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 3a4n_1_A DATA FIRST_RESID 2 DATA SEQUENCE GDIMLIILTG LPGVGKSTFS KNLAKILSKN NIDVIVLGSD LIRESFPVWK DATA SEQUENCE EKYEEFIKKS TYRLIDSALK NYWVIVDDTN YYNSMRRDLI NIAKKYNKNY DATA SEQUENCE AIIYLKASLD VLIRRNIERG EKIPNEVIKK MYEKFDEPGK KYKWDEPFLI DATA SEQUENCE IDTTKDIDFN EIAKKLIEKS KEIPKFXXXX XXXXXXXNIS DKIDKETRKI DATA SEQUENCE VSEYIKSKKL DKDKIKEVVE LRKEFLKKIK KXXXVDADRV LKEFKDLLNS DATA SEQUENCE Y 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 4.237 3.960 0.461 0.000 0.244 2 G C 0.000 174.951 174.900 0.085 0.000 0.946 2 G CA 0.000 45.128 45.100 0.046 0.000 0.502 3 D N -1.581 118.885 120.400 0.110 0.000 2.788 3 D HA 0.091 5.008 4.640 0.461 0.000 0.447 3 D C -0.307 176.208 176.300 0.360 0.000 1.215 3 D CA -0.005 54.136 54.000 0.236 0.000 1.028 3 D CB -0.717 40.197 40.800 0.191 0.000 1.694 3 D HN 0.516 nan 8.370 nan 0.000 0.352 4 I N 1.430 122.073 120.570 0.121 0.000 2.474 4 I HA 0.546 4.993 4.170 0.461 0.000 0.294 4 I C -0.533 175.363 176.117 -0.369 0.000 1.005 4 I CA -0.870 60.423 61.300 -0.012 0.000 1.113 4 I CB 1.994 40.017 38.000 0.038 0.000 1.289 4 I HN 0.050 nan 8.210 nan 0.000 0.436 5 M N 6.902 125.964 119.600 -0.897 0.000 2.531 5 M HA 0.530 5.287 4.480 0.461 0.000 0.286 5 M C -2.261 173.738 176.300 -0.501 0.000 1.232 5 M CA -0.811 53.996 55.300 -0.822 0.000 0.877 5 M CB 2.530 34.268 32.600 -1.436 0.000 1.726 5 M HN 0.446 nan 8.290 nan 0.000 0.463 6 L N 4.956 126.047 121.223 -0.220 0.000 2.287 6 L HA 0.639 5.256 4.340 0.461 0.000 0.287 6 L C -1.726 175.152 176.870 0.014 0.000 1.022 6 L CA -0.103 54.713 54.840 -0.039 0.000 0.814 6 L CB 1.164 43.246 42.059 0.039 0.000 1.217 6 L HN 0.721 nan 8.230 nan 0.000 0.420 7 I N 6.558 127.172 120.570 0.073 0.000 2.330 7 I HA 0.363 4.810 4.170 0.461 0.000 0.289 7 I C -0.435 175.797 176.117 0.190 0.000 1.001 7 I CA -0.210 61.178 61.300 0.148 0.000 1.193 7 I CB 1.212 39.341 38.000 0.215 0.000 1.345 7 I HN 0.497 nan 8.210 nan 0.000 0.461 8 I N 7.350 128.045 120.570 0.209 0.000 2.328 8 I HA 0.326 4.772 4.170 0.461 0.000 0.287 8 I C -0.137 176.110 176.117 0.217 0.000 1.012 8 I CA -0.423 60.998 61.300 0.201 0.000 1.195 8 I CB 0.778 38.897 38.000 0.198 0.000 1.350 8 I HN 0.341 nan 8.210 nan 0.000 0.464 9 L N 5.206 126.554 121.223 0.209 0.000 2.399 9 L HA 0.595 5.212 4.340 0.461 0.000 0.266 9 L C 0.288 177.265 176.870 0.179 0.000 1.114 9 L CA -0.211 54.744 54.840 0.191 0.000 0.804 9 L CB 1.478 43.654 42.059 0.194 0.000 1.146 9 L HN 0.529 nan 8.230 nan 0.000 0.451 10 T N 0.530 115.193 114.554 0.181 0.000 3.097 10 T HA 0.707 5.334 4.350 0.461 0.000 0.332 10 T C -0.815 174.026 174.700 0.236 0.000 1.269 10 T CA 0.020 62.238 62.100 0.197 0.000 1.076 10 T CB 1.588 70.573 68.868 0.195 0.000 1.209 10 T HN 1.065 nan 8.240 nan 0.000 0.474 11 G N 2.865 111.736 108.800 0.119 0.000 2.352 11 G HA2 0.347 4.583 3.960 0.461 0.000 0.305 11 G HA3 0.347 4.583 3.960 0.461 0.000 0.305 11 G C -1.479 173.347 174.900 -0.125 0.000 1.537 11 G CA -0.964 44.150 45.100 0.024 0.000 0.959 11 G HN 0.883 nan 8.290 nan 0.000 0.668 12 L N 1.110 122.197 121.223 -0.227 0.000 2.483 12 L HA 0.265 4.882 4.340 0.461 0.000 0.275 12 L C -1.638 175.195 176.870 -0.062 0.000 1.220 12 L CA -1.299 53.438 54.840 -0.173 0.000 0.833 12 L CB 0.412 42.386 42.059 -0.142 0.000 1.102 12 L HN 0.280 nan 8.230 nan 0.000 0.490 13 P HA 0.020 nan 4.420 nan 0.000 0.265 13 P C 0.682 177.979 177.300 -0.005 0.000 1.187 13 P CA 0.852 63.940 63.100 -0.021 0.000 0.766 13 P CB 0.640 32.319 31.700 -0.035 0.000 0.820 14 G N 1.328 110.133 108.800 0.009 0.000 2.199 14 G HA2 -0.297 3.940 3.960 0.461 0.000 0.254 14 G HA3 -0.297 3.940 3.960 0.461 0.000 0.254 14 G C 0.912 175.824 174.900 0.021 0.000 0.982 14 G CA 0.170 45.279 45.100 0.015 0.000 0.632 14 G HN 0.534 nan 8.290 nan 0.000 0.529 15 V N 0.616 120.539 119.914 0.016 0.000 3.041 15 V HA 0.446 4.843 4.120 0.461 0.000 0.260 15 V C 1.971 178.079 176.094 0.022 0.000 1.105 15 V CA 2.830 65.136 62.300 0.011 0.000 1.125 15 V CB -0.115 31.702 31.823 -0.011 0.000 0.730 15 V HN 2.223 nan 8.190 nan 0.000 0.479 16 G N -0.138 108.690 108.800 0.048 0.000 2.151 16 G HA2 -0.199 4.038 3.960 0.461 0.000 0.156 16 G HA3 -0.199 4.038 3.960 0.461 0.000 0.156 16 G C 0.599 175.582 174.900 0.137 0.000 1.017 16 G CA 0.353 45.506 45.100 0.089 0.000 0.686 16 G HN 0.450 nan 8.290 nan 0.000 0.503 17 K N 0.400 120.865 120.400 0.109 0.000 2.057 17 K HA -0.046 4.551 4.320 0.461 0.000 0.207 17 K C 2.554 179.287 176.600 0.222 0.000 1.049 17 K CA 1.721 58.103 56.287 0.158 0.000 0.931 17 K CB -0.172 32.398 32.500 0.118 0.000 0.714 17 K HN 0.353 nan 8.250 nan 0.000 0.440 18 S N 0.409 116.203 115.700 0.157 0.000 2.371 18 S HA -0.087 4.659 4.470 0.461 0.000 0.224 18 S C 2.042 176.724 174.600 0.136 0.000 1.029 18 S CA 1.392 59.674 58.200 0.137 0.000 0.978 18 S CB -0.250 63.004 63.200 0.091 0.000 0.833 18 S HN 0.302 nan 8.310 nan 0.000 0.466 19 T N 2.032 116.672 114.554 0.142 0.000 2.708 19 T HA -0.072 4.555 4.350 0.461 0.000 0.266 19 T C 1.404 176.197 174.700 0.154 0.000 1.037 19 T CA 1.274 63.446 62.100 0.119 0.000 1.146 19 T CB -0.479 68.462 68.868 0.121 0.000 0.865 19 T HN 0.404 nan 8.240 nan 0.000 0.435 20 F N 2.030 122.056 119.950 0.127 0.000 2.065 20 F HA -0.208 4.413 4.527 0.156 0.000 0.298 20 F C 2.617 178.515 175.800 0.163 0.000 1.112 20 F CA 1.645 59.783 58.000 0.229 0.000 1.212 20 F CB -0.550 38.593 39.000 0.238 0.000 0.975 20 F HN 0.048 nan 8.300 nan 0.000 0.476 21 S N 0.336 116.188 115.700 0.252 0.000 2.372 21 S HA -0.310 4.437 4.470 0.461 0.000 0.227 21 S C 1.801 176.379 174.600 -0.037 0.000 1.044 21 S CA 2.102 60.371 58.200 0.115 0.000 1.050 21 S CB -0.456 62.840 63.200 0.160 0.000 0.901 21 S HN 0.418 nan 8.310 nan 0.000 0.447 22 K N 1.006 121.376 120.400 -0.050 0.000 2.148 22 K HA 0.037 4.633 4.320 0.461 0.000 0.204 22 K C 1.891 178.352 176.600 -0.232 0.000 1.050 22 K CA 1.062 57.286 56.287 -0.104 0.000 0.942 22 K CB -0.134 32.325 32.500 -0.068 0.000 0.724 22 K HN 0.206 nan 8.250 nan 0.000 0.446 23 N N 0.965 119.427 118.700 -0.397 0.000 2.135 23 N HA -0.110 4.906 4.740 0.461 0.000 0.186 23 N C 1.716 176.766 175.510 -0.767 0.000 1.027 23 N CA 0.750 53.346 53.050 -0.756 0.000 0.849 23 N CB -0.314 37.340 38.487 -1.388 0.000 1.002 23 N HN 0.012 nan 8.380 nan 0.000 0.425 24 L N 1.661 122.490 121.223 -0.657 0.000 1.971 24 L HA -0.120 4.496 4.340 0.461 0.000 0.215 24 L C 2.179 178.952 176.870 -0.162 0.000 1.072 24 L CA 1.841 56.506 54.840 -0.291 0.000 0.758 24 L CB -1.286 40.631 42.059 -0.236 0.000 0.889 24 L HN 0.159 nan 8.230 nan 0.000 0.433 25 A N -0.843 121.899 122.820 -0.129 0.000 1.892 25 A HA -0.308 4.289 4.320 0.461 0.000 0.218 25 A C 2.479 179.990 177.584 -0.122 0.000 1.188 25 A CA 2.267 54.254 52.037 -0.084 0.000 0.631 25 A CB -0.711 18.255 19.000 -0.056 0.000 0.822 25 A HN 0.511 nan 8.150 nan 0.000 0.447 26 K N -0.588 119.717 120.400 -0.159 0.000 2.002 26 K HA -0.112 4.485 4.320 0.461 0.000 0.209 26 K C 1.982 178.498 176.600 -0.141 0.000 1.048 26 K CA 1.675 57.872 56.287 -0.149 0.000 0.930 26 K CB -0.335 32.062 32.500 -0.171 0.000 0.714 26 K HN 0.532 nan 8.250 nan 0.000 0.438 27 I N 1.282 121.756 120.570 -0.159 0.000 2.286 27 I HA -0.282 4.165 4.170 0.461 0.000 0.248 27 I C 2.077 178.134 176.117 -0.101 0.000 1.115 27 I CA 0.981 62.218 61.300 -0.105 0.000 1.392 27 I CB 0.020 37.986 38.000 -0.057 0.000 1.065 27 I HN 0.261 nan 8.210 nan 0.000 0.418 28 L N 0.321 121.471 121.223 -0.121 0.000 2.083 28 L HA -0.220 4.396 4.340 0.461 0.000 0.209 28 L C 2.755 179.502 176.870 -0.205 0.000 1.083 28 L CA 1.791 56.516 54.840 -0.192 0.000 0.752 28 L CB -0.587 41.338 42.059 -0.223 0.000 0.899 28 L HN 0.401 nan 8.230 nan 0.000 0.433 29 S N -0.577 115.030 115.700 -0.156 0.000 2.414 29 S HA -0.199 4.548 4.470 0.461 0.000 0.227 29 S C 1.962 176.493 174.600 -0.114 0.000 1.022 29 S CA 0.811 58.928 58.200 -0.139 0.000 0.958 29 S CB -0.154 62.977 63.200 -0.115 0.000 0.797 29 S HN 0.311 nan 8.310 nan 0.000 0.493 30 K N 1.725 122.064 120.400 -0.102 0.000 2.152 30 K HA -0.034 4.563 4.320 0.461 0.000 0.206 30 K C 0.736 177.290 176.600 -0.077 0.000 1.048 30 K CA 1.657 57.896 