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 2rg2_1_A DATA FIRST_RESID 3 DATA SEQUENCE TGLALETKDG LHLFGLNMDI EYSFNQSIIF IPRNFKCVNK SNKKELTTKY DATA SEQUENCE AVLGMGTIFD DYPTFADGMN EKGLGCAGLN FPVYVSYSKE DIEGKTNIPV DATA SEQUENCE YNFLLWVLAN FSSVEEVKEA LKNANIVDIP ISENIPNTTL HWMISDITGK DATA SEQUENCE SIVVEQTKEK LNVFDNNIGV LTNSPTFDWH VANLNQYVGL RYNQVPEFKL DATA SEQUENCE GDQSLTALGQ GTGLVGLPGD FTPASRFIRV AFLRDAMIKN DKDSIDLIEF DATA SEQUENCE FHILNNVAMV RGSTRTVEEK SDLTQYTSCM CLEKGIYYYN TYENNQINAI DATA SEQUENCE DMNKENLDGN EIKTYKYNKT LSINHVN 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.645 174.700 -0.091 0.000 1.109 3 T CA 0.000 62.076 62.100 -0.039 0.000 1.349 3 T CB 0.000 68.834 68.868 -0.057 0.000 0.612 4 G N 1.452 110.204 108.800 -0.081 0.000 2.389 4 G HA2 0.758 4.702 3.960 -0.027 0.000 0.317 4 G HA3 0.758 4.702 3.960 -0.027 0.000 0.317 4 G C -1.381 173.448 174.900 -0.119 0.000 1.137 4 G CA -0.587 44.450 45.100 -0.105 0.000 0.870 4 G HN 0.675 nan 8.290 nan 0.000 0.496 5 L N 1.043 122.195 121.223 -0.117 0.000 2.482 5 L HA 0.817 5.141 4.340 -0.027 0.000 0.263 5 L C -0.412 176.591 176.870 0.222 0.000 0.957 5 L CA -0.764 54.019 54.840 -0.095 0.000 0.836 5 L CB 1.985 43.749 42.059 -0.491 0.000 1.324 5 L HN 0.830 nan 8.230 nan 0.000 0.406 6 A N 4.517 127.493 122.820 0.260 0.000 2.331 6 A HA 0.870 5.174 4.320 -0.027 0.000 0.320 6 A C -1.762 175.965 177.584 0.238 0.000 1.138 6 A CA -0.446 51.816 52.037 0.374 0.000 0.790 6 A CB 1.326 20.518 19.000 0.320 0.000 1.206 6 A HN 0.794 nan 8.150 nan 0.000 0.470 7 L N 1.010 122.397 121.223 0.274 0.000 2.482 7 L HA 0.515 4.838 4.340 -0.027 0.000 0.263 7 L C -0.520 176.412 176.870 0.103 0.000 0.957 7 L CA -0.101 54.843 54.840 0.173 0.000 0.836 7 L CB 2.167 44.357 42.059 0.217 0.000 1.324 7 L HN 0.827 nan 8.230 nan 0.000 0.406 8 E N 1.914 122.122 120.200 0.012 0.000 2.197 8 E HA 0.484 4.818 4.350 -0.027 0.000 0.281 8 E C -0.657 175.883 176.600 -0.099 0.000 0.995 8 E CA -0.490 55.824 56.400 -0.144 0.000 0.808 8 E CB 1.170 30.733 29.700 -0.228 0.000 1.093 8 E HN 0.729 nan 8.360 nan 0.000 0.394 9 T N 1.019 115.501 114.554 -0.119 0.000 2.816 9 T HA 0.118 4.452 4.350 -0.027 0.000 0.282 9 T C 1.216 175.875 174.700 -0.069 0.000 0.993 9 T CA -0.297 61.764 62.100 -0.066 0.000 0.994 9 T CB 1.144 69.981 68.868 -0.051 0.000 1.025 9 T HN 0.650 nan 8.240 nan 0.000 0.529 10 K N 0.351 120.727 120.400 -0.041 0.000 2.211 10 K HA -0.136 4.167 4.320 -0.027 0.000 0.204 10 K C 0.625 177.205 176.600 -0.034 0.000 1.047 10 K CA 1.607 57.873 56.287 -0.034 0.000 0.935 10 K CB -0.378 32.108 32.500 -0.022 0.000 0.728 10 K HN 0.741 nan 8.250 nan 0.000 0.452 11 D N -0.197 120.181 120.400 -0.038 0.000 2.491 11 D HA 0.137 4.760 4.640 -0.027 0.000 0.228 11 D C 0.789 177.064 176.300 -0.042 0.000 1.183 11 D CA 0.149 54.131 54.000 -0.030 0.000 0.827 11 D CB 0.248 41.038 40.800 -0.017 0.000 0.989 11 D HN 0.403 nan 8.370 nan 0.000 0.494 12 G N 0.547 109.300 108.800 -0.079 0.000 2.153 12 G HA2 -0.272 3.672 3.960 -0.027 0.000 0.252 12 G HA3 -0.272 3.672 3.960 -0.027 0.000 0.252 12 G C 0.015 174.808 174.900 -0.178 0.000 0.994 12 G CA 0.189 45.220 45.100 -0.116 0.000 0.698 12 G HN 0.426 nan 8.290 nan 0.000 0.521 13 L N -0.160 120.964 121.223 -0.165 0.000 2.357 13 L HA 0.576 4.899 4.340 -0.027 0.000 0.273 13 L C 0.436 177.149 176.870 -0.262 0.000 1.080 13 L CA -0.949 53.825 54.840 -0.110 0.000 0.803 13 L CB 0.961 43.007 42.059 -0.021 0.000 1.174 13 L HN 0.177 nan 8.230 nan 0.000 0.443 14 H N 2.527 121.613 119.070 0.026 0.000 2.541 14 H HA 0.492 5.032 4.556 -0.027 0.000 0.316 14 H C -0.662 174.694 175.328 0.046 0.000 1.043 14 H CA -0.365 55.706 56.048 0.038 0.000 1.232 14 H CB 1.112 30.890 29.762 0.026 0.000 1.406 14 H HN 0.313 nan 8.280 nan 0.000 0.469 15 L N 3.713 125.005 121.223 0.115 0.000 2.322 15 L HA 0.472 4.796 4.340 -0.027 0.000 0.279 15 L C -0.873 176.098 176.870 0.168 0.000 1.036 15 L CA -0.788 54.057 54.840 0.008 0.000 0.807 15 L CB 1.036 42.985 42.059 -0.183 0.000 1.226 15 L HN 0.480 nan 8.230 nan 0.000 0.433 16 F N 1.579 121.465 119.950 -0.108 0.000 2.604 16 F HA 0.794 5.305 4.527 -0.027 0.000 0.316 16 F C -0.247 175.563 175.800 0.018 0.000 1.136 16 F CA -0.249 57.784 58.000 0.055 0.000 0.989 16 F CB 1.924 40.966 39.000 0.069 0.000 1.258 16 F HN 0.522 nan 8.300 nan 0.000 0.451 17 G N 4.321 112.752 108.800 -0.615 0.000 2.428 17 G HA2 0.576 4.520 3.960 -0.027 0.000 0.305 17 G HA3 0.576 4.520 3.960 -0.027 0.000 0.305 17 G C -2.313 172.427 174.900 -0.267 0.000 1.260 17 G CA -0.257 44.570 45.100 -0.455 0.000 0.853 17 G HN 1.401 nan 8.290 nan 0.000 0.480 18 L N -2.703 118.464 121.223 -0.095 0.000 2.622 18 L HA 0.743 5.067 4.340 -0.027 0.000 0.258 18 L C -1.740 175.088 176.870 -0.070 0.000 0.996 18 L CA -1.272 53.507 54.840 -0.102 0.000 0.858 18 L CB 2.042 44.039 42.059 -0.104 0.000 1.449 18 L HN 0.341 nan 8.230 nan 0.000 0.411 19 N N 2.557 121.197 118.700 -0.101 0.000 2.430 19 N HA 0.408 5.131 4.740 -0.027 0.000 0.265 19 N C -0.689 174.728 175.510 -0.156 0.000 1.100 19 N CA -0.022 52.970 53.050 -0.096 0.000 0.961 19 N CB 1.297 39.753 38.487 -0.053 0.000 1.075 19 N HN 0.681 nan 8.380 nan 0.000 0.478 20 M N 2.764 122.171 119.600 -0.322 0.000 2.055 20 M HA 0.265 4.728 4.480 -0.027 0.000 0.347 20 M C -1.342 174.848 176.300 -0.184 0.000 1.123 20 M CA -0.398 54.690 55.300 -0.354 0.000 1.035 20 M CB 0.213 32.302 32.600 -0.852 0.000 1.484 20 M HN 0.191 nan 8.290 nan 0.000 0.428 21 D N 7.820 128.161 120.400 -0.098 0.000 2.427 21 D HA 0.581 5.204 4.640 -0.027 0.000 0.226 21 D C -0.558 175.689 176.300 -0.088 0.000 1.076 21 D CA 0.209 54.171 54.000 -0.062 0.000 0.849 21 D CB 0.527 41.311 40.800 -0.027 0.000 1.052 21 D HN 0.761 nan 8.370 nan 0.000 0.515 22 I N -1.555 118.944 120.570 -0.119 0.000 3.093 22 I HA 0.371 4.525 4.170 -0.027 0.000 0.308 22 I C 0.443 176.428 176.117 -0.220 0.000 1.303 22 I CA -0.934 60.229 61.300 -0.228 0.000 0.975 22 I CB 2.524 40.289 38.000 -0.392 0.000 1.286 22 I HN -0.076 nan 8.210 nan 0.000 0.459 23 E N 2.165 122.224 120.200 -0.235 0.000 2.463 23 E HA 0.100 4.433 4.350 -0.027 0.000 0.193 23 E C -0.936 175.711 176.600 0.078 0.000 1.041 23 E CA 0.101 56.474 56.400 -0.046 0.000 0.879 23 E CB -0.017 29.719 29.700 0.059 0.000 0.997 23 E HN 0.720 nan 8.360 nan 0.000 0.478 24 Y N -2.224 118.110 120.300 0.056 0.000 2.638 24 Y HA 0.577 5.110 4.550 -0.028 0.000 0.335 24 Y C -0.362 175.595 175.900 0.095 0.000 1.155 24 Y CA -1.583 56.556 58.100 0.064 0.000 1.046 24 Y CB 0.721 39.223 38.460 0.070 0.000 1.303 24 Y HN -0.130 nan 8.280 nan 0.000 0.460 25 S N 1.020 116.872 115.700 0.253 0.000 2.565 25 S HA 0.334 4.788 4.470 -0.027 0.000 0.276 25 S C -0.194 174.579 174.600 0.289 0.000 1.326 25 S CA -0.545 57.710 58.200 0.090 0.000 1.045 25 S CB -0.245 62.940 63.200 -0.024 0.000 0.918 25 S HN 0.800 nan 8.310 nan 0.000 0.505 26 F N 2.915 122.933 119.950 0.114 0.000 2.684 26 F HA 0.489 4.999 4.527 -0.028 0.000 0.298 26 F C 0.481 176.293 175.800 0.020 0.000 1.120 26 F CA -0.617 57.474 58.000 0.151 0.000 1.332 26 F CB -1.119 38.008 39.000 0.211 0.000 0.986 26 F HN 0.716 nan 8.300 nan 0.000 0.524 27 N N 1.828 120.426 118.700 -0.170 0.000 2.780 27 N HA -0.228 4.495 4.740 -0.027 0.000 0.248 27 N C -0.231 175.072 175.510 -0.345 0.000 1.102 27 N CA 0.977 53.904 53.050 -0.205 0.000 0.697 27 N CB -0.845 37.589 38.487 -0.088 0.000 1.028 27 N HN 0.753 nan 8.380 nan 0.000 0.554 28 Q N -0.495 118.900 119.800 -0.676 0.000 2.354 28 Q HA 0.486 4.810 4.340 -0.027 0.000 0.244 28 Q C -0.020 175.736 176.000 -0.407 0.000 0.969 28 Q CA 0.278 55.676 55.803 -0.676 0.000 0.885 28 Q CB 1.542 29.544 28.738 -1.227 0.000 1.241 28 Q HN 0.551 nan 8.270 nan 0.000 0.461 29 S N 0.500 116.041 115.700 -0.265 0.000 2.638 29 S HA 0.640 5.093 4.470 -0.027 0.000 0.274 29 S C -0.631 173.872 174.600 -0.161 0.000 1.157 29 S CA -0.940 57.169 58.200 -0.151 0.000 0.826 29 S CB 0.740 63.872 63.200 -0.113 0.000 1.139 29 S HN 0.474 nan 8.310 nan 0.000 0.474 30 I N 1.183 121.690 120.570 -0.106 0.000 2.474 30 I HA 0.450 4.603 4.170 -0.027 0.000 0.287 30 I C -0.443 175.719 176.117 0.075 0.000 1.048 30 I CA -0.098 61.133 61.300 -0.114 0.000 1.383 30 I CB 0.655 38.563 38.000 -0.155 0.000 1.412 30 I HN 0.561 nan 8.210 nan 0.000 0.531 31 I N 6.141 126.756 120.570 0.075 0.000 2.498 31 I HA 0.346 4.500 4.170 -0.027 0.000 0.290 31 I C -1.039 175.259 176.117 0.302 0.000 1.032 31 I CA -0.642 60.721 61.300 0.105 0.000 1.073 31 I CB 1.762 39.673 38.000 -0.149 0.000 1.251 31 I HN 0.353 nan 8.210 nan 0.000 0.426 32 F N 7.938 127.959 119.950 0.117 0.000 2.458 32 F HA 0.718 5.229 4.527 -0.026 0.000 0.336 32 F C -1.088 174.694 175.800 -0.031 0.000 1.114 32 F CA -0.719 57.341 58.000 0.100 0.000 0.987 32 F CB 1.015 40.121 39.000 0.176 0.000 1.130 32 F HN 0.191 nan 8.300 nan 0.000 0.458 33 I N 8.299 128.324 120.570 -0.908 0.000 2.418 33 I HA 0.374 4.527 4.170 -0.027 0.000 0.287 33 I C -2.269 173.139 176.117 -1.181 0.000 1.008 33 I CA -2.260 58.487 61.300 -0.923 0.000 1.104 33 I CB 1.803 39.540 38.000 -0.438 0.000 1.264 33 I HN 0.423 nan 8.210 nan 0.000 0.438 34 P HA 0.089 nan 4.420 nan 0.000 0.271 34 P C -0.753 176.453 177.300 -0.158 0.000 1.244 34 P CA -0.434 62.409 63.100 -0.428 0.000 0.793 34 P CB 0.437 32.100 31.700 -0.062 0.000 0.984 35 R N 0.554 121.037 120.500 -0.028 0.000 2.679 35 R HA 0.183 4.506 4.340 -0.027 0.000 0.269 35 R C -0.014 176.299 176.300 0.022 0.000 1.076 35 R CA -0.273 55.823 56.100 -0.008 0.000 1.160 35 R CB -0.747 29.560 30.300 0.011 0.000 1.054 35 R HN 0.462 nan 8.270 nan 0.000 0.507 36 N N -0.975 117.714 118.700 -0.019 0.000 2.725 36 N HA -0.259 4.465 4.740 -0.027 0.000 0.249 36 N C -1.381 174.142 175.510 0.022 0.000 1.103 36 N CA 0.672 53.708 53.050 -0.022 0.000 0.707 36 N CB -1.082 37.388 38.487 -0.029 0.000 1.043 36 N HN 0.488 nan 8.380 nan 0.000 0.553 37 F N 1.642 121.541 119.950 -0.085 0.000 2.420 37 F HA 0.352 4.867 4.527 -0.021 0.000 0.342 37 F C 0.579 176.351 175.800 -0.047 0.000 1.113 37 F CA -0.862 57.097 58.000 -0.067 0.000 1.059 37 F CB 0.957 39.901 39.000 -0.093 0.000 1.128 37 F HN -0.155 nan 8.300 nan 0.000 0.475 38 K N 6.714 126.754 120.400 -0.599 0.000 2.250 38 K HA 0.325 4.629 4.320 -0.027 0.000 0.285 38 K C -1.259 175.250 176.600 -0.150 0.000 1.097 38 K CA -0.439 55.668 56.287 -0.301 0.000 0.913 38 K CB -0.091 32.230 32.500 -0.298 0.000 1.179 38 K HN 0.689 nan 8.250 nan 0.000 0.462 39 C N 4.278 123.685 119.300 0.179 0.000 2.482 39 C HA 0.274 4.718 4.460 -0.027 0.000 0.378 39 C C 0.085 175.313 174.990 0.397 0.000 1.284 39 C CA -1.057 58.160 59.018 0.332 0.000 1.826 39 C CB -0.348 27.526 27.740 0.224 0.000 2.473 39 C HN 0.445 nan 8.230 nan 0.000 0.562 40 V N 4.746 124.893 119.914 0.387 0.000 2.357 40 V HA 0.274 4.378 4.120 -0.027 0.000 0.284 40 V C 0.075 176.323 176.094 0.255 0.000 1.018 40 V CA -0.249 62.201 62.300 0.250 0.000 0.841 40 V CB 1.289 33.182 31.823 0.116 0.000 0.991 40 V HN 0.814 nan 8.190 nan 0.000 0.437 41 N N 4.229 122.896 118.700 -0.054 0.000 2.521 41 N HA 0.207 4.931 4.740 -0.027 0.000 0.236 41 N C 0.958 176.407 175.510 -0.101 0.000 1.067 41 N CA -0.131 52.742 53.050 -0.296 0.000 0.939 41 N CB 0.894 38.987 38.487 -0.658 0.000 1.201 41 N HN 0.552 nan 8.380 nan 0.000 0.511 42 K N 0.677 121.065 120.400 -0.019 0.000 2.362 42 K HA -0.111 4.193 4.320 -0.027 0.000 0.200 42 K C 1.741 178.325 176.600 -0.027 0.000 1.046 42 K CA 1.069 57.353 56.287 -0.004 0.000 0.952 42 K CB 0.169 32.685 32.500 0.027 0.000 0.753 42 K HN 0.583 nan 8.250 nan 0.000 0.466 43 S N 