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 2hs8_1_A DATA FIRST_RESID 7 DATA SEQUENCE DGNNPLFSPY KMGKFNLSHR VVLAPMTRCR ALNNIPQAAL GEYYEQRATA DATA SEQUENCE GGFLITEGTM ISPTSAGFPH VPGIFTKEQV REWKKIVDVV HAKGAVIFCQ DATA SEQUENCE LWHVGRASHE VYQPAGAAPI SSTEKPISNR WRILMPDGTH GIYPKPRAIG DATA SEQUENCE TYEISQVVED YRRSALNAIE AGFDGIEIHG AHGYLIDQFL KDGINDRTDE DATA SEQUENCE YGGSLANRCK FITQVVQAVV SAIGADRVGV RVSPAIDHLD AMDSNPLSLG DATA SEQUENCE LAVVERLNKI QLHSGSKLAY LHVTQPRXXX XXXXXXXXLG SEEEEARLMR DATA SEQUENCE TLRNAYQGTF ICSGGYTREL GIEAVAQGDA DLVSYGRLFI SNPDLVMRIK DATA SEQUENCE LNAPLNKFNR KTFYTQDPVV GYTDYPFL 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.328 176.300 0.047 0.000 2.045 7 D CA 0.000 54.024 54.000 0.040 0.000 0.868 7 D CB 0.000 40.820 40.800 0.033 0.000 0.688 8 G N -0.667 108.159 108.800 0.043 0.000 3.044 8 G HA2 0.381 4.413 3.960 0.120 0.000 0.223 8 G HA3 0.381 4.413 3.960 0.120 0.000 0.223 8 G C 1.185 176.115 174.900 0.050 0.000 1.123 8 G CA 1.719 46.847 45.100 0.046 0.000 0.765 8 G HN 1.093 nan 8.290 nan 0.000 0.546 9 N N 1.292 120.021 118.700 0.049 0.000 2.523 9 N HA 0.086 4.899 4.740 0.120 0.000 0.208 9 N C 0.845 176.402 175.510 0.079 0.000 1.313 9 N CA 0.336 53.415 53.050 0.049 0.000 0.853 9 N CB -0.628 37.884 38.487 0.042 0.000 1.090 9 N HN 0.201 nan 8.380 nan 0.000 0.463 10 N N -0.389 118.370 118.700 0.097 0.000 2.501 10 N HA -0.106 4.706 4.740 0.120 0.000 0.291 10 N C -1.815 173.797 175.510 0.170 0.000 1.304 10 N CA 0.645 53.789 53.050 0.158 0.000 0.686 10 N CB 0.089 38.721 38.487 0.243 0.000 0.924 10 N HN 0.396 nan 8.380 nan 0.000 0.533 11 P HA -0.070 nan 4.420 nan 0.000 0.233 11 P C 1.663 178.989 177.300 0.044 0.000 1.167 11 P CA 0.447 63.595 63.100 0.080 0.000 0.770 11 P CB 0.282 32.014 31.700 0.054 0.000 0.837 12 L N -1.978 119.258 121.223 0.022 0.000 2.362 12 L HA -0.007 4.405 4.340 0.120 0.000 0.219 12 L C 1.371 177.983 176.870 -0.429 0.000 1.134 12 L CA 1.051 55.785 54.840 -0.178 0.000 0.807 12 L CB -0.579 41.351 42.059 -0.215 0.000 0.927 12 L HN -0.109 nan 8.230 nan 0.000 0.447 13 F N -0.979 119.017 119.950 0.076 0.000 2.708 13 F HA 0.124 4.722 4.527 0.119 0.000 0.300 13 F C 1.133 176.988 175.800 0.093 0.000 1.118 13 F CA -0.597 57.461 58.000 0.097 0.000 1.307 13 F CB 0.244 39.276 39.000 0.054 0.000 0.986 13 F HN -0.093 nan 8.300 nan 0.000 0.522 14 S N -0.283 115.502 115.700 0.143 0.000 2.508 14 S HA 0.570 5.112 4.470 0.120 0.000 0.284 14 S C -2.687 171.982 174.600 0.115 0.000 1.192 14 S CA -1.774 56.502 58.200 0.126 0.000 1.070 14 S CB 1.509 64.769 63.200 0.101 0.000 1.004 14 S HN -0.162 nan 8.310 nan 0.000 0.493 15 P HA 0.175 nan 4.420 nan 0.000 0.270 15 P C -1.244 176.143 177.300 0.145 0.000 1.221 15 P CA 0.093 63.251 63.100 0.097 0.000 0.788 15 P CB 0.112 31.849 31.700 0.060 0.000 0.904 16 Y N 0.057 120.340 120.300 -0.028 0.000 2.482 16 Y HA 0.347 4.964 4.550 0.112 0.000 0.334 16 Y C -0.707 175.167 175.900 -0.043 0.000 1.091 16 Y CA -1.044 57.035 58.100 -0.036 0.000 1.027 16 Y CB 1.831 40.260 38.460 -0.051 0.000 1.306 16 Y HN 0.116 nan 8.280 nan 0.000 0.446 17 K N 7.218 127.104 120.400 -0.855 0.000 2.299 17 K HA 0.354 4.746 4.320 0.120 0.000 0.268 17 K C -0.865 175.356 176.600 -0.633 0.000 1.075 17 K CA -0.535 55.418 56.287 -0.557 0.000 0.936 17 K CB 0.477 32.731 32.500 -0.409 0.000 1.228 17 K HN 0.887 nan 8.250 nan 0.000 0.454 18 M N 5.755 125.220 119.600 -0.225 0.000 2.852 18 M HA 0.148 4.700 4.480 0.120 0.000 0.321 18 M C 0.402 176.706 176.300 0.008 0.000 1.337 18 M CA 0.539 55.837 55.300 -0.003 0.000 1.406 18 M CB -0.179 32.444 32.600 0.037 0.000 1.152 18 M HN 1.009 nan 8.290 nan 0.000 0.508 19 G N 3.885 112.647 108.800 -0.063 0.000 2.543 19 G HA2 -0.378 3.654 3.960 0.120 0.000 0.286 19 G HA3 -0.378 3.654 3.960 0.120 0.000 0.286 19 G C 0.319 175.092 174.900 -0.211 0.000 1.153 19 G CA 0.550 45.597 45.100 -0.089 0.000 0.968 19 G HN 0.825 nan 8.290 nan 0.000 0.544 20 K N 0.359 120.522 120.400 -0.395 0.000 2.404 20 K HA 0.402 4.794 4.320 0.120 0.000 0.194 20 K C 0.055 176.269 176.600 -0.643 0.000 1.023 20 K CA 0.093 56.070 56.287 -0.517 0.000 1.094 20 K CB 0.132 32.297 32.500 -0.558 0.000 0.841 20 K HN 0.301 nan 8.250 nan 0.000 0.523 21 F N 2.235 122.138 119.950 -0.078 0.000 2.361 21 F HA 0.248 4.764 4.527 -0.019 0.000 0.364 21 F C 0.682 176.408 175.800 -0.124 0.000 1.120 21 F CA -0.772 57.171 58.000 -0.095 0.000 1.102 21 F CB 0.709 39.631 39.000 -0.131 0.000 1.183 21 F HN 0.107 nan 8.300 nan 0.000 0.476 22 N N 5.592 124.306 118.700 0.022 0.000 2.411 22 N HA 0.543 5.355 4.740 0.120 0.000 0.259 22 N C -0.625 174.887 175.510 0.004 0.000 1.103 22 N CA -0.426 52.610 53.050 -0.023 0.000 0.954 22 N CB 0.374 38.843 38.487 -0.031 0.000 1.085 22 N HN 0.590 nan 8.380 nan 0.000 0.485 23 L N 1.160 122.375 121.223 -0.014 0.000 2.322 23 L HA 0.385 4.798 4.340 0.120 0.000 0.279 23 L C 1.608 178.462 176.870 -0.027 0.000 1.036 23 L CA -0.749 54.069 54.840 -0.038 0.000 0.807 23 L CB 1.951 43.977 42.059 -0.055 0.000 1.226 23 L HN 0.718 nan 8.230 nan 0.000 0.433 24 S N -0.323 115.342 115.700 -0.058 0.000 2.501 24 S HA 0.036 4.579 4.470 0.120 0.000 0.220 24 S C 0.215 174.874 174.600 0.097 0.000 0.997 24 S CA 0.190 58.413 58.200 0.038 0.000 0.919 24 S CB -0.288 62.974 63.200 0.102 0.000 0.778 24 S HN 0.866 nan 8.310 nan 0.000 0.523 25 H N -1.133 117.951 119.070 0.024 0.000 2.948 25 H HA 0.639 5.286 4.556 0.152 0.000 0.315 25 H C -0.305 174.946 175.328 -0.129 0.000 1.360 25 H CA -1.252 54.723 56.048 -0.122 0.000 1.125 25 H CB 0.568 30.159 29.762 -0.285 0.000 1.844 25 H HN -0.119 nan 8.280 nan 0.000 0.529 26 R N 0.489 120.981 120.500 -0.013 0.000 2.468 26 R HA 0.323 4.736 4.340 0.120 0.000 0.280 26 R C -0.562 175.761 176.300 0.038 0.000 0.963 26 R CA -0.113 55.959 56.100 -0.045 0.000 1.083 26 R CB 0.746 30.970 30.300 -0.126 0.000 1.200 26 R HN 0.251 nan 8.270 nan 0.000 0.541 27 V N 2.016 122.082 119.914 0.254 0.000 2.385 27 V HA 0.189 4.381 4.120 0.120 0.000 0.269 27 V C 0.163 176.445 176.094 0.314 0.000 1.043 27 V CA -0.478 61.958 62.300 0.226 0.000 0.906 27 V CB 1.556 33.387 31.823 0.014 0.000 0.995 27 V HN -0.109 nan 8.190 nan 0.000 0.467 28 V N 6.075 126.107 119.914 0.197 0.000 2.513 28 V HA 0.389 4.581 4.120 0.120 0.000 0.299 28 V C -0.121 176.015 176.094 0.069 0.000 1.035 28 V CA -0.792 61.523 62.300 0.025 0.000 0.889 28 V CB 1.878 33.569 31.823 -0.220 0.000 0.988 28 V HN 0.722 nan 8.190 nan 0.000 0.440 29 L N 5.255 126.368 121.223 -0.183 0.000 2.385 29 L HA 0.615 5.027 4.340 0.120 0.000 0.281 29 L C 0.639 177.325 176.870 -0.305 0.000 1.106 29 L CA 0.364 54.950 54.840 -0.424 0.000 0.856 29 L CB 0.204 41.794 42.059 -0.781 0.000 1.186 29 L HN 0.796 nan 8.230 nan 0.000 0.453 30 A N 7.889 130.628 122.820 -0.136 0.000 2.407 30 A HA 0.521 4.914 4.320 0.120 0.000 0.248 30 A C -2.274 175.235 177.584 -0.124 0.000 1.082 30 A CA -1.130 50.843 52.037 -0.107 0.000 0.785 30 A CB -0.580 18.397 19.000 -0.038 0.000 1.020 30 A HN 0.699 nan 8.150 nan 0.000 0.489 31 P HA 0.186 nan 4.420 nan 0.000 0.270 31 P C -0.956 176.258 177.300 -0.143 0.000 1.242 31 P CA 0.734 63.755 63.100 -0.132 0.000 0.768 31 P CB 0.336 31.916 31.700 -0.200 0.000 0.820 32 M N 2.145 121.698 119.600 -0.080 0.000 2.213 32 M HA 0.208 4.760 4.480 0.120 0.000 0.286 32 M C -0.027 176.227 176.300 -0.077 0.000 1.008 32 M CA -0.358 54.873 55.300 -0.115 0.000 0.937 32 M CB 2.362 34.882 32.600 -0.135 0.000 1.600 32 M HN 0.080 nan 8.290 nan 0.000 0.450 33 T N 3.406 117.885 114.554 -0.125 0.000 2.834 33 T HA 0.244 4.666 4.350 0.120 0.000 0.298 33 T C 0.980 175.699 174.700 0.032 0.000 0.966 33 T CA -0.139 61.939 62.100 -0.037 0.000 1.141 33 T CB 0.563 69.322 68.868 -0.181 0.000 0.905 33 T HN 0.515 nan 8.240 nan 0.000 0.535 34 R N 0.906 121.420 120.500 0.022 0.000 2.487 34 R HA 0.218 4.630 4.340 0.120 0.000 0.272 34 R C 0.818 177.107 176.300 -0.018 0.000 0.928 34 R CA -0.180 55.879 56.100 -0.069 0.000 1.077 34 R CB -0.917 29.286 30.300 -0.161 0.000 1.265 34 R HN 0.855 nan 8.270 nan 0.000 0.537 35 C N 1.301 120.655 119.300 0.090 0.000 4.397 35 C HA -0.136 4.396 4.460 0.120 0.000 0.291 35 C C 1.256 176.241 174.990 -0.008 0.000 1.408 35 C CA 0.731 59.834 59.018 0.142 0.000 1.971 35 C CB -1.941 25.983 27.740 0.307 0.000 1.258 35 C HN 0.385 nan 8.230 nan 0.000 0.795 36 R N 0.445 120.816 120.500 -0.216 0.000 2.334 36 R HA 0.409 4.821 4.340 0.120 0.000 0.216 36 R C 1.133 177.326 176.300 -0.180 0.000 0.905 36 R CA 0.879 56.783 56.100 -0.327 0.000 1.064 36 R CB 0.163 30.005 30.300 -0.764 0.000 1.046 36 R HN 0.630 nan 8.270 nan 0.000 0.508 37 A N 1.530 124.308 122.820 -0.070 0.000 3.056 37 A HA 0.234 4.627 4.320 0.120 0.000 0.274 37 A C -0.177 177.423 177.584 0.027 0.000 1.661 37 A CA -0.444 51.562 52.037 -0.053 0.000 1.363 37 A CB -0.762 18.207 19.000 -0.052 0.000 1.139 37 A HN 0.213 nan 8.150 nan 0.000 0.598 38 L N 0.944 122.150 121.223 -0.029 0.000 2.615 38 L HA -0.101 4.311 4.340 0.120 0.000 0.284 38 L C 0.588 177.543 176.870 0.142 0.000 1.237 38 L CA 0.150 54.996 54.840 0.010 0.000 0.905 38 L CB -0.389 41.576 42.059 -0.156 0.000 1.149 38 L HN 0.724 nan 8.230 nan 0.000 0.499 39 N N 2.285 121.200 118.700 0.358 0.000 2.725 39 N HA -0.265 4.547 4.740 0.120 0.000 0.249 39 N C 0.227 175.787 175.510 0.083 0.000 1.103 39 N CA 1.290 54.443 53.050 0.172 0.000 0.707 39 N CB -1.374 37.172 38.487 0.098 0.000 1.043 39 N HN 0.922 nan 8.380 nan 0.000 0.553 40 N N -2.429 116.325 118.700 0.090 0.000 2.800 40 N HA -0.228 4.584 4.740 0.120 0.000 0.250 40 N C -0.870 174.615 175.510 -0.041 0.000 1.078 40 N CA 1.151 54.225 53.050 0.041 0.000 0.804 40 N CB -0.925 37.602 38.487 0.065 0.000 1.135 40 N HN 0.516 nan 8.380 nan 0.000 0.565 41 I N 0.610 121.144 120.570 -0.060 0.000 2.336 41 I HA 0.343 4.585 4.170 0.120 0.000 0.292 41 I C -2.232 173.763 176.117 -0.203 0.000 0.991 41 I CA -2.156 59.063 61.300 -0.133 0.000 1.227 41 I CB 1.414 39.357 38.000 -0.096 0.000 1.366 41 I HN -0.294 nan 8.210 nan 0.000 0.466 42 P HA 0.037 nan 4.420 nan 0.000 0.267 42 P C -0.938 176.205 177.300 -0.261 0.000 1.205 42 P CA -0.100 62.699 63.100 -0.502 0.000 0.765 42 P CB 0.435 31.530 31.700 -1.008 0.000 0.828 43 Q N 1.907 121.604 119.800 -0.171 0.000 2.204 43 Q HA 0.405 4.817 4.340 0.120 0.000 0.254 43 Q C 1.368 177.350 176.000 -0.030 0.000 0.981 43 Q CA -0.686 55.065 55.803 -0.086 0.000 0.897 43 Q CB 1.059 29.755 28.738 -0.069 0.000 1.273 43 Q HN 0.387 nan 8.270 nan 0.000 0.464 44 A N 0.986 123.805 122.820 -0.002 0.000 1.978 44 A HA -0.194 4.198 4.320 0.120 0.000 0.220 44 A C 1.968 179.602 177.584 0.083 0.000 1.170 44 A CA 2.212 54.270 52.037 0.035 0.000 0.636 44 A CB -0.772 18.246 19.000 0.029 0.000 0.810 44 A HN 0.796 nan 8.150 nan 0.000 0.448 45 A N -0.613 122.264 122.820 0.096 0.000 1.948 45 A HA -0.098 4.294 4.320 0.120 0.000 0.220 45 A C 2.024 179.775 177.584 0.279 0.000 1.177 45 A CA 1.817 53.970 52.037 0.193 0.000 0.636 45 A CB -0.531 18.585 19.000 0.193 0.000 0.815 45 A HN 0.431 nan 8.150 nan 0.000 0.449 46 L N -0.302 121.056 121.223 0.226 0.000 2.046 46 L HA -0.057 4.355 4.340 0.120 0.000 0.208 46 L C 2.771 179.836 176.870 0.326 0.000 1.077 46 L CA 1.825 56.832 54.840 0.279 0.000 0.747 46 L CB -1.051 41.138 42.059 0.217 0.000 0.896 46 L HN 0.403 nan 8.230 nan 0.000 0.432 47 G N -1.046 107.894 108.800 0.233 0.000 2.446 47 G HA2 -0.356 3.676 3.960 0.120 0.000 0.217 47 G HA3 -0.356 3.676 3.960 0.120 0.000 0.217 47 G C 1.556 176.563 174.900 0.179 0.000 1.168 47 G CA 1.001 46.229 45.100 0.214 0.000 0.771 47 G HN 0.418 nan 8.290 nan 0.000 0.551 48 E N -0.560 119.724 120.200 0.139 0.000 2.085 48 E HA -0.204 4.218 4.350 0.120 0.000 0.194 48 E C 2.063 178.703 176.600 0.066 0.000 0.994 48 E CA 1.246 57.709 56.400 0.105 0.000 0.801 48 E CB -0.474 29.287 29.700 0.102 0.000 0.743 48 E HN 0.529 nan 8.360 nan 0.000 0.453 49 Y N -0.420 119.772 120.300 -0.180 0.000 2.114 49 Y HA -0.279 4.345 4.550 0.124 0.000 0.284 49 Y C 1.742 177.451 175.900 -0.319 0.000 1.143 49 Y CA 2.081 59.917 58.100 -0.441 0.000 1.135 49 Y CB -0.560 37.345 38.460 -0.925 0.000 0.980 49 Y HN 0.130 nan 8.280 nan 0.000 0.499 50 Y N 0.730 121.004 120.300 -0.044 0.000 2.293 50 Y HA -0.154 4.471 4.550 0.125 0.000 0.291 50 Y C 2.674 178.510 175.900 -0.107 0.000 1.137 50 Y CA 1.654 59.667 58.100 -0.144 0.000 1.202 50 Y CB -0.703 37.792 38.460 0.057 0.000 0.990 50 Y HN 0.314 nan 8.280 nan 0.000 0.537 51 E N 0.178 120.448 120.200 0.116 0.000 2.072 51 E HA -0.257 4.165 4.350 0.120 0.000 0.191 51 E C 1.925 178.578 176.600 0.089 0.000 0.985 51 E CA 1.233 57.691 56.400 0.098 0.000 0.801 51 E CB -0.047 29.713 29.700 0.099 0.000 0.750 51 E HN 0.563 nan 8.360 nan 0.000 0.452 52 Q N -0.255 119.592 119.800 0.078 0.000 2.181 52 Q HA -0.153 4.259 4.340 0.120 0.000 0.205 52 Q C 2.050 178.134 176.000 0.140 0.000 0.980 52 Q CA 1.349 57.273 55.803 0.201 0.000 0.862 52 Q CB 0.014 28.849 28.738 0.160 0.000 0.905 52 Q HN 0.171 nan 8.270 nan 0.000 0.429 53 R N -0.309 120.168 120.500 -0.038 0.000 2.280 53 R HA 0.225 4.637 4.340 0.120 0.000 0.195 53 R C 0.373 176.713 176.300 0.067 0.000 0.935 53 R CA 0.081 56.171 56.100 -0.017 0.000 1.033 53 R CB 0.379 30.460 30.300 -0.365 0.000 0.964 53 R HN 0.021 nan 8.270 nan 0.000 0.489 54 A N 1.516 124.375 122.820 0.065 0.000 2.445 54 A HA 0.308 4.700 4.320 0.120 0.000 0.242 54 A C 0.300 177.976 177.584 0.152 0.000 1.075 54 A CA 0.183 52.280 52.037 0.099 0.000 0.777 54 A CB 0.282 19.336 19.000 0.090 0.000 1.013 54 A HN 0.269 nan 8.150 nan 0.000 0.493 55 T N -1.382 113.280 114.554 0.180 0.000 2.883 55 T HA 0.690 5.112 4.350 0.120 0.000 0.301 55 T C -0.241 174.567 174.700 0.179 0.000 1.158 55 T CA -0.088 62.137 62.100 0.208 0.000 1.007 55 T CB 1.359 70.417 68.868 0.317 0.000 1.186 55 T HN 1.699 nan 8.240 nan 0.000 0.499 56 A N 0.567 123.483 122.820 0.160 0.000 2.515 56 A HA 0.540 4.932 4.320 0.120 0.000 0.263 56 A C 1.626 179.283 177.584 0.122 0.000 1.096 56 A CA 0.410 52.522 52.037 0.125 0.000 0.769 56 A CB -1.566 17.499 19.000 0.107 0.000 1.040 56 A HN 2.464 nan 8.150 nan 0.000 0.505 57 G N 1.980 110.825 108.800 0.075 0.000 2.143 57 G HA2 0.020 4.052 3.960 0.120 0.000 0.248 57 G HA3 0.020 4.052 3.960 0.120 0.000 0.248 57 G C 0.674 175.505 174.900 -0.114 0.000 0.991 57 G CA 0.474 45.581 45.100 0.013 0.000 0.689 57 G HN 1.822 nan 8.290 nan 0.000 0.522 58 G N -0.849 107.929 108.800 -0.037 0.000 2.412 58 G HA2 0.660 4.692 3.960 0.120 0.000 0.318 58 G HA3 0.660 4.692 3.960 0.120 0.000 0.318 58 G C -0.757 174.166 174.900 0.038 0.000 1.146 58 G CA -0.803 44.232 45.100 -0.108 0.000 0.882 58 G HN 0.752 nan 8.290 nan 0.000 0.501 59 F N 1.812 121.654 119.950 -0.180 0.000 2.426 59 F HA 0.666 5.264 4.527 0.118 0.000 0.348 59 F C -0.667 175.020 175.800 -0.188 0.000 1.124 59 F CA -1.892 55.978 58.000 -0.217 0.000 1.008 59 F CB 1.108 39.918 39.000 -0.317 0.000 1.139 59 F HN 0.202 nan 8.300 nan 0.000 0.452 60 L N 7.207 128.171 121.223 -0.431 0.000 2.346 60 L HA 0.597 5.009 4.340 0.120 0.000 0.274 60 L C -0.747 175.684 176.870 -0.732 0.000 1.007 60 L CA -0.914 53.600 54.840 -0.542 0.000 0.818 60 L CB 2.237 44.141 42.059 -0.259 0.000 1.284 60 L HN 0.463 nan 8.230 nan 0.000 0.424 61 I N 1.160 121.355 120.570 -0.625 0.000 2.436 61 I HA 0.280 4.522 4.170 0.120 0.000 0.289 61 I C 0.588 176.581 176.117 -0.206 0.000 1.010 61 I CA -0.525 60.521 61.300 -0.423 0.000 1.098 61 I CB 2.185 39.936 38.000 -0.415 0.000 1.266 61 I HN 0.666 nan 8.210 nan 0.000 0.434 62 T N 1.978 116.423 114.554 -0.182 0.000 2.766 62 T HA 0.193 4.615 4.350 0.120 0.000 0.295 62 T C 0.310 175.054 174.700 0.074 0.000 1.024 62 T CA -0.765 61.312 62.100 -0.040 0.000 1.018 62 T CB 0.679 69.459 68.868 -0.147 0.000 1.002 62 T HN 0.679 nan 8.240 nan 0.000 0.532 63 E N 0.628 120.990 120.200 0.270 0.000 2.422 63 E HA 0.277 4.699 4.350 0.120 0.000 0.260 63 E C 0.776 177.444 176.600 0.114 0.000 1.108 63 E CA -0.735 55.757 56.400 0.154 0.000 0.943 63 E CB -0.134 29.718 29.700 0.252 0.000 0.961 63 E HN 0.895 nan 8.360 nan 0.000 0.443 64 G N 1.142 109.929 108.800 -0.022 0.000 2.391 64 G HA2 0.163 4.195 3.960 0.120 0.000 0.234 64 G HA3 0.163 4.195 3.960 0.120 0.000 0.234 64 G C -0.621 174.545 174.900 0.444 0.000 1.284 64 G CA -0.079 45.117 45.100 0.160 0.000 0.873 64 G HN 0.449 nan 8.290 nan 0.000 0.549 65 T N 3.118 117.906 114.554 0.389 0.000 2.881 65 T HA 0.394 4.816 4.350 0.120 0.000 0.290 65 T C 0.484 175.334 174.700 0.250 0.000 1.000 65 T CA -0.450 61.851 62.100 0.334 0.000 0.978 65 T CB 1.362 70.376 68.868 0.244 0.000 0.997 65 T HN 0.482 nan 8.240 nan 0.000 0.443 66 M N 3.198 122.925 119.600 0.212 0.000 2.249 66 M HA 0.224 4.776 4.480 0.120 0.000 0.340 66 M C 1.341 177.746 176.300 0.176 0.000 1.166 66 M CA 0.288 55.657 55.300 0.115 0.000 1.115 66 M CB 0.357 33.082 32.600 0.209 0.000 1.606 66 M HN 0.692 nan 8.290 nan 0.000 0.448 67 I N -1.194 119.349 120.570 -0.045 0.000 4.018 67 I HA 0.298 4.540 4.170 0.120 0.000 0.337 67 I C 0.199 176.174 176.117 -0.236 0.000 1.327 67 I CA -0.191 61.062 61.300 -0.078 0.000 1.100 67 I CB 0.170 37.987 38.000 -0.305 0.000 1.025 67 I HN 0.659 nan 8.210 nan 0.000 0.396 68 S N -0.728 114.630 115.700 -0.570 0.000 2.627 68 S HA 0.452 4.995 4.470 0.120 0.000 0.268 68 S C -2.662 171.252 174.600 -1.143 0.000 1.130 68 S CA -0.750 56.859 58.200 -0.985 0.000 0.819 68 S CB 1.221 64.144 63.200 -0.461 0.000 1.100 68 S HN -0.220 nan 8.310 nan 0.000 0.465 69 P HA 0.021 nan 4.420 nan 0.000 0.222 69 P C 1.227 178.355 177.300 -0.288 0.000 1.147 69 P CA 1.694 64.506 63.100 -0.479 0.000 0.790 69 P CB -0.241 31.305 31.700 -0.256 0.000 0.780 70 T N -5.081 109.287 114.554 -0.311 0.000 3.086 70 T HA 0.071 4.493 4.350 0.120 0.000 0.250 70 T C 1.447 175.903 174.700 -0.407 0.000 1.074 70 T CA 0.402 62.364 62.100 -0.229 0.000 0.988 70 T CB -0.740 68.061 68.868 -0.112 0.000 0.988 70 T HN 0.088 nan 8.240 nan 0.000 0.530 71 S N 0.546 115.875 115.700 -0.618 0.000 2.593 71 S HA 0.590 5.132 4.470 0.120 0.000 0.217 71 S C 0.858 175.019 174.600 -0.732 0.000 0.966 71 S CA -0.371 57.203 58.200 -1.045 0.000 0.914 71 S CB -0.241 62.401 63.200 -0.929 0.000 0.776 71 S HN 0.716 nan 8.310 nan 0.000 0.523 72 A N 0.190 122.725 122.820 -0.475 0.000 2.295 72 A HA 0.764 5.156 4.320 0.120 0.000 0.318 72 A C 0.845 178.175 177.584 -0.423 0.000 1.134 72 A CA -0.330 51.422 52.037 -0.473 0.000 0.827 72 A CB 0.937 19.762 19.000 -0.291 0.000 1.136 72 A HN 0.587 nan 8.150 nan 0.000 0.493 73 G N -0.356 108.116 108.800 -0.548 0.000 4.000 73 G HA2 0.463 4.495 3.960 0.120 0.000 0.260 73 G HA3 0.463 4.495 3.960 0.120 0.000 0.260 73 G C -0.477 173.941 174.900 -0.802 0.000 1.047 73 G CA 0.059 44.872 45.100 -0.477 0.000 0.860 73 G HN 0.373 nan 8.290 nan 0.000 0.464 74 F N 0.774 120.141 119.950 -0.970 0.000 2.640 74 F HA 0.628 5.229 4.527 0.123 0.000 0.324 74 F C -2.208 173.192 175.800 -0.667 0.000 1.077 74 F CA -2.382 55.207 58.000 -0.686 0.000 0.965 74 F CB 2.857 41.761 39.000 -0.161 0.000 1.351 74 F HN -0.225 nan 8.300 nan 0.000 0.487 75 P HA 0.177 nan 4.420 nan 0.000 0.288 75 P C -1.021 176.274 177.300 -0.008 0.000 1.267 75 P CA 0.065 63.172 63.100 0.012 0.000 0.815 75 P CB 0.845 32.620 31.700 0.126 0.000 0.989 76 H N -1.358 117.786 119.070 0.124 0.000 2.692 76 H HA -0.108 4.520 4.556 0.120 0.000 0.316 76 H C 0.152 175.523 175.328 0.073 0.000 1.176 76 H CA 0.548 56.641 56.048 0.073 0.000 1.142 76 H CB -2.321 27.468 29.762 0.045 0.000 1.475 76 H HN 0.329 nan 8.280 nan 0.000 0.423 77 V N -0.992 118.997 119.914 0.124 0.000 2.539 77 V HA 0.570 4.762 4.120 0.120 0.000 0.292 77 V C -1.682 174.495 176.094 0.140 0.000 1.045 77 V CA -1.951 60.442 62.300 0.155 0.000 0.945 77 V CB 2.298 34.212 31.823 0.152 0.000 0.993 77 V HN -0.028 nan 8.190 nan 0.000 0.464 78 P HA 0.415 nan 4.420 nan 0.000 0.274 78 P C 0.005 177.456 177.300 0.253 0.000 1.237 78 P CA 0.331 63.516 63.100 0.142 0.000 0.793 78 P CB 1.393 33.143 31.700 0.084 0.000 0.977 79 G N 0.071 108.994 108.800 0.204 0.000 2.630 79 G HA2 0.610 4.642 3.960 0.120 0.000 0.296 79 G HA3 0.610 4.642 3.960 0.120 0.000 0.296 79 G C -0.990 174.066 174.900 0.260 0.000 1.285 79 G CA -0.775 44.472 45.100 0.244 0.000 0.958 79 G HN 0.551 nan 8.290 nan 0.000 0.479 80 I N 0.666 121.377 120.570 0.234 0.000 3.064 80 I HA 0.276 4.518 4.170 0.120 0.000 0.323 80 I C 0.161 176.361 176.117 0.140 0.000 1.501 80 I CA -0.557 60.867 61.300 0.208 0.000 0.890 80 I CB 0.003 38.117 38.000 0.191 0.000 1.602 80 I HN 0.471 nan 8.210 nan 0.000 0.586 81 F N -0.114 119.887 119.950 0.085 0.000 2.678 81 F HA 0.461 5.060 4.527 0.120 0.000 0.305 81 F C 0.684 176.513 175.800 0.049 0.000 1.090 81 F CA -0.224 57.802 58.000 0.044 0.000 1.272 81 F CB -0.590 38.415 39.000 0.008 0.000 1.060 81 F HN 0.031 nan 8.300 nan 0.000 0.576 82 T N -2.080 112.283 114.554 -0.318 0.000 2.930 82 T HA 0.260 4.682 4.350 0.120 0.000 0.290 82 T C 0.908 175.567 174.700 -0.067 0.000 1.052 82 T CA -0.567 61.432 62.100 -0.168 0.000 1.017 82 T CB 2.280 70.983 68.868 -0.275 0.000 1.137 82 T HN 0.256 nan 8.240 nan 0.000 0.511 83 K N 0.629 121.017 120.400 -0.021 0.000 2.097 83 K HA -0.162 4.230 4.320 0.120 0.000 0.205 83 K C 1.771 178.368 176.600 -0.005 0.000 1.050 83 K CA 1.653 57.943 56.287 0.004 0.000 0.938 83 K CB -0.267 32.240 32.500 0.012 0.000 0.718 83 K HN 0.790 nan 8.250 nan 0.000 0.442 84 E N 0.877 121.057 120.200 -0.033 0.000 2.077 84 E HA -0.227 4.195 4.350 0.120 0.000 0.193 84 E C 2.110 178.685 176.600 -0.041 0.000 0.989 84 E CA 1.401 57.778 56.400 -0.037 0.000 0.800 84 E CB 0.066 29.733 29.700 -0.054 0.000 0.746 84 E HN 0.508 nan 8.360 nan 0.000 0.452 85 Q N -0.192 119.569 119.800 -0.066 0.000 2.079 85 Q HA -0.112 4.300 4.340 0.120 0.000 0.200 85 Q C 2.329 178.408 176.000 0.132 0.000 0.974 85 Q CA 1.404 57.187 55.803 -0.035 0.000 0.840 85 Q CB 0.140 28.828 28.738 -0.084 0.000 0.898 85 Q HN 0.185 nan 8.270 nan 0.000 0.430 86 V N 1.188 121.190 119.914 0.147 0.000 2.295 86 V HA -0.306 3.886 4.120 0.120 0.000 0.246 86 V C 2.383 178.571 176.094 0.156 0.000 1.049 86 V CA 2.178 64.602 62.300 0.206 0.000 1.024 86 V CB -0.624 31.274 31.823 0.125 0.000 0.648 86 V HN 0.361 nan 8.190 nan 0.000 0.447 87 R N 0.124 120.673 120.500 0.080 0.000 2.091 87 R HA -0.200 4.212 4.340 0.120 0.000 0.238 87 R C 2.193 178.521 176.300 0.047 0.000 1.136 87 R CA 1.911 58.042 56.100 0.050 0.000 0.959 87 R CB -0.237 30.076 30.300 0.023 0.000 0.856 87 R HN 0.461 nan 8.270 nan 0.000 0.437 88 E N -0.213 120.001 120.200 0.024 0.000 2.107 88 E HA -0.186 4.236 4.350 0.120 0.000 0.191 88 E C 1.750 178.362 176.600 0.021 0.000 0.982 88 E CA 1.073 57.458 56.400 -0.024 0.000 0.809 88 E CB -0.377 29.255 29.700 -0.114 0.000 0.756 88 E HN 0.512 nan 8.360 nan 0.000 0.459 89 W N 1.834 123.139 121.300 0.009 0.000 2.363 89 W HA -0.163 4.572 4.660 0.125 0.000 0.296 89 W C 2.575 179.008 176.519 -0.144 0.000 1.212 89 W CA 1.099 58.439 57.345 -0.008 0.000 1.260 89 W CB 0.022 29.543 29.460 0.102 0.000 1.131 89 W HN 0.071 nan 8.180 nan 0.000 0.530 90 K N 1.039 121.520 120.400 0.135 0.000 2.044 90 K HA -0.259 4.133 4.320 0.120 0.000 0.210 90 K C 1.749 178.341 176.600 -0.012 0.000 1.049 90 K CA 1.989 58.277 56.287 0.002 0.000 0.927 90 K CB -0.149 32.365 32.500 0.023 0.000 0.713 90 K HN -0.029 nan 8.250 nan 0.000 0.443 91 K N 0.273 120.687 120.400 0.023 0.000 2.147 91 K HA -0.066 4.326 4.320 0.120 0.000 0.205 91 K C 1.945 178.561 176.600 0.026 0.000 1.049 91 K CA 1.421 57.720 56.287 0.020 0.000 0.936 91 K CB -0.033 32.480 32.500 0.022 0.000 0.722 91 K HN 0.217 nan 8.250 nan 0.000 0.446 92 I N -0.108 120.495 120.570 0.055 0.000 2.286 92 I HA -0.217 4.026 4.170 0.120 0.000 0.245 92 I C 1.948 178.055 176.117 -0.016 0.000 1.104 92 I CA 0.780 62.139 61.300 0.098 0.000 1.397 92 I CB -0.118 38.031 38.000 0.248 0.000 1.072 92 I HN -0.086 nan 8.210 nan 0.000 0.417 93 V N 0.853 120.667 119.914 -0.167 0.000 2.427 93 V HA -0.269 3.923 4.120 0.120 0.000 0.248 93 V C 2.015 177.903 176.094 -0.342 0.000 1.051 93 V CA 1.856 63.890 62.300 -0.442 0.000 1.048 93 V CB -0.653 30.753 31.823 -0.695 0.000 0.666 93 V HN 0.388 nan 8.190 nan 0.000 0.456 94 D N -0.003 120.319 120.400 -0.130 0.000 2.117 94 D HA -0.129 4.583 4.640 0.120 0.000 0.197 94 D C 2.196 178.512 176.300 0.026 0.000 0.987 94 D CA 1.202 55.198 54.000 -0.005 0.000 0.829 94 D CB -0.371 40.441 40.800 0.021 0.000 0.961 94 D HN 0.303 nan 8.370 nan 0.000 0.460 95 V N 0.727 120.649 119.914 0.013 0.000 2.255 95 V HA -0.229 3.963 4.120 0.120 0.000 0.247 95 V C 2.681 178.806 176.094 0.051 0.000 1.051 95 V CA 1.197 63.523 62.300 0.043 0.000 1.018 95 V CB -0.521 31.338 31.823 0.060 0.000 0.641 95 V HN 0.061 nan 8.190 nan 0.000 0.445 96 V N -0.626 119.297 119.914 0.017 0.000 2.343 96 V HA -0.276 3.917 4.120 0.120 0.000 0.247 96 V C 2.435 178.587 176.094 0.097 0.000 1.051 96 V CA 2.091 64.406 62.300 0.025 0.000 1.036 96 V CB -0.931 30.855 31.823 -0.063 0.000 0.654 96 V HN 0.596 nan 8.190 nan 0.000 0.451 97 H N 0.257 119.335 119.070 0.015 0.000 2.421 97 H HA 0.013 4.646 4.556 0.128 0.000 0.298 97 H C 2.268 177.613 175.328 0.029 0.000 1.087 97 H CA 1.253 57.312 56.048 0.019 0.000 1.330 97 H CB -0.518 29.247 29.762 0.006 0.000 1.388 97 H HN 0.449 nan 8.280 nan 0.000 0.526 98 A N 0.583 123.495 122.820 0.154 0.000 2.121 98 A HA -0.092 4.300 4.320 0.120 0.000 0.218 98 A C 2.026 179.660 177.584 0.083 0.000 1.154 98 A CA 0.970 53.065 52.037 0.096 0.000 0.679 98 A CB -0.109 18.935 19.000 0.073 0.000 0.795 98 A HN 0.271 nan 8.150 nan 0.000 0.458 