56.287 -0.080 0.000 0.933 30 K CB -0.353 32.104 32.500 -0.071 0.000 0.721 30 K HN 0.403 nan 8.250 nan 0.000 0.447 31 N N 1.184 119.825 118.700 -0.098 0.000 2.362 31 N HA 0.019 5.035 4.740 0.461 0.000 0.211 31 N C -0.767 174.674 175.510 -0.114 0.000 1.170 31 N CA 0.241 53.231 53.050 -0.099 0.000 0.828 31 N CB 0.041 38.459 38.487 -0.115 0.000 1.034 31 N HN 0.292 nan 8.380 nan 0.000 0.475 32 N N 0.030 118.666 118.700 -0.107 0.000 2.741 32 N HA -0.195 4.822 4.740 0.461 0.000 0.250 32 N C -1.064 174.359 175.510 -0.145 0.000 1.115 32 N CA 0.124 53.114 53.050 -0.101 0.000 0.724 32 N CB -0.673 37.774 38.487 -0.067 0.000 1.090 32 N HN 0.292 nan 8.380 nan 0.000 0.558 33 I N 1.131 121.563 120.570 -0.230 0.000 2.331 33 I HA 0.137 4.583 4.170 0.461 0.000 0.292 33 I C -0.056 175.912 176.117 -0.248 0.000 0.998 33 I CA -0.509 60.574 61.300 -0.361 0.000 1.267 33 I CB 1.080 38.634 38.000 -0.743 0.000 1.386 33 I HN -0.002 nan 8.210 nan 0.000 0.476 34 D N 6.777 127.100 120.400 -0.128 0.000 2.336 34 D HA 0.234 5.150 4.640 0.461 0.000 0.249 34 D C -0.449 175.879 176.300 0.047 0.000 1.213 34 D CA 0.347 54.341 54.000 -0.010 0.000 0.870 34 D CB 1.862 42.785 40.800 0.205 0.000 1.076 34 D HN 0.132 nan 8.370 nan 0.000 0.483 35 V N 3.857 123.749 119.914 -0.037 0.000 2.925 35 V HA 0.602 4.999 4.120 0.461 0.000 0.311 35 V C -1.313 174.774 176.094 -0.012 0.000 1.104 35 V CA -0.819 61.525 62.300 0.074 0.000 0.954 35 V CB 2.674 34.548 31.823 0.085 0.000 1.022 35 V HN 0.458 nan 8.190 nan 0.000 0.427 36 I N 4.912 125.519 120.570 0.061 0.000 2.647 36 I HA 0.635 5.081 4.170 0.461 0.000 0.295 36 I C -1.235 174.929 176.117 0.079 0.000 1.078 36 I CA -0.777 60.535 61.300 0.019 0.000 1.048 36 I CB 2.316 40.313 38.000 -0.004 0.000 1.239 36 I HN 0.495 nan 8.210 nan 0.000 0.421 37 V N 7.846 127.794 119.914 0.058 0.000 2.370 37 V HA 0.454 4.851 4.120 0.461 0.000 0.279 37 V C -0.184 175.957 176.094 0.080 0.000 1.029 37 V CA -0.357 61.993 62.300 0.083 0.000 0.870 37 V CB 1.254 33.120 31.823 0.072 0.000 0.984 37 V HN 0.473 nan 8.190 nan 0.000 0.451 38 L N 4.366 125.649 121.223 0.101 0.000 2.381 38 L HA 0.989 5.606 4.340 0.461 0.000 0.268 38 L C 0.354 177.288 176.870 0.107 0.000 0.997 38 L CA -0.289 54.608 54.840 0.094 0.000 0.818 38 L CB 2.338 44.457 42.059 0.100 0.000 1.310 38 L HN 0.771 nan 8.230 nan 0.000 0.416 39 G N -0.705 108.151 108.800 0.094 0.000 2.677 39 G HA2 0.347 4.584 3.960 0.461 0.000 0.291 39 G HA3 0.347 4.584 3.960 0.461 0.000 0.291 39 G C 0.304 175.254 174.900 0.084 0.000 1.435 39 G CA 0.195 45.356 45.100 0.101 0.000 0.826 39 G HN 0.591 nan 8.290 nan 0.000 0.491 40 S N -0.594 115.156 115.700 0.084 0.000 2.442 40 S HA -0.112 4.634 4.470 0.461 0.000 0.236 40 S C 1.207 175.863 174.600 0.093 0.000 1.007 40 S CA 1.914 60.157 58.200 0.072 0.000 0.965 40 S CB -0.039 63.201 63.200 0.066 0.000 0.773 40 S HN 0.425 nan 8.310 nan 0.000 0.504 41 D N 0.845 121.299 120.400 0.091 0.000 2.312 41 D HA 0.082 4.998 4.640 0.461 0.000 0.211 41 D C 1.609 177.966 176.300 0.095 0.000 0.964 41 D CA 0.210 54.269 54.000 0.099 0.000 0.877 41 D CB -0.253 40.596 40.800 0.081 0.000 0.924 41 D HN 0.294 nan 8.370 nan 0.000 0.515 42 L N 0.734 122.003 121.223 0.077 0.000 2.017 42 L HA -0.140 4.477 4.340 0.461 0.000 0.208 42 L C 2.013 178.920 176.870 0.063 0.000 1.073 42 L CA 1.289 56.165 54.840 0.059 0.000 0.745 42 L CB -0.369 41.718 42.059 0.046 0.000 0.894 42 L HN 0.004 nan 8.230 nan 0.000 0.432 43 I N -1.068 119.548 120.570 0.076 0.000 2.400 43 I HA -0.155 4.292 4.170 0.461 0.000 0.248 43 I C 2.575 178.818 176.117 0.209 0.000 1.109 43 I CA 0.937 62.294 61.300 0.094 0.000 1.425 43 I CB -1.256 36.784 38.000 0.068 0.000 1.094 43 I HN 0.337 nan 8.210 nan 0.000 0.425 44 R N 1.447 122.107 120.500 0.266 0.000 2.105 44 R HA -0.169 4.448 4.340 0.461 0.000 0.239 44 R C 1.651 178.189 176.300 0.398 0.000 1.135 44 R CA 1.542 57.885 56.100 0.405 0.000 0.967 44 R CB 0.005 30.491 30.300 0.309 0.000 0.861 44 R HN 0.390 nan 8.270 nan 0.000 0.442 45 E N -0.537 119.803 120.200 0.234 0.000 2.489 45 E HA 0.036 4.663 4.350 0.461 0.000 0.193 45 E C 1.082 177.758 176.600 0.128 0.000 1.057 45 E CA 0.042 56.553 56.400 0.185 0.000 0.866 45 E CB 0.595 30.369 29.700 0.122 0.000 0.916 45 E HN 0.240 nan 8.360 nan 0.000 0.500 46 S N 0.290 116.034 115.700 0.073 0.000 2.527 46 S HA 0.065 4.811 4.470 0.461 0.000 0.222 46 S C 0.308 174.811 174.600 -0.160 0.000 0.985 46 S CA 0.255 58.410 58.200 -0.073 0.000 0.921 46 S CB 0.059 63.157 63.200 -0.169 0.000 0.772 46 S HN 0.113 nan 8.310 nan 0.000 0.529 47 F N 1.938 121.885 119.950 -0.005 0.000 2.382 47 F HA 0.293 5.096 4.527 0.460 0.000 0.331 47 F C -1.076 174.744 175.800 0.034 0.000 1.121 47 F CA -2.142 55.825 58.000 -0.054 0.000 1.183 47 F CB 0.165 39.085 39.000 -0.133 0.000 1.207 47 F HN -0.054 nan 8.300 nan 0.000 0.555 48 P HA -0.025 nan 4.420 nan 0.000 0.222 48 P C -0.271 177.151 177.300 0.204 0.000 1.153 48 P CA 0.917 64.118 63.100 0.168 0.000 0.798 48 P CB 0.053 31.825 31.700 0.119 0.000 0.796 49 V N -5.379 114.702 119.914 0.277 0.000 3.001 49 V HA 0.634 5.031 4.120 0.461 0.000 0.314 49 V C -1.348 174.961 176.094 0.358 0.000 1.099 49 V CA -1.601 60.855 62.300 0.260 0.000 0.989 49 V CB 2.089 34.016 31.823 0.172 0.000 1.040 49 V HN -0.011 nan 8.190 nan 0.000 0.434 50 W N 2.227 123.591 121.300 0.107 0.000 2.376 50 W HA 0.732 5.669 4.660 0.462 0.000 0.322 50 W C -0.168 176.252 176.519 -0.165 0.000 1.160 50 W CA -0.244 57.125 57.345 0.040 0.000 1.218 50 W CB 1.173 30.649 29.460 0.026 0.000 1.205 50 W HN 0.717 nan 8.180 nan 0.000 0.559 51 K N 3.911 123.308 120.400 -1.671 0.000 2.523 51 K HA 0.022 4.618 4.320 0.461 0.000 0.257 51 K C 0.318 175.615 176.600 -2.172 0.000 0.932 51 K CA -0.805 54.430 56.287 -1.754 0.000 0.812 51 K CB 2.243 33.874 32.500 -1.447 0.000 1.326 51 K HN 0.424 nan 8.250 nan 0.000 0.433 52 E N 2.651 121.841 120.200 -1.684 0.000 2.187 52 E HA -0.242 4.385 4.350 0.461 0.000 0.199 52 E C 1.075 177.371 176.600 -0.507 0.000 1.004 52 E CA 2.064 57.943 56.400 -0.869 0.000 0.813 52 E CB 0.125 29.658 29.700 -0.280 0.000 0.736 52 E HN 0.545 nan 8.360 nan 0.000 0.468 53 K N -1.185 118.870 120.400 -0.575 0.000 2.366 53 K HA -0.094 4.502 4.320 0.461 0.000 0.198 53 K C 1.428 177.922 176.600 -0.176 0.000 1.044 53 K CA 0.854 56.954 56.287 -0.313 0.000 0.973 53 K CB -0.279 32.046 32.500 -0.291 0.000 0.767 53 K HN 0.110 nan 8.250 nan 0.000 0.475 54 Y N 2.400 122.457 120.300 -0.405 0.000 2.352 54 Y HA -0.028 4.798 4.550 0.460 0.000 0.292 54 Y C 2.147 178.022 175.900 -0.042 0.000 1.136 54 Y CA 0.333 58.215 58.100 -0.364 0.000 1.227 54 Y CB -0.423 37.486 38.460 -0.918 0.000 0.991 54 Y HN 0.092 nan 8.280 nan 0.000 0.545 55 E N 0.426 120.692 120.200 0.109 0.000 2.160 55 E HA -0.227 4.400 4.350 0.461 0.000 0.195 55 E C 2.095 178.781 176.600 0.144 0.000 0.991 55 E CA 0.969 57.482 56.400 0.189 0.000 0.810 55 E CB -0.159 29.672 29.700 0.217 0.000 0.742 55 E HN 0.611 nan 8.360 nan 0.000 0.466 56 E N -0.283 119.993 120.200 0.127 0.000 2.051 56 E HA -0.168 4.459 4.350 0.461 0.000 0.192 56 E C 1.963 178.641 176.600 0.130 0.000 0.991 56 E CA 0.722 57.184 56.400 0.103 0.000 0.799 56 E CB -0.175 29.586 29.700 0.101 0.000 0.748 56 E HN 0.241 nan 8.360 nan 0.000 0.449 57 F N 0.907 120.899 119.950 0.071 0.000 2.325 57 F HA -0.024 4.781 4.527 0.463 0.000 0.299 57 F C 1.872 177.725 175.800 0.089 0.000 1.090 57 F CA 0.771 58.822 58.000 0.086 0.000 1.392 57 F CB 0.023 39.104 39.000 0.135 0.000 1.053 57 F HN -0.040 nan 8.300 nan 0.000 0.521 58 I N 0.570 121.219 120.570 0.132 0.000 2.163 58 I HA -0.269 4.178 4.170 0.461 0.000 0.240 58 I C 2.513 178.554 176.117 -0.127 0.000 1.081 58 I CA 1.555 62.880 61.300 0.042 0.000 1.353 58 I CB -0.607 37.518 38.000 0.208 0.000 1.054 58 I HN 0.062 nan 8.210 nan 0.000 0.407 59 K N 1.616 121.940 120.400 -0.127 0.000 1.987 59 K HA -0.294 4.303 4.320 0.461 0.000 0.216 59 K C 2.252 178.549 176.600 -0.504 0.000 1.051 59 K CA 2.043 58.130 56.287 -0.334 0.000 0.942 59 K CB -0.162 32.182 32.500 -0.260 0.000 0.722 59 K HN 0.033 nan 8.250 nan 0.000 0.444 60 K N -0.045 120.169 120.400 -0.310 0.000 2.057 60 K HA -0.100 4.497 4.320 0.461 0.000 