1.933 117.599 115.700 -0.056 0.000 2.345 43 S HA -0.135 4.319 4.470 -0.027 0.000 0.219 43 S C 1.516 176.082 174.600 -0.056 0.000 1.031 43 S CA 1.338 59.501 58.200 -0.062 0.000 0.984 43 S CB -0.318 62.824 63.200 -0.097 0.000 0.874 43 S HN 0.416 nan 8.310 nan 0.000 0.451 44 N N 0.323 118.982 118.700 -0.067 0.000 2.187 44 N HA 0.217 4.941 4.740 -0.027 0.000 0.212 44 N C -0.080 175.406 175.510 -0.041 0.000 1.152 44 N CA -0.139 52.883 53.050 -0.047 0.000 0.872 44 N CB -0.296 38.167 38.487 -0.041 0.000 1.025 44 N HN 0.513 nan 8.380 nan 0.000 0.514 45 K N -0.653 119.721 120.400 -0.045 0.000 3.130 45 K HA -0.242 4.062 4.320 -0.027 0.000 0.282 45 K C -0.673 175.910 176.600 -0.029 0.000 1.145 45 K CA 0.898 57.167 56.287 -0.030 0.000 0.831 45 K CB -1.335 31.154 32.500 -0.019 0.000 1.226 45 K HN 0.434 nan 8.250 nan 0.000 0.478 46 K N 1.455 121.826 120.400 -0.048 0.000 2.098 46 K HA 0.225 4.528 4.320 -0.027 0.000 0.257 46 K C 0.383 176.971 176.600 -0.020 0.000 0.999 46 K CA -0.341 55.927 56.287 -0.032 0.000 0.924 46 K CB 0.837 33.316 32.500 -0.035 0.000 1.028 46 K HN 0.246 nan 8.250 nan 0.000 0.466 47 E N 1.487 121.706 120.200 0.030 0.000 2.392 47 E HA 0.582 4.916 4.350 -0.027 0.000 0.269 47 E C -1.477 175.198 176.600 0.126 0.000 0.924 47 E CA -1.055 55.398 56.400 0.089 0.000 0.784 47 E CB 1.835 31.565 29.700 0.049 0.000 1.292 47 E HN 0.370 nan 8.360 nan 0.000 0.447 48 L N 1.045 122.378 121.223 0.183 0.000 2.476 48 L HA 0.445 4.768 4.340 -0.027 0.000 0.269 48 L C -1.501 175.425 176.870 0.092 0.000 0.965 48 L CA -0.224 54.704 54.840 0.146 0.000 0.845 48 L CB 2.355 44.552 42.059 0.229 0.000 1.259 48 L HN 0.701 nan 8.230 nan 0.000 0.403 49 T N 2.011 116.575 114.554 0.016 0.000 2.749 49 T HA 0.323 4.657 4.350 -0.027 0.000 0.287 49 T C 0.108 174.773 174.700 -0.058 0.000 0.970 49 T CA -0.274 61.814 62.100 -0.021 0.000 0.980 49 T CB 0.941 69.773 68.868 -0.060 0.000 0.924 49 T HN 0.704 nan 8.240 nan 0.000 0.456 50 T N 1.068 115.603 114.554 -0.031 0.000 2.888 50 T HA 0.198 4.531 4.350 -0.027 0.000 0.301 50 T C 1.190 175.777 174.700 -0.188 0.000 1.001 50 T CA -0.578 61.462 62.100 -0.100 0.000 1.147 50 T CB 1.024 69.859 68.868 -0.055 0.000 0.931 50 T HN 0.633 nan 8.240 nan 0.000 0.541 51 K N 1.871 122.064 120.400 -0.345 0.000 2.137 51 K HA 0.038 4.341 4.320 -0.027 0.000 0.202 51 K C -0.483 175.743 176.600 -0.622 0.000 1.052 51 K CA 0.536 56.485 56.287 -0.564 0.000 0.961 51 K CB 0.180 32.157 32.500 -0.872 0.000 0.741 51 K HN 0.716 nan 8.250 nan 0.000 0.452 52 Y N -0.105 120.117 120.300 -0.130 0.000 2.485 52 Y HA 0.483 5.023 4.550 -0.016 0.000 0.345 52 Y C -0.123 175.711 175.900 -0.110 0.000 0.998 52 Y CA -1.701 56.337 58.100 -0.105 0.000 1.059 52 Y CB 1.500 39.889 38.460 -0.117 0.000 1.234 52 Y HN -0.036 nan 8.280 nan 0.000 0.461 53 A N 1.838 124.715 122.820 0.094 0.000 2.462 53 A HA 0.559 4.863 4.320 -0.027 0.000 0.243 53 A C -0.650 176.912 177.584 -0.036 0.000 1.076 53 A CA -0.198 51.825 52.037 -0.024 0.000 0.773 53 A CB -0.042 19.012 19.000 0.089 0.000 1.010 53 A HN 0.532 nan 8.150 nan 0.000 0.493 54 V N 2.609 122.427 119.914 -0.159 0.000 2.735 54 V HA 0.632 4.735 4.120 -0.027 0.000 0.310 54 V C -0.777 175.272 176.094 -0.075 0.000 1.061 54 V CA -0.548 61.652 62.300 -0.168 0.000 0.913 54 V CB 1.617 33.257 31.823 -0.305 0.000 1.005 54 V HN 0.886 nan 8.190 nan 0.000 0.428 55 L N 3.317 124.515 121.223 -0.042 0.000 2.470 55 L HA 1.009 5.332 4.340 -0.027 0.000 0.268 55 L C -0.203 176.635 176.870 -0.054 0.000 0.964 55 L CA 0.538 55.423 54.840 0.074 0.000 0.839 55 L CB 1.698 43.852 42.059 0.159 0.000 1.276 55 L HN 0.888 nan 8.230 nan 0.000 0.403 56 G N 3.409 112.195 108.800 -0.023 0.000 2.488 56 G HA2 0.451 4.395 3.960 -0.027 0.000 0.301 56 G HA3 0.451 4.395 3.960 -0.027 0.000 0.301 56 G C -1.910 172.933 174.900 -0.096 0.000 1.339 56 G CA -0.879 44.136 45.100 -0.142 0.000 0.803 56 G HN 0.631 nan 8.290 nan 0.000 0.482 57 M N 0.807 120.407 119.600 0.001 0.000 2.188 57 M HA 0.712 5.176 4.480 -0.027 0.000 0.357 57 M C 0.434 176.857 176.300 0.205 0.000 1.204 57 M CA 0.656 55.964 55.300 0.013 0.000 1.095 57 M CB 0.923 33.548 32.600 0.041 0.000 1.604 57 M HN 1.328 nan 8.290 nan 0.000 0.464 58 G N 1.275 110.080 108.800 0.009 0.000 2.500 58 G HA2 0.537 4.481 3.960 -0.027 0.000 0.299 58 G HA3 0.537 4.481 3.960 -0.027 0.000 0.299 58 G C -1.577 173.271 174.900 -0.086 0.000 1.242 58 G CA -0.295 44.800 45.100 -0.008 0.000 0.859 58 G HN 0.714 nan 8.290 nan 0.000 0.481 59 T N -0.713 113.732 114.554 -0.183 0.000 2.900 59 T HA 0.650 4.984 4.350 -0.027 0.000 0.303 59 T C -1.431 172.988 174.700 -0.469 0.000 1.142 59 T CA -0.481 61.425 62.100 -0.322 0.000 1.007 59 T CB 1.362 70.036 68.868 -0.325 0.000 1.156 59 T HN 0.493 nan 8.240 nan 0.000 0.490 60 I N 3.778 124.054 120.570 -0.489 0.000 2.362 60 I HA 0.434 4.587 4.170 -0.027 0.000 0.289 60 I C -1.061 174.805 176.117 -0.418 0.000 0.994 60 I CA -0.720 60.368 61.300 -0.354 0.000 1.158 60 I CB 1.115 38.985 38.000 -0.217 0.000 1.315 60 I HN 0.516 nan 8.210 nan 0.000 0.451 61 F N 4.501 124.477 119.950 0.042 0.000 2.361 61 F HA 0.297 4.807 4.527 -0.029 0.000 0.364 61 F C 0.386 176.230 175.800 0.073 0.000 1.117 61 F CA -0.825 57.204 58.000 0.047 0.000 1.071 61 F CB 0.554 39.574 39.000 0.034 0.000 1.188 61 F HN 0.449 nan 8.300 nan 0.000 0.464 62 D N 2.887 123.403 120.400 0.193 0.000 2.697 62 D HA -0.237 4.387 4.640 -0.027 0.000 0.238 62 D C 0.156 176.544 176.300 0.146 0.000 1.152 62 D CA 1.268 55.350 54.000 0.138 0.000 0.666 62 D CB -0.794 40.080 40.800 0.123 0.000 1.037 62 D HN 0.733 nan 8.370 nan 0.000 0.423 63 D N -2.547 117.921 120.400 0.113 0.000 2.946 63 D HA -0.282 4.342 4.640 -0.027 0.000 0.202 63 D C -0.049 176.356 176.300 0.176 0.000 1.068 63 D CA 1.007 55.075 54.000 0.113 0.000 1.011 63 D CB -1.453 39.416 40.800 0.115 0.000 1.105 63 D HN 0.630 nan 8.370 nan 0.000 0.425 64 Y N 1.358 121.711 120.300 0.089 0.000 2.341 64 Y HA 0.436 4.968 4.550 -0.030 0.000 0.340 64 Y C -2.222 173.732 175.900 0.091 0.000 0.997 64 Y CA -2.172 56.001 58.100 0.122 0.000 1.149 64 Y CB 1.288 39.843 38.460 0.158 0.000 1.171 64 Y HN -0.176 nan 8.280 nan 0.000 0.494 65 P HA 0.151 nan 4.420 nan 0.000 0.280 65 P C -0.798 176.302 177.300 -0.333 0.000 1.244 65 P CA -0.246 62.612 63.100 -0.404 0.000 0.784 65 P CB 1.731 33.197 31.700 -0.390 0.000 0.913 66 T N 2.586 117.006 114.554 -0.223 0.000 2.893 66 T HA 0.680 5.014 4.350 -0.027 0.000 0.293 66 T C -1.450 173.168 174.700 -0.135 0.000 1.027 66 T CA -0.423 61.722 62.100 0.076 0.000 0.988 66 T CB 0.280 69.395 68.868 0.412 0.000 1.043 66 T HN 0.073 nan 8.240 nan 0.000 0.461 67 F N 1.825 121.904 119.950 0.217 0.000 2.522 67 F HA 0.680 5.190 4.527 -0.029 0.000 0.324 67 F C 1.087 177.047 175.800 0.267 0.000 1.077 67 F CA -0.926 57.200 58.000 0.211 0.000 0.944 67 F CB 1.801 40.905 39.000 0.174 0.000 1.175 67 F HN 0.705 nan 8.300 nan 0.000 0.468 68 A N 0.769 123.864 122.820 0.458 0.000 1.943 68 A HA 0.170 4.474 4.320 -0.027 0.000 0.213 68 A C -0.065 177.787 177.584 0.447 0.000 1.181 68 A CA 1.046 53.309 52.037 0.377 0.000 0.653 68 A CB -0.247 18.957 19.000 0.341 0.000 0.833 68 A HN 0.739 nan 8.150 nan 0.000 0.451 69 D N -3.420 117.281 120.400 0.502 0.000 2.663 69 D HA 0.495 5.119 4.640 -0.027 0.000 0.233 69 D C -0.389 176.171 176.300 0.433 0.000 1.240 69 D CA 0.351 54.626 54.000 0.459 0.000 0.774 69 D CB 0.955 42.017 40.800 0.436 0.000 1.443 69 D HN 0.600 nan 8.370 nan 0.000 0.441 70 G N -0.505 108.499 108.800 0.340 0.000 2.441 70 G HA2 0.541 4.485 3.960 -0.027 0.000 0.294 70 G HA3 0.541 4.485 3.960 -0.027 0.000 0.294 70 G C -1.154 173.844 174.900 0.164 0.000 1.393 70 G CA -0.662 44.552 45.100 0.190 0.000 0.796 70 G HN 0.801 nan 8.290 nan 0.000 0.494 71 M N -0.531 119.116 119.600 0.078 0.000 2.664 71 M HA 0.773 5.236 4.480 -0.027 0.000 0.279 71 M C -1.183 175.103 176.300 -0.024 0.000 1.275 71 M CA -1.090 54.250 55.300 0.066 0.000 0.829 71 M CB 2.433 35.114 32.600 0.135 0.000 1.727 71 M HN 0.717 nan 8.290 nan 0.000 0.459 72 N N -0.723 117.955 118.700 -0.037 0.000 2.653 72 N HA 0.291 5.014 4.740 -0.027 0.000 0.294 72 N C -0.109 175.375 175.510 -0.044 0.000 1.305 72 N CA -0.413 52.607 53.050 -0.050 0.000 0.827 72 N CB 0.592 39.034 38.487 -0.074 0.000 1.415 72 N HN 0.886 nan 8.380 nan 0.000 0.546 73 E N -0.845 119.340 120.200 -0.026 0.000 2.333 73 E HA -0.110 4.224 4.350 -0.027 0.000 0.198 73 E C 0.374 176.915 176.600 -0.099 0.000 1.007 73 E CA 0.794 57.183 56.400 -0.018 0.000 0.845 73 E CB -0.112 29.616 29.700 0.047 0.000 0.766 73 E HN 0.343 nan 8.360 nan 0.000 0.507 74 K N 0.115 120.377 120.400 -0.230 0.000 2.426 74 K HA 0.100 4.404 4.320 -0.027 0.000 0.193 74 K C 1.178 177.670 176.600 -0.179 0.000 1.028 74 K CA 0.736 56.855 56.287 -0.279 0.000 1.047 74 K CB 0.703 32.875 32.500 -0.547 0.000 0.821 74 K HN 0.374 nan 8.250 nan 0.000 0.513 75 G N 1.600 110.325 108.800 -0.125 0.000 2.131 75 G HA2 -0.225 3.719 3.960 -0.027 0.000 0.223 75 G HA3 -0.225 3.719 3.960 -0.027 0.000 0.223 75 G C -0.398 174.444 174.900 -0.097 0.000 0.990 75 G CA -0.058 44.995 45.100 -0.078 0.000 0.671 75 G HN 0.234 nan 8.290 nan 0.000 0.521 76 L N 1.519 122.669 121.223 -0.122 0.000 2.292 76 L HA 0.796 5.120 4.340 -0.027 0.000 0.284 76 L C 0.681 177.512 176.870 -0.065 0.000 1.065 76 L CA 0.211 54.978 54.840 -0.122 0.000 0.806 76 L CB 1.191 43.168 42.059 -0.136 0.000 1.175 76 L HN 0.439 nan 8.230 nan 0.000 0.431 77 G N 3.344 112.091 108.800 -0.087 0.000 2.453 77 G HA2 0.614 4.558 3.960 -0.027 0.000 0.323 77 G HA3 0.614 4.558 3.960 -0.027 0.000 0.323 77 G C -1.769 173.144 174.900 0.023 0.000 1.198 77 G CA -0.440 44.695 45.100 0.058 0.000 0.959 77 G HN 0.818 nan 8.290 nan 0.000 0.482 78 C N 0.665 120.165 119.300 0.334 0.000 2.880 78 C HA 0.893 5.337 4.460 -0.027 0.000 0.320 78 C C -0.263 175.081 174.990 0.590 0.000 1.176 78 C CA 0.120 59.375 59.018 0.395 0.000 1.390 78 C CB 0.502 28.382 27.740 0.233 0.000 1.846 78 C HN 1.301 nan 8.230 nan 0.000 0.478 79 A N 3.206 126.411 122.820 0.643 0.000 2.422 79 A HA 0.870 5.174 4.320 -0.027 0.000 0.302 79 A C -0.269 177.604 177.584 0.482 0.000 1.041 79 A CA 0.087 52.419 52.037 0.490 0.000 0.708 79 A CB 1.297 20.462 19.000 0.274 0.000 1.257 79 A HN 1.669 nan 8.150 nan 0.000 0.414 80 G N 0.545 109.582 108.800 0.396 0.000 2.348 80 G HA2 0.583 4.527 3.960 -0.027 0.000 0.312 80 G HA3 0.583 4.527 3.960 -0.027 0.000 0.312 80 G C -1.082 173.817 174.900 -0.003 0.000 1.126 80 G CA -0.243 44.892 45.100 0.058 0.000 0.865 80 G HN 0.529 nan 8.290 nan 0.000 0.474 81 L N 1.111 122.293 121.223 -0.069 0.000 2.354 81 L HA 0.400 4.724 4.340 -0.027 0.000 0.264 81 L C 0.124 177.047 176.870 0.087 0.000 1.008 81 L CA -1.125 53.751 54.840 0.060 0.000 0.819 81 L CB 1.981 44.120 42.059 0.133 0.000 1.339 81 L HN 0.507 nan 8.230 nan 0.000 0.420 82 N N 1.051 119.788 118.700 0.061 0.000 2.407 82 N HA 0.082 4.806 4.740 -0.027 0.000 0.250 82 N C -1.057 174.471 175.510 0.031 0.000 1.236 82 N CA 0.641 53.713 53.050 0.037 0.000 0.879 82 N CB 0.250 38.753 38.487 0.028 0.000 1.088 82 N HN 0.446 nan 8.380 nan 0.000 0.450 83 F N 5.209 125.020 119.950 -0.232 0.000 2.766 83 F HA 0.431 4.941 4.527 -0.027 0.000 0.355 83 F C -2.565 173.123 175.800 -0.187 0.000 1.434 83 F CA -2.082 55.708 58.000 -0.350 0.000 1.139 83 F CB 0.714 39.400 39.000 -0.523 0.000 1.816 83 F HN 0.378 nan 8.300 nan 0.000 0.600 84 P HA 0.323 nan 4.420 nan 0.000 0.274 84 P C 0.907 177.950 177.300 -0.428 0.000 1.246 84 P CA 0.483 63.422 63.100 -0.269 0.000 0.795 84 P CB 2.412 34.020 31.700 -0.154 