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 3crw_1_1 DATA FIRST_RESID 9 DATA SEQUENCE EKLKDKVIEG LRNNFLVALN APTGSGKTLF SLLVSLEVKP KVLFVVRTHN DATA SEQUENCE EFYPIYRDLT KIREXXXITF SFLVGKPSSC LXXXXXXESE XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXNSLYK ADVIALTYPY DATA SEQUENCE FFIDRYREFI DIDLREYMIV IDEAHNLDKV NELEERSLSE ITIQMAIKQS DATA SEQUENCE KSEESRRILS KLLNQLREVV LPDEKYIKVE NVPKLSKEEL EILADDYEDI DATA SEQUENCE RKDSLKQXXX XKIHIGSILR FFSLLSIGSF IPFSYSKRLV IKNPEISYYL DATA SEQUENCE NLLNDNELSI ILMSGTLPPR EYMEKVWGIK RNMLYLDVER EIQKRVSGSY DATA SEQUENCE EcYIGVDVTS KYDMRSDNMW KRYADYLLKI YFQAKANVLV VFPSYEIMDR DATA SEQUENCE VMSRISLPKY VESEDSSVED LYSAISANNK VLIGSVGKGK LAEGIELRNN DATA SEQUENCE DRSLISDVVI VGIPYPPPDD YLKILAQRVS LKMNRENEEF LFKIPALVTI DATA SEQUENCE KQAIGRAIRD VNDKCNVWLL DKRFESLYWK KNLKcLNANK MKL 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.621 176.600 0.036 0.000 1.382 9 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 9 E CB 0.000 29.665 29.700 -0.058 0.000 0.812 10 K N 1.110 121.515 120.400 0.008 0.000 2.076 10 K HA 0.027 4.347 4.320 -0.000 0.000 0.204 10 K C 2.144 178.777 176.600 0.054 0.000 1.051 10 K CA 0.934 57.235 56.287 0.023 0.000 0.949 10 K CB 0.048 32.550 32.500 0.003 0.000 0.726 10 K HN 0.241 nan 8.250 nan 0.000 0.443 11 L N 2.314 123.563 121.223 0.043 0.000 2.010 11 L HA -0.282 4.058 4.340 -0.000 0.000 0.219 11 L C 2.438 179.475 176.870 0.279 0.000 1.077 11 L CA 2.166 57.070 54.840 0.108 0.000 0.773 11 L CB -1.750 40.304 42.059 -0.007 0.000 0.892 11 L HN 0.403 nan 8.230 nan 0.000 0.436 12 K N -0.377 120.294 120.400 0.451 0.000 2.351 12 K HA -0.264 4.056 4.320 -0.000 0.000 0.204 12 K C 1.336 178.017 176.600 0.135 0.000 1.041 12 K CA 2.001 58.523 56.287 0.392 0.000 0.935 12 K CB 0.019 32.722 32.500 0.338 0.000 0.734 12 K HN 0.496 nan 8.250 nan 0.000 0.486 13 D N -0.370 120.098 120.400 0.113 0.000 2.652 13 D HA -0.065 4.575 4.640 -0.000 0.000 0.261 13 D C 1.669 177.994 176.300 0.042 0.000 1.024 13 D CA 0.576 54.608 54.000 0.053 0.000 0.958 13 D CB -0.128 40.695 40.800 0.038 0.000 1.113 13 D HN 0.092 nan 8.370 nan 0.000 0.471 14 K N 1.422 121.850 120.400 0.047 0.000 2.228 14 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 14 K C 1.764 178.380 176.600 0.026 0.000 1.045 14 K CA 1.009 57.309 56.287 0.021 0.000 0.931 14 K CB -0.135 32.380 32.500 0.025 0.000 0.727 14 K HN -0.047 nan 8.250 nan 0.000 0.458 15 V N 0.298 120.255 119.914 0.072 0.000 2.341 15 V HA -0.104 4.016 4.120 -0.000 0.000 0.240 15 V C 2.133 178.242 176.094 0.025 0.000 1.035 15 V CA 1.556 63.897 62.300 0.069 0.000 1.033 15 V CB -0.319 31.581 31.823 0.128 0.000 0.678 15 V HN 0.262 nan 8.190 nan 0.000 0.464 16 I N 0.801 121.371 120.570 -0.000 0.000 2.315 16 I HA -0.255 3.914 4.170 -0.000 0.000 0.251 16 I C 2.686 178.807 176.117 0.006 0.000 1.125 16 I CA 1.874 63.165 61.300 -0.015 0.000 1.392 16 I CB -0.421 37.561 38.000 -0.029 0.000 1.065 16 I HN 0.491 nan 8.210 nan 0.000 0.424 17 E N 1.866 122.070 120.200 0.006 0.000 2.028 17 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 17 E C 2.200 178.805 176.600 0.008 0.000 0.988 17 E CA 1.843 58.244 56.400 0.002 0.000 0.799 17 E CB -0.491 29.199 29.700 -0.016 0.000 0.755 17 E HN 0.410 nan 8.360 nan 0.000 0.447 18 G N 2.008 110.803 108.800 -0.007 0.000 2.446 18 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 18 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 18 G C 1.940 176.916 174.900 0.128 0.000 1.168 18 G CA 1.086 46.193 45.100 0.010 0.000 0.771 18 G HN 0.261 nan 8.290 nan 0.000 0.551 19 L N -0.213 121.068 121.223 0.096 0.000 1.956 19 L HA -0.145 4.195 4.340 -0.000 0.000 0.216 19 L C 3.232 180.164 176.870 0.102 0.000 1.073 19 L CA 1.691 56.593 54.840 0.103 0.000 0.762 19 L CB -0.418 41.678 42.059 0.061 0.000 0.889 19 L HN 0.158 nan 8.230 nan 0.000 0.433 20 R N -0.309 120.234 120.500 0.072 0.000 2.117 20 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 20 R C 1.994 178.351 176.300 0.096 0.000 1.143 20 R CA 1.413 57.553 56.100 0.066 0.000 0.968 20 R CB -0.515 29.811 30.300 0.043 0.000 0.863 20 R HN 0.356 nan 8.270 nan 0.000 0.444 21 N N 0.807 119.582 118.700 0.126 0.000 2.609 21 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 21 N C 0.010 175.699 175.510 0.298 0.000 1.157 21 N CA 0.537 53.705 53.050 0.197 0.000 0.918 21 N CB -0.108 38.484 38.487 0.176 0.000 0.978 21 N HN 0.346 nan 8.380 nan 0.000 0.448 22 N N -1.425 117.410 118.700 0.225 0.000 2.878 22 N HA -0.216 4.524 4.740 -0.000 0.000 0.247 22 N C -1.044 174.579 175.510 0.187 0.000 1.021 22 N CA 0.009 53.161 53.050 0.170 0.000 0.873 22 N CB -1.211 37.328 38.487 0.087 0.000 1.128 22 N HN -0.015 nan 8.380 nan 0.000 0.571 23 F N 1.497 121.485 119.950 0.063 0.000 2.382 23 F HA 0.366 4.893 4.527 -0.000 0.000 0.331 23 F C 1.023 176.875 175.800 0.087 0.000 1.121 23 F CA -0.248 57.797 58.000 0.074 0.000 1.183 23 F CB 0.693 39.738 39.000 0.074 0.000 1.207 23 F HN -0.044 nan 8.300 nan 0.000 0.555 24 L N 3.173 124.546 121.223 0.251 0.000 2.380 24 L HA 0.383 4.723 4.340 -0.000 0.000 0.273 24 L C -0.923 176.088 176.870 0.235 0.000 1.138 24 L CA -0.403 54.565 54.840 0.212 0.000 0.832 24 L CB 0.826 43.001 42.059 0.193 0.000 1.124 24 L HN 0.255 nan 8.230 nan 0.000 0.454 25 V N 4.470 124.499 119.914 0.192 0.000 2.459 25 V HA 0.619 4.739 4.120 -0.000 0.000 0.295 25 V C 0.134 176.308 176.094 0.134 0.000 1.029 25 V CA -0.599 61.797 62.300 0.161 0.000 0.874 25 V CB 1.449 33.352 31.823 0.133 0.000 0.985 25 V HN 0.881 nan 8.190 nan 0.000 0.438 26 A N 5.505 128.373 122.820 0.080 0.000 2.342 26 A HA 0.895 5.215 4.320 -0.000 0.000 0.323 26 A C -1.061 176.431 177.584 -0.153 0.000 1.125 26 A CA -0.555 51.469 52.037 -0.022 0.000 0.785 26 A CB 1.245 20.198 19.000 -0.078 0.000 1.221 26 A HN 0.821 nan 8.150 nan 0.000 0.463 27 L N 2.516 123.676 121.223 -0.106 0.000 2.406 27 L HA 0.397 4.737 4.340 -0.000 0.000 0.272 27 L C -0.840 175.965 176.870 -0.107 0.000 0.980 27 L CA -0.692 54.089 54.840 -0.097 0.000 0.831 27 L CB 1.788 43.862 42.059 0.024 0.000 1.253 27 L HN 0.759 nan 8.230 nan 0.000 0.406 28 N N 3.970 122.579 118.700 -0.151 0.000 2.767 28 N HA 0.415 5.155 4.740 -0.000 0.000 0.238 28 N C -0.785 174.693 175.510 -0.054 0.000 1.083 28 N CA -0.096 52.904 53.050 -0.083 0.000 0.964 28 N CB 1.222 39.664 38.487 -0.074 0.000 1.252 28 N HN 0.606 nan 8.380 nan 0.000 0.512 29 A N 4.384 127.183 122.820 -0.034 0.000 2.271 29 A HA 0.562 4.882 4.320 -0.000 0.000 0.317 29 A C -2.273 175.298 177.584 -0.021 0.000 1.245 29 A CA -1.388 50.624 52.037 -0.041 0.000 0.857 29 A CB 0.837 19.809 19.000 -0.047 0.000 1.175 29 A HN 0.397 nan 8.150 nan 0.000 0.512 30 P HA 0.051 nan 4.420 nan 0.000 0.270 30 P C 0.156 177.452 177.300 -0.007 0.000 1.227 30 P CA 0.160 63.252 63.100 -0.014 0.000 0.788 30 P CB 0.210 31.899 31.700 -0.018 0.000 0.926 31 T N 0.853 115.409 114.554 0.003 0.000 2.923 31 T HA 0.174 4.524 4.350 -0.000 0.000 0.304 31 T C 1.121 175.824 174.700 0.006 0.000 1.044 31 T CA 1.792 63.897 62.100 0.009 0.000 1.141 31 T CB -0.887 67.991 68.868 0.016 0.000 1.023 31 T HN 0.830 nan 8.240 nan 0.000 0.533 32 G N 2.805 111.610 108.800 0.008 0.000 2.334 32 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.279 32 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.279 32 G C 0.628 175.525 174.900 -0.006 0.000 0.918 32 G CA 0.406 45.509 45.100 0.005 0.000 1.314 32 G HN 1.036 nan 8.290 nan 0.000 0.463 33 S N -0.608 115.084 115.700 -0.014 0.000 2.603 33 S HA 0.498 4.968 4.470 -0.000 0.000 0.232 33 S C 1.848 176.426 174.600 -0.037 0.000 1.016 33 S CA 0.849 59.030 58.200 -0.031 0.000 0.976 33 S CB 0.954 64.128 63.200 -0.044 0.000 0.921 33 S HN 2.337 nan 8.310 nan 0.000 0.516 34 G N 3.172 111.961 108.800 -0.019 0.000 2.213 34 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.226 34 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.226 34 G C 0.973 175.881 174.900 0.013 0.000 0.992 34 G CA 0.343 45.438 45.100 -0.007 0.000 0.632 34 G HN 0.572 nan 8.290 nan 0.000 0.511 35 K N 0.727 121.126 120.400 -0.001 0.000 2.008 35 K HA -0.341 3.979 4.320 -0.000 0.000 0.233 35 K C 1.819 178.466 176.600 0.078 0.000 0.945 35 K CA 2.946 59.251 56.287 0.029 0.000 1.024 35 K CB -2.032 30.471 32.500 0.006 0.000 0.687 35 K HN 0.797 nan 8.250 nan 0.000 0.545 36 T N 2.830 117.390 114.554 0.010 0.000 2.515 36 T HA -0.264 4.086 4.350 -0.000 0.000 0.246 36 T C 1.924 176.662 174.700 0.064 0.000 1.268 36 T CA 2.625 64.705 62.100 -0.033 0.000 1.136 36 T CB -0.804 68.030 68.868 -0.055 0.000 0.847 36 T HN 0.412 nan 8.240 nan 0.000 0.442 37 L N 0.591 121.861 121.223 0.079 0.000 2.021 37 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 37 L C 2.051 179.016 176.870 0.158 0.000 1.074 37 L CA 1.837 56.737 54.840 0.100 0.000 0.760 37 L CB -1.163 40.937 42.059 0.069 0.000 0.889 37 L HN 0.284 nan 8.230 nan 0.000 0.433 38 F N 0.792 120.752 119.950 0.016 0.000 2.024 38 F HA -0.373 4.154 4.527 0.000 0.000 0.296 38 F C 2.945 178.773 175.800 0.047 0.000 1.137 38 F CA 2.467 60.479 58.000 0.020 0.000 1.200 38 F CB -1.246 37.759 39.000 0.008 0.000 0.954 38 F HN 0.413 nan 8.300 nan 0.000 0.497 39 S N 0.438 116.152 115.700 0.024 0.000 2.402 39 S HA -0.243 4.227 4.470 -0.000 0.000 0.233 39 S C 2.028 176.649 174.600 0.034 0.000 1.030 39 S CA 1.364 59.540 58.200 -0.040 0.000 1.003 39 S CB -1.264 62.010 63.200 0.124 0.000 0.813 39 S HN 0.408 nan 8.310 nan 0.000 0.477 40 L N 1.828 123.130 121.223 0.131 0.000 1.955 40 L HA 0.010 4.350 4.340 -0.000 0.000 0.213 40 L C 2.442 179.302 176.870 -0.016 0.000 1.072 40 L CA 1.746 56.648 54.840 0.104 0.000 0.755 40 L CB -1.047 41.081 42.059 0.116 0.000 0.888 40 L HN 0.405 nan 8.230 nan 0.000 0.432 41 L N -0.880 120.320 121.223 -0.039 0.000 1.989 41 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 41 L C 2.570 179.367 176.870 -0.122 0.000 1.071 41 L CA 1.664 56.464 54.840 -0.068 0.000 0.749 41 L CB -1.125 40.908 42.059 -0.042 0.000 0.890 41 L HN 0.412 nan 8.230 nan 0.000 0.431 42 V N -4.389 115.384 119.914 -0.236 0.000 2.759 42 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 42 V C 2.282 178.284 176.094 -0.154 0.000 1.080 42 V CA 1.902 64.040 62.300 -0.269 0.000 1.101 42 V CB -0.241 31.253 31.823 -0.548 0.000 0.698 42 V HN 0.307 nan 8.190 nan 0.000 0.477 43 S N 0.584 116.221 115.700 -0.105 0.000 2.395 43 S HA 0.253 4.723 4.470 -0.000 0.000 0.225 43 S C 1.398 175.963 174.600 -0.057 0.000 1.027 43 S CA 0.974 59.142 58.200 -0.054 0.000 0.965 43 S CB -0.399 62.791 63.200 -0.017 0.000 0.812 43 S HN 0.592 nan 8.310 nan 0.000 0.482 44 L N 1.853 123.036 121.223 -0.067 0.000 2.855 44 L HA 0.193 4.533 4.340 -0.000 0.000 0.245 44 L C 0.672 177.509 176.870 -0.056 0.000 1.276 44 L CA 0.388 55.190 54.840 -0.063 0.000 1.118 44 L CB -0.148 41.872 42.059 -0.064 0.000 1.444 44 L HN 0.163 nan 8.230 nan 0.000 0.440 45 E N -1.274 118.894 120.200 -0.054 0.000 2.767 45 E HA 0.115 4.465 4.350 -0.000 0.000 0.192 45 E C 0.703 177.281 176.600 -0.036 0.000 0.938 45 E CA 0.285 56.658 56.400 -0.046 0.000 1.312 45 E CB 1.118 30.785 29.700 -0.056 0.000 1.072 45 E HN 0.215 nan 8.360 nan 0.000 0.511 46 V N -0.451 119.443 119.914 -0.033 0.000 3.245 46 V HA 0.283 4.403 4.120 -0.000 0.000 0.246 46 V C 0.224 176.311 176.094 -0.012 0.000 1.487 46 V CA 0.382 62.672 62.300 -0.016 0.000 1.154 46 V CB 1.322 33.139 31.823 -0.010 0.000 0.971 46 V HN -0.100 nan 8.190 nan 0.000 0.443 47 K N -0.421 119.964 120.400 -0.024 0.000 2.568 47 K HA 0.389 4.709 4.320 -0.000 0.000 0.273 47 K C -2.491 174.071 176.600 -0.064 0.000 0.951 47 K CA -1.454 54.813 56.287 -0.033 0.000 0.854 47 K CB 3.075 35.567 32.500 -0.013 0.000 1.424 47 K HN -0.235 nan 8.250 nan 0.000 0.427 48 P HA -0.177 nan 4.420 nan 0.000 0.199 48 P C -0.708 176.498 177.300 -0.158 0.000 1.085 48 P CA 1.227 64.255 63.100 -0.120 0.000 0.924 48 P CB 0.168 31.783 31.700 -0.142 0.000 0.736 49 K N -0.316 119.921 120.400 -0.272 0.000 2.258 49 K HA 0.340 4.660 4.320 -0.000 0.000 0.264 49 K C -0.684 175.832 176.600 -0.140 0.000 1.007 49 K CA -0.274 55.805 56.287 -0.346 0.000 0.941 49 K CB 0.486 32.402 32.500 -0.973 0.000 0.966 49 K HN -0.150 nan 8.250 nan 0.000 0.480 50 V N 3.389 123.288 119.914 -0.024 0.000 2.483 50 V HA 0.244 4.364 4.120 -0.000 0.000 0.297 50 V C -0.990 175.117 176.094 0.021 0.000 1.027 50 V CA -0.982 61.310 62.300 -0.012 0.000 0.855 50 V CB 1.396 33.104 31.823 -0.192 0.000 0.995 50 V HN 0.526 nan 8.190 nan 0.000 0.424 51 L N 5.344 126.626 121.223 0.099 0.000 2.309 51 L HA 0.668 5.008 4.340 -0.000 0.000 0.282 51 L C -1.129 175.817 176.870 0.126 0.000 1.036 51 L CA 0.111 54.972 54.840 0.036 0.000 0.806 51 L CB 1.119 43.161 42.059 -0.028 0.000 1.220 51 L HN 0.523 nan 8.230 nan 0.000 0.429 52 F N 5.129 125.087 119.950 0.013 0.000 2.403 52 F HA 0.466 4.993 4.527 0.000 0.000 0.355 52 F C -0.459 175.316 175.800 -0.040 0.000 1.119 52 F CA -1.216 56.783 58.000 -0.002 0.000 1.007 52 F CB 1.945 40.996 39.000 0.085 0.000 1.194 52 F HN 0.143 nan 8.300 nan 0.000 0.443 53 V N 5.476 125.385 119.914 -0.010 0.000 2.333 53 V HA 0.353 4.473 4.120 -0.000 0.000 0.274 53 V C -0.113 175.804 176.094 -0.294 0.000 1.028 53 V CA -0.684 61.503 62.300 -0.188 0.000 0.851 53 V CB 1.116 32.647 31.823 -0.486 0.000 1.000 53 V HN 0.514 nan 8.190 nan 0.000 0.456 54 V N 3.216 122.968 119.914 -0.269 0.000 2.919 54 V HA 0.670 4.790 4.120 -0.000 0.000 0.316 54 V C 1.133 176.879 176.094 -0.579 0.000 1.077 54 V CA -0.823 61.250 62.300 -0.379 0.000 0.977 54 V CB 1.998 33.737 31.823 -0.140 0.000 1.039 54 V HN 0.579 nan 8.190 nan 0.000 0.441 55 R N 1.640 121.873 120.500 -0.444 0.000 2.103 55 R HA 0.054 4.394 4.340 -0.000 0.000 0.234 55 R C 1.089 177.313 176.300 -0.127 0.000 1.132 55 R CA 2.162 58.191 56.100 -0.119 0.000 0.925 55 R CB -0.950 29.379 30.300 0.049 0.000 0.842 55 R HN 1.067 nan 8.270 nan 0.000 0.430 56 T N -3.117 111.298 114.554 -0.232 0.000 2.804 56 T HA 0.293 4.643 4.350 -0.000 0.000 0.290 56 T C 0.411 174.748 174.700 -0.606 0.000 1.099 56 T CA -0.834 61.035 62.100 -0.384 0.000 1.011 56 T CB 1.050 69.798 68.868 -0.201 0.000 1.291 56 T HN 0.141 nan 8.240 nan 0.000 0.523 57 H N 0.790 119.621 119.070 -0.397 0.000 2.518 57 H HA -0.040 4.516 4.556 0.000 0.000 0.289 57 H C 1.628 176.645 175.328 -0.519 0.000 1.051 57 H CA 1.029 56.647 56.048 -0.718 0.000 1.280 57 H CB -0.200 29.396 29.762 -0.278 0.000 1.380 57 H HN 0.478 nan 8.280 nan 0.000 0.566 58 N N 1.643 120.234 118.700 -0.183 0.000 2.062 58 N HA -0.134 4.606 4.740 -0.000 0.000 0.191 58 N C 1.667 177.188 175.510 0.019 0.000 1.042 58 N CA 0.752 53.777 53.050 -0.042 0.000 0.845 58 N CB -0.489 37.983 38.487 -0.024 0.000 1.024 58 N HN 0.260 nan 8.380 nan 0.000 0.424 59 E N 0.935 121.111 120.200 -0.039 0.000 2.352 59 E HA -0.123 4.227 4.350 -0.000 0.000 0.203 59 E C 1.599 178.349 176.600 0.250 0.000 1.024 59 E CA 0.528 56.960 56.400 0.055 0.000 0.842 59 E CB -0.770 28.917 29.700 -0.021 0.000 0.753 59 E HN 0.493 nan 8.360 nan 0.000 0.508 60 F N -1.201 118.859 119.950 0.183 0.000 2.236 60 F HA -0.289 4.238 4.527 -0.000 0.000 0.302 60 F C 1.931 177.883 175.800 0.254 0.000 1.073 60 F CA 0.415 58.573 58.000 0.264 0.000 1.336 60 F CB -0.147 39.054 39.000 0.334 0.000 1.040 60 F HN 0.137 nan 8.300 nan 0.000 0.507 61 Y N 1.440 121.912 120.300 0.287 0.000 2.153 61 Y HA -0.069 4.481 4.550 -0.000 0.000 0.289 61 Y C -0.555 175.434 175.900 0.149 0.000 1.127 61 Y CA 0.640 58.867 58.100 0.212 0.000 1.131 61 Y CB -1.851 36.702 38.460 0.154 0.000 0.995 61 Y HN -0.165 nan 8.280 nan 0.000 0.505 62 P HA -0.163 nan 4.420 nan 0.000 0.231 62 P C 1.107 178.402 177.300 -0.009 0.000 1.154 62 P CA 1.524 64.653 63.100 0.049 0.000 0.762 62 P CB -0.199 31.538 31.700 0.062 0.000 0.790 63 I N -1.480 119.096 120.570 0.009 0.000 2.641 63 I HA -0.179 3.991 4.170 -0.000 0.000 0.232 63 I C 2.592 178.563 176.117 -0.244 0.000 1.060 63 I CA 0.507 61.783 61.300 -0.041 0.000 1.417 63 I CB -1.206 36.749 38.000 -0.074 0.000 1.227 63 I HN -0.164 nan 8.210 nan 0.000 0.434 64 Y N 2.346 122.338 120.300 -0.513 0.000 2.144 64 Y HA -0.402 4.148 4.550 -0.000 0.000 0.277 64 Y C 2.714 178.401 175.900 -0.355 0.000 1.229 64 Y CA 2.328 60.137 58.100 -0.485 0.000 1.144 64 Y CB -0.575 37.671 38.460 -0.357 0.000 0.953 64 Y HN 0.041 nan 8.280 nan 0.000 0.515 65 R N 0.125 120.272 120.500 -0.588 0.000 2.082 65 R HA -0.167 4.173 4.340 -0.000 0.000 0.228 65 R C 1.813 177.892 176.300 -0.369 0.000 1.140 65 R CA 2.145 57.903 56.100 -0.569 0.000 0.920 65 R CB -0.539 29.534 30.300 -0.377 0.000 0.828 65 R HN 0.340 nan 8.270 nan 0.000 0.430 66 D N 0.498 120.766 120.400 -0.221 0.000 2.311 66 D HA -0.147 4.493 4.640 -0.000 0.000 0.212 66 D C 1.633 177.848 176.300 -0.142 0.000 0.972 66 D CA 0.647 54.568 54.000 -0.131 0.000 0.887 66 D CB -0.042 40.729 40.800 -0.047 0.000 0.915 66 D HN 0.204 nan 8.370 nan 0.000 0.497 67 L N 0.132 121.226 121.223 -0.215 0.000 2.127 67 L HA 0.007 4.347 4.340 -0.000 0.000 0.203 67 L C 2.026 178.767 176.870 -0.215 0.000 1.080 67 L CA 1.450 56.168 