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 2uzv_1_A 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 KDGVNDIKNH 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 0.000 176.165 176.094 0.119 0.000 1.182 15 V CA 0.000 62.327 62.300 0.044 0.000 1.235 15 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 16 K N 1.140 121.579 120.400 0.065 0.000 2.288 16 K HA -0.060 4.588 4.320 0.547 0.000 0.201 16 K C 1.648 178.288 176.600 0.067 0.000 1.048 16 K CA 1.935 58.255 56.287 0.056 0.000 0.956 16 K CB 0.016 32.531 32.500 0.025 0.000 0.746 16 K HN 0.612 nan 8.250 nan 0.000 0.461 17 E N -0.956 119.294 120.200 0.082 0.000 2.122 17 E HA -0.010 4.669 4.350 0.547 0.000 0.190 17 E C 1.523 178.183 176.600 0.100 0.000 0.977 17 E CA 0.762 57.206 56.400 0.074 0.000 0.820 17 E CB -0.363 29.378 29.700 0.068 0.000 0.770 17 E HN 0.292 nan 8.360 nan 0.000 0.462 18 F N 0.976 120.926 119.950 0.000 0.000 2.084 18 F HA -0.158 4.694 4.527 0.541 0.000 0.296 18 F C 1.581 177.415 175.800 0.056 0.000 1.111 18 F CA 1.005 59.014 58.000 0.015 0.000 1.224 18 F CB -0.179 38.801 39.000 -0.033 0.000 0.991 18 F HN -0.049 nan 8.300 nan 0.000 0.471 19 L N 1.038 122.381 121.223 0.200 0.000 1.971 19 L HA -0.210 4.459 4.340 0.547 0.000 0.215 19 L C 2.835 179.675 176.870 -0.051 0.000 1.072 19 L CA 2.094 56.980 54.840 0.078 0.000 0.758 19 L CB -2.009 40.121 42.059 0.118 0.000 0.889 19 L HN 0.289 nan 8.230 nan 0.000 0.433 20 A N -0.350 122.458 122.820 -0.019 0.000 1.870 20 A HA -0.342 4.306 4.320 0.547 0.000 0.219 20 A C 2.313 179.867 177.584 -0.051 0.000 1.224 20 A CA 2.590 54.610 52.037 -0.027 0.000 0.650 20 A CB -0.705 18.290 19.000 -0.008 0.000 0.836 20 A HN 0.470 nan 8.150 nan 0.000 0.454 21 K N -0.458 119.896 120.400 -0.077 0.000 2.020 21 K HA -0.147 4.502 4.320 0.547 0.000 0.212 21 K C 2.318 178.854 176.600 -0.107 0.000 1.050 21 K CA 1.451 57.685 56.287 -0.089 0.000 0.929 21 K CB -0.476 31.956 32.500 -0.114 0.000 0.714 21 K HN 0.481 nan 8.250 nan 0.000 0.443 22 A N 1.842 124.535 122.820 -0.212 0.000 1.940 22 A HA -0.231 4.418 4.320 0.547 0.000 0.219 22 A C 2.100 179.678 177.584 -0.010 0.000 1.176 22 A CA 1.758 53.716 52.037 -0.132 0.000 0.631 22 A CB -0.441 18.441 19.000 -0.197 0.000 0.814 22 A HN 0.270 nan 8.150 nan 0.000 0.446 23 K N -0.164 120.209 120.400 -0.045 0.000 2.097 23 K HA -0.184 4.465 4.320 0.547 0.000 0.206 23 K C 1.820 178.478 176.600 0.097 0.000 1.049 23 K CA 1.637 57.933 56.287 0.014 0.000 0.933 23 K CB -0.150 32.335 32.500 -0.025 0.000 0.717 23 K HN 0.676 nan 8.250 nan 0.000 0.442 24 E N 0.171 120.397 120.200 0.044 0.000 2.150 24 E HA -0.191 4.487 4.350 0.547 0.000 0.193 24 E C 1.559 178.192 176.600 0.055 0.000 0.985 24 E CA 1.267 57.693 56.400 0.042 0.000 0.814 24 E CB -0.019 29.690 29.700 0.015 0.000 0.752 24 E HN 0.377 nan 8.360 nan 0.000 0.466 25 D N 0.356 120.800 120.400 0.074 0.000 2.123 25 D HA -0.163 4.805 4.640 0.547 0.000 0.200 25 D C 1.709 178.081 176.300 0.120 0.000 0.976 25 D CA 0.585 54.634 54.000 0.082 0.000 0.831 25 D CB -0.121 40.732 40.800 0.088 0.000 0.974 25 D HN 0.092 nan 8.370 nan 0.000 0.469 26 F N 0.543 120.522 119.950 0.048 0.000 2.095 26 F HA -0.132 4.726 4.527 0.550 0.000 0.298 26 F C 1.800 177.676 175.800 0.128 0.000 1.104 26 F CA 0.994 59.039 58.000 0.077 0.000 1.232 26 F CB -0.441 38.561 39.000 0.003 0.000 0.987 26 F HN 0.010 nan 8.300 nan 0.000 0.475 27 L N 0.867 122.032 121.223 -0.096 0.000 2.046 27 L HA -0.202 4.466 4.340 0.547 0.000 0.208 27 L C 2.433 179.262 176.870 -0.070 0.000 1.077 27 L CA 1.604 56.371 54.840 -0.121 0.000 0.747 27 L CB -1.216 40.861 42.059 0.029 0.000 0.896 27 L HN 0.067 nan 8.230 nan 0.000 0.432 28 K N 0.069 120.446 120.400 -0.038 0.000 1.991 28 K HA -0.197 4.451 4.320 0.547 0.000 0.212 28 K C 2.061 178.624 176.600 -0.062 0.000 1.049 28 K CA 1.596 57.865 56.287 -0.031 0.000 0.932 28 K CB -0.374 32.120 32.500 -0.009 0.000 0.717 28 K HN 0.334 nan 8.250 nan 0.000 0.441 29 K N -0.169 120.189 120.400 -0.069 0.000 2.097 29 K HA -0.145 4.503 4.320 0.547 0.000 0.206 29 K C 1.950 178.467 176.600 -0.139 0.000 1.049 29 K CA 1.081 57.321 56.287 -0.078 0.000 0.933 29 K CB -0.191 32.296 32.500 -0.022 0.000 0.717 29 K HN 0.369 nan 8.250 nan 0.000 0.442 30 W N 2.402 123.429 121.300 -0.454 0.000 2.358 30 W HA -0.184 4.803 4.660 0.545 0.000 0.303 30 W C 0.986 177.342 176.519 -0.272 0.000 1.208 30 W CA 1.524 58.561 57.345 -0.514 0.000 1.274 30 W CB 0.078 28.907 29.460 -1.052 0.000 1.138 30 W HN 0.133 nan 8.180 nan 0.000 0.515 31 E N -0.248 119.803 120.200 -0.249 0.000 2.216 31 E HA -0.099 4.580 4.350 0.547 0.000 0.192 31 E C 0.127 176.590 176.600 -0.229 0.000 0.988 31 E CA 0.598 56.851 56.400 -0.245 0.000 0.834 31 E CB -0.081 29.581 29.700 -0.064 0.000 0.772 31 E HN 0.142 nan 8.360 nan 0.000 0.479 32 N N 1.622 120.211 118.700 -0.186 0.000 2.813 32 N HA 0.167 5.236 4.740 0.547 0.000 0.282 32 N C -2.673 172.750 175.510 -0.145 0.000 1.748 32 N CA -0.931 52.033 53.050 -0.143 0.000 0.860 32 N CB 1.096 39.531 38.487 -0.087 0.000 1.204 32 N HN 0.070 nan 8.380 nan 0.000 0.490 33 P HA 0.076 nan 4.420 nan 0.000 0.268 33 P C -0.194 177.035 177.300 -0.119 0.000 1.205 33 P CA -0.122 62.875 63.100 -0.171 0.000 0.771 33 P CB 0.996 32.555 31.700 -0.235 0.000 0.858 34 A N 3.251 126.015 122.820 -0.094 0.000 2.322 34 A HA 0.349 4.998 4.320 0.547 0.000 0.269 34 A C 0.219 177.763 177.584 -0.067 0.000 1.094 34 A CA -0.143 51.857 52.037 -0.060 0.000 0.807 34 A CB 0.234 19.211 19.000 -0.038 0.000 1.047 34 A HN 0.632 nan 8.150 nan 0.000 0.487 35 Q N -0.411 119.373 119.800 -0.026 0.000 2.587 35 Q HA 0.270 4.939 4.340 0.547 0.000 0.293 35 Q C -0.588 175.441 176.000 0.048 0.000 1.083 35 Q CA -1.139 54.661 55.803 -0.005 0.000 0.792 35 Q CB 1.451 30.194 28.738 0.009 0.000 1.484 35 Q HN 0.913 nan 8.270 nan 0.000 0.446 36 N N 0.785 119.540 118.700 0.092 0.000 2.837 36 N HA -0.210 4.858 4.740 0.547 0.000 0.293 36 N C -0.020 175.512 175.510 0.036 0.000 1.035 36 N CA 1.127 54.233 53.050 0.094 0.000 0.831 36 N CB -0.321 38.211 38.487 0.076 0.000 0.957 36 N HN 0.633 nan 8.380 nan 0.000 0.594 37 T N -1.063 113.548 114.554 0.095 0.000 3.105 37 T HA 0.643 5.322 4.350 0.547 0.000 0.253 37 T C 0.439 175.152 174.700 0.021 0.000 1.047 37 T CA 0.127 62.297 62.100 0.116 0.000 0.944 37 T CB 0.317 69.333 68.868 0.247 0.000 1.016 37 T HN 0.632 nan 8.240 nan 0.000 0.544 38 A N 0.505 123.179 122.820 -0.243 0.000 2.540 38 A HA 0.720 5.368 4.320 0.547 0.000 0.291 38 A C -1.895 174.874 177.584 -1.359 0.000 1.083 38 A CA -1.111 50.599 52.037 -0.545 0.000 0.650 38 A CB 0.787 19.559 19.000 -0.381 0.000 1.292 38 A HN 0.512 nan 8.150 nan 0.000 0.435 39 H N -0.635 117.862 119.070 -0.956 0.000 2.895 39 H HA 0.543 5.428 4.556 0.548 0.000 0.373 39 H C 0.852 175.693 175.328 -0.812 0.000 1.174 39 H CA -0.602 54.810 56.048 -1.060 0.000 1.144 39 H CB 1.467 30.956 29.762 -0.455 0.000 1.793 39 H HN 0.495 nan 8.280 nan 0.000 0.551 40 L N 0.853 121.798 121.223 -0.462 0.000 2.012 40 L HA -0.187 4.481 4.340 0.547 0.000 0.210 40 L C 1.788 178.681 176.870 0.039 0.000 1.073 40 L CA 2.153 56.948 54.840 -0.075 0.000 0.748 40 L CB -0.155 41.868 42.059 -0.059 0.000 0.891 40 L HN 0.871 nan 8.230 nan 0.000 0.431 41 D N -0.851 119.531 120.400 -0.031 0.000 2.384 41 D HA -0.257 4.711 4.640 0.547 0.000 0.222 41 D C 1.544 177.793 176.300 -0.084 0.000 0.976 41 D CA 0.997 54.972 54.000 -0.040 0.000 0.915 41 D CB -0.109 40.650 40.800 -0.068 0.000 0.896 41 D HN 0.558 nan 8.370 nan 0.000 0.523 42 Q N -1.012 118.705 119.800 -0.138 0.000 2.424 42 Q HA 0.135 4.803 4.340 0.547 0.000 0.204 42 Q C -0.141 175.631 176.000 -0.379 0.000 0.933 42 Q CA 0.208 55.823 55.803 -0.313 0.000 0.929 42 Q CB 0.264 28.750 28.738 -0.420 0.000 1.037 42 Q HN 0.242 nan 8.270 nan 0.000 0.511 43 F N 1.006 120.960 119.950 0.008 0.000 2.450 43 F HA 0.282 5.137 4.527 0.547 0.000 0.332 43 F C 0.209 176.029 175.800 0.032 0.000 1.093 43 F CA -1.154 56.888 58.000 0.071 0.000 1.003 43 F CB 1.431 40.485 39.000 0.091 0.000 1.151 43 F HN -0.156 nan 8.300 nan 0.000 0.474 44 E N 3.311 123.639 120.200 0.213 0.000 2.156 44 E HA 0.254 4.933 4.350 0.547 0.000 0.279 44 E C -0.465 176.219 176.600 0.141 0.000 0.965 44 E CA -0.898 55.576 56.400 0.123 0.000 0.789 44 E CB 0.980 30.718 29.700 0.062 0.000 1.098 44 E HN 0.626 nan 8.360 nan 0.000 0.397 45 R N 5.142 125.707 120.500 0.109 0.000 2.347 45 R HA 0.167 4.836 4.340 0.547 0.000 0.304 45 R C 0.158 176.502 176.300 0.073 0.000 1.072 45 R CA 0.145 56.299 56.100 0.091 0.000 0.980 45 R CB 0.451 30.798 30.300 0.077 0.000 0.986 45 R HN 0.743 nan 8.270 nan 0.000 0.448 46 I N 2.315 122.923 120.570 0.063 0.000 4.197 46 I HA 0.207 4.705 4.170 0.547 0.000 0.307 46 I C 0.167 176.307 176.117 0.038 0.000 1.236 46 I CA -0.050 61.283 61.300 0.054 0.000 1.321 46 I CB 0.457 38.495 38.000 0.065 0.000 1.309 46 I HN 0.579 nan 8.210 nan 0.000 0.450 47 K N 0.370 120.783 120.400 0.021 0.000 2.675 47 K HA 0.213 4.862 4.320 0.547 0.000 0.280 47 K C -1.391 175.213 176.600 0.008 0.000 0.993 47 K CA -0.423 55.880 56.287 0.027 0.000 0.863 47 K CB 1.664 34.184 32.500 0.034 0.000 1.438 47 K HN -0.209 nan 8.250 nan 0.000 0.389 48 T N 4.018 118.598 114.554 0.043 0.000 2.780 48 T HA 0.336 5.014 4.350 0.547 0.000 0.294 48 T C 0.806 175.553 174.700 0.079 0.000 0.949 48 T CA -0.395 61.715 62.100 0.016 0.000 1.074 48 T CB 0.394 69.286 68.868 0.039 0.000 0.910 48 T HN 0.450 nan 8.240 nan 0.000 0.501 49 L N 1.844 123.026 121.223 -0.068 0.000 2.858 49 L HA 0.489 5.157 4.340 0.547 0.000 0.251 49 L C 1.081 177.913 176.870 -0.063 0.000 1.149 49 L CA -0.437 54.392 54.840 -0.019 0.000 0.955 49 L CB 0.330 42.086 42.059 -0.505 0.000 1.289 49 L HN 0.744 nan 8.230 nan 0.000 0.542 50 G N -0.798 107.690 108.800 -0.521 0.000 2.632 50 G HA2 0.462 4.750 3.960 0.547 0.000 0.292 50 G HA3 0.462 4.750 3.960 0.547 0.000 0.292 50 G C -1.729 172.739 174.900 -0.720 0.000 1.465 50 G CA -0.162 44.523 45.100 -0.692 0.000 0.824 50 G HN -0.251 nan 8.290 nan 0.000 0.509 51 T N -1.357 112.831 114.554 -0.610 0.000 2.841 51 T HA 0.897 5.575 4.350 0.547 0.000 0.296 51 T C 0.049 174.598 174.700 -0.252 0.000 1.166 51 T CA 0.484 62.359 62.100 -0.374 0.000 1.007 51 T CB 1.756 70.438 68.868 -0.310 0.000 1.253 51 T HN 1.820 nan 8.240 nan 0.000 0.511 52 G N 0.212 108.868 108.800 -0.239 0.000 2.721 52 G HA2 0.476 4.764 3.960 0.547 0.000 0.296 52 G HA3 0.476 4.764 3.960 0.547 0.000 0.296 52 G C 0.518 175.266 174.900 -0.253 0.000 1.383 52 G CA -0.148 44.779 45.100 -0.289 0.000 0.788 52 G HN 0.618 nan 8.290 nan 0.000 0.500 53 S N -0.775 114.748 115.700 -0.295 0.000 2.474 53 S HA 0.002 4.801 4.470 0.547 0.000 0.235 53 S C 1.029 175.639 174.600 0.016 0.000 0.997 53 S CA 1.751 59.889 58.200 -0.103 0.000 0.949 53 S CB -0.345 62.861 63.200 0.011 0.000 0.766 53 S HN 0.676 nan 8.310 nan 0.000 0.517 54 F N -1.476 118.453 119.950 -0.035 0.000 2.880 54 F HA 0.701 5.556 4.527 0.547 0.000 0.328 54 F C 0.370 176.115 175.800 -0.092 0.000 1.146 54 F CA -0.708 57.261 58.000 -0.051 0.000 1.135 54 F CB 0.095 39.075 39.000 -0.033 0.000 1.151 54 F HN 0.025 nan 8.300 nan 0.000 0.523 55 G N 1.087 109.805 108.800 -0.137 0.000 2.550 55 G HA2 0.629 4.918 3.960 0.547 0.000 0.293 55 G HA3 0.629 4.918 3.960 0.547 0.000 0.293 55 G C -1.890 172.905 174.900 -0.175 0.000 1.402 55 G CA -1.131 43.893 45.100 -0.126 0.000 0.784 55 G HN 0.389 nan 8.290 nan 0.000 0.482 56 R N -1.325 119.085 120.500 -0.151 0.000 2.836 56 R HA 0.824 5.493 4.340 0.547 0.000 0.269 56 R C -1.905 174.307 176.300 -0.146 0.000 1.010 56 R CA -0.771 55.227 56.100 -0.169 0.000 0.930 56 R CB 1.812 32.031 30.300 -0.134 0.000 1.218 56 R HN 0.467 nan 8.270 nan 0.000 0.473 57 V N 2.317 122.129 119.914 -0.169 0.000 2.555 57 V HA 