0.000 1.006 85 V N -0.387 119.268 119.914 -0.431 0.000 0.516 85 V HA -0.372 3.731 4.120 -0.027 0.000 0.092 85 V C 1.735 177.402 176.094 -0.711 0.000 2.243 85 V CA 2.447 64.397 62.300 -0.584 0.000 3.573 85 V CB -2.569 28.805 31.823 -0.748 0.000 0.862 85 V HN 0.546 nan 8.190 nan 0.000 0.902 86 Y N -0.249 119.691 120.300 -0.600 0.000 2.523 86 Y HA 0.495 5.028 4.550 -0.028 0.000 0.279 86 Y C 1.076 176.628 175.900 -0.580 0.000 1.139 86 Y CA 0.924 58.687 58.100 -0.563 0.000 1.296 86 Y CB 0.394 38.532 38.460 -0.535 0.000 1.045 86 Y HN 0.295 nan 8.280 nan 0.000 0.538 87 V N 0.296 119.803 119.914 -0.678 0.000 2.811 87 V HA 0.344 4.448 4.120 -0.027 0.000 0.302 87 V C 0.013 175.901 176.094 -0.344 0.000 1.063 87 V CA 0.090 62.153 62.300 -0.394 0.000 1.088 87 V CB 1.530 33.106 31.823 -0.410 0.000 0.982 87 V HN 0.141 nan 8.190 nan 0.000 0.485 88 S N 4.875 120.408 115.700 -0.278 0.000 2.720 88 S HA 0.611 5.065 4.470 -0.027 0.000 0.278 88 S C -1.500 173.016 174.600 -0.141 0.000 1.172 88 S CA -0.560 57.508 58.200 -0.220 0.000 1.019 88 S CB 0.563 63.721 63.200 -0.070 0.000 1.049 88 S HN 0.575 nan 8.310 nan 0.000 0.483 89 Y N 2.249 122.586 120.300 0.061 0.000 2.387 89 Y HA 0.523 5.057 4.550 -0.026 0.000 0.330 89 Y C 1.061 176.986 175.900 0.042 0.000 1.133 89 Y CA -1.162 56.977 58.100 0.065 0.000 1.152 89 Y CB 1.222 39.728 38.460 0.076 0.000 1.215 89 Y HN 0.689 nan 8.280 nan 0.000 0.466 90 S N 1.404 117.229 115.700 0.209 0.000 2.572 90 S HA 0.167 4.620 4.470 -0.027 0.000 0.279 90 S C 0.738 175.402 174.600 0.106 0.000 1.341 90 S CA -0.644 57.625 58.200 0.116 0.000 1.043 90 S CB 0.976 64.222 63.200 0.076 0.000 0.887 90 S HN 0.775 nan 8.310 nan 0.000 0.516 91 K N 1.217 121.661 120.400 0.073 0.000 2.155 91 K HA 0.008 4.311 4.320 -0.027 0.000 0.203 91 K C 0.682 177.306 176.600 0.041 0.000 1.052 91 K CA 1.111 57.433 56.287 0.058 0.000 0.948 91 K CB -0.021 32.504 32.500 0.042 0.000 0.728 91 K HN 0.889 nan 8.250 nan 0.000 0.448 92 E N 0.267 120.487 120.200 0.033 0.000 2.456 92 E HA 0.206 4.540 4.350 -0.027 0.000 0.276 92 E C -1.329 175.280 176.600 0.015 0.000 0.981 92 E CA -1.009 55.403 56.400 0.021 0.000 0.814 92 E CB 0.725 30.434 29.700 0.016 0.000 1.382 92 E HN -0.190 nan 8.360 nan 0.000 0.459 93 D N 0.842 121.245 120.400 0.005 0.000 2.548 93 D HA 0.074 4.697 4.640 -0.027 0.000 0.231 93 D C -0.202 176.100 176.300 0.004 0.000 1.142 93 D CA 0.682 54.681 54.000 -0.002 0.000 0.866 93 D CB 0.437 41.233 40.800 -0.006 0.000 1.190 93 D HN 0.289 nan 8.370 nan 0.000 0.469 94 I N 1.844 122.415 120.570 0.002 0.000 2.312 94 I HA 0.040 4.194 4.170 -0.027 0.000 0.290 94 I C 0.617 176.737 176.117 0.004 0.000 1.008 94 I CA -0.925 60.379 61.300 0.007 0.000 1.226 94 I CB 1.165 39.172 38.000 0.011 0.000 1.371 94 I HN 0.254 nan 8.210 nan 0.000 0.468 95 E N 5.651 125.855 120.200 0.006 0.000 2.529 95 E HA 0.119 4.453 4.350 -0.027 0.000 0.259 95 E C 1.061 177.666 176.600 0.008 0.000 0.966 95 E CA 1.150 57.554 56.400 0.007 0.000 0.937 95 E CB 0.371 30.075 29.700 0.007 0.000 0.923 95 E HN 0.819 nan 8.360 nan 0.000 0.468 96 G N 3.771 112.577 108.800 0.009 0.000 2.195 96 G HA2 -0.226 3.717 3.960 -0.027 0.000 0.246 96 G HA3 -0.226 3.717 3.960 -0.027 0.000 0.246 96 G C -0.007 174.901 174.900 0.013 0.000 0.984 96 G CA 0.371 45.478 45.100 0.012 0.000 0.633 96 G HN 0.524 nan 8.290 nan 0.000 0.525 97 K N 0.698 121.103 120.400 0.008 0.000 2.139 97 K HA 0.569 4.872 4.320 -0.027 0.000 0.243 97 K C -0.132 176.466 176.600 -0.002 0.000 0.983 97 K CA -0.403 55.886 56.287 0.004 0.000 0.890 97 K CB 1.073 33.571 32.500 -0.003 0.000 1.090 97 K HN 0.072 nan 8.250 nan 0.000 0.445 98 T N 2.538 117.089 114.554 -0.005 0.000 2.738 98 T HA 0.153 4.486 4.350 -0.027 0.000 0.294 98 T C 0.044 174.673 174.700 -0.118 0.000 0.914 98 T CA -0.330 61.752 62.100 -0.030 0.000 1.052 98 T CB -0.239 68.641 68.868 0.020 0.000 0.897 98 T HN 0.219 nan 8.240 nan 0.000 0.522 99 N N 4.039 122.670 118.700 -0.115 0.000 2.422 99 N HA 0.398 5.122 4.740 -0.027 0.000 0.266 99 N C -0.663 174.714 175.510 -0.221 0.000 1.007 99 N CA -0.336 52.632 53.050 -0.138 0.000 0.941 99 N CB 1.724 40.166 38.487 -0.075 0.000 1.115 99 N HN 0.501 nan 8.380 nan 0.000 0.492 100 I N 3.149 123.548 120.570 -0.285 0.000 2.410 100 I HA 0.307 4.460 4.170 -0.027 0.000 0.286 100 I C -2.376 173.587 176.117 -0.257 0.000 1.009 100 I CA -2.204 58.875 61.300 -0.368 0.000 1.111 100 I CB 2.188 39.838 38.000 -0.584 0.000 1.262 100 I HN 0.133 nan 8.210 nan 0.000 0.443 101 P HA 0.064 nan 4.420 nan 0.000 0.268 101 P C 1.157 178.265 177.300 -0.321 0.000 1.204 101 P CA -0.204 62.726 63.100 -0.284 0.000 0.768 101 P CB 0.858 32.339 31.700 -0.365 0.000 0.842 102 V N 3.350 123.138 119.914 -0.210 0.000 2.236 102 V HA -0.329 3.775 4.120 -0.027 0.000 0.255 102 V C 2.088 178.266 176.094 0.139 0.000 1.068 102 V CA 2.622 64.879 62.300 -0.072 0.000 1.044 102 V CB -1.941 29.741 31.823 -0.235 0.000 0.653 102 V HN 0.678 nan 8.190 nan 0.000 0.448 103 Y N 0.919 121.318 120.300 0.164 0.000 2.403 103 Y HA -0.117 4.416 4.550 -0.028 0.000 0.291 103 Y C 2.017 178.104 175.900 0.311 0.000 1.143 103 Y CA 1.714 59.960 58.100 0.243 0.000 1.257 103 Y CB -0.820 37.747 38.460 0.179 0.000 0.984 103 Y HN 0.310 nan 8.280 nan 0.000 0.550 104 N N -0.379 118.040 118.700 -0.468 0.000 2.353 104 N HA -0.044 4.679 4.740 -0.027 0.000 0.185 104 N C 1.196 176.751 175.510 0.076 0.000 1.098 104 N CA 0.137 53.090 53.050 -0.161 0.000 0.872 104 N CB -0.576 37.688 38.487 -0.372 0.000 0.970 104 N HN 0.404 nan 8.380 nan 0.000 0.467 105 F N 0.770 120.665 119.950 -0.091 0.000 2.095 105 F HA -0.153 4.359 4.527 -0.024 0.000 0.298 105 F C 1.895 177.703 175.800 0.014 0.000 1.104 105 F CA 1.064 58.960 58.000 -0.173 0.000 1.232 105 F CB -0.160 38.438 39.000 -0.671 0.000 0.987 105 F HN 0.058 nan 8.300 nan 0.000 0.475 106 L N 0.086 121.450 121.223 0.236 0.000 1.990 106 L HA -0.235 4.089 4.340 -0.027 0.000 0.213 106 L C 2.461 179.380 176.870 0.082 0.000 1.072 106 L CA 1.865 56.839 54.840 0.222 0.000 0.755 106 L CB -1.496 40.824 42.059 0.435 0.000 0.889 106 L HN 0.348 nan 8.230 nan 0.000 0.432 107 L N -1.106 120.225 121.223 0.181 0.000 2.083 107 L HA -0.223 4.101 4.340 -0.027 0.000 0.209 107 L C 2.318 179.213 176.870 0.041 0.000 1.083 107 L CA 1.727 56.634 54.840 0.111 0.000 0.752 107 L CB -0.912 41.291 42.059 0.240 0.000 0.899 107 L HN 0.446 nan 8.230 nan 0.000 0.433 108 W N -0.666 120.551 121.300 -0.138 0.000 2.358 108 W HA -0.204 4.440 4.660 -0.027 0.000 0.303 108 W C 2.190 178.598 176.519 -0.186 0.000 1.208 108 W CA 2.424 59.662 57.345 -0.179 0.000 1.274 108 W CB -0.388 28.944 29.460 -0.213 0.000 1.138 108 W HN -0.022 nan 8.180 nan 0.000 0.515 109 V N 1.326 121.108 119.914 -0.221 0.000 2.261 109 V HA -0.334 3.770 4.120 -0.027 0.000 0.246 109 V C 2.316 178.306 176.094 -0.174 0.000 1.047 109 V CA 2.220 64.361 62.300 -0.266 0.000 1.015 109 V CB -1.084 30.571 31.823 -0.279 0.000 0.642 109 V HN 0.252 nan 8.190 nan 0.000 0.446 110 L N -0.117 121.008 121.223 -0.165 0.000 2.179 110 L HA -0.016 4.308 4.340 -0.027 0.000 0.208 110 L C 2.622 179.419 176.870 -0.123 0.000 1.096 110 L CA 1.197 55.954 54.840 -0.139 0.000 0.779 110 L CB -0.720 41.221 42.059 -0.196 0.000 0.922 110 L HN 0.345 nan 8.230 nan 0.000 0.443 111 A N -0.081 122.626 122.820 -0.188 0.000 2.014 111 A HA -0.117 4.187 4.320 -0.027 0.000 0.218 111 A C 1.973 179.375 177.584 -0.303 0.000 1.163 111 A CA 1.367 53.289 52.037 -0.191 0.000 0.652 111 A CB -0.238 18.659 19.000 -0.171 0.000 0.808 111 A HN 0.415 nan 8.150 nan 0.000 0.449 112 N N -1.861 116.517 118.700 -0.537 0.000 2.407 112 N HA 0.208 4.932 4.740 -0.027 0.000 0.182 112 N C -0.850 174.129 175.510 -0.884 0.000 1.079 112 N CA 0.425 52.891 53.050 -0.973 0.000 0.882 112 N CB 0.458 37.904 38.487 -1.736 0.000 1.106 112 N HN 0.367 nan 8.380 nan 0.000 0.461 113 F N -0.093 119.829 119.950 -0.047 0.000 2.563 113 F HA 0.288 4.803 4.527 -0.020 0.000 0.316 113 F C 1.309 177.054 175.800 -0.092 0.000 1.076 113 F CA -1.081 56.889 58.000 -0.051 0.000 0.921 113 F CB 1.739 40.590 39.000 -0.249 0.000 1.209 113 F HN -0.185 nan 8.300 nan 0.000 0.462 114 S N -0.905 114.815 115.700 0.035 0.000 2.511 114 S HA 0.310 4.764 4.470 -0.027 0.000 0.214 114 S C 0.157 174.653 174.600 -0.174 0.000 0.997 114 S CA 0.431 58.460 58.200 -0.285 0.000 0.908 114 S CB -0.217 62.814 63.200 -0.281 0.000 0.803 114 S HN 0.674 nan 8.310 nan 0.000 0.504 115 S N -0.764 114.884 115.700 -0.086 0.000 2.565 115 S HA 0.537 4.991 4.470 -0.027 0.000 0.269 115 S C 0.545 175.072 174.600 -0.121 0.000 1.153 115 S CA -0.359 57.776 58.200 -0.110 0.000 0.835 115 S CB 1.040 64.183 63.200 -0.094 0.000 1.122 115 S HN -0.037 nan 8.310 nan 0.000 0.462 116 V N 1.584 121.417 119.914 -0.135 0.000 2.324 116 V HA -0.157 3.947 4.120 -0.027 0.000 0.250 116 V C 2.704 178.718 176.094 -0.133 0.000 1.060 116 V CA 2.320 64.537 62.300 -0.139 0.000 1.042 116 V CB -0.935 30.810 31.823 -0.130 0.000 0.650 116 V HN 0.899 nan 8.190 nan 0.000 0.450 117 E N -0.017 120.118 120.200 -0.108 0.000 2.085 117 E HA -0.228 4.106 4.350 -0.027 0.000 0.194 117 E C 2.264 178.796 176.600 -0.114 0.000 0.994 117 E CA 1.380 57.725 56.400 -0.091 0.000 0.801 117 E CB -0.243 29.417 29.700 -0.066 0.000 0.743 117 E HN 0.697 nan 8.360 nan 0.000 0.453 118 E N 0.168 120.297 120.200 -0.118 0.000 2.077 118 E HA -0.127 4.207 4.350 -0.027 0.000 0.193 118 E C 2.238 178.579 176.600 -0.430 0.000 0.989 118 E CA 1.029 57.342 56.400 -0.144 0.000 0.800 118 E CB 0.048 29.760 29.700 0.021 0.000 0.746 118 E HN 0.042 nan 8.360 nan 0.000 0.452 119 V N 1.562 121.166 119.914 -0.517 0.000 2.343 119 V HA -0.273 3.830 4.120 -0.027 0.000 0.247 119 V C 2.184 178.058 176.094 -0.366 0.000 1.051 119 V CA 1.744 63.626 62.300 -0.697 0.000 1.036 119 V CB -0.371 31.205 31.823 -0.411 0.000 0.654 119 V HN 0.193 nan 8.190 nan 0.000 0.451 120 K N -0.288 119.985 120.400 -0.212 0.000 2.063 120 K HA -0.262 4.042 4.320 -0.027 0.000 0.208 120 K C 2.235 178.776 176.600 -0.099 0.000 1.048 120 K CA 1.874 58.092 56.287 -0.114 0.000 0.928 120 K CB -0.180 32.270 32.500 -0.084 0.000 0.713 120 K HN 0.387 nan 8.250 nan 0.000 0.442 121 E N 0.894 121.022 120.200 -0.119 0.000 2.051 121 E HA -0.144 4.190 4.350 -0.027 0.000 0.192 121 E C 1.716 178.283 176.600 -0.055 0.000 0.991 121 E CA 1.594 57.951 56.400 -0.072 0.000 0.799 121 E CB -0.193 29.472 29.700 -0.058 0.000 0.748 121 E HN 0.287 nan 8.360 nan 0.000 0.449 122 A N 0.235 122.977 122.820 -0.130 0.000 1.972 122 A HA -0.094 4.209 4.320 -0.027 0.000 0.219 122 A C 2.206 179.853 177.584 0.105 0.000 1.169 122 A CA 1.217 53.242 52.037 -0.019 0.000 0.635 122 A CB -0.577 18.269 19.000 -0.257 0.000 0.810 122 A HN 0.350 nan 8.150 nan 0.000 0.446 123 L N -1.069 120.184 121.223 0.049 0.000 2.478 123 L HA -0.072 4.251 4.340 -0.027 0.000 0.223 123 L C 2.242 179.137 176.870 0.042 0.000 1.140 123 L CA 0.645 55.538 54.840 0.088 0.000 0.842 123 L CB -0.273 41.839 42.059 0.089 0.000 0.953 123 L HN 0.356 nan 8.230 nan 0.000 0.452 124 K N 0.312 120.725 120.400 0.021 0.000 2.103 124 K HA -0.205 4.098 4.320 -0.027 0.000 0.207 124 K C 1.155 177.766 176.600 0.019 0.000 1.048 124 K CA 1.545 57.838 56.287 0.010 0.000 0.930 124 K CB -0.127 32.376 32.500 0.005 0.000 0.716 124 K HN 0.130 nan 8.250 nan 0.000 0.444 125 N N -0.321 118.399 118.700 0.033 0.000 2.328 125 N HA 0.146 4.869 4.740 -0.027 0.000 0.247 125 N C -1.254 174.270 175.510 0.023 0.000 1.165 125 N CA -0.240 52.828 53.050 0.030 0.000 0.873 125 N CB 0.693 39.202 38.487 0.036 0.000 1.125 125 N HN 0.121 nan 