420 nan 0.000 0.229 313 P C -0.280 176.742 177.300 -0.464 0.000 1.160 313 P CA 0.922 63.567 63.100 -0.759 0.000 0.777 313 P CB 0.095 31.101 31.700 -1.157 0.000 0.814 314 F N 0.737 120.358 119.950 -0.547 0.000 2.588 314 F HA 0.472 5.349 4.527 0.583 0.000 0.314 314 F C -1.599 174.079 175.800 -0.203 0.000 1.134 314 F CA -1.616 56.197 58.000 -0.312 0.000 0.961 314 F CB 1.416 40.273 39.000 -0.238 0.000 1.239 314 F HN -0.363 nan 8.300 nan 0.000 0.448 315 I N 7.910 127.973 120.570 -0.845 0.000 2.420 315 I HA 0.279 4.805 4.170 0.593 0.000 0.282 315 I C -2.271 173.288 176.117 -0.930 0.000 1.019 315 I CA -1.964 58.914 61.300 -0.704 0.000 1.130 315 I CB 1.690 39.494 38.000 -0.327 0.000 1.262 315 I HN 0.385 nan 8.210 nan 0.000 0.454 316 P HA 0.106 nan 4.420 nan 0.000 0.237 316 P C -0.041 177.185 177.300 -0.124 0.000 1.788 316 P CA -0.567 62.215 63.100 -0.530 0.000 1.061 316 P CB 0.279 31.801 31.700 -0.297 0.000 1.967 317 K N 3.267 123.621 120.400 -0.075 0.000 2.524 317 K HA 0.085 4.761 4.320 0.593 0.000 0.279 317 K C 0.064 176.800 176.600 0.226 0.000 0.993 317 K CA 0.247 56.597 56.287 0.105 0.000 1.030 317 K CB -0.327 32.185 32.500 0.020 0.000 0.891 317 K HN 0.258 nan 8.250 nan 0.000 0.488 318 F N 1.074 121.018 119.950 -0.011 0.000 2.509 318 F HA 0.580 5.472 4.527 0.608 0.000 0.334 318 F C 0.072 175.890 175.800 0.029 0.000 1.060 318 F CA -1.463 56.553 58.000 0.027 0.000 0.997 318 F CB 0.774 39.800 39.000 0.043 0.000 1.271 318 F HN 0.247 nan 8.300 nan 0.000 0.488 319 K N 1.157 121.551 120.400 -0.009 0.000 2.827 319 K HA 0.553 5.229 4.320 0.593 0.000 0.222 319 K C -0.072 176.430 176.600 -0.164 0.000 1.114 319 K CA 0.151 56.365 56.287 -0.120 0.000 1.206 319 K CB 0.065 32.566 32.500 0.003 0.000 1.035 319 K HN 1.158 nan 8.250 nan 0.000 0.464 320 G N 1.257 109.786 108.800 -0.452 0.000 2.570 320 G HA2 -0.115 4.200 3.960 0.593 0.000 0.686 320 G HA3 -0.115 4.200 3.960 0.593 0.000 0.686 320 G C -3.017 172.050 174.900 0.278 0.000 1.257 320 G CA -1.274 43.704 45.100 -0.203 0.000 0.846 320 G HN 0.017 nan 8.290 nan 0.000 0.627 321 P HA 0.405 nan 4.420 nan 0.000 0.271 321 P C 1.092 178.378 177.300 -0.023 0.000 1.216 321 P CA 1.672 64.954 63.100 0.303 0.000 0.776 321 P CB 1.017 32.885 31.700 0.281 0.000 0.881 322 G N 1.683 110.281 108.800 -0.337 0.000 2.159 322 G HA2 -0.229 4.086 3.960 0.593 0.000 0.256 322 G HA3 -0.229 4.086 3.960 0.593 0.000 0.256 322 G C -0.029 174.768 174.900 -0.170 0.000 0.977 322 G CA 0.298 44.911 45.100 -0.811 0.000 0.652 322 G HN 0.734 nan 8.290 nan 0.000 0.531 323 D N 0.529 120.998 120.400 0.116 0.000 2.308 323 D HA 0.529 