0.535 4.983 4.120 0.547 0.000 0.302 57 V C -0.267 175.758 176.094 -0.115 0.000 1.038 57 V CA -0.700 61.527 62.300 -0.122 0.000 0.887 57 V CB 1.780 33.534 31.823 -0.114 0.000 0.991 57 V HN 0.697 nan 8.190 nan 0.000 0.434 58 M N 4.636 124.193 119.600 -0.072 0.000 2.572 58 M HA 0.521 5.329 4.480 0.547 0.000 0.299 58 M C -0.956 175.302 176.300 -0.069 0.000 1.205 58 M CA -0.626 54.636 55.300 -0.062 0.000 0.876 58 M CB 2.518 35.107 32.600 -0.019 0.000 1.728 58 M HN 0.400 nan 8.290 nan 0.000 0.458 59 L N 2.216 123.374 121.223 -0.109 0.000 2.397 59 L HA 0.642 5.311 4.340 0.547 0.000 0.271 59 L C -1.185 175.668 176.870 -0.029 0.000 1.148 59 L CA -0.235 54.495 54.840 -0.182 0.000 0.825 59 L CB 1.151 43.046 42.059 -0.273 0.000 1.117 59 L HN 0.609 nan 8.230 nan 0.000 0.456 60 V N 4.985 124.927 119.914 0.047 0.000 3.087 60 V HA 0.446 4.894 4.120 0.547 0.000 0.306 60 V C -1.097 175.132 176.094 0.225 0.000 1.187 60 V CA -0.819 61.579 62.300 0.163 0.000 0.999 60 V CB 2.711 34.641 31.823 0.178 0.000 1.049 60 V HN 0.842 nan 8.190 nan 0.000 0.431 61 K N 2.401 122.924 120.400 0.204 0.000 2.345 61 K HA 0.514 5.163 4.320 0.547 0.000 0.255 61 K C -1.299 175.426 176.600 0.208 0.000 0.934 61 K CA -0.722 55.587 56.287 0.036 0.000 0.801 61 K CB 1.112 33.497 32.500 -0.192 0.000 1.137 61 K HN 0.873 nan 8.250 nan 0.000 0.424 62 H N 4.776 123.889 119.070 0.072 0.000 2.846 62 H HA 0.141 5.027 4.556 0.550 0.000 0.278 62 H C 0.674 175.910 175.328 -0.153 0.000 1.117 62 H CA 0.139 56.134 56.048 -0.089 0.000 1.406 62 H CB 0.530 30.368 29.762 0.127 0.000 1.445 62 H HN 0.683 nan 8.280 nan 0.000 0.469 63 M N 2.696 122.098 119.600 -0.329 0.000 2.346 63 M HA -0.156 4.652 4.480 0.547 0.000 0.263 63 M C 1.753 177.850 176.300 -0.339 0.000 1.064 63 M CA 1.336 56.464 55.300 -0.286 0.000 1.083 63 M CB 0.112 32.573 32.600 -0.232 0.000 1.399 63 M HN 0.644 nan 8.290 nan 0.000 0.435 64 E N -0.545 119.310 120.200 -0.576 0.000 2.086 64 E HA -0.093 4.585 4.350 0.547 0.000 0.190 64 E C 2.006 178.483 176.600 -0.206 0.000 0.975 64 E CA 1.932 58.099 56.400 -0.389 0.000 0.813 64 E CB -0.858 28.571 29.700 -0.453 0.000 0.768 64 E HN 0.597 nan 8.360 nan 0.000 0.457 65 T N -2.764 111.702 114.554 -0.148 0.000 3.037 65 T HA 0.325 5.004 4.350 0.547 0.000 0.252 65 T C 1.561 176.247 174.700 -0.023 0.000 1.073 65 T CA 0.754 62.859 62.100 0.008 0.000 1.091 65 T CB 0.228 69.202 68.868 0.178 0.000 0.935 65 T HN 0.369 nan 8.240 nan 0.000 0.488 66 G N 1.732 110.489 108.800 -0.071 0.000 2.147 66 G HA2 -0.218 4.070 3.960 0.547 0.000 0.244 66 G HA3 -0.218 4.070 3.960 0.547 0.000 0.244 66 G C -0.167 174.643 174.900 -0.151 0.000 1.005 66 G CA -0.119 44.918 45.100 -0.105 0.000 0.713 66 G HN 0.618 nan 8.290 nan 0.000 0.515 67 N N 0.397 119.029 118.700 -0.113 0.000 2.515 67 N HA 0.401 5.469 4.740 0.547 0.000 0.279 67 N C -0.183 175.092 175.510 -0.392 0.000 1.164 67 N CA -0.161 52.748 53.050 -0.235 0.000 0.982 67 N CB 0.462 38.763 38.487 -0.310 0.000 1.170 67 N HN 0.299 nan 8.380 nan 0.000 0.474 68 H N 1.366 120.294 119.070 -0.238 0.000 2.467 68 H HA 0.310 5.194 4.556 0.546 0.000 0.326 68 H C -0.567 174.604 175.328 -0.262 0.000 1.094 68 H CA 0.092 56.041 56.048 -0.165 0.000 1.253 68 H CB 0.779 30.472 29.762 -0.115 0.000 1.439 68 H HN 0.463 nan 8.280 nan 0.000 0.479 69 Y N -0.151 120.287 120.300 0.230 0.000 2.633 69 Y HA 0.497 5.372 4.550 0.541 0.000 0.339 69 Y C -0.036 175.930 175.900 0.111 0.000 1.045 69 Y CA -1.090 57.138 58.100 0.213 0.000 1.098 69 Y CB 1.500 40.102 38.460 0.236 0.000 1.296 69 Y HN 0.658 nan 8.280 nan 0.000 0.494 70 A N 2.252 125.273 122.820 0.335 0.000 2.288 70 A HA 0.716 5.364 4.320 0.547 0.000 0.320 70 A C -0.896 176.745 177.584 0.094 0.000 1.217 70 A CA -0.622 51.523 52.037 0.182 0.000 0.840 70 A CB 0.497 19.630 19.000 0.222 0.000 1.179 70 A HN 0.770 nan 8.150 nan 0.000 0.504 71 M N 3.175 122.784 119.600 0.014 0.000 2.253 71 M HA 0.455 5.263 4.480 0.547 0.000 0.314 71 M C -0.796 175.490 176.300 -0.024 0.000 1.019 71 M CA -0.425 54.849 55.300 -0.045 0.000 0.932 71 M CB 1.353 33.884 32.600 -0.115 0.000 1.606 71 M HN 0.656 nan 8.290 nan 0.000 0.430 72 K N 6.138 126.523 120.400 -0.025 0.000 2.316 72 K HA 0.519 5.168 4.320 0.547 0.000 0.267 72 K C -1.616 174.928 176.600 -0.094 0.000 1.025 72 K CA -0.437 55.823 56.287 -0.045 0.000 0.896 72 K CB 0.798 33.286 32.500 -0.019 0.000 1.124 72 K HN 0.762 nan 8.250 nan 0.000 0.451 73 I N 5.414 125.909 120.570 -0.124 0.000 2.315 73 I HA 0.194 4.692 4.170 0.547 0.000 0.291 73 I C -0.855 175.104 176.117 -0.263 0.000 1.006 73 I CA -0.991 60.145 61.300 -0.272 0.000 1.265 73 I CB 1.034 38.941 38.000 -0.155 0.000 1.387 73 I HN 0.358 nan 8.210 nan 0.000 0.475 74 L N 6.161 127.159 121.223 -0.375 0.000 2.305 74 L HA 0.334 5.002 4.340 0.547 0.000 0.284 74 L C 0.011 176.699 176.870 -0.304 0.000 1.013 74 L CA -0.375 54.333 54.840 -0.220 0.000 0.819 74 L CB 1.189 43.138 42.059 -0.183 0.000 1.227 74 L HN 0.452 nan 8.230 nan 0.000 0.417 75 D N 3.248 123.561 120.400 -0.146 0.000 2.338 75 D HA 0.029 4.997 4.640 0.547 0.000 0.255 75 D C 0.957 177.139 176.300 -0.197 0.000 1.237 75 D CA 0.133 54.039 54.000 -0.156 0.000 0.883 75 D CB 0.953 41.722 40.800 -0.051 0.000 1.087 75 D HN 0.457 nan 8.370 nan 0.000 0.485 76 K N 2.422 122.628 120.400 -0.323 0.000 2.152 76 K HA -0.191 4.457 4.320 0.547 0.000 0.206 76 K C 1.739 178.299 176.600 -0.066 0.000 1.048 76 K CA 1.199 57.260 56.287 -0.378 0.000 0.933 76 K CB 0.251 32.439 32.500 -0.519 0.000 0.721 76 K HN 0.545 nan 8.250 nan 0.000 0.447 77 Q N 0.279 120.050 119.800 -0.047 0.000 2.187 77 Q HA -0.054 4.614 4.340 0.547 0.000 0.199 77 Q C 1.699 177.703 176.000 0.007 0.000 0.957 77 Q CA 0.966 56.772 55.803 0.005 0.000 0.857 77 Q CB 0.197 28.935 28.738 -0.000 0.000 0.929 77 Q HN 0.204 nan 8.270 nan 0.000 0.453 78 K N -0.008 120.393 120.400 0.002 0.000 2.155 78 K HA -0.057 4.592 4.320 0.547 0.000 0.203 78 K C 1.965 178.553 176.600 -0.021 0.000 1.052 78 K CA 0.883 57.194 56.287 0.041 0.000 0.948 78 K CB 0.126 32.692 32.500 0.111 0.000 0.728 78 K HN 0.026 nan 8.250 nan 0.000 0.448 79 V N 1.006 120.847 119.914 -0.122 0.000 2.427 79 V HA -0.188 4.261 4.120 0.547 0.000 0.248 79 V C 2.197 178.222 176.094 -0.116 0.000 1.051 79 V CA 1.319 63.440 62.300 -0.299 0.000 1.048 79 V CB -0.156 31.555 31.823 -0.188 0.000 0.666 79 V HN 0.061 nan 8.190 nan 0.000 0.456 80 V N -0.364 119.550 119.914 0.000 0.000 2.323 80 V HA -0.210 4.238 4.120 0.547 0.000 0.244 80 V C 2.391 178.472 176.094 -0.023 0.000 1.041 80 V CA 1.812 64.106 62.300 -0.010 0.000 1.025 80 V CB -0.620 31.216 31.823 0.022 0.000 0.656 80 V HN 0.497 nan 8.190 nan 0.000 0.451 81 K N -0.049 120.349 120.400 -0.004 0.000 2.103 81 K HA -0.099 4.549 4.320 0.547 0.000 0.207 81 K C 1.723 178.331 176.600 0.013 0.000 1.048 81 K CA 1.311 57.603 56.287 0.008 0.000 0.930 81 K CB -0.208 32.307 32.500 0.025 0.000 0.716 81 K HN 0.368 nan 8.250 nan 0.000 0.444 82 L N 0.623 121.851 121.223 0.008 0.000 2.611 82 L HA 0.084 4.752 4.340 0.547 0.000 0.229 82 L C -0.271 176.604 176.870 0.009 0.000 1.137 82 L CA -0.015 54.847 54.840 0.038 0.000 0.901 82 L CB -0.110 42.012 42.059 0.105 0.000 1.098 82 L HN 0.119 nan 8.230 nan 0.000 0.456 83 K N 1.188 121.567 120.400 -0.036 0.000 3.393 83 K HA -0.191 4.457 4.320 0.547 0.000 0.272 83 K C 0.032 176.576 176.600 -0.093 0.000 1.004 83 K CA 0.144 56.392 56.287 -0.064 0.000 0.764 83 K CB -0.810 31.663 32.500 -0.045 0.000 1.373 83 K HN 0.309 nan 8.250 nan 0.000 0.458 84 Q N -0.595 119.130 119.800 -0.124 0.000 2.110 84 Q HA 0.228 4.896 4.340 0.547 0.000 0.232 84 Q C 1.308 177.267 176.000 -0.068 0.000 0.810 84 Q CA -0.069 55.673 55.803 -0.101 0.000 1.083 84 Q CB 0.399 29.011 28.738 -0.211 0.000 1.193 84 Q HN 0.469 nan 8.270 nan 0.000 0.471 85 I N 0.309 120.813 120.570 -0.109 0.000 2.090 85 I HA -0.294 4.205 4.170 0.547 0.000 0.236 85 I C 2.328 178.420 176.117 -0.041 0.000 1.064 85 I CA 1.384 62.601 61.300 -0.138 0.000 1.324 85 I CB -0.007 37.772 38.000 -0.369 0.000 1.044 85 I HN 0.174 nan 8.210 nan 0.000 0.399 86 E N 0.873 121.026 120.200 -0.079 0.000 2.049 86 E HA -0.275 4.404 4.350 0.547 0.000 0.198 86 E C 2.081 178.776 176.600 0.158 0.000 1.007 86 E CA 1.936 58.338 56.400 0.004 0.000 0.809 86 E CB -0.347 29.324 29.700 -0.047 0.000 0.749 86 E HN 0.508 nan 8.360 nan 0.000 0.450 87 H N -1.376 117.764 119.070 0.118 0.000 2.321 87 H HA -0.136 4.751 4.556 0.550 0.000 0.295 87 H C 2.072 177.514 175.328 0.190 0.000 1.102 87 H CA 1.473 57.628 56.048 0.179 0.000 1.266 87 H CB -0.073 29.825 29.762 0.226 0.000 1.363 87 H HN 0.196 nan 8.280 nan 0.000 0.492 88 T N 0.892 115.625 114.554 0.299 0.000 2.746 88 T HA -0.103 4.576 4.350 0.547 0.000 0.267 88 T C 2.149 177.062 174.700 0.354 0.000 1.039 88 T CA 0.824 63.104 62.100 0.300 0.000 1.142 88 T CB -0.168 68.860 68.868 0.268 0.000 0.866 88 T HN 0.219 nan 8.240 nan 0.000 0.444 89 L N 1.028 122.438 121.223 0.311 0.000 2.141 89 L HA -0.092 4.576 4.340 0.547 0.000 0.209 89 L C 2.571 179.568 176.870 0.211 0.000 1.094 89 L CA 0.844 55.843 54.840 0.265 0.000 0.763 89 L CB -0.597 41.563 42.059 0.169 0.000 0.908 89 L HN 0.239 nan 8.230 nan 0.000 0.437 90 N N 0.301 119.152 118.700 0.253 0.000 2.080 90 N HA -0.227 4.841 4.740 0.547 0.000 0.189 90 N C 1.727 177.416 175.510 0.298 0.000 1.036 90 N CA 1.444 54.671 53.050 0.294 0.000 0.846 90 N CB -0.202 38.477 38.487 0.321 0.000 1.015 90 N HN 0.379 nan 8.380 nan 0.000 0.423 91 E N 1.196 121.571 120.200 0.293 0.000 2.048 91 E HA -0.250 4.428 4.350 0.547 0.000 0.202 91 E C 1.928 178.649 176.600 0.202 0.000 1.021 91 E CA 1.478 58.052 56.400 0.290 0.000 0.825 91 E CB 0.022 29.891 29.700 0.282 0.000 0.756 91 E HN 0.046 nan 8.360 nan 0.000 0.454 92 K N 0.840 121.325 120.400 0.142 0.000 2.026 92 K HA -0.198 4.450 4.320 0.547 0.000 0.208 92 K C 2.340 178.916 176.600 -0.039 0.000 1.048 92 K CA 1.628 57.890 56.287 -0.041 0.000 0.929 92 K CB -0.359 31.916 32.500 -0.375 0.000 0.713 92 K HN 0.118 nan 8.250 nan 0.000 0.439 93 R N 0.363 120.871 120.500 0.014 0.000 2.105 93 R HA -0.066 4.603 4.340 0.547 0.000 0.239 93 R C 2.367 178.808 176.300 0.235 0.000 1.135 93 R CA 1.375 57.487 56.100 0.020 0.000 0.967 93 R CB -0.133 30.134 30.300 -0.054 0.000 0.861 93 R HN 0.217 nan 8.270 nan 0.000 0.442 94 I N 0.195 120.981 120.570 0.360 0.000 2.406 94 I HA -0.218 4.280 4.170 0.547 0.000 0.249 94 I C 2.041 178.313 176.117 0.259 0.000 1.122 94 I CA 0.730 62.310 61.300 0.467 0.000 1.431 94 I CB -0.067 38.204 38.000 0.452 0.000 1.087 94 I HN 0.198 nan 8.210 nan 0.000 0.424 95 L N 0.657 121.928 121.223 0.081 0.000 2.156 95 L HA -0.193 4.475 4.340 0.547 0.000 0.208 95 L C 2.539 179.407 176.870 -0.003 0.000 1.095 95 L CA 1.113 55.918 54.840 -0.058 0.000 0.770 95 L CB -0.479 41.497 42.059 -0.138 0.000 0.914 95 L HN 0.386 nan 8.230 nan 0.000 0.439 96 Q N -0.227 119.580 119.800 0.011 0.000 2.436 96 Q HA -0.015 4.654 4.340 0.547 0.000 0.209 96 Q C 1.524 177.552 176.000 0.046 0.000 0.965 96 Q CA 1.315 57.111 55.803 -0.011 0.000 0.910 96 Q CB -0.131 28.572 28.738 -0.059 0.000 0.980 96 Q HN 0.303 nan 8.270 nan 0.000 0.491 97 A N 0.292 123.198 122.820 0.144 0.000 2.259 97 A HA 0.400 5.049 4.320 0.547 0.000 0.213 97 A C 0.784 178.608 177.584 0.401 0.000 1.209 97 A CA 0.217 52.387 52.037 0.221 0.000 0.910 97 A CB 0.271 19.379 19.000 0.179 0.000 0.946 97 A HN 0.285 nan 8.150 nan 0.000 0.497 98 V N -1.422 118.709 119.914 0.361 0.000 3.262 98 V HA 0.628 5.077 4.120 0.547 0.000 0.313 98 V C -0.317 175.938 176.094 0.268 0.000 1.070 98 V CA -0.858 61.673 62.300 0.385 0.000 1.049 98 V CB 1.414 33.433 31.823 0.326 0.000 1.157 98 V HN 0.384 nan 8.190 nan 0.000 0.454 99 N N 0.231 119.119 118.700 0.313 0.000 2.864 99 N HA 0.391 5.460 4.740 0.547 0.000 