54.840 -0.204 0.000 0.768 67 L CB -0.739 41.159 42.059 -0.267 0.000 0.924 67 L HN -0.145 nan 8.230 nan 0.000 0.444 68 T N -0.254 114.094 114.554 -0.343 0.000 2.881 68 T HA -0.119 4.231 4.350 -0.000 0.000 0.270 68 T C 1.233 175.815 174.700 -0.196 0.000 1.068 68 T CA 0.890 62.808 62.100 -0.305 0.000 1.131 68 T CB -0.187 68.362 68.868 -0.532 0.000 0.871 68 T HN 0.032 nan 8.240 nan 0.000 0.479 69 K N 2.016 122.303 120.400 -0.188 0.000 3.192 69 K HA 0.209 4.529 4.320 -0.000 0.000 0.269 69 K C -0.777 175.771 176.600 -0.086 0.000 1.270 69 K CA 0.040 56.255 56.287 -0.121 0.000 1.249 69 K CB -0.435 31.997 32.500 -0.112 0.000 1.528 69 K HN 0.296 nan 8.250 nan 0.000 0.360 70 I N 1.058 121.580 120.570 -0.080 0.000 2.499 70 I HA 0.252 4.422 4.170 -0.000 0.000 0.288 70 I C 1.345 177.434 176.117 -0.047 0.000 1.048 70 I CA -0.751 60.513 61.300 -0.059 0.000 1.062 70 I CB 1.687 39.650 38.000 -0.062 0.000 1.238 70 I HN 0.135 nan 8.210 nan 0.000 0.426 71 R N 3.248 123.726 120.500 -0.037 0.000 2.325 71 R HA -0.139 4.201 4.340 -0.000 0.000 0.208 71 R C 0.741 177.023 176.300 -0.029 0.000 1.043 71 R CA 1.332 57.413 56.100 -0.030 0.000 0.829 71 R CB -0.351 29.934 30.300 -0.025 0.000 0.763 71 R HN 0.729 nan 8.270 nan 0.000 0.446 77 T N -1.038 113.518 114.554 0.004 0.000 2.743 77 T HA 0.531 4.881 4.350 -0.000 0.000 0.293 77 T C -0.540 174.195 174.700 0.057 0.000 0.945 77 T CA -0.322 61.789 62.100 0.018 0.000 1.030 77 T CB 1.693 70.541 68.868 -0.034 0.000 0.912 77 T HN 0.142 nan 8.240 nan 0.000 0.483 78 F N 2.514 122.418 119.950 -0.076 0.000 2.378 78 F HA 0.624 5.151 4.527 -0.000 0.000 0.325 78 F C 0.369 176.059 175.800 -0.183 0.000 1.097 78 F CA -1.075 56.865 58.000 -0.099 0.000 1.079 78 F CB 1.715 40.705 39.000 -0.017 0.000 1.240 78 F HN 0.645 nan 8.300 nan 0.000 0.519 79 S N 6.309 121.258 115.700 -1.251 0.000 2.496 79 S HA 0.377 4.847 4.470 -0.000 0.000 0.221 79 S C -0.643 173.064 174.600 -1.489 0.000 1.260 79 S CA -0.791 56.700 58.200 -1.181 0.000 1.181 79 S CB -0.759 62.023 63.200 -0.696 0.000 1.136 79 S HN 0.522 nan 8.310 nan 0.000 0.467 80 F N 2.955 122.106 119.950 -1.331 0.000 2.579 80 F HA 0.638 5.165 4.527 -0.000 0.000 0.311 80 F C -0.249 175.195 175.800 -0.593 0.000 1.272 80 F CA -0.907 56.492 58.000 -1.003 0.000 1.335 80 F CB 0.245 38.960 39.000 -0.475 0.000 1.191 80 F HN 0.399 nan 8.300 nan 0.000 0.575 81 L N 2.306 123.550 121.223 0.036 0.000 2.845 81 L HA 0.451 4.791 4.340 -0.000 0.000 0.253 81 L C -1.254 175.847 176.870 0.385 0.000 0.959 81 L CA -0.763 54.152 54.840 0.125 0.000 1.001 81 L CB 1.134 43.102 42.059 -0.152 0.000 1.374 81 L HN 0.880 nan 8.230 nan 0.000 0.469 82 V N 1.847 121.911 119.914 0.250 0.000 2.686 82 V HA 0.855 4.975 4.120 -0.000 0.000 0.295 82 V C 1.115 177.197 176.094 -0.020 0.000 1.057 82 V CA 0.274 62.590 62.300 0.027 0.000 1.012 82 V CB 1.121 32.881 31.823 -0.105 0.000 1.006 82 V HN 0.795 nan 8.190 nan 0.000 0.477 83 G N 1.969 110.718 108.800 -0.085 0.000 2.614 83 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.229 83 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.229 83 G C 0.708 175.706 174.900 0.163 0.000 1.232 83 G CA 0.229 45.477 45.100 0.247 0.000 0.857 83 G HN 1.028 nan 8.290 nan 0.000 0.560 84 K N 1.613 122.172 120.400 0.265 0.000 2.147 84 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 84 K C 0.229 176.911 176.600 0.136 0.000 1.049 84 K CA 1.737 58.128 56.287 0.173 0.000 0.936 84 K CB -0.787 31.861 32.500 0.248 0.000 0.722 84 K HN 0.464 nan 8.250 nan 0.000 0.446 85 P HA -0.057 nan 4.420 nan 0.000 0.215 85 P C 0.724 178.059 177.300 0.059 0.000 1.157 85 P CA 0.917 64.081 63.100 0.106 0.000 0.859 85 P CB -0.091 31.682 31.700 0.122 0.000 0.786 86 S N -0.665 115.054 115.700 0.032 0.000 3.864 86 S HA 0.268 4.738 4.470 -0.000 0.000 0.202 86 S C 0.677 175.266 174.600 -0.017 0.000 1.402 86 S CA -0.091 58.103 58.200 -0.011 0.000 1.072 86 S CB -1.275 61.885 63.200 -0.066 0.000 1.383 86 S HN 0.040 nan 8.310 nan 0.000 0.458 87 S N -0.281 115.424 115.700 0.008 0.000 2.221 87 S HA 0.086 4.556 4.470 -0.000 0.000 0.264 87 S C 0.266 174.877 174.600 0.018 0.000 0.971 87 S CA -0.366 57.839 58.200 0.009 0.000 1.397 87 S CB -0.274 62.934 63.200 0.014 0.000 1.050 87 S HN 0.591 nan 8.310 nan 0.000 0.507 88 C N 4.559 123.876 119.300 0.029 0.000 1.759 88 C HA 0.004 4.464 4.460 -0.000 0.000 0.462 88 C C 0.813 175.815 174.990 0.020 0.000 1.412 88 C CA 0.060 59.096 59.018 0.030 0.000 1.599 88 C CB -2.629 25.133 27.740 0.036 0.000 2.952 88 C HN 0.291 nan 8.230 nan 0.000 0.615 97 S N 1.089 116.933 115.700 0.239 0.000 2.641 97 S HA -0.081 4.389 4.470 -0.000 0.000 0.239 97 S C 0.622 175.356 174.600 0.224 0.000 0.972 97 S CA 0.844 59.212 58.200 0.280 0.000 0.954 97 S CB 0.116 63.570 63.200 0.423 0.000 0.767 97 S HN 0.321 nan 8.310 nan 0.000 0.539 145 S N 2.038 117.479 115.700 -0.431 0.000 3.544 145 S HA 0.137 4.607 4.470 -0.000 0.000 0.227 145 S C 1.363 175.558 174.600 -0.676 0.000 1.387 145 S CA -0.254 57.601 58.200 -0.576 0.000 1.182 145 S CB -0.176 62.811 63.200 -0.356 0.000 1.243 145 S HN 0.312 nan 8.310 nan 0.000 0.467 146 L N 1.501 122.221 121.223 -0.839 0.000 2.116 146 L HA 0.195 4.535 4.340 -0.000 0.000 0.200 146 L C 2.060 178.671 176.870 -0.433 0.000 1.084 146 L CA 1.271 55.772 54.840 -0.564 0.000 0.766 146 L CB -1.098 40.742 42.059 -0.364 0.000 0.930 146 L HN 0.564 nan 8.230 nan 0.000 0.453 147 Y N -0.424 119.835 120.300 -0.068 0.000 2.516 147 Y HA -0.188 4.361 4.550 -0.000 0.000 0.284 147 Y C 1.639 177.524 175.900 -0.026 0.000 1.166 147 Y CA 1.056 59.149 58.100 -0.012 0.000 1.350 147 Y CB -1.542 36.914 38.460 -0.007 0.000 0.967 147 Y HN 0.216 nan 8.280 nan 0.000 0.568 148 K N 0.710 121.032 120.400 -0.130 0.000 2.404 148 K HA 0.445 4.765 4.320 -0.000 0.000 0.194 148 K C 0.581 177.124 176.600 -0.096 0.000 1.023 148 K CA 0.330 56.573 56.287 -0.074 0.000 1.094 148 K CB 0.349 32.773 32.500 -0.127 0.000 0.841 148 K HN 0.283 nan 8.250 nan 0.000 0.523 149 A N 1.211 123.965 122.820 -0.109 0.000 2.304 149 A HA 0.196 4.516 4.320 -0.000 0.000 0.301 149 A C -0.057 177.497 177.584 -0.050 0.000 1.132 149 A CA -0.636 51.343 52.037 -0.097 0.000 0.819 149 A CB 0.608 19.511 19.000 -0.161 0.000 1.094 149 A HN -0.019 nan 8.150 nan 0.000 0.492 150 D N 0.233 120.603 120.400 -0.051 0.000 2.183 150 D HA 0.090 4.730 4.640 -0.000 0.000 0.205 150 D C 0.034 176.304 176.300 -0.051 0.000 0.962 150 D CA 1.420 55.377 54.000 -0.072 0.000 0.849 150 D CB 0.198 40.960 40.800 -0.063 0.000 0.978 150 D HN 0.197 nan 8.370 nan 0.000 0.488 151 V N 2.346 122.258 119.914 -0.003 0.000 2.482 151 V HA 0.345 4.465 4.120 -0.000 0.000 0.295 151 V C 0.051 176.210 176.094 0.108 0.000 1.026 151 V CA -0.862 61.441 62.300 0.005 0.000 0.856 151 V CB 1.936 33.718 31.823 -0.068 0.000 1.001 151 V HN 0.012 nan 8.190 nan 0.000 0.424 152 I N 2.041 122.639 120.570 0.047 0.000 2.982 152 I HA 1.068 5.238 4.170 -0.000 0.000 0.312 152 I C -0.171 175.990 176.117 0.073 0.000 1.041 152 I CA -0.917 60.344 61.300 -0.065 0.000 1.053 152 I CB 2.370 40.293 38.000 -0.128 0.000 1.248 152 I HN 0.587 nan 8.210 nan 0.000 0.471 153 A N 4.089 126.903 122.820 -0.010 0.000 2.408 153 A HA 0.807 5.127 4.320 -0.000 0.000 0.295 153 A C -1.081 176.593 177.584 0.151 0.000 1.040 153 A CA -0.501 51.648 52.037 0.186 0.000 0.707 153 A CB 1.117 20.300 19.000 0.306 0.000 1.235 153 A HN 0.739 nan 8.150 nan 0.000 0.418 154 L N 0.826 122.242 121.223 0.321 0.000 2.235 154 L HA 0.739 5.079 4.340 -0.000 0.000 0.260 154 L C 0.426 177.524 176.870 0.379 0.000 1.025 154 L CA -0.922 54.126 54.840 0.346 0.000 0.836 154 L CB 2.575 44.780 42.059 0.243 0.000 1.395 154 L HN 0.810 nan 8.230 nan 0.000 0.443 155 T N -3.626 111.171 114.554 0.404 0.000 2.925 155 T HA 0.324 4.674 4.350 -0.000 0.000 0.285 155 T C 0.822 175.650 174.700 0.213 0.000 1.021 155 T CA -0.571 61.633 62.100 0.174 0.000 1.042 155 T CB 1.156 70.089 68.868 0.108 0.000 1.037 155 T HN 0.339 nan 8.240 nan 0.000 0.481 156 Y N 2.210 122.585 120.300 0.125 0.000 2.065 156 Y HA -0.229 4.321 4.550 -0.000 0.000 0.251 156 Y C -0.180 175.824 175.900 0.173 0.000 1.258 156 Y CA 2.752 60.964 58.100 0.186 0.000 1.070 156 Y CB -2.268 36.284 38.460 0.153 0.000 0.880 156 Y HN 0.594 nan 8.280 nan 0.000 0.509 157 P HA -0.269 nan 4.420 nan 0.000 0.215 157 P C 1.174 178.402 177.300 -0.121 0.000 1.163 157 P CA 2.408 65.382 63.100 -0.210 0.000 0.894 157 P CB -0.589 30.672 31.700 -0.732 0.000 0.791 158 Y N -2.626 117.828 120.300 0.257 0.000 2.736 158 Y HA -0.070 4.480 4.550 -0.000 0.000 0.298 158 Y C 2.296 178.341 175.900 0.240 0.000 1.156 158 Y CA 0.701 59.006 58.100 0.341 0.000 1.384 158 Y CB -0.969 37.658 38.460 0.279 0.000 0.976 158 Y HN -0.001 nan 8.280 nan 0.000 0.556 159 F N -2.959 117.034 119.950 0.072 0.000 2.699 159 F HA 0.197 4.724 4.527 -0.000 0.000 0.295 159 F C 1.231 176.903 175.800 -0.214 0.000 1.052 159 F CA -0.028 57.891 58.000 -0.135 0.000 1.239 159 F CB -0.079 38.711 39.000 -0.349 0.000 1.018 159 F HN -0.111 nan 8.300 nan 0.000 0.627 160 F N 0.251 120.335 119.950 0.223 0.000 2.622 160 F HA 0.248 4.775 4.527 -0.000 0.000 0.288 160 F C 0.543 176.405 175.800 0.103 0.000 1.120 160 F CA -0.162 57.920 58.000 0.138 0.000 1.423 160 F CB 0.397 39.497 39.000 0.167 0.000 1.127 160 F HN -0.337 nan 8.300 nan 0.000 0.588 161 I N 1.868 122.577 120.570 0.231 0.000 2.347 161 I HA -0.075 4.095 4.170 -0.000 0.000 0.294 161 I C 1.348 177.579 176.117 0.190 0.000 1.090 161 I CA 0.049 61.469 61.300 0.199 0.000 1.314 161 I CB -0.157 37.872 38.000 0.048 0.000 1.423 161 I HN 0.233 nan 8.210 nan 0.000 0.503 162 D N 6.462 126.948 120.400 0.142 0.000 2.170 162 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 162 D C 1.511 177.869 176.300 0.096 0.000 1.004 162 D CA 1.652 55.691 54.000 0.066 0.000 0.860 162 D CB 0.421 41.224 40.800 0.006 0.000 0.931 162 D HN 0.552 nan 8.370 nan 0.000 0.448 163 R N -1.454 119.132 120.500 0.145 0.000 2.313 163 R HA -0.011 4.329 4.340 -0.000 0.000 0.199 163 R C 1.006 177.429 176.300 0.205 0.000 0.958 163 R CA 0.117 56.293 56.100 0.128 0.000 1.047 163 R CB 0.073 30.437 30.300 0.105 0.000 0.955 163 R HN 0.301 nan 8.270 nan 0.000 0.481 164 Y N -0.316 120.045 120.300 0.101 0.000 2.426 164 Y HA 0.210 4.760 4.550 0.000 0.000 0.249 164 Y C 2.209 178.253 175.900 0.240 0.000 1.103 164 Y CA -0.308 57.917 58.100 0.207 0.000 1.256 164 Y CB 0.457 38.965 38.460 0.080 0.000 1.208 164 Y HN -0.140 nan 8.280 nan 0.000 0.519 165 R N 0.870 121.531 120.500 0.268 0.000 2.062 165 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 165 R C 1.566 177.956 176.300 0.150 0.000 1.125 165 R CA 1.930 58.124 56.100 0.156 0.000 0.966 165 R CB 0.135 30.442 30.300 0.012 0.000 0.861 165 R HN 0.263 nan 8.270 nan 0.000 0.433 166 E N 0.290 120.566 120.200 0.127 0.000 2.204 166 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 166 E C 1.782 178.493 176.600 0.185 0.000 0.990 166 E CA 1.126 57.589 56.400 0.105 0.000 0.821 166 E CB -0.989 28.745 29.700 0.055 0.000 0.750 166 E HN 0.447 nan 8.360 nan 0.000 0.477 167 F N 1.100 121.067 119.950 0.028 0.000 2.095 167 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 167 F C 0.330 176.160 175.800 0.050 0.000 1.104 167 F CA 0.376 58.381 58.000 0.008 0.000 1.232 167 F CB 0.359 39.327 39.000 -0.053 0.000 0.987 167 F HN -0.060 nan 8.300 nan 0.000 0.475 168 I N 2.078 122.795 120.570 0.244 0.000 2.313 168 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 168 I C -0.664 175.509 176.117 0.094 0.000 1.091 168 I CA -0.516 60.849 61.300 0.108 0.000 1.216 168 I CB -0.386 37.668 38.000 0.090 0.000 1.434 168 I HN -0.022 nan 8.210 nan 0.000 0.487 169 D N 7.913 128.365 120.400 0.086 0.000 2.383 169 D HA 0.184 4.824 4.640 -0.000 0.000 0.275 169 D C -0.087 176.246 176.300 0.056 0.000 1.344 169 D CA 0.516 54.552 54.000 0.059 0.000 0.984 169 D CB 0.194 41.014 40.800 0.034 0.000 1.104 169 D HN 0.529 nan 8.370 nan 0.000 0.524 170 I N -0.177 120.415 120.570 0.037 0.000 2.769 170 I HA 0.445 4.615 4.170 -0.000 0.000 0.298 170 I C 0.165 176.309 176.117 0.045 0.000 1.128 170 I CA -0.967 60.348 61.300 0.025 0.000 1.031 170 I CB 2.215 40.160 38.000 -0.092 0.000 1.235 170 I HN -0.026 nan 8.210 nan 0.000 0.423 171 D N 2.945 123.421 120.400 0.126 0.000 2.197 171 D HA 0.136 4.776 4.640 -0.000 0.000 0.212 171 D C 1.625 178.003 176.300 0.130 0.000 0.963 171 D CA 1.799 55.877 54.000 0.130 0.000 0.864 171 D CB 0.313 41.215 40.800 0.170 0.000 1.009 171 D HN 0.835 nan 8.370 nan 0.000 0.479 172 L N -2.220 119.133 121.223 0.218 0.000 2.756 172 L HA -0.355 3.985 4.340 -0.000 0.000 0.430 172 L C 1.987 179.031 176.870 0.290 0.000 0.699 172 L CA 1.293 56.255 54.840 0.203 0.000 3.148 172 L CB -1.152 40.970 42.059 0.106 0.000 0.671 172 L HN 0.009 nan 8.230 nan 0.000 0.752 173 R N 0.885 121.509 120.500 0.207 0.000 2.083 173 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 173 R C 1.738 178.120 176.300 0.136 0.000 1.137 173 R CA 2.042 58.229 56.100 0.145 0.000 0.951 173 R CB -0.258 30.098 30.300 0.093 0.000 0.851 173 R HN 0.502 nan 8.270 nan 0.000 0.434 174 E N -0.761 119.518 120.200 0.132 0.000 2.401 174 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 174 E C -0.408 176.113 176.600 -0.132 0.000 1.023 174 E CA 0.629 57.002 56.400 -0.044 0.000 0.859 174 E CB 0.099 29.698 29.700 -0.168 0.000 0.780 174 E HN 0.288 nan 8.360 nan 0.000 0.523 175 Y N -0.341 119.977 120.300 0.029 0.000 2.457 175 Y HA 0.327 4.877 4.550 -0.000 0.000 0.333 175 Y C 0.115 176.034 175.900 0.033 0.000 1.119 175 Y CA -1.300 56.814 58.100 0.024 0.000 1.143 175 Y CB 0.934 39.416 38.460 0.037 0.000 1.230 175 Y HN -0.122 nan 8.280 nan 0.000 0.469 176 M N 3.740 123.447 119.600 0.179 0.000 2.069 176 M HA 0.432 4.912 4.480 -0.000 0.000 0.349 176 M C -1.588 174.792 176.300 0.134 0.000 1.194 176 M CA -0.266 55.104 55.300 0.117 0.000 1.081 176 M CB -0.403 32.231 32.600 0.057 0.000 1.500 176 M HN 0.473 nan 8.290 nan 0.000 0.438 177 I N 5.383 126.028 120.570 0.125 0.000 2.396 177 I HA 0.232 4.402 4.170 -0.000 0.000 0.289 177 I C -0.639 175.512 176.117 0.057 0.000 1.056 177 I CA -0.447 60.889 61.300 0.061 0.000 1.365 177 I CB 0.443 38.465 38.000 0.036 0.000 1.407 177 I HN 0.325 nan 8.210 nan 0.000 0.509 178 V N 8.294 128.266 119.914 0.098 0.000 2.349 178 V HA 0.370 4.490 4.120 -0.000 0.000 0.284 178 V C 0.093 176.172 176.094 -0.027 0.000 1.014 178 V CA -0.424 61.941 62.300 0.108 0.000 0.826 178 V CB 1.264 33.262 31.823 0.291 0.000 1.009 178 V HN 0.478 nan 8.190 nan 0.000 0.431 179 I N 3.795 124.326 120.570 -0.065 0.000 2.312 179 I HA 0.303 4.473 4.170 -0.000 0.000 0.291 179 I C 0.105 176.195 176.117 -0.045 0.000 1.031 179 I CA -0.095 61.151 61.300 -0.089 0.000 1.293 179 I CB 1.102 39.108 38.000 0.009 0.000 1.403 179 I HN 0.531 nan 8.210 nan 0.000 0.484 180 D N 6.224 126.549 120.400 -0.124 0.000 2.255 180 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 180 D C -0.010 176.295 176.300 0.008 0.000 1.078 180 D CA 0.183 54.129 54.000 -0.090 0.000 0.896 180 D CB 0.763 41.458 40.800 -0.175 0.000 1.194 180 D HN 0.371 nan 8.370 nan 0.000 0.429 181 E N 1.831 122.079 120.200 0.079 0.000 2.230 181 E HA -0.221 4.129 4.350 -0.000 0.000 0.206 181 E C 0.290 176.934 176.600 0.073 0.000 1.309 181 E CA 0.761 57.253 56.400 0.154 0.000 0.697 181 E CB -1.829 27.946 29.700 0.125 0.000 1.146 181 E HN 0.525 nan 8.360 nan 0.000 0.363 182 A N 1.067 124.000 122.820 0.189 0.000 2.259 182 A HA -0.166 4.154 4.320 -0.000 0.000 0.212 182 A C 1.516 179.261 177.584 0.269 0.000 1.178 182 A CA 1.181 53.345 52.037 0.212 0.000 0.734 182 A CB -0.752 18.418 19.000 0.283 0.000 0.774 182 A HN 0.573 nan 8.150 nan 0.000 0.481 183 H N -1.411 117.841 119.070 0.304 0.000 2.556 183 H HA 0.159 4.715 4.556 0.000 0.000 0.273 183 H C 0.252 175.724 175.328 0.240 0.000 1.030 183 H CA 0.636 56.889 56.048 0.342 0.000 1.156 183 H CB -0.250 29.641 29.762 0.215 0.000 1.326 183 H HN 0.445 nan 8.280 nan 0.000 0.609 184 N N 0.734 119.296 118.700 -0.230 0.000 2.205 184 N HA 0.091 4.831 4.740 -0.000 0.000 0.201 184 N C 1.647 176.921 175.510 -0.393 0.000 1.128 184 N CA -0.146 52.727 53.050 -0.294 0.000 0.867 184 N CB 0.691 38.942 38.487 -0.394 0.000 0.996 184 N HN 0.345 nan 8.380 nan 0.000 0.503 185 L N 0.632 121.591 121.223 -0.440 0.000 2.450 185 L HA -0.145 4.195 4.340 -0.000 0.000 0.224 185 L C 1.004 177.483 176.870 -0.652 0.000 1.149 185 L CA 1.161 55.514 54.840 -0.813 0.000 0.816 185 L CB -0.361 40.851 42.059 -1.411 0.000 0.932 185 L HN 0.024 nan 8.230 nan 0.000 0.449 186 D N -0.119 120.154 120.400 -0.213 0.000 2.106 186 D HA -0.102 4.538 4.640 -0.000 0.000 0.203 186 D C 1.553 177.788 176.300 -0.109 0.000 0.977 186 D CA 0.815 54.826 54.000 0.018 0.000 0.844 186 D CB 0.079 41.066 40.800 0.311 0.000 1.002 186 D HN -0.045 nan 8.370 nan 0.000 0.461 187 K N 1.111 121.430 120.400 -0.134 0.000 2.706 187 K HA 0.081 4.401 4.320 -0.000 0.000 0.217 187 K C 0.810 177.208 176.600 -0.336 0.000 1.019 187 K CA 0.035 56.214 56.287 -0.180 0.000 1.181 187 K CB 0.188 32.618 