5.524 4.640 0.593 0.000 0.251 323 D C 1.461 177.948 176.300 0.311 0.000 1.127 323 D CA 0.636 54.757 54.000 0.201 0.000 0.876 323 D CB 0.848 41.809 40.800 0.268 0.000 1.176 323 D HN 0.304 nan 8.370 nan 0.000 0.446 324 T N -0.064 114.647 114.554 0.261 0.000 3.228 324 T HA 0.102 4.808 4.350 0.593 0.000 0.278 324 T C 1.537 176.458 174.700 0.367 0.000 1.014 324 T CA -0.058 62.267 62.100 0.376 0.000 0.904 324 T CB -0.065 68.936 68.868 0.222 0.000 1.110 324 T HN 0.200 nan 8.240 nan 0.000 0.541 325 S N 2.236 118.103 115.700 0.278 0.000 2.400 325 S HA -0.120 4.705 4.470 0.593 0.000 0.232 325 S C 1.638 176.344 174.600 0.176 0.000 1.025 325 S CA 1.082 59.402 58.200 0.200 0.000 0.993 325 S CB -0.515 62.784 63.200 0.164 0.000 0.808 325 S HN 0.625 nan 8.310 nan 0.000 0.478 326 N N 0.225 119.040 118.700 0.191 0.000 2.383 326 N HA 0.179 5.274 4.740 0.593 0.000 0.192 326 N C -0.905 174.465 175.510 -0.233 0.000 1.141 326 N CA 0.294 53.338 53.050 -0.010 0.000 0.851 326 N CB 0.051 38.517 38.487 -0.036 0.000 0.976 326 N HN 0.370 nan 8.380 nan 0.000 0.465 327 F N 0.300 120.329 119.950 0.132 0.000 2.561 327 F HA 0.308 5.184 4.527 0.582 0.000 0.321 327 F C 0.806 176.678 175.800 0.119 0.000 1.065 327 F CA -1.085 57.008 58.000 0.155 0.000 0.934 327 F CB 1.393 40.523 39.000 0.215 0.000 1.215 327 F HN -0.241 nan 8.300 nan 0.000 0.471 328 D N 0.917 121.483 120.400 0.277 0.000 2.377 328 D HA 0.113 5.108 4.640 0.593 0.000 0.245 328 D C -0.710 175.607 176.300 0.028 0.000 1.196 328 D CA 0.034 54.073 54.000 0.065 0.000 0.962 328 D CB 0.779 41.524 40.800 -0.092 0.000 1.127 328 D HN 0.399 nan 8.370 nan 0.000 0.471 329 D N 0.015 120.352 120.400 -0.105 0.000 2.264 329 D HA 0.284 5.279 4.640 0.593 0.000 0.249 329 D C -0.530 175.604 176.300 -0.276 0.000 1.070 329 D CA 0.165 54.130 54.000 -0.058 0.000 0.912 329 D CB 0.872 41.661 40.800 -0.017 0.000 1.193 329 D HN 0.245 nan 8.370 nan 0.000 0.427 330 Y N -0.295 120.040 120.300 0.058 0.000 2.524 330 Y HA 0.136 5.041 4.550 0.591 0.000 0.347 330 Y C 0.172 176.092 175.900 0.034 0.000 1.005 330 Y CA -1.192 56.934 58.100 0.043 0.000 1.025 330 Y CB 1.410 39.893 38.460 0.038 0.000 1.275 330 Y HN 0.255 nan 8.280 nan 0.000 0.460 331 E N 1.159 121.466 120.200 0.179 0.000 2.415 331 E HA 0.104 4.810 4.350 0.593 0.000 0.263 331 E C -0.927 175.737 176.600 0.107 0.000 0.995 331 E CA -0.438 56.028 56.400 0.110 0.000 0.915 331 E CB 0.610 30.360 29.700 0.083 0.000 0.951 331 E HN 0.257 nan 8.360 nan 0.000 0.449 332 E N 2.544 122.792 120.200 0.081 0.000 2.316 332 E HA 0.100 4.806 4.350 0.593 0.000 0.275 332 E C -0.646 175.984 176.600 