0.247 99 N C -2.312 173.220 175.510 0.037 0.000 1.071 99 N CA -0.193 52.945 53.050 0.146 0.000 1.056 99 N CB 2.115 40.688 38.487 0.142 0.000 1.661 99 N HN 0.789 nan 8.380 nan 0.000 0.570 100 F N 4.316 124.101 119.950 -0.276 0.000 2.708 100 F HA 0.447 5.280 4.527 0.510 0.000 0.309 100 F C -1.800 173.771 175.800 -0.382 0.000 1.120 100 F CA -1.273 56.473 58.000 -0.424 0.000 0.978 100 F CB 1.615 40.203 39.000 -0.686 0.000 1.283 100 F HN 0.227 nan 8.300 nan 0.000 0.439 101 P HA -0.161 nan 4.420 nan 0.000 0.218 101 P C 0.617 177.370 177.300 -0.911 0.000 1.146 101 P CA 1.714 64.101 63.100 -1.188 0.000 0.813 101 P CB 0.020 30.592 31.700 -1.879 0.000 0.778 102 F N -0.933 118.933 119.950 -0.139 0.000 2.668 102 F HA 0.338 4.895 4.527 0.049 0.000 0.301 102 F C 0.977 176.853 175.800 0.128 0.000 1.106 102 F CA -0.511 57.516 58.000 0.045 0.000 1.289 102 F CB -0.165 38.909 39.000 0.124 0.000 1.006 102 F HN -0.237 nan 8.300 nan 0.000 0.535 103 L N 1.645 122.986 121.223 0.196 0.000 2.333 103 L HA 0.498 5.166 4.340 0.547 0.000 0.280 103 L C 0.006 176.930 176.870 0.090 0.000 1.004 103 L CA -1.356 53.596 54.840 0.185 0.000 0.820 103 L CB 1.981 44.145 42.059 0.175 0.000 1.247 103 L HN -0.143 nan 8.230 nan 0.000 0.416 104 V N 0.736 120.712 119.914 0.104 0.000 2.872 104 V HA 0.114 4.563 4.120 0.547 0.000 0.307 104 V C 0.193 176.293 176.094 0.009 0.000 1.072 104 V CA -0.527 61.815 62.300 0.070 0.000 1.148 104 V CB -0.104 31.784 31.823 0.108 0.000 0.954 104 V HN 0.711 nan 8.190 nan 0.000 0.490 105 K N 3.369 123.779 120.400 0.018 0.000 2.234 105 K HA 0.485 5.134 4.320 0.547 0.000 0.277 105 K C -0.669 175.911 176.600 -0.033 0.000 1.038 105 K CA -0.774 55.505 56.287 -0.014 0.000 0.888 105 K CB 1.630 34.126 32.500 -0.007 0.000 1.091 105 K HN 0.665 nan 8.250 nan 0.000 0.467 106 L N 4.772 125.954 121.223 -0.068 0.000 2.401 106 L HA 0.052 4.721 4.340 0.547 0.000 0.283 106 L C 0.902 177.673 176.870 -0.164 0.000 1.151 106 L CA 0.550 55.338 54.840 -0.087 0.000 0.942 106 L CB -0.064 41.948 42.059 -0.078 0.000 1.283 106 L HN 0.558 nan 8.230 nan 0.000 0.442 107 E N 3.806 123.851 120.200 -0.258 0.000 2.076 107 E HA 0.038 4.717 4.350 0.547 0.000 0.190 107 E C -0.315 175.728 176.600 -0.928 0.000 0.979 107 E CA 1.133 57.160 56.400 -0.622 0.000 0.807 107 E CB 0.028 29.273 29.700 -0.757 0.000 0.761 107 E HN 0.500 nan 8.360 nan 0.000 0.454 108 F N -0.831 119.058 119.950 -0.102 0.000 2.662 108 F HA 0.363 5.222 4.527 0.553 0.000 0.312 108 F C -0.312 175.503 175.800 0.023 0.000 1.113 108 F CA -1.099 56.892 58.000 -0.015 0.000 0.951 108 F CB 1.886 40.910 39.000 0.040 0.000 1.344 108 F HN -0.281 nan 8.300 nan 0.000 0.462 109 S N 1.082 116.977 115.700 0.326 0.000 2.537 109 S HA 0.915 5.714 4.470 0.547 0.000 0.271 109 S C -1.387 173.433 174.600 0.366 0.000 1.148 109 S CA -0.735 57.582 58.200 0.194 0.000 0.868 109 S CB 2.206 65.382 63.200 -0.040 0.000 1.115 109 S HN 1.073 nan 8.310 nan 0.000 0.461 110 F N -1.067 119.070 119.950 0.312 0.000 3.194 110 F HA 0.846 5.701 4.527 0.547 0.000 0.327 110 F C -1.623 174.415 175.800 0.396 0.000 1.141 110 F CA -1.044 57.107 58.000 0.252 0.000 0.862 110 F CB 0.718 39.720 39.000 0.004 0.000 1.447 110 F HN 0.937 nan 8.300 nan 0.000 0.479 111 K N -0.250 120.423 120.400 0.455 0.000 2.548 111 K HA 0.740 5.388 4.320 0.547 0.000 0.282 111 K C -2.281 174.536 176.600 0.360 0.000 1.006 111 K CA -0.684 55.775 56.287 0.288 0.000 0.892 111 K CB 2.902 35.409 32.500 0.011 0.000 1.499 111 K HN 0.834 nan 8.250 nan 0.000 0.433 112 D N -0.940 119.622 120.400 0.270 0.000 2.904 112 D HA 0.177 5.145 4.640 0.547 0.000 0.290 112 D C 0.166 176.527 176.300 0.101 0.000 1.180 112 D CA -0.662 53.473 54.000 0.225 0.000 1.065 112 D CB 0.153 41.131 40.800 0.297 0.000 1.386 112 D HN 0.637 nan 8.370 nan 0.000 0.599 113 N N -0.901 117.851 118.700 0.087 0.000 2.104 113 N HA -0.129 4.940 4.740 0.547 0.000 0.190 113 N C 1.173 176.683 175.510 0.000 0.000 1.024 113 N CA 1.469 54.545 53.050 0.044 0.000 0.853 113 N CB -0.034 38.481 38.487 0.047 0.000 1.008 113 N HN 0.223 nan 8.380 nan 0.000 0.424 114 S N -0.477 115.219 115.700 -0.007 0.000 2.497 114 S HA 0.168 4.966 4.470 0.547 0.000 0.221 114 S C 0.158 174.647 174.600 -0.184 0.000 1.037 114 S CA -0.044 58.116 58.200 -0.066 0.000 0.920 114 S CB 0.311 63.493 63.200 -0.030 0.000 0.800 114 S HN 0.279 nan 8.310 nan 0.000 0.505 115 N N 0.413 118.971 118.700 -0.237 0.000 2.509 115 N HA 0.512 5.581 4.740 0.547 0.000 0.280 115 N C -1.397 173.664 175.510 -0.748 0.000 1.306 115 N CA -0.521 52.201 53.050 -0.547 0.000 0.782 115 N CB 1.309 39.346 38.487 -0.750 0.000 1.493 115 N HN 0.042 nan 8.380 nan 0.000 0.498 116 L N 0.876 121.503 121.223 -0.992 0.000 2.334 116 L HA 0.543 5.211 4.340 0.547 0.000 0.273 116 L C -1.198 175.063 176.870 -1.016 0.000 1.013 116 L CA -0.739 53.459 54.840 -1.070 0.000 0.816 116 L CB 0.888 42.138 42.059 -1.349 0.000 1.278 116 L HN 0.453 nan 8.230 nan 0.000 0.431 117 Y N 1.909 121.895 120.300 -0.523 0.000 2.492 117 Y HA 0.604 5.482 4.550 0.545 0.000 0.346 117 Y C -0.308 175.414 175.900 -0.296 0.000 0.997 117 Y CA -0.722 57.040 58.100 -0.564 0.000 1.025 117 Y CB 2.314 39.971 38.460 -1.340 0.000 1.263 117 Y HN 0.380 nan 8.280 nan 0.000 0.454 118 M N 3.801 123.379 119.600 -0.037 0.000 2.090 118 M HA 0.429 5.237 4.480 0.547 0.000 0.277 118 M C -1.652 174.632 176.300 -0.026 0.000 0.935 118 M CA -0.620 54.688 55.300 0.013 0.000 0.966 118 M CB 1.787 34.430 32.600 0.072 0.000 1.635 118 M HN 0.297 nan 8.290 nan 0.000 0.446 119 V N 4.926 124.821 119.914 -0.031 0.000 2.439 119 V HA 0.598 5.046 4.120 0.547 0.000 0.282 119 V C 0.004 176.073 176.094 -0.040 0.000 1.039 119 V CA -0.122 62.132 62.300 -0.076 0.000 0.913 119 V CB 1.503 33.230 31.823 -0.160 0.000 0.983 119 V HN 0.900 nan 8.190 nan 0.000 0.460 120 M N 2.052 121.684 119.600 0.054 0.000 2.779 120 M HA 0.492 5.301 4.480 0.547 0.000 0.277 120 M C -0.356 176.144 176.300 0.333 0.000 1.284 120 M CA -0.725 54.642 55.300 0.112 0.000 0.801 120 M CB 1.887 34.539 32.600 0.086 0.000 1.712 120 M HN 0.536 nan 8.290 nan 0.000 0.453 121 E N 0.938 121.303 120.200 0.274 0.000 2.384 121 E HA 0.009 4.688 4.350 0.547 0.000 0.266 121 E C -1.702 175.076 176.600 0.297 0.000 1.012 121 E CA -0.010 56.572 56.400 0.302 0.000 0.901 121 E CB 0.683 30.481 29.700 0.164 0.000 0.967 121 E HN 0.446 nan 8.360 nan 0.000 0.435 122 Y N 4.317 124.714 120.300 0.160 0.000 2.336 122 Y HA 0.258 5.146 4.550 0.563 0.000 0.335 122 Y C -0.858 175.119 175.900 0.128 0.000 1.046 122 Y CA -0.678 57.503 58.100 0.134 0.000 1.198 122 Y CB 0.859 39.390 38.460 0.118 0.000 1.182 122 Y HN 0.194 nan 8.280 nan 0.000 0.502 123 V N 10.061 129.781 119.914 -0.322 0.000 2.277 123 V HA 0.304 4.752 4.120 0.547 0.000 0.269 123 V C -1.548 174.266 176.094 -0.467 0.000 1.036 123 V CA -0.481 61.654 62.300 -0.276 0.000 0.821 123 V CB 0.270 32.095 31.823 0.003 0.000 1.052 123 V HN 0.888 nan 8.190 nan 0.000 0.462 124 P HA -0.030 nan 4.420 nan 0.000 0.230 124 P C 1.561 178.857 177.300 -0.007 0.000 1.158 124 P CA 1.425 64.335 63.100 -0.317 0.000 0.769 124 P CB 0.093 31.721 31.700 -0.121 0.000 0.807 125 G N -1.011 107.760 108.800 -0.049 0.000 2.471 125 G HA2 0.332 4.620 3.960 0.547 0.000 0.219 125 G HA3 0.332 4.620 3.960 0.547 0.000 0.219 125 G C 1.012 175.909 174.900 -0.004 0.000 1.125 125 G CA 1.068 46.163 45.100 -0.007 0.000 0.775 125 G HN 0.883 nan 8.290 nan 0.000 0.548 126 G N -0.649 107.948 108.800 -0.338 0.000 2.710 126 G HA2 -0.121 4.167 3.960 0.547 0.000 0.668 126 G HA3 -0.121 4.167 3.960 0.547 0.000 0.668 126 G C -0.553 174.265 174.900 -0.138 0.000 1.320 126 G CA -0.424 44.227 45.100 -0.749 0.000 0.860 126 G HN 0.443 nan 8.290 nan 0.000 0.538 127 E N 0.054 120.201 120.200 -0.089 0.000 2.313 127 E HA 0.337 5.016 4.350 0.547 0.000 0.276 127 E C 1.658 178.407 176.600 0.249 0.000 1.031 127 E CA -0.215 56.275 56.400 0.149 0.000 0.857 127 E CB 1.343 31.180 29.700 0.228 0.000 1.040 127 E HN 0.578 nan 8.360 nan 0.000 0.408 128 M N 3.740 123.498 119.600 0.264 0.000 2.106 128 M HA -0.219 4.589 4.480 0.547 0.000 0.259 128 M C 1.762 178.224 176.300 0.271 0.000 1.068 128 M CA 1.658 57.135 55.300 0.295 0.000 1.100 128 M CB -0.145 32.550 32.600 0.158 0.000 1.351 128 M HN 0.710 nan 8.290 nan 0.000 0.404 129 F N 0.865 120.873 119.950 0.096 0.000 2.045 129 F HA -0.327 4.525 4.527 0.541 0.000 0.297 129 F C 2.241 178.057 175.800 0.025 0.000 1.114 129 F CA 2.463 60.495 58.000 0.054 0.000 1.207 129 F CB -0.949 38.081 39.000 0.050 0.000 0.964 129 F HN 0.197 nan 8.300 nan 0.000 0.486 130 S N -0.231 115.416 115.700 -0.087 0.000 2.351 130 S HA -0.258 4.540 4.470 0.547 0.000 0.220 130 S C 1.895 176.311 174.600 -0.306 0.000 1.035 130 S CA 1.485 59.510 58.200 -0.291 0.000 1.031 130 S CB -0.802 62.221 63.200 -0.295 0.000 0.928 130 S HN 0.555 nan 8.310 nan 0.000 0.433 131 H N 0.468 119.529 119.070 -0.016 0.000 2.352 131 H HA -0.054 4.830 4.556 0.547 0.000 0.299 131 H C 2.256 177.625 175.328 0.068 0.000 1.097 131 H CA 1.422 57.470 56.048 -0.000 0.000 1.311 131 H CB -0.726 29.063 29.762 0.045 0.000 1.377 131 H HN 0.229 nan 8.280 nan 0.000 0.504 132 L N 1.203 122.541 121.223 0.191 0.000 2.017 132 L HA -0.135 4.534 4.340 0.547 0.000 0.208 132 L C 2.479 179.259 176.870 -0.149 0.000 1.073 132 L CA 1.431 56.265 54.840 -0.009 0.000 0.745 132 L CB -0.261 41.647 42.059 -0.252 0.000 0.894 132 L HN -0.036 nan 8.230 nan 0.000 0.432 133 R N -0.308 120.010 120.500 -0.303 0.000 2.070 133 R HA -0.150 4.519 4.340 0.547 0.000 0.233 133 R C 2.393 178.585 176.300 -0.181 0.000 1.137 133 R CA 1.684 57.590 56.100 -0.324 0.000 0.945 133 R CB -0.953 29.012 30.300 -0.558 0.000 0.845 133 R HN 0.436 nan 8.270 nan 0.000 0.430 134 R N 0.797 121.203 120.500 -0.157 0.000 2.083 134 R HA -0.059 4.609 4.340 0.547 0.000 0.237 134 R C 2.214 178.484 176.300 -0.050 0.000 1.137 134 R CA 1.537 57.580 56.100 -0.095 0.000 0.951 134 R CB -0.236 30.009 30.300 -0.091 0.000 0.851 134 R HN 0.177 nan 8.270 nan 0.000 0.434 135 I N -0.459 120.103 120.570 -0.014 0.000 2.928 135 I HA 0.021 4.519 4.170 0.547 0.000 0.266 135 I C 1.746 177.876 176.117 0.022 0.000 1.234 135 I CA 0.788 62.100 61.300 0.020 0.000 1.483 135 I CB 0.010 38.065 38.000 0.091 0.000 1.097 135 I HN 0.619 nan 8.210 nan 0.000 0.455 136 G N 2.021 110.815 108.800 -0.009 0.000 4.890 136 G HA2 -0.280 4.008 3.960 0.547 0.000 0.221 136 G HA3 -0.280 4.008 3.960 0.547 0.000 0.221 136 G C 0.504 175.390 174.900 -0.023 0.000 1.472 136 G CA 0.213 45.306 45.100 -0.012 0.000 0.962 136 G HN 0.511 nan 8.290 nan 0.000 0.671 137 R N -0.824 119.685 120.500 0.015 0.000 2.710 137 R HA 0.710 5.379 4.340 0.547 0.000 0.270 137 R C -1.207 175.205 176.300 0.187 0.000 1.021 137 R CA -1.015 55.074 56.100 -0.018 0.000 0.889 137 R CB 0.772 31.075 30.300 0.005 0.000 1.243 137 R HN 0.296 nan 8.270 nan 0.000 0.464 138 F N 0.733 120.650 119.950 -0.055 0.000 2.408 138 F HA 0.453 5.304 4.527 0.540 0.000 0.325 138 F C 0.924 176.712 175.800 -0.021 0.000 1.082 138 F CA -1.405 56.542 58.000 -0.089 0.000 1.032 138 F CB 1.653 40.508 39.000 -0.243 0.000 1.259 138 F HN 0.700 nan 8.300 nan 0.000 0.503 139 S N -0.282 115.556 115.700 0.230 0.000 2.617 139 S HA 0.234 5.033 4.470 0.547 0.000 0.269 139 S C 0.829 175.515 174.600 0.143 0.000 1.292 139 S CA -0.660 57.610 58.200 0.117 0.000 1.010 139 S CB 1.195 64.430 63.200 0.059 0.000 0.944 139 S HN 0.641 nan 8.310 nan 0.000 0.536 140 E N 1.321 121.584 120.200 0.106 0.000 2.097 140 E HA -0.129 4.549 4.350 0.547 0.000 0.196 140 E C -0.883 175.737 176.600 0.034 0.000 1.000 140 E CA 1.512 58.016 56.400 0.173 0.000 0.804 140 E CB -1.234 28.600 29.700 0.224 0.000 0.740 140 E HN 0.585 nan 8.360 nan 0.000 0.454 141 P HA -0.161 nan 4.420 nan 0.000 0.218 141 P