0.207 60 K C 2.136 178.608 176.600 -0.214 0.000 1.049 60 K CA 1.775 57.935 56.287 -0.211 0.000 0.931 60 K CB -0.040 32.398 32.500 -0.104 0.000 0.714 60 K HN 0.144 nan 8.250 nan 0.000 0.440 61 S N -0.055 115.421 115.700 -0.374 0.000 2.368 61 S HA -0.125 4.621 4.470 0.461 0.000 0.225 61 S C 1.841 176.345 174.600 -0.159 0.000 1.030 61 S CA 1.757 59.740 58.200 -0.362 0.000 0.999 61 S CB -0.360 62.456 63.200 -0.640 0.000 0.844 61 S HN 0.429 nan 8.310 nan 0.000 0.459 62 T N 1.524 115.988 114.554 -0.151 0.000 2.652 62 T HA -0.123 4.504 4.350 0.461 0.000 0.267 62 T C 1.544 176.319 174.700 0.124 0.000 1.039 62 T CA 1.473 63.555 62.100 -0.031 0.000 1.153 62 T CB -0.543 68.287 68.868 -0.063 0.000 0.863 62 T HN 0.341 nan 8.240 nan 0.000 0.428 63 Y N 1.716 122.009 120.300 -0.012 0.000 2.207 63 Y HA -0.075 4.750 4.550 0.458 0.000 0.287 63 Y C 2.582 178.483 175.900 0.003 0.000 1.156 63 Y CA 0.523 58.622 58.100 -0.002 0.000 1.182 63 Y CB -0.841 37.612 38.460 -0.012 0.000 0.979 63 Y HN 0.165 nan 8.280 nan 0.000 0.521 64 R N -0.318 120.268 120.500 0.142 0.000 2.081 64 R HA -0.123 4.494 4.340 0.461 0.000 0.235 64 R C 2.370 178.715 176.300 0.075 0.000 1.131 64 R CA 1.193 57.342 56.100 0.081 0.000 0.960 64 R CB -0.591 29.722 30.300 0.022 0.000 0.856 64 R HN 0.290 nan 8.270 nan 0.000 0.436 65 L N 0.122 121.384 121.223 0.065 0.000 2.056 65 L HA -0.167 4.450 4.340 0.461 0.000 0.207 65 L C 2.223 179.149 176.870 0.093 0.000 1.078 65 L CA 1.231 56.111 54.840 0.068 0.000 0.749 65 L CB -0.267 41.825 42.059 0.055 0.000 0.901 65 L HN 0.207 nan 8.230 nan 0.000 0.433 66 I N -0.537 120.102 120.570 0.115 0.000 2.163 66 I HA -0.302 4.144 4.170 0.461 0.000 0.240 66 I C 2.428 178.608 176.117 0.105 0.000 1.081 66 I CA 1.368 62.739 61.300 0.118 0.000 1.353 66 I CB -0.519 37.561 38.000 0.134 0.000 1.054 66 I HN 0.376 nan 8.210 nan 0.000 0.407 67 D N 0.700 121.172 120.400 0.119 0.000 2.127 67 D HA -0.281 4.636 4.640 0.461 0.000 0.190 67 D C 2.209 178.572 176.300 0.105 0.000 1.000 67 D CA 2.328 56.433 54.000 0.175 0.000 0.839 67 D CB 0.009 40.911 40.800 0.170 0.000 0.955 67 D HN 0.249 nan 8.370 nan 0.000 0.446 68 S N -0.490 115.250 115.700 0.067 0.000 2.383 68 S HA -0.036 4.711 4.470 0.461 0.000 0.227 68 S C 2.156 176.740 174.600 -0.026 0.000 1.026 68 S CA 1.570 59.773 58.200 0.005 0.000 0.981 68 S CB -0.364 62.858 63.200 0.036 0.000 0.818 68 S HN 0.414 nan 8.310 nan 0.000 0.472 69 A N 1.207 124.057 122.820 0.050 0.000 1.902 69 A HA 0.043 4.640 4.320 0.461 0.000 0.217 69 A C 2.066 179.665 177.584 0.024 0.000 1.181 69 A CA 1.470 53.581 52.037 0.123 0.000 0.623 69 A CB -0.875 18.246 19.000 0.202 0.000 0.818 69 A HN 0.548 nan 8.150 nan 0.000 0.443 70 L N 0.465 121.681 121.223 -0.012 0.000 2.353 70 L HA -0.131 4.486 4.340 0.461 0.000 0.220 70 L C 2.269 179.004 176.870 -0.225 0.000 1.133 70 L CA 1.909 56.719 54.840 -0.050 0.000 0.798 70 L CB -0.357 41.712 42.059 0.017 0.000 0.922 70 L HN 0.507 nan 8.230 nan 0.000 0.445 71 K N -1.651 118.514 120.400 -0.391 0.000 2.288 71 K HA -0.004 4.592 4.320 0.461 0.000 0.201 71 K C 0.986 177.375 176.600 -0.351 0.000 1.048 71 K CA 1.159 57.169 56.287 -0.462 0.000 0.956 71 K CB -0.197 31.979 32.500 -0.540 0.000 0.746 71 K HN 0.418 nan 8.250 nan 0.000 0.461 72 N N -0.389 118.040 118.700 -0.451 0.000 2.460 72 N HA 0.066 5.082 4.740 0.461 0.000 0.193 72 N C -0.206 174.884 175.510 -0.701 0.000 1.080 72 N CA 0.434 53.035 53.050 -0.747 0.000 0.869 72 N CB 0.432 38.133 38.487 -1.311 0.000 1.201 72 N HN 0.097 nan 8.380 nan 0.000 0.457 73 Y N -1.051 119.286 120.300 0.062 0.000 2.581 73 Y HA 0.393 5.218 4.550 0.458 0.000 0.345 73 Y C -0.481 175.559 175.900 0.235 0.000 1.036 73 Y CA -1.553 56.636 58.100 0.148 0.000 1.042 73 Y CB 0.228 38.753 38.460 0.108 0.000 1.289 73 Y HN -0.161 nan 8.280 nan 0.000 0.471 74 W N 1.267 122.682 121.300 0.192 0.000 2.170 74 W HA 0.479 5.398 4.660 0.432 0.000 0.342 74 W C -0.679 175.921 176.519 0.135 0.000 1.294 74 W CA -0.432 56.989 57.345 0.127 0.000 1.246 74 W CB 0.303 29.822 29.460 0.098 0.000 1.156 74 W HN 0.103 nan 8.180 nan 0.000 0.572 75 V N 5.512 125.594 119.914 0.279 0.000 2.588 75 V HA 0.389 4.786 4.120 0.461 0.000 0.304 75 V C -0.220 175.996 176.094 0.203 0.000 1.042 75 V CA -1.190 61.239 62.300 0.216 0.000 0.877 75 V CB 1.547 33.466 31.823 0.160 0.000 0.996 75 V HN 0.233 nan 8.190 nan 0.000 0.425 76 I N 4.468 125.160 120.570 0.203 0.000 2.321 76 I HA 0.361 4.808 4.170 0.461 0.000 0.291 76 I C -0.305 175.920 176.117 0.179 0.000 0.998 76 I CA -0.716 60.708 61.300 0.207 0.000 1.227 76 I CB 1.771 39.902 38.000 0.218 0.000 1.368 76 I HN 0.293 nan 8.210 nan 0.000 0.466 77 V N 5.271 125.292 119.914 0.180 0.000 2.368 77 V HA 0.078 4.474 4.120 0.461 0.000 0.266 77 V C 0.105 176.304 176.094 0.175 0.000 1.045 77 V CA -0.241 62.159 62.300 0.167 0.000 0.899 77 V CB 1.076 32.996 31.823 0.163 0.000 1.006 77 V HN 0.646 nan 8.190 nan 0.000 0.470 78 D N 4.136 124.632 120.400 0.159 0.000 2.639 78 D HA 0.226 5.142 4.640 0.461 0.000 0.233 78 D C -0.384 175.996 176.300 0.134 0.000 1.161 78 D CA -0.042 54.051 54.000 0.154 0.000 1.003 78 D CB 0.092 40.977 40.800 0.142 0.000 1.034 78 D HN 0.521 nan 8.370 nan 0.000 0.514 79 D N 0.210 120.694 120.400 0.140 0.000 2.477 79 D HA 0.154 5.071 4.640 0.461 0.000 0.234 79 D C 1.128 177.503 176.300 0.125 0.000 1.048 79 D CA -0.511 53.566 54.000 0.129 0.000 0.959 79 D CB 2.185 43.072 40.800 0.146 0.000 1.408 79 D HN 0.059 nan 8.370 nan 0.000 0.496 80 T N 0.406 115.024 114.554 0.105 0.000 2.624 80 T HA -0.197 4.429 4.350 0.461 0.000 0.268 80 T C 0.577 175.367 174.700 0.149 0.000 1.041 80 T CA 0.920 63.078 62.100 0.096 0.000 1.159 80 T CB -0.234 68.679 68.868 0.075 0.000 0.863 80 T HN 0.464 nan 8.240 nan 0.000 0.434 81 N N 0.186 119.001 118.700 0.191 0.000 2.714 81 N HA -0.196 4.821 4.740 0.461 0.000 0.252 81 N C 0.283 175.942 175.510 0.249 0.000 1.014 81 N CA 0.497 53.686 53.050 0.231 0.000 0.735 81 N CB -1.336 37.274 38.487 0.204 0.000 0.924 81 N HN 0.520 nan 8.380 nan 0.000 0.540 82 Y N 0.050 120.384 120.300 0.056 0.000 2.151 82 Y HA -0.195 4.630 4.550 0.458 0.000 0.284 82 Y C 0.492 176.286 175.900 -0.176 0.000 1.166 82 Y CA 1.784 59.826 58.100 -0.097 0.000 1.163 82 Y CB 0.057 38.261 38.460 -0.427 0.000 0.974 82 Y HN 0.302 nan 8.280 nan 0.000 0.511 83 Y N 0.257 120.697 120.300 0.232 0.000 2.361 83 Y HA 0.163 4.991 4.550 0.463 0.000 0.332 83 Y C 1.457 177.423 175.900 0.109 0.000 1.101 83 Y CA -0.542 57.628 58.100 0.117 0.000 1.137 83 Y CB 0.489 39.049 38.460 0.167 0.000 1.207 83 Y HN 0.120 nan 8.280 nan 0.000 0.463 84 N N -0.317 118.514 118.700 0.218 0.000 2.364 84 N HA -0.222 4.794 4.740 0.461 0.000 0.183 84 N C 1.461 177.157 175.510 0.309 0.000 1.022 84 N CA 1.579 54.774 53.050 0.242 0.000 0.883 84 N CB -0.347 38.270 38.487 0.217 0.000 0.965 84 N HN 0.565 nan 8.380 nan 0.000 0.438 85 S N -0.217 115.644 115.700 0.268 0.000 2.423 85 S HA -0.072 4.675 4.470 0.461 0.000 0.231 85 S C 1.896 176.583 174.600 0.146 0.000 1.014 85 S CA 0.746 59.050 58.200 0.172 0.000 0.965 85 S CB -0.489 62.782 63.200 0.119 0.000 0.785 85 S HN 0.355 nan 8.310 nan 0.000 0.495 86 M N 0.966 120.702 119.600 0.226 0.000 2.200 86 M HA 0.056 4.813 4.480 0.461 0.000 0.265 86 M C 2.633 179.023 176.300 0.150 0.000 1.066 86 M CA 1.226 56.663 55.300 0.228 0.000 1.127 86 M CB -0.286 32.498 32.600 0.307 0.000 1.379 86 M HN 0.281 nan 8.290 nan 0.000 0.420 87 R N -0.313 120.290 120.500 0.172 0.000 2.092 87 R HA -0.084 4.532 4.340 0.461 0.000 0.231 87 R C 2.349 178.663 176.300 0.024 0.000 1.119 87 R CA 1.002 57.191 56.100 0.148 0.000 0.970 87 R CB -0.430 30.016 30.300 0.244 0.000 0.864 87 R HN 0.365 nan 8.270 nan 0.000 0.440 88 R N 1.206 121.693 120.500 -0.022 0.000 2.073 88 R HA -0.163 4.454 4.340 0.461 0.000 0.234 88 R C 1.237 177.319 176.300 -0.364 0.000 1.134 88 R CA 2.024 57.886 56.100 -0.395 0.000 0.952 88 R CB -0.196 29.863 30.300 -0.400 0.000 0.850 88 R HN 0.111 nan 8.270 nan 0.000 0.433 89 D N 0.743 120.998 120.400 -0.242 0.000 2.116 89 D HA -0.195 4.722 4.640 0.461 0.000 0.193 89 D C 2.020 178.059 176.300 -0.435 0.000 0.998 89 D CA 1.386 55.181 54.000 -0.342 0.000 0.836 89 D CB -0.289 