0.050 0.000 1.029 332 E CA -0.242 56.197 56.400 0.065 0.000 0.871 332 E CB 1.233 30.967 29.700 0.057 0.000 1.022 332 E HN 0.566 nan 8.360 nan 0.000 0.418 333 E N 2.356 122.581 120.200 0.040 0.000 2.183 333 E HA 0.135 4.841 4.350 0.593 0.000 0.271 333 E C -0.861 175.758 176.600 0.032 0.000 0.919 333 E CA -0.654 55.765 56.400 0.032 0.000 0.781 333 E CB 0.729 30.442 29.700 0.021 0.000 1.140 333 E HN 0.087 nan 8.360 nan 0.000 0.402 334 E N 3.625 123.844 120.200 0.032 0.000 2.360 334 E HA 0.118 4.824 4.350 0.593 0.000 0.269 334 E C -0.003 176.619 176.600 0.037 0.000 1.022 334 E CA -0.198 56.223 56.400 0.036 0.000 0.887 334 E CB 0.489 30.208 29.700 0.033 0.000 0.990 334 E HN 0.433 nan 8.360 nan 0.000 0.426 335 I N 4.595 125.195 120.570 0.049 0.000 2.281 335 I HA 0.101 4.627 4.170 0.593 0.000 0.293 335 I C 0.666 176.820 176.117 0.063 0.000 1.085 335 I CA -0.408 60.929 61.300 0.061 0.000 1.257 335 I CB -0.375 37.682 38.000 0.094 0.000 1.430 335 I HN 0.234 nan 8.210 nan 0.000 0.489 336 R N 5.698 126.227 120.500 0.049 0.000 2.589 336 R HA 0.745 5.441 4.340 0.593 0.000 0.293 336 R C -1.213 175.116 176.300 0.049 0.000 0.963 336 R CA -0.794 55.334 56.100 0.046 0.000 0.905 336 R CB 1.797 32.116 30.300 0.032 0.000 1.144 336 R HN 0.187 nan 8.270 nan 0.000 0.459 337 V N 1.473 121.420 119.914 0.056 0.000 2.376 337 V HA 0.184 4.660 4.120 0.593 0.000 0.287 337 V C 0.639 176.758 176.094 0.042 0.000 1.015 337 V CA -0.801 61.533 62.300 0.057 0.000 0.834 337 V CB 1.387 33.262 31.823 0.085 0.000 1.001 337 V HN 0.939 nan 8.190 nan 0.000 0.428 338 S N 3.265 118.983 115.700 0.029 0.000 2.572 338 S HA 0.228 5.054 4.470 0.593 0.000 0.267 338 S C 1.301 175.918 174.600 0.029 0.000 1.361 338 S CA -0.094 58.121 58.200 0.025 0.000 1.009 338 S CB 0.337 63.547 63.200 0.018 0.000 0.888 338 S HN 0.566 nan 8.310 nan 0.000 0.553 339 I N 1.502 122.087 120.570 0.026 0.000 2.928 339 I HA 0.022 4.548 4.170 0.593 0.000 0.266 339 I C 0.562 176.695 176.117 0.026 0.000 1.234 339 I CA 0.332 61.648 61.300 0.027 0.000 1.483 339 I CB -0.298 37.715 38.000 0.022 0.000 1.097 339 I HN 0.398 nan 8.210 nan 0.000 0.455 340 N N 1.690 120.404 118.700 0.024 0.000 2.384 340 N HA 0.205 5.300 4.740 0.593 0.000 0.301 340 N C -0.559 174.966 175.510 0.025 0.000 1.133 340 N CA -0.484 52.581 53.050 0.024 0.000 0.853 340 N CB 1.785 40.284 38.487 0.020 0.000 1.241 340 N HN 0.101 nan 8.380 nan 0.000 0.502 341 E N 1.174 121.391 120.200 0.029 0.000 2.344 341 E HA 0.014 4.720 4.350 0.593 0.000 0.270 341 E C 0.234 176.853 176.600 0.031 0.000 1.021 341 E CA -0.234 56.185 56.400 0.033 0.000 0.887 