32.500 -0.118 0.000 0.940 187 K HN 0.120 nan 8.250 nan 0.000 0.491 188 V N 1.322 120.955 119.914 -0.468 0.000 2.951 188 V HA -0.222 3.898 4.120 -0.000 0.000 0.255 188 V C 1.806 177.481 176.094 -0.698 0.000 1.088 188 V CA 1.495 63.408 62.300 -0.646 0.000 1.109 188 V CB -0.511 30.789 31.823 -0.872 0.000 0.724 188 V HN 0.510 nan 8.190 nan 0.000 0.471 189 N N 0.508 118.854 118.700 -0.589 0.000 2.223 189 N HA -0.220 4.520 4.740 -0.000 0.000 0.185 189 N C 1.546 176.832 175.510 -0.373 0.000 1.016 189 N CA 1.501 54.181 53.050 -0.617 0.000 0.863 189 N CB -0.485 37.907 38.487 -0.158 0.000 0.983 189 N HN 0.501 nan 8.380 nan 0.000 0.429 190 E N 0.365 120.391 120.200 -0.290 0.000 2.147 190 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 190 E C 1.733 178.245 176.600 -0.146 0.000 1.005 190 E CA 1.204 57.490 56.400 -0.190 0.000 0.810 190 E CB -0.244 29.351 29.700 -0.176 0.000 0.736 190 E HN 0.464 nan 8.360 nan 0.000 0.460 191 L N 0.712 121.807 121.223 -0.212 0.000 1.951 191 L HA -0.268 4.072 4.340 -0.000 0.000 0.222 191 L C 2.419 179.252 176.870 -0.062 0.000 1.078 191 L CA 1.668 56.414 54.840 -0.156 0.000 0.778 191 L CB -0.552 41.378 42.059 -0.215 0.000 0.893 191 L HN 0.101 nan 8.230 nan 0.000 0.436 192 E N 0.115 120.313 120.200 -0.003 0.000 2.268 192 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 192 E C 0.551 177.295 176.600 0.239 0.000 0.995 192 E CA 0.159 56.663 56.400 0.173 0.000 0.836 192 E CB -0.138 29.835 29.700 0.456 0.000 0.763 192 E HN 0.567 nan 8.360 nan 0.000 0.491 193 E N 1.664 122.014 120.200 0.249 0.000 2.502 193 E HA -0.032 4.318 4.350 -0.000 0.000 0.261 193 E C 0.022 176.715 176.600 0.156 0.000 0.974 193 E CA 0.347 56.904 56.400 0.262 0.000 0.936 193 E CB 0.580 30.372 29.700 0.153 0.000 0.926 193 E HN -0.147 nan 8.360 nan 0.000 0.459 194 R N 1.436 122.036 120.500 0.167 0.000 2.892 194 R HA 0.565 4.905 4.340 -0.000 0.000 0.265 194 R C -0.882 175.644 176.300 0.377 0.000 1.025 194 R CA -0.815 55.407 56.100 0.203 0.000 0.982 194 R CB 2.079 32.468 30.300 0.149 0.000 1.185 194 R HN 0.878 nan 8.270 nan 0.000 0.484 195 S N 0.091 115.986 115.700 0.325 0.000 2.547 195 S HA 0.531 5.001 4.470 -0.000 0.000 0.270 195 S C -0.992 173.455 174.600 -0.255 0.000 1.150 195 S CA -0.951 57.324 58.200 0.125 0.000 0.850 195 S CB 1.408 64.655 63.200 0.079 0.000 1.118 195 S HN 0.354 nan 8.310 nan 0.000 0.461 196 L N 2.556 123.419 121.223 -0.601 0.000 2.307 196 L HA 0.765 5.105 4.340 -0.000 0.000 0.284 196 L C -0.154 176.555 176.870 -0.268 0.000 1.023 196 L CA -0.462 54.058 54.840 -0.533 0.000 0.810 196 L CB 2.010 43.586 42.059 -0.806 0.000 1.231 196 L HN 1.011 nan 8.230 nan 0.000 0.423 197 S N 0.575 116.167 115.700 -0.180 0.000 2.538 197 S HA 0.257 4.727 4.470 -0.000 0.000 0.288 197 S C 0.630 175.167 174.600 -0.105 0.000 1.108 197 S CA -0.861 57.269 58.200 -0.118 0.000 0.971 197 S CB 1.712 64.857 63.200 -0.092 0.000 1.041 197 S HN 0.745 nan 8.310 nan 0.000 0.483 198 E N 2.038 122.189 120.200 -0.081 0.000 2.253 198 E HA -0.260 4.090 4.350 -0.000 0.000 0.202 198 E C 1.073 177.629 176.600 -0.072 0.000 1.014 198 E CA 1.544 57.905 56.400 -0.066 0.000 0.823 198 E CB -0.893 28.778 29.700 -0.048 0.000 0.736 198 E HN 0.683 nan 8.360 nan 0.000 0.478 199 I N 2.037 122.559 120.570 -0.080 0.000 2.127 199 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 199 I C 2.546 178.583 176.117 -0.134 0.000 1.075 199 I CA 1.928 63.174 61.300 -0.089 0.000 1.334 199 I CB -0.967 36.984 38.000 -0.081 0.000 1.040 199 I HN 0.057 nan 8.210 nan 0.000 0.405 200 T N 1.152 115.613 114.554 -0.155 0.000 2.674 200 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 200 T C 1.897 176.493 174.700 -0.174 0.000 1.039 200 T CA 1.176 63.140 62.100 -0.227 0.000 1.150 200 T CB -0.315 68.455 68.868 -0.164 0.000 0.864 200 T HN 0.113 nan 8.240 nan 0.000 0.427 201 I N 1.896 122.402 120.570 -0.108 0.000 2.874 201 I HA -0.171 3.999 4.170 -0.000 0.000 0.271 201 I C 2.058 178.140 176.117 -0.058 0.000 1.263 201 I CA 1.315 62.577 61.300 -0.064 0.000 1.443 201 I CB -1.243 36.728 38.000 -0.047 0.000 1.100 201 I HN 0.460 nan 8.210 nan 0.000 0.480 202 Q N -0.448 119.302 119.800 -0.084 0.000 2.389 202 Q HA 0.117 4.457 4.340 -0.000 0.000 0.198 202 Q C 2.239 178.201 176.000 -0.063 0.000 0.967 202 Q CA 0.332 56.098 55.803 -0.061 0.000 0.863 202 Q CB -0.036 28.667 28.738 -0.058 0.000 0.987 202 Q HN 0.349 nan 8.270 nan 0.000 0.557 203 M N 1.006 120.530 119.600 -0.126 0.000 2.260 203 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 203 M C 2.112 178.409 176.300 -0.005 0.000 1.066 203 M CA 1.489 56.735 55.300 -0.090 0.000 1.082 203 M CB -0.313 32.096 32.600 -0.319 0.000 1.388 203 M HN 0.201 nan 8.290 nan 0.000 0.419 204 A N 0.121 122.899 122.820 -0.069 0.000 2.066 204 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 204 A C 2.021 179.637 177.584 0.053 0.000 1.157 204 A CA 1.032 53.097 52.037 0.047 0.000 0.670 204 A CB -0.601 18.408 19.000 0.015 0.000 0.804 204 A HN 0.507 nan 8.150 nan 0.000 0.453 205 I N -1.541 119.043 120.570 0.022 0.000 2.628 205 I HA -0.072 4.098 4.170 -0.000 0.000 0.255 205 I C 2.358 178.493 176.117 0.029 0.000 1.119 205 I CA 0.814 62.127 61.300 0.022 0.000 1.448 205 I CB -0.202 37.801 38.000 0.006 0.000 1.133 205 I HN 0.237 nan 8.210 nan 0.000 0.438 206 K N 1.159 121.579 120.400 0.032 0.000 2.032 206 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 206 K C 1.494 178.120 176.600 0.045 0.000 1.048 206 K CA 1.270 57.578 56.287 0.035 0.000 0.927 206 K CB 0.012 32.536 32.500 0.041 0.000 0.712 206 K HN 0.161 nan 8.250 nan 0.000 0.441 207 Q N 1.130 120.972 119.800 0.070 0.000 2.837 207 Q HA 0.033 4.373 4.340 -0.000 0.000 0.235 207 Q C -1.345 174.690 176.000 0.059 0.000 1.348 207 Q CA -0.014 55.830 55.803 0.068 0.000 0.990 207 Q CB 0.324 29.126 28.738 0.107 0.000 1.570 207 Q HN 0.011 nan 8.270 nan 0.000 0.575 208 S N 3.456 119.179 115.700 0.038 0.000 2.312 208 S HA 0.212 4.682 4.470 -0.000 0.000 0.173 208 S C 0.475 175.087 174.600 0.020 0.000 1.488 208 S CA -0.620 57.600 58.200 0.033 0.000 1.239 208 S CB 0.359 63.578 63.200 0.031 0.000 1.215 208 S HN 0.511 nan 8.310 nan 0.000 0.438 209 K N 0.979 121.388 120.400 0.015 0.000 2.074 209 K HA -0.044 4.276 4.320 -0.000 0.000 0.209 209 K C 1.210 177.815 176.600 0.008 0.000 1.048 209 K CA 0.723 57.014 56.287 0.007 0.000 0.926 209 K CB -0.609 31.890 32.500 -0.002 0.000 0.713 209 K HN 0.557 nan 8.250 nan 0.000 0.444 210 S N 0.599 116.307 115.700 0.013 0.000 2.593 210 S HA -0.012 4.458 4.470 -0.000 0.000 0.269 210 S C 1.155 175.761 174.600 0.010 0.000 1.334 210 S CA -0.384 57.824 58.200 0.012 0.000 1.015 210 S CB 1.287 64.498 63.200 0.017 0.000 0.912 210 S HN 0.177 nan 8.310 nan 0.000 0.541 211 E N 1.900 122.104 120.200 0.007 0.000 2.035 211 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 211 E C 1.203 177.805 176.600 0.004 0.000 0.966 211 E CA 0.813 57.216 56.400 0.005 0.000 0.823 211 E CB -0.484 29.218 29.700 0.003 0.000 0.791 211 E HN 0.872 nan 8.360 nan 0.000 0.459 212 E N 0.706 120.907 120.200 0.002 0.000 2.461 212 E HA -0.042 4.308 4.350 -0.000 0.000 0.196 212 E C 1.269 177.867 176.600 -0.003 0.000 1.129 212 E CA 0.443 56.842 56.400 -0.001 0.000 0.902 212 E CB -0.013 29.686 29.700 -0.003 0.000 0.963 212 E HN 0.177 nan 8.360 nan 0.000 0.503 213 S N -0.806 114.895 115.700 0.002 0.000 2.486 213 S HA 0.053 4.523 4.470 -0.000 0.000 0.220 213 S C 1.687 176.288 174.600 0.002 0.000 1.011 213 S CA -0.220 57.982 58.200 0.002 0.000 0.921 213 S CB 0.200 63.408 63.200 0.014 0.000 0.785 213 S HN 0.205 nan 8.310 nan 0.000 0.517 214 R N 0.283 120.786 120.500 0.004 0.000 2.240 214 R HA 0.285 4.625 4.340 -0.000 0.000 0.203 214 R C 2.260 178.559 176.300 -0.001 0.000 1.011 214 R CA 0.249 56.351 56.100 0.004 0.000 1.007 214 R CB -0.092 30.212 30.300 0.006 0.000 0.911 214 R HN 0.224 nan 8.270 nan 0.000 0.468 215 R N 1.072 121.571 120.500 -0.003 0.000 2.062 215 R HA 0.016 4.356 4.340 -0.000 0.000 0.231 215 R C 1.950 178.246 176.300 -0.008 0.000 1.136 215 R CA 1.460 57.558 56.100 -0.004 0.000 0.948 215 R CB -0.301 29.996 30.300 -0.005 0.000 0.845 215 R HN 0.155 nan 8.270 nan 0.000 0.430 216 I N 0.005 120.567 120.570 -0.013 0.000 2.617 216 I HA -0.158 4.012 4.170 -0.000 0.000 0.256 216 I C 1.706 177.812 176.117 -0.018 0.000 1.167 216 I CA 0.723 62.010 61.300 -0.022 0.000 1.469 216 I CB -0.191 37.785 38.000 -0.040 0.000 1.098 216 I HN 0.099 nan 8.210 nan 0.000 0.436 217 L N -0.067 121.149 121.223 -0.011 0.000 2.362 217 L HA -0.105 4.235 4.340 -0.000 0.000 0.219 217 L C 2.218 179.086 176.870 -0.003 0.000 1.134 217 L CA 0.874 55.711 54.840 -0.005 0.000 0.807 217 L CB -0.147 41.913 42.059 0.001 0.000 0.927 217 L HN 0.160 nan 8.230 nan 0.000 0.447 218 S N -1.462 114.237 115.700 -0.003 0.000 2.514 218 S HA -0.016 4.454 4.470 -0.000 0.000 0.223 218 S C 1.804 176.404 174.600 0.001 0.000 1.046 218 S CA -0.065 58.134 58.200 -0.002 0.000 0.914 218 S CB 0.416 63.615 63.200 -0.002 0.000 0.807 218 S HN 0.246 nan 8.310 nan 0.000 0.497 219 K N 1.631 122.033 120.400 0.002 0.000 2.057 219 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 219 K C 2.047 178.656 176.600 0.015 0.000 1.049 219 K CA 0.935 57.226 56.287 0.006 0.000 0.931 219 K CB -0.225 32.276 32.500 0.003 0.000 0.714 219 K HN 0.294 nan 8.250 nan 0.000 0.440 220 L N 1.119 122.352 121.223 0.018 0.000 2.027 220 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 220 L C 2.374 179.260 176.870 0.027 0.000 1.074 220 L CA 0.802 55.666 54.840 0.040 0.000 0.745 220 L CB -0.282 41.807 42.059 0.050 0.000 0.898 220 L HN 0.247 nan 8.230 nan 0.000 0.433 221 L N 0.289 121.517 121.223 0.009 0.000 2.129 221 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 221 L C 1.882 178.752 176.870 -0.000 0.000 1.087 221 L CA 2.051 56.889 54.840 -0.004 0.000 0.757 221 L CB -0.834 41.218 42.059 -0.011 0.000 0.896 221 L HN 0.337 nan 8.230 nan 0.000 0.434 222 N N -1.718 116.986 118.700 0.006 0.000 2.135 222 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 222 N C 1.682 177.201 175.510 0.014 0.000 1.027 222 N CA 1.011 54.066 53.050 0.008 0.000 0.849 222 N CB -0.017 38.475 38.487 0.009 0.000 1.002 222 N HN 0.449 nan 8.380 nan 0.000 0.425 223 Q N 1.281 121.097 119.800 0.025 0.000 1.998 223 Q HA -0.222 4.118 4.340 -0.000 0.000 0.209 223 Q C 2.195 178.212 176.000 0.029 0.000 1.002 223 Q CA 1.019 56.844 55.803 0.037 0.000 0.858 223 Q CB -0.929 27.848 28.738 0.064 0.000 0.932 223 Q HN 0.386 nan 8.270 nan 0.000 0.416 224 L N 1.521 122.757 121.223 0.022 0.000 1.987 224 L HA -0.306 4.034 4.340 -0.000 0.000 0.230 224 L C 2.415 179.285 176.870 -0.001 0.000 1.089 224 L CA 2.187 57.027 54.840 0.000 0.000 0.802 224 L CB -0.919 41.126 42.059 -0.024 0.000 0.905 224 L HN 0.312 nan 8.230 nan 0.000 0.441 225 R N -0.421 120.076 120.500 -0.004 0.000 2.198 225 R HA -0.221 4.119 4.340 -0.000 0.000 0.258 225 R C 1.872 178.174 176.300 0.003 0.000 1.173 225 R CA 1.734 57.831 56.100 -0.004 0.000 0.991 225 R CB -0.317 29.980 30.300 -0.004 0.000 0.879 225 R HN 0.539 nan 8.270 nan 0.000 0.460 226 E N 0.184 120.390 120.200 0.010 0.000 2.427 226 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 226 E C 1.170 177.781 176.600 0.018 0.000 1.028 226 E CA 0.940 57.348 56.400 0.014 0.000 0.864 226 E CB 0.527 30.238 29.700 0.018 0.000 0.813 226 E HN 0.337 nan 8.360 nan 0.000 0.514 227 V N -1.773 118.152 119.914 0.019 0.000 2.988 227 V HA 0.290 4.410 4.120 -0.000 0.000 0.356 227 V C 0.023 176.135 176.094 0.031 0.000 1.380 227 V CA -0.571 61.746 62.300 0.028 0.000 1.184 227 V CB 0.343 32.186 31.823 0.035 0.000 1.204 227 V HN -0.110 nan 8.190 nan 0.000 0.530 228 V N -1.321 118.604 119.914 0.019 0.000 2.808 228 V HA 0.760 4.880 4.120 -0.000 0.000 0.308 228 V C -0.795 175.302 176.094 0.004 0.000 1.099 228 V CA -0.739 61.571 62.300 0.016 0.000 0.920 228 V CB 1.918 33.744 31.823 0.005 0.000 1.014 228 V HN 0.273 nan 8.190 nan 0.000 0.425 229 L N 4.645 125.867 121.223 -0.001 0.000 2.319 229 L HA 0.649 4.989 4.340 -0.000 0.000 0.267 229 L C -1.453 175.391 176.870 -0.042 0.000 1.011 229 L CA -1.917 52.913 54.840 -0.018 0.000 0.818 229 L CB 3.032 45.082 42.059 -0.015 0.000 1.316 229 L HN 0.410 nan 8.230 nan 0.000 0.432 230 P HA -0.050 nan 4.420 nan 0.000 0.227 230 P C -0.296 176.938 177.300 -0.111 0.000 1.161 230 P CA 0.213 63.271 63.100 -0.069 0.000 0.788 230 P CB 0.033 31.701 31.700 -0.053 0.000 0.822 231 D N 1.458 121.794 120.400 -0.105 0.000 2.795 231 D HA -0.141 4.499 4.640 -0.000 0.000 0.221 231 D C 0.799 176.931 176.300 -0.279 0.000 1.108 231 D CA 0.947 54.863 54.000 -0.141 0.000 0.832 231 D CB 0.135 40.870 40.800 -0.107 0.000 1.183 231 D HN 0.208 nan 8.370 nan 0.000 0.503 232 E N 1.866 121.889 120.200 -0.295 0.000 2.351 232 E HA 0.023 4.373 4.350 -0.000 0.000 0.236 232 E C -0.543 175.658 176.600 -0.664 0.000 1.341 232 E CA -0.323 55.765 56.400 -0.520 0.000 1.579 232 E CB -0.179 29.375 29.700 -0.244 0.000 1.393 232 E HN 0.364 nan 8.360 nan 0.000 0.438 233 K N -0.573 119.454 120.400 -0.622 0.000 2.512 233 K HA 0.234 4.554 4.320 -0.000 0.000 0.263 233 K C -1.155 175.232 176.600 -0.355 0.000 0.966 233 K CA -0.989 55.056 56.287 -0.404 0.000 0.851 233 K CB 0.598 33.036 32.500 -0.103 0.000 1.395 233 K HN -0.107 nan 8.250 nan 0.000 0.440 234 Y N 1.384 121.646 120.300 -0.062 0.000 2.637 234 Y HA 0.171 4.721 4.550 -0.000 0.000 0.350 234 Y C -0.105 175.837 175.900 0.071 0.000 1.069 234 Y CA -0.311 57.773 58.100 -0.026 0.000 1.397 234 Y CB 0.031 38.288 38.460 -0.337 0.000 1.163 234 Y HN 0.320 nan 8.280 nan 0.000 0.527 235 I N 4.361 125.102 120.570 0.284 0.000 2.312 235 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 235 I C 0.180 176.567 176.117 0.450 0.000 1.008 235 I CA -0.839 60.629 61.300 0.280 0.000 1.226 235 I CB 1.022 39.109 38.000 0.145 0.000 1.371 235 I HN 0.417 nan 8.210 nan 0.000 0.468 236 K N 5.281 125.958 120.400 0.462 0.000 2.436 236 K HA 0.356 4.676 4.320 -0.000 0.000 0.275 236 K C -1.010 175.664 176.600 0.123 0.000 0.999 236 K CA -0.087 56.386 56.287 0.311 0.000 0.980 236 K CB 0.641 33.267 32.500 0.211 0.000 0.919 236 K HN 0.439 nan 8.250 nan 0.000 0.484 237 V N 3.933 123.849 119.914 0.003 0.000 2.540 237 V HA 0.129 4.249 4.120 -0.000 0.000 0.302 237 V C 0.261 176.338 176.094 -0.028 0.000 1.035 237 V CA -0.576 61.729 62.300 0.009 0.000 0.873 237 V CB 1.537 33.378 31.823 0.029 0.000 0.992 237 V HN 0.939 nan 8.190 nan 0.000 0.428 238 E N 3.190 123.389 120.200 -0.002 0.000 2.062 238 E HA 0.101 4.451 4.350 -0.000 0.000 0.196 238 E C 0.992 177.595 176.600 0.005 0.000 0.949 238 E CA 0.283 56.679 56.400 -0.006 0.000 0.889 238 E CB -0.067 29.635 29.700 0.004 0.000 0.928 238 E HN 0.747 nan 8.360 nan 0.000 0.476 239 N N 0.782 119.492 118.700 0.017 0.000 2.381 239 N HA -0.025 4.715 4.740 -0.000 0.000 0.288 239 N C -1.542 173.988 175.510 0.035 0.000 1.346 239 N CA 0.145 53.211 53.050 0.026 0.000 0.970 239 N CB 0.068 38.571 38.487 0.027 0.000 1.351 239 N HN -0.149 nan 8.380 nan 0.000 0.488 240 V N 6.104 126.043 119.914 0.042 0.000 2.384 240 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 240 V C -1.822 174.334 176.094 0.103 0.000 1.020 240 V CA -1.776 60.560 62.300 0.059 0.000 0.850 240 V CB 1.397 33.242 31.823 0.037 0.000 0.987 240 V HN 0.664 nan 8.190 nan 0.000 0.436 241 P HA -0.084 nan 4.420 nan 0.000 0.260 241 P C -0.614 176.845 177.300 0.265 0.000 1.147 241 P CA 0.584 63.791 63.100 0.179 0.000 0.758 241 P CB 0.378 32.205 31.700 0.212 0.000 0.744 242 K N 2.686 123.193 120.400 0.177 0.000 2.159 242 K HA 0.566 4.886 4.320 -0.000 0.000 0.266 242 K C -0.464 176.187 176.600 0.086 0.000 0.975 242 K CA -0.944 55.440 56.287 0.162 0.000 0.865 242 K CB 1.079 33.635 32.500 0.093 0.000 1.087 242 K HN 0.261 nan 8.250 nan 0.000 0.446 243 L N 2.240 123.486 121.223 0.038 0.000 2.446 243 L HA 0.173 4.513 4.340 -0.000 0.000 0.268 243 L C -0.297 176.526 176.870 -0.079 0.000 0.975 243 L CA -0.221 54.553 54.840 -0.110 0.000 0.848 243 L CB 1.705 43.519 42.059 -0.409 0.000 1.225 243 L HN 0.749 nan 8.230 nan 0.000 0.410 244 S N 2.192 117.859 115.700 -0.053 0.000 2.579 244 S HA 0.160 4.630 4.470 -0.000 0.000 0.275 244 S C 1.266 175.835 174.600 -0.053 0.000 1.345 244 S CA -0.309 57.870 58.200 -0.036 0.000 1.031 244 S CB 0.889 64.075 63.200 -0.024 0.000 0.892 244 S HN 0.685 nan 8.310 nan 0.000 0.529 245 K N 0.931 121.310 120.400 -0.036 0.000 2.127 245 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 245 K C 1.717 178.292 176.600 -0.040 0.000 1.047 245 K CA 1.827 58.092 56.287 -0.037 0.000 0.927 245 K CB -0.174 32.313 32.500 -0.022 0.000 0.716 245 K HN 0.708 nan 8.250 nan 0.000 0.450 246 E N 0.665 120.845 120.200 -0.033 0.000 2.077 246 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 246 E C 1.893 178.469 176.600 -0.039 0.000 0.989 246 E CA 1.322 57.705 56.400 -0.029 0.000 0.800 246 E CB -0.077 29.610 29.700 -0.021 0.000 0.746 246 E HN 0.496 nan 8.360 nan 0.000 0.452 247 E N 0.785 120.953 120.200 -0.053 0.000 2.204 247 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 