8.380 nan 0.000 0.513 126 A N 0.302 123.131 122.820 0.015 0.000 2.269 126 A HA 0.679 4.983 4.320 -0.027 0.000 0.319 126 A C -0.439 177.125 177.584 -0.034 0.000 1.110 126 A CA -0.592 51.425 52.037 -0.033 0.000 0.847 126 A CB 0.647 19.608 19.000 -0.065 0.000 1.161 126 A HN 0.469 nan 8.150 nan 0.000 0.497 127 N N -0.297 118.362 118.700 -0.068 0.000 2.369 127 N HA 0.471 5.194 4.740 -0.027 0.000 0.287 127 N C -1.675 173.799 175.510 -0.059 0.000 1.067 127 N CA -0.409 52.623 53.050 -0.030 0.000 0.888 127 N CB 0.983 39.465 38.487 -0.009 0.000 1.616 127 N HN 0.487 nan 8.380 nan 0.000 0.482 128 I N 2.452 123.021 120.570 -0.001 0.000 2.342 128 I HA 0.340 4.494 4.170 -0.027 0.000 0.291 128 I C -0.174 175.954 176.117 0.019 0.000 1.010 128 I CA -0.870 60.416 61.300 -0.024 0.000 1.308 128 I CB 1.405 39.428 38.000 0.038 0.000 1.400 128 I HN 0.283 nan 8.210 nan 0.000 0.488 129 V N 6.109 125.976 119.914 -0.078 0.000 2.513 129 V HA 0.275 4.378 4.120 -0.027 0.000 0.299 129 V C -0.206 175.832 176.094 -0.093 0.000 1.035 129 V CA -0.462 61.817 62.300 -0.036 0.000 0.889 129 V CB 1.943 33.748 31.823 -0.032 0.000 0.988 129 V HN 0.699 nan 8.190 nan 0.000 0.440 130 D N 5.908 126.307 120.400 -0.003 0.000 2.801 130 D HA 0.190 4.813 4.640 -0.027 0.000 0.232 130 D C -0.300 176.021 176.300 0.035 0.000 1.128 130 D CA -0.091 53.913 54.000 0.006 0.000 1.003 130 D CB -0.452 40.438 40.800 0.150 0.000 1.110 130 D HN 0.282 nan 8.370 nan 0.000 0.477 131 I N 3.567 124.159 120.570 0.036 0.000 2.339 131 I HA 0.344 4.498 4.170 -0.027 0.000 0.290 131 I C -2.116 174.102 176.117 0.168 0.000 0.994 131 I CA -2.793 58.554 61.300 0.077 0.000 1.191 131 I CB 1.245 39.288 38.000 0.073 0.000 1.343 131 I HN 0.059 nan 8.210 nan 0.000 0.458 132 P HA 0.350 nan 4.420 nan 0.000 0.280 132 P C 1.125 178.295 177.300 -0.216 0.000 1.272 132 P CA -0.519 62.587 63.100 0.010 0.000 0.819 132 P CB 1.896 33.559 31.700 -0.061 0.000 1.122 133 I N -0.561 119.584 120.570 -0.709 0.000 2.361 133 I HA -0.118 4.035 4.170 -0.027 0.000 0.251 133 I C 0.726 176.554 176.117 -0.482 0.000 1.133 133 I CA 1.591 62.292 61.300 -0.998 0.000 1.413 133 I CB 0.184 37.480 38.000 -1.174 0.000 1.073 133 I HN 0.322 nan 8.210 nan 0.000 0.424 134 S N -1.121 114.351 115.700 -0.380 0.000 2.533 134 S HA 0.207 4.660 4.470 -0.027 0.000 0.271 134 S C 0.162 174.656 174.600 -0.177 0.000 1.143 134 S CA -0.678 57.377 58.200 -0.241 0.000 0.891 134 S CB 1.618 64.669 63.200 -0.248 0.000 1.105 134 S HN 0.160 nan 8.310 nan 0.000 0.468 135 E N 2.066 122.199 120.200 -0.113 0.000 2.409 135 E HA -0.080 4.253 4.350 -0.027 0.000 0.198 135 E C 1.294 177.850 176.600 -0.073 0.000 1.024 135 E CA 1.639 57.993 56.400 -0.077 0.000 0.861 135 E CB -0.110 29.559 29.700 -0.051 0.000 0.788 135 E HN 0.723 nan 8.360 nan 0.000 0.521 136 N N -0.864 117.783 118.700 -0.088 0.000 2.280 136 N HA 0.074 4.798 4.740 -0.027 0.000 0.192 136 N C -0.096 175.356 175.510 -0.096 0.000 1.109 136 N CA 0.022 53.026 53.050 -0.075 0.000 0.855 136 N CB 0.384 38.836 38.487 -0.060 0.000 0.974 136 N HN 0.003 nan 8.380 nan 0.000 0.482 137 I N 1.754 122.235 120.570 -0.148 0.000 2.555 137 I HA 0.358 4.512 4.170 -0.027 0.000 0.275 137 I C -2.348 173.683 176.117 -0.144 0.000 1.082 137 I CA -2.357 58.833 61.300 -0.184 0.000 1.167 137 I CB 1.036 38.810 38.000 -0.377 0.000 1.312 137 I HN -0.040 nan 8.210 nan 0.000 0.493 138 P HA 0.090 nan 4.420 nan 0.000 0.272 138 P C -0.590 176.717 177.300 0.013 0.000 1.230 138 P CA -0.295 62.793 63.100 -0.021 0.000 0.788 138 P CB 0.718 32.420 31.700 0.003 0.000 0.949 139 N N 0.188 118.923 118.700 0.057 0.000 2.415 139 N HA 0.124 4.847 4.740 -0.027 0.000 0.248 139 N C 0.597 176.186 175.510 0.132 0.000 1.271 139 N CA 0.373 53.490 53.050 0.111 0.000 0.913 139 N CB 0.203 38.753 38.487 0.105 0.000 1.129 139 N HN 0.503 nan 8.380 nan 0.000 0.444 140 T N -3.356 111.291 114.554 0.156 0.000 2.948 140 T HA 0.435 4.768 4.350 -0.027 0.000 0.285 140 T C 0.102 174.942 174.700 0.233 0.000 1.019 140 T CA -0.952 61.242 62.100 0.156 0.000 1.013 140 T CB 0.747 69.685 68.868 0.115 0.000 1.117 140 T HN 0.441 nan 8.240 nan 0.000 0.533 141 T N 1.078 115.735 114.554 0.172 0.000 2.737 141 T HA 0.589 4.923 4.350 -0.027 0.000 0.296 141 T C -0.217 174.550 174.700 0.112 0.000 0.922 141 T CA -0.739 61.456 62.100 0.159 0.000 1.079 141 T CB -0.586 68.273 68.868 -0.013 0.000 0.892 141 T HN 0.560 nan 8.240 nan 0.000 0.514 142 L N 3.622 124.919 121.223 0.124 0.000 2.371 142 L HA 0.652 4.976 4.340 -0.027 0.000 0.262 142 L C 0.145 176.737 176.870 -0.463 0.000 1.006 142 L CA -1.318 53.374 54.840 -0.246 0.000 0.818 142 L CB 2.389 44.105 42.059 -0.571 0.000 1.354 142 L HN 0.929 nan 8.230 nan 0.000 0.415 143 H N -1.553 117.061 119.070 -0.761 0.000 2.855 143 H HA 0.604 5.143 4.556 -0.027 0.000 0.363 143 H C -1.845 173.022 175.328 -0.768 0.000 1.185 143 H CA -1.100 54.444 56.048 -0.840 0.000 1.174 143 H CB 2.103 31.320 29.762 -0.908 0.000 1.857 143 H HN 0.387 nan 8.280 nan 0.000 0.565 144 W N 1.354 122.607 121.300 -0.078 0.000 2.936 144 W HA 0.392 5.037 4.660 -0.024 0.000 0.338 144 W C -0.853 175.630 176.519 -0.061 0.000 1.121 144 W CA -0.956 56.393 57.345 0.007 0.000 1.209 144 W CB 2.768 32.338 29.460 0.183 0.000 1.420 144 W HN 0.431 nan 8.180 nan 0.000 0.516 145 M N 3.105 122.867 119.600 0.270 0.000 2.383 145 M HA 0.601 5.065 4.480 -0.027 0.000 0.325 145 M C -1.503 174.926 176.300 0.215 0.000 1.092 145 M CA -0.304 55.111 55.300 0.191 0.000 0.961 145 M CB 1.594 34.340 32.600 0.244 0.000 1.672 145 M HN 0.364 nan 8.290 nan 0.000 0.438 146 I N 2.442 122.995 120.570 -0.027 0.000 2.582 146 I HA 0.560 4.713 4.170 -0.027 0.000 0.292 146 I C -0.703 175.170 176.117 -0.406 0.000 1.066 146 I CA -0.487 60.701 61.300 -0.186 0.000 1.053 146 I CB 2.378 40.357 38.000 -0.036 0.000 1.241 146 I HN 0.638 nan 8.210 nan 0.000 0.421 147 S N 3.208 118.535 115.700 -0.622 0.000 2.550 147 S HA 0.666 5.120 4.470 -0.027 0.000 0.270 147 S C -1.923 172.449 174.600 -0.380 0.000 1.145 147 S CA -0.571 57.300 58.200 -0.549 0.000 0.852 147 S CB 1.756 64.456 63.200 -0.832 0.000 1.119 147 S HN 0.820 nan 8.310 nan 0.000 0.465 148 D N 0.627 120.867 120.400 -0.266 0.000 2.798 148 D HA 0.285 4.909 4.640 -0.027 0.000 0.308 148 D C 1.152 177.290 176.300 -0.270 0.000 1.187 148 D CA -0.565 53.305 54.000 -0.217 0.000 1.033 148 D CB -0.406 40.279 40.800 -0.191 0.000 1.445 148 D HN 0.529 nan 8.370 nan 0.000 0.550 149 I N -2.122 118.297 120.570 -0.252 0.000 3.083 149 I HA -0.021 4.133 4.170 -0.027 0.000 0.273 149 I C 1.443 177.221 176.117 -0.565 0.000 1.297 149 I CA 1.351 62.441 61.300 -0.351 0.000 1.452 149 I CB -0.806 37.116 38.000 -0.129 0.000 1.078 149 I HN 0.440 nan 8.210 nan 0.000 0.484 150 T N -1.907 112.412 114.554 -0.392 0.000 3.085 150 T HA 0.246 4.580 4.350 -0.027 0.000 0.263 150 T C 1.705 176.204 174.700 -0.335 0.000 1.127 150 T CA 0.643 62.568 62.100 -0.291 0.000 1.103 150 T CB -0.200 68.572 68.868 -0.159 0.000 0.921 150 T HN 0.737 nan 8.240 nan 0.000 0.510 151 G N 1.181 109.667 108.800 -0.523 0.000 2.179 151 G HA2 -0.224 3.720 3.960 -0.027 0.000 0.260 151 G HA3 -0.224 3.720 3.960 -0.027 0.000 0.260 151 G C 0.038 174.899 174.900 -0.066 0.000 0.977 151 G CA 0.068 45.056 45.100 -0.185 0.000 0.641 151 G HN 0.593 nan 8.290 nan 0.000 0.533 152 K N 0.929 121.263 120.400 -0.111 0.000 2.218 152 K HA 0.680 4.983 4.320 -0.027 0.000 0.276 152 K C 0.040 176.579 176.600 -0.102 0.000 1.022 152 K CA -0.049 56.193 56.287 -0.076 0.000 0.946 152 K CB 1.523 33.978 32.500 -0.074 0.000 1.000 152 K HN 0.180 nan 8.250 nan 0.000 0.468 153 S N 1.855 117.511 115.700 -0.073 0.000 2.542 153 S HA 0.686 5.140 4.470 -0.027 0.000 0.293 153 S C -0.125 174.425 174.600 -0.083 0.000 1.089 153 S CA -0.898 57.238 58.200 -0.107 0.000 0.961 153 S CB 1.249 64.403 63.200 -0.077 0.000 1.062 153 S HN 0.572 nan 8.310 nan 0.000 0.483 154 I N -1.207 119.303 120.570 -0.100 0.000 2.892 154 I HA 0.877 5.031 4.170 -0.027 0.000 0.306 154 I C -1.291 174.762 176.117 -0.106 0.000 1.078 154 I CA -1.200 60.054 61.300 -0.077 0.000 1.032 154 I CB 1.823 39.801 38.000 -0.036 0.000 1.229 154 I HN 0.282 nan 8.210 nan 0.000 0.435 155 V N 4.059 123.895 119.914 -0.130 0.000 2.540 155 V HA 0.450 4.554 4.120 -0.027 0.000 0.302 155 V C -0.233 175.912 176.094 0.085 0.000 1.035 155 V CA -0.643 61.570 62.300 -0.145 0.000 0.873 155 V CB 1.891 33.371 31.823 -0.572 0.000 0.992 155 V HN 0.554 nan 8.190 nan 0.000 0.428 156 V N 4.599 124.592 119.914 0.132 0.000 2.357 156 V HA 0.510 4.613 4.120 -0.027 0.000 0.284 156 V C -0.260 175.970 176.094 0.226 0.000 1.018 156 V CA -0.473 61.947 62.300 0.200 0.000 0.841 156 V CB 1.411 33.372 31.823 0.230 0.000 0.991 156 V HN 0.946 nan 8.190 nan 0.000 0.437 157 E N 3.389 123.719 120.200 0.216 0.000 2.244 157 E HA 0.352 4.686 4.350 -0.027 0.000 0.260 157 E C -0.934 175.834 176.600 0.279 0.000 0.884 157 E CA -0.513 56.004 56.400 0.195 0.000 0.777 157 E CB 2.511 32.316 29.700 0.175 0.000 1.197 157 E HN 0.679 nan 8.360 nan 0.000 0.416 158 Q N 2.773 122.771 119.800 0.330 0.000 2.322 158 Q HA 0.216 4.539 4.340 -0.027 0.000 0.256 158 Q C -0.351 175.806 176.000 0.261 0.000 0.960 158 Q CA -0.237 55.728 55.803 0.269 0.000 0.934 158 Q CB 0.792 29.696 28.738 0.277 0.000 1.200 158 Q HN 0.633 nan 8.270 nan 0.000 0.435 159 T N -0.143 114.538 114.554 0.212 0.000 2.922 159 T HA 0.300 4.634 4.350 -0.027 0.000 0.281 159 T C 0.882 175.636 174.700 0.090 0.000 1.005 159 T CA -0.509 61.687 62.100 0.159 0.000 0.982 159 T CB 0.948 69.931 68.868 0.191 0.000 1.158 159 T HN 0.708 nan 8.240 nan 0.000 0.566 160 K N -0.148 120.287 120.400 0.058 0.000 2.283 160 K HA -0.028 4.275 4.320 -0.027 0.000 0.202 160 K C 1.949 178.579 176.600 0.050 0.000 1.048 160 K CA 1.134 57.445 56.287 0.040 0.000 0.948 160 K CB -0.055 32.456 32.500 0.019 0.000 0.742 160 K HN 0.693 nan 8.250 nan 0.000 0.458 161 E N 1.697 121.936 120.200 0.064 0.000 2.046 161 E HA -0.100 4.234 4.350 -0.027 0.000 0.190 161 E C -0.082 176.550 176.600 0.053 0.000 0.982 161 E CA 1.100 57.535 56.400 0.058 0.000 0.800 161 E CB 0.325 30.066 29.700 0.069 0.000 0.756 161 E HN 0.458 nan 8.360 nan 0.000 0.449 162 K N -1.481 118.958 120.400 0.065 0.000 2.809 162 K HA 0.203 4.507 4.320 -0.027 0.000 0.293 162 K C -1.510 175.131 176.600 0.068 0.000 1.061 162 K CA -0.826 55.493 56.287 0.053 0.000 0.837 162 K CB 0.194 32.711 32.500 0.028 0.000 1.524 162 K HN -0.043 nan 8.250 nan 0.000 0.370 163 L N 2.317 123.570 121.223 0.050 0.000 2.312 163 L HA 0.338 4.662 4.340 -0.027 0.000 0.287 163 L C -1.189 175.683 176.870 0.003 0.000 1.091 163 L CA 0.218 55.091 54.840 0.055 0.000 0.846 163 L CB -0.666 41.419 42.059 0.044 0.000 1.219 163 L HN 0.607 nan 8.230 nan 0.000 0.439 164 N N 3.181 121.877 118.700 -0.007 0.000 2.514 164 N HA 0.419 5.142 4.740 -0.027 0.000 0.277 164 N C -1.125 174.255 175.510 -0.216 0.000 1.126 164 N CA -0.448 52.480 53.050 -0.203 0.000 0.978 164 N CB 1.410 39.726 38.487 -0.284 0.000 1.106 164 N HN 0.329 nan 8.380 nan 0.000 0.461 165 V N 3.586 123.304 119.914 -0.327 0.000 2.380 165 V HA 0.356 4.460 4.120 -0.027 0.000 0.286 165 V C -0.903 175.041 176.094 -0.250 0.000 1.015 165 V CA -0.650 61.543 62.300 -0.178 0.000 0.834 165 V CB -0.108 31.673 31.823 -0.071 0.000 1.009 165 V HN 0.520 nan 8.190 nan 0.000 0.428 166 F N 1.734 121.681 119.950 -0.005 0.000 2.421 166 F HA 0.488 4.999 4.527 -0.027 0.000 0.337 166 F C 0.722 176.499 175.800 -0.037 0.000 1.105 166 F CA -0.791 57.222 58.000 0.021 0.000 1.049 166 F CB 0.968 40.014 39.000 0.077 0.000 1.139 166 F HN 0.382 