40.321 40.800 -0.316 0.000 0.951 89 D HN 0.270 nan 8.370 nan 0.000 0.449 90 L N 0.066 121.097 121.223 -0.321 0.000 2.056 90 L HA -0.104 4.513 4.340 0.461 0.000 0.207 90 L C 2.509 179.203 176.870 -0.293 0.000 1.078 90 L CA 0.570 55.251 54.840 -0.266 0.000 0.749 90 L CB -0.305 41.696 42.059 -0.096 0.000 0.901 90 L HN 0.015 nan 8.230 nan 0.000 0.433 91 I N 0.127 120.470 120.570 -0.378 0.000 2.163 91 I HA -0.298 4.148 4.170 0.461 0.000 0.243 91 I C 2.154 178.022 176.117 -0.415 0.000 1.085 91 I CA 1.164 62.141 61.300 -0.538 0.000 1.347 91 I CB -0.433 37.142 38.000 -0.708 0.000 1.044 91 I HN 0.318 nan 8.210 nan 0.000 0.408 92 N N 0.784 119.226 118.700 -0.431 0.000 2.272 92 N HA -0.136 4.881 4.740 0.461 0.000 0.185 92 N C 1.804 177.101 175.510 -0.355 0.000 1.014 92 N CA 1.239 54.040 53.050 -0.416 0.000 0.870 92 N CB -0.269 37.985 38.487 -0.390 0.000 0.975 92 N HN 0.410 nan 8.380 nan 0.000 0.433 93 I N 0.636 121.027 120.570 -0.298 0.000 2.202 93 I HA -0.216 4.230 4.170 0.461 0.000 0.242 93 I C 2.301 178.347 176.117 -0.118 0.000 1.091 93 I CA 0.925 62.102 61.300 -0.204 0.000 1.368 93 I CB -0.471 37.442 38.000 -0.144 0.000 1.058 93 I HN 0.056 nan 8.210 nan 0.000 0.410 94 A N 0.928 123.699 122.820 -0.082 0.000 1.883 94 A HA -0.286 4.310 4.320 0.461 0.000 0.217 94 A C 2.415 180.006 177.584 0.012 0.000 1.186 94 A CA 2.045 54.111 52.037 0.047 0.000 0.624 94 A CB -0.649 18.419 19.000 0.112 0.000 0.822 94 A HN 0.339 nan 8.150 nan 0.000 0.444 95 K N -0.106 120.133 120.400 -0.268 0.000 2.063 95 K HA -0.237 4.360 4.320 0.461 0.000 0.208 95 K C 2.200 178.510 176.600 -0.482 0.000 1.048 95 K CA 1.945 57.753 56.287 -0.799 0.000 0.928 95 K CB -0.207 31.636 32.500 -1.095 0.000 0.713 95 K HN 0.514 nan 8.250 nan 0.000 0.442 96 K N -0.384 119.762 120.400 -0.423 0.000 2.103 96 K HA -0.188 4.408 4.320 0.461 0.000 0.207 96 K C 0.997 177.312 176.600 -0.475 0.000 1.048 96 K CA 1.662 57.648 56.287 -0.501 0.000 0.930 96 K CB -0.068 32.036 32.500 -0.661 0.000 0.716 96 K HN 0.205 nan 8.250 nan 0.000 0.444 97 Y N 0.200 120.441 120.300 -0.099 0.000 2.507 97 Y HA 0.231 5.056 4.550 0.459 0.000 0.254 97 Y C 0.171 176.062 175.900 -0.014 0.000 1.171 97 Y CA -0.241 57.827 58.100 -0.053 0.000 1.238 97 Y CB 0.006 38.440 38.460 -0.043 0.000 1.148 97 Y HN 0.198 nan 8.280 nan 0.000 0.525 98 N N 1.089 119.849 118.700 0.101 0.000 2.747 98 N HA -0.183 4.834 4.740 0.461 0.000 0.249 98 N C -0.922 174.711 175.510 0.205 0.000 1.107 98 N CA 0.076 53.235 53.050 0.182 0.000 0.707 98 N CB -0.310 38.253 38.487 0.126 0.000 1.054 98 N HN 0.065 nan 8.380 nan 0.000 0.555 99 K N 0.982 121.508 120.400 0.210 0.000 2.144 99 K HA 0.255 4.851 4.320 0.461 0.000 0.270 99 K C 0.452 177.129 176.600 0.128 0.000 1.005 99 K CA -0.511 55.848 56.287 0.119 0.000 0.932 99 K CB 0.564 33.109 32.500 0.075 0.000 1.021 99 K HN 0.157 nan 8.250 nan 0.000 0.462 100 N N 1.080 119.767 118.700 -0.021 0.000 2.354 100 N HA 0.112 5.128 4.740 0.461 0.000 0.246 100 N C -0.730 174.762 175.510 -0.030 0.000 1.285 100 N CA 0.139 53.130 53.050 -0.100 0.000 0.925 100 N CB 0.367 38.718 38.487 -0.228 0.000 1.174 100 N HN 0.477 nan 8.380 nan 0.000 0.478 101 Y N -2.173 117.991 120.300 -0.226 0.000 2.625 101 Y HA 0.730 5.552 4.550 0.453 0.000 0.338 101 Y C -1.750 174.013 175.900 -0.228 0.000 1.123 101 Y CA -1.427 56.561 58.100 -0.187 0.000 1.046 101 Y CB 0.802 39.223 38.460 -0.064 0.000 1.299 101 Y HN 0.464 nan 8.280 nan 0.000 0.464 102 A N 3.128 125.868 122.820 -0.135 0.000 2.414 102 A HA 0.669 5.266 4.320 0.461 0.000 0.286 102 A C -1.512 176.182 177.584 0.184 0.000 1.073 102 A CA -0.650 51.292 52.037 -0.158 0.000 0.727 102 A CB 0.493 19.294 19.000 -0.333 0.000 1.215 102 A HN 0.769 nan 8.150 nan 0.000 0.430 103 I N 3.184 123.913 120.570 0.266 0.000 2.396 103 I HA 0.230 4.676 4.170 0.461 0.000 0.289 103 I C -0.394 175.886 176.117 0.272 0.000 1.056 103 I CA 0.238 61.711 61.300 0.288 0.000 1.365 103 I CB 0.731 38.906 38.000 0.293 0.000 1.407 103 I HN 0.478 nan 8.210 nan 0.000 0.509 104 I N 7.375 128.095 120.570 0.250 0.000 2.355 104 I HA 0.159 4.606 4.170 0.461 0.000 0.288 104 I C -0.902 175.323 176.117 0.181 0.000 0.999 104 I CA -0.804 60.622 61.300 0.210 0.000 1.163 104 I CB 1.259 39.382 38.000 0.206 0.000 1.316 104 I HN 0.444 nan 8.210 nan 0.000 0.454 105 Y N 8.215 128.522 120.300 0.012 0.000 2.404 105 Y HA 0.510 5.327 4.550 0.445 0.000 0.344 105 Y C -0.944 174.916 175.900 -0.067 0.000 0.970 105 Y CA -1.179 56.924 58.100 0.005 0.000 1.180 105 Y CB 0.593 39.077 38.460 0.039 0.000 1.138 105 Y HN 0.356 nan 8.280 nan 0.000 0.510 106 L N 7.738 128.896 121.223 -0.109 0.000 2.307 106 L HA 0.519 5.136 4.340 0.461 0.000 0.282 106 L C -0.371 176.262 176.870 -0.395 0.000 1.051 106 L CA -0.694 53.955 54.840 -0.318 0.000 0.804 106 L CB 1.155 43.059 42.059 -0.257 0.000 1.197 106 L HN 0.598 nan 8.230 nan 0.000 0.431 107 K N 2.206 122.358 120.400 -0.414 0.000 2.480 107 K HA 0.995 5.592 4.320 0.461 0.000 0.258 107 K C -1.405 175.123 176.600 -0.120 0.000 0.990 107 K CA -0.969 55.147 56.287 -0.285 0.000 0.857 107 K CB 2.735 34.979 32.500 -0.426 0.000 1.384 107 K HN 0.580 nan 8.250 nan 0.000 0.446 108 A N 0.362 123.177 122.820 -0.009 0.000 2.586 108 A HA 0.558 5.155 4.320 0.461 0.000 0.290 108 A C -1.062 176.603 177.584 0.136 0.000 1.086 108 A CA -0.643 51.416 52.037 0.037 0.000 0.665 108 A CB 1.135 20.151 19.000 0.026 0.000 1.279 108 A HN 0.876 nan 8.150 nan 0.000 0.423 109 S N 0.713 116.465 115.700 0.087 0.000 2.580 109 S HA 0.340 5.086 4.470 0.461 0.000 0.274 109 S C 1.195 175.797 174.600 0.003 0.000 1.329 109 S CA -0.154 58.095 58.200 0.080 0.000 1.036 109 S CB 0.798 64.007 63.200 0.016 0.000 0.919 109 S HN 1.692 nan 8.310 nan 0.000 0.515 110 L N 1.322 122.395 121.223 -0.251 0.000 2.129 110 L HA -0.144 4.473 4.340 0.461 0.000 0.212 110 L C 1.799 178.530 176.870 -0.232 0.000 1.087 110 L CA 2.711 57.219 54.840 -0.553 0.000 0.757 110 L CB -1.679 39.693 42.059 -1.144 0.000 0.896 110 L HN 1.026 nan 8.230 nan 0.000 0.434 111 D N -0.836 119.473 120.400 -0.151 0.000 2.144 111 D HA -0.155 4.761 4.640 0.461 0.000 0.200 111 D C 2.170 178.440 176.300 -0.050 0.000 0.978 111 D CA 1.330 55.278 54.000 -0.086 0.000 0.833 111 D CB 0.153 40.916 40.800 -0.062 0.000 0.961 111 D HN 0.226 nan 8.370 nan 0.000 0.470 112 V N 0.531 120.426 119.914 -0.032 0.000 2.307 112 V HA -0.198 4.199 4.120 0.461 0.000 0.245 112 V C 2.657 178.748 176.094 -0.006 0.000 1.045 112 V CA 1.248 63.541 62.300 -0.010 0.000 1.024 112 V CB -0.549 31.276 31.823 0.004 0.000 0.651 112 V HN 0.307 nan 8.190 nan 0.000 0.449 113 L N -0.517 120.705 121.223 -0.002 0.000 2.043 113 L HA -0.213 4.404 4.340 0.461 0.000 0.212 113 L C 2.511 179.376 176.870 -0.008 0.000 1.075 113 L CA 1.333 56.178 54.840 0.009 0.000 0.752 113 L CB -0.733 41.349 42.059 0.039 0.000 0.891 113 L HN 0.247 nan 8.230 nan 0.000 0.432 114 I N 0.619 121.172 120.570 -0.030 0.000 2.127 114 I HA -0.291 4.155 4.170 0.461 0.000 0.241 114 I C 2.833 178.940 176.117 -0.018 0.000 1.075 114 I CA 1.902 63.184 61.300 -0.030 0.000 1.334 114 I CB -1.214 36.757 38.000 -0.048 0.000 1.040 114 I HN 0.464 nan 8.210 nan 0.000 0.405 115 R N 0.383 120.873 120.500 -0.016 0.000 2.115 115 R HA -0.081 4.535 4.340 0.461 0.000 0.230 115 R C 2.291 178.590 176.300 -0.002 0.000 1.111 115 R CA 0.681 56.776 56.100 -0.009 0.000 0.976 115 R CB -0.439 29.857 30.300 -0.008 0.000 0.870 115 R HN 0.136 nan 8.270 nan 0.000 0.445 116 R N 1.138 121.638 120.500 0.001 0.000 2.083 116 R HA -0.130 4.486 4.340 0.461 0.000 0.237 116 R C 1.769 178.072 176.300 0.005 0.000 1.137 116 R CA 1.918 58.022 56.100 0.007 0.000 0.951 116 R CB -0.826 29.481 30.300 0.011 0.000 0.851 116 R HN 0.356 nan 8.270 nan 0.000 0.434 117 N N 0.824 119.525 118.700 0.000 0.000 2.058 117 N HA -0.101 4.916 4.740 0.461 0.000 0.191 117 N C 1.898 177.407 175.510 -0.001 0.000 1.037 117 N CA 1.409 54.458 53.050 -0.002 0.000 0.848 117 N CB -0.304 38.179 38.487 -0.007 0.000 1.021 117 N HN 0.151 nan 8.380 nan 0.000 0.422 118 I N 0.749 121.317 120.570 -0.003 0.000 2.145 118 I HA -0.298 4.149 4.170 0.461 0.000 0.244 118 I C 1.857 177.975 176.117 0.002 0.000 1.075 118 I CA 1.501 62.800 