247 E C 2.246 178.790 176.600 -0.093 0.000 0.989 247 E CA 0.280 56.638 56.400 -0.070 0.000 0.824 247 E CB -0.079 29.570 29.700 -0.085 0.000 0.756 247 E HN 0.160 nan 8.360 nan 0.000 0.477 248 L N 1.195 122.355 121.223 -0.105 0.000 2.027 248 L HA -0.205 4.135 4.340 -0.000 0.000 0.206 248 L C 2.546 179.377 176.870 -0.065 0.000 1.074 248 L CA 1.510 56.281 54.840 -0.116 0.000 0.745 248 L CB -0.146 41.848 42.059 -0.108 0.000 0.898 248 L HN 0.119 nan 8.230 nan 0.000 0.433 249 E N 0.536 120.709 120.200 -0.044 0.000 2.035 249 E HA -0.313 4.037 4.350 -0.000 0.000 0.204 249 E C 2.189 178.782 176.600 -0.013 0.000 1.025 249 E CA 2.559 58.946 56.400 -0.022 0.000 0.835 249 E CB -0.362 29.328 29.700 -0.017 0.000 0.764 249 E HN 0.605 nan 8.360 nan 0.000 0.457 250 I N 0.911 121.471 120.570 -0.018 0.000 2.181 250 I HA -0.355 3.815 4.170 -0.000 0.000 0.247 250 I C 2.467 178.584 176.117 -0.000 0.000 1.081 250 I CA 1.243 62.538 61.300 -0.009 0.000 1.340 250 I CB -0.385 37.605 38.000 -0.016 0.000 1.036 250 I HN 0.306 nan 8.210 nan 0.000 0.417 251 L N 0.007 121.222 121.223 -0.014 0.000 2.131 251 L HA -0.045 4.295 4.340 -0.000 0.000 0.206 251 L C 2.814 179.704 176.870 0.035 0.000 1.087 251 L CA 0.940 55.780 54.840 0.001 0.000 0.767 251 L CB -0.695 41.340 42.059 -0.040 0.000 0.917 251 L HN 0.194 nan 8.230 nan 0.000 0.441 252 A N -0.412 122.418 122.820 0.018 0.000 1.968 252 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 252 A C 1.841 179.484 177.584 0.099 0.000 1.169 252 A CA 1.424 53.488 52.037 0.045 0.000 0.638 252 A CB -0.306 18.699 19.000 0.008 0.000 0.812 252 A HN 0.316 nan 8.150 nan 0.000 0.446 253 D N -0.665 119.772 120.400 0.062 0.000 2.355 253 D HA -0.063 4.577 4.640 -0.000 0.000 0.218 253 D C 0.869 177.206 176.300 0.061 0.000 1.004 253 D CA 0.746 54.781 54.000 0.057 0.000 0.880 253 D CB 0.057 40.874 40.800 0.030 0.000 0.911 253 D HN 0.437 nan 8.370 nan 0.000 0.528 254 D N -0.549 119.898 120.400 0.078 0.000 2.305 254 D HA -0.148 4.492 4.640 -0.000 0.000 0.206 254 D C 1.585 177.950 176.300 0.109 0.000 0.974 254 D CA 0.262 54.306 54.000 0.072 0.000 0.871 254 D CB 0.009 40.848 40.800 0.065 0.000 0.947 254 D HN 0.143 nan 8.370 nan 0.000 0.516 255 Y N 1.030 121.335 120.300 0.010 0.000 2.516 255 Y HA 0.061 4.611 4.550 0.000 0.000 0.291 255 Y C 1.788 177.693 175.900 0.010 0.000 1.131 255 Y CA 0.854 58.962 58.100 0.015 0.000 1.281 255 Y CB 0.306 38.776 38.460 0.017 0.000 1.013 255 Y HN -0.123 nan 8.280 nan 0.000 0.554 256 E N 0.085 120.317 120.200 0.053 0.000 2.004 256 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 256 E C 1.802 178.370 176.600 -0.053 0.000 0.985 256 E CA 1.137 57.531 56.400 -0.009 0.000 0.832 256 E CB -0.893 28.823 29.700 0.028 0.000 0.787 256 E HN 0.389 nan 8.360 nan 0.000 0.466 257 D N 0.613 121.000 120.400 -0.022 0.000 2.292 257 D HA -0.175 4.465 4.640 -0.000 0.000 0.205 257 D C 1.708 177.978 176.300 -0.049 0.000 0.994 257 D CA 0.633 54.617 54.000 -0.027 0.000 0.897 257 D CB 0.114 40.909 40.800 -0.009 0.000 0.907 257 D HN 0.076 nan 8.370 nan 0.000 0.467 258 I N -0.045 120.478 120.570 -0.077 0.000 2.429 258 I HA -0.070 4.100 4.170 -0.000 0.000 0.247 258 I C 2.081 178.094 176.117 -0.172 0.000 1.099 258 I CA 0.323 61.558 61.300 -0.108 0.000 1.422 258 I CB -0.721 37.212 38.000 -0.113 0.000 1.112 258 I HN -0.079 nan 8.210 nan 0.000 0.430 259 R N 1.561 121.900 120.500 -0.267 0.000 3.441 259 R HA -0.076 4.264 4.340 -0.000 0.000 0.225 259 R C 1.289 177.503 176.300 -0.143 0.000 1.756 259 R CA 0.380 56.311 56.100 -0.282 0.000 1.504 259 R CB 0.062 30.116 30.300 -0.410 0.000 1.183 259 R HN 0.200 nan 8.270 nan 0.000 0.567 260 K N -0.767 119.571 120.400 -0.103 0.000 2.813 260 K HA -0.047 4.273 4.320 -0.000 0.000 0.255 260 K C 0.895 177.465 176.600 -0.051 0.000 2.037 260 K CA 0.171 56.420 56.287 -0.063 0.000 1.111 260 K CB -0.458 32.014 32.500 -0.047 0.000 2.355 260 K HN 0.024 nan 8.250 nan 0.000 0.363 261 D N 1.163 121.537 120.400 -0.043 0.000 2.126 261 D HA -0.160 4.480 4.640 -0.000 0.000 0.190 261 D C 1.565 177.844 176.300 -0.035 0.000 1.001 261 D CA 1.939 55.920 54.000 -0.032 0.000 0.841 261 D CB 0.065 40.850 40.800 -0.026 0.000 0.949 261 D HN 0.255 nan 8.370 nan 0.000 0.446 262 S N -0.848 114.824 115.700 -0.046 0.000 2.382 262 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 262 S C 1.977 176.549 174.600 -0.047 0.000 1.027 262 S CA 0.429 58.601 58.200 -0.046 0.000 0.991 262 S CB -0.109 63.056 63.200 -0.058 0.000 0.823 262 S HN 0.255 nan 8.310 nan 0.000 0.469 263 L N 1.430 122.619 121.223 -0.057 0.000 2.395 263 L HA 0.177 4.517 4.340 -0.000 0.000 0.218 263 L C 2.017 178.866 176.870 -0.034 0.000 1.130 263 L CA 0.957 55.767 54.840 -0.049 0.000 0.826 263 L CB -0.990 41.032 42.059 -0.062 0.000 0.941 263 L HN 0.315 nan 8.230 nan 0.000 0.451 264 K N 0.996 121.377 120.400 -0.032 0.000 2.743 264 K HA -0.028 4.292 4.320 -0.000 0.000 0.219 264 K C -0.133 176.456 176.600 -0.018 0.000 1.003 264 K CA 0.260 56.534 56.287 -0.023 0.000 1.156 264 K CB 0.170 32.657 32.500 -0.021 0.000 0.932 264 K HN 0.334 nan 8.250 nan 0.000 0.490 271 I N 6.429 126.941 120.570 -0.097 0.000 2.349 271 I HA 0.069 4.239 4.170 -0.000 0.000 0.302 271 I C 1.525 177.712 176.117 0.117 0.000 1.180 271 I CA -0.100 61.174 61.300 -0.043 0.000 1.405 271 I CB -0.108 37.904 38.000 0.020 0.000 1.474 271 I HN 0.452 nan 8.210 nan 0.000 0.632 272 H N 4.883 124.021 119.070 0.114 0.000 2.749 272 H HA 0.142 4.698 4.556 -0.000 0.000 0.306 272 H C 1.287 176.673 175.328 0.097 0.000 1.091 272 H CA -0.335 55.773 56.048 0.099 0.000 1.180 272 H CB 0.574 30.374 29.762 0.063 0.000 1.349 272 H HN 0.600 nan 8.280 nan 0.000 0.570 273 I N 1.148 121.909 120.570 0.318 0.000 3.783 273 I HA 0.116 4.286 4.170 -0.000 0.000 0.310 273 I C 1.726 177.936 176.117 0.155 0.000 1.274 273 I CA 0.560 61.993 61.300 0.222 0.000 1.294 273 I CB 0.027 38.164 38.000 0.229 0.000 1.051 273 I HN 0.448 nan 8.210 nan 0.000 0.435 274 G N 0.124 109.007 108.800 0.139 0.000 2.656 274 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.211 274 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.211 274 G C 1.631 176.516 174.900 -0.025 0.000 1.137 274 G CA 0.715 45.727 45.100 -0.146 0.000 0.802 274 G HN 0.476 nan 8.290 nan 0.000 0.527 275 S N 0.843 116.594 115.700 0.086 0.000 2.400 275 S HA -0.071 4.399 4.470 -0.000 0.000 0.232 275 S C 2.289 176.971 174.600 0.136 0.000 1.025 275 S CA 0.900 59.165 58.200 0.108 0.000 0.993 275 S CB -0.379 62.902 63.200 0.135 0.000 0.808 275 S HN 0.321 nan 8.310 nan 0.000 0.478 276 I N 1.145 121.794 120.570 0.132 0.000 2.226 276 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 276 I C 2.457 178.766 176.117 0.319 0.000 1.100 276 I CA 1.186 62.605 61.300 0.197 0.000 1.374 276 I CB -0.465 37.622 38.000 0.145 0.000 1.057 276 I HN 0.304 nan 8.210 nan 0.000 0.413 277 L N 0.324 121.639 121.223 0.153 0.000 1.994 277 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 277 L C 2.791 179.739 176.870 0.130 0.000 1.071 277 L CA 1.490 56.392 54.840 0.103 0.000 0.745 277 L CB -0.663 41.350 42.059 -0.077 0.000 0.892 277 L HN 0.130 nan 8.230 nan 0.000 0.431 278 R N -0.606 119.936 120.500 0.070 0.000 2.119 278 R HA -0.254 4.086 4.340 -0.000 0.000 0.246 278 R C 2.298 178.642 176.300 0.072 0.000 1.146 278 R CA 2.073 58.200 56.100 0.046 0.000 0.962 278 R CB -0.849 29.478 30.300 0.046 0.000 0.863 278 R HN 0.239 nan 8.270 nan 0.000 0.442 279 F N 0.586 120.543 119.950 0.013 0.000 2.126 279 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 279 F C 1.709 177.446 175.800 -0.106 0.000 1.096 279 F CA 1.508 59.474 58.000 -0.056 0.000 1.255 279 F CB -0.130 38.835 39.000 -0.059 0.000 0.997 279 F HN -0.137 nan 8.300 nan 0.000 0.479 280 F N -0.708 119.259 119.950 0.028 0.000 2.335 280 F HA -0.037 4.490 4.527 0.000 0.000 0.296 280 F C 2.802 178.518 175.800 -0.139 0.000 1.091 280 F CA 1.175 59.130 58.000 -0.075 0.000 1.399 280 F CB -0.992 38.037 39.000 0.047 0.000 1.067 280 F HN 0.004 nan 8.300 nan 0.000 0.520 281 S N 0.570 116.308 115.700 0.064 0.000 2.351 281 S HA -0.214 4.256 4.470 -0.000 0.000 0.220 281 S C 2.233 176.759 174.600 -0.123 0.000 1.035 281 S CA 1.344 59.530 58.200 -0.022 0.000 1.031 281 S CB -0.626 62.554 63.200 -0.033 0.000 0.928 281 S HN 0.387 nan 8.310 nan 0.000 0.433 282 L N 0.784 121.875 121.223 -0.219 0.000 2.043 282 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 282 L C 2.422 179.040 176.870 -0.419 0.000 1.075 282 L CA 1.415 56.023 54.840 -0.387 0.000 0.752 282 L CB -0.362 41.371 42.059 -0.543 0.000 0.891 282 L HN 0.390 nan 8.230 nan 0.000 0.432 283 L N -0.332 120.630 121.223 -0.434 0.000 2.127 283 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 283 L C 2.816 179.583 176.870 -0.172 0.000 1.089 283 L CA 2.127 56.750 54.840 -0.363 0.000 0.757 283 L CB -0.848 40.916 42.059 -0.491 0.000 0.899 283 L HN 0.552 nan 8.230 nan 0.000 0.434 284 S N -0.578 115.054 115.700 -0.114 0.000 2.365 284 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 284 S C 1.961 176.536 174.600 -0.041 0.000 1.039 284 S CA 1.418 59.590 58.200 -0.047 0.000 1.033 284 S CB -0.921 62.262 63.200 -0.029 0.000 0.887 284 S HN 0.303 nan 8.310 nan 0.000 0.447 285 I N 2.445 122.982 120.570 -0.056 0.000 2.224 285 I HA -0.069 4.101 4.170 -0.000 0.000 0.223 285 I C 2.613 178.738 176.117 0.014 0.000 0.979 285 I CA 2.614 63.909 61.300 -0.009 0.000 1.295 285 I CB -1.198 36.812 38.000 0.015 0.000 1.002 285 I HN 0.679 nan 8.210 nan 0.000 0.381 286 G N -2.666 106.155 108.800 0.034 0.000 3.302 286 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 286 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 286 G C 1.139 176.059 174.900 0.035 0.000 1.008 286 G CA 0.680 45.795 45.100 0.024 0.000 0.852 286 G HN 0.549 nan 8.290 nan 0.000 0.485 287 S N 0.306 116.055 115.700 0.081 0.000 2.371 287 S HA 0.302 4.772 4.470 -0.000 0.000 0.224 287 S C 1.079 175.639 174.600 -0.066 0.000 1.029 287 S CA 0.306 58.481 58.200 -0.042 0.000 0.978 287 S CB -0.332 62.760 63.200 -0.180 0.000 0.833 287 S HN 0.227 nan 8.310 nan 0.000 0.466 288 F N 1.942 121.806 119.950 -0.143 0.000 2.553 288 F HA 0.431 4.958 4.527 0.000 0.000 0.356 288 F C 0.555 176.269 175.800 -0.142 0.000 1.142 288 F CA -0.763 57.167 58.000 -0.116 0.000 1.322 288 F CB 0.102 39.035 39.000 -0.112 0.000 1.126 288 F HN 0.099 nan 8.300 nan 0.000 0.599 289 I N 4.676 125.238 120.570 -0.012 0.000 2.509 289 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 289 I C -2.322 173.583 176.117 -0.353 0.000 1.020 289 I CA -2.253 58.908 61.300 -0.231 0.000 1.088 289 I CB 2.421 40.195 38.000 -0.378 0.000 1.267 289 I HN 0.309 nan 8.210 nan 0.000 0.430 290 P HA 0.343 nan 4.420 nan 0.000 0.280 290 P C -1.319 175.733 177.300 -0.412 0.000 1.244 290 P CA 0.004 62.973 63.100 -0.217 0.000 0.784 290 P CB 0.596 32.239 31.700 -0.096 0.000 0.913 291 F N -0.169 119.908 119.950 0.211 0.000 2.608 291 F HA 0.254 4.781 4.527 0.000 0.000 0.309 291 F C 0.453 176.380 175.800 0.212 0.000 1.103 291 F CA -0.912 57.239 58.000 0.251 0.000 0.954 291 F CB 2.175 41.440 39.000 0.443 0.000 1.267 291 F HN 0.130 nan 8.300 nan 0.000 0.444 292 S N 3.216 119.130 115.700 0.357 0.000 2.430 292 S HA 0.386 4.856 4.470 -0.000 0.000 0.289 292 S C -1.415 173.268 174.600 0.139 0.000 1.143 292 S CA -0.235 58.082 58.200 0.195 0.000 1.067 292 S CB 0.029 63.297 63.200 0.113 0.000 0.964 292 S HN 0.595 nan 8.310 nan 0.000 0.485 293 Y N 4.094 124.354 120.300 -0.066 0.000 2.332 293 Y HA 0.359 4.909 4.550 -0.000 0.000 0.326 293 Y C 0.230 176.029 175.900 -0.169 0.000 0.978 293 Y CA -0.525 57.422 58.100 -0.254 0.000 1.205 293 Y CB 0.971 39.103 38.460 -0.546 0.000 1.131 293 Y HN 0.852 nan 8.280 nan 0.000 0.462 294 S N 5.691 121.333 115.700 -0.098 0.000 3.484 294 S HA -0.284 4.186 4.470 -0.000 0.000 0.384 294 S C 0.335 174.934 174.600 -0.003 0.000 0.932 294 S CA 1.388 59.561 58.200 -0.045 0.000 1.293 294 S CB -1.229 61.984 63.200 0.022 0.000 0.919 294 S HN 0.943 nan 8.310 nan 0.000 0.540 295 K N -1.976 118.413 120.400 -0.017 0.000 3.341 295 K HA -0.229 4.091 4.320 -0.000 0.000 0.305 295 K C 0.071 176.661 176.600 -0.017 0.000 1.270 295 K CA 1.465 57.740 56.287 -0.019 0.000 0.897 295 K CB -0.677 31.803 32.500 -0.033 0.000 1.264 295 K HN 0.643 nan 8.250 nan 0.000 0.468 296 R N 0.304 120.808 120.500 0.007 0.000 2.686 296 R HA 0.480 4.820 4.340 -0.000 0.000 0.286 296 R C -0.396 175.916 176.300 0.020 0.000 0.969 296 R CA -0.968 55.124 56.100 -0.013 0.000 0.898 296 R CB 1.641 31.933 30.300 -0.013 0.000 1.183 296 R HN -0.029 nan 8.270 nan 0.000 0.456 297 L N 2.007 123.210 121.223 -0.034 0.000 2.439 297 L HA 0.513 4.853 4.340 -0.000 0.000 0.261 297 L C -0.764 176.187 176.870 0.135 0.000 1.153 297 L CA -0.581 54.281 54.840 0.037 0.000 0.808 297 L CB 1.515 43.532 42.059 -0.069 0.000 1.126 297 L HN 0.352 nan 8.230 nan 0.000 0.460 298 V N 4.311 124.410 119.914 0.309 0.000 2.610 298 V HA 0.209 4.329 4.120 -0.000 0.000 0.288 298 V C -0.245 176.101 176.094 0.420 0.000 1.055 298 V CA -0.507 62.025 62.300 0.386 0.000 0.902 298 V CB 1.697 33.730 31.823 0.351 0.000 1.030 298 V HN 0.560 nan 8.190 nan 0.000 0.448 299 I N 1.896 122.691 120.570 0.375 0.000 2.337 299 I HA 0.727 4.897 4.170 -0.000 0.000 0.291 299 I C -0.270 176.100 176.117 0.421 0.000 1.046 299 I CA -0.030 61.403 61.300 0.222 0.000 1.324 299 I CB 0.598 38.508 38.000 -0.149 0.000 1.409 299 I HN 0.603 nan 8.210 nan 0.000 0.494 300 K N 5.252 125.887 120.400 0.392 0.000 2.482 300 K HA 0.305 4.625 4.320 -0.000 0.000 0.251 300 K C -0.985 175.564 176.600 -0.084 0.000 0.936 300 K CA -0.653 55.766 56.287 0.221 0.000 0.791 300 K CB 1.467 34.027 32.500 0.101 0.000 1.213 300 K HN 0.678 nan 8.250 nan 0.000 0.428 301 N N 5.791 124.079 118.700 -0.687 0.000 2.401 301 N HA 0.118 4.858 4.740 -0.000 0.000 0.255 301 N C -1.733 173.665 175.510 -0.186 0.000 1.110 301 N CA -1.960 50.657 53.050 -0.722 0.000 0.949 301 N CB 1.261 38.984 38.487 -1.273 0.000 1.110 301 N HN 0.494 nan 8.380 nan 0.000 0.490 302 P HA -0.073 nan 4.420 nan 0.000 0.221 302 P C -0.043 177.150 177.300 -0.179 0.000 1.150 302 P CA 0.623 63.650 63.100 -0.122 0.000 0.800 302 P CB 0.433 31.966 31.700 -0.278 0.000 0.787 303 E N 0.049 120.106 120.200 -0.238 0.000 2.383 303 E HA 0.025 4.375 4.350 -0.000 0.000 0.257 303 E C 1.267 177.838 176.600 -0.048 0.000 1.079 303 E CA -0.037 56.243 56.400 -0.201 0.000 0.934 303 E CB -0.159 29.337 29.700 -0.341 0.000 0.978 303 E HN -0.035 nan 8.360 nan 0.000 0.462 304 I N 1.939 122.515 120.570 0.009 0.000 2.270 304 I HA -0.154 4.016 4.170 -0.000 0.000 0.239 304 I C 1.212 177.387 176.117 0.097 0.000 1.080 304 I CA 0.813 62.164 61.300 0.085 0.000 1.383 304 I CB -0.983 37.041 38.000 0.040 0.000 1.097 304 I HN 0.420 nan 8.210 nan 0.000 0.420 305 S N 0.152 115.888 115.700 0.060 0.000 3.237 305 S HA -0.136 4.334 4.470 -0.000 0.000 0.255 305 S C 0.731 175.379 174.600 0.080 0.000 1.127 305 S CA 0.069 58.306 58.200 0.062 0.000 1.254 305 S CB -1.235 61.991 63.200 0.043 0.000 1.022 305 S HN 0.599 nan 8.310 nan 0.000 0.477 306 Y N -0.966 119.266 120.300 -0.113 0.000 2.590 306 Y HA 0.370 4.920 4.550 -0.000 0.000 0.263 306 Y C 0.423 176.124 175.900 -0.330 0.000 1.069 306 Y CA -0.455 57.505 58.100 -0.234 0.000 1.242 306 Y CB 0.602 38.860 38.460 -0.337 0.000 1.357 306 Y HN 0.250 nan 8.280 nan 0.000 0.556 307 Y N -0.384 119.940 120.300 0.040 0.000 2.452 307 Y HA 0.339 4.889 4.550 -0.000 0.000 0.262 307 Y C 1.160 177.025 175.900 -0.058 0.000 1.089 307 Y CA 0.199 58.272 58.100 -0.045 0.000 1.262 307 Y CB 0.695 39.092 38.460 -0.105 0.000 1.236 307 Y HN 0.045 nan 8.280 nan 0.000 0.512 308 L N -0.358 120.903 121.223 0.065 0.000 2.693 308 L HA 0.166 4.506 4.340 -0.000 0.000 0.235 308 L C 1.421 178.367 176.870 0.126 0.000 1.127 308 L CA 0.149 55.033 54.840 0.073 0.000 0.914 308 L CB -0.002 42.010 42.059 -0.080 0.000 1.193 308 L HN 0.078 nan 8.230 nan 0.000 0.502 309 N N 1.255 120.001 118.700 0.076 0.000 2.443 309 N HA -0.194 4.546 4.740 -0.000 0.000 0.184 309 N C 1.723 177.277 175.510 0.073 0.000 1.037 309 N CA 0.725 53.809 53.050 0.057 0.000 0.896 309 N CB 0.054 38.543 38.487 0.002 0.000 0.959 309 N HN 0.257 nan 8.380 nan 0.000 0.442 310 L N 0.223 121.510 121.223 0.107 0.000 2.191 310 L HA 0.032 4.372 4.340 -0.000 0.000 0.212 310 L C 1.409 178.371 176.870 0.154 0.000 1.103 310 L CA 1.437 56.333 54.840 0.094 0.000 0.769 310 L CB -0.439 41.661 42.059 0.069 0.000 0.908 310 L HN 0.257 nan 8.230 nan 0.000 0.438 311 L N -0.476 120.876 121.223 0.215 0.000 2.465 311 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 311 L C 1.847 178.811 176.870 0.157 0.000 1.145 311 L CA 0.355 55.329 54.840 0.223 0.000 0.834 311 L CB -0.806 41.407 42.059 0.257 0.000 0.944 311 L HN 0.345 nan 8.230 nan 0.000 0.451 312 N N -0.573 118.197 118.700 0.116 0.000 2.395 312 N HA -0.081 4.659 4.740 -0.000 0.000 0.175 312 N C 0.535 176.081 175.510 0.059 0.000 1.029 312 N CA 0.359 53.457 53.050 0.080 0.000 0.897 312 N CB -0.091 38.432 38.487 0.060 0.000 