nan 8.300 nan 0.000 0.479 167 D N 1.794 122.315 120.400 0.203 0.000 2.425 167 D HA -0.014 4.610 4.640 -0.027 0.000 0.247 167 D C -0.188 176.219 176.300 0.178 0.000 1.147 167 D CA 0.285 54.364 54.000 0.131 0.000 0.879 167 D CB 0.484 41.355 40.800 0.118 0.000 1.179 167 D HN 0.303 nan 8.370 nan 0.000 0.456 168 N N 2.017 120.761 118.700 0.074 0.000 2.609 168 N HA 0.106 4.830 4.740 -0.027 0.000 0.234 168 N C -0.436 175.165 175.510 0.152 0.000 1.001 168 N CA -0.324 52.798 53.050 0.120 0.000 0.926 168 N CB -0.024 38.399 38.487 -0.107 0.000 1.130 168 N HN 0.226 nan 8.380 nan 0.000 0.510 169 N N 2.883 121.705 118.700 0.204 0.000 2.322 169 N HA 0.114 4.838 4.740 -0.027 0.000 0.194 169 N C 0.875 176.445 175.510 0.100 0.000 1.126 169 N CA -0.031 53.094 53.050 0.124 0.000 0.845 169 N CB 0.622 39.173 38.487 0.106 0.000 0.976 169 N HN 0.491 nan 8.380 nan 0.000 0.475 170 I N -1.052 119.605 120.570 0.145 0.000 3.081 170 I HA 0.201 4.354 4.170 -0.027 0.000 0.274 170 I C 1.739 177.843 176.117 -0.021 0.000 1.178 170 I CA 0.738 62.069 61.300 0.052 0.000 1.460 170 I CB -1.035 37.023 38.000 0.097 0.000 1.137 170 I HN 0.186 nan 8.210 nan 0.000 0.443 171 G N 1.896 110.712 108.800 0.026 0.000 2.157 171 G HA2 -0.163 3.781 3.960 -0.027 0.000 0.239 171 G HA3 -0.163 3.781 3.960 -0.027 0.000 0.239 171 G C 0.324 175.203 174.900 -0.036 0.000 0.982 171 G CA 0.331 45.436 45.100 0.008 0.000 0.650 171 G HN 0.519 nan 8.290 nan 0.000 0.527 172 V N -2.915 116.941 119.914 -0.097 0.000 3.114 172 V HA 0.973 5.077 4.120 -0.027 0.000 0.308 172 V C -0.808 175.215 176.094 -0.118 0.000 1.168 172 V CA -1.174 60.992 62.300 -0.224 0.000 1.015 172 V CB 2.297 33.806 31.823 -0.523 0.000 1.050 172 V HN 1.203 nan 8.190 nan 0.000 0.433 173 L N 2.252 123.427 121.223 -0.081 0.000 2.506 173 L HA 0.911 5.234 4.340 -0.027 0.000 0.257 173 L C 0.283 177.212 176.870 0.100 0.000 0.964 173 L CA 0.952 55.856 54.840 0.106 0.000 0.836 173 L CB 2.291 44.346 42.059 -0.007 0.000 1.384 173 L HN 1.286 nan 8.230 nan 0.000 0.410 174 T N 0.268 114.967 114.554 0.243 0.000 1.559 174 T HA 0.614 4.948 4.350 -0.027 0.000 0.177 174 T C 0.160 175.048 174.700 0.313 0.000 0.688 174 T CA -0.043 62.173 62.100 0.194 0.000 1.094 174 T CB 0.339 69.307 68.868 0.167 0.000 3.358 174 T HN 0.592 nan 8.240 nan 0.000 0.413 175 N N -0.002 118.849 118.700 0.251 0.000 3.369 175 N HA 0.596 5.319 4.740 -0.027 0.000 0.362 175 N C -1.059 174.631 175.510 0.300 0.000 1.523 175 N CA -0.881 52.309 53.050 0.233 0.000 0.684 175 N CB 0.720 39.294 38.487 0.146 0.000 1.796 175 N HN 0.471 nan 8.380 nan 0.000 0.641 176 S N 1.440 117.279 115.700 0.231 0.000 2.573 176 S HA 0.189 4.643 4.470 -0.027 0.000 0.277 176 S C -2.143 172.507 174.600 0.083 0.000 1.346 176 S CA -0.572 57.753 58.200 0.207 0.000 1.034 176 S CB 0.289 63.556 63.200 0.112 0.000 0.879 176 S HN 0.296 nan 8.310 nan 0.000 0.528 177 P HA 0.172 nan 4.420 nan 0.000 0.302 177 P C 0.115 177.353 177.300 -0.102 0.000 1.301 177 P CA -0.540 62.199 63.100 -0.602 0.000 0.745 177 P CB -0.249 30.668 31.700 -1.305 0.000 1.331 178 T N -2.965 111.474 114.554 -0.191 0.000 2.795 178 T HA -0.020 4.314 4.350 -0.027 0.000 0.314 178 T C 0.905 175.701 174.700 0.160 0.000 1.069 178 T CA -0.073 62.142 62.100 0.191 0.000 1.071 178 T CB -0.355 68.598 68.868 0.142 0.000 0.988 178 T HN 0.204 nan 8.240 nan 0.000 0.543 179 F N 2.002 121.881 119.950 -0.118 0.000 2.134 179 F HA -0.101 4.410 4.527 -0.026 0.000 0.299 179 F C 2.268 177.861 175.800 -0.346 0.000 1.097 179 F CA 2.192 60.022 58.000 -0.284 0.000 1.264 179 F CB -0.501 38.108 39.000 -0.652 0.000 1.001 179 F HN 0.811 nan 8.300 nan 0.000 0.479 180 D N -1.167 118.930 120.400 -0.505 0.000 2.218 180 D HA -0.316 4.308 4.640 -0.027 0.000 0.204 180 D C 2.173 178.312 176.300 -0.267 0.000 0.976 180 D CA 1.252 55.051 54.000 -0.335 0.000 0.853 180 D CB -1.575 39.205 40.800 -0.034 0.000 0.939 180 D HN 0.586 nan 8.370 nan 0.000 0.481 181 W N 1.767 122.844 121.300 -0.372 0.000 2.355 181 W HA -0.172 4.471 4.660 -0.028 0.000 0.309 181 W C 2.525 178.733 176.519 -0.519 0.000 1.206 181 W CA 1.800 58.898 57.345 -0.412 0.000 1.284 181 W CB -0.249 28.920 29.460 -0.484 0.000 1.145 181 W HN -0.010 nan 8.180 nan 0.000 0.502 182 H N -0.793 118.136 119.070 -0.235 0.000 2.387 182 H HA -0.142 4.397 4.556 -0.027 0.000 0.299 182 H C 2.273 177.161 175.328 -0.734 0.000 1.090 182 H CA 1.985 57.633 56.048 -0.667 0.000 1.332 182 H CB -0.843 28.009 29.762 -1.516 0.000 1.386 182 H HN 0.116 nan 8.280 nan 0.000 0.516 183 V N 1.224 120.785 119.914 -0.589 0.000 2.343 183 V HA -0.240 3.864 4.120 -0.027 0.000 0.247 183 V C 2.828 178.749 176.094 -0.289 0.000 1.051 183 V CA 1.577 63.637 62.300 -0.399 0.000 1.036 183 V CB -0.932 30.626 31.823 -0.442 0.000 0.654 183 V HN 0.458 nan 8.190 nan 0.000 0.451 184 A N 0.230 122.824 122.820 -0.376 0.000 1.930 184 A HA -0.244 4.059 4.320 -0.027 0.000 0.217 184 A C 2.061 179.407 177.584 -0.396 0.000 1.175 184 A CA 2.039 53.863 52.037 -0.354 0.000 0.627 184 A CB -0.792 17.969 19.000 -0.399 0.000 0.815 184 A HN 0.581 nan 8.150 nan 0.000 0.443 185 N N 0.234 118.578 118.700 -0.594 0.000 2.166 185 N HA -0.101 4.623 4.740 -0.027 0.000 0.186 185 N C 1.485 176.978 175.510 -0.030 0.000 1.019 185 N CA 1.337 54.101 53.050 -0.477 0.000 0.856 185 N CB -0.488 37.554 38.487 -0.741 0.000 0.993 185 N HN 0.492 nan 8.380 nan 0.000 0.426 186 L N 0.263 121.512 121.223 0.043 0.000 2.129 186 L HA -0.222 4.102 4.340 -0.027 0.000 0.212 186 L C 1.645 178.672 176.870 0.263 0.000 1.087 186 L CA 0.963 55.965 54.840 0.270 0.000 0.757 186 L CB -0.561 41.590 42.059 0.153 0.000 0.896 186 L HN 0.269 nan 8.230 nan 0.000 0.434 187 N N -0.450 118.285 118.700 0.059 0.000 2.348 187 N HA -0.181 4.543 4.740 -0.027 0.000 0.185 187 N C 1.798 177.284 175.510 -0.041 0.000 1.019 187 N CA 0.834 53.891 53.050 0.012 0.000 0.880 187 N CB -0.190 38.260 38.487 -0.061 0.000 0.965 187 N HN 0.382 nan 8.380 nan 0.000 0.437 188 Q N -0.354 119.369 119.800 -0.127 0.000 2.291 188 Q HA -0.054 4.269 4.340 -0.027 0.000 0.206 188 Q C 0.450 176.120 176.000 -0.550 0.000 0.976 188 Q CA 0.940 56.499 55.803 -0.405 0.000 0.875 188 Q CB -0.119 28.236 28.738 -0.638 0.000 0.927 188 Q HN 0.579 nan 8.270 nan 0.000 0.450 189 Y N -0.592 119.706 120.300 -0.003 0.000 2.681 189 Y HA 0.079 4.613 4.550 -0.027 0.000 0.267 189 Y C 1.699 177.543 175.900 -0.093 0.000 1.166 189 Y CA -0.384 57.654 58.100 -0.103 0.000 1.209 189 Y CB 0.078 38.408 38.460 -0.217 0.000 1.161 189 Y HN -0.088 nan 8.280 nan 0.000 0.534 190 V N -2.789 117.166 119.914 0.068 0.000 2.867 190 V HA -0.118 3.986 4.120 -0.027 0.000 0.260 190 V C 1.911 177.996 176.094 -0.015 0.000 1.099 190 V CA 2.081 64.419 62.300 0.063 0.000 1.122 190 V CB -0.906 30.938 31.823 0.035 0.000 0.708 190 V HN 0.429 nan 8.190 nan 0.000 0.490 191 G N -0.022 108.743 108.800 -0.059 0.000 2.920 191 G HA2 0.212 4.155 3.960 -0.027 0.000 0.208 191 G HA3 0.212 4.155 3.960 -0.027 0.000 0.208 191 G C 0.592 175.427 174.900 -0.110 0.000 1.159 191 G CA -0.338 44.717 45.100 -0.075 0.000 0.784 191 G HN 0.518 nan 8.290 nan 0.000 0.535 192 L N 0.654 121.773 121.223 -0.172 0.000 2.456 192 L HA 0.348 4.671 4.340 -0.027 0.000 0.272 192 L C 0.475 177.169 176.870 -0.294 0.000 1.189 192 L CA 0.069 54.755 54.840 -0.255 0.000 0.846 192 L CB 0.674 42.451 42.059 -0.471 0.000 1.111 192 L HN 0.070 nan 8.230 nan 0.000 0.475 193 R N 1.819 122.168 120.500 -0.252 0.000 2.575 193 R HA 0.249 4.573 4.340 -0.027 0.000 0.293 193 R C -0.468 175.727 176.300 -0.176 0.000 0.983 193 R CA -0.685 55.254 56.100 -0.269 0.000 0.887 193 R CB 1.571 31.799 30.300 -0.120 0.000 1.184 193 R HN 0.392 nan 8.270 nan 0.000 0.445 194 Y N -0.365 119.947 120.300 0.020 0.000 2.475 194 Y HA 0.077 4.610 4.550 -0.027 0.000 0.289 194 Y C 0.560 176.466 175.900 0.010 0.000 1.121 194 Y CA -0.027 58.083 58.100 0.017 0.000 1.257 194 Y CB 0.013 38.492 38.460 0.032 0.000 1.026 194 Y HN 0.327 nan 8.280 nan 0.000 0.555 195 N N 1.644 120.414 118.700 0.116 0.000 2.499 195 N HA 0.057 4.781 4.740 -0.027 0.000 0.281 195 N C -0.074 175.463 175.510 0.045 0.000 1.098 195 N CA -0.360 52.734 53.050 0.074 0.000 0.979 195 N CB 0.762 39.280 38.487 0.053 0.000 1.121 195 N HN 0.121 nan 8.380 nan 0.000 0.466 196 Q N 0.881 120.706 119.800 0.041 0.000 2.304 196 Q HA 0.051 4.374 4.340 -0.027 0.000 0.301 196 Q C -1.049 174.967 176.000 0.027 0.000 1.063 196 Q CA 0.334 56.155 55.803 0.031 0.000 0.947 196 Q CB 0.426 29.179 28.738 0.026 0.000 1.201 196 Q HN 0.345 nan 8.270 nan 0.000 0.389 197 V N 8.735 128.666 119.914 0.029 0.000 2.294 197 V HA 0.232 4.336 4.120 -0.027 0.000 0.272 197 V C -1.591 174.529 176.094 0.043 0.000 1.027 197 V CA -1.044 61.279 62.300 0.039 0.000 0.823 197 V CB 1.046 32.900 31.823 0.051 0.000 1.030 197 V HN 0.920 nan 8.190 nan 0.000 0.457 198 P HA 0.013 nan 4.420 nan 0.000 0.227 198 P C 0.239 177.567 177.300 0.046 0.000 1.161 198 P CA 0.819 63.940 63.100 0.034 0.000 0.788 198 P CB 0.684 32.398 31.700 0.024 0.000 0.822 199 E N -1.942 118.297 120.200 0.064 0.000 2.437 199 E HA 0.564 4.898 4.350 -0.027 0.000 0.280 199 E C -1.862 174.835 176.600 0.161 0.000 1.044 199 E CA -1.029 55.425 56.400 0.091 0.000 0.826 199 E CB 1.174 30.905 29.700 0.053 0.000 1.358 199 E HN -0.143 nan 8.360 nan 0.000 0.459 200 F N 1.039 120.985 119.950 -0.007 0.000 2.605 200 F HA 0.386 4.897 4.527 -0.027 0.000 0.320 200 F C -1.377 174.418 175.800 -0.007 0.000 1.159 200 F CA -0.684 57.311 58.000 -0.008 0.000 0.999 200 F CB 2.068 41.063 39.000 -0.010 0.000 1.258 200 F HN 0.498 nan 8.300 nan 0.000 0.464 201 K N 6.774 127.058 120.400 -0.194 0.000 2.250 201 K HA 0.367 4.670 4.320 -0.027 0.000 0.280 201 K C -1.015 175.598 176.600 0.023 0.000 1.098 201 K CA -0.512 55.736 56.287 -0.064 0.000 0.916 201 K CB 0.551 32.975 32.500 -0.125 0.000 1.209 201 K HN 0.754 nan 8.250 nan 0.000 0.461 202 L N 6.196 127.556 121.223 0.228 0.000 2.466 202 L HA 0.219 4.543 4.340 -0.027 0.000 0.248 202 L C 0.730 177.669 176.870 0.115 0.000 1.240 202 L CA 0.739 55.736 54.840 0.263 0.000 1.180 202 L CB -0.107 42.095 42.059 0.240 0.000 1.413 202 L HN 1.020 nan 8.230 nan 0.000 0.406 203 G N 2.158 110.997 108.800 0.065 0.000 2.672 203 G HA2 -0.430 3.514 3.960 -0.027 0.000 0.332 203 G HA3 -0.430 3.514 3.960 -0.027 0.000 0.332 203 G C 0.726 175.641 174.900 0.025 0.000 1.213 203 G CA 0.590 45.709 45.100 0.031 0.000 0.980 203 G HN 0.501 nan 8.290 nan 0.000 0.548 204 D N 1.507 121.922 120.400 0.025 0.000 2.336 204 D HA 0.234 4.858 4.640 -0.027 0.000 0.229 204 D C 1.084 177.399 176.300 0.025 0.000 1.061 204 D CA 0.948 54.959 54.000 0.019 0.000 0.875 204 D CB 0.524 41.333 40.800 0.014 0.000 0.904 204 D HN 0.425 nan 8.370 nan 0.000 0.525 205 Q N 0.193 120.016 119.800 0.038 0.000 2.333 205 Q HA 0.317 4.641 4.340 -0.027 0.000 0.268 205 Q C -1.098 174.937 176.000 0.059 0.000 1.007 205 Q CA -0.447 55.381 55.803 0.042 0.000 0.810 205 Q CB 1.481 30.245 28.738 0.043 0.000 1.264 205 Q HN -0.302 nan 8.270 nan 0.000 0.452 206 S N 4.333 120.061 115.700 0.046 0.000 2.465 206 S HA 0.481 4.934 4.470 -0.027 0.000 0.279 206 S C -0.525 174.113 174.600 0.064 0.000 1.201 206 S CA -0.501 57.731 58.200 0.054 0.000 1.053 206 S CB 0.150 63.369 63.200 0.033 0.000 0.953 206 S HN 0.577 nan 8.310 nan 0.000 0.488 207 L N 2.935 124.218 121.223 0.100 0.000 2.309 207 L HA 0.600 4.924 4.340 -0.027 0.000 0.282 207 L C 0.439 177.356 176.870 0.078 0.000 1.036 207 L CA -0.511 54.380 54.840 0.086 0.000 0.806 207 L CB 1.736 43.859 42.059 0.107 0.000 1.220 207 L HN 0.480 nan 8.230 nan 0.000 0.429 