61.300 -0.001 0.000 1.332 118 I CB -0.427 37.571 38.000 -0.003 0.000 1.033 118 I HN 0.346 nan 8.210 nan 0.000 0.410 119 E N 0.194 120.397 120.200 0.004 0.000 2.268 119 E HA -0.180 4.446 4.350 0.461 0.000 0.195 119 E C 2.057 178.662 176.600 0.008 0.000 0.995 119 E CA 0.601 57.005 56.400 0.006 0.000 0.836 119 E CB 0.011 29.716 29.700 0.009 0.000 0.763 119 E HN 0.344 nan 8.360 nan 0.000 0.491 120 R N -0.914 119.590 120.500 0.008 0.000 2.310 120 R HA 0.052 4.668 4.340 0.461 0.000 0.202 120 R C 0.892 177.197 176.300 0.008 0.000 0.933 120 R CA 0.668 56.773 56.100 0.009 0.000 1.054 120 R CB 0.733 31.039 30.300 0.009 0.000 0.985 120 R HN 0.230 nan 8.270 nan 0.000 0.489 121 G N 0.490 109.293 108.800 0.006 0.000 2.148 121 G HA2 -0.272 3.965 3.960 0.461 0.000 0.203 121 G HA3 -0.272 3.965 3.960 0.461 0.000 0.203 121 G C -0.264 174.638 174.900 0.004 0.000 0.993 121 G CA -0.082 45.021 45.100 0.006 0.000 0.661 121 G HN 0.363 nan 8.290 nan 0.000 0.518 122 E N -0.485 119.715 120.200 0.001 0.000 2.202 122 E HA -0.284 4.343 4.350 0.461 0.000 0.169 122 E C 1.516 178.114 176.600 -0.003 0.000 1.536 122 E CA 1.227 57.625 56.400 -0.002 0.000 0.664 122 E CB -0.504 29.195 29.700 -0.001 0.000 1.064 122 E HN 0.719 nan 8.360 nan 0.000 0.327 123 K N 0.560 120.957 120.400 -0.005 0.000 2.116 123 K HA 0.122 4.719 4.320 0.461 0.000 0.203 123 K C 0.863 177.451 176.600 -0.021 0.000 1.052 123 K CA 0.914 57.196 56.287 -0.008 0.000 0.952 123 K CB 0.297 32.794 32.500 -0.005 0.000 0.729 123 K HN 0.344 nan 8.250 nan 0.000 0.446 124 I N 2.597 123.152 120.570 -0.025 0.000 2.396 124 I HA 0.195 4.641 4.170 0.461 0.000 0.292 124 I C -2.403 173.700 176.117 -0.024 0.000 0.999 124 I CA -2.873 58.406 61.300 -0.036 0.000 1.310 124 I CB 1.169 39.142 38.000 -0.046 0.000 1.404 124 I HN -0.212 nan 8.210 nan 0.000 0.496 125 P HA 0.139 nan 4.420 nan 0.000 0.271 125 P C -0.035 177.257 177.300 -0.013 0.000 1.216 125 P CA -0.196 62.897 63.100 -0.011 0.000 0.771 125 P CB 0.483 32.181 31.700 -0.004 0.000 0.864 126 N N 2.135 120.829 118.700 -0.010 0.000 2.137 126 N HA -0.219 4.798 4.740 0.461 0.000 0.190 126 N C 1.473 176.977 175.510 -0.010 0.000 1.017 126 N CA 1.368 54.411 53.050 -0.012 0.000 0.859 126 N CB -0.384 38.096 38.487 -0.013 0.000 1.002 126 N HN 0.578 nan 8.380 nan 0.000 0.428 127 E N 0.488 120.685 120.200 -0.005 0.000 2.106 127 E HA -0.033 4.594 4.350 0.461 0.000 0.192 127 E C 1.773 178.375 176.600 0.003 0.000 0.984 127 E CA 0.451 56.851 56.400 0.001 0.000 0.806 127 E CB 0.016 29.720 29.700 0.006 0.000 0.750 127 E HN 0.041 nan 8.360 nan 0.000 0.458 128 V N 0.605 120.516 119.914 -0.006 0.000 2.343 128 V HA -0.247 4.150 4.120 0.461 0.000 0.247 128 V C 2.294 178.378 176.094 -0.016 0.000 1.051 128 V CA 1.792 64.081 62.300 -0.017 0.000 1.036 128 V CB -0.395 31.407 31.823 -0.036 0.000 0.654 128 V HN 0.336 nan 8.190 nan 0.000 0.451 129 I N 0.232 120.795 120.570 -0.012 0.000 2.315 129 I HA -0.235 4.212 4.170 0.461 0.000 0.248 129 I C 2.519 178.668 176.117 0.053 0.000 1.117 129 I CA 1.700 63.003 61.300 0.005 0.000 1.404 129 I CB -0.273 37.725 38.000 -0.002 0.000 1.071 129 I HN 0.305 nan 8.210 nan 0.000 0.419 130 K N 1.330 121.748 120.400 0.030 0.000 2.057 130 K HA -0.202 4.394 4.320 0.461 0.000 0.206 130 K C 2.015 178.675 176.600 0.100 0.000 1.050 130 K CA 1.602 57.912 56.287 0.038 0.000 0.935 130 K CB -0.146 32.352 32.500 -0.003 0.000 0.715 130 K HN -0.133 nan 8.250 nan 0.000 0.439 131 K N 0.447 120.890 120.400 0.072 0.000 2.057 131 K HA 0.081 4.678 4.320 0.461 0.000 0.206 131 K C 2.024 178.698 176.600 0.124 0.000 1.050 131 K CA 1.806 58.143 56.287 0.083 0.000 0.935 131 K CB -0.228 32.298 32.500 0.044 0.000 0.715 131 K HN 0.249 nan 8.250 nan 0.000 0.439 132 M N -1.250 118.404 119.600 0.090 0.000 2.108 132 M HA -0.217 4.540 4.480 0.461 0.000 0.261 132 M C 1.874 178.344 176.300 0.284 0.000 1.066 132 M CA 1.762 57.125 55.300 0.105 0.000 1.107 132 M CB -0.372 32.194 32.600 -0.057 0.000 1.356 132 M HN 0.201 nan 8.290 nan 0.000 0.406 133 Y N 0.976 121.340 120.300 0.107 0.000 2.200 133 Y HA -0.203 4.624 4.550 0.462 0.000 0.290 133 Y C 2.015 178.012 175.900 0.161 0.000 1.137 133 Y CA 1.653 59.828 58.100 0.124 0.000 1.163 133 Y CB 0.008 38.505 38.460 0.063 0.000 0.988 133 Y HN 0.214 nan 8.280 nan 0.000 0.518 134 E N -0.327 120.099 120.200 0.377 0.000 2.333 134 E HA -0.197 4.430 4.350 0.461 0.000 0.198 134 E C 1.458 178.153 176.600 0.158 0.000 1.007 134 E CA 1.023 57.577 56.400 0.256 0.000 0.845 134 E CB 0.039 29.849 29.700 0.183 0.000 0.766 134 E HN 0.217 nan 8.360 nan 0.000 0.507 135 K N -0.548 119.964 120.400 0.187 0.000 2.402 135 K HA 0.147 4.744 4.320 0.461 0.000 0.203 135 K C -0.320 176.336 176.600 0.093 0.000 1.077 135 K CA -0.309 56.070 56.287 0.154 0.000 1.051 135 K CB 0.404 33.034 32.500 0.217 0.000 0.907 135 K HN -0.029 nan 8.250 nan 0.000 0.554 136 F N 2.990 122.875 119.950 -0.108 0.000 2.519 136 F HA 0.031 4.828 4.527 0.450 0.000 0.375 136 F C -0.301 175.296 175.800 -0.338 0.000 1.084 136 F CA -0.378 57.396 58.000 -0.376 0.000 1.147 136 F CB 0.370 39.204 39.000 -0.276 0.000 1.088 136 F HN 0.014 nan 8.300 nan 0.000 0.555 137 D N 7.146 127.086 120.400 -0.767 0.000 2.317 137 D HA 0.034 4.950 4.640 0.461 0.000 0.252 137 D C -0.143 175.431 176.300 -1.211 0.000 1.174 137 D CA 0.013 53.575 54.000 -0.730 0.000 0.866 137 D CB 0.900 41.414 40.800 -0.476 0.000 1.127 137 D HN 0.609 nan 8.370 nan 0.000 0.467 138 E N 2.802 122.433 120.200 -0.948 0.000 2.360 138 E HA 0.138 4.765 4.350 0.461 0.000 0.269 138 E C -2.110 174.086 176.600 -0.673 0.000 1.022 138 E CA -1.523 54.306 56.400 -0.952 0.000 0.887 138 E CB 0.253 29.668 29.700 -0.475 0.000 0.990 138 E HN 0.138 nan 8.360 nan 0.000 0.426 139 P HA -0.049 nan 4.420 nan 0.000 0.262 139 P C 0.625 177.767 177.300 -0.264 0.000 1.182 139 P CA 0.721 63.591 63.100 -0.384 0.000 0.761 139 P CB 0.441 31.964 31.700 -0.294 0.000 0.795 140 G N 3.083 111.737 108.800 -0.242 0.000 2.176 140 G HA2 -0.306 3.931 3.960 0.461 0.000 0.253 140 G HA3 -0.306 3.931 3.960 0.461 0.000 0.253 140 G C 0.720 175.481 174.900 -0.232 0.000 0.979 140 G CA 0.461 45.429 45.100 -0.220 0.000 0.641 140 G HN 0.699 nan 8.290 nan 0.000 0.530 141 K N -0.115 120.129 120.400 -0.260 0.000 2.569 141 K HA 0.453 5.049 4.320 0.461 0.000 0.193 141 K C 1.528 177.953 176.600 -0.292 0.000 1.026 141 K CA 1.190 57.330 56.287 -0.244 0.000 1.093 141 K CB 0.092 32.444 32.500 -0.245 0.000 0.849 141 K HN 0.276 nan 8.250 nan 0.000 0.509 142 K N -1.013 119.160 120.400 -0.377 0.000 2.782 142 K HA 0.207 4.803 4.320 0.461 0.000 0.193 142 K C -1.105 175.033 176.600 -0.770 0.000 1.592 142 K CA 0.032 55.974 56.287 -0.574 0.000 1.247 142 K CB 0.727 32.815 32.500 -0.687 0.000 1.691 142 K HN 0.082 nan 8.250 nan 0.000 0.605 143 Y N 1.065 121.068 120.300 -0.495 0.000 2.338 143 Y HA 0.297 5.122 4.550 0.458 0.000 0.333 143 Y C 0.714 176.225 175.900 -0.649 0.000 0.968 143 Y CA -1.240 56.419 58.100 -0.735 0.000 1.123 143 Y CB 1.874 39.392 38.460 -1.570 0.000 1.165 143 Y HN -0.239 nan 8.280 nan 0.000 0.452 144 K N 2.886 123.153 120.400 -0.221 0.000 2.044 144 K HA -0.252 4.345 4.320 0.461 0.000 0.224 144 K C 1.825 178.410 176.600 -0.025 0.000 1.056 144 K CA 2.608 58.845 56.287 -0.083 0.000 0.962 144 K CB -0.444 32.079 32.500 0.039 0.000 0.730 144 K HN 0.937 nan 8.250 nan 0.000 0.453 145 W N 0.033 121.428 121.300 0.159 0.000 2.480 145 W HA -0.112 4.819 4.660 0.452 0.000 0.257 145 W C 0.469 177.124 176.519 0.226 0.000 1.235 145 W CA 0.839 58.301 57.345 0.196 0.000 1.218 145 W CB -0.411 29.155 29.460 0.177 0.000 1.131 145 W HN 0.098 nan 8.180 nan 0.000 0.606 146 D N 0.968 121.312 120.400 -0.093 0.000 2.340 146 D HA 0.011 4.927 4.640 0.461 0.000 0.217 146 D C -0.285 176.024 176.300 0.015 0.000 1.081 146 D CA 0.102 54.071 54.000 -0.052 0.000 0.842 146 D CB 0.025 40.528 40.800 -0.495 0.000 0.934 146 D HN -0.032 nan 8.370 nan 0.000 0.511 147 E N 0.851 121.076 120.200 0.042 0.000 2.290 147 E HA 0.248 4.874 4.350 0.461 0.000 0.277 147 E C -2.312 174.345 176.600 0.095 0.000 1.035 147 E CA -1.997 54.419 56.400 0.026 0.000 0.873 147 E CB 0.971 30.678 29.700 0.012 0.000 1.029 147 E HN 0.057 nan 8.360 nan 