99 K N -1.432 119.026 120.400 0.096 0.000 2.374 99 K HA 0.240 4.632 4.320 0.120 0.000 0.196 99 K C 0.861 177.520 176.600 0.097 0.000 1.023 99 K CA 0.432 56.772 56.287 0.089 0.000 1.103 99 K CB 0.162 32.717 32.500 0.092 0.000 0.848 99 K HN 0.576 nan 8.250 nan 0.000 0.528 100 G N 1.400 110.263 108.800 0.105 0.000 2.147 100 G HA2 -0.281 3.751 3.960 0.120 0.000 0.244 100 G HA3 -0.281 3.751 3.960 0.120 0.000 0.244 100 G C 0.083 175.050 174.900 0.111 0.000 1.005 100 G CA 0.225 45.381 45.100 0.094 0.000 0.713 100 G HN 0.435 nan 8.290 nan 0.000 0.515 101 A N -1.073 121.835 122.820 0.147 0.000 2.269 101 A HA 0.883 5.275 4.320 0.120 0.000 0.319 101 A C 0.291 177.986 177.584 0.185 0.000 1.110 101 A CA -0.161 51.959 52.037 0.139 0.000 0.847 101 A CB 1.646 20.716 19.000 0.116 0.000 1.161 101 A HN 1.118 nan 8.150 nan 0.000 0.497 102 V N 1.240 121.239 119.914 0.141 0.000 2.483 102 V HA 0.529 4.721 4.120 0.120 0.000 0.295 102 V C -0.281 175.943 176.094 0.215 0.000 1.035 102 V CA -0.270 62.100 62.300 0.117 0.000 0.896 102 V CB 1.316 33.071 31.823 -0.114 0.000 0.986 102 V HN 0.726 nan 8.190 nan 0.000 0.447 103 I N 4.346 125.061 120.570 0.241 0.000 2.569 103 I HA 0.545 4.787 4.170 0.120 0.000 0.290 103 I C -1.531 174.906 176.117 0.533 0.000 1.088 103 I CA -0.416 61.023 61.300 0.232 0.000 1.047 103 I CB 1.684 39.693 38.000 0.013 0.000 1.237 103 I HN 0.504 nan 8.210 nan 0.000 0.421 104 F N 6.256 126.258 119.950 0.086 0.000 2.480 104 F HA 0.438 5.032 4.527 0.111 0.000 0.329 104 F C 0.012 175.601 175.800 -0.353 0.000 1.091 104 F CA -1.006 56.983 58.000 -0.018 0.000 0.972 104 F CB 1.768 40.862 39.000 0.158 0.000 1.150 104 F HN 0.405 nan 8.300 nan 0.000 0.467 105 C N 4.369 123.267 119.300 -0.669 0.000 2.330 105 C HA 0.310 4.842 4.460 0.120 0.000 0.344 105 C C -0.039 174.682 174.990 -0.448 0.000 1.273 105 C CA -0.373 58.040 59.018 -1.008 0.000 1.879 105 C CB 0.508 27.045 27.740 -2.005 0.000 2.376 105 C HN 0.854 nan 8.230 nan 0.000 0.534 106 Q N 5.005 124.652 119.800 -0.254 0.000 2.274 106 Q HA 0.474 4.886 4.340 0.120 0.000 0.256 106 Q C -1.161 174.842 176.000 0.004 0.000 0.927 106 Q CA -0.303 55.450 55.803 -0.082 0.000 0.939 106 Q CB 0.763 29.460 28.738 -0.067 0.000 1.201 106 Q HN 0.837 nan 8.270 nan 0.000 0.426 107 L N 4.929 126.198 121.223 0.077 0.000 2.260 107 L HA 0.387 4.799 4.340 0.120 0.000 0.289 107 L C -0.775 176.311 176.870 0.359 0.000 1.057 107 L CA -0.590 54.353 54.840 0.173 0.000 0.811 107 L CB 0.349 42.525 42.059 0.196 0.000 1.184 107 L HN 0.643 nan 8.230 nan 0.000 0.429 108 W N 5.067 126.408 121.300 0.068 0.000 2.739 108 W HA 0.389 5.122 4.660 0.122 0.000 0.331 108 W C -1.108 175.395 176.519 -0.026 0.000 1.049 108 W CA -0.650 56.715 57.345 0.034 0.000 1.234 108 W CB 0.934 30.374 29.460 -0.033 0.000 1.404 108 W HN 0.364 nan 8.180 nan 0.000 0.477 109 H N 5.808 124.910 119.070 0.054 0.000 2.823 109 H HA 0.278 4.905 4.556 0.120 0.000 0.332 109 H C 0.726 175.974 175.328 -0.133 0.000 0.980 109 H CA -0.032 55.919 56.048 -0.162 0.000 1.286 109 H CB 1.863 31.604 29.762 -0.035 0.000 1.541 109 H HN 0.445 nan 8.280 nan 0.000 0.521 110 V N 2.745 122.535 119.914 -0.206 0.000 3.041 110 V HA 0.199 4.391 4.120 0.120 0.000 0.260 110 V C 1.445 177.748 176.094 0.348 0.000 1.105 110 V CA 1.071 63.435 62.300 0.106 0.000 1.125 110 V CB -0.964 30.778 31.823 -0.136 0.000 0.730 110 V HN 0.971 nan 8.190 nan 0.000 0.479 111 G N 2.485 111.551 108.800 0.445 0.000 2.591 111 G HA2 -0.449 3.583 3.960 0.120 0.000 0.298 111 G HA3 -0.449 3.583 3.960 0.120 0.000 0.298 111 G C 1.011 175.994 174.900 0.139 0.000 1.195 111 G CA 1.328 46.573 45.100 0.242 0.000 0.989 111 G HN 0.962 nan 8.290 nan 0.000 0.551 112 R N 0.887 121.414 120.500 0.045 0.000 2.280 112 R HA 0.420 4.832 4.340 0.120 0.000 0.207 112 R C 1.736 178.055 176.300 0.031 0.000 1.043 112 R CA 1.504 57.608 56.100 0.007 0.000 1.006 112 R CB -0.220 30.035 30.300 -0.075 0.000 0.885 112 R HN 1.324 nan 8.270 nan 0.000 0.467 113 A N 1.418 124.267 122.820 0.048 0.000 3.063 113 A HA 0.289 4.681 4.320 0.120 0.000 0.263 113 A C -0.186 177.612 177.584 0.357 0.000 1.736 113 A CA -0.171 51.931 52.037 0.109 0.000 1.408 113 A CB -0.160 18.903 19.000 0.106 0.000 1.108 113 A HN 0.421 nan 8.150 nan 0.000 0.621 114 S N -0.264 115.663 115.700 0.378 0.000 2.880 114 S HA 0.707 5.249 4.470 0.120 0.000 0.308 114 S C -1.329 173.491 174.600 0.367 0.000 1.195 114 S CA -0.498 57.881 58.200 0.299 0.000 0.866 114 S CB 1.303 64.599 63.200 0.160 0.000 1.254 114 S HN 0.804 nan 8.310 nan 0.000 0.571 115 H N -0.818 118.385 119.070 0.222 0.000 3.042 115 H HA 0.435 5.063 4.556 0.120 0.000 0.346 115 H C 0.772 176.108 175.328 0.013 0.000 1.294 115 H CA 0.584 56.680 56.048 0.080 0.000 1.141 115 H CB 1.419 31.175 29.762 -0.010 0.000 1.872 115 H HN 0.747 nan 8.280 nan 0.000 0.541 116 E N 2.041 122.209 120.200 -0.053 0.000 2.171 116 E HA -0.123 4.300 4.350 0.120 0.000 0.197 116 E C 1.749 178.396 176.600 0.079 0.000 0.997 116 E CA 1.639 58.044 56.400 0.009 0.000 0.810 116 E CB -0.465 29.176 29.700 -0.097 0.000 0.738 116 E HN 0.324 nan 8.360 nan 0.000 0.467 117 V N -0.806 119.202 119.914 0.157 0.000 2.759 117 V HA -0.150 4.042 4.120 0.120 0.000 0.256 117 V C 1.685 177.572 176.094 -0.345 0.000 1.080 117 V CA 1.631 63.792 62.300 -0.232 0.000 1.101 117 V CB -0.586 30.898 31.823 -0.565 0.000 0.698 117 V HN 0.783 nan 8.190 nan 0.000 0.477 118 Y N -1.189 119.114 120.300 0.004 0.000 2.462 118 Y HA 0.310 4.933 4.550 0.122 0.000 0.261 118 Y C 1.165 177.035 175.900 -0.050 0.000 1.146 118 Y CA -0.410 57.661 58.100 -0.049 0.000 1.283 118 Y CB 0.515 38.937 38.460 -0.064 0.000 1.090 118 Y HN 0.244 nan 8.280 nan 0.000 0.526 119 Q N 1.855 121.700 119.800 0.075 0.000 2.274 119 Q HA 0.286 4.698 4.340 0.120 0.000 0.260 119 Q C -2.578 173.423 176.000 0.002 0.000 0.974 119 Q CA -2.500 53.318 55.803 0.026 0.000 0.876 119 Q CB 1.226 29.975 28.738 0.019 0.000 1.297 119 Q HN 0.021 nan 8.270 nan 0.000 0.446 120 P HA -0.050 nan 4.420 nan 0.000 0.265 120 P C -0.243 177.051 177.300 -0.010 0.000 1.193 120 P CA 0.588 63.683 63.100 -0.009 0.000 0.765 120 P CB 0.467 32.157 31.700 -0.017 0.000 0.823 121 A N 3.240 126.055 122.820 -0.008 0.000 2.799 121 A HA -0.112 4.280 4.320 0.120 0.000 0.287 121 A C 1.381 178.956 177.584 -0.014 0.000 1.484 121 A CA 1.249 53.280 52.037 -0.010 0.000 0.813 121 A CB -2.517 16.478 19.000 -0.009 0.000 1.009 121 A HN 1.214 nan 8.150 nan 0.000 0.545 122 G N -2.529 106.262 108.800 -0.015 0.000 2.321 122 G HA2 0.100 4.132 3.960 0.120 0.000 0.287 122 G HA3 0.100 4.132 3.960 0.120 0.000 0.287 122 G C 0.861 175.746 174.900 -0.025 0.000 1.018 122 G CA 1.320 46.408 45.100 -0.019 0.000 0.855 122 G HN 2.531 nan 8.290 nan 0.000 0.507 123 A N -0.494 122.315 122.820 -0.019 0.000 2.346 123 A HA 0.827 5.219 4.320 0.120 0.000 0.252 123 A C 1.087 178.658 177.584 -0.022 0.000 1.089 123 A CA 0.718 52.742 52.037 -0.020 0.000 0.797 123 A CB 0.432 19.423 19.000 -0.016 0.000 1.047 123 A HN 2.085 nan 8.150 nan 0.000 0.494 124 A N 1.424 124.229 122.820 -0.024 0.000 2.386 124 A HA 0.601 4.993 4.320 0.120 0.000 0.248 124 A C -2.324 175.257 177.584 -0.006 0.000 1.082 124 A CA -1.160 50.862 52.037 -0.024 0.000 0.789 124 A CB -0.613 18.370 19.000 -0.028 0.000 1.025 124 A HN 0.630 nan 8.150 nan 0.000 0.490 125 P HA 0.403 nan 4.420 nan 0.000 0.274 125 P C -0.508 176.804 177.300 0.020 0.000 1.237 125 P CA -0.209 62.911 63.100 0.033 0.000 0.793 125 P CB 0.503 32.240 31.700 0.061 0.000 0.977 126 I N -2.059 118.536 120.570 0.041 0.000 2.577 126 I HA 0.831 5.073 4.170 0.120 0.000 0.305 126 I C 0.025 176.121 176.117 -0.035 0.000 0.986 126 I CA -0.418 60.880 61.300 -0.003 0.000 1.189 126 I CB 2.012 40.008 38.000 -0.008 0.000 1.355 126 I HN 0.229 nan 8.210 nan 0.000 0.476 127 S N 1.268 116.907 115.700 -0.102 0.000 2.661 127 S HA 0.337 4.879 4.470 0.120 0.000 0.268 127 S C 0.499 174.910 174.600 -0.315 0.000 1.162 127 S CA -0.023 58.065 58.200 -0.187 0.000 0.817 127 S CB 1.114 64.214 63.200 -0.167 0.000 1.141 127 S HN 0.926 nan 8.310 nan 0.000 0.477 128 S N 0.250 115.568 115.700 -0.636 0.000 2.522 128 S HA 0.214 4.757 4.470 0.120 0.000 0.227 128 S C 0.807 175.133 174.600 -0.457 0.000 0.986 128 S CA 0.957 58.597 58.200 -0.934 0.000 0.929 128 S CB -0.224 61.911 63.200 -1.774 0.000 0.769 128 S HN 0.823 nan 8.310 nan 0.000 0.529 129 T N -0.059 114.298 114.554 -0.329 0.000 2.887 129 T HA 0.457 4.880 4.350 0.120 0.000 0.292 129 T C -0.527 174.089 174.700 -0.139 0.000 1.087 129 T CA -0.586 61.392 62.100 -0.203 0.000 1.009 129 T CB 2.105 70.858 68.868 -0.191 0.000 1.203 129 T HN 0.084 nan 8.240 nan 0.000 0.518 130 E N 0.156 120.296 120.200 -0.099 0.000 2.481 130 E HA 0.202 4.624 4.350 0.120 0.000 0.198 130 E C -0.187 176.376 176.600 -0.062 0.000 1.027 130 E CA -0.142 56.215 56.400 -0.072 0.000 0.900 130 E CB 0.339 30.007 29.700 -0.054 0.000 0.993 130 E HN 0.164 nan 8.360 nan 0.000 0.482 131 K N 2.301 122.656 120.400 -0.075 0.000 2.339 131 K HA 0.187 4.579 4.320 0.120 0.000 0.286 131 K C -2.387 174.174 176.600 -0.066 0.000 1.050 131 K CA -2.020 54.229 56.287 -0.063 0.000 0.956 131 K CB 0.751 33.211 32.500 -0.068 0.000 0.990 131 K HN 0.086 nan 8.250 nan 0.000 0.475 132 P HA 0.284 nan 4.420 nan 0.000 0.284 132 P C 0.169 177.443 177.300 -0.044 0.000 1.258 132 P CA -0.564 62.519 63.100 -0.028 0.000 0.824 132 P CB 0.890 32.599 31.700 0.014 0.000 1.038 133 I N 1.124 121.636 120.570 -0.097 0.000 2.872 133 I HA -0.056 4.186 4.170 0.120 0.000 0.291 133 I C 1.610 177.759 176.117 0.053 0.000 1.216 133 I CA 0.374 61.587 61.300 -0.145 0.000 1.424 133 I CB 0.200 37.925 38.000 -0.458 0.000 1.351 133 I HN 0.445 nan 8.210 nan 0.000 0.592 134 S N 3.409 119.190 115.700 0.134 0.000 2.589 134 S HA 0.071 4.613 4.470 0.120 0.000 0.265 134 S C 0.594 175.324 174.600 0.216 0.000 1.342 134 S CA -0.583 57.716 58.200 0.165 0.000 1.005 134 S CB 0.396 63.690 63.200 0.157 0.000 0.909 134 S HN 0.636 nan 8.310 nan 0.000 0.555 135 N N 0.419 119.196 118.700 0.130 0.000 2.609 135 N HA -0.027 4.786 4.740 0.120 0.000 0.190 135 N C 1.728 177.267 175.510 0.048 0.000 1.157 135 N CA 0.303 53.416 53.050 0.105 0.000 0.918 135 N CB -0.227 38.294 38.487 0.057 0.000 0.978 135 N HN 0.712 nan 8.380 nan 0.000 0.448 136 R N -0.172 120.326 120.500 -0.003 0.000 2.236 136 R HA -0.005 4.408 4.340 0.120 0.000 0.208 136 R C -0.648 175.402 176.300 -0.417 0.000 1.036 136 R CA 0.387 56.349 56.100 -0.230 0.000 1.001 136 R CB 0.127 30.240 30.300 -0.311 0.000 0.896 136 R HN 0.141 nan 8.270 nan 0.000 0.464 137 W N 1.005 122.345 121.300 0.067 0.000 2.666 137 W HA 0.515 5.247 4.660 0.121 0.000 0.334 137 W C -0.242 176.409 176.519 0.220 0.000 1.051 137 W CA -1.018 56.402 57.345 0.126 0.000 1.224 137 W CB 1.161 30.678 29.460 0.096 0.000 1.405 137 W HN -0.253 nan 8.180 nan 0.000 0.513 138 R N 2.923 123.642 120.500 0.365 0.000 2.807 138 R HA 0.567 4.980 4.340 0.120 0.000 0.276 138 R C -0.613 175.686 176.300 -0.001 0.000 0.979 138 R CA -1.325 54.844 56.100 0.114 0.000 0.928 138 R CB 1.755 32.074 30.300 0.030 0.000 1.191 138 R HN 0.786 nan 8.270 nan 0.000 0.471 139 I N 0.203 120.565 120.570 -0.347 0.000 2.353 139 I HA 0.336 4.578 4.170 0.120 0.000 0.293 139 I C -0.212 175.818 176.117 -0.146 0.000 0.992 139 I CA -1.051 60.005 61.300 -0.407 0.000 1.268 139 I CB 1.260 38.828 38.000 -0.721 0.000 1.387 139 I HN 0.371 nan 8.210 nan 0.000 0.478 140 L N 7.879 128.988 121.223 -0.190 0.000 2.462 140 L HA 0.265 4.677 4.340 0.120 0.000 0.272 140 L C -0.202 176.521 176.870 -0.244 0.000 1.166 140 L CA 0.752 55.406 54.840 -0.310 0.000 0.880 140 L CB 0.513 42.373 42.059 -0.331 0.000 1.142 140 L HN 0.655 nan 8.230 nan 0.000 0.473 141 M N 6.408 125.842 119.600 -0.277 0.000 2.528 141 M HA 0.359 4.912 4.480 0.120 0.000 0.318 141 M C -1.398 174.826 176.300 -0.127 0.000 1.195 141 M CA -2.302 52.863 55.300 -0.224 0.000 1.000 141 M CB 0.710 33.129 32.600 -0.302 0.000 1.615 141 M HN 0.339 nan 8.290 nan 0.000 0.469 142 P HA -0.186 nan 4.420 nan 0.000 0.217 142 P C 0.329 177.615 177.300 -0.022 0.000 1.148 142 P CA 1.426 64.498 63.100 -0.046 0.000 0.834 142 P CB 0.016 31.638 31.700 -0.129 0.000 0.783 143 D N -2.292 118.061 120.400 -0.079 0.000 2.325 143 D HA 0.120 4.832 4.640 0.120 0.000 0.225 143 D C 1.362 177.627 176.300 -0.058 0.000 1.096 143 D CA 0.314 54.281 54.000 -0.055 0.000 0.844 143 D CB -0.937 39.823 40.800 -0.067 0.000 0.925 143 D HN 0.213 nan 8.370 nan 0.000 0.513 144 G N -0.019 108.736 108.800 -0.075 0.000 2.205 144 G HA2 -0.312 3.721 3.960 0.120 0.000 0.261 144 G HA3 -0.312 3.721 3.960 0.120 0.000 0.261 144 G C 0.637 175.425 174.900 -0.186 0.000 0.980 144 G CA 0.806 45.855 45.100 -0.086 0.000 0.632 144 G HN 0.790 nan 8.290 nan 0.000 0.533 145 T N -2.397 112.030 