0.991 312 N HN 0.213 nan 8.380 nan 0.000 0.441 313 D N 2.091 122.526 120.400 0.060 0.000 2.518 313 D HA -0.076 4.564 4.640 -0.000 0.000 0.270 313 D C 0.844 177.174 176.300 0.050 0.000 1.338 313 D CA 0.303 54.330 54.000 0.045 0.000 0.983 313 D CB -0.330 40.495 40.800 0.042 0.000 1.126 313 D HN 0.071 nan 8.370 nan 0.000 0.543 314 N N 2.837 121.556 118.700 0.033 0.000 2.588 314 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 314 N C 0.495 176.028 175.510 0.039 0.000 1.094 314 N CA 0.606 53.672 53.050 0.028 0.000 0.921 314 N CB 0.251 38.742 38.487 0.006 0.000 0.959 314 N HN 0.644 nan 8.380 nan 0.000 0.448 315 E N 0.149 120.375 120.200 0.043 0.000 2.489 315 E HA 0.099 4.449 4.350 -0.000 0.000 0.193 315 E C -0.040 176.601 176.600 0.068 0.000 1.057 315 E CA 0.202 56.630 56.400 0.048 0.000 0.866 315 E CB 0.424 30.148 29.700 0.040 0.000 0.916 315 E HN 0.289 nan 8.360 nan 0.000 0.500 316 L N 1.832 123.105 121.223 0.083 0.000 2.325 316 L HA 0.251 4.591 4.340 -0.000 0.000 0.281 316 L C 0.117 177.058 176.870 0.118 0.000 1.004 316 L CA -0.860 54.047 54.840 0.112 0.000 0.823 316 L CB 1.678 43.819 42.059 0.137 0.000 1.236 316 L HN -0.049 nan 8.230 nan 0.000 0.415 317 S N 4.300 120.070 115.700 0.117 0.000 2.481 317 S HA 0.678 5.148 4.470 -0.000 0.000 0.276 317 S C -0.409 174.266 174.600 0.126 0.000 1.247 317 S CA -0.501 57.767 58.200 0.113 0.000 1.053 317 S CB 0.574 63.831 63.200 0.095 0.000 0.925 317 S HN 0.468 nan 8.310 nan 0.000 0.491 318 I N 2.860 123.508 120.570 0.131 0.000 2.730 318 I HA 0.504 4.674 4.170 -0.000 0.000 0.298 318 I C -0.720 175.474 176.117 0.128 0.000 1.089 318 I CA -1.003 60.376 61.300 0.131 0.000 1.041 318 I CB 2.140 40.235 38.000 0.158 0.000 1.235 318 I HN 0.588 nan 8.210 nan 0.000 0.423 319 I N 6.052 126.689 120.570 0.111 0.000 2.468 319 I HA 0.383 4.553 4.170 -0.000 0.000 0.285 319 I C -0.929 175.253 176.117 0.110 0.000 1.039 319 I CA -0.476 60.891 61.300 0.112 0.000 1.074 319 I CB 1.961 40.019 38.000 0.097 0.000 1.228 319 I HN 0.265 nan 8.210 nan 0.000 0.436 320 L N 7.737 129.043 121.223 0.139 0.000 2.272 320 L HA 0.647 4.987 4.340 -0.000 0.000 0.289 320 L C -0.237 176.713 176.870 0.132 0.000 1.032 320 L CA -0.425 54.515 54.840 0.167 0.000 0.810 320 L CB 1.299 43.517 42.059 0.265 0.000 1.205 320 L HN 0.598 nan 8.230 nan 0.000 0.422 321 M N 2.136 121.807 119.600 0.118 0.000 2.531 321 M HA 0.847 5.327 4.480 -0.000 0.000 0.286 321 M C -0.884 175.492 176.300 0.127 0.000 1.232 321 M CA -0.422 54.934 55.300 0.093 0.000 0.877 321 M CB 2.511 35.148 32.600 0.062 0.000 1.726 321 M HN 0.430 nan 8.290 nan 0.000 0.463 322 S N 0.238 116.014 115.700 0.127 0.000 2.656 322 S HA 0.665 5.135 4.470 -0.000 0.000 0.265 322 S C 0.203 174.862 174.600 0.097 0.000 1.132 322 S CA 0.034 58.346 58.200 0.186 0.000 0.819 322 S CB 1.014 64.447 63.200 0.388 0.000 1.119 322 S HN 1.115 nan 8.310 nan 0.000 0.476 323 G N 0.245 109.084 108.800 0.064 0.000 2.453 323 G HA2 0.177 4.137 3.960 -0.000 0.000 0.215 323 G HA3 0.177 4.137 3.960 -0.000 0.000 0.215 323 G C 0.657 175.544 174.900 -0.021 0.000 1.147 323 G CA 1.136 46.236 45.100 0.001 0.000 0.802 323 G HN 1.343 nan 8.290 nan 0.000 0.535 324 T N -1.036 113.484 114.554 -0.056 0.000 3.514 324 T HA 0.569 4.919 4.350 -0.000 0.000 0.259 324 T C 0.052 174.775 174.700 0.038 0.000 1.466 324 T CA -0.577 61.497 62.100 -0.044 0.000 1.562 324 T CB 0.280 69.077 68.868 -0.120 0.000 0.924 324 T HN 0.021 nan 8.240 nan 0.000 0.678 325 L N 3.307 124.593 121.223 0.105 0.000 2.485 325 L HA 0.321 4.661 4.340 -0.000 0.000 0.275 325 L C -1.583 175.380 176.870 0.154 0.000 1.207 325 L CA -1.621 53.328 54.840 0.182 0.000 0.855 325 L CB 0.850 42.997 42.059 0.147 0.000 1.114 325 L HN 0.322 nan 8.230 nan 0.000 0.485 326 P HA 0.221 nan 4.420 nan 0.000 0.276 326 P C -2.656 174.656 177.300 0.021 0.000 1.244 326 P CA -1.600 61.464 63.100 -0.060 0.000 0.801 326 P CB 0.119 31.629 31.700 -0.316 0.000 1.006 327 P HA -0.010 nan 4.420 nan 0.000 0.265 327 P C 1.112 178.279 177.300 -0.222 0.000 1.187 327 P CA 0.147 63.182 63.100 -0.109 0.000 0.766 327 P CB 0.765 32.481 31.700 0.027 0.000 0.820 328 R N 2.483 122.670 120.500 -0.523 0.000 2.134 328 R HA -0.264 4.076 4.340 -0.000 0.000 0.248 328 R C 1.765 177.937 176.300 -0.213 0.000 1.143 328 R CA 2.463 58.315 56.100 -0.413 0.000 0.957 328 R CB -0.353 29.686 30.300 -0.434 0.000 0.867 328 R HN 0.446 nan 8.270 nan 0.000 0.441 329 E N -0.822 119.279 120.200 -0.165 0.000 2.110 329 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 329 E C 1.606 177.929 176.600 -0.460 0.000 0.988 329 E CA 1.398 57.661 56.400 -0.228 0.000 0.804 329 E CB -0.454 29.187 29.700 -0.099 0.000 0.745 329 E HN 0.449 nan 8.360 nan 0.000 0.458 330 Y N 0.872 120.873 120.300 -0.498 0.000 2.097 330 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 330 Y C 2.074 177.614 175.900 -0.600 0.000 1.152 330 Y CA 1.913 59.661 58.100 -0.588 0.000 1.136 330 Y CB -0.185 38.068 38.460 -0.345 0.000 0.975 330 Y HN -0.007 nan 8.280 nan 0.000 0.498 331 M N -0.310 118.999 119.600 -0.485 0.000 2.267 331 M HA -0.233 4.247 4.480 -0.000 0.000 0.263 331 M C 1.800 178.002 176.300 -0.164 0.000 1.063 331 M CA 1.787 56.806 55.300 -0.468 0.000 1.090 331 M CB -0.284 32.180 32.600 -0.227 0.000 1.392 331 M HN 0.374 nan 8.290 nan 0.000 0.422 332 E N 0.306 120.377 120.200 -0.214 0.000 2.021 332 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 332 E C 1.954 178.430 176.600 -0.206 0.000 0.971 332 E CA 0.848 57.160 56.400 -0.145 0.000 0.825 332 E CB -0.066 29.550 29.700 -0.139 0.000 0.788 332 E HN 0.370 nan 8.360 nan 0.000 0.460 333 K N 0.537 120.730 120.400 -0.345 0.000 2.113 333 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 333 K C 2.040 178.424 176.600 -0.359 0.000 1.047 333 K CA 1.202 57.271 56.287 -0.363 0.000 0.928 333 K CB 0.027 32.211 32.500 -0.526 0.000 0.716 333 K HN -0.016 nan 8.250 nan 0.000 0.446 334 V N -0.976 118.633 119.914 -0.507 0.000 2.391 334 V HA -0.097 4.023 4.120 -0.000 0.000 0.237 334 V C 1.580 177.638 176.094 -0.059 0.000 1.046 334 V CA 0.919 62.963 62.300 -0.426 0.000 1.053 334 V CB -0.414 30.827 31.823 -0.970 0.000 0.704 334 V HN 0.369 nan 8.190 nan 0.000 0.475 335 W N 1.037 122.194 121.300 -0.238 0.000 2.611 335 W HA 0.260 4.920 4.660 0.001 0.000 0.251 335 W C 1.782 178.267 176.519 -0.058 0.000 1.265 335 W CA 0.762 58.053 57.345 -0.090 0.000 1.295 335 W CB -1.360 28.094 29.460 -0.010 0.000 1.129 335 W HN 0.497 nan 8.180 nan 0.000 0.630 336 G N 1.327 110.201 108.800 0.124 0.000 2.338 336 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.296 336 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.296 336 G C -0.139 174.824 174.900 0.105 0.000 1.040 336 G CA -0.264 44.878 45.100 0.069 0.000 1.004 336 G HN 0.232 nan 8.290 nan 0.000 0.509 337 I N -0.061 120.590 120.570 0.135 0.000 2.307 337 I HA 0.264 4.434 4.170 -0.000 0.000 0.289 337 I C 1.243 177.411 176.117 0.084 0.000 1.021 337 I CA -0.661 60.728 61.300 0.149 0.000 1.224 337 I CB 1.395 39.538 38.000 0.237 0.000 1.376 337 I HN 0.376 nan 8.210 nan 0.000 0.470 338 K N 6.917 127.354 120.400 0.062 0.000 2.214 338 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 338 K C 0.912 177.522 176.600 0.017 0.000 1.049 338 K CA 0.004 56.309 56.287 0.029 0.000 0.978 338 K CB -0.150 32.359 32.500 0.015 0.000 0.842 338 K HN 0.489 nan 8.250 nan 0.000 0.474 339 R N 1.626 122.137 120.500 0.018 0.000 2.924 339 R HA 0.031 4.371 4.340 -0.000 0.000 0.272 339 R C -0.472 175.802 176.300 -0.043 0.000 1.012 339 R CA -0.248 55.838 56.100 -0.023 0.000 1.171 339 R CB -0.291 30.004 30.300 -0.009 0.000 1.086 339 R HN 0.077 nan 8.270 nan 0.000 0.489 340 N N 0.477 119.074 118.700 -0.173 0.000 2.441 340 N HA 0.022 4.762 4.740 -0.000 0.000 0.251 340 N C -0.313 175.191 175.510 -0.010 0.000 1.242 340 N CA 0.475 53.357 53.050 -0.280 0.000 0.898 340 N CB 0.684 38.544 38.487 -1.045 0.000 1.100 340 N HN 0.531 nan 8.380 nan 0.000 0.443 341 M N 1.964 121.721 119.600 0.261 0.000 2.378 341 M HA 0.353 4.833 4.480 -0.000 0.000 0.289 341 M C -1.877 174.692 176.300 0.447 0.000 1.136 341 M CA -0.642 54.880 55.300 0.369 0.000 0.917 341 M CB 1.931 34.687 32.600 0.260 0.000 1.669 341 M HN 0.354 nan 8.290 nan 0.000 0.461 342 L N 4.967 126.403 121.223 0.354 0.000 2.295 342 L HA 0.427 4.767 4.340 -0.000 0.000 0.281 342 L C -1.936 175.062 176.870 0.214 0.000 1.018 342 L CA -0.576 54.387 54.840 0.205 0.000 0.841 342 L CB 0.972 43.077 42.059 0.076 0.000 1.218 342 L HN 0.848 nan 8.230 nan 0.000 0.424 343 Y N 5.873 126.229 120.300 0.093 0.000 2.594 343 Y HA 0.417 4.967 4.550 0.000 0.000 0.342 343 Y C -0.914 175.021 175.900 0.058 0.000 1.010 343 Y CA -0.552 57.597 58.100 0.081 0.000 1.270 343 Y CB 0.628 39.131 38.460 0.071 0.000 1.125 343 Y HN 0.455 nan 8.280 nan 0.000 0.513 344 L N 5.561 126.735 121.223 -0.083 0.000 2.296 344 L HA 0.389 4.729 4.340 -0.000 0.000 0.286 344 L C -0.508 176.289 176.870 -0.122 0.000 1.023 344 L CA -0.437 54.378 54.840 -0.042 0.000 0.812 344 L CB 1.353 43.405 42.059 -0.012 0.000 1.223 344 L HN 0.487 nan 8.230 nan 0.000 0.421 345 D N 1.950 122.328 120.400 -0.037 0.000 2.481 345 D HA 0.221 4.861 4.640 -0.000 0.000 0.246 345 D C 0.886 177.164 176.300 -0.035 0.000 1.109 345 D CA -0.416 53.561 54.000 -0.039 0.000 0.845 345 D CB 2.370 43.196 40.800 0.044 0.000 1.160 345 D HN 0.229 nan 8.370 nan 0.000 0.534 346 V N 4.162 124.038 119.914 -0.063 0.000 2.317 346 V HA -0.296 3.824 4.120 -0.000 0.000 0.251 346 V C 2.104 178.169 176.094 -0.050 0.000 1.065 346 V CA 1.877 64.134 62.300 -0.072 0.000 1.049 346 V CB -0.368 31.400 31.823 -0.091 0.000 0.651 346 V HN 0.568 nan 8.190 nan 0.000 0.450 347 E N -0.008 120.171 120.200 -0.036 0.000 2.033 347 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 347 E C 2.394 178.980 176.600 -0.023 0.000 1.011 347 E CA 1.480 57.862 56.400 -0.030 0.000 0.815 347 E CB -0.321 29.365 29.700 -0.023 0.000 0.755 347 E HN 0.460 nan 8.360 nan 0.000 0.451 348 R N 0.208 120.703 120.500 -0.009 0.000 2.316 348 R HA -0.054 4.286 4.340 -0.000 0.000 0.202 348 R C 1.605 177.901 176.300 -0.008 0.000 1.029 348 R CA 0.509 56.607 56.100 -0.002 0.000 1.018 348 R CB 0.139 30.450 30.300 0.017 0.000 0.888 348 R HN 0.161 nan 8.270 nan 0.000 0.471 349 E N 0.806 120.995 120.200 -0.018 0.000 2.033 349 E HA -0.076 4.274 4.350 -0.000 0.000 0.197 349 E C 1.796 178.378 176.600 -0.029 0.000 0.955 349 E CA 0.831 57.216 56.400 -0.024 0.000 0.855 349 E CB -0.342 29.335 29.700 -0.038 0.000 0.841 349 E HN 0.305 nan 8.360 nan 0.000 0.476 350 I N -0.093 120.453 120.570 -0.040 0.000 3.369 350 I HA -0.042 4.128 4.170 -0.000 0.000 0.288 350 I C 0.329 176.427 176.117 -0.033 0.000 1.321 350 I CA 0.347 61.624 61.300 -0.039 0.000 1.358 350 I CB -0.447 37.524 38.000 -0.048 0.000 1.038 350 I HN 0.025 nan 8.210 nan 0.000 0.516 351 Q N 1.936 121.718 119.800 -0.029 0.000 2.407 351 Q HA -0.237 4.103 4.340 -0.000 0.000 0.277 351 Q C -0.033 175.948 176.000 -0.032 0.000 1.161 351 Q CA 1.745 57.531 55.803 -0.027 0.000 0.924 351 Q CB -1.099 27.626 28.738 -0.022 0.000 1.318 351 Q HN 0.929 nan 8.270 nan 0.000 0.513 352 K N -1.091 119.287 120.400 -0.037 0.000 2.477 352 K HA 0.701 5.021 4.320 -0.000 0.000 0.255 352 K C -1.050 175.522 176.600 -0.046 0.000 0.952 352 K CA -1.186 55.077 56.287 -0.041 0.000 0.826 352 K CB 1.318 33.795 32.500 -0.040 0.000 1.331 352 K HN -0.092 nan 8.250 nan 0.000 0.437 353 R N 1.729 122.198 120.500 -0.053 0.000 2.340 353 R HA 0.192 4.532 4.340 -0.000 0.000 0.300 353 R C 0.313 176.582 176.300 -0.052 0.000 1.069 353 R CA -0.263 55.802 56.100 -0.058 0.000 0.984 353 R CB 1.093 31.347 30.300 -0.078 0.000 1.003 353 R HN 0.593 nan 8.270 nan 0.000 0.459 354 V N 1.390 121.276 119.914 -0.046 0.000 3.431 354 V HA 0.023 4.143 4.120 -0.000 0.000 0.253 354 V C 0.911 176.986 176.094 -0.032 0.000 1.184 354 V CA 0.850 63.126 62.300 -0.041 0.000 1.104 354 V CB -0.236 31.560 31.823 -0.045 0.000 0.799 354 V HN 0.798 nan 8.190 nan 0.000 0.462 355 S N 1.116 116.799 115.700 -0.029 0.000 2.618 355 S HA 0.442 4.912 4.470 -0.000 0.000 0.254 355 S C 0.512 175.103 174.600 -0.016 0.000 1.284 355 S CA 0.168 58.362 58.200 -0.011 0.000 0.975 355 S CB 0.368 63.572 63.200 0.007 0.000 1.022 355 S HN 0.477 nan 8.310 nan 0.000 0.571 356 G N 0.487 109.292 108.800 0.009 0.000 2.415 356 G HA2 0.514 4.474 3.960 -0.000 0.000 0.327 356 G HA3 0.514 4.474 3.960 -0.000 0.000 0.327 356 G C -0.075 174.816 174.900 -0.015 0.000 1.182 356 G CA -0.560 44.543 45.100 0.004 0.000 0.924 356 G HN 0.989 nan 8.290 nan 0.000 0.470 357 S N 0.263 115.921 115.700 -0.070 0.000 2.580 357 S HA 0.544 5.014 4.470 -0.000 0.000 0.266 357 S C -0.421 174.152 174.600 -0.045 0.000 1.354 357 S CA 0.052 58.153 58.200 -0.166 0.000 1.008 357 S CB 0.444 63.565 63.200 -0.131 0.000 0.898 357 S HN 1.407 nan 8.310 nan 0.000 0.555 358 Y N -2.657 117.619 120.300 -0.040 0.000 2.558 358 Y HA 0.663 5.213 4.550 -0.000 0.000 0.333 358 Y C -1.053 174.814 175.900 -0.056 0.000 1.125 358 Y CA -1.458 56.618 58.100 -0.040 0.000 1.039 358 Y CB 0.464 38.896 38.460 -0.045 0.000 1.331 358 Y HN 0.492 nan 8.280 nan 0.000 0.456 359 E N 1.444 121.772 120.200 0.213 0.000 2.301 359 E HA 0.342 4.692 4.350 -0.000 0.000 0.275 359 E C -1.022 175.617 176.600 0.065 0.000 1.030 359 E CA -0.378 56.100 56.400 0.131 0.000 0.852 359 E CB 1.790 31.645 29.700 0.259 0.000 1.060 359 E HN 0.776 nan 8.360 nan 0.000 0.401 360 c N 3.883 122.369 118.600 -0.190 0.000 2.273 360 c HA 0.443 5.013 4.570 -0.000 0.000 0.328 360 c C -0.940 172.707 174.090 -0.738 0.000 1.275 360 c CA -0.409 55.740 56.329 -0.301 0.000 1.704 360 c CB -1.017 41.384 42.510 -0.182 0.000 2.326 360 c HN 0.490 nan 8.230 nan 0.000 0.517 361 Y N 4.329 124.413 120.300 -0.360 0.000 2.329 361 Y HA 0.572 5.122 4.550 0.000 0.000 0.328 361 Y C 0.179 175.995 175.900 -0.141 0.000 0.992 361 Y CA -0.656 57.251 58.100 -0.321 0.000 1.151 361 Y CB 0.809 38.849 38.460 -0.699 0.000 1.150 361 Y HN 0.456 nan 8.280 nan 0.000 0.450 362 I N 3.284 123.870 120.570 0.028 0.000 2.330 362 I HA 0.405 4.575 4.170 -0.000 0.000 0.289 362 I C 0.780 176.974 176.117 0.127 0.000 1.001 362 I CA -0.622 60.728 61.300 0.084 0.000 1.193 362 I CB 1.282 39.325 38.000 0.071 0.000 1.345 362 I HN 0.828 nan 8.210 nan 0.000 0.461 363 G N 4.787 113.646 108.800 0.098 0.000 2.406 363 G HA2 0.372 4.332 3.960 -0.000 0.000 0.251 363 G HA3 0.372 4.332 3.960 -0.000 0.000 0.251 363 G C 0.559 175.516 174.900 0.095 0.000 1.271 363 G CA -0.234 44.901 45.100 0.060 0.000 0.859 363 G HN 0.627 nan 8.290 nan 0.000 0.540 364 V N -0.348 119.642 119.914 0.127 0.000 3.199 364 V HA 0.288 4.408 4.120 -0.000 0.000 0.331 364 V C 0.218 176.345 176.094 0.055 0.000 1.446 364 V CA 0.231 62.576 62.300 0.075 0.000 1.120 364 V CB 0.513 32.380 31.823 0.073 0.000 1.051 364 V HN 0.636 nan 8.190 nan 0.000 0.495 365 D N 1.078 121.528 120.400 0.084 0.000 2.535 365 D HA 0.296 4.936 4.640 -0.000 0.000 0.229 365 D C 0.300 176.579 176.300 -0.034 0.000 1.238 365 D CA 0.429 54.447 54.000 0.030 0.000 0.824 365 D CB 1.258 42.090 40.800 0.054 0.000 1.045 365 D HN 0.570 nan 8.370 nan 0.000 0.500 366 V N -3.714 116.167 119.914 -0.055 0.000 3.206 366 V HA 0.918 5.038 4.120 -0.000 0.000 0.305 366 V C -0.700 175.329 176.094 -0.110 0.000 1.257 366 V CA -0.601 61.572 62.300 -0.211 0.000 1.057 366 V CB 1.930 33.481 31.823 -0.452 0.000 1.075 366 V HN 0.054 nan 8.190 nan 0.000 0.443 367 T N -0.266 114.242 114.554 -0.077 0.000 2.927 367 T HA 0.410 4.760 4.350 -0.000 0.000 0.350 367 T C 0.269 175.047 174.700 0.130 0.000 1.746 367 T CA 0.320 62.428 62.100 0.013 0.000 1.081 367 T CB 1.530 70.353 68.868 -0.075 0.000 1.551 367 T HN 1.904 nan 8.240 nan 0.000 0.489 368 S N 1.770 117.560 115.700 0.150 0.000 2.556 368 S HA 0.285 4.755 4.470 -0.000 0.000 0.216 368 S C 0.644 175.344 174.600 0.167 0.000 0.970 368 S CA -0.212 58.139 58.200 0.251 0.000 0.912 368 S CB -0.144 63.187 63.200 0.218 0.000 0.790 368 S HN 0.646 nan 8.310 nan 0.000 0.504 369 K N 1.308 121.744 120.400 0.060 0.000 2.485 369 K HA 0.008 4.328 4.320 -0.000 0.000 0.277 369 K C 1.175 177.778 176.600 0.005 0.000 0.990 369 K CA -0.067 56.246 56.287 0.043 0.000 0.994 369 K CB 0.214 32.682 32.500 -0.054 0.000 0.906 369 K HN 0.422 nan 8.250 nan 0.000 0.488 370 Y N 2.706 123.039 120.300 0.054 0.000 2.114 370 Y HA -0.305 4.245 4.550 -0.000 0.000 0.282 370 Y C 1.555 177.464 175.900 0.015 0.000 1.165 370 Y CA 1.810 59.940 58.100 0.050 0.000 1.148 370 Y CB -0.630 37.858 38.460 0.047 0.000 0.972 370 Y HN 0.831 nan 8.280 nan 0.000 0.504 371 D N -0.013 119.666 120.400 -1.201 0.000 2.182 371 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 371 D C 1.575 177.669 176.300 -0.344 0.000 0.986 371 D CA 1.738 55.241 54.000 -0.829 0.000 0.847 371 D CB -0.450 39.800 40.800 -0.917 0.000 0.942 371 D HN 0.434 nan 8.370 nan 0.000 0.467 372 M N 0.094 119.523 119.600 -0.285 0.000 2.367 372 M HA 0.135 4.615 4.480 -0.000 0.000 0.256 372 M C 0.334 176.497 176.300 -0.229 0.000 1.091 372 M CA -0.112 55.060 55.300 -0.214 