0.000 0.419 148 P HA -0.043 nan 4.420 nan 0.000 0.267 148 P C -0.240 177.161 177.300 0.168 0.000 1.205 148 P CA 0.100 63.293 63.100 0.155 0.000 0.765 148 P CB 0.362 32.163 31.700 0.169 0.000 0.828 149 F N 4.229 124.198 119.950 0.031 0.000 2.113 149 F HA -0.003 4.762 4.527 0.396 0.000 0.297 149 F C 0.275 176.091 175.800 0.026 0.000 1.103 149 F CA 1.647 59.649 58.000 0.003 0.000 1.248 149 F CB 0.198 39.189 39.000 -0.015 0.000 0.999 149 F HN 0.084 nan 8.300 nan 0.000 0.475 150 L N 1.539 122.786 121.223 0.039 0.000 2.385 150 L HA 0.384 5.000 4.340 0.461 0.000 0.273 150 L C -0.499 176.376 176.870 0.008 0.000 0.990 150 L CA -0.980 53.821 54.840 -0.064 0.000 0.821 150 L CB 1.437 43.469 42.059 -0.045 0.000 1.279 150 L HN -0.091 nan 8.230 nan 0.000 0.412 151 I N 4.384 124.932 120.570 -0.038 0.000 2.321 151 I HA 0.434 4.880 4.170 0.461 0.000 0.291 151 I C -0.219 175.808 176.117 -0.150 0.000 0.998 151 I CA -0.277 60.977 61.300 -0.078 0.000 1.227 151 I CB 1.320 39.292 38.000 -0.046 0.000 1.368 151 I HN 0.382 nan 8.210 nan 0.000 0.466 152 I N 5.230 125.664 120.570 -0.227 0.000 2.439 152 I HA 0.188 4.635 4.170 0.461 0.000 0.285 152 I C -0.557 175.427 176.117 -0.222 0.000 1.021 152 I CA -0.600 60.576 61.300 -0.207 0.000 1.091 152 I CB 1.890 39.752 38.000 -0.231 0.000 1.242 152 I HN 0.494 nan 8.210 nan 0.000 0.439 153 D N 4.820 125.126 120.400 -0.156 0.000 2.336 153 D HA 0.068 4.985 4.640 0.461 0.000 0.249 153 D C 1.222 177.471 176.300 -0.085 0.000 1.213 153 D CA -0.107 53.819 54.000 -0.123 0.000 0.870 153 D CB 1.322 42.070 40.800 -0.086 0.000 1.076 153 D HN 0.648 nan 8.370 nan 0.000 0.483 154 T N -0.540 113.968 114.554 -0.076 0.000 3.148 154 T HA -0.082 4.545 4.350 0.461 0.000 0.253 154 T C 1.409 176.109 174.700 0.001 0.000 1.134 154 T CA 0.794 62.878 62.100 -0.026 0.000 1.051 154 T CB -0.286 68.573 68.868 -0.015 0.000 0.959 154 T HN 0.401 nan 8.240 nan 0.000 0.525 155 T N -1.670 112.878 114.554 -0.011 0.000 3.145 155 T HA 0.397 5.023 4.350 0.461 0.000 0.255 155 T C 0.254 174.952 174.700 -0.003 0.000 1.039 155 T CA -0.621 61.479 62.100 0.000 0.000 0.928 155 T CB -0.042 68.826 68.868 -0.001 0.000 1.029 155 T HN 0.297 nan 8.240 nan 0.000 0.554 156 K N 0.739 121.133 120.400 -0.010 0.000 2.352 156 K HA 0.505 5.102 4.320 0.461 0.000 0.240 156 K C -1.118 175.479 176.600 -0.006 0.000 1.017 156 K CA -0.999 55.282 56.287 -0.012 0.000 0.851 156 K CB 1.346 33.831 32.500 -0.026 0.000 1.261 156 K HN -0.011 nan 8.250 nan 0.000 0.451 157 D N 1.280 121.677 120.400 -0.005 0.000 2.399 157 D HA 0.187 5.103 4.640 0.461 0.000 0.241 157 D C -1.016 175.269 176.300 -0.025 0.000 1.133 157 D CA -0.044 53.957 54.000 0.003 0.000 0.890 157 D CB 0.526 41.330 40.800 0.006 0.000 1.201 157 D HN 0.336 nan 8.370 nan 0.000 0.432 158 I N 0.869 121.421 120.570 -0.030 0.000 2.465 158 I HA 0.383 4.830 4.170 0.461 0.000 0.291 158 I C -1.325 174.676 176.117 -0.193 0.000 1.014 158 I CA -0.632 60.576 61.300 -0.153 0.000 1.093 158 I CB 2.083 39.941 38.000 -0.236 0.000 1.267 158 I HN 0.063 nan 8.210 nan 0.000 0.431 159 D N 5.799 126.077 120.400 -0.202 0.000 2.485 159 D HA 0.264 5.180 4.640 0.461 0.000 0.221 159 D C 0.402 176.627 176.300 -0.124 0.000 1.112 159 D CA -0.154 53.788 54.000 -0.097 0.000 0.911 159 D CB 0.232 41.007 40.800 -0.042 0.000 1.019 159 D HN 0.519 nan 8.370 nan 0.000 0.516 160 F N 1.895 121.855 119.950 0.017 0.000 2.293 160 F HA -0.093 4.707 4.527 0.455 0.000 0.300 160 F C 2.011 177.812 175.800 0.002 0.000 1.086 160 F CA 0.493 58.488 58.000 -0.009 0.000 1.375 160 F CB -0.210 38.752 39.000 -0.063 0.000 1.045 160 F HN 0.301 nan 8.300 nan 0.000 0.516 161 N N 0.375 119.169 118.700 0.157 0.000 2.043 161 N HA -0.212 4.804 4.740 0.461 0.000 0.193 161 N C 1.891 177.446 175.510 0.075 0.000 1.037 161 N CA 1.501 54.607 53.050 0.093 0.000 0.851 161 N CB -0.500 38.025 38.487 0.063 0.000 1.027 161 N HN 0.156 nan 8.380 nan 0.000 0.422 162 E N 0.770 121.000 120.200 0.050 0.000 2.110 162 E HA -0.052 4.575 4.350 0.461 0.000 0.193 162 E C 1.850 178.486 176.600 0.059 0.000 0.988 162 E CA 0.937 57.359 56.400 0.037 0.000 0.804 162 E CB -0.356 29.348 29.700 0.006 0.000 0.745 162 E HN 0.412 nan 8.360 nan 0.000 0.458 163 I N 0.202 120.809 120.570 0.062 0.000 2.179 163 I HA -0.282 4.165 4.170 0.461 0.000 0.242 163 I C 2.374 178.608 176.117 0.194 0.000 1.088 163 I CA 1.052 62.425 61.300 0.122 0.000 1.357 163 I CB -0.519 37.545 38.000 0.107 0.000 1.051 163 I HN 0.211 nan 8.210 nan 0.000 0.409 164 A N 0.924 123.844 122.820 0.167 0.000 1.845 164 A HA -0.286 4.310 4.320 0.461 0.000 0.215 164 A C 2.399 180.077 177.584 0.157 0.000 1.195 164 A CA 2.108 54.239 52.037 0.157 0.000 0.616 164 A CB -0.716 18.338 19.000 0.091 0.000 0.832 164 A HN 0.336 nan 8.150 nan 0.000 0.443 165 K N -0.215 120.254 120.400 0.116 0.000 2.059 165 K HA -0.256 4.340 4.320 0.461 0.000 0.212 165 K C 2.124 178.812 176.600 0.147 0.000 1.050 165 K CA 2.126 58.477 56.287 0.105 0.000 0.927 165 K CB -0.225 32.319 32.500 0.074 0.000 0.714 165 K HN 0.452 nan 8.250 nan 0.000 0.447 166 K N 0.359 120.862 120.400 0.171 0.000 2.026 166 K HA -0.096 4.501 4.320 0.461 0.000 0.208 166 K C 2.210 179.025 176.600 0.359 0.000 1.048 166 K CA 1.449 57.880 56.287 0.240 0.000 0.929 166 K CB -0.100 32.515 32.500 0.192 0.000 0.713 166 K HN 0.150 nan 8.250 nan 0.000 0.439 167 L N 0.748 122.196 121.223 0.375 0.000 2.083 167 L HA -0.183 4.433 4.340 0.461 0.000 0.209 167 L C 2.246 179.320 176.870 0.339 0.000 1.083 167 L CA 1.098 56.148 54.840 0.349 0.000 0.752 167 L CB -0.318 42.011 42.059 0.451 0.000 0.899 167 L HN 0.201 nan 8.230 nan 0.000 0.433 168 I N -0.509 120.278 120.570 0.362 0.000 2.315 168 I HA -0.244 4.202 4.170 0.461 0.000 0.248 168 I C 2.361 178.607 176.117 0.214 0.000 1.117 168 I CA 1.175 62.680 61.300 0.342 0.000 1.404 168 I CB -0.291 37.825 38.000 0.193 0.000 1.071 168 I HN 0.303 nan 8.210 nan 0.000 0.419 169 E N 1.020 121.318 120.200 0.163 0.000 2.051 169 E HA -0.295 4.332 4.350 0.461 0.000 0.192 169 E C 2.064 178.710 176.600 0.077 0.000 0.991 169 E CA 1.382 57.851 56.400 0.114 0.000 0.799 169 E CB -0.117 29.651 29.700 0.114 0.000 0.748 169 E HN 0.253 nan 8.360 nan 0.000 0.449 170 K N 1.440 121.878 120.400 0.064 0.000 2.063 170 K HA -0.178 4.418 4.320 0.461 0.000 0.208 170 K C 2.058 178.585 176.600 -0.122 0.000 1.048 170 K CA 2.007 58.242 56.287 -0.086 0.000 0.928 170 K CB -0.435 31.863 32.500 -0.336 0.000 0.713 170 K HN 0.115 nan 8.250 nan 0.000 0.442 171 S N -0.044 115.619 115.700 -0.062 0.000 2.440 171 S HA -0.142 4.604 4.470 0.461 0.000 0.238 171 S C 1.405 175.994 174.600 -0.019 0.000 1.010 171 S CA 1.174 59.326 58.200 -0.080 0.000 0.972 171 S CB -0.306 62.936 63.200 0.071 0.000 0.774 171 S HN 0.455 nan 8.310 nan 0.000 0.501 172 K N 0.883 121.294 120.400 0.019 0.000 2.387 172 K HA 0.273 4.870 4.320 0.461 0.000 0.198 172 K C 0.103 176.704 176.600 0.001 0.000 1.022 172 K CA 0.017 56.320 56.287 0.027 0.000 1.128 172 K CB 0.320 32.850 32.500 0.050 0.000 0.853 172 K HN 0.546 nan 8.250 nan 0.000 0.523 173 E N 1.063 121.245 120.200 -0.030 0.000 2.283 173 E HA 0.244 4.870 4.350 0.461 0.000 0.267 173 E C -0.351 176.216 176.600 -0.055 0.000 1.045 173 E CA -0.561 55.813 56.400 -0.042 0.000 0.884 173 E CB 1.314 30.975 29.700 -0.065 0.000 1.106 173 E HN 0.050 nan 8.360 nan 0.000 0.408 174 I N 3.705 124.248 120.570 -0.046 0.000 2.533 174 I HA 0.086 4.533 4.170 0.461 0.000 0.284 174 I C -2.012 174.047 176.117 -0.097 0.000 1.109 174 I CA -1.819 59.455 61.300 -0.044 0.000 1.412 174 I CB 0.045 38.033 38.000 -0.020 0.000 1.396 174 I HN 0.186 nan 8.210 nan 0.000 0.543 175 P HA 0.155 nan 4.420 nan 0.000 0.269 175 P C -0.947 176.162 177.300 -0.317 0.000 1.209 175 P CA -0.343 62.587 63.100 -0.283 0.000 0.776 175 P CB 0.561 32.108 31.700 -0.255 0.000 0.876 176 K N 2.000 122.124 120.400 -0.460 0.000 2.507 176 K HA 0.531 5.127 4.320 0.461 0.000 0.252 176 K C -1.066 175.304 176.600 -0.383 0.000 0.943 176 K CA -0.341 55.776 56.287 -0.283 0.000 0.808 176 K CB 0.726 33.150 32.500 -0.127 0.000 1.142 176 K HN 0.227 nan 8.250 nan 0.000 0.426 190 I N 1.009 121.565 120.570 -0.024 0.000 2.286 190 I HA -0.207 4.239 4.170 0.461 0.000 0.248 