114.554 -0.212 0.000 2.867 145 T HA 0.707 5.130 4.350 0.120 0.000 0.286 145 T C 0.383 174.788 174.700 -0.491 0.000 1.022 145 T CA -0.248 61.715 62.100 -0.228 0.000 0.933 145 T CB 1.664 70.467 68.868 -0.108 0.000 1.280 145 T HN 0.314 nan 8.240 nan 0.000 0.566 146 H N -1.595 117.440 119.070 -0.058 0.000 2.858 146 H HA 0.759 5.387 4.556 0.120 0.000 0.318 146 H C 0.402 175.664 175.328 -0.110 0.000 1.419 146 H CA -0.501 55.496 56.048 -0.085 0.000 1.373 146 H CB 1.496 31.227 29.762 -0.052 0.000 1.915 146 H HN 1.022 nan 8.280 nan 0.000 0.704 147 G N -0.277 108.514 108.800 -0.015 0.000 2.706 147 G HA2 0.408 4.440 3.960 0.120 0.000 0.307 147 G HA3 0.408 4.440 3.960 0.120 0.000 0.307 147 G C -1.490 173.391 174.900 -0.031 0.000 1.307 147 G CA -0.528 44.545 45.100 -0.045 0.000 0.790 147 G HN 0.330 nan 8.290 nan 0.000 0.503 148 I N 0.571 121.164 120.570 0.037 0.000 2.412 148 I HA 0.317 4.559 4.170 0.120 0.000 0.296 148 I C -0.719 175.422 176.117 0.040 0.000 0.987 148 I CA -0.841 60.480 61.300 0.036 0.000 1.180 148 I CB 1.341 39.376 38.000 0.058 0.000 1.340 148 I HN 0.435 nan 8.210 nan 0.000 0.455 149 Y N 6.937 127.301 120.300 0.106 0.000 2.465 149 Y HA 0.139 4.760 4.550 0.120 0.000 0.331 149 Y C -1.509 174.395 175.900 0.006 0.000 1.102 149 Y CA -0.976 57.167 58.100 0.072 0.000 1.358 149 Y CB 0.285 38.782 38.460 0.061 0.000 1.213 149 Y HN 0.414 nan 8.280 nan 0.000 0.525 150 P HA 0.123 nan 4.420 nan 0.000 0.282 150 P C -1.196 176.118 177.300 0.023 0.000 1.287 150 P CA -0.899 62.203 63.100 0.003 0.000 0.792 150 P CB 1.007 32.644 31.700 -0.104 0.000 1.163 151 K N 1.395 121.790 120.400 -0.008 0.000 2.383 151 K HA 0.208 4.600 4.320 0.120 0.000 0.286 151 K C -1.817 174.770 176.600 -0.022 0.000 1.051 151 K CA -1.547 54.732 56.287 -0.014 0.000 0.974 151 K CB -0.076 32.412 32.500 -0.021 0.000 0.968 151 K HN 0.328 nan 8.250 nan 0.000 0.475 152 P HA 0.128 nan 4.420 nan 0.000 0.277 152 P C -1.312 175.963 177.300 -0.042 0.000 1.271 152 P CA -0.495 62.586 63.100 -0.032 0.000 0.795 152 P CB 0.778 32.450 31.700 -0.046 0.000 1.101 153 R N 0.490 120.965 120.500 -0.042 0.000 2.265 153 R HA 0.557 4.969 4.340 0.120 0.000 0.328 153 R C -0.443 175.820 176.300 -0.062 0.000 0.969 153 R CA -0.643 55.431 56.100 -0.043 0.000 0.832 153 R CB 0.485 30.767 30.300 -0.030 0.000 1.139 153 R HN 0.535 nan 8.270 nan 0.000 0.457 154 A N 6.760 129.538 122.820 -0.070 0.000 2.484 154 A HA 0.205 4.597 4.320 0.120 0.000 0.268 154 A C 0.596 178.139 177.584 -0.069 0.000 1.114 154 A CA -0.479 51.502 52.037 -0.093 0.000 0.780 154 A CB -0.333 18.614 19.000 -0.088 0.000 1.061 154 A HN 0.839 nan 8.150 nan 0.000 0.505 155 I N 1.152 121.676 120.570 -0.077 0.000 2.662 155 I HA 0.701 4.943 4.170 0.120 0.000 0.291 155 I C 0.731 176.819 176.117 -0.047 0.000 1.046 155 I CA -0.549 60.717 61.300 -0.057 0.000 1.361 155 I CB 0.980 38.934 38.000 -0.076 0.000 1.429 155 I HN 0.502 nan 8.210 nan 0.000 0.558 156 G N 2.822 111.605 108.800 -0.027 0.000 2.555 156 G HA2 0.317 4.350 3.960 0.120 0.000 0.292 156 G HA3 0.317 4.350 3.960 0.120 0.000 0.292 156 G C 0.526 175.398 174.900 -0.047 0.000 1.271 156 G CA -0.313 44.782 45.100 -0.008 0.000 1.004 156 G HN 0.750 nan 8.290 nan 0.000 0.497 157 T N -0.847 113.701 114.554 -0.010 0.000 2.867 157 T HA -0.140 4.282 4.350 0.120 0.000 0.268 157 T C 1.755 176.470 174.700 0.025 0.000 1.057 157 T CA 1.482 63.555 62.100 -0.045 0.000 1.136 157 T CB -0.344 68.587 68.868 0.105 0.000 0.874 157 T HN 0.478 nan 8.240 nan 0.000 0.466 158 Y N 1.717 122.002 120.300 -0.024 0.000 2.145 158 Y HA -0.135 4.488 4.550 0.121 0.000 0.286 158 Y C 2.565 178.452 175.900 -0.021 0.000 1.145 158 Y CA 1.691 59.786 58.100 -0.008 0.000 1.148 158 Y CB 0.012 38.471 38.460 -0.001 0.000 0.981 158 Y HN 0.200 nan 8.280 nan 0.000 0.507 159 E N 0.384 120.479 120.200 -0.174 0.000 2.150 159 E HA -0.186 4.236 4.350 0.120 0.000 0.193 159 E C 2.031 178.504 176.600 -0.212 0.000 0.985 159 E CA 1.317 57.565 56.400 -0.254 0.000 0.814 159 E CB -0.256 29.374 29.700 -0.117 0.000 0.752 159 E HN 0.654 nan 8.360 nan 0.000 0.466 160 I N 0.957 121.405 120.570 -0.202 0.000 2.226 160 I HA -0.280 3.962 4.170 0.120 0.000 0.245 160 I C 2.576 178.649 176.117 -0.073 0.000 1.100 160 I CA 1.402 62.566 61.300 -0.227 0.000 1.374 160 I CB -0.337 37.365 38.000 -0.496 0.000 1.057 160 I HN 0.224 nan 8.210 nan 0.000 0.413 161 S N 0.207 115.848 115.700 -0.098 0.000 2.423 161 S HA -0.197 4.345 4.470 0.120 0.000 0.231 161 S C 1.847 176.392 174.600 -0.091 0.000 1.014 161 S CA 0.789 58.960 58.200 -0.048 0.000 0.965 161 S CB -0.359 62.833 63.200 -0.013 0.000 0.785 161 S HN 0.511 nan 8.310 nan 0.000 0.495 162 Q N 0.590 120.266 119.800 -0.206 0.000 2.083 162 Q HA 0.031 4.443 4.340 0.120 0.000 0.198 162 Q C 2.351 178.310 176.000 -0.069 0.000 0.969 162 Q CA 1.422 57.113 55.803 -0.187 0.000 0.838 162 Q CB -0.406 28.155 28.738 -0.295 0.000 0.900 162 Q HN 0.500 nan 8.270 nan 0.000 0.436 163 V N 0.487 120.386 119.914 -0.024 0.000 2.407 163 V HA -0.220 3.972 4.120 0.120 0.000 0.248 163 V C 2.252 178.459 176.094 0.188 0.000 1.055 163 V CA 1.302 63.642 62.300 0.066 0.000 1.049 163 V CB -0.452 31.436 31.823 0.108 0.000 0.662 163 V HN 0.177 nan 8.190 nan 0.000 0.455 164 V N 0.076 120.097 119.914 0.179 0.000 2.287 164 V HA -0.279 3.913 4.120 0.120 0.000 0.248 164 V C 2.592 178.757 176.094 0.119 0.000 1.053 164 V CA 2.312 64.699 62.300 0.144 0.000 1.027 164 V CB -0.632 31.208 31.823 0.029 0.000 0.646 164 V HN 0.589 nan 8.190 nan 0.000 0.447 165 E N 0.494 120.727 120.200 0.053 0.000 2.110 165 E HA -0.220 4.203 4.350 0.120 0.000 0.193 165 E C 1.817 178.439 176.600 0.038 0.000 0.988 165 E CA 1.455 57.875 56.400 0.033 0.000 0.804 165 E CB -0.397 29.305 29.700 0.003 0.000 0.745 165 E HN 0.594 nan 8.360 nan 0.000 0.458 166 D N -0.753 119.656 120.400 0.015 0.000 2.123 166 D HA -0.184 4.528 4.640 0.120 0.000 0.196 166 D C 1.754 178.034 176.300 -0.034 0.000 0.992 166 D CA 1.081 55.057 54.000 -0.040 0.000 0.833 166 D CB -0.401 40.329 40.800 -0.117 0.000 0.954 166 D HN 0.360 nan 8.370 nan 0.000 0.455 167 Y N 0.868 121.168 120.300 -0.000 0.000 2.181 167 Y HA -0.142 4.479 4.550 0.118 0.000 0.288 167 Y C 2.704 178.587 175.900 -0.029 0.000 1.146 167 Y CA 1.248 59.338 58.100 -0.017 0.000 1.164 167 Y CB -0.064 38.360 38.460 -0.061 0.000 0.982 167 Y HN -0.135 nan 8.280 nan 0.000 0.515 168 R N 0.681 121.260 120.500 0.132 0.000 2.073 168 R HA -0.159 4.253 4.340 0.120 0.000 0.234 168 R C 2.205 178.530 176.300 0.042 0.000 1.134 168 R CA 1.541 57.676 56.100 0.058 0.000 0.952 168 R CB -0.135 30.186 30.300 0.035 0.000 0.850 168 R HN 0.287 nan 8.270 nan 0.000 0.433 169 R N -0.277 120.249 120.500 0.045 0.000 2.092 169 R HA -0.015 4.397 4.340 0.120 0.000 0.231 169 R C 2.440 178.770 176.300 0.050 0.000 1.119 169 R CA 1.589 57.716 56.100 0.045 0.000 0.970 169 R CB -0.157 30.173 30.300 0.050 0.000 0.864 169 R HN 0.180 nan 8.270 nan 0.000 0.440 170 S N 0.993 116.723 115.700 0.051 0.000 2.368 170 S HA -0.129 4.413 4.470 0.120 0.000 0.225 170 S C 2.120 176.725 174.600 0.008 0.000 1.030 170 S CA 1.220 59.449 58.200 0.048 0.000 0.999 170 S CB -0.161 63.061 63.200 0.037 0.000 0.844 170 S HN 0.472 nan 8.310 nan 0.000 0.459 171 A N 1.399 124.220 122.820 0.003 0.000 1.933 171 A HA -0.029 4.364 4.320 0.120 0.000 0.218 171 A C 2.102 179.670 177.584 -0.027 0.000 1.175 171 A CA 1.174 53.187 52.037 -0.040 0.000 0.628 171 A CB -0.701 18.276 19.000 -0.038 0.000 0.814 171 A HN 0.458 nan 8.150 nan 0.000 0.444 172 L N -0.411 120.813 121.223 0.002 0.000 2.093 172 L HA -0.174 4.238 4.340 0.120 0.000 0.208 172 L C 2.226 179.114 176.870 0.030 0.000 1.085 172 L CA 1.062 55.910 54.840 0.014 0.000 0.755 172 L CB -0.604 41.468 42.059 0.021 0.000 0.904 172 L HN 0.345 nan 8.230 nan 0.000 0.435 173 N N 0.397 119.121 118.700 0.040 0.000 2.166 173 N HA -0.149 4.664 4.740 0.120 0.000 0.186 173 N C 1.873 177.431 175.510 0.081 0.000 1.019 173 N CA 1.476 54.564 53.050 0.064 0.000 0.856 173 N CB -0.296 38.239 38.487 0.079 0.000 0.993 173 N HN 0.310 nan 8.380 nan 0.000 0.426 174 A N 1.384 124.227 122.820 0.038 0.000 1.902 174 A HA -0.087 4.305 4.320 0.120 0.000 0.217 174 A C 2.105 179.808 177.584 0.198 0.000 1.181 174 A CA 0.911 53.000 52.037 0.088 0.000 0.623 174 A CB -0.426 18.442 19.000 -0.221 0.000 0.818 174 A HN 0.114 nan 8.150 nan 0.000 0.443 175 I N 0.026 120.643 120.570 0.078 0.000 2.315 175 I HA -0.206 4.037 4.170 0.120 0.000 0.248 175 I C 2.397 178.559 176.117 0.075 0.000 1.117 175 I CA 1.771 63.116 61.300 0.074 0.000 1.404 175 I CB -1.346 36.674 38.000 0.033 0.000 1.071 175 I HN 0.598 nan 8.210 nan 0.000 0.419 176 E N 1.265 121.507 120.200 0.069 0.000 2.118 176 E HA -0.199 4.223 4.350 0.120 0.000 0.195 176 E C 2.128 178.763 176.600 0.057 0.000 0.992 176 E CA 1.399 57.835 56.400 0.059 0.000 0.804 176 E CB 0.077 29.812 29.700 0.059 0.000 0.741 176 E HN 0.430 nan 8.360 nan 0.000 0.458 177 A N -0.296 122.569 122.820 0.074 0.000 2.167 177 A HA 0.180 4.572 4.320 0.120 0.000 0.214 177 A C 1.796 179.320 177.584 -0.100 0.000 1.151 177 A CA 1.138 53.187 52.037 0.020 0.000 0.735 177 A CB -0.290 18.756 19.000 0.076 0.000 0.802 177 A HN 0.525 nan 8.150 nan 0.000 0.467 178 G N -2.309 106.471 108.800 -0.034 0.000 2.179 178 G HA2 -0.217 3.815 3.960 0.120 0.000 0.220 178 G HA3 -0.217 3.815 3.960 0.120 0.000 0.220 178 G C 0.097 174.992 174.900 -0.008 0.000 0.990 178 G CA -0.133 44.956 45.100 -0.018 0.000 0.646 178 G HN 0.317 nan 8.290 nan 0.000 0.517 179 F N 1.837 121.759 119.950 -0.046 0.000 2.595 179 F HA 0.216 4.809 4.527 0.110 0.000 0.359 179 F C 1.670 177.463 175.800 -0.013 0.000 1.147 179 F CA 0.658 58.606 58.000 -0.088 0.000 1.341 179 F CB 0.561 39.430 39.000 -0.218 0.000 1.104 179 F HN 0.002 nan 8.300 nan 0.000 0.603 180 D N 1.335 121.887 120.400 0.254 0.000 2.269 180 D HA 0.115 4.828 4.640 0.120 0.000 0.208 180 D C 0.977 177.238 176.300 -0.065 0.000 0.963 180 D CA 1.046 55.144 54.000 0.164 0.000 0.864 180 D CB 0.264 41.035 40.800 -0.049 0.000 0.936 180 D HN 0.670 nan 8.370 nan 0.000 0.505 181 G N 0.201 108.693 108.800 -0.513 0.000 2.340 181 G HA2 0.423 4.455 3.960 0.120 0.000 0.299 181 G HA3 0.423 4.455 3.960 0.120 0.000 0.299 181 G C -1.820 172.371 174.900 -1.183 0.000 1.291 181 G CA -0.608 43.746 45.100 -1.243 0.000 0.841 181 G HN 0.092 nan 8.290 nan 0.000 0.500 182 I N -2.585 117.379 120.570 -1.010 0.000 2.934 182 I HA 0.913 5.155 4.170 0.120 0.000 0.306 182 I C -0.725 175.271 176.117 -0.200 0.000 1.110 182 I CA -1.228 59.778 61.300 -0.491 0.000 1.019 182 I CB 2.542 40.347 38.000 -0.325 0.000 1.227 182 I HN 0.711 nan 8.210 nan 0.000 0.434 183 E N 3.920 124.111 120.200 -0.015 0.000 2.222 183 E HA 0.483 4.906 4.350 0.120 0.000 0.267 183 E C -1.473 175.138 176.600 0.019 0.000 0.884 183 E CA -0.838 55.608 56.400 0.076 0.000 0.764 183 E CB 1.660 31.504 29.700 0.241 0.000 1.169 183 E HN 0.626 nan 8.360 nan 0.000 0.413 184 I N 4.318 124.878 120.570 -0.016 0.000 2.352 184 I HA 0.053 4.295 4.170 0.120 0.000 0.290 184 I C 0.056 176.219 176.117 0.076 0.000 1.036 184 I CA -0.280 61.026 61.300 0.011 0.000 1.336 184 I CB 0.502 38.431 38.000 -0.118 0.000 1.407 184 I HN 0.628 nan 8.210 nan 0.000 0.497 185 H N 6.353 125.454 119.070 0.053 0.000 3.109 185 H HA 0.325 4.954 4.556 0.122 0.000 0.266 185 H C 0.739 176.117 175.328 0.083 0.000 1.334 185 H CA -0.415 55.642 56.048 0.014 0.000 1.456 185 H CB 0.346 30.105 29.762 -0.005 0.000 1.587 185 H HN 0.683 nan 8.280 nan 0.000 0.500 186 G N 3.128 112.082 108.800 0.257 0.000 4.098 186 G HA2 0.516 4.548 3.960 0.120 0.000 0.300 186 G HA3 0.516 4.548 3.960 0.120 0.000 0.300 186 G C 0.093 175.090 174.900 0.161 0.000 1.187 186 G CA 0.341 45.544 45.100 0.172 0.000 0.964 186 G HN 0.718 nan 8.290 nan 0.000 0.559 187 A N -0.784 122.194 122.820 0.263 0.000 2.470 187 A HA 0.702 5.094 4.320 0.120 0.000 0.271 187 A C 0.560 178.266 177.584 0.203 0.000 1.269 187 A CA -0.680 51.406 52.037 0.082 0.000 0.828 187 A CB 0.127 18.906 19.000 -0.369 0.000 1.374 187 A HN 0.621 nan 8.150 nan 0.000 0.454 188 H N -0.929 118.256 119.070 0.192 0.000 2.635 188 H HA -0.212 4.416 4.556 0.120 0.000 0.314 188 H C 1.249 176.463 175.328 -0.190 0.000 1.071 188 H CA 1.147 57.234 56.048 0.065 0.000 1.144 188 H CB -1.415 28.458 29.762 0.185 0.000 1.405 188 H HN 2.133 nan 8.280 nan 0.000 0.398 189 G N -2.049 106.707 108.800 -0.072 0.000 2.143 189 G HA2 -0.361 3.671 3.960 0.120 0.000 0.248 189 G HA3 -0.361 3.671 3.960 0.120 0.000 0.248 189 G C 0.010 174.713 174.900 -0.328 0.000 0.991 189 G CA 0.519 45.469 45.100 -0.249 0.000 0.689 189 G HN 0.524 nan 8.290 nan 0.000 0.522 190 Y N -1.367 118.996 120.300 0.105 0.000 2.421 190 Y HA 0.587 5.210 4.550 0.121 0.000 0.366 190 Y C 1.919 177.897 175.900 0.130 