208 T N 1.853 116.435 114.554 0.047 0.000 2.848 208 T HA 0.633 4.967 4.350 -0.027 0.000 0.285 208 T C -0.229 174.488 174.700 0.028 0.000 0.995 208 T CA -0.470 61.653 62.100 0.039 0.000 0.970 208 T CB 1.369 70.254 68.868 0.027 0.000 0.976 208 T HN 0.692 nan 8.240 nan 0.000 0.441 209 A N 4.821 127.659 122.820 0.029 0.000 2.548 209 A HA 0.319 4.623 4.320 -0.027 0.000 0.247 209 A C 1.340 178.932 177.584 0.013 0.000 1.067 209 A CA 0.015 52.063 52.037 0.019 0.000 0.757 209 A CB -0.261 18.752 19.000 0.022 0.000 0.996 209 A HN 0.969 nan 8.150 nan 0.000 0.504 210 L N 2.375 123.602 121.223 0.007 0.000 2.418 210 L HA 0.271 4.595 4.340 -0.027 0.000 0.218 210 L C 1.329 178.202 176.870 0.005 0.000 1.125 210 L CA 0.894 55.737 54.840 0.005 0.000 0.835 210 L CB -0.390 41.669 42.059 0.001 0.000 0.953 210 L HN 0.891 nan 8.230 nan 0.000 0.454 211 G N -2.009 106.795 108.800 0.006 0.000 2.430 211 G HA2 0.252 4.196 3.960 -0.027 0.000 0.300 211 G HA3 0.252 4.196 3.960 -0.027 0.000 0.300 211 G C -1.613 173.292 174.900 0.007 0.000 1.330 211 G CA -0.700 44.404 45.100 0.006 0.000 0.813 211 G HN -0.274 nan 8.290 nan 0.000 0.487 212 Q N -0.549 119.255 119.800 0.007 0.000 2.394 212 Q HA 0.481 4.804 4.340 -0.027 0.000 0.248 212 Q C 1.101 177.107 176.000 0.011 0.000 0.992 212 Q CA 1.171 56.980 55.803 0.010 0.000 0.888 212 Q CB 1.210 29.953 28.738 0.009 0.000 1.257 212 Q HN 2.040 nan 8.270 nan 0.000 0.462 213 G N 0.463 109.272 108.800 0.016 0.000 2.184 213 G HA2 -0.285 3.658 3.960 -0.027 0.000 0.206 213 G HA3 -0.285 3.658 3.960 -0.027 0.000 0.206 213 G C 0.784 175.691 174.900 0.010 0.000 0.995 213 G CA 0.507 45.617 45.100 0.016 0.000 0.651 213 G HN 0.628 nan 8.290 nan 0.000 0.511 214 T N -1.525 113.034 114.554 0.009 0.000 2.929 214 T HA 0.152 4.486 4.350 -0.027 0.000 0.271 214 T C 2.397 177.095 174.700 -0.003 0.000 1.085 214 T CA 1.787 63.888 62.100 0.001 0.000 1.125 214 T CB -0.325 68.547 68.868 0.007 0.000 0.874 214 T HN 1.187 nan 8.240 nan 0.000 0.494 215 G N 1.182 109.984 108.800 0.003 0.000 2.471 215 G HA2 0.084 4.028 3.960 -0.027 0.000 0.219 215 G HA3 0.084 4.028 3.960 -0.027 0.000 0.219 215 G C 1.280 176.158 174.900 -0.037 0.000 1.125 215 G CA 0.234 45.326 45.100 -0.014 0.000 0.775 215 G HN 0.564 nan 8.290 nan 0.000 0.548 216 L N 1.205 122.416 121.223 -0.021 0.000 2.667 216 L HA 0.232 4.555 4.340 -0.027 0.000 0.232 216 L C 0.336 177.182 176.870 -0.040 0.000 1.138 216 L CA -0.475 54.342 54.840 -0.039 0.000 0.921 216 L CB 0.612 42.668 42.059 -0.004 0.000 1.180 216 L HN -0.109 nan 8.230 nan 0.000 0.487 217 V N 1.233 121.128 119.914 -0.032 0.000 2.540 217 V HA 0.183 4.287 4.120 -0.027 0.000 0.297 217 V C 1.322 177.401 176.094 -0.026 0.000 1.024 217 V CA 1.436 63.718 62.300 -0.029 0.000 1.105 217 V CB 0.457 32.260 31.823 -0.033 0.000 0.938 217 V HN 0.678 nan 8.190 nan 0.000 0.482 218 G N 4.059 112.854 108.800 -0.009 0.000 2.316 218 G HA2 -0.182 3.762 3.960 -0.027 0.000 0.203 218 G HA3 -0.182 3.762 3.960 -0.027 0.000 0.203 218 G C -0.137 174.805 174.900 0.070 0.000 0.999 218 G CA -0.068 45.049 45.100 0.028 0.000 0.649 218 G HN 0.692 nan 8.290 nan 0.000 0.489 219 L N 4.253 125.470 121.223 -0.010 0.000 2.513 219 L HA 0.497 4.821 4.340 -0.027 0.000 0.272 219 L C -1.198 175.639 176.870 -0.054 0.000 1.187 219 L CA -1.317 53.474 54.840 -0.082 0.000 0.895 219 L CB 0.043 42.037 42.059 -0.109 0.000 1.147 219 L HN 0.154 nan 8.230 nan 0.000 0.483 220 P HA 0.202 nan 4.420 nan 0.000 0.276 220 P C 0.109 177.356 177.300 -0.089 0.000 1.230 220 P CA -0.320 62.758 63.100 -0.035 0.000 0.776 220 P CB 1.191 32.891 31.700 -0.000 0.000 0.888 221 G N 1.919 110.658 108.800 -0.101 0.000 3.126 221 G HA2 0.013 3.956 3.960 -0.027 0.000 0.224 221 G HA3 0.013 3.956 3.960 -0.027 0.000 0.224 221 G C 0.311 175.014 174.900 -0.330 0.000 1.142 221 G CA -0.226 44.766 45.100 -0.180 0.000 0.759 221 G HN 0.637 nan 8.290 nan 0.000 0.550 222 D N -0.340 119.911 120.400 -0.248 0.000 2.447 222 D HA 0.182 4.806 4.640 -0.027 0.000 0.265 222 D C -0.183 175.865 176.300 -0.421 0.000 1.250 222 D CA -0.590 53.242 54.000 -0.280 0.000 1.046 222 D CB 0.736 41.512 40.800 -0.040 0.000 1.095 222 D HN 0.019 nan 8.370 nan 0.000 0.555 223 F N -0.733 119.245 119.950 0.046 0.000 2.639 223 F HA 0.097 4.608 4.527 -0.027 0.000 0.302 223 F C 1.127 176.959 175.800 0.054 0.000 1.097 223 F CA -0.564 57.464 58.000 0.047 0.000 1.294 223 F CB 0.149 39.173 39.000 0.040 0.000 1.027 223 F HN 0.230 nan 8.300 nan 0.000 0.550 224 T N -2.277 112.376 114.554 0.165 0.000 2.856 224 T HA 0.090 4.424 4.350 -0.027 0.000 0.306 224 T C -1.624 173.167 174.700 0.152 0.000 1.062 224 T CA -1.386 60.798 62.100 0.141 0.000 1.083 224 T CB 1.156 70.089 68.868 0.108 0.000 0.984 224 T HN -0.152 nan 8.240 nan 0.000 0.542 225 P HA -0.082 nan 4.420 nan 0.000 0.216 225 P C 1.695 179.161 177.300 0.275 0.000 1.153 225 P CA 1.667 64.883 63.100 0.192 0.000 0.858 225 P CB -0.319 31.494 31.700 0.189 0.000 0.789 226 A N -0.825 122.185 122.820 0.317 0.000 1.902 226 A HA -0.161 4.143 4.320 -0.027 0.000 0.217 226 A C 2.370 180.155 177.584 0.335 0.000 1.181 226 A CA 2.148 54.454 52.037 0.449 0.000 0.623 226 A CB -1.507 17.744 19.000 0.418 0.000 0.818 226 A HN 0.122 nan 8.150 nan 0.000 0.443 227 S N -0.546 115.277 115.700 0.205 0.000 2.368 227 S HA -0.129 4.325 4.470 -0.027 0.000 0.224 227 S C 2.076 176.725 174.600 0.081 0.000 1.029 227 S CA 1.264 59.526 58.200 0.104 0.000 0.988 227 S CB -0.296 62.926 63.200 0.037 0.000 0.838 227 S HN 0.587 nan 8.310 nan 0.000 0.462 228 R N -0.142 120.421 120.500 0.105 0.000 2.081 228 R HA -0.062 4.262 4.340 -0.027 0.000 0.235 228 R C 2.052 178.409 176.300 0.096 0.000 1.131 228 R CA 1.407 57.554 56.100 0.078 0.000 0.960 228 R CB -0.467 29.892 30.300 0.098 0.000 0.856 228 R HN 0.382 nan 8.270 nan 0.000 0.436 229 F N 1.629 121.588 119.950 0.015 0.000 2.095 229 F HA -0.235 4.275 4.527 -0.028 0.000 0.298 229 F C 2.076 177.887 175.800 0.020 0.000 1.104 229 F CA 1.360 59.356 58.000 -0.007 0.000 1.232 229 F CB -0.116 38.858 39.000 -0.044 0.000 0.987 229 F HN -0.132 nan 8.300 nan 0.000 0.475 230 I N 0.540 121.314 120.570 0.341 0.000 2.163 230 I HA -0.291 3.863 4.170 -0.027 0.000 0.243 230 I C 2.504 178.718 176.117 0.161 0.000 1.085 230 I CA 1.502 62.929 61.300 0.212 0.000 1.347 230 I CB -1.425 36.505 38.000 -0.116 0.000 1.044 230 I HN 0.208 nan 8.210 nan 0.000 0.408 231 R N 0.252 120.779 120.500 0.045 0.000 2.080 231 R HA -0.127 4.196 4.340 -0.027 0.000 0.236 231 R C 2.351 178.659 176.300 0.012 0.000 1.137 231 R CA 1.381 57.495 56.100 0.023 0.000 0.943 231 R CB -0.633 29.648 30.300 -0.032 0.000 0.846 231 R HN 0.238 nan 8.270 nan 0.000 0.431 232 V N 1.135 121.010 119.914 -0.066 0.000 2.358 232 V HA -0.217 3.887 4.120 -0.027 0.000 0.246 232 V C 2.528 178.517 176.094 -0.175 0.000 1.047 232 V CA 1.806 64.020 62.300 -0.142 0.000 1.035 232 V CB -0.746 30.954 31.823 -0.206 0.000 0.658 232 V HN 0.393 nan 8.190 nan 0.000 0.452 233 A N -0.283 122.399 122.820 -0.230 0.000 1.883 233 A HA -0.218 4.086 4.320 -0.027 0.000 0.217 233 A C 2.026 179.444 177.584 -0.277 0.000 1.186 233 A CA 2.096 53.946 52.037 -0.311 0.000 0.624 233 A CB -0.711 18.072 19.000 -0.363 0.000 0.822 233 A HN 0.486 nan 8.150 nan 0.000 0.444 234 F N -0.371 119.562 119.950 -0.028 0.000 2.234 234 F HA 0.052 4.563 4.527 -0.027 0.000 0.296 234 F C 2.098 177.881 175.800 -0.029 0.000 1.089 234 F CA 0.888 58.927 58.000 0.066 0.000 1.343 234 F CB -0.355 38.725 39.000 0.132 0.000 1.040 234 F HN 0.071 nan 8.300 nan 0.000 0.498 235 L N -0.279 120.988 121.223 0.073 0.000 2.046 235 L HA -0.232 4.092 4.340 -0.027 0.000 0.208 235 L C 2.670 179.465 176.870 -0.126 0.000 1.077 235 L CA 1.434 56.241 54.840 -0.056 0.000 0.747 235 L CB -0.597 41.429 42.059 -0.055 0.000 0.896 235 L HN 0.072 nan 8.230 nan 0.000 0.432 236 R N 0.428 120.856 120.500 -0.121 0.000 2.073 236 R HA -0.238 4.086 4.340 -0.027 0.000 0.234 236 R C 1.998 178.224 176.300 -0.124 0.000 1.134 236 R CA 2.295 58.318 56.100 -0.128 0.000 0.952 236 R CB -0.295 29.921 30.300 -0.139 0.000 0.850 236 R HN 0.326 nan 8.270 nan 0.000 0.433 237 D N -0.243 120.085 120.400 -0.120 0.000 2.123 237 D HA -0.143 4.481 4.640 -0.027 0.000 0.196 237 D C 1.757 177.977 176.300 -0.134 0.000 0.992 237 D CA 1.718 55.671 54.000 -0.077 0.000 0.833 237 D CB -0.051 40.737 40.800 -0.020 0.000 0.954 237 D HN 0.389 nan 8.370 nan 0.000 0.455 238 A N 0.106 122.688 122.820 -0.398 0.000 1.902 238 A HA -0.149 4.155 4.320 -0.027 0.000 0.217 238 A C 2.321 179.695 177.584 -0.349 0.000 1.181 238 A CA 1.615 53.180 52.037 -0.786 0.000 0.623 238 A CB -0.761 17.432 19.000 -1.345 0.000 0.818 238 A HN 0.438 nan 8.150 nan 0.000 0.443 239 M N -0.702 118.756 119.600 -0.238 0.000 2.175 239 M HA -0.047 4.417 4.480 -0.027 0.000 0.264 239 M C 1.868 178.112 176.300 -0.092 0.000 1.063 239 M CA 1.572 56.786 55.300 -0.142 0.000 1.119 239 M CB -0.248 32.286 32.600 -0.109 0.000 1.377 239 M HN 0.433 nan 8.290 nan 0.000 0.415 240 I N 0.013 120.535 120.570 -0.080 0.000 2.252 240 I HA -0.297 3.857 4.170 -0.027 0.000 0.245 240 I C 2.228 178.329 176.117 -0.027 0.000 1.102 240 I CA 1.249 62.524 61.300 -0.042 0.000 1.385 240 I CB -0.371 37.611 38.000 -0.030 0.000 1.064 240 I HN 0.242 nan 8.210 nan 0.000 0.414 241 K N 0.521 120.906 120.400 -0.025 0.000 2.057 241 K HA -0.134 4.170 4.320 -0.027 0.000 0.207 241 K C 1.643 178.247 176.600 0.006 0.000 1.049 241 K CA 1.400 57.695 56.287 0.014 0.000 0.931 241 K CB -0.068 32.474 32.500 0.069 0.000 0.714 241 K HN 0.293 nan 8.250 nan 0.000 0.440 242 N N -0.118 118.567 118.700 -0.025 0.000 2.368 242 N HA -0.012 4.712 4.740 -0.027 0.000 0.178 242 N C -0.110 175.384 175.510 -0.026 0.000 1.076 242 N CA 0.770 53.809 53.050 -0.019 0.000 0.889 242 N CB 0.808 39.277 38.487 -0.030 0.000 1.040 242 N HN 0.118 nan 8.380 nan 0.000 0.463 243 D N -0.304 120.073 120.400 -0.037 0.000 2.712 243 D HA 0.036 4.660 4.640 -0.027 0.000 0.300 243 D C 1.070 177.353 176.300 -0.029 0.000 1.521 243 D CA -0.053 53.926 54.000 -0.035 0.000 0.790 243 D CB 1.131 41.902 40.800 -0.048 0.000 1.155 243 D HN 0.091 nan 8.370 nan 0.000 0.456 244 K N 1.082 121.467 120.400 -0.024 0.000 2.077 244 K HA -0.191 4.113 4.320 -0.027 0.000 0.213 244 K C 0.759 177.347 176.600 -0.020 0.000 1.051 244 K CA 1.517 57.792 56.287 -0.020 0.000 0.929 244 K CB 0.230 32.722 32.500 -0.013 0.000 0.715 244 K HN -0.068 nan 8.250 nan 0.000 0.451 245 D N -0.399 119.991 120.400 -0.017 0.000 2.349 245 D HA 0.001 4.625 4.640 -0.027 0.000 0.224 245 D C 0.806 177.096 176.300 -0.017 0.000 1.029 245 D CA 0.472 54.463 54.000 -0.016 0.000 0.879 245 D CB 0.537 41.330 40.800 -0.012 0.000 0.906 245 D HN 0.115 nan 8.370 nan 0.000 0.528 246 S N -0.285 115.404 115.700 -0.019 0.000 2.540 246 S HA 0.213 4.666 4.470 -0.027 0.000 0.222 246 S C 0.985 175.577 174.600 -0.014 0.000 1.008 246 S CA -0.421 57.768 58.200 -0.018 0.000 0.939 246 S CB 1.107 64.293 63.200 -0.023 0.000 0.865 246 S HN 0.172 nan 8.310 nan 0.000 0.499 247 I N 4.384 124.946 120.570 -0.014 0.000 2.587 247 I HA 0.074 4.228 4.170 -0.027 0.000 0.284 247 I C -0.044 176.073 176.117 0.001 0.000 1.134 247 I CA 0.066 61.364 61.300 -0.003 0.000 1.410 247 I CB 0.245 38.242 38.000 -0.005 0.000 1.392 247 I HN 0.260 nan 8.210 nan 0.000 0.545 248 D N 4.889 125.300 120.400 0.018 0.000 2.732 248 D HA 0.158 4.782 4.640 -0.027 0.000 0.292 248 D C 0.483 176.803 176.300 0.034 0.000 1.135 248 D CA -0.811 53.195 54.000 0.009 0.000 1.071 248 D CB 0.663 41.461 40.800 -0.004 0.000 1.457 248 D HN 0.227 nan 8.370 nan 0.000 0.547 