190 I C 2.407 178.501 176.117 -0.038 0.000 1.115 190 I CA 1.648 62.932 61.300 -0.025 0.000 1.392 190 I CB -1.143 36.850 38.000 -0.011 0.000 1.065 190 I HN 0.720 nan 8.210 nan 0.000 0.418 191 S N 0.284 115.964 115.700 -0.034 0.000 2.402 191 S HA -0.166 4.581 4.470 0.461 0.000 0.229 191 S C 1.613 176.173 174.600 -0.068 0.000 1.021 191 S CA 1.104 59.286 58.200 -0.030 0.000 0.974 191 S CB -0.271 62.926 63.200 -0.004 0.000 0.800 191 S HN 0.319 nan 8.310 nan 0.000 0.484 192 D N 1.869 122.180 120.400 -0.147 0.000 2.144 192 D HA -0.062 4.855 4.640 0.461 0.000 0.199 192 D C 1.910 177.942 176.300 -0.446 0.000 0.984 192 D CA 1.319 55.054 54.000 -0.441 0.000 0.834 192 D CB -0.289 40.189 40.800 -0.537 0.000 0.955 192 D HN 0.645 nan 8.370 nan 0.000 0.465 193 K N 0.387 120.653 120.400 -0.222 0.000 2.103 193 K HA -0.038 4.559 4.320 0.461 0.000 0.204 193 K C 2.110 178.672 176.600 -0.063 0.000 1.052 193 K CA 0.669 56.882 56.287 -0.124 0.000 0.945 193 K CB -0.080 32.385 32.500 -0.059 0.000 0.722 193 K HN 0.049 nan 8.250 nan 0.000 0.443 194 I N 1.230 121.770 120.570 -0.050 0.000 2.315 194 I HA -0.217 4.230 4.170 0.461 0.000 0.248 194 I C 1.980 178.075 176.117 -0.037 0.000 1.117 194 I CA 1.452 62.737 61.300 -0.025 0.000 1.404 194 I CB -0.250 37.747 38.000 -0.004 0.000 1.071 194 I HN 0.299 nan 8.210 nan 0.000 0.419 195 D N 0.899 121.289 120.400 -0.017 0.000 2.097 195 D HA -0.243 4.674 4.640 0.461 0.000 0.197 195 D C 2.263 178.612 176.300 0.082 0.000 0.984 195 D CA 1.320 55.355 54.000 0.057 0.000 0.826 195 D CB 0.033 40.946 40.800 0.189 0.000 0.973 195 D HN 0.109 nan 8.370 nan 0.000 0.460 196 K N 0.197 120.648 120.400 0.086 0.000 2.002 196 K HA -0.180 4.416 4.320 0.461 0.000 0.209 196 K C 1.766 178.389 176.600 0.038 0.000 1.048 196 K CA 1.265 57.623 56.287 0.119 0.000 0.930 196 K CB 0.019 32.582 32.500 0.104 0.000 0.714 196 K HN 0.045 nan 8.250 nan 0.000 0.438 197 E N 0.294 120.513 120.200 0.032 0.000 2.152 197 E HA -0.101 4.525 4.350 0.461 0.000 0.192 197 E C 2.076 178.692 176.600 0.026 0.000 0.983 197 E CA 1.693 58.140 56.400 0.078 0.000 0.818 197 E CB -0.361 29.408 29.700 0.115 0.000 0.758 197 E HN 0.632 nan 8.360 nan 0.000 0.467 198 T N -1.030 113.457 114.554 -0.112 0.000 2.904 198 T HA -0.069 4.557 4.350 0.461 0.000 0.267 198 T C 2.048 176.636 174.700 -0.187 0.000 1.059 198 T CA 0.953 62.839 62.100 -0.357 0.000 1.137 198 T CB -0.024 68.371 68.868 -0.788 0.000 0.879 198 T HN 0.039 nan 8.240 nan 0.000 0.467 199 R N 1.365 121.797 120.500 -0.113 0.000 2.070 199 R HA -0.046 4.571 4.340 0.461 0.000 0.233 199 R C 2.533 178.785 176.300 -0.081 0.000 1.137 199 R CA 1.513 57.565 56.100 -0.080 0.000 0.945 199 R CB -0.187 30.059 30.300 -0.089 0.000 0.845 199 R HN 0.362 nan 8.270 nan 0.000 0.430 200 K N 0.092 120.421 120.400 -0.118 0.000 2.032 200 K HA -0.141 4.456 4.320 0.461 0.000 0.209 200 K C 2.101 178.576 176.600 -0.208 0.000 1.048 200 K CA 1.909 58.026 56.287 -0.284 0.000 0.927 200 K CB -0.188 32.029 32.500 -0.471 0.000 0.712 200 K HN 0.213 nan 8.250 nan 0.000 0.441 201 I N 0.389 121.002 120.570 0.072 0.000 2.127 201 I HA -0.323 4.123 4.170 0.461 0.000 0.241 201 I C 2.196 178.498 176.117 0.307 0.000 1.075 201 I CA 1.088 62.584 61.300 0.327 0.000 1.334 201 I CB -0.395 37.880 38.000 0.458 0.000 1.040 201 I HN -0.037 nan 8.210 nan 0.000 0.405 202 V N 0.408 120.469 119.914 0.247 0.000 2.250 202 V HA -0.402 3.995 4.120 0.461 0.000 0.253 202 V C 2.589 178.753 176.094 0.117 0.000 1.065 202 V CA 2.527 64.926 62.300 0.165 0.000 1.039 202 V CB -0.739 31.160 31.823 0.127 0.000 0.647 202 V HN 0.416 nan 8.190 nan 0.000 0.446 203 S N -1.155 114.563 115.700 0.031 0.000 2.359 203 S HA -0.267 4.480 4.470 0.461 0.000 0.224 203 S C 1.988 176.596 174.600 0.013 0.000 1.035 203 S CA 1.807 59.999 58.200 -0.014 0.000 1.018 203 S CB -0.362 62.777 63.200 -0.103 0.000 0.876 203 S HN 0.664 nan 8.310 nan 0.000 0.448 204 E N 0.456 120.666 120.200 0.017 0.000 2.038 204 E HA -0.140 4.487 4.350 0.461 0.000 0.195 204 E C 1.720 178.372 176.600 0.086 0.000 1.000 204 E CA 1.528 57.965 56.400 0.060 0.000 0.803 204 E CB -0.467 29.336 29.700 0.172 0.000 0.750 204 E HN 0.631 nan 8.360 nan 0.000 0.448 205 Y N 0.275 120.597 120.300 0.037 0.000 2.097 205 Y HA -0.216 4.610 4.550 0.460 0.000 0.282 205 Y C 2.328 178.235 175.900 0.012 0.000 1.152 205 Y CA 1.802 59.916 58.100 0.023 0.000 1.136 205 Y CB -0.265 38.196 38.460 0.002 0.000 0.975 205 Y HN 0.073 nan 8.280 nan 0.000 0.498 206 I N -0.263 120.412 120.570 0.176 0.000 2.145 206 I HA -0.395 4.052 4.170 0.461 0.000 0.244 206 I C 2.189 178.337 176.117 0.052 0.000 1.075 206 I CA 1.440 62.797 61.300 0.094 0.000 1.332 206 I CB -0.320 37.719 38.000 0.064 0.000 1.033 206 I HN 0.189 nan 8.210 nan 0.000 0.410 207 K N -0.025 120.397 120.400 0.036 0.000 2.116 207 K HA 0.008 4.605 4.320 0.461 0.000 0.203 207 K C 2.283 178.887 176.600 0.007 0.000 1.052 207 K CA 0.836 57.133 56.287 0.017 0.000 0.952 207 K CB -0.553 31.953 32.500 0.009 0.000 0.729 207 K HN 0.103 nan 8.250 nan 0.000 0.446 208 S N 1.159 116.854 115.700 -0.008 0.000 2.353 208 S HA -0.097 4.649 4.470 0.461 0.000 0.222 208 S C 1.217 175.797 174.600 -0.033 0.000 1.035 208 S CA 1.396 59.572 58.200 -0.039 0.000 1.025 208 S CB 0.060 63.195 63.200 -0.109 0.000 0.902 208 S HN 0.121 nan 8.310 nan 0.000 0.440 209 K N 1.833 122.222 120.400 -0.019 0.000 2.504 209 K HA 0.155 4.752 4.320 0.461 0.000 0.199 209 K C -0.017 176.597 176.600 0.023 0.000 1.028 209 K CA -0.005 56.286 56.287 0.008 0.000 1.164 209 K CB -0.489 32.041 32.500 0.050 0.000 0.877 209 K HN 0.428 nan 8.250 nan 0.000 0.508 210 K N 1.092 121.502 120.400 0.017 0.000 3.585 210 K HA -0.219 4.378 4.320 0.461 0.000 0.272 210 K C -0.117 176.499 176.600 0.027 0.000 0.828 210 K CA 0.268 56.567 56.287 0.019 0.000 0.631 210 K CB -1.509 30.998 32.500 0.013 0.000 1.636 210 K HN 0.010 nan 8.250 nan 0.000 0.448 211 L N 1.889 123.136 121.223 0.039 0.000 2.506 211 L HA -0.067 4.549 4.340 0.461 0.000 0.281 211 L C 1.261 178.151 176.870 0.035 0.000 1.228 211 L CA 0.521 55.388 54.840 0.045 0.000 0.850 211 L CB 0.064 42.159 42.059 0.061 0.000 1.110 211 L HN 0.394 nan 8.230 nan 0.000 0.496 212 D N 2.055 122.475 120.400 0.034 0.000 2.411 212 D HA 0.105 5.022 4.640 0.461 0.000 0.251 212 D C 0.800 177.117 176.300 0.029 0.000 1.201 212 D CA -0.379 53.637 54.000 0.027 0.000 0.996 212 D CB 0.433 41.247 40.800 0.024 0.000 1.101 212 D HN 0.579 nan 8.370 nan 0.000 0.504 213 K N -0.057 120.357 120.400 0.023 0.000 2.209 213 K HA -0.187 4.410 4.320 0.461 0.000 0.204 213 K C 0.552 177.168 176.600 0.026 0.000 1.048 213 K CA 1.285 57.584 56.287 0.021 0.000 0.940 213 K CB -0.180 32.329 32.500 0.015 0.000 0.729 213 K HN 0.257 nan 8.250 nan 0.000 0.451 214 D N 0.869 121.287 120.400 0.030 0.000 2.123 214 D HA -0.044 4.872 4.640 0.461 0.000 0.200 214 D C 1.794 178.125 176.300 0.051 0.000 0.976 214 D CA 0.858 54.879 54.000 0.036 0.000 0.831 214 D CB 0.185 41.006 40.800 0.034 0.000 0.974 214 D HN 0.071 nan 8.370 nan 0.000 0.469 215 K N 0.420 120.855 120.400 0.058 0.000 2.097 215 K HA -0.023 4.574 4.320 0.461 0.000 0.205 215 K C 2.172 178.807 176.600 0.058 0.000 1.050 215 K CA 0.362 56.698 56.287 0.082 0.000 0.938 215 K CB -0.364 32.189 32.500 0.089 0.000 0.718 215 K HN 0.294 nan 8.250 nan 0.000 0.442 216 I N 1.240 121.835 120.570 0.043 0.000 2.091 216 I HA -0.367 4.079 4.170 0.461 0.000 0.239 216 I C 2.483 178.612 176.117 0.020 0.000 1.061 216 I CA 1.614 62.932 61.300 0.029 0.000 1.317 216 I CB -0.427 37.587 38.000 0.025 0.000 1.031 216 I HN 0.145 nan 8.210 nan 0.000 0.401 217 K N 1.656 122.069 120.400 0.023 0.000 2.032 217 K HA -0.229 4.368 4.320 0.461 0.000 0.209 217 K C 1.806 178.414 176.600 0.012 0.000 1.048 217 K CA 1.859 58.157 56.287 0.019 0.000 0.927 217 K CB -0.302 32.211 32.500 0.023 0.000 0.712 217 K HN 0.342 nan 8.250 nan 0.000 0.441 218 E N -0.014 120.199 120.200 0.022 0.000 2.038 218 E HA -0.181 4.446 4.350 0.461 0.000 0.195 218 E C 2.040 178.576 176.600 -0.107 0.000 1.000 218 E CA 1.663 58.066 56.400 0.006 0.000 0.803 218 E CB -0.192 29.571 29.700 0.106 0.000 0.750 218 E HN 0.121 nan 8.360 nan 0.000 0.448 219 V N 0.855 120.702 119.914 -0.111 0.000 2.343 219 V HA -0.245 4.152 4.120 0.461 0.000 0.247 219 V C 2.325 178.377 176.094 -0.071 0.000 1.051 219 V CA 1.420 63.622 62.300 -0.163 0.000 1.036 219 V CB -0.310 31.455 31.823 -0.096 0.000 0.654 219 V HN 0.151 nan 8.190 nan 0.000 0.451 220 V N -0.423 119.479 119.914 -0.020 0.000 2.332 220 V HA -0.254 4.143 4.120 0.461 0.000 0.248 220 V C 2.480 178.582 176.094 0.013 0.000 1.055 220 V CA 2.054 64.360 62.300 0.010 0.000 1.038 220 V CB -0.623 31.209 31.823 0.014 0.000 0.651 220 V HN 0.515 nan 8.190 nan 0.000 0.450 221 E N -0.331 119.866 120.200 -0.004 0.000 2.152 221 E HA -0.124 4.503 4.350 0.461 0.000 0.192 221 E C 1.848 178.448 176.600 0.001 0.000 0.983 221 E CA 0.519 56.922 56.400 0.006 0.000 0.818 221 E CB -0.417 29.288 29.700 0.008 0.000 0.758 221 E HN 0.399 nan 8.360 nan 0.000 0.467 222 L N 1.060 122.242 121.223 -0.067 0.000 2.012 222 L HA -0.195 4.421 4.340 0.461 0.000 0.210 222 L C 2.287 179.216 176.870 0.099 0.000 1.073 222 L CA 1.941 56.732 54.840 -0.082 0.000 0.748 222 L CB -0.461 41.399 42.059 -0.331 0.000 0.891 222 L HN 0.027 nan 8.230 nan 0.000 0.431 223 R N -0.464 120.120 120.500 0.140 0.000 2.080 223 R HA -0.221 4.395 4.340 0.461 0.000 0.236 223 R C 2.467 178.863 176.300 0.160 0.000 1.137 223 R CA 1.899 58.123 56.100 0.207 0.000 0.943 223 R CB -0.364 29.995 30.300 0.098 0.000 0.846 223 R HN 0.332 nan 8.270 nan 0.000 0.431 224 K N 0.629 121.086 120.400 0.095 0.000 2.032 224 K HA -0.254 4.343 4.320 0.461 0.000 0.218 224 K C 1.854 178.509 176.600 0.092 0.000 1.054 224 K CA 2.507 58.841 56.287 0.077 0.000 0.941 224 K CB -0.186 32.347 32.500 0.054 0.000 0.720 224 K HN 0.390 nan 8.250 nan 0.000 0.449 225 E N -0.532 119.729 120.200 0.101 0.000 2.085 225 E HA -0.204 4.423 4.350 0.461 0.000 0.194 225 E C 1.904 178.580 176.600 0.126 0.000 0.994 225 E CA 1.457 57.914 56.400 0.095 0.000 0.801 225 E CB -0.284 29.471 29.700 0.091 0.000 0.743 225 E HN 0.369 nan 8.360 nan 0.000 0.453 226 F N 1.359 121.333 119.950 0.040 0.000 2.146 226 F HA -0.107 4.696 4.527 0.460 0.000 0.298 226 F C 1.838 177.650 175.800 0.021 0.000 1.096 226 F CA 1.111 59.146 58.000 0.058 0.000 1.275 226 F CB 0.041 39.130 39.000 0.149 0.000 1.008 226 F HN -0.098 nan 8.300 nan 0.000 0.480 227 L N 0.226 121.495 121.223 0.077 0.000 2.083 227 L HA -0.215 4.401 4.340 0.461 0.000 0.209 227 L C 2.471 179.287 176.870 -0.089 0.000 1.083 227 L CA 1.285 56.095 54.840 -0.050 0.000 0.752 227 L CB -0.770 41.305 42.059 0.027 0.000 0.899 227 L HN 0.080 nan 8.230 nan 0.000 0.433 228 K N 0.461 120.835 120.400 -0.043 0.000 2.074 228 K HA -0.215 4.381 4.320 0.461 0.000 0.209 228 K C 2.130 178.681 176.600 -0.080 0.000 1.048 228 K CA 1.540 57.803 56.287 -0.040 0.000 0.926 228 K CB -0.049 32.445 32.500 -0.011 0.000 0.713 228 K HN 0.345 nan 8.250 nan 0.000 0.444 229 K N 0.286 120.607 120.400 -0.133 0.000 2.103 229 K HA -0.041 4.556 4.320 0.461 0.000 0.204 229 K C 2.147 178.628 176.600 -0.198 0.000 1.052 229 K CA 0.876 57.069 56.287 -0.156 0.000 0.945 229 K CB -0.037 32.355 32.500 -0.180 0.000 0.722 229 K HN 0.073 nan 8.250 nan 0.000 0.443 230 I N 1.437 121.829 120.570 -0.297 0.000 2.286 230 I HA -0.258 4.188 4.170 0.461 0.000 0.245 230 I C 2.051 178.087 176.117 -0.135 0.000 1.104 230 I CA 1.265 62.410 61.300 -0.258 0.000 1.397 230 I CB 0.017 37.801 38.000 -0.360 0.000 1.072 230 I HN 0.086 nan 8.210 nan 0.000 0.417 231 K N 0.622 120.960 120.400 -0.104 0.000 1.987 231 K HA -0.172 4.424 4.320 0.461 0.000 0.216 231 K C 1.080 177.647 176.600 -0.054 0.000 1.051 231 K CA 1.384 57.635 56.287 -0.060 0.000 0.942 231 K CB -0.203 32.273 32.500 -0.039 0.000 0.722 231 K HN 0.138 nan 8.250 nan 0.000 0.444 237 D N 1.815 122.222 120.400 0.012 0.000 2.462 237 D HA 0.801 5.717 4.640 0.461 0.000 0.245 237 D C 0.964 177.280 176.300 0.027 0.000 1.122 237 D CA 0.276 54.286 54.000 0.017 0.000 0.864 237 D CB 1.682 42.493 40.800 0.018 0.000 1.098 237 D HN 1.150 nan 8.370 nan 0.000 0.541 238 A N 4.098 126.932 122.820 0.022 0.000 1.896 238 A HA -0.297 4.299 4.320 0.461 0.000 0.220 238 A C 1.715 179.325 177.584 0.044 0.000 1.206 238 A CA 2.045 54.099 52.037 0.029 0.000 0.647 238 A CB -0.578 18.433 19.000 0.018 0.000 0.828 238 A HN 0.686 nan 8.150 nan 0.000 0.455 239 D N -1.190 119.231 120.400 0.036 0.000 2.104 239 D HA -0.158 4.759 4.640 0.461 0.000 0.194 239 D C 2.115 178.446 176.300 0.051 0.000 0.994 239 D CA 1.303 55.325 54.000 0.037 0.000 0.830 239 D CB -0.358 40.456 40.800 0.023 0.000 0.959 239 D HN 0.333 nan 8.370 nan 0.000 0.452 240 R N 1.047 121.579 120.500 0.053 0.000 2.115 240 R HA -0.046 4.571 4.340 0.461 0.000 0.226 240 R C 2.225 178.589 176.300 0.106 0.000 1.100 240 R CA 0.336 56.475 56.100 0.065 0.000 0.980 240 R CB -0.519 29.812 30.300 0.051 0.000 0.875 240 R HN 0.075 nan 8.270 nan 0.000 0.445 241 V N 1.782 121.767 119.914 0.119 0.000 2.324 241 V HA -0.292 4.104 4.120 0.461 0.000 0.250 241 V C 2.460 178.703 176.094 0.249 0.000 1.060 241 V CA 1.838 64.257 62.300 0.200 0.000 1.042 241 V CB -0.473 31.435 31.823 0.141 0.000 0.650 241 V HN 0.267 nan 8.190 nan 0.000 0.450 242 L N -0.216 121.104 121.223 0.161 0.000 2.156 242 L HA -0.143 4.474 4.340 0.461 0.000 0.208 242 L C 2.538 179.501 176.870 0.155 0.000 1.095 242 L CA 1.801 56.738 54.840 0.162 0.000 0.770 242 L CB -0.669 41.458 42.059 0.113 0.000 0.914 242 L HN 0.341 nan 8.230 nan 0.000 0.439 243 K N 1.014 121.479 120.400 0.108 0.000 2.057 243 K HA -0.257 4.340 4.320 0.461 0.000 0.206 243 K C 2.056 178.696 176.600 0.066 0.000 1.050 243 K CA 1.786 58.115 56.287 0.070 0.000 0.935 243 K CB -0.018 32.510 32.500 0.048 0.000 0.715 243 K HN 0.270 nan 8.250 nan 0.000 0.439 244 E N -0.090 120.176 120.200 0.110 0.000 2.085 244 E HA -0.232 4.395 4.350 0.461 0.000 0.194 244 E C 1.833 178.438 176.600 0.007 0.000 0.994 244 E CA 1.346 57.812 56.400 0.111 0.000 0.801 244 E CB -0.321 29.519 29.700 0.234 0.000 0.743 244 E HN 0.403 nan 8.360 nan 0.000 0.453 245 F N 1.656 121.489 119.950 -0.195 0.000 2.126 245 F HA -0.156 4.649 4.527 0.462 0.000 0.299 245 F C 1.790 177.374 175.800 -0.361 0.000 1.096 245 F CA 1.824 59.504 58.000 -0.534 0.000 1.255 245 F CB -0.044 38.621 39.000 -0.558 0.000 0.997 245 F HN -0.050 nan 8.300 nan 0.000 0.479 246 K N -0.163 120.094 120.400 -0.239 0.000 2.026 246 K HA -0.175 4.421 4.320 0.461 0.000 0.208 246 K C 1.762 178.207 176.600 -0.258 0.000 1.048 246 K CA 1.579 57.707 56.287 -0.265 0.000 0.929 246 K CB -0.585 31.925 32.500 0.016 0.000 0.713 246 K HN 0.225 nan 8.250 nan 0.000 0.439 247 D N 1.479 121.791 120.400 -0.148 0.000 2.126 247 D HA -0.193 4.724 4.640 0.461 0.000 0.190 247 D C 1.931 178.133 176.300 -0.163 0.000 1.001 247 D CA 0.998 54.936 54.000 -0.104 0.000 0.841 247 D CB -0.398 40.377 40.800 -0.043 0.000 0.949 247 D HN 0.022 nan 8.370 nan 0.000 0.446 248 L N 0.961 122.031 121.223 -0.256 0.000 1.990 248 L HA -0.172 4.445 4.340 0.461 0.000 0.213 248 L C 2.336 179.004 176.870 -0.336 0.000 1.072 248 L CA 1.511 56.187 54.840 -0.274 0.000 0.755 248 L CB -0.845 40.980 42.059 -0.391 0.000 0.889 248 L HN 0.063 nan 8.230 nan 0.000 0.432 249 L N -0.499 120.344 121.223 -0.633 0.000 1.990 249 L HA -0.323 4.293 4.340 0.461 0.000 0.213 249 L C 2.314 179.037 176.870 -0.244 0.000 1.072 249 L CA 2.263 56.720 54.840 -0.638 0.000 0.755 249 L CB -0.798 40.517 42.059 -1.240 0.000 0.889 249 L HN 0.499 nan 8.230 nan 0.000 0.432 250 N N -0.768 117.841 118.700 -0.152 0.000 2.018 250 N HA -0.213 4.803 4.740 0.461 0.000 0.196 250 N C 1.838 177.357 175.510 0.016 0.000 1.043 250 N CA 1.692 54.753 53.050 0.018 0.000 0.856 250 N CB -0.170 38.337 38.487 0.034 0.000 1.042 250 N HN 0.164 nan 8.380 nan 0.000 0.423 251 S N -0.518 115.177 115.700 -0.008 0.000 2.402 251 S HA -0.149 4.598 4.470 0.461 0.000 0.233 251 S C 0.643 175.262 174.600 0.031 0.000 1.030 251 S CA 0.967 59.172 58.200 0.009 0.000 1.003 251 S CB -0.253 62.953 63.200 0.009 0.000 0.813 251 S HN 0.323 nan 8.310 nan 0.000 0.477 252 Y N 0.000 120.248 120.300 -0.087 0.000 2.660 252 Y HA 0.000 4.827 4.550 0.462 0.000 0.201 252 Y CA 0.000 58.056 58.100 -0.073 0.000 1.940 252 Y CB 0.000 38.394 38.460 -0.109 0.000 1.050 252 Y HN 0.000 nan 8.280 nan 0.000 0.758