C 0.907 178.148 177.300 -0.098 0.000 1.149 141 P CA 1.222 64.225 63.100 -0.161 0.000 0.817 141 P CB -0.001 31.602 31.700 -0.162 0.000 0.785 142 H N -0.802 118.183 119.070 -0.141 0.000 2.333 142 H HA 0.013 4.893 4.556 0.539 0.000 0.302 142 H C 1.873 177.159 175.328 -0.070 0.000 1.075 142 H CA 1.039 56.961 56.048 -0.210 0.000 1.348 142 H CB -0.027 29.614 29.762 -0.201 0.000 1.393 142 H HN -0.020 nan 8.280 nan 0.000 0.509 143 A N 1.133 124.133 122.820 0.301 0.000 1.930 143 A HA -0.158 4.490 4.320 0.547 0.000 0.217 143 A C 2.346 180.145 177.584 0.359 0.000 1.175 143 A CA 1.345 53.630 52.037 0.414 0.000 0.627 143 A CB -0.576 18.651 19.000 0.378 0.000 0.815 143 A HN 0.461 nan 8.150 nan 0.000 0.443 144 R N -1.570 119.012 120.500 0.138 0.000 2.096 144 R HA -0.162 4.507 4.340 0.547 0.000 0.235 144 R C 1.920 178.188 176.300 -0.054 0.000 1.127 144 R CA 1.798 57.748 56.100 -0.250 0.000 0.968 144 R CB -0.450 29.271 30.300 -0.965 0.000 0.861 144 R HN 0.491 nan 8.270 nan 0.000 0.440 145 F N 0.386 120.197 119.950 -0.233 0.000 2.171 145 F HA -0.210 4.663 4.527 0.576 0.000 0.300 145 F C 1.222 176.927 175.800 -0.158 0.000 1.090 145 F CA 1.433 59.257 58.000 -0.293 0.000 1.293 145 F CB -0.199 38.506 39.000 -0.491 0.000 1.013 145 F HN 0.016 nan 8.300 nan 0.000 0.486 146 Y N -0.086 120.241 120.300 0.045 0.000 2.314 146 Y HA 0.199 5.070 4.550 0.534 0.000 0.294 146 Y C 2.536 178.429 175.900 -0.012 0.000 1.119 146 Y CA 0.414 58.482 58.100 -0.054 0.000 1.179 146 Y CB -1.504 37.054 38.460 0.162 0.000 1.025 146 Y HN 0.116 nan 8.280 nan 0.000 0.541 147 A N 0.313 123.322 122.820 0.315 0.000 1.933 147 A HA -0.104 4.544 4.320 0.547 0.000 0.218 147 A C 2.480 180.282 177.584 0.363 0.000 1.175 147 A CA 1.796 54.058 52.037 0.375 0.000 0.628 147 A CB -1.123 18.229 19.000 0.587 0.000 0.814 147 A HN 0.365 nan 8.150 nan 0.000 0.444 148 A N -0.647 122.356 122.820 0.306 0.000 1.908 148 A HA -0.239 4.410 4.320 0.547 0.000 0.218 148 A C 2.114 179.810 177.584 0.186 0.000 1.181 148 A CA 1.721 53.931 52.037 0.288 0.000 0.627 148 A CB -0.586 18.293 19.000 -0.201 0.000 0.818 148 A HN 0.656 nan 8.150 nan 0.000 0.445 149 Q N -0.792 118.900 119.800 -0.181 0.000 2.124 149 Q HA -0.108 4.560 4.340 0.547 0.000 0.202 149 Q C 1.899 177.767 176.000 -0.220 0.000 0.977 149 Q CA 1.183 56.663 55.803 -0.537 0.000 0.850 149 Q CB -0.209 27.990 28.738 -0.898 0.000 0.901 149 Q HN 0.614 nan 8.270 nan 0.000 0.429 150 I N -0.158 120.331 120.570 -0.135 0.000 2.439 150 I HA -0.163 4.336 4.170 0.547 0.000 0.251 150 I C 2.220 178.169 176.117 -0.279 0.000 1.139 150 I CA 0.840 61.960 61.300 -0.301 0.000 1.438 150 I CB -0.916 36.890 38.000 -0.324 0.000 1.085 150 I HN 0.053 nan 8.210 nan 0.000 0.427 151 V N 1.266 121.218 119.914 0.062 0.000 2.261 151 V HA -0.248 4.200 4.120 0.547 0.000 0.246 151 V C 2.606 178.809 176.094 0.182 0.000 1.047 151 V CA 1.568 64.003 62.300 0.224 0.000 1.015 151 V CB -0.466 31.451 31.823 0.157 0.000 0.642 151 V HN 0.303 nan 8.190 nan 0.000 0.446 152 L N -0.498 120.845 121.223 0.200 0.000 2.083 152 L HA -0.159 4.509 4.340 0.547 0.000 0.209 152 L C 2.607 179.609 176.870 0.220 0.000 1.083 152 L CA 1.874 56.881 54.840 0.278 0.000 0.752 152 L CB -1.132 41.269 42.059 0.570 0.000 0.899 152 L HN 0.356 nan 8.230 nan 0.000 0.433 153 T N -0.136 114.560 114.554 0.236 0.000 2.746 153 T HA -0.150 4.528 4.350 0.547 0.000 0.267 153 T C 1.679 176.423 174.700 0.073 0.000 1.039 153 T CA 1.262 63.396 62.100 0.057 0.000 1.142 153 T CB -0.251 68.711 68.868 0.157 0.000 0.866 153 T HN 0.076 nan 8.240 nan 0.000 0.444 154 F N 1.440 121.272 119.950 -0.196 0.000 2.293 154 F HA 0.096 4.960 4.527 0.562 0.000 0.300 154 F C 2.408 177.949 175.800 -0.431 0.000 1.086 154 F CA 0.140 57.818 58.000 -0.537 0.000 1.375 154 F CB -0.755 37.682 39.000 -0.938 0.000 1.045 154 F HN 0.309 nan 8.300 nan 0.000 0.516 155 E N -0.941 119.325 120.200 0.110 0.000 2.152 155 E HA -0.229 4.449 4.350 0.547 0.000 0.192 155 E C 2.166 178.797 176.600 0.052 0.000 0.983 155 E CA 0.655 57.132 56.400 0.128 0.000 0.818 155 E CB -0.289 29.476 29.700 0.108 0.000 0.758 155 E HN 0.382 nan 8.360 nan 0.000 0.467 156 Y N 1.433 121.621 120.300 -0.187 0.000 2.062 156 Y HA -0.234 4.665 4.550 0.582 0.000 0.272 156 Y C 1.970 177.759 175.900 -0.185 0.000 1.117 156 Y CA 1.979 59.911 58.100 -0.281 0.000 1.095 156 Y CB -0.621 37.319 38.460 -0.866 0.000 0.985 156 Y HN -0.025 nan 8.280 nan 0.000 0.479 157 L N -0.411 120.721 121.223 -0.152 0.000 1.997 157 L HA -0.370 4.298 4.340 0.547 0.000 0.216 157 L C 2.552 179.338 176.870 -0.141 0.000 1.074 157 L CA 1.906 56.639 54.840 -0.178 0.000 0.763 157 L CB -1.178 40.910 42.059 0.048 0.000 0.890 157 L HN 0.363 nan 8.230 nan 0.000 0.434 158 H N 0.033 118.987 119.070 -0.194 0.000 2.353 158 H HA -0.160 4.730 4.556 0.556 0.000 0.298 158 H C 2.637 177.858 175.328 -0.177 0.000 1.103 158 H CA 1.595 57.541 56.048 -0.170 0.000 1.293 158 H CB -0.638 29.082 29.762 -0.069 0.000 1.372 158 H HN 0.466 nan 8.280 nan 0.000 0.501 159 S N -0.038 115.633 115.700 -0.050 0.000 2.442 159 S HA -0.091 4.708 4.470 0.547 0.000 0.236 159 S C 1.565 176.038 174.600 -0.212 0.000 1.007 159 S CA 0.934 59.069 58.200 -0.109 0.000 0.965 159 S CB -0.266 62.875 63.200 -0.098 0.000 0.773 159 S HN 0.137 nan 8.310 nan 0.000 0.504 160 L N 1.732 122.741 121.223 -0.356 0.000 2.653 160 L HA 0.352 5.021 4.340 0.547 0.000 0.231 160 L C 0.204 176.831 176.870 -0.405 0.000 1.153 160 L CA 0.238 54.788 54.840 -0.484 0.000 0.933 160 L CB -0.865 40.615 42.059 -0.964 0.000 1.175 160 L HN 0.187 nan 8.230 nan 0.000 0.473 161 D N -0.641 119.591 120.400 -0.280 0.000 3.017 161 D HA -0.152 4.817 4.640 0.547 0.000 0.220 161 D C -0.215 175.936 176.300 -0.249 0.000 1.141 161 D CA 0.468 54.322 54.000 -0.243 0.000 0.848 161 D CB -0.649 40.023 40.800 -0.213 0.000 1.102 161 D HN 0.094 nan 8.370 nan 0.000 0.427 162 L N 1.051 122.131 121.223 -0.238 0.000 2.309 162 L HA 0.555 5.223 4.340 0.547 0.000 0.282 162 L C 0.870 177.680 176.870 -0.099 0.000 1.036 162 L CA -0.451 54.299 54.840 -0.150 0.000 0.806 162 L CB 1.569 43.560 42.059 -0.114 0.000 1.220 162 L HN -0.042 nan 8.230 nan 0.000 0.429 163 I N 2.297 122.804 120.570 -0.105 0.000 2.377 163 I HA 0.143 4.642 4.170 0.547 0.000 0.293 163 I C 0.465 176.548 176.117 -0.057 0.000 0.987 163 I CA -0.595 60.629 61.300 -0.128 0.000 1.185 163 I CB 2.046 39.951 38.000 -0.158 0.000 1.341 163 I HN 0.539 nan 8.210 nan 0.000 0.455 164 Y N 6.155 126.294 120.300 -0.270 0.000 2.153 164 Y HA -0.031 4.868 4.550 0.581 0.000 0.289 164 Y C 1.531 177.332 175.900 -0.164 0.000 1.119 164 Y CA 1.248 59.170 58.100 -0.297 0.000 1.116 164 Y CB 0.165 38.415 38.460 -0.349 0.000 1.004 164 Y HN 0.558 nan 8.280 nan 0.000 0.501 165 R N -0.495 119.877 120.500 -0.214 0.000 3.954 165 R HA -0.224 4.445 4.340 0.547 0.000 0.422 165 R C -0.604 175.603 176.300 -0.155 0.000 1.091 165 R CA 1.083 57.090 56.100 -0.154 0.000 1.168 165 R CB -2.072 28.178 30.300 -0.083 0.000 1.752 165 R HN 0.396 nan 8.270 nan 0.000 0.547 166 D N 0.231 120.345 120.400 -0.477 0.000 3.007 166 D HA 0.153 5.121 4.640 0.547 0.000 0.363 166 D C -1.019 175.262 176.300 -0.032 0.000 1.474 166 D CA -0.424 53.430 54.000 -0.242 0.000 0.767 166 D CB 0.387 41.005 40.800 -0.303 0.000 1.227 166 D HN 0.052 nan 8.370 nan 0.000 0.471 167 L N 2.258 123.630 121.223 0.247 0.000 2.410 167 L HA 0.381 5.049 4.340 0.547 0.000 0.273 167 L C -0.318 176.434 176.870 -0.197 0.000 1.144 167 L CA 0.692 55.717 54.840 0.308 0.000 0.863 167 L CB -0.068 42.250 42.059 0.431 0.000 1.140 167 L HN 0.220 nan 8.230 nan 0.000 0.463 168 K N 2.968 123.235 120.400 -0.222 0.000 2.636 168 K HA 0.337 4.985 4.320 0.547 0.000 0.268 168 K C -2.850 173.684 176.600 -0.111 0.000 0.958 168 K CA -1.340 54.652 56.287 -0.492 0.000 0.875 168 K CB 0.618 32.777 32.500 -0.569 0.000 1.382 168 K HN 0.061 nan 8.250 nan 0.000 0.405 169 P HA -0.285 nan 4.420 nan 0.000 0.220 169 P C 0.376 177.773 177.300 0.163 0.000 1.155 169 P CA 1.887 65.077 63.100 0.150 0.000 0.880 169 P CB 0.140 32.011 31.700 0.285 0.000 0.790 170 E N -1.400 118.847 120.200 0.078 0.000 2.209 170 E HA -0.148 4.530 4.350 0.547 0.000 0.196 170 E C 1.259 177.895 176.600 0.060 0.000 0.993 170 E CA 1.009 57.412 56.400 0.006 0.000 0.819 170 E CB -0.657 28.936 29.700 -0.179 0.000 0.745 170 E HN 0.333 nan 8.360 nan 0.000 0.477 171 N N -0.218 118.519 118.700 0.061 0.000 2.280 171 N HA 0.104 5.172 4.740 0.547 0.000 0.192 171 N C -0.507 175.089 175.510 0.143 0.000 1.109 171 N CA 0.182 53.299 53.050 0.112 0.000 0.855 171 N CB 0.554 39.120 38.487 0.131 0.000 0.974 171 N HN 0.130 nan 8.380 nan 0.000 0.482 172 L N 1.247 122.541 121.223 0.119 0.000 2.296 172 L HA 0.472 5.141 4.340 0.547 0.000 0.286 172 L C -0.292 176.647 176.870 0.115 0.000 1.023 172 L CA -0.423 54.476 54.840 0.097 0.000 0.812 172 L CB 1.706 43.792 42.059 0.045 0.000 1.223 172 L HN -0.232 nan 8.230 nan 0.000 0.421 173 L N 4.204 125.497 121.223 0.116 0.000 2.346 173 L HA 0.529 5.198 4.340 0.547 0.000 0.274 173 L C -0.415 176.504 176.870 0.081 0.000 1.007 173 L CA -0.863 54.052 54.840 0.126 0.000 0.818 173 L CB 2.410 44.572 42.059 0.172 0.000 1.284 173 L HN 0.411 nan 8.230 nan 0.000 0.424 174 I N 1.949 122.558 120.570 0.066 0.000 2.325 174 I HA 0.141 4.639 4.170 0.547 0.000 0.291 174 I C 0.097 176.220 176.117 0.011 0.000 1.019 174 I CA -0.382 60.934 61.300 0.026 0.000 1.302 174 I CB 0.855 38.839 38.000 -0.026 0.000 1.401 174 I HN 0.603 nan 8.210 nan 0.000 0.485 175 D N 5.211 125.634 120.400 0.039 0.000 2.469 175 D HA 0.101 5.069 4.640 0.547 0.000 0.278 175 D C 0.748 177.014 176.300 -0.057 0.000 1.231 175 D CA -0.286 53.712 54.000 -0.003 0.000 1.075 175 D CB 0.650 41.474 40.800 0.039 0.000 1.121 175 D HN 0.443 nan 8.370 nan 0.000 0.571 176 Q N -1.195 118.541 119.800 -0.107 0.000 2.046 176 Q HA -0.144 4.525 4.340 0.547 0.000 0.200 176 Q C 1.889 177.838 176.000 -0.085 0.000 0.975 176 Q CA 1.250 56.944 55.803 -0.183 0.000 0.836 176 Q CB -0.126 28.393 28.738 -0.366 0.000 0.896 176 Q HN 0.559 nan 8.270 nan 0.000 0.428 177 Q N -0.838 118.968 119.800 0.010 0.000 2.515 177 Q HA -0.000 4.668 4.340 0.547 0.000 0.212 177 Q C 0.770 176.838 176.000 0.113 0.000 0.970 177 Q CA 0.578 56.447 55.803 0.110 0.000 0.941 177 Q CB 0.326 29.200 28.738 0.227 0.000 0.998 177 Q HN 0.577 nan 8.270 nan 0.000 0.518 178 G N -0.035 108.774 108.800 0.015 0.000 2.157 178 G HA2 -0.280 4.009 3.960 0.547 0.000 0.248 178 G HA3 -0.280 4.009 3.960 0.547 0.000 0.248 178 G C -0.336 174.620 174.900 0.094 0.000 0.979 178 G CA -0.258 44.781 45.100 -0.101 0.000 0.650 178 G HN 0.292 nan 8.290 nan 0.000 0.529 179 Y N 0.038 120.462 120.300 0.206 0.000 2.354 179 Y HA 0.656 5.501 4.550 0.492 0.000 0.322 179 Y C 1.234 177.243 175.900 0.183 0.000 1.253 179 Y CA -1.175 57.088 58.100 0.273 0.000 1.272 179 Y CB 0.645 39.254 38.460 0.249 0.000 1.255 179 Y HN 0.022 nan 8.280 nan 0.000 0.500 180 I N 2.252 122.992 120.570 0.283 0.000 2.662 180 I HA 0.135 4.634 4.170 0.547 0.000 0.291 180 I C -0.395 175.850 176.117 0.215 0.000 1.046 180 I CA -0.588 60.790 61.300 0.129 0.000 1.361 180 I CB 1.016 39.013 38.000 -0.006 0.000 1.429 180 I HN 0.511 nan 8.210 nan 0.000 0.558 181 Q N 4.422 124.319 119.800 0.161 0.000 2.275 181 Q HA 0.365 5.034 4.340 0.547 0.000 0.266 181 Q C -0.856 175.247 176.000 0.172 0.000 1.002 181 Q CA -0.677 55.239 55.803 0.189 0.000 0.761 181 Q CB 2.343 31.174 28.738 0.155 0.000 1.255 181 Q HN 0.299 nan 8.270 nan 0.000 0.446 182 V N 2.833 122.862 119.914 0.192 0.000 2.715 182 V HA 0.438 4.887 4.120 0.547 0.000 0.299 182 V C 0.712 176.998 176.094 0.321 0.000 1.054 182 V CA 0.236 62.647 62.300 0.185 0.000 1.077 182 V CB 0.954 32.831 31.823 0.090 0.000 0.972 182 V HN 0.941 nan 8.190 nan 0.000 0.484 