0.000 1.360 190 Y CA -0.387 57.793 58.100 0.133 0.000 1.663 190 Y CB -0.428 38.145 38.460 0.189 0.000 1.677 190 Y HN 0.044 nan 8.280 nan 0.000 0.584 191 L N 0.580 122.030 121.223 0.379 0.000 1.978 191 L HA -0.260 4.152 4.340 0.120 0.000 0.218 191 L C 1.927 179.024 176.870 0.378 0.000 1.075 191 L CA 1.903 56.910 54.840 0.278 0.000 0.767 191 L CB -0.911 41.267 42.059 0.199 0.000 0.890 191 L HN 0.675 nan 8.230 nan 0.000 0.434 192 I N -0.672 120.188 120.570 0.483 0.000 2.208 192 I HA -0.286 3.956 4.170 0.120 0.000 0.245 192 I C 2.065 178.400 176.117 0.365 0.000 1.097 192 I CA 1.686 63.299 61.300 0.522 0.000 1.363 192 I CB -0.533 37.654 38.000 0.312 0.000 1.051 192 I HN 0.367 nan 8.210 nan 0.000 0.413 193 D N 0.465 121.009 120.400 0.240 0.000 2.264 193 D HA -0.162 4.550 4.640 0.120 0.000 0.208 193 D C 2.175 178.527 176.300 0.086 0.000 0.966 193 D CA 1.008 55.093 54.000 0.142 0.000 0.864 193 D CB 0.086 40.942 40.800 0.092 0.000 0.933 193 D HN 0.333 nan 8.370 nan 0.000 0.499 194 Q N -1.445 118.396 119.800 0.069 0.000 2.297 194 Q HA -0.035 4.378 4.340 0.120 0.000 0.204 194 Q C 1.388 177.290 176.000 -0.163 0.000 0.962 194 Q CA 0.640 56.395 55.803 -0.080 0.000 0.879 194 Q CB 0.077 28.730 28.738 -0.143 0.000 0.947 194 Q HN 0.356 nan 8.270 nan 0.000 0.462 195 F N -0.350 119.606 119.950 0.010 0.000 2.262 195 F HA -0.026 4.574 4.527 0.120 0.000 0.292 195 F C 1.797 177.639 175.800 0.071 0.000 1.081 195 F CA 0.552 58.571 58.000 0.031 0.000 1.355 195 F CB 0.087 39.136 39.000 0.082 0.000 1.069 195 F HN -0.033 nan 8.300 nan 0.000 0.506 196 L N -0.232 121.148 121.223 0.262 0.000 1.994 196 L HA -0.164 4.248 4.340 0.120 0.000 0.208 196 L C 0.822 177.748 176.870 0.094 0.000 1.071 196 L CA 1.063 56.002 54.840 0.164 0.000 0.745 196 L CB -0.514 41.627 42.059 0.137 0.000 0.892 196 L HN -0.161 nan 8.230 nan 0.000 0.431 197 K N 1.770 122.205 120.400 0.059 0.000 2.378 197 K HA -0.021 4.371 4.320 0.120 0.000 0.288 197 K C 0.399 177.002 176.600 0.006 0.000 1.057 197 K CA 0.067 56.369 56.287 0.025 0.000 0.971 197 K CB 0.758 33.260 32.500 0.002 0.000 0.975 197 K HN 0.198 nan 8.250 nan 0.000 0.475 198 D N 1.707 122.116 120.400 0.013 0.000 2.378 198 D HA -0.085 4.627 4.640 0.120 0.000 0.222 198 D C 1.241 177.535 176.300 -0.010 0.000 0.980 198 D CA 0.603 54.606 54.000 0.005 0.000 0.907 198 D CB -0.083 40.726 40.800 0.015 0.000 0.899 198 D HN 0.603 nan 8.370 nan 0.000 0.527 199 G N -0.211 108.581 108.800 -0.013 0.000 2.813 199 G HA2 0.123 4.156 3.960 0.120 0.000 0.209 199 G HA3 0.123 4.156 3.960 0.120 0.000 0.209 199 G C 1.449 176.322 174.900 -0.044 0.000 1.150 199 G CA 0.190 45.278 45.100 -0.020 0.000 0.785 199 G HN 0.377 nan 8.290 nan 0.000 0.535 200 I N -0.922 119.610 120.570 -0.063 0.000 3.739 200 I HA 0.129 4.371 4.170 0.120 0.000 0.272 200 I C 0.454 176.497 176.117 -0.124 0.000 1.167 200 I CA -0.327 60.912 61.300 -0.102 0.000 1.386 200 I CB 0.047 37.968 38.000 -0.132 0.000 1.490 200 I HN -0.102 nan 8.210 nan 0.000 0.452 201 N N 3.603 122.231 118.700 -0.120 0.000 2.400 201 N HA -0.062 4.750 4.740 0.120 0.000 0.278 201 N C -0.538 174.924 175.510 -0.079 0.000 1.247 201 N CA 0.438 53.404 53.050 -0.139 0.000 0.970 201 N CB 0.133 38.571 38.487 -0.082 0.000 1.312 201 N HN 0.297 nan 8.380 nan 0.000 0.488 202 D N 2.063 122.409 120.400 -0.091 0.000 2.615 202 D HA 0.095 4.807 4.640 0.120 0.000 0.236 202 D C 0.001 176.277 176.300 -0.040 0.000 1.233 202 D CA -0.306 53.662 54.000 -0.052 0.000 0.829 202 D CB -0.071 40.697 40.800 -0.053 0.000 1.024 202 D HN 0.298 nan 8.370 nan 0.000 0.490 203 R N -0.359 120.122 120.500 -0.033 0.000 2.490 203 R HA 0.390 4.802 4.340 0.120 0.000 0.278 203 R C 1.067 177.385 176.300 0.030 0.000 1.069 203 R CA 0.028 56.129 56.100 0.001 0.000 1.080 203 R CB 0.718 31.039 30.300 0.035 0.000 1.030 203 R HN 0.129 nan 8.270 nan 0.000 0.491 204 T N -3.246 111.329 114.554 0.034 0.000 3.092 204 T HA 0.033 4.455 4.350 0.120 0.000 0.258 204 T C 0.197 174.931 174.700 0.056 0.000 1.031 204 T CA -0.440 61.682 62.100 0.037 0.000 0.925 204 T CB -0.252 68.630 68.868 0.023 0.000 1.036 204 T HN 0.637 nan 8.240 nan 0.000 0.544 205 D N 1.181 121.634 120.400 0.089 0.000 2.564 205 D HA 0.094 4.806 4.640 0.120 0.000 0.273 205 D C 1.311 177.686 176.300 0.126 0.000 1.192 205 D CA -0.799 53.270 54.000 0.114 0.000 1.080 205 D CB 0.465 41.355 40.800 0.150 0.000 1.160 205 D HN 0.146 nan 8.370 nan 0.000 0.607 206 E N -0.746 119.527 120.200 0.122 0.000 2.510 206 E HA -0.200 4.222 4.350 0.120 0.000 0.202 206 E C 0.167 176.706 176.600 -0.102 0.000 1.072 206 E CA 0.728 57.131 56.400 0.005 0.000 0.883 206 E CB -0.584 29.081 29.700 -0.060 0.000 0.818 206 E HN 0.586 nan 8.360 nan 0.000 0.548 207 Y N 0.065 120.422 120.300 0.094 0.000 2.584 207 Y HA 0.425 5.047 4.550 0.120 0.000 0.254 207 Y C 1.028 177.034 175.900 0.177 0.000 1.177 207 Y CA 0.028 58.219 58.100 0.153 0.000 1.216 207 Y CB 1.455 40.051 38.460 0.227 0.000 1.172 207 Y HN 0.118 nan 8.280 nan 0.000 0.529 208 G N -1.840 107.081 108.800 0.202 0.000 2.694 208 G HA2 0.525 4.557 3.960 0.120 0.000 0.290 208 G HA3 0.525 4.557 3.960 0.120 0.000 0.290 208 G C 0.149 175.093 174.900 0.074 0.000 1.386 208 G CA -0.180 45.000 45.100 0.133 0.000 0.872 208 G HN 0.330 nan 8.290 nan 0.000 0.475 209 G N -0.045 108.787 108.800 0.053 0.000 3.597 209 G HA2 0.049 4.081 3.960 0.120 0.000 0.256 209 G HA3 0.049 4.081 3.960 0.120 0.000 0.256 209 G C 1.046 175.965 174.900 0.032 0.000 1.792 209 G CA 0.755 45.876 45.100 0.035 0.000 1.219 209 G HN 2.307 nan 8.290 nan 0.000 0.577 210 S N 1.236 116.953 115.700 0.027 0.000 2.600 210 S HA 0.593 5.135 4.470 0.120 0.000 0.265 210 S C 1.720 176.337 174.600 0.029 0.000 1.325 210 S CA 0.278 58.491 58.200 0.023 0.000 1.002 210 S CB 1.259 64.466 63.200 0.013 0.000 0.921 210 S HN 0.930 nan 8.310 nan 0.000 0.554 211 L N 1.254 122.493 121.223 0.027 0.000 2.042 211 L HA -0.124 4.289 4.340 0.120 0.000 0.210 211 L C 3.080 179.966 176.870 0.027 0.000 1.076 211 L CA 1.739 56.599 54.840 0.032 0.000 0.749 211 L CB -1.163 40.912 42.059 0.027 0.000 0.893 211 L HN 0.949 nan 8.230 nan 0.000 0.432 212 A N 0.242 123.069 122.820 0.012 0.000 1.883 212 A HA -0.238 4.155 4.320 0.120 0.000 0.217 212 A C 2.065 179.639 177.584 -0.016 0.000 1.186 212 A CA 2.203 54.237 52.037 -0.004 0.000 0.624 212 A CB -0.604 18.388 19.000 -0.014 0.000 0.822 212 A HN 0.443 nan 8.150 nan 0.000 0.444 213 N N -0.379 118.315 118.700 -0.011 0.000 2.188 213 N HA -0.079 4.733 4.740 0.120 0.000 0.184 213 N C 1.721 177.262 175.510 0.051 0.000 1.018 213 N CA 1.192 54.227 53.050 -0.026 0.000 0.858 213 N CB -0.396 38.091 38.487 -0.000 0.000 0.989 213 N HN 0.516 nan 8.380 nan 0.000 0.426 214 R N -0.614 119.943 120.500 0.094 0.000 2.235 214 R HA 0.122 4.535 4.340 0.120 0.000 0.213 214 R C 1.218 177.623 176.300 0.175 0.000 1.059 214 R CA 0.476 56.678 56.100 0.170 0.000 0.997 214 R CB -0.108 30.269 30.300 0.129 0.000 0.884 214 R HN 0.215 nan 8.270 nan 0.000 0.462 215 C N -0.213 119.145 119.300 0.096 0.000 2.799 215 C HA 0.135 4.667 4.460 0.120 0.000 0.267 215 C C 2.188 177.201 174.990 0.039 0.000 1.257 215 C CA -0.410 58.650 59.018 0.069 0.000 1.702 215 C CB -0.371 27.388 27.740 0.033 0.000 1.934 215 C HN 0.435 nan 8.230 nan 0.000 0.594 216 K N 0.846 121.259 120.400 0.022 0.000 2.032 216 K HA -0.188 4.204 4.320 0.120 0.000 0.209 216 K C 1.815 178.452 176.600 0.061 0.000 1.048 216 K CA 1.661 57.913 56.287 -0.058 0.000 0.927 216 K CB -0.315 31.984 32.500 -0.335 0.000 0.712 216 K HN 0.396 nan 8.250 nan 0.000 0.441 217 F N 1.540 121.490 119.950 -0.001 0.000 2.102 217 F HA -0.174 4.426 4.527 0.122 0.000 0.298 217 F C 1.977 177.691 175.800 -0.143 0.000 1.105 217 F CA 1.352 59.274 58.000 -0.130 0.000 1.239 217 F CB -0.371 38.294 39.000 -0.558 0.000 0.991 217 F HN 0.041 nan 8.300 nan 0.000 0.474 218 I N -0.688 119.781 120.570 -0.169 0.000 2.286 218 I HA -0.313 3.929 4.170 0.120 0.000 0.248 218 I C 2.088 178.045 176.117 -0.267 0.000 1.115 218 I CA 1.780 62.907 61.300 -0.288 0.000 1.392 218 I CB -0.457 37.481 38.000 -0.104 0.000 1.065 218 I HN 0.163 nan 8.210 nan 0.000 0.418 219 T N 0.591 115.051 114.554 -0.157 0.000 2.684 219 T HA -0.244 4.178 4.350 0.120 0.000 0.267 219 T C 1.761 176.367 174.700 -0.156 0.000 1.036 219 T CA 1.650 63.675 62.100 -0.126 0.000 1.148 219 T CB -0.228 68.595 68.868 -0.075 0.000 0.863 219 T HN 0.496 nan 8.240 nan 0.000 0.436 220 Q N 0.130 119.828 119.800 -0.169 0.000 2.119 220 Q HA -0.031 4.381 4.340 0.120 0.000 0.201 220 Q C 2.548 178.397 176.000 -0.251 0.000 0.972 220 Q CA 0.923 56.633 55.803 -0.155 0.000 0.847 220 Q CB -0.291 28.403 28.738 -0.074 0.000 0.903 220 Q HN 0.339 nan 8.270 nan 0.000 0.433 221 V N 0.165 119.809 119.914 -0.450 0.000 2.307 221 V HA -0.214 3.979 4.120 0.120 0.000 0.245 221 V C 2.191 178.056 176.094 -0.382 0.000 1.045 221 V CA 1.392 63.352 62.300 -0.567 0.000 1.024 221 V CB -0.336 30.872 31.823 -1.025 0.000 0.651 221 V HN 0.177 nan 8.190 nan 0.000 0.449 222 V N -0.414 119.311 119.914 -0.316 0.000 2.427 222 V HA -0.270 3.923 4.120 0.120 0.000 0.248 222 V C 2.458 178.463 176.094 -0.148 0.000 1.051 222 V CA 2.037 64.209 62.300 -0.214 0.000 1.048 222 V CB -0.645 31.076 31.823 -0.169 0.000 0.666 222 V HN 0.518 nan 8.190 nan 0.000 0.456 223 Q N 0.640 120.362 119.800 -0.132 0.000 2.084 223 Q HA -0.125 4.287 4.340 0.120 0.000 0.202 223 Q C 2.184 178.137 176.000 -0.078 0.000 0.978 223 Q CA 2.229 57.979 55.803 -0.088 0.000 0.844 223 Q CB -0.714 27.980 28.738 -0.073 0.000 0.898 223 Q HN 0.586 nan 8.270 nan 0.000 0.426 224 A N -0.204 122.561 122.820 -0.091 0.000 1.877 224 A HA -0.144 4.248 4.320 0.120 0.000 0.216 224 A C 2.186 179.738 177.584 -0.054 0.000 1.186 224 A CA 2.205 54.205 52.037 -0.062 0.000 0.620 224 A CB -1.180 17.787 19.000 -0.056 0.000 0.822 224 A HN 0.454 nan 8.150 nan 0.000 0.443 225 V N -2.685 117.184 119.914 -0.076 0.000 2.515 225 V HA -0.125 4.067 4.120 0.120 0.000 0.250 225 V C 2.149 178.204 176.094 -0.065 0.000 1.058 225 V CA 1.945 64.207 62.300 -0.064 0.000 1.064 225 V CB -1.159 30.616 31.823 -0.079 0.000 0.675 225 V HN 0.180 nan 8.190 nan 0.000 0.461 226 V N 1.033 120.905 119.914 -0.070 0.000 2.295 226 V HA -0.215 3.977 4.120 0.120 0.000 0.246 226 V C 2.920 178.990 176.094 -0.040 0.000 1.049 226 V CA 2.560 64.827 62.300 -0.055 0.000 1.024 226 V CB -0.745 31.047 31.823 -0.051 0.000 0.648 226 V HN 0.642 nan 8.190 nan 0.000 0.447 227 S N -0.095 115.583 115.700 -0.037 0.000 2.383 227 S HA -0.172 4.370 4.470 0.120 0.000 0.229 227 S C 2.092 176.679 174.600 -0.021 0.000 1.030 227 S CA 1.469 59.653 58.200 -0.026 0.000 1.002 227 S CB -0.361 62.825 63.200 -0.024 0.000 0.829 227 S HN 0.666 nan 8.310 nan 0.000 0.467 228 A N 1.122 123.928 122.820 -0.023 0.000 1.935 228 A HA 0.189 4.582 4.320 0.120 0.000 0.214 228 A C 1.936 179.508 177.584 -0.019 0.000 1.178 228 A CA 1.089 53.116 52.037 -0.017 0.000 0.640 228 A CB -0.345 18.647 19.000 -0.012 0.000 0.825 228 A HN 0.659 nan 8.150 nan 0.000 0.447 229 I N -5.880 114.672 120.570 -0.030 0.000 4.327 229 I HA 0.565 4.808 4.170 0.120 0.000 0.331 229 I C 0.619 176.719 176.117 -0.028 0.000 1.348 229 I CA 0.200 61.482 61.300 -0.030 0.000 1.152 229 I CB 0.609 38.580 38.000 -0.048 0.000 1.151 229 I HN 0.415 nan 8.210 nan 0.000 0.410 230 G N 1.539 110.320 108.800 -0.030 0.000 2.906 230 G HA2 0.089 4.121 3.960 0.120 0.000 0.686 230 G HA3 0.089 4.121 3.960 0.120 0.000 0.686 230 G C 0.408 175.292 174.900 -0.026 0.000 1.170 230 G CA -0.336 44.749 45.100 -0.025 0.000 0.775 230 G HN 0.490 nan 8.290 nan 0.000 0.630 231 A N 1.656 124.464 122.820 -0.020 0.000 1.917 231 A HA -0.020 4.372 4.320 0.120 0.000 0.219 231 A C 2.150 179.739 177.584 0.009 0.000 1.182 231 A CA 2.682 54.711 52.037 -0.013 0.000 0.633 231 A CB -0.677 18.320 19.000 -0.004 0.000 0.819 231 A HN 1.854 nan 8.150 nan 0.000 0.448 232 D N -1.100 119.312 120.400 0.020 0.000 2.354 232 D HA -0.172 4.540 4.640 0.120 0.000 0.216 232 D C 1.510 177.909 176.300 0.165 0.000 0.970 232 D CA 1.190 55.227 54.000 0.061 0.000 0.905 232 D CB -0.233 40.566 40.800 -0.002 0.000 0.903 232 D HN 0.503 nan 8.370 nan 0.000 0.508 233 R N -0.133 120.419 120.500 0.087 0.000 2.546 233 R HA 0.291 4.704 4.340 0.120 0.000 0.320 233 R C -0.834 175.341 176.300 -0.209 0.000 1.021 233 R CA -0.226 55.889 56.100 0.023 0.000 1.088 233 R CB 1.396 31.676 30.300 -0.032 0.000 1.278 233 R HN 0.103 nan 8.270 nan 0.000 0.557 234 V N 0.534 120.402 119.914 -0.078 0.000 2.444 234 V HA 0.527 4.720 4.120 0.120 0.000 0.294 234 V C 0.350 176.329 176.094 -0.190 0.000 1.022 234 V CA -0.901 61.313 62.300 -0.144 0.000 0.850 234 V CB 1.682 33.428 31.823 -0.128 0.000 0.992 234 V HN 0.267 nan 8.190 nan 0.000 0.426 235 G N 3.118 111.740 108.800 -0.298 0.000 