0.000 1.049 372 M CB 0.065 32.546 32.600 -0.198 0.000 1.406 372 M HN 0.088 nan 8.290 nan 0.000 0.498 373 R N 1.802 122.175 120.500 -0.210 0.000 2.537 373 R HA 0.353 4.693 4.340 -0.000 0.000 0.280 373 R C -0.040 176.072 176.300 -0.314 0.000 1.058 373 R CA 0.315 56.214 56.100 -0.334 0.000 1.057 373 R CB 0.389 30.619 30.300 -0.116 0.000 0.973 373 R HN 0.153 nan 8.270 nan 0.000 0.438 374 S N 0.828 116.183 115.700 -0.575 0.000 2.724 374 S HA 0.174 4.644 4.470 -0.000 0.000 0.278 374 S C -0.454 173.827 174.600 -0.532 0.000 1.190 374 S CA -0.708 57.279 58.200 -0.354 0.000 0.860 374 S CB 1.124 64.186 63.200 -0.230 0.000 1.206 374 S HN 0.576 nan 8.310 nan 0.000 0.507 375 D N 1.082 121.386 120.400 -0.161 0.000 2.149 375 D HA 0.023 4.663 4.640 -0.000 0.000 0.201 375 D C 1.694 177.963 176.300 -0.051 0.000 0.972 375 D CA 0.986 54.995 54.000 0.016 0.000 0.835 375 D CB -0.271 40.579 40.800 0.083 0.000 0.966 375 D HN 0.510 nan 8.370 nan 0.000 0.476 376 N N 0.308 118.940 118.700 -0.113 0.000 2.166 376 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 376 N C 1.753 177.167 175.510 -0.159 0.000 1.019 376 N CA 0.854 53.843 53.050 -0.101 0.000 0.856 376 N CB -0.072 38.349 38.487 -0.109 0.000 0.993 376 N HN 0.096 nan 8.380 nan 0.000 0.426 377 M N 0.038 119.441 119.600 -0.329 0.000 2.086 377 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 377 M C 1.588 177.738 176.300 -0.250 0.000 1.067 377 M CA 1.644 56.667 55.300 -0.463 0.000 1.116 377 M CB -0.789 31.328 32.600 -0.804 0.000 1.348 377 M HN 0.261 nan 8.290 nan 0.000 0.407 378 W N -0.065 121.296 121.300 0.102 0.000 2.425 378 W HA -0.108 4.552 4.660 -0.000 0.000 0.277 378 W C 2.202 178.803 176.519 0.138 0.000 1.231 378 W CA 0.156 57.611 57.345 0.184 0.000 1.248 378 W CB -0.243 29.292 29.460 0.124 0.000 1.117 378 W HN 0.117 nan 8.180 nan 0.000 0.568 379 K N 0.696 121.238 120.400 0.236 0.000 2.002 379 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 379 K C 1.922 178.585 176.600 0.105 0.000 1.048 379 K CA 1.437 57.807 56.287 0.139 0.000 0.930 379 K CB -0.337 32.197 32.500 0.057 0.000 0.714 379 K HN -0.132 nan 8.250 nan 0.000 0.438 380 R N -0.329 120.188 120.500 0.028 0.000 2.132 380 R HA -0.212 4.128 4.340 -0.000 0.000 0.233 380 R C 2.071 178.430 176.300 0.097 0.000 1.125 380 R CA 2.165 58.240 56.100 -0.040 0.000 0.914 380 R CB -0.875 29.325 30.300 -0.166 0.000 0.845 380 R HN 0.315 nan 8.270 nan 0.000 0.431 381 Y N -0.216 120.223 120.300 0.232 0.000 2.096 381 Y HA -0.371 4.179 4.550 -0.000 0.000 0.278 381 Y C 2.422 178.463 175.900 0.235 0.000 1.192 381 Y CA 1.044 59.331 58.100 0.313 0.000 1.143 381 Y CB -0.368 38.316 38.460 0.375 0.000 0.963 381 Y HN 0.409 nan 8.280 nan 0.000 0.505 382 A N -0.092 122.944 122.820 0.360 0.000 2.024 382 A HA -0.213 4.107 4.320 -0.000 0.000 0.220 382 A C 1.757 179.426 177.584 0.142 0.000 1.164 382 A CA 2.035 54.198 52.037 0.211 0.000 0.643 382 A CB -0.527 18.570 19.000 0.161 0.000 0.806 382 A HN 0.456 nan 8.150 nan 0.000 0.451 383 D N -1.754 118.714 120.400 0.114 0.000 2.162 383 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 383 D C 1.631 177.949 176.300 0.030 0.000 0.967 383 D CA 0.993 55.011 54.000 0.029 0.000 0.840 383 D CB -0.315 40.446 40.800 -0.064 0.000 0.972 383 D HN 0.669 nan 8.370 nan 0.000 0.482 384 Y N 1.346 121.683 120.300 0.061 0.000 2.145 384 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 384 Y C 2.577 178.431 175.900 -0.076 0.000 1.145 384 Y CA 0.644 58.748 58.100 0.006 0.000 1.148 384 Y CB -0.062 38.455 38.460 0.096 0.000 0.981 384 Y HN -0.110 nan 8.280 nan 0.000 0.507 385 L N -1.031 120.288 121.223 0.161 0.000 1.970 385 L HA -0.299 4.041 4.340 -0.000 0.000 0.212 385 L C 2.350 179.225 176.870 0.010 0.000 1.071 385 L CA 1.054 55.910 54.840 0.028 0.000 0.751 385 L CB -0.884 41.203 42.059 0.045 0.000 0.889 385 L HN 0.258 nan 8.230 nan 0.000 0.432 386 L N 0.246 121.493 121.223 0.040 0.000 1.978 386 L HA -0.299 4.041 4.340 -0.000 0.000 0.218 386 L C 2.691 179.656 176.870 0.158 0.000 1.075 386 L CA 1.914 56.799 54.840 0.074 0.000 0.767 386 L CB -0.641 41.480 42.059 0.103 0.000 0.890 386 L HN 0.173 nan 8.230 nan 0.000 0.434 387 K N -0.636 119.823 120.400 0.098 0.000 2.097 387 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 387 K C 1.955 178.542 176.600 -0.021 0.000 1.049 387 K CA 1.443 57.776 56.287 0.075 0.000 0.933 387 K CB -0.128 32.374 32.500 0.004 0.000 0.717 387 K HN 0.362 nan 8.250 nan 0.000 0.442 388 I N 0.089 120.549 120.570 -0.184 0.000 3.251 388 I HA -0.157 4.013 4.170 -0.000 0.000 0.277 388 I C 1.882 177.886 176.117 -0.190 0.000 1.268 388 I CA 0.119 61.147 61.300 -0.455 0.000 1.449 388 I CB -0.169 37.264 38.000 -0.944 0.000 1.083 388 I HN 0.155 nan 8.210 nan 0.000 0.464 389 Y N 1.976 122.147 120.300 -0.215 0.000 2.090 389 Y HA -0.248 4.301 4.550 -0.000 0.000 0.274 389 Y C 2.220 177.994 175.900 -0.210 0.000 1.110 389 Y CA 1.399 59.343 58.100 -0.260 0.000 1.092 389 Y CB -0.831 37.378 38.460 -0.418 0.000 0.992 389 Y HN -0.052 nan 8.280 nan 0.000 0.479 390 F N 0.961 120.853 119.950 -0.097 0.000 2.015 390 F HA -0.387 4.140 4.527 -0.000 0.000 0.297 390 F C 2.695 178.399 175.800 -0.159 0.000 1.141 390 F CA 2.073 59.962 58.000 -0.186 0.000 1.192 390 F CB -1.356 37.630 39.000 -0.023 0.000 0.957 390 F HN 0.244 nan 8.300 nan 0.000 0.491 391 Q N 1.436 121.318 119.800 0.136 0.000 2.534 391 Q HA -0.093 4.247 4.340 -0.000 0.000 0.218 391 Q C 0.508 176.529 176.000 0.034 0.000 0.989 391 Q CA 1.125 56.972 55.803 0.074 0.000 0.903 391 Q CB -1.200 27.590 28.738 0.086 0.000 0.942 391 Q HN 0.344 nan 8.270 nan 0.000 0.501 392 A N 0.552 123.348 122.820 -0.041 0.000 2.304 392 A HA 0.362 4.682 4.320 -0.000 0.000 0.271 392 A C 0.594 178.140 177.584 -0.063 0.000 1.091 392 A CA -0.128 51.883 52.037 -0.044 0.000 0.812 392 A CB 0.601 19.536 19.000 -0.108 0.000 1.056 392 A HN 0.318 nan 8.150 nan 0.000 0.489 393 K N -0.381 120.004 120.400 -0.026 0.000 2.367 393 K HA 0.445 4.765 4.320 -0.000 0.000 0.194 393 K C 0.381 176.957 176.600 -0.039 0.000 1.027 393 K CA 0.856 57.128 56.287 -0.024 0.000 1.075 393 K CB 0.008 32.511 32.500 0.005 0.000 0.845 393 K HN 0.877 nan 8.250 nan 0.000 0.529 394 A N -0.159 122.628 122.820 -0.054 0.000 3.251 394 A HA 0.318 4.638 4.320 -0.000 0.000 0.303 394 A C -1.370 176.182 177.584 -0.053 0.000 1.144 394 A CA -0.882 51.129 52.037 -0.044 0.000 0.606 394 A CB 0.185 19.184 19.000 -0.002 0.000 1.494 394 A HN 0.123 nan 8.150 nan 0.000 0.653 395 N N -0.407 118.291 118.700 -0.003 0.000 2.381 395 N HA 0.375 5.115 4.740 -0.000 0.000 0.241 395 N C -0.879 174.657 175.510 0.042 0.000 1.279 395 N CA 0.361 53.431 53.050 0.033 0.000 0.896 395 N CB 0.927 39.445 38.487 0.052 0.000 1.118 395 N HN 0.408 nan 8.380 nan 0.000 0.438 396 V N 2.108 122.067 119.914 0.074 0.000 2.487 396 V HA 0.266 4.386 4.120 -0.000 0.000 0.298 396 V C -0.346 175.775 176.094 0.046 0.000 1.028 396 V CA -0.843 61.491 62.300 0.057 0.000 0.860 396 V CB 1.775 33.636 31.823 0.064 0.000 0.991 396 V HN 0.414 nan 8.190 nan 0.000 0.427 397 L N 7.334 128.570 121.223 0.022 0.000 2.262 397 L HA 0.651 4.991 4.340 -0.000 0.000 0.288 397 L C -0.442 176.393 176.870 -0.058 0.000 1.035 397 L CA 0.233 55.075 54.840 0.004 0.000 0.820 397 L CB 1.298 43.362 42.059 0.008 0.000 1.204 397 L HN 0.444 nan 8.230 nan 0.000 0.424 398 V N 5.510 125.365 119.914 -0.099 0.000 2.532 398 V HA 0.528 4.648 4.120 -0.000 0.000 0.295 398 V C -0.224 175.638 176.094 -0.387 0.000 1.041 398 V CA -0.721 61.410 62.300 -0.280 0.000 0.926 398 V CB 1.716 33.333 31.823 -0.344 0.000 0.992 398 V HN 0.481 nan 8.190 nan 0.000 0.457 399 V N 4.827 124.439 119.914 -0.504 0.000 2.378 399 V HA 0.520 4.640 4.120 -0.000 0.000 0.288 399 V C -0.589 175.165 176.094 -0.566 0.000 1.016 399 V CA -0.429 61.634 62.300 -0.396 0.000 0.840 399 V CB 0.936 32.639 31.823 -0.201 0.000 0.994 399 V HN 0.635 nan 8.190 nan 0.000 0.431 400 F N 5.730 125.577 119.950 -0.171 0.000 2.440 400 F HA 0.543 5.070 4.527 0.000 0.000 0.328 400 F C -1.079 174.624 175.800 -0.160 0.000 1.070 400 F CA -2.283 55.601 58.000 -0.194 0.000 1.011 400 F CB 1.372 40.225 39.000 -0.243 0.000 1.226 400 F HN 0.282 nan 8.300 nan 0.000 0.491 401 P HA 0.016 nan 4.420 nan 0.000 0.230 401 P C -0.384 176.937 177.300 0.034 0.000 1.168 401 P CA 0.688 63.815 63.100 0.044 0.000 0.793 401 P CB 0.581 32.319 31.700 0.063 0.000 0.851 402 S N -2.462 113.235 115.700 -0.004 0.000 2.550 402 S HA 0.326 4.796 4.470 -0.000 0.000 0.270 402 S C 0.254 174.785 174.600 -0.115 0.000 1.145 402 S CA -0.663 57.523 58.200 -0.023 0.000 0.852 402 S CB 0.221 63.433 63.200 0.020 0.000 1.119 402 S HN -0.193 nan 8.310 nan 0.000 0.465 403 Y N 0.817 121.076 120.300 -0.069 0.000 2.333 403 Y HA -0.045 4.505 4.550 0.000 0.000 0.290 403 Y C 2.566 178.333 175.900 -0.222 0.000 1.144 403 Y CA 1.705 59.719 58.100 -0.144 0.000 1.228 403 Y CB -0.152 38.250 38.460 -0.095 0.000 0.985 403 Y HN 0.928 nan 8.280 nan 0.000 0.542 404 E N 0.795 120.970 120.200 -0.041 0.000 2.012 404 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 404 E C 2.081 178.496 176.600 -0.308 0.000 1.007 404 E CA 1.857 58.173 56.400 -0.140 0.000 0.816 404 E CB -0.359 29.282 29.700 -0.098 0.000 0.762 404 E HN 0.479 nan 8.360 nan 0.000 0.451 405 I N 0.974 121.330 120.570 -0.356 0.000 2.264 405 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 405 I C 2.859 178.551 176.117 -0.709 0.000 1.111 405 I CA 1.168 62.104 61.300 -0.607 0.000 1.382 405 I CB -0.267 37.494 38.000 -0.398 0.000 1.060 405 I HN 0.353 nan 8.210 nan 0.000 0.418 406 M N 0.549 119.657 119.600 -0.820 0.000 2.346 406 M HA -0.268 4.212 4.480 -0.000 0.000 0.263 406 M C 1.192 176.910 176.300 -0.969 0.000 1.064 406 M CA 1.990 56.298 55.300 -1.653 0.000 1.083 406 M CB -0.152 31.694 32.600 -1.256 0.000 1.399 406 M HN 0.123 nan 8.290 nan 0.000 0.435 407 D N -0.197 119.852 120.400 -0.585 0.000 2.197 407 D HA 0.005 4.645 4.640 -0.000 0.000 0.212 407 D C 1.853 177.953 176.300 -0.332 0.000 0.963 407 D CA 0.989 54.761 54.000 -0.381 0.000 0.864 407 D CB 0.096 40.739 40.800 -0.262 0.000 1.009 407 D HN 0.349 nan 8.370 nan 0.000 0.479 408 R N 0.017 120.263 120.500 -0.424 0.000 2.189 408 R HA 0.008 4.348 4.340 -0.000 0.000 0.218 408 R C 1.723 177.901 176.300 -0.203 0.000 1.074 408 R CA 0.507 56.401 56.100 -0.344 0.000 0.991 408 R CB 0.130 30.069 30.300 -0.603 0.000 0.883 408 R HN 0.149 nan 8.270 nan 0.000 0.457 409 V N -0.001 119.761 119.914 -0.255 0.000 2.685 409 V HA -0.074 4.046 4.120 -0.000 0.000 0.244 409 V C 1.910 177.990 176.094 -0.023 0.000 1.054 409 V CA 0.956 63.254 62.300 -0.005 0.000 1.076 409 V CB -0.123 31.769 31.823 0.115 0.000 0.725 409 V HN 0.146 nan 8.190 nan 0.000 0.467 410 M N 1.305 120.810 119.600 -0.159 0.000 2.288 410 M HA -0.044 4.436 4.480 -0.000 0.000 0.266 410 M C 2.217 178.460 176.300 -0.095 0.000 1.072 410 M CA 1.464 56.687 55.300 -0.128 0.000 1.132 410 M CB -0.455 32.006 32.600 -0.232 0.000 1.386 410 M HN 0.454 nan 8.290 nan 0.000 0.432 411 S N -0.602 115.035 115.700 -0.105 0.000 2.595 411 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 411 S C 1.673 176.255 174.600 -0.030 0.000 0.974 411 S CA 0.256 58.415 58.200 -0.069 0.000 0.942 411 S CB -0.327 62.829 63.200 -0.074 0.000 0.766 411 S HN 0.357 nan 8.310 nan 0.000 0.536 412 R N 0.698 121.191 120.500 -0.012 0.000 2.074 412 R HA 0.365 4.705 4.340 -0.000 0.000 0.218 412 R C 0.337 176.638 176.300 0.002 0.000 1.137 412 R CA -0.066 56.044 56.100 0.016 0.000 0.998 412 R CB -1.315 29.019 30.300 0.057 0.000 0.895 412 R HN 0.396 nan 8.270 nan 0.000 0.442 413 I N 2.322 122.886 120.570 -0.010 0.000 2.845 413 I HA -0.128 4.042 4.170 -0.000 0.000 0.290 413 I C 0.544 176.627 176.117 -0.056 0.000 1.202 413 I CA 0.914 62.190 61.300 -0.040 0.000 1.406 413 I CB 0.163 38.120 38.000 -0.071 0.000 1.383 413 I HN -0.014 nan 8.210 nan 0.000 0.549 414 S N 6.761 122.433 115.700 -0.048 0.000 2.577 414 S HA 0.438 4.908 4.470 -0.000 0.000 0.239 414 S C 0.213 174.770 174.600 -0.071 0.000 1.236 414 S CA -0.449 57.726 58.200 -0.041 0.000 1.233 414 S CB -0.408 62.786 63.200 -0.010 0.000 0.908 414 S HN 0.350 nan 8.310 nan 0.000 0.493 415 L N 1.581 122.716 121.223 -0.146 0.000 2.341 415 L HA 0.573 4.913 4.340 -0.000 0.000 0.267 415 L C -2.007 174.739 176.870 -0.208 0.000 1.022 415 L CA -2.601 52.086 54.840 -0.256 0.000 0.844 415 L CB 0.596 42.319 42.059 -0.560 0.000 1.436 415 L HN -0.037 nan 8.230 nan 0.000 0.483 416 P HA 0.147 nan 4.420 nan 0.000 0.256 416 P C -1.426 175.816 177.300 -0.097 0.000 1.689 416 P CA -0.262 62.770 63.100 -0.112 0.000 1.124 416 P CB -0.088 31.583 31.700 -0.048 0.000 1.766 417 K N 2.079 122.442 120.400 -0.062 0.000 2.210 417 K HA 0.501 4.821 4.320 -0.000 0.000 0.236 417 K C -1.201 175.468 176.600 0.114 0.000 1.016 417 K CA -0.999 55.284 56.287 -0.007 0.000 0.913 417 K CB 1.258 33.731 32.500 -0.044 0.000 1.141 417 K HN 0.127 nan 8.250 nan 0.000 0.462 418 Y N 0.189 120.475 120.300 -0.023 0.000 2.325 418 Y HA 0.217 4.767 4.550 -0.000 0.000 0.336 418 Y C -1.801 174.105 175.900 0.011 0.000 1.130 418 Y CA -1.008 57.089 58.100 -0.006 0.000 1.264 418 Y CB 1.076 39.537 38.460 0.003 0.000 1.128 418 Y HN 0.342 nan 8.280 nan 0.000 0.469 419 V N 6.327 126.013 119.914 -0.381 0.000 2.267 419 V HA 0.142 4.262 4.120 -0.000 0.000 0.254 419 V C 0.542 176.331 176.094 -0.508 0.000 1.144 419 V CA -0.590 61.498 62.300 -0.353 0.000 0.992 419 V CB 0.327 32.032 31.823 -0.196 0.000 1.199 419 V HN 0.712 nan 8.190 nan 0.000 0.493 420 E N 3.299 123.115 120.200 -0.639 0.000 2.534 420 E HA 0.075 4.425 4.350 -0.000 0.000 0.264 420 E C -0.252 176.279 176.600 -0.114 0.000 0.981 420 E CA 0.644 56.786 56.400 -0.430 0.000 0.948 420 E CB 0.857 30.445 29.700 -0.187 0.000 0.934 420 E HN 0.696 nan 8.360 nan 0.000 0.459 421 S N 3.086 118.763 115.700 -0.038 0.000 2.602 421 S HA 0.211 4.681 4.470 -0.000 0.000 0.301 421 S C -0.283 174.311 174.600 -0.010 0.000 1.091 421 S CA 0.163 58.387 58.200 0.041 0.000 0.895 421 S CB 0.487 63.694 63.200 0.011 0.000 1.090 421 S HN 0.662 nan 8.310 nan 0.000 0.449 422 E N 2.264 122.446 120.200 -0.031 0.000 4.312 422 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 422 E C 0.435 177.038 176.600 0.005 0.000 1.286 422 E CA 2.335 58.711 56.400 -0.041 0.000 2.287 422 E CB -1.446 28.216 29.700 -0.062 0.000 1.864 422 E HN 0.762 nan 8.360 nan 0.000 0.348 423 D N 0.001 120.414 120.400 0.021 0.000 2.928 423 D HA 0.132 4.772 4.640 -0.000 0.000 0.265 423 D C -0.450 175.896 176.300 0.076 0.000 1.542 423 D CA 1.414 55.442 54.000 0.046 0.000 1.133 423 D CB 0.444 41.271 40.800 0.046 0.000 1.057 423 D HN 0.114 nan 8.370 nan 0.000 0.331 424 S N 0.675 116.439 115.700 0.106 0.000 3.530 424 S HA -0.124 4.346 4.470 -0.000 0.000 0.472 424 S C 0.332 175.028 174.600 0.160 0.000 0.818 424 S CA 0.405 58.720 58.200 0.191 0.000 1.367 424 S CB -1.536 61.773 63.200 0.181 0.000 0.912 424 S HN 0.515 nan 8.310 nan 0.000 0.672 425 S N 1.161 116.937 115.700 0.126 0.000 2.587 425 S HA 0.417 4.887 4.470 -0.000 0.000 0.260 425 S C 1.647 176.299 174.600 0.088 0.000 1.353 425 S CA -0.414 57.840 58.200 0.089 0.000 0.995 425 S CB 0.651 63.889 63.200 0.064 0.000 0.912 425 S HN 0.507 nan 8.310 nan 0.000 0.568 426 V N 1.671 121.625 119.914 0.066 0.000 2.231 426 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 426 V C 2.834 178.962 176.094 0.056 0.000 1.054 426 V CA 2.288 64.622 62.300 0.056 0.000 1.015 426 V CB -1.240 30.603 31.823 0.033 0.000 0.638 426 V HN 0.859 nan 8.190 nan 0.000 0.444 427 E N 0.065 120.292 120.200 0.045 0.000 2.012 427 E HA -0.280 4.070 4.350 -0.000 0.000 0.197 427 E C 1.935 178.547 176.600 0.020 0.000 1.007 427 E CA 1.665 58.094 56.400 0.049 0.000 0.816 427 E CB -0.814 28.906 29.700 0.033 0.000 0.762 427 E HN 0.609 nan 8.360 nan 0.000 0.451 428 D N 0.769 121.170 120.400 0.002 0.000 3.000 428 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 428 D C 1.799 177.941 176.300 -0.264 0.000 1.110 428 D CA 1.439 55.403 54.000 -0.060 0.000 0.873 428 D CB -0.407 40.437 40.800 0.072 0.000 0.948 428 D HN 0.065 nan 8.370 nan 0.000 0.496 429 L N -0.560 120.565 121.223 -0.163 0.000 1.970 429 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 429 L C 2.157 178.933 176.870 -0.156 0.000 1.071 429 L CA 1.884 56.581 54.840 -0.238 0.000 0.751 429 L CB -1.140 40.968 42.059 0.080 0.000 0.889 429 L HN 0.267 nan 8.230 nan 0.000 0.432 430 Y N 0.491 120.716 120.300 -0.126 0.000 2.509 430 Y HA -0.082 4.468 4.550 -0.000 0.000 0.293 430 Y C 2.608 178.441 175.900 -0.112 0.000 1.133 430 Y CA 1.215 59.260 58.100 -0.092 0.000 1.283 430 Y CB -0.098 38.331 38.460 -0.051 0.000 1.001 430 Y HN 0.219 nan 8.280 nan 0.000 0.555 431 S N -0.634 114.989 115.700 -0.127 0.000 2.522 431 S HA 0.057 4.527 4.470 -0.000 0.000 0.227 431 S C 1.979 176.430 174.600 -0.248 0.000 0.986 431 S CA 0.630 58.730 58.200 -0.165 0.000 0.929 431 S CB -0.154 62.987 63.200 -0.098 0.000 0.769 431 S HN 0.548 nan 8.310 nan 0.000 0.529 432 A N 0.842 123.454 122.820 -0.347 0.000 2.063 432 A HA 0.373 