183 T N 0.341 115.103 114.554 0.348 0.000 2.887 183 T HA 0.606 5.285 4.350 0.547 0.000 0.292 183 T C -0.756 174.226 174.700 0.469 0.000 1.087 183 T CA -0.662 61.673 62.100 0.392 0.000 1.009 183 T CB 1.833 70.851 68.868 0.251 0.000 1.203 183 T HN 0.729 nan 8.240 nan 0.000 0.518 184 D N -0.240 120.420 120.400 0.433 0.000 5.148 184 D HA -0.155 4.813 4.640 0.547 0.000 0.234 184 D C -1.170 175.366 176.300 0.394 0.000 1.348 184 D CA 0.187 54.367 54.000 0.300 0.000 1.228 184 D CB -0.760 40.090 40.800 0.084 0.000 0.664 184 D HN 0.560 nan 8.370 nan 0.000 0.328 185 F N 1.609 121.608 119.950 0.082 0.000 2.805 185 F HA 0.375 5.213 4.527 0.518 0.000 0.317 185 F C 2.051 177.846 175.800 -0.008 0.000 1.146 185 F CA 0.115 58.167 58.000 0.087 0.000 1.265 185 F CB 0.741 39.858 39.000 0.195 0.000 0.992 185 F HN 0.404 nan 8.300 nan 0.000 0.511 186 G N -0.153 108.633 108.800 -0.023 0.000 2.485 186 G HA2 -0.263 4.025 3.960 0.547 0.000 0.221 186 G HA3 -0.263 4.025 3.960 0.547 0.000 0.221 186 G C 1.164 175.956 174.900 -0.180 0.000 1.115 186 G CA 1.009 46.046 45.100 -0.105 0.000 0.751 186 G HN 0.267 nan 8.290 nan 0.000 0.567 187 F N 0.775 120.609 119.950 -0.194 0.000 2.682 187 F HA 0.593 5.449 4.527 0.548 0.000 0.308 187 F C 1.486 177.136 175.800 -0.251 0.000 1.093 187 F CA -1.279 56.501 58.000 -0.366 0.000 1.244 187 F CB -0.330 38.456 39.000 -0.357 0.000 1.052 187 F HN 0.155 nan 8.300 nan 0.000 0.573 188 A N 1.432 124.254 122.820 0.004 0.000 2.466 188 A HA 0.438 5.086 4.320 0.547 0.000 0.238 188 A C 0.352 178.020 177.584 0.141 0.000 1.074 188 A CA 0.099 52.174 52.037 0.064 0.000 0.774 188 A CB 0.280 19.448 19.000 0.280 0.000 1.015 188 A HN 0.319 nan 8.150 nan 0.000 0.498 189 K N 0.785 121.252 120.400 0.111 0.000 2.580 189 K HA 0.298 4.947 4.320 0.547 0.000 0.258 189 K C -1.035 175.583 176.600 0.030 0.000 0.936 189 K CA -0.551 55.807 56.287 0.118 0.000 0.852 189 K CB 1.188 33.746 32.500 0.096 0.000 1.329 189 K HN 0.743 nan 8.250 nan 0.000 0.430 190 R N 3.198 123.711 120.500 0.023 0.000 2.291 190 R HA 0.292 4.961 4.340 0.547 0.000 0.333 190 R C -1.183 175.064 176.300 -0.088 0.000 1.082 190 R CA -0.173 55.847 56.100 -0.132 0.000 0.948 190 R CB 0.449 30.526 30.300 -0.371 0.000 1.009 190 R HN 0.317 nan 8.270 nan 0.000 0.460 191 V N 4.499 124.335 119.914 -0.130 0.000 2.525 191 V HA 0.326 4.775 4.120 0.547 0.000 0.299 191 V C -0.494 175.508 176.094 -0.155 0.000 1.034 191 V CA -0.922 61.301 62.300 -0.129 0.000 0.863 191 V CB 1.719 33.441 31.823 -0.168 0.000 0.999 191 V HN 0.633 nan 8.190 nan 0.000 0.423 192 K N 3.201 123.529 120.400 -0.119 0.000 2.367 192 K HA 0.693 5.342 4.320 0.547 0.000 0.263 192 K C 0.225 176.758 176.600 -0.111 0.000 1.000 192 K CA 0.486 56.706 56.287 -0.112 0.000 0.891 192 K CB 1.223 33.677 32.500 -0.077 0.000 1.117 192 K HN 1.295 nan 8.250 nan 0.000 0.443 193 G N 2.633 111.346 108.800 -0.144 0.000 2.555 193 G HA2 -0.167 4.121 3.960 0.547 0.000 0.686 193 G HA3 -0.167 4.121 3.960 0.547 0.000 0.686 193 G C -1.002 173.729 174.900 -0.281 0.000 1.275 193 G CA -1.075 43.929 45.100 -0.160 0.000 0.871 193 G HN 0.599 nan 8.290 nan 0.000 0.603 194 R N -0.494 119.787 120.500 -0.364 0.000 2.758 194 R HA 0.401 5.069 4.340 0.547 0.000 0.263 194 R C 0.280 175.989 176.300 -0.984 0.000 1.010 194 R CA 1.002 56.690 56.100 -0.687 0.000 1.114 194 R CB 0.477 30.303 30.300 -0.791 0.000 0.985 194 R HN 0.625 nan 8.270 nan 0.000 0.439 195 T N 0.474 114.296 114.554 -1.221 0.000 2.903 195 T HA 0.383 5.062 4.350 0.547 0.000 0.299 195 T C -0.226 173.729 174.700 -1.241 0.000 1.093 195 T CA -0.593 60.893 62.100 -1.023 0.000 1.002 195 T CB 0.795 69.254 68.868 -0.681 0.000 1.127 195 T HN 0.623 nan 8.240 nan 0.000 0.488 196 W N 1.325 122.443 121.300 -0.303 0.000 2.741 196 W HA 0.136 5.126 4.660 0.549 0.000 0.317 196 W C 0.385 176.915 176.519 0.018 0.000 1.029 196 W CA -0.258 57.010 57.345 -0.128 0.000 1.511 196 W CB -0.211 29.206 29.460 -0.072 0.000 1.025 196 W HN 0.557 nan 8.180 nan 0.000 0.554 197 T N 3.486 118.151 114.554 0.184 0.000 2.871 197 T HA -0.009 4.669 4.350 0.547 0.000 0.296 197 T C 0.097 174.898 174.700 0.168 0.000 0.998 197 T CA 0.244 62.448 62.100 0.173 0.000 1.162 197 T CB 1.342 70.320 68.868 0.184 0.000 0.947 197 T HN -0.121 nan 8.240 nan 0.000 0.536 198 L N 5.728 126.993 121.223 0.071 0.000 2.295 198 L HA 0.476 5.144 4.340 0.547 0.000 0.288 198 L C -0.015 176.761 176.870 -0.156 0.000 1.079 198 L CA -0.383 54.435 54.840 -0.038 0.000 0.830 198 L CB -0.660 41.372 42.059 -0.045 0.000 1.200 198 L HN 1.097 nan 8.230 nan 0.000 0.438 199 C N 2.140 121.260 119.300 -0.300 0.000 3.312 199 C HA 0.986 5.774 4.460 0.547 0.000 0.332 199 C C 0.137 174.817 174.990 -0.516 0.000 1.340 199 C CA 0.155 58.801 59.018 -0.621 0.000 1.265 199 C CB 1.022 27.941 27.740 -1.368 0.000 1.563 199 C HN 1.161 nan 8.230 nan 0.000 0.471 200 G N 0.910 109.493 108.800 -0.361 0.000 2.236 200 G HA2 0.463 4.751 3.960 0.547 0.000 0.231 200 G HA3 0.463 4.751 3.960 0.547 0.000 0.231 200 G C -0.879 174.149 174.900 0.215 0.000 1.334 200 G CA 0.078 45.232 45.100 0.090 0.000 1.137 200 G HN 1.520 nan 8.290 nan 0.000 0.482 201 T N 2.314 116.991 114.554 0.206 0.000 2.861 201 T HA 0.624 5.302 4.350 0.547 0.000 0.287 201 T C -1.634 173.232 174.700 0.278 0.000 1.003 201 T CA -0.584 61.652 62.100 0.226 0.000 0.977 201 T CB 2.522 71.511 68.868 0.203 0.000 0.996 201 T HN 0.283 nan 8.240 nan 0.000 0.448 202 P HA -0.197 nan 4.420 nan 0.000 0.214 202 P C 1.262 178.743 177.300 0.302 0.000 1.164 202 P CA 1.309 64.600 63.100 0.318 0.000 0.942 202 P CB 0.174 31.965 31.700 0.152 0.000 0.791 203 E N -2.328 118.031 120.200 0.266 0.000 2.233 203 E HA -0.206 4.472 4.350 0.547 0.000 0.199 203 E C 1.254 177.935 176.600 0.135 0.000 1.004 203 E CA 1.294 57.822 56.400 0.213 0.000 0.819 203 E CB -0.741 29.082 29.700 0.205 0.000 0.738 203 E HN 0.499 nan 8.360 nan 0.000 0.478 204 Y N -0.742 119.715 120.300 0.261 0.000 2.507 204 Y HA 0.262 5.144 4.550 0.553 0.000 0.254 204 Y C 0.073 176.152 175.900 0.299 0.000 1.171 204 Y CA -0.361 57.923 58.100 0.307 0.000 1.238 204 Y CB 0.348 38.956 38.460 0.246 0.000 1.148 204 Y HN -0.116 nan 8.280 nan 0.000 0.525 205 L N 1.315 122.709 121.223 0.285 0.000 2.433 205 L HA 0.291 4.959 4.340 0.547 0.000 0.275 205 L C 0.866 177.602 176.870 -0.223 0.000 1.128 205 L CA -0.589 54.273 54.840 0.037 0.000 0.875 205 L CB 0.246 42.302 42.059 -0.005 0.000 1.171 205 L HN 0.161 nan 8.230 nan 0.000 0.463 206 A N 6.444 128.979 122.820 -0.475 0.000 2.429 206 A HA 0.217 4.865 4.320 0.547 0.000 0.242 206 A C -1.566 175.494 177.584 -0.874 0.000 1.088 206 A CA -0.808 50.569 52.037 -1.100 0.000 0.784 206 A CB -0.131 18.445 19.000 -0.707 0.000 1.038 206 A HN 0.600 nan 8.150 nan 0.000 0.501 207 P HA -0.091 nan 4.420 nan 0.000 0.216 207 P C 0.816 177.866 177.300 -0.417 0.000 1.153 207 P CA 1.492 64.226 63.100 -0.611 0.000 0.844 207 P CB 0.082 31.442 31.700 -0.568 0.000 0.787 208 E N -0.354 119.618 120.200 -0.379 0.000 2.097 208 E HA -0.174 4.504 4.350 0.547 0.000 0.196 208 E C 1.996 178.426 176.600 -0.283 0.000 1.000 208 E CA 1.089 57.342 56.400 -0.245 0.000 0.804 208 E CB -1.126 28.478 29.700 -0.159 0.000 0.740 208 E HN 0.260 nan 8.360 nan 0.000 0.454 209 I N 0.324 120.601 120.570 -0.488 0.000 2.142 209 I HA -0.232 4.267 4.170 0.547 0.000 0.240 209 I C 2.423 178.331 176.117 -0.349 0.000 1.078 209 I CA 1.006 61.985 61.300 -0.535 0.000 1.343 209 I CB -0.299 37.283 38.000 -0.698 0.000 1.046 209 I HN 0.145 nan 8.210 nan 0.000 0.405 210 I N 0.919 121.255 120.570 -0.389 0.000 2.454 210 I HA -0.215 4.284 4.170 0.547 0.000 0.254 210 I C 1.709 177.664 176.117 -0.270 0.000 1.156 210 I CA 1.781 62.842 61.300 -0.398 0.000 1.433 210 I CB -0.208 37.500 38.000 -0.485 0.000 1.082 210 I HN 0.108 nan 8.210 nan 0.000 0.432 211 L N 0.762 121.857 121.223 -0.214 0.000 2.645 211 L HA 0.203 4.872 4.340 0.547 0.000 0.234 211 L C 0.816 177.642 176.870 -0.074 0.000 1.165 211 L CA -0.127 54.632 54.840 -0.135 0.000 0.944 211 L CB -0.835 41.150 42.059 -0.124 0.000 1.149 211 L HN 0.137 nan 8.230 nan 0.000 0.446 212 S N 1.417 117.078 115.700 -0.066 0.000 3.336 212 S HA -0.223 4.576 4.470 0.547 0.000 0.362 212 S C 1.070 175.723 174.600 0.087 0.000 0.941 212 S CA 1.311 59.525 58.200 0.022 0.000 1.297 212 S CB -0.917 62.289 63.200 0.010 0.000 0.915 212 S HN 0.772 nan 8.310 nan 0.000 0.527 213 K N 0.332 120.790 120.400 0.097 0.000 2.536 213 K HA 0.475 5.124 4.320 0.547 0.000 0.203 213 K C 0.541 177.219 176.600 0.130 0.000 1.063 213 K CA 0.046 56.404 56.287 0.118 0.000 1.063 213 K CB 0.542 33.065 32.500 0.039 0.000 0.843 213 K HN 0.876 nan 8.250 nan 0.000 0.521 214 G N 1.299 110.161 108.800 0.105 0.000 2.850 214 G HA2 -0.194 4.095 3.960 0.547 0.000 0.686 214 G HA3 -0.194 4.095 3.960 0.547 0.000 0.686 214 G C -0.860 173.922 174.900 -0.197 0.000 1.164 214 G CA -0.114 44.730 45.100 -0.425 0.000 0.826 214 G HN 0.537 nan 8.290 nan 0.000 0.586 215 Y N -0.099 119.939 120.300 -0.437 0.000 2.705 215 Y HA 0.829 5.706 4.550 0.545 0.000 0.332 215 Y C -0.205 175.520 175.900 -0.292 0.000 1.221 215 Y CA -1.039 56.887 58.100 -0.289 0.000 1.059 215 Y CB 0.610 38.934 38.460 -0.227 0.000 1.298 215 Y HN 1.044 nan 8.280 nan 0.000 0.459 216 N N -0.942 117.728 118.700 -0.050 0.000 3.379 216 N HA 0.349 5.417 4.740 0.547 0.000 0.350 216 N C 0.157 175.620 175.510 -0.078 0.000 1.553 216 N CA -0.881 52.080 53.050 -0.149 0.000 0.712 216 N CB 0.447 38.845 38.487 -0.148 0.000 1.880 216 N HN 0.472 nan 8.380 nan 0.000 0.648 217 K N -0.325 119.948 120.400 -0.212 0.000 2.218 217 K HA -0.107 4.541 4.320 0.547 0.000 0.205 217 K C 1.669 178.214 176.600 -0.092 0.000 1.046 217 K CA 1.434 57.502 56.287 -0.366 0.000 0.933 217 K CB -0.971 31.055 32.500 -0.791 0.000 0.728 217 K HN 0.656 nan 8.250 nan 0.000 0.454 218 A N 1.615 124.486 122.820 0.085 0.000 2.148 218 A HA -0.159 4.490 4.320 0.547 0.000 0.222 218 A C 2.342 180.067 177.584 0.237 0.000 1.161 218 A CA 1.898 54.097 52.037 0.269 0.000 0.662 218 A CB -0.848 18.287 19.000 0.224 0.000 0.799 218 A HN 0.232 nan 8.150 nan 0.000 0.466 219 V N -3.057 116.923 119.914 0.110 0.000 2.871 219 V HA -0.100 4.349 4.120 0.547 0.000 0.256 219 V C 1.566 177.733 176.094 0.122 0.000 1.082 219 V CA 2.008 64.358 62.300 0.083 0.000 1.105 219 V CB -0.576 31.201 31.823 -0.077 0.000 0.713 219 V HN 0.341 nan 8.190 nan 0.000 0.473 220 D N 0.000 120.369 120.400 -0.053 0.000 2.224 220 D HA -0.076 4.892 4.640 0.547 0.000 0.205 220 D C 1.745 178.062 176.300 0.028 0.000 0.965 220 D CA 1.418 55.270 54.000 -0.245 0.000 0.852 220 D CB -0.207 40.024 40.800 -0.949 0.000 0.947 220 D HN 0.735 nan 8.370 nan 0.000 0.494 221 W N 0.078 121.597 121.300 0.365 0.000 2.518 221 W HA -0.009 4.977 4.660 0.544 0.000 0.273 221 W C 2.274 179.022 176.519 0.381 0.000 1.247 221 W CA -0.511 57.069 57.345 0.391 0.000 1.288 221 W CB -0.234 29.421 29.460 0.325 0.000 1.107 221 W HN 0.046 nan 8.180 nan 0.000 0.586 222 W N 1.409 122.939 121.300 0.383 0.000 2.409 222 W HA -0.107 4.880 4.660 0.546 0.000 0.299 222 W C 1.962 178.657 176.519 0.293 0.000 1.203 222 W CA 2.083 59.599 57.345 0.285 0.000 1.298 222 W CB -0.872 28.695 29.460 0.179 0.000 1.127 222 W HN -0.112 nan 8.180 nan 0.000 0.528 223 A N 1.314 124.483 122.820 0.582 0.000 1.972 223 A HA -0.207 4.441 4.320 0.547 0.000 0.219 223 A C 1.996 179.863 177.584 0.471 0.000 1.169 223 A CA 1.756 54.133 52.037 0.567 0.000 0.635 223 A CB -1.132 18.209 19.000 0.568 0.000 0.810 223 A HN 0.358 nan 8.150 nan 0.000 0.446 224 L N 0.271 121.775 121.223 0.468 0.000 2.012 224 L HA -0.066 4.603 4.340 0.547 0.000 0.210 224 L C 2.353 179.391 176.870 0.279 0.000 1.073 224 L CA 2.576 57.657 54.840 0.402 0.000 0.748 224 L CB -1.195 41.191 42.059 0.545 0.000 0.891 224 