341 E CB 0.606 30.330 29.700 0.039 0.000 0.997 341 E HN 0.286 nan 8.360 nan 0.000 0.429 342 K N 2.692 123.110 120.400 0.030 0.000 2.141 342 K HA 0.085 4.761 4.320 0.593 0.000 0.202 342 K C 0.531 177.168 176.600 0.061 0.000 1.045 342 K CA 0.571 56.879 56.287 0.034 0.000 0.971 342 K CB 0.285 32.795 32.500 0.017 0.000 0.795 342 K HN 0.471 nan 8.250 nan 0.000 0.459 343 C N 1.214 120.580 119.300 0.110 0.000 3.359 343 C HA 0.352 5.167 4.460 0.593 0.000 0.194 343 C C 1.655 176.761 174.990 0.194 0.000 1.659 343 C CA -1.177 57.941 59.018 0.166 0.000 1.338 343 C CB -0.217 27.723 27.740 0.332 0.000 2.109 343 C HN 0.525 nan 8.230 nan 0.000 0.518 344 G N 2.299 111.164 108.800 0.108 0.000 2.587 344 G HA2 -0.209 4.106 3.960 0.593 0.000 0.217 344 G HA3 -0.209 4.106 3.960 0.593 0.000 0.217 344 G C 1.762 176.699 174.900 0.062 0.000 1.240 344 G CA 1.003 46.161 45.100 0.096 0.000 0.794 344 G HN 0.512 nan 8.290 nan 0.000 0.580 345 K N 0.852 121.257 120.400 0.008 0.000 2.034 345 K HA -0.169 4.507 4.320 0.593 0.000 0.214 345 K C 2.320 178.861 176.600 -0.099 0.000 1.051 345 K CA 1.843 58.109 56.287 -0.034 0.000 0.931 345 K CB -0.774 31.698 32.500 -0.047 0.000 0.715 345 K HN 0.384 nan 8.250 nan 0.000 0.446 346 E N -0.140 119.938 120.200 -0.202 0.000 2.130 346 E HA -0.143 4.562 4.350 0.593 0.000 0.196 346 E C 1.199 177.409 176.600 -0.651 0.000 0.998 346 E CA 1.266 57.369 56.400 -0.496 0.000 0.806 346 E CB -0.203 29.045 29.700 -0.754 0.000 0.738 346 E HN 0.334 nan 8.360 nan 0.000 0.459 347 F N -0.302 119.643 119.950 -0.008 0.000 2.708 347 F HA 0.222 5.104 4.527 0.592 0.000 0.300 347 F C 1.584 177.428 175.800 0.073 0.000 1.118 347 F CA -0.147 57.868 58.000 0.026 0.000 1.307 347 F CB 0.018 38.986 39.000 -0.053 0.000 0.986 347 F HN -0.081 nan 8.300 nan 0.000 0.522 348 S N 0.283 116.062 115.700 0.133 0.000 2.374 348 S HA -0.308 4.518 4.470 0.593 0.000 0.227 348 S C 1.778 176.452 174.600 0.123 0.000 1.037 348 S CA 1.778 60.045 58.200 0.112 0.000 1.024 348 S CB -0.677 62.551 63.200 0.048 0.000 0.861 348 S HN 0.708 nan 8.310 nan 0.000 0.456 349 E N 0.071 120.335 120.200 0.108 0.000 2.427 349 E HA 0.091 4.796 4.350 0.593 0.000 0.196 349 E C 0.697 177.365 176.600 0.114 0.000 1.028 349 E CA -0.309 56.134 56.400 0.071 0.000 0.864 349 E CB -0.349 29.354 29.700 0.006 0.000 0.813 349 E HN 0.528 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.996 119.950 0.077 0.000 2.286 350 F HA 0.000 4.882 4.527 0.592 0.000 0.279 350 F CA 0.000 58.047 58.000 0.079 0.000 1.383 350 F CB 0.000 39.070 39.000 0.117 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574