2.417 235 G HA2 0.686 4.718 3.960 0.120 0.000 0.334 235 G HA3 0.686 4.718 3.960 0.120 0.000 0.334 235 G C -1.268 173.394 174.900 -0.397 0.000 1.150 235 G CA -0.569 43.987 45.100 -0.907 0.000 0.923 235 G HN 0.557 nan 8.290 nan 0.000 0.485 236 V N 0.734 120.452 119.914 -0.325 0.000 2.638 236 V HA 0.645 4.837 4.120 0.120 0.000 0.306 236 V C -0.149 175.913 176.094 -0.052 0.000 1.052 236 V CA -0.889 61.322 62.300 -0.149 0.000 0.885 236 V CB 1.877 33.599 31.823 -0.169 0.000 0.999 236 V HN 0.903 nan 8.190 nan 0.000 0.424 237 R N 3.308 123.776 120.500 -0.055 0.000 2.621 237 R HA 0.890 5.302 4.340 0.120 0.000 0.292 237 R C -1.259 174.966 176.300 -0.126 0.000 0.969 237 R CA -0.378 55.651 56.100 -0.118 0.000 0.887 237 R CB 2.082 32.231 30.300 -0.252 0.000 1.180 237 R HN 0.731 nan 8.270 nan 0.000 0.450 238 V N 0.057 119.889 119.914 -0.136 0.000 3.206 238 V HA 0.790 4.982 4.120 0.120 0.000 0.305 238 V C -1.133 174.918 176.094 -0.071 0.000 1.257 238 V CA -0.464 61.793 62.300 -0.072 0.000 1.057 238 V CB 2.308 34.118 31.823 -0.022 0.000 1.075 238 V HN 0.884 nan 8.190 nan 0.000 0.443 239 S N -0.948 114.749 115.700 -0.005 0.000 2.488 239 S HA 0.482 5.024 4.470 0.120 0.000 0.151 239 S C -2.442 172.199 174.600 0.069 0.000 1.401 239 S CA -0.611 57.617 58.200 0.045 0.000 1.221 239 S CB 1.036 64.304 63.200 0.114 0.000 1.407 239 S HN 0.641 nan 8.310 nan 0.000 0.406 240 P HA 0.072 nan 4.420 nan 0.000 0.220 240 P C 1.116 178.453 177.300 0.063 0.000 1.148 240 P CA 1.176 64.313 63.100 0.061 0.000 0.803 240 P CB 0.054 31.790 31.700 0.059 0.000 0.782 241 A N -1.263 121.600 122.820 0.070 0.000 2.423 241 A HA 0.205 4.597 4.320 0.120 0.000 0.246 241 A C 0.596 178.226 177.584 0.076 0.000 1.278 241 A CA 0.022 52.100 52.037 0.069 0.000 0.903 241 A CB -0.372 18.669 19.000 0.068 0.000 0.997 241 A HN 0.007 nan 8.150 nan 0.000 0.510 242 I N 0.854 121.476 120.570 0.087 0.000 2.354 242 I HA 0.252 4.494 4.170 0.120 0.000 0.292 242 I C -0.607 175.564 176.117 0.090 0.000 0.989 242 I CA -0.293 61.065 61.300 0.097 0.000 1.188 242 I CB 1.528 39.601 38.000 0.121 0.000 1.342 242 I HN 0.079 nan 8.210 nan 0.000 0.457 243 D N 3.032 123.493 120.400 0.102 0.000 2.342 243 D HA 0.010 4.722 4.640 0.120 0.000 0.221 243 D C 0.854 177.172 176.300 0.030 0.000 1.101 243 D CA 0.104 54.154 54.000 0.083 0.000 0.837 243 D CB -0.148 40.728 40.800 0.125 0.000 0.938 243 D HN 0.432 nan 8.370 nan 0.000 0.508 244 H N 1.766 120.749 119.070 -0.145 0.000 3.115 244 H HA -0.107 4.521 4.556 0.121 0.000 0.324 244 H C 1.020 175.807 175.328 -0.901 0.000 1.007 244 H CA 0.526 56.268 56.048 -0.509 0.000 1.385 244 H CB 0.489 30.065 29.762 -0.310 0.000 1.351 244 H HN 0.070 nan 8.280 nan 0.000 0.592 245 L N 4.641 124.474 121.223 -2.316 0.000 3.737 245 L HA -0.321 4.092 4.340 0.120 0.000 0.418 245 L C -0.086 176.201 176.870 -0.973 0.000 1.216 245 L CA 0.850 54.577 54.840 -1.854 0.000 0.915 245 L CB -1.532 39.764 42.059 -1.271 0.000 1.834 245 L HN 0.861 nan 8.230 nan 0.000 0.943 246 D N -2.031 117.970 120.400 -0.666 0.000 2.800 246 D HA -0.186 4.526 4.640 0.120 0.000 0.232 246 D C 0.850 177.046 176.300 -0.174 0.000 1.137 246 D CA 1.402 55.289 54.000 -0.187 0.000 0.718 246 D CB -0.721 40.015 40.800 -0.107 0.000 1.084 246 D HN 0.721 nan 8.370 nan 0.000 0.432 247 A N 0.268 122.973 122.820 -0.193 0.000 3.168 247 A HA 0.483 4.875 4.320 0.120 0.000 0.260 247 A C 0.564 178.128 177.584 -0.033 0.000 1.598 247 A CA -0.305 51.663 52.037 -0.115 0.000 1.285 247 A CB -0.128 18.799 19.000 -0.120 0.000 1.149 247 A HN 0.297 nan 8.150 nan 0.000 0.630 248 M N 0.878 120.469 119.600 -0.015 0.000 2.409 248 M HA 0.418 4.970 4.480 0.120 0.000 0.329 248 M C -0.948 175.360 176.300 0.014 0.000 1.180 248 M CA -0.262 55.047 55.300 0.016 0.000 1.053 248 M CB 1.244 33.862 32.600 0.031 0.000 1.586 248 M HN 0.439 nan 8.290 nan 0.000 0.461 249 D N 0.802 121.218 120.400 0.025 0.000 2.819 249 D HA 0.234 4.946 4.640 0.120 0.000 0.232 249 D C 0.276 176.593 176.300 0.028 0.000 1.160 249 D CA -0.112 53.904 54.000 0.025 0.000 0.858 249 D CB 1.970 42.789 40.800 0.031 0.000 1.610 249 D HN 0.824 nan 8.370 nan 0.000 0.481 250 S N 2.764 118.479 115.700 0.024 0.000 2.442 250 S HA -0.139 4.404 4.470 0.120 0.000 0.236 250 S C 0.853 175.468 174.600 0.025 0.000 1.007 250 S CA 0.623 58.837 58.200 0.023 0.000 0.965 250 S CB 0.007 63.219 63.200 0.020 0.000 0.773 250 S HN 0.494 nan 8.310 nan 0.000 0.504 251 N N 0.904 119.621 118.700 0.028 0.000 2.710 251 N HA 0.332 5.144 4.740 0.120 0.000 0.244 251 N C -2.775 172.755 175.510 0.034 0.000 1.321 251 N CA -1.680 51.388 53.050 0.029 0.000 0.758 251 N CB 1.438 39.941 38.487 0.026 0.000 1.284 251 N HN -0.106 nan 8.380 nan 0.000 0.530 252 P HA -0.177 nan 4.420 nan 0.000 0.215 252 P C 1.685 179.012 177.300 0.045 0.000 1.163 252 P CA 0.757 63.884 63.100 0.044 0.000 0.894 252 P CB 0.443 32.172 31.700 0.047 0.000 0.791 253 L N -0.788 120.460 121.223 0.042 0.000 2.083 253 L HA -0.108 4.305 4.340 0.120 0.000 0.209 253 L C 2.393 179.286 176.870 0.039 0.000 1.083 253 L CA 1.963 56.828 54.840 0.041 0.000 0.752 253 L CB -1.675 40.405 42.059 0.036 0.000 0.899 253 L HN -0.080 nan 8.230 nan 0.000 0.433 254 S N -1.271 114.450 115.700 0.034 0.000 2.383 254 S HA -0.142 4.400 4.470 0.120 0.000 0.227 254 S C 1.958 176.580 174.600 0.036 0.000 1.026 254 S CA 1.326 59.546 58.200 0.032 0.000 0.981 254 S CB -0.382 62.835 63.200 0.028 0.000 0.818 254 S HN 0.436 nan 8.310 nan 0.000 0.472 255 L N 1.747 122.994 121.223 0.040 0.000 2.027 255 L HA 0.200 4.612 4.340 0.120 0.000 0.206 255 L C 2.383 179.282 176.870 0.047 0.000 1.074 255 L CA 2.284 57.150 54.840 0.044 0.000 0.745 255 L CB -1.467 40.620 42.059 0.047 0.000 0.898 255 L HN 0.339 nan 8.230 nan 0.000 0.433 256 G N -0.397 108.434 108.800 0.051 0.000 2.440 256 G HA2 -0.258 3.774 3.960 0.120 0.000 0.218 256 G HA3 -0.258 3.774 3.960 0.120 0.000 0.218 256 G C 1.500 176.435 174.900 0.059 0.000 1.154 256 G CA 1.013 46.148 45.100 0.058 0.000 0.767 256 G HN 0.353 nan 8.290 nan 0.000 0.552 257 L N 1.010 122.265 121.223 0.052 0.000 2.156 257 L HA 0.267 4.679 4.340 0.120 0.000 0.208 257 L C 3.126 180.025 176.870 0.048 0.000 1.095 257 L CA 1.314 56.185 54.840 0.051 0.000 0.770 257 L CB -0.839 41.244 42.059 0.040 0.000 0.914 257 L HN 0.283 nan 8.230 nan 0.000 0.439 258 A N -1.354 121.491 122.820 0.041 0.000 1.969 258 A HA -0.106 4.286 4.320 0.120 0.000 0.218 258 A C 2.325 179.931 177.584 0.037 0.000 1.169 258 A CA 1.621 53.679 52.037 0.036 0.000 0.635 258 A CB -0.647 18.373 19.000 0.033 0.000 0.810 258 A HN 0.208 nan 8.150 nan 0.000 0.445 259 V N -0.516 119.421 119.914 0.039 0.000 2.307 259 V HA -0.202 3.990 4.120 0.120 0.000 0.245 259 V C 2.555 178.671 176.094 0.038 0.000 1.045 259 V CA 1.854 64.171 62.300 0.030 0.000 1.024 259 V CB -0.794 31.043 31.823 0.024 0.000 0.651 259 V HN 0.350 nan 8.190 nan 0.000 0.449 260 V N 0.218 120.169 119.914 0.062 0.000 2.332 260 V HA -0.336 3.856 4.120 0.120 0.000 0.248 260 V C 2.517 178.686 176.094 0.126 0.000 1.055 260 V CA 2.461 64.832 62.300 0.117 0.000 1.038 260 V CB -0.629 31.284 31.823 0.150 0.000 0.651 260 V HN 0.710 nan 8.190 nan 0.000 0.450 261 E N 0.025 120.273 120.200 0.081 0.000 2.085 261 E HA -0.303 4.119 4.350 0.120 0.000 0.194 261 E C 2.366 178.997 176.600 0.051 0.000 0.994 261 E CA 1.583 58.019 56.400 0.060 0.000 0.801 261 E CB 0.002 29.725 29.700 0.039 0.000 0.743 261 E HN 0.419 nan 8.360 nan 0.000 0.453 262 R N 0.158 120.681 120.500 0.039 0.000 2.092 262 R HA 0.009 4.422 4.340 0.120 0.000 0.231 262 R C 2.375 178.694 176.300 0.032 0.000 1.119 262 R CA 0.818 56.930 56.100 0.020 0.000 0.970 262 R CB -0.358 29.942 30.300 0.001 0.000 0.864 262 R HN 0.267 nan 8.270 nan 0.000 0.440 263 L N 0.342 121.601 121.223 0.061 0.000 2.056 263 L HA -0.150 4.262 4.340 0.120 0.000 0.207 263 L C 1.573 178.535 176.870 0.154 0.000 1.078 263 L CA 1.046 55.947 54.840 0.101 0.000 0.749 263 L CB -0.477 41.649 42.059 0.112 0.000 0.901 263 L HN 0.208 nan 8.230 nan 0.000 0.433 264 N N 0.565 119.359 118.700 0.157 0.000 2.166 264 N HA -0.163 4.650 4.740 0.120 0.000 0.186 264 N C 1.770 177.305 175.510 0.042 0.000 1.019 264 N CA 1.230 54.334 53.050 0.090 0.000 0.856 264 N CB -0.120 38.402 38.487 0.059 0.000 0.993 264 N HN 0.302 nan 8.380 nan 0.000 0.426 265 K N 0.421 120.843 120.400 0.035 0.000 2.148 265 K HA 0.090 4.482 4.320 0.120 0.000 0.204 265 K C 1.951 178.556 176.600 0.008 0.000 1.050 265 K CA 0.554 56.850 56.287 0.014 0.000 0.942 265 K CB 0.050 32.555 32.500 0.008 0.000 0.724 265 K HN 0.167 nan 8.250 nan 0.000 0.446 266 I N 1.114 121.693 120.570 0.014 0.000 2.353 266 I HA -0.269 3.973 4.170 0.120 0.000 0.248 266 I C 2.177 178.298 176.117 0.006 0.000 1.119 266 I CA 1.256 62.557 61.300 0.002 0.000 1.417 266 I CB -0.143 37.853 38.000 -0.006 0.000 1.078 266 I HN 0.261 nan 8.210 nan 0.000 0.421 267 Q N 0.064 119.878 119.800 0.023 0.000 2.119 267 Q HA -0.218 4.194 4.340 0.120 0.000 0.201 267 Q C 2.221 178.219 176.000 -0.003 0.000 0.972 267 Q CA 1.225 57.037 55.803 0.015 0.000 0.847 267 Q CB -0.130 28.623 28.738 0.024 0.000 0.903 267 Q HN 0.352 nan 8.270 nan 0.000 0.433 268 L N 0.212 121.432 121.223 -0.005 0.000 2.027 268 L HA -0.167 4.245 4.340 0.120 0.000 0.206 268 L C 2.432 179.296 176.870 -0.011 0.000 1.074 268 L CA 2.671 57.504 54.840 -0.011 0.000 0.745 268 L CB -1.150 40.903 42.059 -0.010 0.000 0.898 268 L HN 0.414 nan 8.230 nan 0.000 0.433 269 H N -2.755 116.310 119.070 -0.009 0.000 2.524 269 H HA 0.112 4.740 4.556 0.120 0.000 0.282 269 H C 2.216 177.536 175.328 -0.013 0.000 1.016 269 H CA 1.401 57.442 56.048 -0.011 0.000 1.270 269 H CB -0.538 29.217 29.762 -0.012 0.000 1.394 269 H HN 0.483 nan 8.280 nan 0.000 0.568 270 S N -1.180 114.513 115.700 -0.012 0.000 2.492 270 S HA 0.360 4.902 4.470 0.120 0.000 0.218 270 S C 2.089 176.680 174.600 -0.015 0.000 1.016 270 S CA 0.773 58.964 58.200 -0.014 0.000 0.916 270 S CB 0.273 63.464 63.200 -0.014 0.000 0.791 270 S HN 1.374 nan 8.310 nan 0.000 0.513 271 G N 1.495 110.286 108.800 -0.016 0.000 2.147 271 G HA2 -0.210 3.822 3.960 0.120 0.000 0.244 271 G HA3 -0.210 3.822 3.960 0.120 0.000 0.244 271 G C 0.002 174.889 174.900 -0.021 0.000 1.005 271 G CA 0.482 45.571 45.100 -0.019 0.000 0.713 271 G HN 0.679 nan 8.290 nan 0.000 0.515 272 S N -1.365 114.324 115.700 -0.017 0.000 2.570 272 S HA 0.681 5.223 4.470 0.120 0.000 0.270 272 S C -0.477 174.120 174.600 -0.005 0.000 1.149 272 S CA -0.611 57.579 58.200 -0.016 0.000 0.837 272 S CB 1.282 64.472 63.200 -0.017 0.000 1.124 272 S HN 0.427 nan 8.310 nan 0.000 0.465 273 K N 2.154 122.553 120.400 -0.001 0.000 2.110 273 K HA 0.544 4.936 4.320 0.120 0.000 0.263 273 K C -0.410 176.224 176.600 0.057 0.000 0.975 273 K CA -0.600 55.701 56.287 0.024 0.000 0.895 273 K CB 0.901 33.406 32.500 0.007 0.000 1.060 273 K HN 0.527 nan 8.250 nan 0.000 0.448 274 L N 1.496 122.782 121.223 0.105 0.000 2.476 274 L HA 0.026 4.438 4.340 0.120 0.000 0.264 274 L C 1.623 178.566 176.870 0.122 0.000 1.224 274 L CA 0.013 54.907 54.840 0.089 0.000 0.821 274 L CB 0.395 42.511 42.059 0.095 0.000 1.101 274 L HN 0.842 nan 8.230 nan 0.000 0.488 275 A N 1.254 124.126 122.820 0.086 0.000 1.933 275 A HA -0.037 4.355 4.320 0.120 0.000 0.218 275 A C 0.275 178.028 177.584 0.281 0.000 1.175 275 A CA 1.788 53.943 52.037 0.196 0.000 0.628 275 A CB -0.396 18.808 19.000 0.341 0.000 0.814 275 A HN 0.788 nan 8.150 nan 0.000 0.444 276 Y N -5.633 114.771 120.300 0.172 0.000 2.932 276 Y HA 0.533 5.150 4.550 0.112 0.000 0.384 276 Y C -1.573 174.313 175.900 -0.024 0.000 1.193 276 Y CA -1.986 56.198 58.100 0.141 0.000 1.161 276 Y CB 0.113 38.592 38.460 0.032 0.000 1.500 276 Y HN 0.248 nan 8.280 nan 0.000 0.463 277 L N 2.518 123.807 121.223 0.109 0.000 2.356 277 L HA 0.679 5.091 4.340 0.120 0.000 0.277 277 L C -1.565 175.288 176.870 -0.028 0.000 0.996 277 L CA -0.488 54.250 54.840 -0.171 0.000 0.822 277 L CB 1.428 43.142 42.059 -0.575 0.000 1.256 277 L HN 0.878 nan 8.230 nan 0.000 0.413 278 H N 4.301 123.313 119.070 -0.098 0.000 2.539 278 H HA 0.729 5.361 4.556 0.127 0.000 0.332 278 H C -1.652 173.490 175.328 -0.310 0.000 1.031 278 H CA -0.735 55.160 56.048 -0.255 0.000 1.206 278 H CB 1.504 31.257 29.762 -0.015 0.000 1.446 278 H HN 0.451 nan 8.280 nan 0.000 0.496 279 V N 4.934 124.674 119.914 -0.290 0.000 2.604 279 V HA 0.310 4.502 4.120 0.120 0.000 0.305 279 V C 0.115 176.122 176.094 -0.146 0.000 1.043 279 V CA -0.771 61.406 62.300 -0.205 0.000 0.888 279 V CB 2.116 33.911 31.823 -0.047 0.000 0.995 279 V HN 0.866 nan 8.190 nan 0.000 0.429 280 T N 4.677 119.169 114.554 -0.104 0.000 2.767 280 T HA 0.344 4.766 4.350 0.120 0.000 0.288 280 T C -0.296 174.447 174.700 0.071 0.000 0.963 280 T CA -0.057 62.038 62.100 -0.008 0.000 