4.693 4.320 -0.000 0.000 0.211 432 A C 1.235 178.663 177.584 -0.259 0.000 1.177 432 A CA 0.215 52.031 52.037 -0.370 0.000 0.759 432 A CB -0.060 18.499 19.000 -0.735 0.000 0.857 432 A HN 0.480 nan 8.150 nan 0.000 0.468 433 I N 0.652 121.039 120.570 -0.304 0.000 3.731 433 I HA 0.110 4.280 4.170 -0.000 0.000 0.341 433 I C -0.248 175.576 176.117 -0.488 0.000 1.532 433 I CA -0.041 61.087 61.300 -0.287 0.000 1.163 433 I CB 0.543 38.426 38.000 -0.196 0.000 1.339 433 I HN -0.036 nan 8.210 nan 0.000 0.449 434 S N 2.571 118.019 115.700 -0.420 0.000 3.919 434 S HA 0.368 4.838 4.470 -0.000 0.000 0.245 434 S C 1.432 175.896 174.600 -0.226 0.000 1.344 434 S CA 0.289 58.252 58.200 -0.397 0.000 0.896 434 S CB 0.266 63.309 63.200 -0.261 0.000 1.557 434 S HN 0.653 nan 8.310 nan 0.000 0.468 435 A N 2.381 125.077 122.820 -0.207 0.000 3.100 435 A HA -0.263 4.057 4.320 -0.000 0.000 0.268 435 A C 1.651 179.189 177.584 -0.077 0.000 1.227 435 A CA 1.210 53.184 52.037 -0.105 0.000 0.967 435 A CB -2.067 16.890 19.000 -0.071 0.000 1.066 435 A HN 0.643 nan 8.150 nan 0.000 0.787 436 N N 0.707 119.351 118.700 -0.094 0.000 2.626 436 N HA -0.039 4.701 4.740 -0.000 0.000 0.193 436 N C 0.532 176.029 175.510 -0.021 0.000 1.213 436 N CA 1.253 54.270 53.050 -0.055 0.000 0.914 436 N CB -1.057 37.390 38.487 -0.066 0.000 0.994 436 N HN 0.915 nan 8.380 nan 0.000 0.447 437 N N -0.803 117.880 118.700 -0.028 0.000 5.393 437 N HA -0.238 4.502 4.740 -0.000 0.000 0.330 437 N C -0.991 174.522 175.510 0.004 0.000 0.915 437 N CA 0.453 53.496 53.050 -0.011 0.000 1.070 437 N CB -0.676 37.815 38.487 0.007 0.000 0.848 437 N HN 0.119 nan 8.380 nan 0.000 0.486 438 K N 0.586 120.983 120.400 -0.005 0.000 2.524 438 K HA 0.244 4.564 4.320 -0.000 0.000 0.279 438 K C -0.708 176.015 176.600 0.206 0.000 0.993 438 K CA 0.274 56.567 56.287 0.011 0.000 1.030 438 K CB 0.684 33.001 32.500 -0.306 0.000 0.891 438 K HN 0.311 nan 8.250 nan 0.000 0.488 439 V N 4.984 125.025 119.914 0.212 0.000 2.733 439 V HA 0.202 4.322 4.120 -0.000 0.000 0.306 439 V C -1.253 174.941 176.094 0.168 0.000 1.084 439 V CA -1.010 61.390 62.300 0.166 0.000 0.905 439 V CB 1.842 33.710 31.823 0.074 0.000 1.010 439 V HN 0.591 nan 8.190 nan 0.000 0.424 440 L N 7.897 129.152 121.223 0.053 0.000 2.302 440 L HA 0.519 4.859 4.340 -0.000 0.000 0.285 440 L C -0.282 176.620 176.870 0.053 0.000 1.090 440 L CA 0.135 54.986 54.840 0.019 0.000 0.866 440 L CB 0.545 42.512 42.059 -0.153 0.000 1.244 440 L HN 0.624 nan 8.230 nan 0.000 0.435 441 I N 4.039 124.663 120.570 0.091 0.000 2.352 441 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 441 I C 1.026 177.194 176.117 0.084 0.000 1.036 441 I CA -0.168 61.202 61.300 0.116 0.000 1.336 441 I CB 1.214 39.305 38.000 0.152 0.000 1.407 441 I HN 0.543 nan 8.210 nan 0.000 0.497 442 G N 4.023 112.861 108.800 0.063 0.000 2.356 442 G HA2 0.638 4.598 3.960 -0.000 0.000 0.322 442 G HA3 0.638 4.598 3.960 -0.000 0.000 0.322 442 G C -0.678 174.254 174.900 0.053 0.000 1.125 442 G CA -0.338 44.857 45.100 0.158 0.000 0.885 442 G HN 0.695 nan 8.290 nan 0.000 0.467 443 S N -0.131 115.642 115.700 0.122 0.000 2.548 443 S HA 0.544 5.014 4.470 -0.000 0.000 0.278 443 S C -1.046 173.544 174.600 -0.017 0.000 1.150 443 S CA -0.750 57.451 58.200 0.001 0.000 0.907 443 S CB 1.604 64.803 63.200 -0.002 0.000 1.108 443 S HN 0.683 nan 8.310 nan 0.000 0.459 444 V N 2.077 121.851 119.914 -0.233 0.000 2.481 444 V HA 0.626 4.746 4.120 -0.000 0.000 0.286 444 V C 1.420 177.420 176.094 -0.157 0.000 1.042 444 V CA -0.202 61.915 62.300 -0.305 0.000 0.928 444 V CB 1.393 32.679 31.823 -0.895 0.000 0.986 444 V HN 1.241 nan 8.190 nan 0.000 0.462 445 G N 4.011 112.770 108.800 -0.068 0.000 3.022 445 G HA2 0.055 4.015 3.960 -0.000 0.000 0.246 445 G HA3 0.055 4.015 3.960 -0.000 0.000 0.246 445 G C 0.472 175.396 174.900 0.041 0.000 0.859 445 G CA 0.005 45.104 45.100 -0.001 0.000 1.941 445 G HN 0.888 nan 8.290 nan 0.000 0.589 446 K N 0.237 120.660 120.400 0.038 0.000 2.992 446 K HA 0.549 4.869 4.320 -0.000 0.000 0.178 446 K C 0.926 177.571 176.600 0.075 0.000 1.122 446 K CA -0.412 55.924 56.287 0.081 0.000 0.926 446 K CB 0.677 33.254 32.500 0.130 0.000 1.121 446 K HN 0.430 nan 8.250 nan 0.000 0.610 447 G N 2.822 111.661 108.800 0.065 0.000 2.602 447 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.310 447 G HA3 -0.487 3.473 3.960 -0.000 0.000 0.310 447 G C 0.520 175.459 174.900 0.065 0.000 1.183 447 G CA 0.667 45.802 45.100 0.058 0.000 0.979 447 G HN 0.524 nan 8.290 nan 0.000 0.545 448 K N -1.508 118.931 120.400 0.066 0.000 10.016 448 K HA -0.282 4.038 4.320 -0.000 0.000 0.490 448 K C 1.194 177.839 176.600 0.074 0.000 0.480 448 K CA 2.134 58.468 56.287 0.077 0.000 1.713 448 K CB -1.475 31.095 32.500 0.117 0.000 0.812 448 K HN 1.157 nan 8.250 nan 0.000 1.161 449 L N 1.467 122.735 121.223 0.074 0.000 2.312 449 L HA 0.438 4.778 4.340 -0.000 0.000 0.287 449 L C -0.154 176.757 176.870 0.069 0.000 1.091 449 L CA 0.987 55.872 54.840 0.075 0.000 0.846 449 L CB 0.174 42.273 42.059 0.068 0.000 1.219 449 L HN 0.497 nan 8.230 nan 0.000 0.439 450 A N 3.426 126.289 122.820 0.072 0.000 2.519 450 A HA 0.539 4.859 4.320 -0.000 0.000 0.298 450 A C -0.951 176.675 177.584 0.070 0.000 0.963 450 A CA -0.587 51.494 52.037 0.073 0.000 0.624 450 A CB 0.194 19.244 19.000 0.083 0.000 1.356 450 A HN 0.593 nan 8.150 nan 0.000 0.441 451 E N -1.077 119.167 120.200 0.073 0.000 7.553 451 E HA 0.123 4.473 4.350 -0.000 0.000 0.426 451 E C 0.944 177.568 176.600 0.040 0.000 0.455 451 E CA 1.508 57.945 56.400 0.062 0.000 0.852 451 E CB -0.990 28.743 29.700 0.056 0.000 0.955 451 E HN 2.839 nan 8.360 nan 0.000 0.262 452 G N 2.305 111.125 108.800 0.034 0.000 2.562 452 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.241 452 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.241 452 G C 0.589 175.504 174.900 0.025 0.000 1.120 452 G CA 0.574 45.689 45.100 0.024 0.000 0.673 452 G HN 1.093 nan 8.290 nan 0.000 0.519 453 I N 0.016 120.606 120.570 0.034 0.000 2.352 453 I HA 0.461 4.631 4.170 -0.000 0.000 0.303 453 I C 0.954 177.092 176.117 0.036 0.000 1.194 453 I CA -0.424 60.897 61.300 0.035 0.000 1.518 453 I CB -0.146 37.887 38.000 0.056 0.000 1.489 453 I HN 0.281 nan 8.210 nan 0.000 0.702 454 E N 5.259 125.473 120.200 0.023 0.000 4.160 454 E HA 0.014 4.364 4.350 -0.000 0.000 0.567 454 E C 0.863 177.482 176.600 0.032 0.000 0.435 454 E CA 0.805 57.220 56.400 0.025 0.000 3.714 454 E CB 0.074 29.783 29.700 0.015 0.000 2.058 454 E HN 0.795 nan 8.360 nan 0.000 0.333 455 L N -3.008 118.230 121.223 0.026 0.000 5.473 455 L HA 0.236 4.576 4.340 -0.000 0.000 0.554 455 L C -0.724 176.166 176.870 0.033 0.000 0.724 455 L CA -0.058 54.807 54.840 0.041 0.000 2.268 455 L CB -0.878 41.209 42.059 0.047 0.000 1.746 455 L HN 0.135 nan 8.230 nan 0.000 0.567 456 R N 2.538 123.045 120.500 0.011 0.000 2.202 456 R HA 0.493 4.833 4.340 -0.000 0.000 0.334 456 R C 0.269 176.558 176.300 -0.019 0.000 1.036 456 R CA 0.401 56.504 56.100 0.006 0.000 0.878 456 R CB 1.017 31.321 30.300 0.007 0.000 1.067 456 R HN 0.640 nan 8.270 nan 0.000 0.457 457 N N 1.317 120.018 118.700 0.002 0.000 2.196 457 N HA 0.042 4.782 4.740 -0.000 0.000 0.115 457 N C 0.261 175.777 175.510 0.010 0.000 1.544 457 N CA -0.902 52.143 53.050 -0.008 0.000 1.134 457 N CB 0.197 38.713 38.487 0.049 0.000 1.116 457 N HN 0.211 nan 8.380 nan 0.000 0.315 458 N N 1.040 119.759 118.700 0.031 0.000 2.678 458 N HA -0.074 4.666 4.740 -0.000 0.000 0.199 458 N C -0.778 174.746 175.510 0.023 0.000 1.353 458 N CA 1.044 54.110 53.050 0.027 0.000 0.916 458 N CB -0.634 37.874 38.487 0.035 0.000 1.057 458 N HN 0.547 nan 8.380 nan 0.000 0.449 459 D N 0.243 120.656 120.400 0.021 0.000 2.862 459 D HA -0.131 4.509 4.640 -0.000 0.000 0.243 459 D C -1.114 175.200 176.300 0.023 0.000 1.049 459 D CA 0.291 54.303 54.000 0.020 0.000 0.789 459 D CB -0.949 39.861 40.800 0.017 0.000 1.055 459 D HN 0.206 nan 8.370 nan 0.000 0.433 460 R N 0.548 121.065 120.500 0.028 0.000 2.658 460 R HA 0.266 4.606 4.340 -0.000 0.000 0.287 460 R C -0.219 176.102 176.300 0.036 0.000 1.209 460 R CA -0.251 55.867 56.100 0.030 0.000 1.046 460 R CB 1.190 31.508 30.300 0.031 0.000 1.247 460 R HN 0.266 nan 8.270 nan 0.000 0.405 461 S N 3.749 119.469 115.700 0.034 0.000 2.973 461 S HA -0.025 4.445 4.470 -0.000 0.000 0.357 461 S C 1.622 176.248 174.600 0.043 0.000 1.159 461 S CA -0.199 58.024 58.200 0.038 0.000 1.423 461 S CB -0.101 63.121 63.200 0.036 0.000 1.115 461 S HN 0.625 nan 8.310 nan 0.000 0.563 462 L N 2.531 123.786 121.223 0.054 0.000 2.456 462 L HA -0.061 4.279 4.340 -0.000 0.000 0.225 462 L C 1.075 177.976 176.870 0.052 0.000 1.142 462 L CA 0.957 55.834 54.840 0.062 0.000 0.796 462 L CB -1.075 41.040 42.059 0.094 0.000 0.920 462 L HN 0.838 nan 8.230 nan 0.000 0.446 463 I N -3.780 116.819 120.570 0.047 0.000 2.436 463 I HA 0.276 4.446 4.170 -0.000 0.000 0.289 463 I C 0.966 177.108 176.117 0.042 0.000 1.010 463 I CA -0.452 60.874 61.300 0.044 0.000 1.098 463 I CB 1.967 39.994 38.000 0.044 0.000 1.266 463 I HN -0.105 nan 8.210 nan 0.000 0.434 464 S N 2.451 118.177 115.700 0.043 0.000 2.499 464 S HA 0.261 4.731 4.470 -0.000 0.000 0.225 464 S C 0.039 174.689 174.600 0.083 0.000 1.050 464 S CA -0.025 58.208 58.200 0.054 0.000 0.928 464 S CB -0.340 62.887 63.200 0.044 0.000 0.803 464 S HN 0.797 nan 8.310 nan 0.000 0.506 465 D N 0.859 121.314 120.400 0.093 0.000 2.505 465 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 465 D C -1.504 174.860 176.300 0.107 0.000 1.082 465 D CA -0.488 53.608 54.000 0.160 0.000 0.839 465 D CB 2.318 43.249 40.800 0.219 0.000 1.317 465 D HN 0.058 nan 8.370 nan 0.000 0.497 466 V N 2.408 122.387 119.914 0.109 0.000 2.378 466 V HA 0.408 4.528 4.120 -0.000 0.000 0.288 466 V C -0.290 175.842 176.094 0.064 0.000 1.016 466 V CA -0.780 61.535 62.300 0.025 0.000 0.840 466 V CB 1.525 33.312 31.823 -0.060 0.000 0.994 466 V HN 0.346 nan 8.190 nan 0.000 0.431 467 V N 5.927 125.839 119.914 -0.003 0.000 2.435 467 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 467 V C -0.264 175.744 176.094 -0.144 0.000 1.030 467 V CA -0.551 61.731 62.300 -0.030 0.000 0.881 467 V CB 1.932 33.681 31.823 -0.123 0.000 0.983 467 V HN 0.597 nan 8.190 nan 0.000 0.445 468 I N 5.306 125.813 120.570 -0.105 0.000 2.371 468 I HA 0.291 4.461 4.170 -0.000 0.000 0.282 468 I C -0.002 176.035 176.117 -0.133 0.000 1.031 468 I CA -0.561 60.661 61.300 -0.129 0.000 1.180 468 I CB 1.376 39.339 38.000 -0.062 0.000 1.336 468 I HN 0.255 nan 8.210 nan 0.000 0.467 469 V N 6.677 126.389 119.914 -0.337 0.000 2.405 469 V HA 0.587 4.707 4.120 -0.000 0.000 0.264 469 V C 1.050 176.985 176.094 -0.264 0.000 1.048 469 V CA 0.488 62.532 62.300 -0.426 0.000 0.966 469 V CB 0.301 31.682 31.823 -0.736 0.000 1.015 469 V HN 1.073 nan 8.190 nan 0.000 0.477 470 G N 5.654 114.373 108.800 -0.136 0.000 2.697 470 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.240 470 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.240 470 G C -0.512 174.232 174.900 -0.260 0.000 1.346 470 G CA -0.209 44.825 45.100 -0.111 0.000 0.887 470 G HN 0.727 nan 8.290 nan 0.000 0.569 471 I N 2.355 122.732 120.570 -0.322 0.000 2.362 471 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 471 I C -1.391 174.602 176.117 -0.207 0.000 0.994 471 I CA -1.988 59.038 61.300 -0.457 0.000 1.158 471 I CB 2.391 39.864 38.000 -0.878 0.000 1.315 471 I HN 0.376 nan 8.210 nan 0.000 0.451 472 P HA -0.045 nan 4.420 nan 0.000 0.269 472 P C -0.221 177.179 177.300 0.167 0.000 1.601 472 P CA 0.245 63.367 63.100 0.038 0.000 0.831 472 P CB -0.454 31.266 31.700 0.034 0.000 1.688 473 Y N 2.379 122.784 120.300 0.174 0.000 2.550 473 Y HA 0.088 4.638 4.550 -0.000 0.000 0.343 473 Y C -0.966 175.096 175.900 0.269 0.000 1.245 473 Y CA -2.231 56.032 58.100 0.272 0.000 1.462 473 Y CB 0.124 38.752 38.460 0.279 0.000 1.340 473 Y HN 0.112 nan 8.280 nan 0.000 0.604 474 P HA 0.105 nan 4.420 nan 0.000 0.286 474 P C -2.686 174.850 177.300 0.393 0.000 1.269 474 P CA -1.766 61.541 63.100 0.346 0.000 0.787 474 P CB 0.870 32.702 31.700 0.220 0.000 0.920 475 P HA 0.116 nan 4.420 nan 0.000 0.271 475 P C -2.229 175.240 177.300 0.281 0.000 1.216 475 P CA -1.658 61.604 63.100 0.271 0.000 0.771 475 P CB -0.365 31.445 31.700 0.184 0.000 0.864 476 P HA 0.070 nan 4.420 nan 0.000 0.237 476 P C -0.625 176.769 177.300 0.156 0.000 1.788 476 P CA 0.114 63.386 63.100 0.287 0.000 1.061 476 P CB -0.244 31.631 31.700 0.292 0.000 1.967 477 D N -0.017 120.467 120.400 0.140 0.000 2.569 477 D HA 0.143 4.783 4.640 -0.000 0.000 0.266 477 D C 0.792 177.151 176.300 0.099 0.000 1.164 477 D CA -0.651 53.421 54.000 0.120 0.000 1.071 477 D CB 0.181 41.069 40.800 0.147 0.000 1.183 477 D HN -0.173 nan 8.370 nan 0.000 0.613 478 D N -1.203 119.271 120.400 0.124 0.000 2.123 478 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 478 D C 1.601 177.923 176.300 0.037 0.000 0.992 478 D CA 1.196 55.288 54.000 0.154 0.000 0.833 478 D CB -0.402 40.597 40.800 0.332 0.000 0.954 478 D HN 0.449 nan 8.370 nan 0.000 0.455 479 Y N 1.178 121.255 120.300 -0.371 0.000 2.224 479 Y HA -0.180 4.370 4.550 0.000 0.000 0.289 479 Y C 2.094 177.825 175.900 -0.281 0.000 1.146 479 Y CA 0.914 58.624 58.100 -0.650 0.000 1.182 479 Y CB -0.303 37.456 38.460 -1.170 0.000 0.983 479 Y HN -0.076 nan 8.280 nan 0.000 0.524 480 L N 0.886 122.016 121.223 -0.155 0.000 2.093 480 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 480 L C 1.944 178.698 176.870 -0.192 0.000 1.085 480 L CA 1.803 56.530 54.840 -0.189 0.000 0.755 480 L CB -0.739 41.278 42.059 -0.070 0.000 0.904 480 L HN 0.130 nan 8.230 nan 0.000 0.435 481 K N -0.642 119.698 120.400 -0.100 0.000 2.217 481 K HA 0.018 4.338 4.320 -0.000 0.000 0.202 481 K C 1.872 178.420 176.600 -0.087 0.000 1.051 481 K CA 1.314 57.567 56.287 -0.056 0.000 0.952 481 K CB -0.069 32.437 32.500 0.011 0.000 0.736 481 K HN 0.378 nan 8.250 nan 0.000 0.453 482 I N 0.580 121.073 120.570 -0.128 0.000 3.251 482 I HA -0.117 4.053 4.170 -0.000 0.000 0.277 482 I C 1.799 177.781 176.117 -0.225 0.000 1.268 482 I CA 0.188 61.414 61.300 -0.123 0.000 1.449 482 I CB 0.072 38.052 38.000 -0.034 0.000 1.083 482 I HN 0.075 nan 8.210 nan 0.000 0.464 483 L N 1.412 122.437 121.223 -0.329 0.000 2.127 483 L HA 0.127 4.467 4.340 -0.000 0.000 0.203 483 L C 2.539 179.291 176.870 -0.197 0.000 1.080 483 L CA 1.754 56.395 54.840 -0.331 0.000 0.768 483 L CB -0.663 41.140 42.059 -0.428 0.000 0.924 483 L HN 0.135 nan 8.230 nan 0.000 0.444 484 A N -0.446 122.278 122.820 -0.161 0.000 2.015 484 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 484 A C 2.109 179.647 177.584 -0.077 0.000 1.163 484 A CA 1.489 53.465 52.037 -0.102 0.000 0.646 484 A CB -0.541 18.416 19.000 -0.072 0.000 0.806 484 A HN 0.743 nan 8.150 nan 0.000 0.448 485 Q N -1.598 118.154 119.800 -0.080 0.000 2.269 485 Q HA 0.039 4.379 4.340 -0.000 0.000 0.201 485 Q C 1.488 177.448 176.000 -0.067 0.000 0.946 485 Q CA 0.450 56.217 55.803 -0.059 0.000 0.877 485 Q CB -0.092 28.617 28.738 -0.048 0.000 0.963 485 Q HN 0.310 nan 8.270 nan 0.000 0.472 486 R N 0.620 121.066 120.500 -0.091 0.000 2.323 486 R HA 0.112 4.452 4.340 -0.000 0.000 0.198 486 R C 0.834 177.086 176.300 -0.080 0.000 0.988 486 R CA 0.406 56.452 56.100 -0.090 0.000 1.041 486 R CB 0.367 30.596 30.300 -0.119 0.000 0.926 486 R HN 0.199 nan 8.270 nan 0.000 0.476 487 V N -0.327 119.538 119.914 -0.081 0.000 3.253 487 V HA 0.065 4.185 4.120 -0.000 0.000 0.320 487 V C 0.497 176.554 176.094 -0.063 0.000 1.442 487 V CA -0.058 62.194 62.300 -0.080 0.000 1.097 487 V CB 0.118 31.878 31.823 -0.105 0.000 1.008 487 V HN 0.134 nan 8.190 nan 0.000 0.463 488 S N 1.388 117.058 115.700 -0.049 0.000 3.425 488 S HA -0.207 4.263 4.470 -0.000 0.000 0.377 488 S C 0.001 174.585 174.600 -0.027 0.000 0.989 488 S CA 0.675 58.855 58.200 -0.034 0.000 1.183 488 S CB -0.724 62.458 63.200 -0.030 0.000 0.908 488 S HN 0.393 nan 8.310 nan 0.000 0.472 489 L N 1.593 122.798 121.223 -0.029 0.000 2.387 489 L HA 0.438 4.778 4.340 -0.000 0.000 0.259 489 L C -0.290 176.585 176.870 0.008 0.000 1.050 489 L CA -0.758 54.077 54.840 -0.007 0.000 0.922 489 L CB 0.592 42.639 42.059 -0.021 0.000 1.280 489 L HN 0.057 nan 8.230 nan 0.000 0.449 490 K N 3.361 123.770 120.400 0.015 0.000 2.511 490 K HA -0.078 4.242 4.320 -0.000 0.000 0.277 490 K C 0.291 176.916 176.600 0.041 0.000 1.025 490 K CA 0.627 56.927 56.287 0.021 0.000 1.112 490 K CB -0.205 32.307 32.500 0.020 0.000 0.859 490 K HN 0.629 nan 8.250 nan 0.000 0.485 491 M N 4.342 123.969 119.600 0.045 0.000 3.254 491 M HA -0.024 4.456 4.480 -0.000 0.000 0.257 491 M C -0.632 175.718 176.300 0.083 0.000 1.490 491 M CA 0.149 55.501 55.300 0.087 0.000 1.620 491 M CB -0.704 31.955 32.600 0.098 0.000 1.157 491 M HN 0.875 nan 8.290 nan 0.000 0.541 492 N N 1.325 120.067 118.700 0.069 0.000 2.297 492 N HA 0.339 5.079 4.740 -0.000 0.000 0.173 492 N C 0.613 176.135 175.510 0.020 0.000 1.566 492 N CA -0.536 52.536 53.050 0.036 