249 L N 0.003 121.219 121.223 -0.013 0.000 2.013 249 L HA -0.078 4.246 4.340 -0.027 0.000 0.212 249 L C 1.921 178.871 176.870 0.133 0.000 1.073 249 L CA 1.666 56.490 54.840 -0.027 0.000 0.753 249 L CB -0.824 41.102 42.059 -0.222 0.000 0.890 249 L HN 0.622 nan 8.230 nan 0.000 0.432 250 I N -0.269 120.358 120.570 0.096 0.000 2.454 250 I HA -0.200 3.953 4.170 -0.027 0.000 0.254 250 I C 2.268 178.571 176.117 0.311 0.000 1.156 250 I CA 1.228 62.625 61.300 0.162 0.000 1.433 250 I CB -0.557 37.486 38.000 0.072 0.000 1.082 250 I HN 0.360 nan 8.210 nan 0.000 0.432 251 E N -0.268 120.093 120.200 0.269 0.000 2.110 251 E HA -0.280 4.054 4.350 -0.027 0.000 0.193 251 E C 2.150 178.874 176.600 0.206 0.000 0.988 251 E CA 1.214 57.762 56.400 0.246 0.000 0.804 251 E CB -0.665 29.106 29.700 0.118 0.000 0.745 251 E HN 0.556 nan 8.360 nan 0.000 0.458 252 F N 0.634 120.605 119.950 0.035 0.000 2.126 252 F HA -0.238 4.273 4.527 -0.027 0.000 0.299 252 F C 1.992 177.674 175.800 -0.196 0.000 1.096 252 F CA 1.401 59.336 58.000 -0.109 0.000 1.255 252 F CB -0.263 38.619 39.000 -0.197 0.000 0.997 252 F HN -0.096 nan 8.300 nan 0.000 0.479 253 F N -0.625 119.403 119.950 0.130 0.000 2.206 253 F HA -0.169 4.341 4.527 -0.028 0.000 0.298 253 F C 2.710 178.438 175.800 -0.119 0.000 1.090 253 F CA 1.512 59.499 58.000 -0.021 0.000 1.323 253 F CB -0.955 37.993 39.000 -0.086 0.000 1.028 253 F HN 0.040 nan 8.300 nan 0.000 0.492 254 H N -0.030 119.116 119.070 0.127 0.000 2.353 254 H HA -0.122 4.418 4.556 -0.027 0.000 0.300 254 H C 2.474 177.780 175.328 -0.036 0.000 1.090 254 H CA 1.932 58.002 56.048 0.036 0.000 1.327 254 H CB -0.536 29.238 29.762 0.020 0.000 1.383 254 H HN 0.270 nan 8.280 nan 0.000 0.508 255 I N 0.571 121.149 120.570 0.013 0.000 2.142 255 I HA -0.278 3.876 4.170 -0.027 0.000 0.240 255 I C 2.509 178.539 176.117 -0.145 0.000 1.078 255 I CA 1.067 62.305 61.300 -0.105 0.000 1.343 255 I CB -0.293 37.583 38.000 -0.207 0.000 1.046 255 I HN 0.103 nan 8.210 nan 0.000 0.405 256 L N 0.235 121.313 121.223 -0.242 0.000 2.201 256 L HA -0.175 4.149 4.340 -0.027 0.000 0.212 256 L C 2.063 178.896 176.870 -0.062 0.000 1.105 256 L CA 1.365 56.081 54.840 -0.206 0.000 0.775 256 L CB -0.788 41.078 42.059 -0.323 0.000 0.913 256 L HN 0.349 nan 8.230 nan 0.000 0.440 257 N N 0.051 118.743 118.700 -0.013 0.000 2.205 257 N HA -0.233 4.490 4.740 -0.027 0.000 0.186 257 N C 1.688 177.234 175.510 0.060 0.000 1.015 257 N CA 0.856 53.930 53.050 0.040 0.000 0.862 257 N CB -0.172 38.340 38.487 0.043 0.000 0.986 257 N HN 0.388 nan 8.380 nan 0.000 0.429 258 N N 1.402 120.124 118.700 0.037 0.000 2.289 258 N HA -0.113 4.610 4.740 -0.027 0.000 0.184 258 N C 1.255 176.798 175.510 0.054 0.000 1.016 258 N CA 1.246 54.319 53.050 0.038 0.000 0.872 258 N CB 0.309 38.798 38.487 0.004 0.000 0.973 258 N HN 0.149 nan 8.380 nan 0.000 0.433 259 V N -2.534 117.417 119.914 0.062 0.000 3.427 259 V HA 0.531 4.635 4.120 -0.027 0.000 0.305 259 V C 0.730 176.962 176.094 0.230 0.000 1.412 259 V CA -0.401 61.968 62.300 0.115 0.000 1.086 259 V CB -0.289 31.558 31.823 0.040 0.000 0.964 259 V HN 0.211 nan 8.190 nan 0.000 0.439 260 A N 1.399 124.334 122.820 0.193 0.000 2.477 260 A HA 0.620 4.924 4.320 -0.027 0.000 0.246 260 A C 0.217 177.911 177.584 0.183 0.000 1.078 260 A CA -0.139 51.999 52.037 0.170 0.000 0.770 260 A CB 0.042 19.118 19.000 0.126 0.000 1.011 260 A HN 0.555 nan 8.150 nan 0.000 0.494 261 M N 2.044 121.658 119.600 0.024 0.000 2.242 261 M HA 0.306 4.770 4.480 -0.027 0.000 0.344 261 M C -0.559 175.679 176.300 -0.103 0.000 1.140 261 M CA 0.046 55.172 55.300 -0.289 0.000 1.160 261 M CB 1.075 33.509 32.600 -0.277 0.000 1.491 261 M HN 0.396 nan 8.290 nan 0.000 0.459 262 V N 2.845 122.617 119.914 -0.237 0.000 2.555 262 V HA 0.392 4.495 4.120 -0.027 0.000 0.302 262 V C 0.140 176.211 176.094 -0.038 0.000 1.038 262 V CA -0.969 61.344 62.300 0.022 0.000 0.887 262 V CB 1.627 33.468 31.823 0.029 0.000 0.991 262 V HN 0.784 nan 8.190 nan 0.000 0.434 263 R N 2.370 122.903 120.500 0.055 0.000 2.504 263 R HA 0.324 4.648 4.340 -0.027 0.000 0.291 263 R C 1.243 177.529 176.300 -0.023 0.000 0.974 263 R CA 1.481 57.547 56.100 -0.057 0.000 1.077 263 R CB -0.114 30.167 30.300 -0.032 0.000 0.926 263 R HN 1.178 nan 8.270 nan 0.000 0.407 264 G N 1.738 110.507 108.800 -0.051 0.000 2.307 264 G HA2 -0.308 3.635 3.960 -0.027 0.000 0.210 264 G HA3 -0.308 3.635 3.960 -0.027 0.000 0.210 264 G C 0.532 175.417 174.900 -0.026 0.000 1.005 264 G CA 0.265 45.351 45.100 -0.023 0.000 0.634 264 G HN 0.682 nan 8.290 nan 0.000 0.496 265 S N -0.740 114.927 115.700 -0.054 0.000 2.523 265 S HA 0.418 4.872 4.470 -0.027 0.000 0.217 265 S C 0.621 175.191 174.600 -0.051 0.000 0.996 265 S CA 1.065 59.246 58.200 -0.032 0.000 0.921 265 S CB 0.750 63.951 63.200 0.002 0.000 0.829 265 S HN 0.513 nan 8.310 nan 0.000 0.495 266 T N 3.922 118.409 114.554 -0.112 0.000 3.250 266 T HA 0.409 4.742 4.350 -0.027 0.000 0.391 266 T C -0.657 174.010 174.700 -0.054 0.000 1.502 266 T CA -0.596 61.450 62.100 -0.089 0.000 1.320 266 T CB 0.380 69.138 68.868 -0.184 0.000 1.102 266 T HN 0.124 nan 8.240 nan 0.000 0.610 267 R N 2.388 122.877 120.500 -0.019 0.000 2.312 267 R HA 0.457 4.780 4.340 -0.027 0.000 0.311 267 R C 0.891 177.192 176.300 0.002 0.000 1.004 267 R CA -0.499 55.594 56.100 -0.010 0.000 0.902 267 R CB 1.020 31.319 30.300 -0.002 0.000 1.073 267 R HN 0.628 nan 8.270 nan 0.000 0.457 268 T N -2.336 112.222 114.554 0.006 0.000 2.788 268 T HA 0.060 4.394 4.350 -0.027 0.000 0.287 268 T C 1.699 176.407 174.700 0.014 0.000 1.007 268 T CA -0.502 61.608 62.100 0.015 0.000 1.005 268 T CB 0.789 69.674 68.868 0.028 0.000 1.012 268 T HN 0.375 nan 8.240 nan 0.000 0.530 269 V N -1.383 118.540 119.914 0.014 0.000 2.867 269 V HA 0.010 4.113 4.120 -0.027 0.000 0.260 269 V C 1.603 177.703 176.094 0.010 0.000 1.099 269 V CA 1.364 63.670 62.300 0.010 0.000 1.122 269 V CB -1.306 30.520 31.823 0.006 0.000 0.708 269 V HN 0.847 nan 8.190 nan 0.000 0.490 270 E N 0.306 120.514 120.200 0.015 0.000 2.465 270 E HA 0.190 4.524 4.350 -0.027 0.000 0.191 270 E C 0.466 177.074 176.600 0.014 0.000 1.053 270 E CA 0.228 56.636 56.400 0.014 0.000 0.869 270 E CB -0.305 29.406 29.700 0.018 0.000 0.977 270 E HN 0.786 nan 8.360 nan 0.000 0.483 271 E N 0.174 120.382 120.200 0.013 0.000 2.416 271 E HA -0.245 4.088 4.350 -0.027 0.000 0.249 271 E C -0.590 176.016 176.600 0.010 0.000 1.124 271 E CA 0.478 56.884 56.400 0.010 0.000 0.732 271 E CB -1.257 28.448 29.700 0.008 0.000 1.286 271 E HN 0.230 nan 8.360 nan 0.000 0.394 272 K N 0.317 120.726 120.400 0.015 0.000 2.156 272 K HA 0.478 4.782 4.320 -0.027 0.000 0.250 272 K C -0.204 176.393 176.600 -0.006 0.000 0.955 272 K CA -0.673 55.623 56.287 0.014 0.000 0.855 272 K CB 1.671 34.196 32.500 0.042 0.000 1.101 272 K HN -0.118 nan 8.250 nan 0.000 0.434 273 S N 1.667 117.351 115.700 -0.028 0.000 2.465 273 S HA 0.041 4.494 4.470 -0.027 0.000 0.279 273 S C -0.531 174.018 174.600 -0.085 0.000 1.201 273 S CA -0.483 57.678 58.200 -0.065 0.000 1.053 273 S CB 0.547 63.692 63.200 -0.091 0.000 0.953 273 S HN 0.430 nan 8.310 nan 0.000 0.488 274 D N 2.937 123.283 120.400 -0.090 0.000 2.348 274 D HA 0.371 4.994 4.640 -0.027 0.000 0.253 274 D C -0.547 175.658 176.300 -0.157 0.000 1.161 274 D CA 0.051 53.989 54.000 -0.103 0.000 0.876 274 D CB 0.356 41.109 40.800 -0.078 0.000 1.160 274 D HN 0.353 nan 8.370 nan 0.000 0.459 275 L N 1.791 122.915 121.223 -0.166 0.000 2.333 275 L HA 0.396 4.720 4.340 -0.027 0.000 0.263 275 L C 0.412 177.245 176.870 -0.062 0.000 1.014 275 L CA -1.062 53.659 54.840 -0.198 0.000 0.820 275 L CB 2.047 43.843 42.059 -0.439 0.000 1.352 275 L HN 0.139 nan 8.230 nan 0.000 0.421 276 T N 1.397 115.992 114.554 0.069 0.000 2.848 276 T HA 0.051 4.385 4.350 -0.027 0.000 0.283 276 T C 0.964 175.802 174.700 0.230 0.000 0.919 276 T CA -0.271 61.904 62.100 0.126 0.000 1.071 276 T CB 0.494 69.456 68.868 0.155 0.000 0.912 276 T HN 0.458 nan 8.240 nan 0.000 0.570 277 Q N 2.131 122.024 119.800 0.155 0.000 2.123 277 Q HA 0.015 4.338 4.340 -0.027 0.000 0.199 277 Q C 0.332 176.639 176.000 0.512 0.000 0.966 277 Q CA 1.283 57.267 55.803 0.301 0.000 0.845 277 Q CB 0.088 28.985 28.738 0.265 0.000 0.907 277 Q HN 0.928 nan 8.270 nan 0.000 0.439 278 Y N -3.499 117.005 120.300 0.340 0.000 2.638 278 Y HA 0.627 5.161 4.550 -0.027 0.000 0.335 278 Y C -1.105 174.975 175.900 0.299 0.000 1.155 278 Y CA -1.251 57.069 58.100 0.366 0.000 1.046 278 Y CB 1.066 39.828 38.460 0.505 0.000 1.303 278 Y HN -0.344 nan 8.280 nan 0.000 0.460 279 T N 2.474 117.336 114.554 0.513 0.000 2.847 279 T HA 0.525 4.859 4.350 -0.027 0.000 0.291 279 T C -0.837 174.142 174.700 0.465 0.000 0.998 279 T CA -0.817 61.489 62.100 0.343 0.000 0.967 279 T CB 0.884 69.919 68.868 0.278 0.000 0.954 279 T HN 0.860 nan 8.240 nan 0.000 0.441 280 S N 1.211 117.106 115.700 0.326 0.000 2.608 280 S HA 0.723 5.176 4.470 -0.027 0.000 0.291 280 S C -0.317 174.202 174.600 -0.136 0.000 1.146 280 S CA -0.851 57.420 58.200 0.120 0.000 1.043 280 S CB 1.429 64.666 63.200 0.061 0.000 1.037 280 S HN 0.833 nan 8.310 nan 0.000 0.520 281 C N 4.735 123.852 119.300 -0.304 0.000 2.571 281 C HA 0.562 5.006 4.460 -0.027 0.000 0.343 281 C C -0.734 174.068 174.990 -0.314 0.000 1.082 281 C CA -0.552 58.099 59.018 -0.612 0.000 1.339 281 C CB -0.470 26.778 27.740 -0.820 0.000 1.893 281 C HN 1.001 nan 8.230 nan 0.000 0.445 282 M N 5.093 124.527 119.600 -0.277 0.000 2.108 282 M HA 0.278 4.742 4.480 -0.027 0.000 0.354 282 M C 0.098 176.409 176.300 0.017 0.000 1.229 282 M CA -0.008 55.256 55.300 -0.060 0.000 1.081 282 M CB 1.038 33.683 32.600 0.075 0.000 1.606 282 M HN 0.692 nan 8.290 nan 0.000 0.467 283 C N 6.312 125.664 119.300 0.086 0.000 2.227 283 C HA 0.295 4.738 4.460 -0.027 0.000 0.333 283 C C 1.565 176.604 174.990 0.083 0.000 1.145 283 C CA -0.535 58.547 59.018 0.107 0.000 1.643 283 C CB -1.363 26.499 27.740 0.203 0.000 2.185 283 C HN 1.052 nan 8.230 nan 0.000 0.497 284 L N 3.282 124.562 121.223 0.095 0.000 2.046 284 L HA -0.090 4.233 4.340 -0.027 0.000 0.208 284 L C 2.433 179.331 176.870 0.047 0.000 1.077 284 L CA 1.628 56.512 54.840 0.074 0.000 0.747 284 L CB -0.369 41.734 42.059 0.074 0.000 0.896 284 L HN 0.622 nan 8.230 nan 0.000 0.432 285 E N 0.309 120.548 120.200 0.064 0.000 2.153 285 E HA -0.184 4.149 4.350 -0.027 0.000 0.194 285 E C 1.949 178.566 176.600 0.028 0.000 0.988 285 E CA 1.147 57.574 56.400 0.045 0.000 0.811 285 E CB 0.025 29.763 29.700 0.065 0.000 0.746 285 E HN 0.351 nan 8.360 nan 0.000 0.466 286 K N -1.267 119.154 120.400 0.034 0.000 2.367 286 K HA 0.171 4.475 4.320 -0.027 0.000 0.194 286 K C 0.800 177.398 176.600 -0.003 0.000 1.027 286 K CA 0.467 56.765 56.287 0.018 0.000 1.075 286 K CB 0.759 33.277 32.500 0.030 0.000 0.845 286 K HN 0.201 nan 8.250 nan 0.000 0.529 287 G N 2.277 111.080 108.800 0.005 0.000 2.198 287 G HA2 -0.265 3.679 3.960 -0.027 0.000 0.260 287 G HA3 -0.265 3.679 3.960 -0.027 0.000 0.260 287 G C -0.037 174.843 174.900 -0.033 0.000 1.025 287 G CA 0.083 45.186 45.100 0.004 0.000 0.769 287 G HN 0.252 nan 8.290 nan 0.000 0.507 288 I N -0.153 120.368 120.570 -0.081 0.000 2.321 288 I HA 0.367 4.521 4.170 -0.027 0.000 0.291 288 I C 0.023 176.012 176.117 -0.213 0.000 0.998 288 I CA -1.204 59.950 61.300 -0.244 0.000 1.227 288 I CB 1.279 38.988 38.000 -0.486 0.000 1.368 288 I HN 0.125 nan 8.210 nan 0.000 0.466 289 Y N 7.593 127.734 120.300 -0.266 0.000 2.454 289 Y HA 0.384 4.918 4.550 -0.027 0.000 0.345 289 Y C -1.033 174.801 175.900 -0.110 0.000 0.970 289 Y CA -0.370 57.665 58.100 -0.109 0.000 1.204 289 Y CB 0.275 38.713 38.460 -0.037 0.000 1.122 289 Y HN 0.345 nan 8.280 nan 0.000 0.514 290 Y N 6.188 126.423 120.300 -0.110 0.000 2.387 290 Y HA 0.450 4.984 4.550 -0.026 0.000 0.330 290 Y C -0.718 175.236 175.900 0.090 0.000 1.133 290 Y CA -0.558 57.557 58.100 0.025 0.000 1.152 290 Y CB 1.099 39.577 38.460 0.030 0.000 1.215 290 Y HN 0.565 nan 8.280 nan 0.000 0.466 291 Y N 0.655 121.079 120.300 0.206 0.000 2.592 291 Y HA 0.619 5.153 4.550 -0.027 0.000 0.334 291 Y C -1.708 174.295 175.900 0.171 0.000 1.136 291 Y CA -1.675 56.566 58.100 0.234 0.000 1.042 291 Y CB 0.999 39.598 38.460 0.232 0.000 1.325 291 Y HN 0.615 nan 8.280 nan 0.000 0.457 292 N N 0.103 118.863 118.700 0.100 0.000 2.761 292 N HA 0.797 5.520 4.740 -0.027 0.000 0.283 292 N C -1.220 174.375 175.510 0.143 0.000 1.377 292 N CA -0.095 52.874 53.050 -0.134 0.000 0.791 292 N CB 1.815 40.207 38.487 -0.158 0.000 1.540 292 N HN 1.040 nan 8.380 nan 0.000 0.539 293 T N -5.148 109.432 114.554 0.044 0.000 2.865 293 T HA 0.302 4.636 4.350 -0.027 0.000 0.294 293 T C 0.333 175.130 174.700 0.161 0.000 1.119 293 T CA -0.675 61.527 62.100 0.171 0.000 1.007 293 T CB 0.903 69.777 68.868 0.011 0.000 1.225 293 T HN 0.445 nan 8.240 nan 0.000 0.515 294 Y N 1.064 121.452 120.300 0.146 0.000 2.165 294 Y HA -0.102 4.431 4.550 -0.028 0.000 0.286 294 Y C 2.295 178.231 175.900 0.059 0.000 1.155 294 Y CA 2.186 60.345 58.100 0.099 0.000 1.164 294 Y CB -0.097 38.428 38.460 0.108 0.000 0.978 294 Y HN 0.809 nan 8.280 nan 0.000 0.513 295 E N -0.382 119.949 120.200 0.217 0.000 2.112 295 E HA -0.076 4.258 4.350 -0.027 0.000 0.190 295 E C 0.198 176.805 176.600 0.011 0.000 0.979 295 E CA 0.847 57.322 56.400 0.124 0.000 0.814 295 E CB 0.004 29.792 29.700 0.146 0.000 0.762 295 E HN 0.155 nan 8.360 nan 0.000 0.460 296 N N 0.844 119.529 118.700 -0.026 0.000 2.531 296 N HA 0.029 4.753 4.740 -0.027 0.000 0.268 296 N C -0.317 175.117 175.510 -0.126 0.000 1.023 296 N CA -0.343 52.657 53.050 -0.085 0.000 0.896 296 N CB 0.486 38.912 38.487 -0.101 0.000 1.233 296 N HN -0.023 nan 8.380 nan 0.000 0.512 297 N N 2.679 121.296 118.700 -0.139 0.000 2.463 297 N HA -0.097 4.627 4.740 -0.027 0.000 0.181 297 N C 0.139 175.514 175.510 -0.225 0.000 1.078 297 N CA 0.158 53.110 53.050 -0.164 0.000 0.902 297 N CB 0.065 38.456 38.487 -0.160 0.000 0.970 297 N HN 0.664 nan 8.380 nan 0.000 0.451 298 Q N 0.946 120.617 119.800 -0.215 0.000 2.300 298 Q HA 0.134 4.458 4.340 -0.027 0.000 0.280 298 Q C -0.338 175.475 176.000 -0.311 0.000 1.033 298 Q CA -0.190 55.468 55.803 -0.242 0.000 0.903 298 Q CB 0.617 29.243 28.738 -0.187 0.000 1.195 298 Q HN 0.268 nan 8.270 nan 0.000 0.386 299 I N 4.621 124.979 120.570 -0.354 0.000 2.533 299 I HA 0.024 4.178 4.170 -0.027 0.000 0.284 299 I C 0.146 176.123 176.117 -0.234 0.000 1.109 299 I CA 0.005 61.088 61.300 -0.363 0.000 1.412 299 I CB 0.387 38.114 38.000 -0.454 0.000 1.396 299 I HN 0.593 nan 8.210 nan 0.000 0.543 300 N N 5.599 124.128 118.700 -0.285 0.000 2.405 300 N HA 0.659 5.382 4.740 -0.027 0.000 0.299 300 N C -0.863 174.647 175.510 -0.001 0.000 1.075 300 N CA -0.565 52.366 53.050 -0.199 0.000 0.884 300 N CB 2.305 40.546 38.487 -0.410 0.000 1.194 300 N HN 0.595 nan 8.380 nan 0.000 0.491 301 A N 1.901 124.721 122.820 -0.001 0.000 2.330 301 A HA 0.657 4.961 4.320 -0.027 0.000 0.313 301 A C -0.654 176.844 177.584 -0.144 0.000 1.124 301 A CA -0.574 51.397 52.037 -0.110 0.000 0.774 301 A CB 0.304 19.216 19.000 -0.147 0.000 1.198 301 A HN 0.581 nan 8.150 nan 0.000 0.465 302 I N 2.212 122.679 120.570 -0.171 0.000 2.362 302 I HA 0.297 4.451 4.170 -0.027 0.000 0.289 302 I C -0.612 175.348 176.117 -0.263 0.000 0.994 302 I CA -0.102 61.018 61.300 -0.299 0.000 1.158 302 I CB 1.923 39.620 38.000 -0.504 0.000 1.315 302 I HN 0.560 nan 8.210 nan 0.000 0.451 303 D N 6.752 127.000 120.400 -0.253 0.000 2.392 303 D HA 0.228 4.851 4.640 -0.027 0.000 0.228 303 D C 0.926 177.113 176.300 -0.189 0.000 1.074 303 D CA -0.557 53.327 54.000 -0.192 0.000 0.838 303 D CB 1.218 41.924 40.800 -0.156 0.000 1.067 303 D HN 0.605 nan 8.370 nan 0.000 0.511 304 M N 2.732 122.251 119.600 -0.135 0.000 2.358 304 M HA -0.072 4.392 4.480 -0.027 0.000 0.264 304 M C 0.321 176.530 176.300 -0.151 0.000 1.064 304 M CA 1.177 56.385 55.300 -0.152 0.000 1.093 304 M CB -0.047 32.606 32.600 0.088 0.000 1.401 304 M HN 0.043 nan 8.290 nan 0.000 0.440 305 N N 1.522 120.170 118.700 -0.087 0.000 2.515 305 N HA -0.016 4.707 4.740 -0.027 0.000 0.185 305 N C 0.905 176.368 175.510 -0.079 0.000 1.109 305 N CA 0.789 53.805 53.050 -0.057 0.000 0.903 305 N CB -0.089 38.380 38.487 -0.030 0.000 0.969 305 N HN 0.622 nan 8.380 nan 0.000 0.450 306 K N 0.323 120.651 120.400 -0.120 0.000 2.426 306 K HA 0.067 4.371 4.320 -0.027 0.000 0.193 306 K C 0.168 176.686 176.600 -0.136 0.000 1.028 306 K CA 0.351 56.574 56.287 -0.108 0.000 1.047 306 K CB 0.425 32.863 32.500 -0.102 0.000 0.821 306 K HN 0.134 nan 8.250 nan 0.000 0.513 307 E N 0.947 121.009 120.200 -0.231 0.000 2.250 307 E HA 0.071 4.405 4.350 -0.027 0.000 0.265 307 E C -0.580 175.958 176.600 -0.104 0.000 1.033 307 E CA -0.671 55.557 56.400 -0.285 0.000 0.888 307 E CB 0.659 29.854 29.700 -0.842 0.000 1.151 307 E HN -0.083 nan 8.360 nan 0.000 0.412 308 N N 1.599 120.294 118.700 -0.010 0.000 2.399 308 N HA 0.026 4.750 4.740 -0.027 0.000 0.259 308 N C 0.687 176.318 175.510 0.202 0.000 1.160 308 N CA 0.095 53.192 53.050 0.079 0.000 0.946 308 N CB 0.168 38.702 38.487 0.077 0.000 1.156 308 N HN 0.405 nan 8.380 nan 0.000 0.489 309 L N 1.502 122.840 121.223 0.193 0.000 2.362 309 L HA -0.027 4.297 4.340 -0.027 0.000 0.219 309 L C 0.406 177.384 176.870 0.180 0.000 1.134 309 L CA 0.812 55.811 54.840 0.265 0.000 0.807 309 L CB -0.044 42.127 42.059 0.186 0.000 0.927 309 L HN 0.459 nan 8.230 nan 0.000 0.447 310 D N 0.402 120.883 120.400 0.135 0.000 2.388 310 D HA 0.131 4.755 4.640 -0.027 0.000 0.221 310 D C 1.077 177.446 176.300 0.115 0.000 1.133 310 D CA 0.121 54.182 54.000 0.102 0.000 0.831 310 D CB 0.359 41.201 40.800 0.070 0.000 0.962 310 D HN 0.157 nan 8.370 nan 0.000 0.502 311 G N 0.551 109.445 108.800 0.157 0.000 2.699 311 G HA2 -0.082 3.861 3.960 -0.027 0.000 0.246 311 G HA3 -0.082 3.861 3.960 -0.027 0.000 0.246 311 G C 0.919 175.922 174.900 0.172 0.000 1.219 311 G CA -0.278 44.917 45.100 0.159 0.000 0.866 311 G HN 0.033 nan 8.290 nan 0.000 0.572 312 N N -0.535 118.266 118.700 0.169 0.000 2.236 312 N HA 0.094 4.818 4.740 -0.027 0.000 0.196 312 N C 0.085 175.796 175.510 0.336 0.000 1.114 312 N CA 0.301 53.485 53.050 0.223 0.000 0.859 312 N CB 0.842 39.409 38.487 0.134 0.000 0.982 312 N HN 0.647 nan 8.380 nan 0.000 0.493 313 E N 0.215 120.525 120.200 0.184 0.000 2.266 313 E HA 0.375 4.709 4.350 -0.027 0.000 0.268 313 E C -0.363 176.111 176.600 -0.210 0.000 0.879 313 E CA -0.666 55.779 56.400 0.075 0.000 0.762 313 E CB 2.457 32.190 29.700 0.054 0.000 1.199 313 E HN -0.017 nan 8.360 nan 0.000 0.422 314 I N 2.551 122.854 120.570 -0.445 0.000 2.648 314 I HA 0.037 4.190 4.170 -0.027 0.000 0.284 314 I C 0.236 176.250 176.117 -0.172 0.000 1.153 314 I CA 0.542 61.575 61.300 -0.444 0.000 1.426 314 I CB 0.331 38.053 38.000 -0.464 0.000 1.381 314 I HN 0.259 nan 8.210 nan 0.000 0.571 315 K N 3.985 124.343 120.400 -0.071 0.000 2.318 315 K HA 0.575 4.879 4.320 -0.027 0.000 0.249 315 K C -0.551 175.894 176.600 -0.259 0.000 0.942 315 K CA -0.753 55.451 56.287 -0.137 0.000 0.808 315 K CB 2.290 34.741 32.500 -0.082 0.000 1.189 315 K HN 0.690 nan 8.250 nan 0.000 0.428 316 T N -1.372 112.924 114.554 -0.431 0.000 2.916 316 T HA 0.607 4.940 4.350 -0.027 0.000 0.292 316 T C -1.132 173.195 174.700 -0.622 0.000 1.055 316 T CA -0.778 61.094 62.100 -0.379 0.000 1.009 316 T CB 0.659 69.412 68.868 -0.192 0.000 1.118 316 T HN 0.399 nan 8.240 nan 0.000 0.497 317 Y N -0.187 120.089 120.300 -0.040 0.000 2.406 317 Y HA 0.547 5.080 4.550 -0.028 0.000 0.340 317 Y C 0.290 176.184 175.900 -0.011 0.000 0.975 317 Y CA -1.305 56.784 58.100 -0.018 0.000 1.056 317 Y CB 1.885 40.342 38.460 -0.005 0.000 1.210 317 Y HN 0.757 nan 8.280 nan 0.000 0.448 318 K N 2.561 123.047 120.400 0.142 0.000 2.368 318 K HA 0.081 4.384 4.320 -0.027 0.000 0.282 318 K C -0.821 175.885 176.600 0.176 0.000 1.035 318 K CA -0.385 55.970 56.287 0.114 0.000 0.973 318 K CB 0.364 32.914 32.500 0.084 0.000 0.957 318 K HN 0.825 nan 8.250 nan 0.000 0.474 319 Y N 4.830 125.134 120.300 0.008 0.000 2.745 319 Y HA -0.086 4.447 4.550 -0.028 0.000 0.335 319 Y C 0.039 176.020 175.900 0.135 0.000 1.212 319 Y CA 0.246 58.367 58.100 0.034 0.000 1.535 319 Y CB 0.133 38.540 38.460 -0.090 0.000 1.220 319 Y HN 0.562 nan 8.280 nan 0.000 0.531 320 N N 6.466 125.153 118.700 -0.022 0.000 2.406 320 N HA 0.053 4.776 4.740 -0.027 0.000 0.251 320 N C -0.487 174.940 175.510 -0.138 0.000 1.069 320 N CA -0.279 52.746 53.050 -0.041 0.000 0.947 320 N CB 0.463 38.922 38.487 -0.046 0.000 1.111 320 N HN 0.817 nan 8.380 nan 0.000 0.497 321 K N 0.987 121.380 120.400 -0.012 0.000 2.618 321 K HA 0.218 4.522 4.320 -0.027 0.000 0.207 321 K C -0.660 175.963 176.600 0.038 0.000 1.058 321 K CA -0.493 55.815 56.287 0.034 0.000 1.086 321 K CB 0.012 32.607 32.500 0.158 0.000 0.827 321 K HN 0.111 nan 8.250 nan 0.000 0.481 322 T N 2.387 116.945 114.554 0.008 0.000 2.821 322 T HA 0.183 4.517 4.350 -0.027 0.000 0.307 322 T C -0.560 174.132 174.700 -0.013 0.000 1.034 322 T CA -0.660 61.446 62.100 0.010 0.000 0.953 322 T CB 0.819 69.696 68.868 0.015 0.000 0.968 322 T HN 0.223 nan 8.240 nan 0.000 0.462 323 L N 3.989 125.206 121.223 -0.010 0.000 2.640 323 L HA 0.174 4.498 4.340 -0.027 0.000 0.280 323 L C 0.480 177.328 176.870 -0.036 0.000 1.229 323 L CA 0.647 55.467 54.840 -0.033 0.000 0.919 323 L CB 0.420 42.464 42.059 -0.026 0.000 1.168 323 L HN 0.574 nan 8.230 nan 0.000 0.496 324 S N 6.294 121.956 115.700 -0.064 0.000 2.448 324 S HA 0.611 5.065 4.470 -0.027 0.000 0.320 324 S C -0.382 174.163 174.600 -0.091 0.000 1.071 324 S CA -0.708 57.454 58.200 -0.063 0.000 1.113 324 S CB -0.060 63.093 63.200 -0.077 0.000 0.972 324 S HN 0.522 nan 8.310 nan 0.000 0.465 325 I N 4.452 124.962 120.570 -0.100 0.000 2.441 325 I HA 0.337 4.491 4.170 -0.027 0.000 0.295 325 I C -0.012 175.954 176.117 -0.252 0.000 0.994 325 I CA -0.888 60.282 61.300 -0.217 0.000 1.144 325 I CB 1.775 39.573 38.000 -0.336 0.000 1.314 325 I HN 0.556 nan 8.210 nan 0.000 0.445 326 N N 5.090 123.653 118.700 -0.229 0.000 2.402 326 N HA 0.077 4.801 4.740 -0.027 0.000 0.252 326 N C -0.589 174.787 175.510 -0.224 0.000 1.118 326 N CA -0.113 52.843 53.050 -0.157 0.000 0.945 326 N CB 0.316 38.743 38.487 -0.099 0.000 1.147 326 N HN 0.375 nan 8.380 nan 0.000 0.495 327 H N 4.076 123.133 119.070 -0.022 0.000 3.004 327 H HA 0.092 4.632 4.556 -0.027 0.000 0.267 327 H C 1.069 176.387 175.328 -0.017 0.000 1.165 327 H CA -0.252 55.785 56.048 -0.018 0.000 1.450 327 H CB 0.779 30.531 29.762 -0.015 0.000 1.488 327 H HN 0.339 nan 8.280 nan 0.000 0.478 328 V N 3.396 123.337 119.914 0.046 0.000 2.358 328 V HA -0.210 3.893 4.120 -0.027 0.000 0.246 328 V C 1.369 177.483 176.094 0.032 0.000 1.047 328 V CA 1.533 63.846 62.300 0.021 0.000 1.035 328 V CB -0.267 31.555 31.823 -0.002 0.000 0.658 328 V HN 0.731 nan 8.190 nan 0.000 0.452 329 N N 0.000 118.726 118.700 0.044 0.000 1.763 329 N HA 0.000 4.724 4.740 -0.027 0.000 0.220 329 N CA 0.000 53.069 53.050 0.032 0.000 0.885 329 N CB 0.000 38.499 38.487 0.021 0.000 1.341 329 N HN 0.000 nan 8.380 nan 0.000 0.667