1.019 280 T CB 0.948 69.874 68.868 0.097 0.000 0.923 280 T HN 0.763 nan 8.240 nan 0.000 0.468 281 Q N 4.327 124.189 119.800 0.103 0.000 2.230 281 Q HA 0.322 4.734 4.340 0.120 0.000 0.253 281 Q C -1.926 174.117 176.000 0.070 0.000 0.919 281 Q CA -2.117 53.750 55.803 0.108 0.000 0.908 281 Q CB 1.437 30.267 28.738 0.154 0.000 1.245 281 Q HN 0.251 nan 8.270 nan 0.000 0.437 282 P HA -0.091 nan 4.420 nan 0.000 0.212 282 P C -0.775 176.544 177.300 0.031 0.000 1.180 282 P CA 0.561 63.690 63.100 0.048 0.000 0.906 282 P CB 0.271 32.005 31.700 0.057 0.000 0.782 296 G N 0.508 109.315 108.800 0.011 0.000 2.511 296 G HA2 -0.033 3.999 3.960 0.120 0.000 0.217 296 G HA3 -0.033 3.999 3.960 0.120 0.000 0.217 296 G C 0.882 175.791 174.900 0.015 0.000 1.133 296 G CA 0.960 46.068 45.100 0.013 0.000 0.792 296 G HN 0.580 nan 8.290 nan 0.000 0.539 297 S N 0.453 116.163 115.700 0.016 0.000 2.388 297 S HA 0.005 4.547 4.470 0.120 0.000 0.223 297 S C 2.169 176.780 174.600 0.018 0.000 1.034 297 S CA 0.601 58.813 58.200 0.019 0.000 0.963 297 S CB -0.051 63.161 63.200 0.020 0.000 0.827 297 S HN 0.278 nan 8.310 nan 0.000 0.481 298 E N 1.509 121.717 120.200 0.012 0.000 2.072 298 E HA -0.115 4.307 4.350 0.120 0.000 0.191 298 E C 2.571 179.179 176.600 0.013 0.000 0.985 298 E CA 1.449 57.853 56.400 0.007 0.000 0.801 298 E CB -0.593 29.105 29.700 -0.004 0.000 0.750 298 E HN 0.720 nan 8.360 nan 0.000 0.452 299 E N 1.791 121.999 120.200 0.014 0.000 2.038 299 E HA -0.253 4.169 4.350 0.120 0.000 0.195 299 E C 1.832 178.445 176.600 0.022 0.000 1.000 299 E CA 1.661 58.071 56.400 0.017 0.000 0.803 299 E CB -0.796 28.912 29.700 0.014 0.000 0.750 299 E HN 0.475 nan 8.360 nan 0.000 0.448 300 E N -0.096 120.117 120.200 0.022 0.000 2.049 300 E HA -0.278 4.144 4.350 0.120 0.000 0.198 300 E C 2.192 178.812 176.600 0.033 0.000 1.007 300 E CA 1.572 57.987 56.400 0.026 0.000 0.809 300 E CB -0.038 29.677 29.700 0.026 0.000 0.749 300 E HN 0.518 nan 8.360 nan 0.000 0.450 301 E N 0.151 120.373 120.200 0.037 0.000 2.110 301 E HA -0.176 4.246 4.350 0.120 0.000 0.193 301 E C 1.955 178.591 176.600 0.060 0.000 0.988 301 E CA 1.003 57.433 56.400 0.050 0.000 0.804 301 E CB -0.334 29.394 29.700 0.048 0.000 0.745 301 E HN 0.405 nan 8.360 nan 0.000 0.458 302 A N 1.715 124.564 122.820 0.049 0.000 1.933 302 A HA -0.166 4.226 4.320 0.120 0.000 0.218 302 A C 2.139 179.750 177.584 0.046 0.000 1.175 302 A CA 1.072 53.143 52.037 0.057 0.000 0.628 302 A CB -0.218 18.807 19.000 0.042 0.000 0.814 302 A HN 0.013 nan 8.150 nan 0.000 0.444 303 R N -0.533 119.987 120.500 0.034 0.000 2.066 303 R HA -0.049 4.363 4.340 0.120 0.000 0.232 303 R C 2.167 178.481 176.300 0.023 0.000 1.131 303 R CA 1.094 57.207 56.100 0.022 0.000 0.955 303 R CB -1.226 29.086 30.300 0.019 0.000 0.851 303 R HN 0.556 nan 8.270 nan 0.000 0.432 304 L N 0.832 122.077 121.223 0.037 0.000 1.989 304 L HA -0.203 4.210 4.340 0.120 0.000 0.211 304 L C 2.053 178.955 176.870 0.053 0.000 1.071 304 L CA 1.912 56.779 54.840 0.045 0.000 0.749 304 L CB -0.650 41.445 42.059 0.059 0.000 0.890 304 L HN 0.133 nan 8.230 nan 0.000 0.431 305 M N -0.274 119.376 119.600 0.084 0.000 2.073 305 M HA -0.255 4.297 4.480 0.120 0.000 0.258 305 M C 2.362 178.635 176.300 -0.045 0.000 1.070 305 M CA 2.001 57.375 55.300 0.124 0.000 1.103 305 M CB -1.468 31.252 32.600 0.201 0.000 1.321 305 M HN 0.293 nan 8.290 nan 0.000 0.405 306 R N 0.059 120.529 120.500 -0.049 0.000 2.105 306 R HA -0.084 4.328 4.340 0.120 0.000 0.239 306 R C 2.008 178.225 176.300 -0.139 0.000 1.135 306 R CA 2.197 58.225 56.100 -0.120 0.000 0.967 306 R CB -1.021 29.249 30.300 -0.050 0.000 0.861 306 R HN 0.329 nan 8.270 nan 0.000 0.442 307 T N 0.684 115.195 114.554 -0.072 0.000 2.857 307 T HA 0.019 4.441 4.350 0.120 0.000 0.266 307 T C 1.561 176.225 174.700 -0.059 0.000 1.048 307 T CA 1.345 63.414 62.100 -0.052 0.000 1.139 307 T CB -0.072 68.789 68.868 -0.013 0.000 0.874 307 T HN 0.160 nan 8.240 nan 0.000 0.455 308 L N 0.434 121.622 121.223 -0.058 0.000 2.156 308 L HA 0.034 4.446 4.340 0.120 0.000 0.208 308 L C 2.897 179.686 176.870 -0.135 0.000 1.095 308 L CA 0.802 55.636 54.840 -0.010 0.000 0.770 308 L CB -0.480 41.642 42.059 0.104 0.000 0.914 308 L HN 0.061 nan 8.230 nan 0.000 0.439 309 R N 1.067 121.265 120.500 -0.503 0.000 2.070 309 R HA -0.142 4.271 4.340 0.120 0.000 0.232 309 R C 1.896 178.044 176.300 -0.254 0.000 1.138 309 R CA 1.690 57.323 56.100 -0.777 0.000 0.936 309 R CB -0.549 29.108 30.300 -1.072 0.000 0.839 309 R HN 0.375 nan 8.270 nan 0.000 0.429 310 N N 0.805 119.394 118.700 -0.186 0.000 2.258 310 N HA -0.160 4.652 4.740 0.120 0.000 0.187 310 N C 1.462 176.948 175.510 -0.041 0.000 1.012 310 N CA 1.484 54.480 53.050 -0.089 0.000 0.870 310 N CB -0.222 38.225 38.487 -0.067 0.000 0.977 310 N HN 0.343 nan 8.380 nan 0.000 0.434 311 A N -0.592 122.221 122.820 -0.013 0.000 2.021 311 A HA -0.028 4.364 4.320 0.120 0.000 0.216 311 A C 0.770 178.405 177.584 0.086 0.000 1.163 311 A CA 0.002 52.059 52.037 0.032 0.000 0.676 311 A CB -0.320 18.709 19.000 0.048 0.000 0.818 311 A HN 0.361 nan 8.150 nan 0.000 0.453 312 Y N 1.436 121.733 120.300 -0.004 0.000 2.336 312 Y HA 0.314 4.934 4.550 0.116 0.000 0.335 312 Y C 0.097 176.023 175.900 0.044 0.000 1.046 312 Y CA -0.532 57.595 58.100 0.046 0.000 1.198 312 Y CB 0.571 39.106 38.460 0.125 0.000 1.182 312 Y HN 0.280 nan 8.280 nan 0.000 0.502 313 Q N 5.959 125.368 119.800 -0.652 0.000 2.844 313 Q HA 0.414 4.826 4.340 0.120 0.000 0.235 313 Q C -0.047 175.444 176.000 -0.847 0.000 1.336 313 Q CA -0.045 55.439 55.803 -0.533 0.000 1.026 313 Q CB 0.304 28.866 28.738 -0.294 0.000 1.513 313 Q HN 0.952 nan 8.270 nan 0.000 0.577 314 G N 0.096 108.468 108.800 -0.713 0.000 2.317 314 G HA2 0.046 4.078 3.960 0.120 0.000 0.293 314 G HA3 0.046 4.078 3.960 0.120 0.000 0.293 314 G C -1.030 173.990 174.900 0.200 0.000 1.287 314 G CA -0.923 43.988 45.100 -0.314 0.000 0.850 314 G HN 0.138 nan 8.290 nan 0.000 0.515 315 T N 0.779 115.579 114.554 0.410 0.000 2.870 315 T HA 0.446 4.868 4.350 0.120 0.000 0.300 315 T C -0.937 174.052 174.700 0.482 0.000 0.989 315 T CA 0.597 62.949 62.100 0.419 0.000 1.139 315 T CB 0.525 69.641 68.868 0.414 0.000 0.920 315 T HN 0.495 nan 8.240 nan 0.000 0.537 316 F N 4.321 124.355 119.950 0.141 0.000 2.449 316 F HA 0.577 5.176 4.527 0.121 0.000 0.342 316 F C -0.715 175.037 175.800 -0.080 0.000 1.127 316 F CA -1.302 56.748 58.000 0.083 0.000 0.975 316 F CB 0.704 39.761 39.000 0.095 0.000 1.146 316 F HN 0.415 nan 8.300 nan 0.000 0.444 317 I N 6.838 127.055 120.570 -0.588 0.000 2.330 317 I HA 0.258 4.500 4.170 0.120 0.000 0.289 317 I C -0.277 175.454 176.117 -0.643 0.000 1.001 317 I CA -0.797 60.138 61.300 -0.608 0.000 1.193 317 I CB 0.761 38.245 38.000 -0.861 0.000 1.345 317 I HN 0.658 nan 8.210 nan 0.000 0.461 318 C N 3.221 122.234 119.300 -0.479 0.000 2.364 318 C HA 0.865 5.397 4.460 0.120 0.000 0.356 318 C C 0.293 175.018 174.990 -0.442 0.000 1.201 318 C CA -0.438 58.355 59.018 -0.374 0.000 2.227 318 C CB 1.104 28.691 27.740 -0.255 0.000 2.387 318 C HN 0.821 nan 8.230 nan 0.000 0.546 319 S N 0.206 115.792 115.700 -0.190 0.000 2.570 319 S HA 0.825 5.367 4.470 0.120 0.000 0.270 319 S C -0.575 174.137 174.600 0.188 0.000 1.149 319 S CA 0.633 58.791 58.200 -0.070 0.000 0.837 319 S CB 1.359 64.555 63.200 -0.007 0.000 1.124 319 S HN 2.893 nan 8.310 nan 0.000 0.465 320 G N 0.947 109.878 108.800 0.217 0.000 3.224 320 G HA2 0.442 4.474 3.960 0.120 0.000 0.684 320 G HA3 0.442 4.474 3.960 0.120 0.000 0.684 320 G C 0.921 175.869 174.900 0.081 0.000 1.180 320 G CA 0.402 45.586 45.100 0.140 0.000 1.099 320 G HN 2.139 nan 8.290 nan 0.000 0.476 321 G N 0.206 109.023 108.800 0.029 0.000 2.168 321 G HA2 -0.224 3.808 3.960 0.120 0.000 0.257 321 G HA3 -0.224 3.808 3.960 0.120 0.000 0.257 321 G C 0.557 175.374 174.900 -0.139 0.000 0.997 321 G CA 1.071 46.143 45.100 -0.046 0.000 0.708 321 G HN 1.614 nan 8.290 nan 0.000 0.520 322 Y N 1.221 121.507 120.300 -0.024 0.000 2.336 322 Y HA 0.481 5.106 4.550 0.125 0.000 0.331 322 Y C 1.527 177.570 175.900 0.239 0.000 1.211 322 Y CA 0.691 58.792 58.100 0.002 0.000 1.346 322 Y CB 1.077 39.373 38.460 -0.273 0.000 1.271 322 Y HN 0.361 nan 8.280 nan 0.000 0.538 323 T N -1.182 113.579 114.554 0.344 0.000 2.762 323 T HA 0.373 4.795 4.350 0.120 0.000 0.272 323 T C 1.047 175.930 174.700 0.305 0.000 0.982 323 T CA -0.917 61.356 62.100 0.288 0.000 1.013 323 T CB 1.441 70.382 68.868 0.122 0.000 1.309 323 T HN 0.633 nan 8.240 nan 0.000 0.572 324 R N 0.434 121.001 120.500 0.111 0.000 2.066 324 R HA -0.086 4.326 4.340 0.120 0.000 0.232 324 R C 2.034 178.408 176.300 0.123 0.000 1.131 324 R CA 1.888 58.030 56.100 0.070 0.000 0.955 324 R CB -0.500 29.799 30.300 -0.003 0.000 0.851 324 R HN 0.740 nan 8.270 nan 0.000 0.432 325 E N 0.945 121.202 120.200 0.095 0.000 2.058 325 E HA -0.198 4.225 4.350 0.120 0.000 0.194 325 E C 2.007 178.675 176.600 0.113 0.000 0.997 325 E CA 1.436 57.887 56.400 0.085 0.000 0.801 325 E CB -0.391 29.342 29.700 0.055 0.000 0.746 325 E HN 0.360 nan 8.360 nan 0.000 0.450 326 L N 0.229 121.532 121.223 0.134 0.000 2.141 326 L HA -0.022 4.390 4.340 0.120 0.000 0.209 326 L C 2.364 179.425 176.870 0.319 0.000 1.094 326 L CA 1.150 56.084 54.840 0.155 0.000 0.763 326 L CB -0.657 41.402 42.059 -0.000 0.000 0.908 326 L HN 0.292 nan 8.230 nan 0.000 0.437 327 G N 0.189 109.207 108.800 0.364 0.000 2.394 327 G HA2 -0.167 3.866 3.960 0.120 0.000 0.215 327 G HA3 -0.167 3.866 3.960 0.120 0.000 0.215 327 G C 1.597 176.592 174.900 0.159 0.000 1.165 327 G CA 0.360 45.635 45.100 0.291 0.000 0.784 327 G HN 0.206 nan 8.290 nan 0.000 0.535 328 I N 0.565 121.223 120.570 0.146 0.000 2.127 328 I HA -0.211 4.031 4.170 0.120 0.000 0.241 328 I C 2.704 178.872 176.117 0.086 0.000 1.075 328 I CA 1.755 63.114 61.300 0.099 0.000 1.334 328 I CB -0.272 37.784 38.000 0.093 0.000 1.040 328 I HN 0.339 nan 8.210 nan 0.000 0.405 329 E N 1.276 121.535 120.200 0.098 0.000 2.049 329 E HA -0.292 4.130 4.350 0.120 0.000 0.198 329 E C 2.244 178.894 176.600 0.085 0.000 1.007 329 E CA 1.658 58.109 56.400 0.084 0.000 0.809 329 E CB -0.091 29.660 29.700 0.085 0.000 0.749 329 E HN 0.479 nan 8.360 nan 0.000 0.450 330 A N 0.530 123.421 122.820 0.118 0.000 1.908 330 A HA -0.175 4.217 4.320 0.120 0.000 0.218 330 A C 2.426 180.035 177.584 0.042 0.000 1.181 330 A CA 1.800 53.896 52.037 0.099 0.000 0.627 330 A CB -0.728 18.345 19.000 0.122 0.000 0.818 330 A HN 0.258 nan 8.150 nan 0.000 0.445 331 V N -0.424 119.503 119.914 0.022 0.000 2.379 331 V HA -0.169 4.023 4.120 0.120 0.000 0.245 331 V C 3.021 179.124 176.094 0.015 0.000 1.044 331 V CA 1.736 64.034 62.300 -0.004 0.000 1.036 331 V CB -1.177 30.632 31.823 -0.023 0.000 0.664 331 V HN 0.617 nan 8.190 nan 0.000 0.453 332 A N -0.564 122.275 122.820 0.032 0.000 1.902 332 A HA -0.252 4.140 4.320 0.120 0.000 0.217 332 A C 2.084 179.686 177.584 0.030 0.000 1.181 332 A CA 1.643 53.701 52.037 0.035 0.000 0.623 332 A CB -0.413 18.612 19.000 0.042 0.000 0.818 332 A HN 0.633 nan 8.150 nan 0.000 0.443 333 Q N -1.472 118.347 119.800 0.032 0.000 2.444 333 Q HA 0.253 4.665 4.340 0.120 0.000 0.206 333 Q C 1.012 177.023 176.000 0.017 0.000 0.948 333 Q CA 0.298 56.117 55.803 0.026 0.000 0.946 333 Q CB 0.070 28.827 28.738 0.032 0.000 1.027 333 Q HN 0.870 nan 8.270 nan 0.000 0.513 334 G N 1.492 110.301 108.800 0.014 0.000 2.153 334 G HA2 -0.256 3.776 3.960 0.120 0.000 0.252 334 G HA3 -0.256 3.776 3.960 0.120 0.000 0.252 334 G C 0.243 175.139 174.900 -0.006 0.000 0.994 334 G CA 0.482 45.585 45.100 0.004 0.000 0.698 334 G HN 0.337 nan 8.290 nan 0.000 0.521 335 D N 0.148 120.552 120.400 0.007 0.000 2.317 335 D HA 0.428 5.140 4.640 0.120 0.000 0.211 335 D C 1.386 177.706 176.300 0.033 0.000 0.966 335 D CA 1.638 55.640 54.000 0.004 0.000 0.876 335 D CB 0.303 41.134 40.800 0.051 0.000 0.927 335 D HN 1.212 nan 8.370 nan 0.000 0.519 336 A N -0.188 122.665 122.820 0.055 0.000 2.597 336 A HA 0.350 4.742 4.320 0.120 0.000 0.292 336 A C -0.549 177.010 177.584 -0.041 0.000 1.057 336 A CA -0.648 51.465 52.037 0.127 0.000 0.674 336 A CB 0.850 19.925 19.000 0.125 0.000 1.278 336 A HN -0.191 nan 8.150 nan 0.000 0.416 337 D N -0.219 120.097 120.400 -0.140 0.000 2.380 337 D HA 0.234 4.946 4.640 0.120 0.000 0.212 337 D C 0.101 176.099 176.300 -0.503 0.000 1.021 337 D CA 0.990 54.726 54.000 -0.440 0.000 0.884 337 D CB 0.499 40.801 40.800 -0.830 0.000 1.001 337 D HN 0.406 nan 8.370 nan 0.000 0.506 338 L N 0.601 121.596 121.223 -0.380 0.000 2.393 338 L HA 0.468 4.880 4.340 0.120 0.000 0.260 338 L C -0.984 175.678 176.870 -0.347 0.000 1.002 338 L CA -0.992 53.642 54.840 -0.343 0.000 0.818 338 L CB 3.261 45.103 42.059 -0.361 0.000 1.369 338 