L HN 0.273 nan 8.230 nan 0.000 0.431 225 G N -1.147 107.770 108.800 0.195 0.000 2.450 225 G HA2 -0.182 4.107 3.960 0.547 0.000 0.220 225 G HA3 -0.182 4.107 3.960 0.547 0.000 0.220 225 G C 1.475 176.359 174.900 -0.027 0.000 1.130 225 G CA 1.083 46.203 45.100 0.034 0.000 0.760 225 G HN 0.381 nan 8.290 nan 0.000 0.557 226 V N 0.606 120.485 119.914 -0.059 0.000 2.307 226 V HA -0.110 4.338 4.120 0.547 0.000 0.245 226 V C 2.623 178.760 176.094 0.072 0.000 1.045 226 V CA 1.530 63.736 62.300 -0.156 0.000 1.024 226 V CB -0.560 31.055 31.823 -0.347 0.000 0.651 226 V HN 0.362 nan 8.190 nan 0.000 0.449 227 L N 0.173 121.604 121.223 0.347 0.000 1.971 227 L HA -0.201 4.467 4.340 0.547 0.000 0.215 227 L C 2.247 179.246 176.870 0.215 0.000 1.072 227 L CA 2.060 57.131 54.840 0.384 0.000 0.758 227 L CB -0.546 41.712 42.059 0.332 0.000 0.889 227 L HN 0.206 nan 8.230 nan 0.000 0.433 228 I N -1.651 119.019 120.570 0.166 0.000 2.087 228 I HA -0.406 4.093 4.170 0.547 0.000 0.240 228 I C 2.412 178.545 176.117 0.027 0.000 1.054 228 I CA 2.083 63.425 61.300 0.070 0.000 1.311 228 I CB -0.629 37.337 38.000 -0.057 0.000 1.024 228 I HN 0.410 nan 8.210 nan 0.000 0.402 229 Y N 1.554 121.801 120.300 -0.088 0.000 2.053 229 Y HA -0.351 4.526 4.550 0.545 0.000 0.277 229 Y C 2.614 178.511 175.900 -0.005 0.000 1.159 229 Y CA 2.235 60.333 58.100 -0.004 0.000 1.125 229 Y CB -0.638 37.816 38.460 -0.010 0.000 0.969 229 Y HN 0.210 nan 8.280 nan 0.000 0.492 230 E N -0.474 119.918 120.200 0.320 0.000 2.130 230 E HA -0.262 4.417 4.350 0.547 0.000 0.196 230 E C 2.170 178.765 176.600 -0.009 0.000 0.998 230 E CA 1.715 58.210 56.400 0.158 0.000 0.806 230 E CB -0.236 29.550 29.700 0.144 0.000 0.738 230 E HN 0.576 nan 8.360 nan 0.000 0.459 231 M N -0.469 119.108 119.600 -0.038 0.000 2.175 231 M HA -0.086 4.723 4.480 0.547 0.000 0.264 231 M C 2.248 178.433 176.300 -0.191 0.000 1.063 231 M CA 1.333 56.484 55.300 -0.248 0.000 1.119 231 M CB 0.076 32.651 32.600 -0.042 0.000 1.377 231 M HN 0.190 nan 8.290 nan 0.000 0.415 232 A N -0.693 122.090 122.820 -0.063 0.000 2.147 232 A HA 0.354 5.002 4.320 0.547 0.000 0.211 232 A C 2.058 179.816 177.584 0.289 0.000 1.160 232 A CA 1.083 53.110 52.037 -0.015 0.000 0.781 232 A CB -0.256 18.471 19.000 -0.456 0.000 0.842 232 A HN 0.434 nan 8.150 nan 0.000 0.475 233 A N -2.338 120.582 122.820 0.167 0.000 2.085 233 A HA 0.461 5.109 4.320 0.547 0.000 0.208 233 A C 1.820 179.315 177.584 -0.149 0.000 1.191 233 A CA 1.229 53.210 52.037 -0.092 0.000 0.799 233 A CB -0.217 18.288 19.000 -0.826 0.000 0.877 233 A HN 1.669 nan 8.150 nan 0.000 0.473 234 G N -1.952 106.786 108.800 -0.103 0.000 2.234 234 G HA2 -0.249 4.039 3.960 0.547 0.000 0.235 234 G HA3 -0.249 4.039 3.960 0.547 0.000 0.235 234 G C 0.137 175.088 174.900 0.084 0.000 0.997 234 G CA 0.594 45.688 45.100 -0.010 0.000 0.623 234 G HN 1.463 nan 8.290 nan 0.000 0.514 235 Y N -1.286 119.049 120.300 0.057 0.000 2.609 235 Y HA 0.830 5.710 4.550 0.549 0.000 0.342 235 Y C -3.017 172.983 175.900 0.167 0.000 1.058 235 Y CA -3.335 54.778 58.100 0.022 0.000 1.055 235 Y CB 0.458 38.873 38.460 -0.075 0.000 1.292 235 Y HN 0.049 nan 8.280 nan 0.000 0.476 236 P HA 0.209 nan 4.420 nan 0.000 0.278 236 P C -2.125 175.106 177.300 -0.114 0.000 1.238 236 P CA -1.654 61.478 63.100 0.053 0.000 0.794 236 P CB 0.901 32.675 31.700 0.124 0.000 0.955 237 P HA -0.011 nan 4.420 nan 0.000 0.226 237 P C -0.537 176.004 177.300 -1.264 0.000 1.153 237 P CA 1.239 63.429 63.100 -1.517 0.000 0.777 237 P CB 0.115 30.513 31.700 -2.169 0.000 0.794 238 F N 1.190 121.020 119.950 -0.201 0.000 2.902 238 F HA 0.380 5.235 4.527 0.546 0.000 0.368 238 F C -0.206 175.579 175.800 -0.025 0.000 1.202 238 F CA -1.321 56.586 58.000 -0.156 0.000 1.109 238 F CB 0.659 39.609 39.000 -0.082 0.000 1.418 238 F HN -0.230 nan 8.300 nan 0.000 0.527 239 F N 0.655 120.640 119.950 0.059 0.000 2.613 239 F HA 1.035 5.890 4.527 0.547 0.000 0.314 239 F C -0.707 175.097 175.800 0.006 0.000 1.075 239 F CA -1.662 56.357 58.000 0.032 0.000 0.945 239 F CB 1.580 40.598 39.000 0.031 0.000 1.310 239 F HN 0.566 nan 8.300 nan 0.000 0.467 240 A N 0.946 123.909 122.820 0.239 0.000 2.483 240 A HA 0.458 5.106 4.320 0.547 0.000 0.294 240 A C -1.132 176.520 177.584 0.113 0.000 1.077 240 A CA -0.689 51.422 52.037 0.123 0.000 0.633 240 A CB 0.558 19.554 19.000 -0.006 0.000 1.318 240 A HN 0.734 nan 8.150 nan 0.000 0.455 241 D N 0.948 121.387 120.400 0.065 0.000 2.325 241 D HA 0.136 5.104 4.640 0.547 0.000 0.234 241 D C -0.146 176.161 176.300 0.011 0.000 1.122 241 D CA 0.935 54.962 54.000 0.045 0.000 0.850 241 D CB 0.161 40.984 40.800 0.039 0.000 0.921 241 D HN 0.548 nan 8.370 nan 0.000 0.513 242 Q N -1.815 117.973 119.800 -0.020 0.000 2.430 242 Q HA 0.243 4.911 4.340 0.547 0.000 0.253 242 Q C -2.895 173.012 176.000 -0.154 0.000 0.945 242 Q CA -1.396 54.374 55.803 -0.055 0.000 0.964 242 Q CB 1.613 30.332 28.738 -0.033 0.000 1.460 242 Q HN -0.339 nan 8.270 nan 0.000 0.428 243 P HA -0.312 nan 4.420 nan 0.000 0.222 243 P C 1.485 178.232 177.300 -0.922 0.000 1.159 243 P CA 2.752 65.460 63.100 -0.652 0.000 0.920 243 P CB -0.135 31.342 31.700 -0.372 0.000 0.793 244 I N -2.099 118.281 120.570 -0.317 0.000 2.113 244 I HA -0.365 4.134 4.170 0.547 0.000 0.242 244 I C 2.035 178.094 176.117 -0.097 0.000 1.064 244 I CA 2.002 63.275 61.300 -0.045 0.000 1.320 244 I CB -1.542 36.483 38.000 0.041 0.000 1.028 244 I HN 0.026 nan 8.210 nan 0.000 0.406 245 Q N 1.042 120.773 119.800 -0.115 0.000 2.226 245 Q HA -0.090 4.579 4.340 0.547 0.000 0.204 245 Q C 2.400 178.336 176.000 -0.106 0.000 0.975 245 Q CA 1.669 57.423 55.803 -0.081 0.000 0.866 245 Q CB -0.236 28.465 28.738 -0.061 0.000 0.915 245 Q HN 0.666 nan 8.270 nan 0.000 0.440 246 I N -0.474 119.971 120.570 -0.209 0.000 2.286 246 I HA -0.231 4.268 4.170 0.547 0.000 0.245 246 I C 1.623 177.672 176.117 -0.113 0.000 1.104 246 I CA 0.866 62.064 61.300 -0.170 0.000 1.397 246 I CB -0.226 37.626 38.000 -0.246 0.000 1.072 246 I HN 0.148 nan 8.210 nan 0.000 0.417 247 Y N 1.549 121.819 120.300 -0.050 0.000 2.274 247 Y HA -0.191 4.687 4.550 0.546 0.000 0.290 247 Y C 2.465 178.287 175.900 -0.129 0.000 1.145 247 Y CA 0.718 58.757 58.100 -0.102 0.000 1.203 247 Y CB -1.001 37.411 38.460 -0.080 0.000 0.984 247 Y HN 0.282 nan 8.280 nan 0.000 0.533 248 E N 0.272 120.501 120.200 0.047 0.000 2.047 248 E HA -0.174 4.504 4.350 0.547 0.000 0.191 248 E C 2.026 178.596 176.600 -0.050 0.000 0.987 248 E CA 1.193 57.589 56.400 -0.006 0.000 0.799 248 E CB -0.206 29.490 29.700 -0.007 0.000 0.752 248 E HN 0.437 nan 8.360 nan 0.000 0.449 249 K N 0.770 121.140 120.400 -0.049 0.000 2.032 249 K HA -0.144 4.504 4.320 0.547 0.000 0.209 249 K C 2.201 178.643 176.600 -0.264 0.000 1.048 249 K CA 1.258 57.528 56.287 -0.028 0.000 0.927 249 K CB -0.205 32.360 32.500 0.108 0.000 0.712 249 K HN 0.117 nan 8.250 nan 0.000 0.441 250 I N 0.976 121.258 120.570 -0.479 0.000 2.127 250 I HA -0.220 4.279 4.170 0.547 0.000 0.241 250 I C 2.050 177.915 176.117 -0.419 0.000 1.075 250 I CA 1.164 61.992 61.300 -0.787 0.000 1.334 250 I CB -0.384 37.350 38.000 -0.444 0.000 1.040 250 I HN 0.038 nan 8.210 nan 0.000 0.405 251 V N -1.500 118.265 119.914 -0.248 0.000 3.563 251 V HA 0.079 4.527 4.120 0.547 0.000 0.299 251 V C 1.976 178.009 176.094 -0.103 0.000 1.290 251 V CA 0.880 63.072 62.300 -0.180 0.000 1.201 251 V CB -0.674 31.061 31.823 -0.146 0.000 1.045 251 V HN 0.460 nan 8.190 nan 0.000 0.425 252 S N 0.163 115.810 115.700 -0.088 0.000 2.406 252 S HA 0.319 5.117 4.470 0.547 0.000 0.224 252 S C 1.878 176.484 174.600 0.010 0.000 1.030 252 S CA 1.066 59.250 58.200 -0.027 0.000 0.958 252 S CB -0.170 63.026 63.200 -0.006 0.000 0.811 252 S HN 1.902 nan 8.310 nan 0.000 0.489 253 G N 1.021 109.847 108.800 0.043 0.000 2.132 253 G HA2 -0.184 4.104 3.960 0.547 0.000 0.234 253 G HA3 -0.184 4.104 3.960 0.547 0.000 0.234 253 G C -0.202 174.759 174.900 0.102 0.000 0.989 253 G CA 0.203 45.356 45.100 0.088 0.000 0.676 253 G HN 0.636 nan 8.290 nan 0.000 0.522 254 K N -0.397 120.073 120.400 0.118 0.000 2.318 254 K HA 0.783 5.432 4.320 0.547 0.000 0.249 254 K C -0.713 175.954 176.600 0.113 0.000 0.942 254 K CA -0.895 55.443 56.287 0.086 0.000 0.808 254 K CB 3.250 35.777 32.500 0.045 0.000 1.189 254 K HN 0.170 nan 8.250 nan 0.000 0.428 255 V N 2.034 121.918 119.914 -0.051 0.000 2.969 255 V HA 0.433 4.881 4.120 0.547 0.000 0.304 255 V C -0.997 174.826 176.094 -0.452 0.000 1.192 255 V CA -1.103 61.019 62.300 -0.297 0.000 0.962 255 V CB 2.179 33.752 31.823 -0.417 0.000 1.045 255 V HN 0.667 nan 8.190 nan 0.000 0.428 256 R N 2.358 122.554 120.500 -0.507 0.000 2.534 256 R HA 0.686 5.354 4.340 0.547 0.000 0.301 256 R C -1.532 174.481 176.300 -0.478 0.000 0.961 256 R CA -0.398 55.469 56.100 -0.388 0.000 0.871 256 R CB 1.942 32.130 30.300 -0.187 0.000 1.170 256 R HN 0.570 nan 8.270 nan 0.000 0.446 257 F N 2.185 122.057 119.950 -0.128 0.000 2.470 257 F HA 0.499 5.354 4.527 0.546 0.000 0.329 257 F C -1.403 174.051 175.800 -0.576 0.000 1.072 257 F CA -2.301 55.454 58.000 -0.409 0.000 0.989 257 F CB 0.575 39.418 39.000 -0.262 0.000 1.193 257 F HN 0.271 nan 8.300 nan 0.000 0.481 258 P HA 0.065 nan 4.420 nan 0.000 0.272 258 P C 0.505 177.476 177.300 -0.548 0.000 1.254 258 P CA -0.005 62.617 63.100 -0.796 0.000 0.795 258 P CB 0.557 31.419 31.700 -1.398 0.000 1.022 259 S N -0.585 114.885 115.700 -0.382 0.000 2.436 259 S HA -0.152 4.646 4.470 0.547 0.000 0.228 259 S C 1.561 176.108 174.600 -0.088 0.000 1.014 259 S CA 1.062 59.163 58.200 -0.165 0.000 0.950 259 S CB -1.294 61.869 63.200 -0.061 0.000 0.784 259 S HN 0.635 nan 8.310 nan 0.000 0.504 260 H N -0.562 118.534 119.070 0.043 0.000 2.529 260 H HA 0.330 5.214 4.556 0.547 0.000 0.277 260 H C -0.038 175.410 175.328 0.201 0.000 0.999 260 H CA -0.318 55.794 56.048 0.106 0.000 1.256 260 H CB -0.845 28.981 29.762 0.107 0.000 1.402 260 H HN 0.279 nan 8.280 nan 0.000 0.566 261 F N 3.562 123.401 119.950 -0.184 0.000 2.569 261 F HA 0.009 4.866 4.527 0.550 0.000 0.395 261 F C 1.058 176.783 175.800 -0.125 0.000 1.028 261 F CA -0.370 57.536 58.000 -0.158 0.000 1.158 261 F CB -0.275 38.538 39.000 -0.312 0.000 1.023 261 F HN 0.314 nan 8.300 nan 0.000 0.547 262 S N 1.652 117.373 115.700 0.035 0.000 2.580 262 S HA 0.064 4.862 4.470 0.547 0.000 0.266 262 S C 1.354 175.922 174.600 -0.053 0.000 1.354 262 S CA -0.221 57.989 58.200 0.018 0.000 1.008 262 S CB 0.831 64.070 63.200 0.065 0.000 0.898 262 S HN 0.667 nan 8.310 nan 0.000 0.555 263 S N 0.821 116.504 115.700 -0.027 0.000 2.368 263 S HA -0.174 4.625 4.470 0.547 0.000 0.225 263 S C 1.195 175.759 174.600 -0.060 0.000 1.030 263 S CA 1.254 59.421 58.200 -0.056 0.000 0.999 263 S CB -0.908 62.281 63.200 -0.019 0.000 0.844 263 S HN 0.786 nan 8.310 nan 0.000 0.459 264 D N 1.481 121.895 120.400 0.025 0.000 2.149 264 D HA -0.053 4.916 4.640 0.547 0.000 0.198 264 D C 1.891 178.185 176.300 -0.010 0.000 0.990 264 D CA 0.951 55.034 54.000 0.137 0.000 0.839 264 D CB -0.439 40.526 40.800 0.275 0.000 0.948 264 D HN 0.345 nan 8.370 nan 0.000 0.460 265 L N 1.305 122.373 121.223 -0.259 0.000 2.027 265 L HA -0.136 4.532 4.340 0.547 0.000 0.206 265 L C 1.950 178.407 176.870 -0.689 0.000 1.074 265 L CA 1.772 56.149 54.840 -0.772 0.000 0.745 265 L CB -0.363 41.168 42.059 -0.881 0.000 0.898 265 L HN -0.181 nan 8.230 nan 0.000 0.433 266 K N -0.309 119.725 120.400 -0.610 0.000 2.032 266 K HA -0.230 4.418 4.320 0.547 0.000 0.209 266 K C 1.886 178.077 176.600 -0.681 0.000 1.048 266 K CA 1.799 57.471 56.287 -1.025 0.000 0.927 266 K CB -0.505 31.515 32.500 -0.800 0.000 0.712 266 K HN 0.456 nan 8.250 nan 0.000 0.441 267 D N 0.753 120.949 120.400 -0.339 0.000 2.092 267 D HA -0.190 4.779 4.640 