0.000 1.092 492 N CB 0.068 38.568 38.487 0.022 0.000 1.459 492 N HN 0.278 nan 8.380 nan 0.000 0.310 493 R N -0.321 120.178 120.500 -0.002 0.000 2.142 493 R HA 0.298 4.638 4.340 -0.000 0.000 0.204 493 R C 1.767 178.041 176.300 -0.042 0.000 1.059 493 R CA 0.972 57.054 56.100 -0.031 0.000 1.055 493 R CB -0.698 29.579 30.300 -0.038 0.000 0.976 493 R HN 0.627 nan 8.270 nan 0.000 0.483 494 E N 0.181 120.367 120.200 -0.024 0.000 2.171 494 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 494 E C 0.352 176.922 176.600 -0.051 0.000 0.997 494 E CA 1.372 57.754 56.400 -0.030 0.000 0.810 494 E CB 0.057 29.765 29.700 0.013 0.000 0.738 494 E HN 0.347 nan 8.360 nan 0.000 0.467 495 N N 0.247 118.957 118.700 0.017 0.000 2.236 495 N HA -0.028 4.712 4.740 -0.000 0.000 0.196 495 N C 0.953 176.503 175.510 0.067 0.000 1.114 495 N CA 0.042 53.135 53.050 0.073 0.000 0.859 495 N CB 0.400 38.993 38.487 0.177 0.000 0.982 495 N HN 0.120 nan 8.380 nan 0.000 0.493 496 E N 1.782 122.001 120.200 0.032 0.000 2.108 496 E HA -0.251 4.099 4.350 -0.000 0.000 0.203 496 E C 1.555 178.213 176.600 0.098 0.000 1.022 496 E CA 1.240 57.693 56.400 0.089 0.000 0.823 496 E CB 0.108 29.765 29.700 -0.071 0.000 0.744 496 E HN 0.549 nan 8.360 nan 0.000 0.456 497 E N -0.504 119.631 120.200 -0.107 0.000 2.005 497 E HA -0.171 4.179 4.350 -0.000 0.000 0.198 497 E C 2.204 178.840 176.600 0.059 0.000 1.010 497 E CA 1.324 57.649 56.400 -0.125 0.000 0.825 497 E CB -0.305 29.157 29.700 -0.397 0.000 0.769 497 E HN 0.232 nan 8.360 nan 0.000 0.456 498 F N 0.634 120.698 119.950 0.190 0.000 2.120 498 F HA -0.243 4.284 4.527 -0.000 0.000 0.300 498 F C 2.434 178.401 175.800 0.279 0.000 1.095 498 F CA 0.568 58.756 58.000 0.313 0.000 1.249 498 F CB -0.203 38.887 39.000 0.150 0.000 0.995 498 F HN 0.119 nan 8.300 nan 0.000 0.480 499 L N -1.826 119.558 121.223 0.269 0.000 2.109 499 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 499 L C 1.597 178.292 176.870 -0.291 0.000 1.086 499 L CA 1.316 56.112 54.840 -0.074 0.000 0.760 499 L CB -0.223 41.692 42.059 -0.241 0.000 0.910 499 L HN 0.120 nan 8.230 nan 0.000 0.437 500 F N -1.921 118.103 119.950 0.124 0.000 2.347 500 F HA 0.132 4.659 4.527 -0.000 0.000 0.266 500 F C 2.228 178.229 175.800 0.334 0.000 0.884 500 F CA -0.307 57.766 58.000 0.123 0.000 1.123 500 F CB -0.402 38.466 39.000 -0.221 0.000 1.098 500 F HN -0.349 nan 8.300 nan 0.000 0.803 501 K N 1.302 122.009 120.400 0.513 0.000 1.977 501 K HA -0.163 4.157 4.320 -0.000 0.000 0.218 501 K C 1.938 178.790 176.600 0.419 0.000 1.051 501 K CA 2.172 58.827 56.287 0.613 0.000 0.953 501 K CB -0.715 31.976 32.500 0.318 0.000 0.727 501 K HN 0.128 nan 8.250 nan 0.000 0.445 502 I N 1.414 122.125 120.570 0.235 0.000 2.074 502 I HA -0.311 3.859 4.170 -0.000 0.000 0.238 502 I C -0.805 175.357 176.117 0.075 0.000 1.037 502 I CA 1.754 63.105 61.300 0.084 0.000 1.301 502 I CB -1.295 36.688 38.000 -0.028 0.000 1.016 502 I HN 0.243 nan 8.210 nan 0.000 0.400 503 P HA -0.220 nan 4.420 nan 0.000 0.217 503 P C 1.269 178.701 177.300 0.220 0.000 1.148 503 P CA 2.299 65.486 63.100 0.146 0.000 0.828 503 P CB -0.118 31.706 31.700 0.208 0.000 0.783 504 A N -0.175 122.855 122.820 0.350 0.000 1.969 504 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 504 A C 2.400 180.182 177.584 0.330 0.000 1.169 504 A CA 0.949 53.205 52.037 0.365 0.000 0.635 504 A CB -1.470 17.835 19.000 0.508 0.000 0.810 504 A HN 0.139 nan 8.150 nan 0.000 0.445 505 L N -0.687 120.736 121.223 0.332 0.000 2.217 505 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 505 L C 2.409 179.345 176.870 0.110 0.000 1.107 505 L CA 0.670 55.661 54.840 0.250 0.000 0.783 505 L CB -0.171 41.958 42.059 0.116 0.000 0.919 505 L HN 0.276 nan 8.230 nan 0.000 0.442 506 V N -0.571 119.390 119.914 0.080 0.000 2.323 506 V HA -0.252 3.868 4.120 -0.000 0.000 0.244 506 V C 2.512 178.620 176.094 0.023 0.000 1.041 506 V CA 2.173 64.488 62.300 0.026 0.000 1.025 506 V CB -0.396 31.458 31.823 0.052 0.000 0.656 506 V HN 0.463 nan 8.190 nan 0.000 0.451 507 T N 1.064 115.661 114.554 0.073 0.000 2.597 507 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 507 T C 1.744 176.452 174.700 0.013 0.000 1.053 507 T CA 2.378 64.512 62.100 0.057 0.000 1.165 507 T CB -0.408 68.506 68.868 0.077 0.000 0.863 507 T HN 0.396 nan 8.240 nan 0.000 0.427 508 I N 0.908 121.487 120.570 0.016 0.000 2.091 508 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 508 I C 2.581 178.657 176.117 -0.069 0.000 1.061 508 I CA 1.669 62.946 61.300 -0.040 0.000 1.317 508 I CB -0.522 37.451 38.000 -0.046 0.000 1.031 508 I HN 0.194 nan 8.210 nan 0.000 0.401 509 K N 0.220 120.591 120.400 -0.049 0.000 2.103 509 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 509 K C 2.246 178.801 176.600 -0.074 0.000 1.048 509 K CA 1.100 57.351 56.287 -0.061 0.000 0.930 509 K CB -0.193 32.282 32.500 -0.041 0.000 0.716 509 K HN 0.216 nan 8.250 nan 0.000 0.444 510 Q N 0.042 119.790 119.800 -0.086 0.000 2.364 510 Q HA -0.049 4.291 4.340 -0.000 0.000 0.209 510 Q C 1.720 177.695 176.000 -0.042 0.000 0.977 510 Q CA 1.278 57.023 55.803 -0.096 0.000 0.885 510 Q CB 0.053 28.737 28.738 -0.090 0.000 0.941 510 Q HN 0.361 nan 8.270 nan 0.000 0.464 511 A N -0.353 122.439 122.820 -0.048 0.000 1.901 511 A HA 0.043 4.363 4.320 -0.000 0.000 0.210 511 A C 1.989 179.533 177.584 -0.068 0.000 1.208 511 A CA 0.281 52.290 52.037 -0.048 0.000 0.644 511 A CB -0.318 18.646 19.000 -0.061 0.000 0.863 511 A HN 0.311 nan 8.150 nan 0.000 0.454 512 I N 0.426 120.931 120.570 -0.109 0.000 2.567 512 I HA -0.185 3.985 4.170 -0.000 0.000 0.257 512 I C 2.460 178.540 176.117 -0.062 0.000 1.184 512 I CA 0.899 62.108 61.300 -0.152 0.000 1.451 512 I CB -0.430 37.405 38.000 -0.276 0.000 1.089 512 I HN 0.404 nan 8.210 nan 0.000 0.441 513 G N 0.660 109.438 108.800 -0.037 0.000 2.402 513 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 513 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 513 G C 1.692 176.596 174.900 0.006 0.000 1.162 513 G CA 0.187 45.284 45.100 -0.006 0.000 0.777 513 G HN 0.211 nan 8.290 nan 0.000 0.539 514 R N 0.495 120.997 120.500 0.003 0.000 2.377 514 R HA 0.196 4.536 4.340 -0.000 0.000 0.207 514 R C 2.386 178.698 176.300 0.020 0.000 1.075 514 R CA 0.933 57.043 56.100 0.018 0.000 1.035 514 R CB -0.118 30.195 30.300 0.022 0.000 0.857 514 R HN 0.358 nan 8.270 nan 0.000 0.475 515 A N -0.340 122.486 122.820 0.011 0.000 1.942 515 A HA 0.203 4.523 4.320 -0.000 0.000 0.209 515 A C 0.498 178.102 177.584 0.033 0.000 1.214 515 A CA 0.392 52.440 52.037 0.019 0.000 0.686 515 A CB 0.374 19.374 19.000 0.000 0.000 0.871 515 A HN 0.048 nan 8.150 nan 0.000 0.460 516 I N -1.148 119.445 120.570 0.038 0.000 2.707 516 I HA 0.530 4.700 4.170 -0.000 0.000 0.309 516 I C 0.613 176.750 176.117 0.033 0.000 1.001 516 I CA -0.287 61.040 61.300 0.045 0.000 1.129 516 I CB 1.315 39.355 38.000 0.068 0.000 1.308 516 I HN 0.213 nan 8.210 nan 0.000 0.466 517 R N 1.094 121.611 120.500 0.028 0.000 2.425 517 R HA 0.220 4.560 4.340 -0.000 0.000 0.299 517 R C -0.925 175.385 176.300 0.016 0.000 0.830 517 R CA -0.189 55.925 56.100 0.022 0.000 1.052 517 R CB 0.945 31.259 30.300 0.023 0.000 1.747 517 R HN 0.615 nan 8.270 nan 0.000 0.472 518 D N -0.686 119.723 120.400 0.016 0.000 2.592 518 D HA 0.134 4.774 4.640 -0.000 0.000 0.263 518 D C 1.286 177.588 176.300 0.004 0.000 1.132 518 D CA -0.346 53.660 54.000 0.008 0.000 0.996 518 D CB 2.516 43.322 40.800 0.009 0.000 1.442 518 D HN -0.195 nan 8.370 nan 0.000 0.486 519 V N -0.882 119.029 119.914 -0.004 0.000 2.667 519 V HA -0.045 4.075 4.120 -0.000 0.000 0.252 519 V C 1.237 177.324 176.094 -0.011 0.000 1.065 519 V CA 1.749 64.042 62.300 -0.012 0.000 1.083 519 V CB -0.457 31.356 31.823 -0.017 0.000 0.692 519 V HN 0.543 nan 8.190 nan 0.000 0.468 520 N N -0.084 118.614 118.700 -0.004 0.000 2.414 520 N HA -0.081 4.659 4.740 -0.000 0.000 0.189 520 N C 0.460 175.974 175.510 0.007 0.000 1.039 520 N CA 0.386 53.435 53.050 -0.002 0.000 0.889 520 N CB -0.036 38.451 38.487 0.000 0.000 1.085 520 N HN 0.460 nan 8.380 nan 0.000 0.442 521 D N 1.947 122.355 120.400 0.014 0.000 4.723 521 D HA -0.145 4.495 4.640 -0.000 0.000 0.184 521 D C -0.677 175.645 176.300 0.036 0.000 1.137 521 D CA 1.180 55.195 54.000 0.025 0.000 0.724 521 D CB 0.209 41.025 40.800 0.027 0.000 1.242 521 D HN 0.268 nan 8.370 nan 0.000 0.678 522 K N 1.916 122.340 120.400 0.040 0.000 2.280 522 K HA 0.795 5.115 4.320 -0.000 0.000 0.234 522 K C -0.332 176.312 176.600 0.074 0.000 1.028 522 K CA -0.892 55.430 56.287 0.058 0.000 0.882 522 K CB 1.865 34.390 32.500 0.042 0.000 1.194 522 K HN 0.684 nan 8.250 nan 0.000 0.458 523 C N -1.166 118.194 119.300 0.099 0.000 3.045 523 C HA 0.351 4.811 4.460 -0.000 0.000 0.338 523 C C -1.925 173.125 174.990 0.100 0.000 1.267 523 C CA -1.231 57.840 59.018 0.090 0.000 1.177 523 C CB 0.390 28.173 27.740 0.071 0.000 1.380 523 C HN 0.804 nan 8.230 nan 0.000 0.469 524 N N 0.446 119.192 118.700 0.076 0.000 2.508 524 N HA 0.698 5.438 4.740 -0.000 0.000 0.285 524 N C -0.985 174.493 175.510 -0.053 0.000 1.144 524 N CA -0.176 52.879 53.050 0.008 0.000 0.978 524 N CB 1.934 40.436 38.487 0.026 0.000 1.180 524 N HN 0.724 nan 8.380 nan 0.000 0.484 525 V N 1.959 121.745 119.914 -0.214 0.000 2.443 525 V HA 0.327 4.447 4.120 -0.000 0.000 0.293 525 V C -1.210 174.727 176.094 -0.262 0.000 1.021 525 V CA -0.739 61.421 62.300 -0.234 0.000 0.848 525 V CB 1.007 32.553 31.823 -0.461 0.000 0.998 525 V HN 0.572 nan 8.190 nan 0.000 0.424 526 W N 5.503 126.750 121.300 -0.089 0.000 2.329 526 W HA 0.649 5.309 4.660 0.000 0.000 0.312 526 W C -0.222 176.227 176.519 -0.116 0.000 1.054 526 W CA -0.670 56.638 57.345 -0.062 0.000 1.245 526 W CB 1.074 30.495 29.460 -0.065 0.000 1.255 526 W HN 0.337 nan 8.180 nan 0.000 0.436 527 L N 5.588 126.845 121.223 0.056 0.000 2.352 527 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 527 L C 0.006 177.034 176.870 0.263 0.000 1.109 527 L CA -0.416 54.465 54.840 0.068 0.000 0.952 527 L CB -0.020 41.895 42.059 -0.240 0.000 1.314 527 L HN 0.333 nan 8.230 nan 0.000 0.427 528 L N 3.909 125.243 121.223 0.185 0.000 2.387 528 L HA 0.341 4.681 4.340 -0.000 0.000 0.267 528 L C -0.401 176.566 176.870 0.162 0.000 1.197 528 L CA 0.177 55.081 54.840 0.106 0.000 1.070 528 L CB -0.264 41.839 42.059 0.073 0.000 1.349 528 L HN 0.543 nan 8.230 nan 0.000 0.422 529 D N 2.180 122.619 120.400 0.065 0.000 2.104 529 D HA -0.026 4.614 4.640 -0.000 0.000 0.144 529 D C 0.774 176.989 176.300 -0.142 0.000 1.137 529 D CA -0.357 53.582 54.000 -0.102 0.000 1.014 529 D CB 0.939 41.511 40.800 -0.380 0.000 2.540 529 D HN 0.453 nan 8.370 nan 0.000 0.548 530 K N 2.750 123.112 120.400 -0.064 0.000 2.137 530 K HA -0.272 4.048 4.320 -0.000 0.000 0.216 530 K C 1.453 178.024 176.600 -0.049 0.000 1.052 530 K CA 1.448 57.718 56.287 -0.028 0.000 0.939 530 K CB -0.251 32.232 32.500 -0.029 0.000 0.724 530 K HN 0.319 nan 8.250 nan 0.000 0.465 531 R N -0.218 120.188 120.500 -0.155 0.000 2.276 531 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 531 R C 1.944 178.169 176.300 -0.125 0.000 1.161 531 R CA 1.711 57.714 56.100 -0.161 0.000 1.007 531 R CB -0.488 29.646 30.300 -0.277 0.000 0.867 531 R HN 0.390 nan 8.270 nan 0.000 0.472 532 F N 0.186 120.053 119.950 -0.138 0.000 2.710 532 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 532 F C 2.144 177.997 175.800 0.087 0.000 1.137 532 F CA -0.048 57.873 58.000 -0.131 0.000 1.444 532 F CB 0.305 39.185 39.000 -0.200 0.000 1.111 532 F HN -0.058 nan 8.300 nan 0.000 0.580 533 E N 0.391 120.739 120.200 0.246 0.000 2.482 533 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 533 E C 0.855 177.575 176.600 0.200 0.000 1.047 533 E CA 0.081 56.591 56.400 0.182 0.000 0.869 533 E CB -0.125 29.643 29.700 0.113 0.000 0.836 533 E HN 0.035 nan 8.360 nan 0.000 0.520 534 S N 0.717 116.586 115.700 0.283 0.000 2.560 534 S HA -0.040 4.430 4.470 -0.000 0.000 0.284 534 S C 1.199 175.954 174.600 0.259 0.000 1.327 534 S CA -0.434 57.927 58.200 0.269 0.000 1.055 534 S CB 0.501 63.920 63.200 0.364 0.000 0.868 534 S HN 0.143 nan 8.310 nan 0.000 0.506 535 L N 5.933 127.260 121.223 0.172 0.000 2.353 535 L HA 0.004 4.344 4.340 -0.000 0.000 0.220 535 L C 1.582 178.537 176.870 0.142 0.000 1.133 535 L CA 1.818 56.736 54.840 0.130 0.000 0.798 535 L CB -1.250 40.857 42.059 0.080 0.000 0.922 535 L HN 0.917 nan 8.230 nan 0.000 0.445 536 Y N -1.231 119.074 120.300 0.008 0.000 2.114 536 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 536 Y C 2.044 177.859 175.900 -0.141 0.000 1.143 536 Y CA 2.008 60.033 58.100 -0.125 0.000 1.135 536 Y CB -0.744 37.564 38.460 -0.253 0.000 0.980 536 Y HN 0.203 nan 8.280 nan 0.000 0.499 537 W N 1.168 122.567 121.300 0.166 0.000 2.358 537 W HA -0.164 4.496 4.660 0.000 0.000 0.303 537 W C 2.397 178.869 176.519 -0.077 0.000 1.208 537 W CA 1.754 59.121 57.345 0.037 0.000 1.274 537 W CB -0.203 29.434 29.460 0.296 0.000 1.138 537 W HN -0.033 nan 8.180 nan 0.000 0.515 538 K N 0.497 121.010 120.400 0.188 0.000 2.063 538 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 538 K C 1.990 178.583 176.600 -0.012 0.000 1.048 538 K CA 1.654 57.983 56.287 0.069 0.000 0.928 538 K CB -0.448 32.091 32.500 0.064 0.000 0.713 538 K HN 0.124 nan 8.250 nan 0.000 0.442 539 K N 1.203 121.569 120.400 -0.057 0.000 2.001 539 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 539 K C 1.705 178.212 176.600 -0.154 0.000 1.048 539 K CA 1.444 57.669 56.287 -0.104 0.000 0.932 539 K CB -0.072 32.359 32.500 -0.115 0.000 0.715 539 K HN 0.040 nan 8.250 nan 0.000 0.437 540 N N 0.830 119.357 118.700 -0.287 0.000 2.309 540 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 540 N C 0.361 175.793 175.510 -0.131 0.000 1.018 540 N CA 0.754 53.625 53.050 -0.299 0.000 0.876 540 N CB 0.013 38.131 38.487 -0.614 0.000 0.972 540 N HN 0.228 nan 8.380 nan 0.000 0.434 541 L N 2.082 123.271 121.223 -0.057 0.000 2.407 541 L HA 0.199 4.539 4.340 -0.000 0.000 0.261 541 L C 0.053 176.960 176.870 0.062 0.000 1.108 541 L CA -0.417 54.434 54.840 0.018 0.000 0.995 541 L CB 0.419 42.469 42.059 -0.015 0.000 1.349 541 L HN -0.174 nan 8.230 nan 0.000 0.423 542 K N 2.282 122.703 120.400 0.035 0.000 4.389 542 K HA -0.191 4.129 4.320 -0.000 0.000 0.248 542 K C -0.051 176.511 176.600 -0.063 0.000 0.791 542 K CA 0.328 56.593 56.287 -0.036 0.000 0.861 542 K CB -0.942 31.504 32.500 -0.090 0.000 2.068 542 K HN 0.700 nan 8.250 nan 0.000 0.382 543 c N 0.494 119.072 118.600 -0.037 0.000 3.055 543 c HA 0.239 4.809 4.570 -0.000 0.000 0.368 543 c C 0.820 174.881 174.090 -0.049 0.000 0.905 543 c CA -1.019 55.283 56.329 -0.044 0.000 1.211 543 c CB -0.476 42.073 42.510 0.065 0.000 1.559 543 c HN 0.642 nan 8.230 nan 0.000 0.598 544 L N 1.467 122.652 121.223 -0.063 0.000 2.084 544 L HA 0.170 4.510 4.340 -0.000 0.000 0.202 544 L C 1.438 178.269 176.870 -0.065 0.000 1.074 544 L CA 0.843 55.654 54.840 -0.049 0.000 0.757 544 L CB -0.453 41.578 42.059 -0.046 0.000 0.918 544 L HN 0.635 nan 8.230 nan 0.000 0.444 545 N N 2.234 120.884 118.700 -0.083 0.000 2.484 545 N HA 0.174 4.914 4.740 -0.000 0.000 0.295 545 N C -0.402 175.018 175.510 -0.151 0.000 1.240 545 N CA 0.209 53.198 53.050 -0.101 0.000 1.085 545 N CB 0.306 38.734 38.487 -0.098 0.000 1.465 545 N HN 0.188 nan 8.380 nan 0.000 0.496 546 A N 2.473 125.201 122.820 -0.155 0.000 2.330 546 A HA 0.372 4.692 4.320 -0.000 0.000 0.313 546 A C 0.052 177.483 177.584 -0.255 0.000 1.124 546 A CA -0.942 50.951 52.037 -0.241 0.000 0.774 546 A CB 1.012 19.912 19.000 -0.166 0.000 1.198 546 A HN 0.381 nan 8.150 nan 0.000 0.465 547 N N 2.120 120.550 118.700 -0.449 0.000 2.458 547 N HA 0.147 4.887 4.740 -0.000 0.000 0.270 547 N C -0.130 175.287 175.510 -0.154 0.000 1.102 547 N CA 0.029 52.896 53.050 -0.306 0.000 0.967 547 N CB 1.567 39.822 38.487 -0.387 0.000 1.078 547 N HN 0.718 nan 8.380 nan 0.000 0.471 548 K N 1.964 122.349 120.400 -0.025 0.000 2.117 548 K HA 0.490 4.810 4.320 -0.000 0.000 0.240 548 K C -0.257 176.420 176.600 0.128 0.000 1.031 548 K CA -0.178 56.138 56.287 0.049 0.000 0.909 548 K CB 0.574 33.102 32.500 0.046 0.000 1.097 548 K HN 0.663 nan 8.250 nan 0.000 0.492 549 M N -0.813 118.887 119.600 0.168 0.000 2.624 549 M HA 0.369 4.849 4.480 -0.000 0.000 0.286 549 M C -1.630 174.816 176.300 0.243 0.000 1.095 549 M CA -0.955 54.478 55.300 0.221 0.000 0.865 549 M CB 1.385 34.178 32.600 0.323 0.000 1.762 549 M HN 0.279 nan 8.290 nan 0.000 0.527 550 K N 1.494 122.010 120.400 0.195 0.000 2.502 550 K HA 0.747 5.067 4.320 -0.000 0.000 0.256 550 K C -0.068 176.580 176.600 0.080 0.000 1.053 550 K CA -0.721 55.655 56.287 0.148 0.000 1.002 550 K CB 0.412 32.954 32.500 0.071 0.000 1.384 550 K HN 0.826 nan 8.250 nan 0.000 0.537 551 L N 0.000 121.193 121.223 -0.050 0.000 2.949 551 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 551 L CA 0.000 54.716 54.840 -0.206 0.000 0.813 551 L CB 0.000 41.987 42.059 -0.119 0.000 0.961 551 L HN 0.000 nan 8.230 nan 0.000 0.502