L HN -0.360 nan 8.230 nan 0.000 0.412 339 V N 0.611 120.334 119.914 -0.319 0.000 2.407 339 V HA 0.420 4.612 4.120 0.120 0.000 0.291 339 V C -0.058 175.771 176.094 -0.442 0.000 1.018 339 V CA -0.588 61.436 62.300 -0.461 0.000 0.842 339 V CB 1.697 33.291 31.823 -0.382 0.000 0.996 339 V HN 0.847 nan 8.190 nan 0.000 0.426 340 S N 4.529 119.919 115.700 -0.517 0.000 2.508 340 S HA 0.753 5.295 4.470 0.120 0.000 0.284 340 S C -1.129 173.216 174.600 -0.424 0.000 1.192 340 S CA -0.519 57.482 58.200 -0.331 0.000 1.070 340 S CB 0.855 63.910 63.200 -0.241 0.000 1.004 340 S HN 0.476 nan 8.310 nan 0.000 0.493 341 Y N 1.395 121.735 120.300 0.067 0.000 2.364 341 Y HA 0.617 5.236 4.550 0.115 0.000 0.340 341 Y C 1.157 177.127 175.900 0.118 0.000 0.975 341 Y CA -0.407 57.750 58.100 0.095 0.000 1.089 341 Y CB 2.053 40.538 38.460 0.042 0.000 1.192 341 Y HN 0.921 nan 8.280 nan 0.000 0.454 342 G N 2.254 111.130 108.800 0.125 0.000 2.593 342 G HA2 0.026 4.058 3.960 0.120 0.000 0.212 342 G HA3 0.026 4.058 3.960 0.120 0.000 0.212 342 G C 1.200 176.042 174.900 -0.096 0.000 1.934 342 G CA -0.254 44.840 45.100 -0.009 0.000 0.861 342 G HN 0.626 nan 8.290 nan 0.000 0.629 343 R N 0.001 120.332 120.500 -0.282 0.000 2.113 343 R HA -0.062 4.350 4.340 0.120 0.000 0.244 343 R C 2.623 178.698 176.300 -0.376 0.000 1.142 343 R CA 1.380 57.122 56.100 -0.597 0.000 0.953 343 R CB -0.708 28.919 30.300 -1.121 0.000 0.860 343 R HN 0.277 nan 8.270 nan 0.000 0.438 344 L N -0.672 120.485 121.223 -0.110 0.000 2.265 344 L HA -0.151 4.261 4.340 0.120 0.000 0.215 344 L C 1.968 178.793 176.870 -0.075 0.000 1.117 344 L CA 0.625 55.474 54.840 0.015 0.000 0.782 344 L CB -0.218 41.849 42.059 0.014 0.000 0.914 344 L HN 0.128 nan 8.230 nan 0.000 0.441 345 F N -0.077 119.796 119.950 -0.129 0.000 2.512 345 F HA 0.003 4.599 4.527 0.116 0.000 0.296 345 F C 2.123 177.785 175.800 -0.230 0.000 1.110 345 F CA 0.467 58.368 58.000 -0.165 0.000 1.446 345 F CB -0.127 38.806 39.000 -0.111 0.000 1.092 345 F HN -0.071 nan 8.300 nan 0.000 0.554 346 I N -0.594 119.943 120.570 -0.056 0.000 2.179 346 I HA -0.296 3.946 4.170 0.120 0.000 0.242 346 I C 2.231 178.077 176.117 -0.452 0.000 1.088 346 I CA 1.842 63.049 61.300 -0.156 0.000 1.357 346 I CB -0.461 37.391 38.000 -0.246 0.000 1.051 346 I HN 0.110 nan 8.210 nan 0.000 0.409 347 S N -0.912 114.455 115.700 -0.554 0.000 2.535 347 S HA 0.123 4.665 4.470 0.120 0.000 0.214 347 S C 0.376 174.734 174.600 -0.402 0.000 0.980 347 S CA -0.320 57.295 58.200 -0.975 0.000 0.907 347 S CB -0.339 62.524 63.200 -0.562 0.000 0.790 347 S HN 0.349 nan 8.310 nan 0.000 0.510 348 N N 2.261 120.805 118.700 -0.260 0.000 2.746 348 N HA 0.404 5.216 4.740 0.120 0.000 0.250 348 N C -2.603 172.767 175.510 -0.233 0.000 1.146 348 N CA -1.667 51.245 53.050 -0.231 0.000 0.828 348 N CB 1.840 40.184 38.487 -0.238 0.000 1.158 348 N HN -0.003 nan 8.380 nan 0.000 0.519 349 P HA -0.174 nan 4.420 nan 0.000 0.216 349 P C 0.014 177.215 177.300 -0.165 0.000 1.153 349 P CA 1.397 64.274 63.100 -0.372 0.000 0.858 349 P CB 0.110 31.200 31.700 -1.017 0.000 0.789 350 D N -1.153 119.116 120.400 -0.218 0.000 2.722 350 D HA 0.029 4.741 4.640 0.120 0.000 0.239 350 D C 1.345 177.565 176.300 -0.132 0.000 1.249 350 D CA -0.510 53.484 54.000 -0.009 0.000 0.830 350 D CB -0.834 40.065 40.800 0.165 0.000 1.025 350 D HN -0.019 nan 8.370 nan 0.000 0.486 351 L N 0.321 121.351 121.223 -0.321 0.000 2.051 351 L HA -0.236 4.176 4.340 0.120 0.000 0.214 351 L C 1.829 178.443 176.870 -0.427 0.000 1.076 351 L CA 1.607 56.119 54.840 -0.547 0.000 0.758 351 L CB -0.408 40.946 42.059 -1.176 0.000 0.890 351 L HN 0.073 nan 8.230 nan 0.000 0.433 352 V N -0.704 119.019 119.914 -0.318 0.000 2.287 352 V HA -0.353 3.840 4.120 0.120 0.000 0.248 352 V C 2.551 178.625 176.094 -0.034 0.000 1.053 352 V CA 2.159 64.352 62.300 -0.179 0.000 1.027 352 V CB -0.719 31.008 31.823 -0.160 0.000 0.646 352 V HN 0.599 nan 8.190 nan 0.000 0.447 353 M N 0.122 119.695 119.600 -0.044 0.000 2.159 353 M HA -0.136 4.417 4.480 0.120 0.000 0.263 353 M C 2.180 178.425 176.300 -0.090 0.000 1.063 353 M CA 1.751 57.017 55.300 -0.056 0.000 1.110 353 M CB -0.664 31.930 32.600 -0.009 0.000 1.374 353 M HN 0.178 nan 8.290 nan 0.000 0.411 354 R N -0.523 119.917 120.500 -0.101 0.000 2.075 354 R HA -0.052 4.360 4.340 0.120 0.000 0.232 354 R C 2.274 178.510 176.300 -0.107 0.000 1.126 354 R CA 1.799 57.834 56.100 -0.108 0.000 0.963 354 R CB -0.675 29.545 30.300 -0.133 0.000 0.858 354 R HN 0.414 nan 8.270 nan 0.000 0.435 355 I N 1.131 121.632 120.570 -0.115 0.000 2.286 355 I HA -0.290 3.952 4.170 0.120 0.000 0.248 355 I C 2.664 178.797 176.117 0.026 0.000 1.115 355 I CA 1.254 62.520 61.300 -0.056 0.000 1.392 355 I CB -0.232 37.715 38.000 -0.088 0.000 1.065 355 I HN 0.186 nan 8.210 nan 0.000 0.418 356 K N 1.348 121.713 120.400 -0.059 0.000 2.057 356 K HA -0.133 4.259 4.320 0.120 0.000 0.206 356 K C 1.963 178.400 176.600 -0.272 0.000 1.050 356 K CA 1.329 57.350 56.287 -0.443 0.000 0.935 356 K CB 0.050 32.044 32.500 -0.843 0.000 0.715 356 K HN 0.299 nan 8.250 nan 0.000 0.439 357 L N 0.224 121.342 121.223 -0.175 0.000 2.529 357 L HA 0.068 4.480 4.340 0.120 0.000 0.223 357 L C 0.558 177.380 176.870 -0.079 0.000 1.113 357 L CA 0.142 54.909 54.840 -0.121 0.000 0.861 357 L CB -0.398 41.602 42.059 -0.097 0.000 1.012 357 L HN 0.425 nan 8.230 nan 0.000 0.461 358 N N 0.531 119.189 118.700 -0.069 0.000 2.758 358 N HA -0.163 4.649 4.740 0.120 0.000 0.248 358 N C 0.033 175.516 175.510 -0.046 0.000 1.076 358 N CA 0.099 53.120 53.050 -0.047 0.000 0.696 358 N CB -0.197 38.270 38.487 -0.032 0.000 0.979 358 N HN 0.372 nan 8.380 nan 0.000 0.550 359 A N 0.702 123.489 122.820 -0.055 0.000 2.302 359 A HA 0.634 5.026 4.320 0.120 0.000 0.285 359 A C -2.067 175.489 177.584 -0.046 0.000 1.105 359 A CA -0.939 51.071 52.037 -0.045 0.000 0.816 359 A CB 0.412 19.385 19.000 -0.045 0.000 1.067 359 A HN 0.238 nan 8.150 nan 0.000 0.489 360 P HA 0.258 nan 4.420 nan 0.000 0.267 360 P C -0.940 176.335 177.300 -0.042 0.000 1.200 360 P CA 0.260 63.340 63.100 -0.033 0.000 0.772 360 P CB 0.288 31.975 31.700 -0.022 0.000 0.855 361 L N 2.661 123.858 121.223 -0.044 0.000 2.334 361 L HA 0.396 4.808 4.340 0.120 0.000 0.275 361 L C 0.611 177.461 176.870 -0.032 0.000 1.036 361 L CA -0.987 53.821 54.840 -0.052 0.000 0.807 361 L CB 0.803 42.827 42.059 -0.059 0.000 1.231 361 L HN 0.294 nan 8.230 nan 0.000 0.438 362 N N 2.011 120.694 118.700 -0.027 0.000 2.530 362 N HA 0.141 4.953 4.740 0.120 0.000 0.273 362 N C -0.429 175.079 175.510 -0.002 0.000 1.173 362 N CA -0.416 52.636 53.050 0.004 0.000 0.967 362 N CB 1.023 39.535 38.487 0.043 0.000 1.109 362 N HN 0.517 nan 8.380 nan 0.000 0.453 363 K N 0.437 120.824 120.400 -0.021 0.000 2.180 363 K HA 0.321 4.713 4.320 0.120 0.000 0.251 363 K C -0.498 176.093 176.600 -0.014 0.000 1.014 363 K CA -0.276 55.921 56.287 -0.150 0.000 0.913 363 K CB 0.306 32.702 32.500 -0.174 0.000 1.008 363 K HN 0.416 nan 8.250 nan 0.000 0.490 364 F N -1.121 118.888 119.950 0.099 0.000 2.523 364 F HA 0.435 5.035 4.527 0.121 0.000 0.329 364 F C -0.963 174.967 175.800 0.218 0.000 1.061 364 F CA -1.362 56.740 58.000 0.170 0.000 0.967 364 F CB 0.860 39.969 39.000 0.182 0.000 1.218 364 F HN 0.471 nan 8.300 nan 0.000 0.480 365 N N 1.555 120.573 118.700 0.529 0.000 2.621 365 N HA 0.254 5.066 4.740 0.120 0.000 0.237 365 N C 0.773 176.217 175.510 -0.110 0.000 0.997 365 N CA -0.772 52.401 53.050 0.204 0.000 0.918 365 N CB 1.491 40.092 38.487 0.189 0.000 1.122 365 N HN 0.648 nan 8.380 nan 0.000 0.510 366 R N 2.385 122.610 120.500 -0.458 0.000 2.154 366 R HA -0.208 4.204 4.340 0.120 0.000 0.248 366 R C 0.983 176.915 176.300 -0.612 0.000 1.155 366 R CA 1.613 56.973 56.100 -1.233 0.000 0.979 366 R CB 0.095 30.039 30.300 -0.594 0.000 0.869 366 R HN 0.458 nan 8.270 nan 0.000 0.452 367 K N -0.960 119.313 120.400 -0.212 0.000 2.152 367 K HA -0.123 4.270 4.320 0.120 0.000 0.206 367 K C 1.553 178.170 176.600 0.028 0.000 1.048 367 K CA 1.701 57.963 56.287 -0.042 0.000 0.933 367 K CB -0.116 32.383 32.500 -0.003 0.000 0.721 367 K HN 0.075 nan 8.250 nan 0.000 0.447 368 T N 0.161 114.745 114.554 0.050 0.000 3.251 368 T HA 0.103 4.525 4.350 0.120 0.000 0.259 368 T C 0.721 175.570 174.700 0.248 0.000 0.998 368 T CA -0.328 61.856 62.100 0.139 0.000 0.905 368 T CB -0.153 68.792 68.868 0.128 0.000 1.067 368 T HN -0.035 nan 8.240 nan 0.000 0.569 369 F N 0.796 120.719 119.950 -0.044 0.000 2.146 369 F HA 0.185 4.786 4.527 0.123 0.000 0.298 369 F C 0.930 176.406 175.800 -0.540 0.000 1.096 369 F CA 0.598 58.382 58.000 -0.360 0.000 1.275 369 F CB -0.346 38.242 39.000 -0.687 0.000 1.008 369 F HN 0.390 nan 8.300 nan 0.000 0.480 370 Y N -0.763 119.741 120.300 0.341 0.000 2.682 370 Y HA 0.203 4.825 4.550 0.120 0.000 0.251 370 Y C 1.008 177.001 175.900 0.156 0.000 1.172 370 Y CA -0.920 57.328 58.100 0.246 0.000 1.186 370 Y CB -0.948 37.715 38.460 0.338 0.000 1.216 370 Y HN -0.208 nan 8.280 nan 0.000 0.540 371 T N -2.352 112.315 114.554 0.188 0.000 2.788 371 T HA 0.141 4.563 4.350 0.120 0.000 0.287 371 T C 0.815 175.524 174.700 0.016 0.000 1.007 371 T CA -0.457 61.707 62.100 0.106 0.000 1.005 371 T CB 1.133 70.045 68.868 0.073 0.000 1.012 371 T HN 0.019 nan 8.240 nan 0.000 0.530 372 Q N -0.341 119.445 119.800 -0.023 0.000 2.319 372 Q HA 0.229 4.641 4.340 0.120 0.000 0.202 372 Q C 0.291 176.202 176.000 -0.149 0.000 0.896 372 Q CA 0.038 55.773 55.803 -0.114 0.000 0.942 372 Q CB 0.111 28.757 28.738 -0.153 0.000 1.083 372 Q HN 0.689 nan 8.270 nan 0.000 0.510 373 D N 1.260 121.601 120.400 -0.099 0.000 2.425 373 D HA -0.030 4.682 4.640 0.120 0.000 0.247 373 D C -1.476 174.768 176.300 -0.093 0.000 1.147 373 D CA -1.296 52.660 54.000 -0.074 0.000 0.879 373 D CB 1.359 42.143 40.800 -0.026 0.000 1.179 373 D HN 0.043 nan 8.370 nan 0.000 0.456 374 P HA -0.104 nan 4.420 nan 0.000 0.222 374 P C 1.096 178.502 177.300 0.175 0.000 1.147 374 P CA 0.612 63.723 63.100 0.018 0.000 0.790 374 P CB 0.705 32.417 31.700 0.020 0.000 0.780 375 V N -1.342 118.645 119.914 0.121 0.000 3.029 375 V HA 0.038 4.230 4.120 0.120 0.000 0.230 375 V C 1.073 177.232 176.094 0.109 0.000 1.254 375 V CA 0.145 62.527 62.300 0.137 0.000 1.276 375 V CB -0.089 31.779 31.823 0.075 0.000 1.080 375 V HN -0.260 nan 8.190 nan 0.000 0.495 376 V N 2.812 122.756 119.914 0.050 0.000 2.539 376 V HA 0.278 4.470 4.120 0.120 0.000 0.300 376 V C 1.576 177.687 176.094 0.029 0.000 1.019 376 V CA 1.564 63.869 62.300 0.008 0.000 1.160 376 V CB -0.423 31.399 31.823 -0.002 0.000 0.901 376 V HN 0.859 nan 8.190 nan 0.000 0.481 377 G N 3.640 112.396 108.800 -0.073 0.000 2.187 377 G HA2 -0.353 3.679 3.960 0.120 0.000 0.261 377 G HA3 -0.353 3.679 3.960 0.120 0.000 0.261 377 G C 0.292 175.359 174.900 0.278 0.000 1.000 377 G CA 1.071 46.143 45.100 -0.047 0.000 0.718 377 G HN 0.893 nan 8.290 nan 0.000 0.519 378 Y N -0.108 120.234 120.300 0.070 0.000 2.886 378 Y HA 0.248 4.871 4.550 0.122 0.000 0.244 378 Y C 2.512 178.564 175.900 0.253 0.000 1.017 378 Y CA 2.029 60.206 58.100 0.128 0.000 1.389 378 Y CB 0.151 38.604 38.460 -0.011 0.000 1.477 378 Y HN 0.449 nan 8.280 nan 0.000 0.466 379 T N -2.306 112.331 114.554 0.139 0.000 3.084 379 T HA 0.146 4.568 4.350 0.120 0.000 0.270 379 T C 0.256 175.013 174.700 0.096 0.000 1.008 379 T CA 0.355 62.501 62.100 0.075 0.000 0.900 379 T CB -0.129 68.779 68.868 0.067 0.000 1.084 379 T HN 0.357 nan 8.240 nan 0.000 0.538 380 D N -0.045 120.388 120.400 0.055 0.000 2.358 380 D HA 0.064 4.776 4.640 0.120 0.000 0.224 380 D C -0.414 175.864 176.300 -0.038 0.000 1.123 380 D CA -0.620 53.383 54.000 0.005 0.000 0.833 380 D CB -0.649 40.130 40.800 -0.035 0.000 0.946 380 D HN 0.388 nan 8.370 nan 0.000 0.505 381 Y N 1.894 122.200 120.300 0.010 0.000 2.335 381 Y HA 0.305 4.928 4.550 0.121 0.000 0.331 381 Y C -1.720 174.135 175.900 -0.075 0.000 1.094 381 Y CA -2.084 56.005 58.100 -0.017 0.000 1.253 381 Y CB 0.706 39.150 38.460 -0.027 0.000 1.203 381 Y HN -0.061 nan 8.280 nan 0.000 0.508 382 P HA 0.101 nan 4.420 nan 0.000 0.274 382 P C -0.863 176.436 177.300 -0.002 0.000 1.231 382 P CA -0.097 63.059 63.100 0.093 0.000 0.790 382 P CB 0.725 32.490 31.700 0.108 0.000 0.951 383 F N 0.107 120.086 119.950 0.048 0.000 2.368 383 F HA 0.409 5.005 4.527 0.115 0.000 0.315 383 F C 1.538 177.348 175.800 0.016 0.000 1.145 383 F CA -0.299 57.717 58.000 0.026 0.000 1.095 383 F CB -0.372 38.639 39.000 0.019 0.000 1.286 383 F HN 0.179 nan 8.300 nan 0.000 0.530 384 L N 0.000 121.343 121.223 0.200 0.000 2.949 384 L HA 0.000 4.412 4.340 0.120 0.000 0.249 384 L CA 0.000 54.902 54.840 0.103 0.000 0.813 384 L CB 0.000 42.095 42.059 0.060 0.000 0.961 384 L HN 0.000 nan 8.230 nan 0.000 0.502