0.547 0.000 0.193 267 D C 1.793 177.986 176.300 -0.178 0.000 0.994 267 D CA 0.941 54.852 54.000 -0.148 0.000 0.828 267 D CB -0.068 40.748 40.800 0.026 0.000 0.963 267 D HN 0.038 nan 8.370 nan 0.000 0.450 268 L N 0.051 121.104 121.223 -0.283 0.000 2.042 268 L HA -0.164 4.504 4.340 0.547 0.000 0.210 268 L C 2.061 178.716 176.870 -0.359 0.000 1.076 268 L CA 1.430 55.926 54.840 -0.573 0.000 0.749 268 L CB -0.707 40.822 42.059 -0.882 0.000 0.893 268 L HN 0.209 nan 8.230 nan 0.000 0.432 269 L N -0.025 121.002 121.223 -0.328 0.000 2.141 269 L HA -0.132 4.537 4.340 0.547 0.000 0.209 269 L C 2.800 179.668 176.870 -0.004 0.000 1.094 269 L CA 1.419 56.188 54.840 -0.119 0.000 0.763 269 L CB -0.796 41.302 42.059 0.065 0.000 0.908 269 L HN 0.215 nan 8.230 nan 0.000 0.437 270 R N -0.483 120.002 120.500 -0.025 0.000 2.096 270 R HA -0.149 4.520 4.340 0.547 0.000 0.235 270 R C 1.906 178.168 176.300 -0.063 0.000 1.127 270 R CA 1.700 57.824 56.100 0.040 0.000 0.968 270 R CB -0.391 29.917 30.300 0.014 0.000 0.861 270 R HN 0.462 nan 8.270 nan 0.000 0.440 271 N N -0.103 118.450 118.700 -0.245 0.000 2.333 271 N HA -0.079 4.990 4.740 0.547 0.000 0.178 271 N C 1.317 176.768 175.510 -0.098 0.000 1.018 271 N CA 0.471 53.297 53.050 -0.373 0.000 0.882 271 N CB 0.010 37.706 38.487 -1.318 0.000 0.984 271 N HN -0.008 nan 8.380 nan 0.000 0.434 272 L N 0.485 121.675 121.223 -0.055 0.000 2.044 272 L HA 0.083 4.751 4.340 0.547 0.000 0.205 272 L C 0.672 177.573 176.870 0.053 0.000 1.075 272 L CA 1.348 56.246 54.840 0.096 0.000 0.747 272 L CB -0.451 41.650 42.059 0.069 0.000 0.903 272 L HN 0.189 nan 8.230 nan 0.000 0.435 273 L N 0.431 121.578 121.223 -0.127 0.000 2.727 273 L HA 0.153 4.821 4.340 0.547 0.000 0.237 273 L C -0.042 176.898 176.870 0.116 0.000 1.370 273 L CA -0.263 54.319 54.840 -0.431 0.000 1.248 273 L CB -0.484 41.272 42.059 -0.504 0.000 1.556 273 L HN 0.209 nan 8.230 nan 0.000 0.420 274 Q N -0.234 119.784 119.800 0.363 0.000 2.314 274 Q HA 0.213 4.881 4.340 0.547 0.000 0.259 274 Q C 0.499 176.765 176.000 0.444 0.000 0.951 274 Q CA -0.230 55.781 55.803 0.347 0.000 0.909 274 Q CB 1.930 30.799 28.738 0.218 0.000 1.236 274 Q HN 0.186 nan 8.270 nan 0.000 0.444 275 V N 2.712 122.818 119.914 0.320 0.000 2.427 275 V HA -0.119 4.330 4.120 0.547 0.000 0.248 275 V C 0.817 176.951 176.094 0.067 0.000 1.051 275 V CA 1.691 64.059 62.300 0.114 0.000 1.048 275 V CB -0.337 31.511 31.823 0.043 0.000 0.666 275 V HN 0.866 nan 8.190 nan 0.000 0.456 276 D N 2.410 122.869 120.400 0.098 0.000 2.489 276 D HA -0.000 4.968 4.640 0.547 0.000 0.237 276 D C 1.334 177.693 176.300 0.099 0.000 1.212 276 D CA -0.162 53.884 54.000 0.077 0.000 1.058 276 D CB 0.370 41.216 40.800 0.077 0.000 1.098 276 D HN 0.274 nan 8.370 nan 0.000 0.509 277 L N 2.325 123.597 121.223 0.081 0.000 2.651 277 L HA -0.060 4.609 4.340 0.547 0.000 0.236 277 L C 1.168 178.097 176.870 0.098 0.000 1.173 277 L CA 0.840 55.742 54.840 0.103 0.000 0.843 277 L CB -2.460 39.640 42.059 0.068 0.000 0.964 277 L HN 0.297 nan 8.230 nan 0.000 0.454 278 T N -4.126 110.479 114.554 0.084 0.000 3.215 278 T HA 0.321 4.999 4.350 0.547 0.000 0.271 278 T C 0.920 175.675 174.700 0.091 0.000 1.012 278 T CA -0.379 61.766 62.100 0.075 0.000 0.899 278 T CB 0.214 69.113 68.868 0.052 0.000 1.089 278 T HN 0.445 nan 8.240 nan 0.000 0.552 279 K N 0.163 120.635 120.400 0.120 0.000 2.618 279 K HA 0.209 4.857 4.320 0.547 0.000 0.205 279 K C 0.298 177.012 176.600 0.191 0.000 1.445 279 K CA -0.425 55.945 56.287 0.139 0.000 1.034 279 K CB 1.102 33.668 32.500 0.110 0.000 1.209 279 K HN 0.116 nan 8.250 nan 0.000 0.627 280 R N 1.730 122.357 120.500 0.212 0.000 2.234 280 R HA 0.174 4.842 4.340 0.547 0.000 0.324 280 R C -0.524 175.984 176.300 0.348 0.000 1.054 280 R CA -0.445 55.818 56.100 0.273 0.000 0.912 280 R CB 0.254 30.733 30.300 0.299 0.000 1.030 280 R HN -0.244 nan 8.270 nan 0.000 0.455 281 F N 2.704 122.707 119.950 0.088 0.000 2.657 281 F HA -0.007 4.847 4.527 0.545 0.000 0.354 281 F C 1.862 177.612 175.800 -0.084 0.000 1.148 281 F CA 1.937 59.939 58.000 0.004 0.000 1.368 281 F CB 0.238 39.239 39.000 0.001 0.000 1.036 281 F HN 0.920 nan 8.300 nan 0.000 0.619 282 G N 1.882 110.533 108.800 -0.249 0.000 2.458 282 G HA2 -0.414 3.875 3.960 0.547 0.000 0.237 282 G HA3 -0.414 3.875 3.960 0.547 0.000 0.237 282 G C 0.961 175.778 174.900 -0.138 0.000 1.113 282 G CA 0.559 45.259 45.100 -0.668 0.000 0.655 282 G HN 0.721 nan 8.290 nan 0.000 0.513 283 N N 0.856 119.615 118.700 0.099 0.000 2.295 283 N HA 0.443 5.512 4.740 0.547 0.000 0.221 283 N C 0.807 176.364 175.510 0.079 0.000 1.129 283 N CA -0.027 53.117 53.050 0.157 0.000 0.836 283 N CB -0.165 38.449 38.487 0.212 0.000 1.040 283 N HN 0.591 nan 8.380 nan 0.000 0.494 284 L N -0.379 120.854 121.223 0.015 0.000 2.578 284 L HA 0.379 5.047 4.340 0.547 0.000 0.259 284 L C 1.531 178.386 176.870 -0.025 0.000 1.082 284 L CA -1.067 53.773 54.840 0.001 0.000 0.843 284 L CB 0.378 42.424 42.059 -0.021 0.000 1.535 284 L HN -0.109 nan 8.230 nan 0.000 0.510 285 K N 0.267 120.651 120.400 -0.026 0.000 2.097 285 K HA -0.088 4.560 4.320 0.547 0.000 0.206 285 K C 0.908 177.476 176.600 -0.053 0.000 1.049 285 K CA 1.330 57.600 56.287 -0.029 0.000 0.933 285 K CB -0.193 32.296 32.500 -0.020 0.000 0.717 285 K HN 0.497 nan 8.250 nan 0.000 0.442 286 D N 0.234 120.582 120.400 -0.087 0.000 2.328 286 D HA 0.086 5.054 4.640 0.547 0.000 0.221 286 D C 1.183 177.392 176.300 -0.151 0.000 1.072 286 D CA 0.525 54.458 54.000 -0.112 0.000 0.850 286 D CB 0.324 41.047 40.800 -0.128 0.000 0.922 286 D HN 0.210 nan 8.370 nan 0.000 0.516 287 G N 1.544 110.261 108.800 -0.140 0.000 2.661 287 G HA2 -0.434 3.854 3.960 0.547 0.000 0.327 287 G HA3 -0.434 3.854 3.960 0.547 0.000 0.327 287 G C 1.287 175.999 174.900 -0.312 0.000 1.320 287 G CA 0.636 45.640 45.100 -0.160 0.000 0.997 287 G HN 0.285 nan 8.290 nan 0.000 0.543 288 V N 1.608 121.337 119.914 -0.310 0.000 2.453 288 V HA -0.232 4.216 4.120 0.547 0.000 0.252 288 V C 2.667 178.489 176.094 -0.454 0.000 1.068 288 V CA 3.127 65.135 62.300 -0.485 0.000 1.070 288 V CB -0.723 30.920 31.823 -0.301 0.000 0.664 288 V HN 0.671 nan 8.190 nan 0.000 0.461 289 N N 0.439 118.937 118.700 -0.338 0.000 2.272 289 N HA -0.166 4.902 4.740 0.547 0.000 0.185 289 N C 1.420 176.753 175.510 -0.296 0.000 1.014 289 N CA 1.736 54.610 53.050 -0.294 0.000 0.870 289 N CB -0.522 37.842 38.487 -0.206 0.000 0.975 289 N HN 0.591 nan 8.380 nan 0.000 0.433 290 D N 0.489 120.631 120.400 -0.429 0.000 2.309 290 D HA -0.019 4.950 4.640 0.547 0.000 0.212 290 D C 1.914 177.940 176.300 -0.457 0.000 0.968 290 D CA 0.405 54.014 54.000 -0.651 0.000 0.882 290 D CB 0.217 40.251 40.800 -1.277 0.000 0.918 290 D HN 0.380 nan 8.370 nan 0.000 0.503 291 I N 0.529 120.907 120.570 -0.319 0.000 2.522 291 I HA -0.124 4.374 4.170 0.547 0.000 0.240 291 I C 2.130 178.253 176.117 0.010 0.000 1.078 291 I CA 0.421 61.688 61.300 -0.055 0.000 1.422 291 I CB 0.063 37.896 38.000 -0.278 0.000 1.188 291 I HN -0.218 nan 8.210 nan 0.000 0.442 292 K N 0.906 121.127 120.400 -0.298 0.000 2.211 292 K HA -0.125 4.523 4.320 0.547 0.000 0.204 292 K C 1.106 177.802 176.600 0.160 0.000 1.047 292 K CA 1.188 57.301 56.287 -0.290 0.000 0.935 292 K CB -0.255 31.713 32.500 -0.887 0.000 0.728 292 K HN 0.278 nan 8.250 nan 0.000 0.452 293 N N 0.341 119.095 118.700 0.090 0.000 2.270 293 N HA -0.057 5.011 4.740 0.547 0.000 0.198 293 N C -0.176 175.476 175.510 0.236 0.000 1.117 293 N CA 0.154 53.293 53.050 0.149 0.000 0.845 293 N CB 0.092 38.599 38.487 0.032 0.000 0.980 293 N HN 0.254 nan 8.380 nan 0.000 0.486 294 H N 1.638 120.884 119.070 0.293 0.000 2.629 294 H HA 0.079 4.964 4.556 0.548 0.000 0.357 294 H C 0.705 176.249 175.328 0.359 0.000 1.121 294 H CA 0.320 56.588 56.048 0.367 0.000 1.406 294 H CB 1.341 31.413 29.762 0.517 0.000 1.456 294 H HN -0.232 nan 8.280 nan 0.000 0.579 295 K N 3.356 123.706 120.400 -0.083 0.000 2.032 295 K HA -0.245 4.404 4.320 0.547 0.000 0.218 295 K C 1.866 178.656 176.600 0.316 0.000 1.054 295 K CA 2.002 58.339 56.287 0.084 0.000 0.941 295 K CB -0.784 31.674 32.500 -0.071 0.000 0.720 295 K HN 0.665 nan 8.250 nan 0.000 0.449 296 W N -0.034 121.481 121.300 0.358 0.000 2.336 296 W HA -0.170 4.815 4.660 0.541 0.000 0.277 296 W C 0.873 177.309 176.519 -0.138 0.000 1.211 296 W CA 1.333 58.692 57.345 0.024 0.000 1.187 296 W CB -0.162 29.203 29.460 -0.159 0.000 1.132 296 W HN 0.038 nan 8.180 nan 0.000 0.562 297 F N -0.364 119.725 119.950 0.231 0.000 2.664 297 F HA 0.291 5.143 4.527 0.542 0.000 0.303 297 F C 2.124 177.916 175.800 -0.014 0.000 1.092 297 F CA 0.428 58.450 58.000 0.037 0.000 1.305 297 F CB -0.928 38.262 39.000 0.318 0.000 1.054 297 F HN -0.080 nan 8.300 nan 0.000 0.565 298 A N -0.000 122.902 122.820 0.137 0.000 1.986 298 A HA -0.250 4.398 4.320 0.547 0.000 0.220 298 A C 2.267 179.848 177.584 -0.004 0.000 1.171 298 A CA 2.433 54.515 52.037 0.075 0.000 0.640 298 A CB -1.189 17.835 19.000 0.041 0.000 0.811 298 A HN 0.381 nan 8.150 nan 0.000 0.451 299 T N -3.585 110.917 114.554 -0.087 0.000 3.081 299 T HA 0.125 4.804 4.350 0.547 0.000 0.250 299 T C 0.592 175.196 174.700 -0.160 0.000 1.100 299 T CA 0.697 62.724 62.100 -0.122 0.000 1.038 299 T CB -0.498 68.270 68.868 -0.166 0.000 0.962 299 T HN 0.231 nan 8.240 nan 0.000 0.516 300 T N 3.528 117.959 114.554 -0.205 0.000 2.761 300 T HA 0.212 4.891 4.350 0.547 0.000 0.296 300 T C -0.477 173.983 174.700 -0.400 0.000 0.934 300 T CA -0.467 61.404 62.100 -0.382 0.000 1.091 300 T CB 0.956 69.433 68.868 -0.652 0.000 0.896 300 T HN 0.203 nan 8.240 nan 0.000 0.515 301 D N 2.330 122.562 120.400 -0.280 0.000 2.456 301 D HA 0.109 5.078 4.640 0.547 0.000 0.219 301 D C 0.306 176.541 176.300 -0.107 0.000 1.126 301 D CA -0.648 53.277 54.000 -0.125 0.000 0.890 301 D CB 0.365 41.142 40.800 -0.040 0.000 1.025 301 D HN 0.617 nan 8.370 nan 0.000 0.511 302 W N 2.728 124.049 121.300 0.036 0.000 2.338 302 W HA -0.180 4.797 4.660 0.528 0.000 0.304 302 W C 2.031 178.593 176.519 0.072 0.000 1.212 302 W CA -0.071 57.296 57.345 0.038 0.000 1.264 302 W CB -0.161 29.297 29.460 -0.003 0.000 1.142 302 W HN 0.431 nan 8.180 nan 0.000 0.512 303 I N 0.398 121.122 120.570 0.257 0.000 2.394 303 I HA -0.210 4.288 4.170 0.547 0.000 0.251 303 I C 2.518 178.746 176.117 0.186 0.000 1.136 303 I CA 1.524 62.934 61.300 0.184 0.000 1.425 303 I CB -1.314 36.748 38.000 0.104 0.000 1.079 303 I HN -0.025 nan 8.210 nan 0.000 0.425 304 A N 0.302 123.202 122.820 0.134 0.000 1.858 304 A HA -0.199 4.450 4.320 0.547 0.000 0.216 304 A C 2.254 179.927 177.584 0.149 0.000 1.190 304 A CA 1.704 53.805 52.037 0.107 0.000 0.617 304 A CB -0.894 18.144 19.000 0.064 0.000 0.827 304 A HN 0.276 nan 8.150 nan 0.000 0.443 305 I N -1.720 118.949 120.570 0.165 0.000 2.099 305 I HA -0.257 4.241 4.170 0.547 0.000 0.239 305 I C 2.343 178.646 176.117 0.310 0.000 1.066 305 I CA 1.751 63.184 61.300 0.221 0.000 1.324 305 I CB -0.843 37.218 38.000 0.102 0.000 1.037 305 I HN 0.541 nan 8.210 nan 0.000 0.401 306 Y N 1.276 121.701 120.300 0.208 0.000 2.193 306 Y HA -0.303 4.587 4.550 0.567 0.000 0.285 306 Y C 2.280 178.098 175.900 -0.137 0.000 1.166 306 Y CA 1.835 59.974 58.100 0.066 0.000 1.181 306 Y CB -0.340 38.090 38.460 -0.050 0.000 0.976 306 Y HN 0.319 nan 8.280 nan 0.000 0.520 307 Q N 0.137 119.903 119.800 -0.056 0.000 2.444 307 Q HA 0.061 4.729 4.340 0.547 0.000 0.206 307 Q C 0.106 175.972 176.000 -0.225 0.000 0.948 307 Q CA 0.220 55.926 55.803 -0.162 0.000 0.946 307 Q CB 0.119 28.866 28.738 0.015 0.000 1.027 307 Q HN 0.384 nan 8.270 nan 0.000 0.513 308 R N 0.528 120.874 120.500 -0.257 0.000 3.525 308 R HA -0.214 4.454 4.340 0.547 0.000 0.276 308 R C 0.446 176.727 176.300 -0.032 0.000 1.116 308 R CA 1.219 57.077 56.100 -0.403 0.000 0.745 308 R CB -1.416 28.492 30.300 -0.654 0.000 1.185 308 R HN 0.379 nan 8.270 nan 0.000 0.454 309 K N -1.635 118.820 120.400 0.091 0.000 2.374 309 K HA 0.194 4.842 4.320 0.547 0.000 0.202 309 K C 0.374 177.061 176.600 0.144 0.000 1.040 309 K CA -0.275 56.070 56.287 0.097 0.000 1.085 309 K CB 0.867 33.394 32.500 0.045 0.000 0.873 309 K HN -0.030 nan 8.250 nan 0.000 0.539 310 V N 3.357 123.428 119.914 0.261 0.000 2.834 310 V HA 0.044 4.493 4.120 0.547 0.000 0.301 310 V C -0.183 175.970 176.094 0.097 0.000 1.066 310 V CA -0.677 61.738 62.300 0.192 0.000 1.052 310 V CB 1.165 33.159 31.823 0.285 0.000 1.021 310 V HN 0.306 nan 8.190 nan 0.000 0.480 311 E N 2.893 123.039 120.200 -0.090 0.000 2.220 311 E HA 0.434 5.112 4.350 0.547 0.000 0.272 311 E C 0.167 176.416 176.600 -0.585 0.000 1.099 311 E CA -0.066 56.189 56.400 -0.240 0.000 0.907 311 E CB -0.057 29.510 29.700 -0.221 0.000 1.022 311 E HN 0.764 nan 8.360 nan 0.000 0.428 312 A N 5.911 128.349 122.820 -0.637 0.000 2.520 312 A HA 0.184 4.832 4.320 0.547 0.000 0.245 312 A C -0.920 176.147 177.584 -0.861 0.000 1.072 312 A CA -1.031 50.371 52.037 -1.058 0.000 0.761 312 A CB 0.074 18.700 19.000 -0.624 0.000 1.004 312 A HN 0.628 nan 8.150 nan 0.000 0.499 313 P HA -0.032 nan 4.420 nan 0.000 0.221 313 P C -0.111 176.860 177.300 -0.549 0.000 1.150 313 P CA 1.160 63.749 63.100 -0.851 0.000 0.800 313 P CB 0.011 30.953 31.700 -1.264 0.000 0.787 314 F N 0.108 119.683 119.950 -0.624 0.000 2.622 314 F HA 0.477 5.333 4.527 0.549 0.000 0.318 314 F C -1.928 173.733 175.800 -0.232 0.000 1.135 314 F CA -1.842 55.937 58.000 -0.369 0.000 1.015 314 F CB 1.122 39.927 39.000 -0.324 0.000 1.275 314 F HN -0.378 nan 8.300 nan 0.000 0.457 315 I N 7.704 127.844 120.570 -0.716 0.000 2.359 315 I HA 0.312 4.810 4.170 0.547 0.000 0.284 315 I C -2.121 173.535 176.117 -0.768 0.000 1.018 315 I CA -2.213 58.664 61.300 -0.706 0.000 1.173 315 I CB 1.282 39.131 38.000 -0.252 0.000 1.326 315 I HN 0.439 nan 8.210 nan 0.000 0.462 316 P HA 0.048 nan 4.420 nan 0.000 0.269 316 P C -0.568 176.755 177.300 0.037 0.000 1.217 316 P CA -0.390 62.525 63.100 -0.308 0.000 0.783 316 P CB 1.209 32.785 31.700 -0.206 0.000 0.898 317 K N 2.012 122.493 120.400 0.135 0.000 2.185 317 K HA 0.443 5.091 4.320 0.547 0.000 0.269 317 K C -0.952 175.742 176.600 0.156 0.000 0.987 317 K CA -0.635 55.693 56.287 0.068 0.000 0.865 317 K CB -0.060 32.439 32.500 -0.001 0.000 1.090 317 K HN 0.381 nan 8.250 nan 0.000 0.450 318 F N 2.010 121.975 119.950 0.026 0.000 2.403 318 F HA 0.519 5.379 4.527 0.556 0.000 0.355 318 F C 0.284 176.109 175.800 0.042 0.000 1.119 318 F CA -1.178 56.848 58.000 0.043 0.000 1.007 318 F CB 1.492 40.513 39.000 0.034 0.000 1.194 318 F HN 0.332 nan 8.300 nan 0.000 0.443 319 K N 2.351 122.799 120.400 0.080 0.000 2.522 319 K HA 0.527 5.175 4.320 0.547 0.000 0.194 319 K C 0.295 176.944 176.600 0.082 0.000 1.026 319 K CA 0.190 56.490 56.287 0.020 0.000 1.119 319 K CB -0.032 32.487 32.500 0.032 0.000 0.856 319 K HN 1.082 nan 8.250 nan 0.000 0.513 320 G N 0.510 109.420 108.800 0.182 0.000 2.345 320 G HA2 0.016 4.305 3.960 0.547 0.000 0.310 320 G HA3 0.016 4.305 3.960 0.547 0.000 0.310 320 G C -3.074 171.930 174.900 0.174 0.000 1.476 320 G CA -1.253 43.952 45.100 0.175 0.000 0.978 320 G HN -0.122 nan 8.290 nan 0.000 0.656 321 P HA 0.389 nan 4.420 nan 0.000 0.267 321 P C 0.982 178.210 177.300 -0.120 0.000 1.209 321 P CA 1.601 64.743 63.100 0.069 0.000 0.763 321 P CB 0.919 32.695 31.700 0.127 0.000 0.816 322 G N 2.065 110.701 108.800 -0.275 0.000 2.137 322 G HA2 -0.216 4.073 3.960 0.547 0.000 0.237 322 G HA3 -0.216 4.073 3.960 0.547 0.000 0.237 322 G C -0.018 174.816 174.900 -0.111 0.000 1.002 322 G CA 0.142 44.898 45.100 -0.575 0.000 0.702 322 G HN 0.717 nan 8.290 nan 0.000 0.515 323 D N -0.050 120.411 120.400 0.101 0.000 2.344 323 D HA 0.588 5.557 4.640 0.547 0.000 0.244 323 D C 1.398 177.871 176.300 0.287 0.000 1.134 323 D CA 0.915 55.018 54.000 0.172 0.000 0.930 323 D CB 0.718 41.640 40.800 0.203 0.000 1.175 323 D HN 0.463 nan 8.370 nan 0.000 0.437 324 T N -1.722 112.995 114.554 0.272 0.000 3.641 324 T HA 0.157 4.835 4.350 0.547 0.000 0.313 324 T C 0.849 175.751 174.700 0.337 0.000 0.952 324 T CA -0.476 61.867 62.100 0.405 0.000 1.004 324 T CB -0.499 68.562 68.868 0.322 0.000 1.209 324 T HN 0.142 nan 8.240 nan 0.000 0.493 325 S N 2.404 118.243 115.700 0.231 0.000 2.474 325 S HA -0.013 4.785 4.470 0.547 0.000 0.235 325 S C 1.650 176.326 174.600 0.126 0.000 0.997 325 S CA 0.462 58.757 58.200 0.158 0.000 0.949 325 S CB -0.242 63.030 63.200 0.121 0.000 0.766 325 S HN 0.577 nan 8.310 nan 0.000 0.517 326 N N 0.396 119.167 118.700 0.117 0.000 2.322 326 N HA 0.209 5.278 4.740 0.547 0.000 0.194 326 N C -0.813 174.519 175.510 -0.298 0.000 1.126 326 N CA 0.332 53.338 53.050 -0.073 0.000 0.845 326 N CB 0.181 38.622 38.487 -0.076 0.000 0.976 326 N HN 0.295 nan 8.380 nan 0.000 0.475 327 F N 0.474 120.508 119.950 0.141 0.000 2.563 327 F HA 0.307 5.156 4.527 0.537 0.000 0.316 327 F C 0.594 176.461 175.800 0.112 0.000 1.076 327 F CA -1.164 56.934 58.000 0.164 0.000 0.921 327 F CB 1.324 40.461 39.000 0.228 0.000 1.209 327 F HN -0.252 nan 8.300 nan 0.000 0.462 328 D N 0.885 121.444 120.400 0.264 0.000 2.371 328 D HA 0.129 5.098 4.640 0.547 0.000 0.242 328 D C -0.663 175.608 176.300 -0.049 0.000 1.218 328 D CA 0.024 54.036 54.000 0.019 0.000 0.945 328 D CB 0.615 41.322 40.800 -0.156 0.000 1.137 328 D HN 0.350 nan 8.370 nan 0.000 0.464 329 D N 0.037 120.342 120.400 -0.158 0.000 2.177 329 D HA 0.246 5.214 4.640 0.547 0.000 0.247 329 D C -0.502 175.622 176.300 -0.294 0.000 1.063 329 D CA -0.025 53.918 54.000 -0.095 0.000 0.867 329 D CB 0.783 41.567 40.800 -0.026 0.000 1.168 329 D HN 0.226 nan 8.370 nan 0.000 0.445 330 Y N 0.237 120.571 120.300 0.057 0.000 2.485 330 Y HA 0.143 5.021 4.550 0.546 0.000 0.345 330 Y C 0.555 176.475 175.900 0.033 0.000 0.998 330 Y CA -1.135 56.990 58.100 0.042 0.000 1.059 330 Y CB 1.298 39.778 38.460 0.034 0.000 1.234 330 Y HN 0.245 nan 8.280 nan 0.000 0.461 331 E N 1.708 122.009 120.200 0.169 0.000 2.417 331 E HA 0.062 4.740 4.350 0.547 0.000 0.261 331 E C -0.892 175.771 176.600 0.106 0.000 1.000 331 E CA -0.390 56.074 56.400 0.106 0.000 0.919 331 E CB 0.521 30.269 29.700 0.080 0.000 0.955 331 E HN 0.337 nan 8.360 nan 0.000 0.455 332 E N 2.983 123.232 120.200 0.082 0.000 2.338 332 E HA 0.077 4.756 4.350 0.547 0.000 0.272 332 E C -0.515 176.115 176.600 0.051 0.000 1.029 332 E CA -0.007 56.433 56.400 0.067 0.000 0.872 332 E CB 1.155 30.891 29.700 0.060 0.000 1.015 332 E HN 0.629 nan 8.360 nan 0.000 0.417 333 E N 2.655 122.880 120.200 0.042 0.000 2.246 333 E HA 0.116 4.795 4.350 0.547 0.000 0.266 333 E C -0.675 175.945 176.600 0.033 0.000 0.880 333 E CA -0.613 55.807 56.400 0.034 0.000 0.762 333 E CB 1.164 30.881 29.700 0.028 0.000 1.180 333 E HN 0.213 nan 8.360 nan 0.000 0.416 334 E N 2.779 122.999 120.200 0.034 0.000 2.437 334 E HA 0.030 4.708 4.350 0.547 0.000 0.263 334 E C 0.248 176.872 176.600 0.040 0.000 1.030 334 E CA 0.159 56.581 56.400 0.038 0.000 0.934 334 E CB 0.552 30.273 29.700 0.036 0.000 0.943 334 E HN 0.462 nan 8.360 nan 0.000 0.444 335 I N 3.216 123.817 120.570 0.053 0.000 2.441 335 I HA 0.093 4.591 4.170 0.547 0.000 0.287 335 I C 0.678 176.831 176.117 0.061 0.000 1.049 335 I CA 0.118 61.458 61.300 0.066 0.000 1.381 335 I CB 0.283 38.347 38.000 0.105 0.000 1.409 335 I HN 0.226 nan 8.210 nan 0.000 0.523 336 R N 5.036 125.567 120.500 0.051 0.000 2.599 336 R HA 0.709 5.378 4.340 0.547 0.000 0.295 336 R C -1.208 175.121 176.300 0.049 0.000 0.963 336 R CA -0.796 55.330 56.100 0.044 0.000 0.883 336 R CB 2.266 32.583 30.300 0.028 0.000 1.171 336 R HN 0.307 nan 8.270 nan 0.000 0.450 337 V N 1.773 121.720 119.914 0.055 0.000 2.357 337 V HA 0.186 4.634 4.120 0.547 0.000 0.281 337 V C 0.293 176.412 176.094 0.043 0.000 1.015 337 V CA -0.737 61.599 62.300 0.060 0.000 0.827 337 V CB 1.302 33.179 31.823 0.090 0.000 1.018 337 V HN 0.841 nan 8.190 nan 0.000 0.432 338 S N 3.176 118.894 115.700 0.030 0.000 2.560 338 S HA 0.169 4.967 4.470 0.547 0.000 0.276 338 S C 1.409 176.026 174.600 0.029 0.000 1.350 338 S CA 0.097 58.312 58.200 0.025 0.000 1.024 338 S CB 0.343 63.553 63.200 0.017 0.000 0.864 338 S HN 0.764 nan 8.310 nan 0.000 0.536 339 I N 0.244 120.829 120.570 0.025 0.000 3.564 339 I HA 0.262 4.760 4.170 0.547 0.000 0.294 339 I C -0.049 176.083 176.117 0.025 0.000 1.289 339 I CA 0.092 61.407 61.300 0.025 0.000 1.325 339 I CB -0.200 37.812 38.000 0.021 0.000 1.039 339 I HN 0.211 nan 8.210 nan 0.000 0.474 340 N N 2.374 121.088 118.700 0.024 0.000 2.238 340 N HA 0.254 5.322 4.740 0.547 0.000 0.302 340 N C -1.020 174.506 175.510 0.026 0.000 1.072 340 N CA -0.512 52.552 53.050 0.024 0.000 0.792 340 N CB 2.075 40.574 38.487 0.020 0.000 1.425 340 N HN 0.223 nan 8.380 nan 0.000 0.478 341 E N 1.130 121.348 120.200 0.030 0.000 2.384 341 E HA -0.008 4.670 4.350 0.547 0.000 0.266 341 E C 0.350 176.968 176.600 0.031 0.000 1.012 341 E CA -0.075 56.345 56.400 0.034 0.000 0.901 341 E CB 0.641 30.367 29.700 0.043 0.000 0.967 341 E HN 0.273 nan 8.360 nan 0.000 0.435 342 K N 2.356 122.772 120.400 0.027 0.000 2.214 342 K HA 0.118 4.766 4.320 0.547 0.000 0.201 342 K C 0.189 176.824 176.600 0.057 0.000 1.049 342 K CA 0.474 56.779 56.287 0.030 0.000 0.978 342 K CB 0.429 32.935 32.500 0.010 0.000 0.842 342 K HN 0.459 nan 8.250 nan 0.000 0.474 343 C N 1.139 120.499 119.300 0.098 0.000 3.498 343 C HA 0.363 5.151 4.460 0.547 0.000 0.218 343 C C 1.553 176.660 174.990 0.195 0.000 1.284 343 C CA -1.289 57.827 59.018 0.163 0.000 1.343 343 C CB 0.101 28.029 27.740 0.313 0.000 1.825 343 C HN 0.515 nan 8.230 nan 0.000 0.518 344 G N 2.922 111.786 108.800 0.108 0.000 2.552 344 G HA2 -0.216 4.073 3.960 0.547 0.000 0.216 344 G HA3 -0.216 4.073 3.960 0.547 0.000 0.216 344 G C 1.793 176.744 174.900 0.085 0.000 1.240 344 G CA 1.268 46.427 45.100 0.098 0.000 0.796 344 G HN 0.620 nan 8.290 nan 0.000 0.568 345 K N 0.934 121.354 120.400 0.034 0.000 2.097 345 K HA -0.061 4.587 4.320 0.547 0.000 0.206 345 K C 2.039 178.605 176.600 -0.056 0.000 1.049 345 K CA 1.683 57.970 56.287 -0.001 0.000 0.933 345 K CB -0.619 31.870 32.500 -0.018 0.000 0.717 345 K HN 0.313 nan 8.250 nan 0.000 0.442 346 E N 0.515 120.637 120.200 -0.129 0.000 2.097 346 E HA -0.115 4.563 4.350 0.547 0.000 0.196 346 E C 1.073 177.366 176.600 -0.512 0.000 1.000 346 E CA 1.432 57.604 56.400 -0.381 0.000 0.804 346 E CB -0.293 29.052 29.700 -0.593 0.000 0.740 346 E HN 0.434 nan 8.360 nan 0.000 0.454 347 F N -0.203 119.746 119.950 -0.001 0.000 2.668 347 F HA 0.198 5.053 4.527 0.546 0.000 0.301 347 F C 1.719 177.565 175.800 0.077 0.000 1.106 347 F CA -0.035 57.984 58.000 0.032 0.000 1.289 347 F CB 0.013 38.989 39.000 -0.040 0.000 1.006 347 F HN -0.070 nan 8.300 nan 0.000 0.535 348 S N 0.511 116.303 115.700 0.153 0.000 2.392 348 S HA -0.319 4.479 4.470 0.547 0.000 0.232 348 S C 1.699 176.378 174.600 0.132 0.000 1.041 348 S CA 1.836 60.111 58.200 0.125 0.000 1.026 348 S CB -0.718 62.518 63.200 0.060 0.000 0.845 348 S HN 0.713 nan 8.310 nan 0.000 0.465 349 E N -0.173 120.096 120.200 0.117 0.000 2.502 349 E HA 0.157 4.836 4.350 0.547 0.000 0.194 349 E C 0.482 177.152 176.600 0.117 0.000 1.062 349 E CA -0.485 55.963 56.400 0.079 0.000 0.867 349 E CB -0.261 29.448 29.700 0.015 0.000 0.888 349 E HN 0.564 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.999 119.950 0.081 0.000 2.286 350 F HA 0.000 4.855 4.527 0.546 0.000 0.279 350 F CA 0.000 58.048 58.000 0.080 0.000 1.383 350 F CB 0.000 39.072 39.000 0.121 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574