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 2b30_1_B DATA FIRST_RESID 17 DATA SEQUENCE KVEEALKGAD IKLLLIDFDG TLFVDKDIKV PSENIDAIKE AIEKGYMVSI DATA SEQUENCE CTGRSKVGIL SAFGEENLKK MNFYGMPGVY INGTIVYDQI GYTLLDETIE DATA SEQUENCE TDVYAELISY LVEKNLVNQT IFHRGESNYV TEDNKYADFL QKMYSENRSI DATA SEQUENCE IIRHNEMLKY RTMNKLMIVL DPSESKTVIG NLKQKFKNKL TIFTTYNGHA DATA SEQUENCE EVTKLGHDKY TGINYLLKHY NISNDQVLVV GDAENDIAML SNFKYSFAVA DATA SEQUENCE NATDSAKSHA KCVLPVSHRE GAVAYLLKKV FDLK 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.682 176.600 0.136 0.000 0.988 17 K CA 0.000 56.343 56.287 0.093 0.000 0.838 17 K CB 0.000 32.553 32.500 0.089 0.000 1.064 18 V N 2.523 122.537 119.914 0.165 0.000 2.307 18 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 18 V C 1.838 178.019 176.094 0.145 0.000 1.045 18 V CA 2.064 64.494 62.300 0.216 0.000 1.024 18 V CB -0.322 31.601 31.823 0.166 0.000 0.651 18 V HN 0.295 nan 8.190 nan 0.000 0.449 19 E N -0.132 120.108 120.200 0.067 0.000 2.118 19 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 19 E C 2.264 178.902 176.600 0.063 0.000 0.992 19 E CA 1.474 57.893 56.400 0.030 0.000 0.804 19 E CB -0.100 29.605 29.700 0.009 0.000 0.741 19 E HN 0.665 nan 8.360 nan 0.000 0.458 20 E N 0.167 120.416 120.200 0.081 0.000 2.072 20 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 20 E C 2.032 178.703 176.600 0.118 0.000 0.985 20 E CA 0.818 57.268 56.400 0.083 0.000 0.801 20 E CB -0.064 29.677 29.700 0.069 0.000 0.750 20 E HN 0.216 nan 8.360 nan 0.000 0.452 21 A N 0.519 123.432 122.820 0.155 0.000 2.067 21 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 21 A C 1.932 179.714 177.584 0.330 0.000 1.158 21 A CA 0.880 53.035 52.037 0.198 0.000 0.661 21 A CB -0.079 19.019 19.000 0.164 0.000 0.801 21 A HN 0.143 nan 8.150 nan 0.000 0.452 22 L N -0.959 120.418 121.223 0.257 0.000 2.513 22 L HA 0.250 4.590 4.340 -0.000 0.000 0.222 22 L C 0.851 177.726 176.870 0.008 0.000 1.096 22 L CA 0.515 55.430 54.840 0.125 0.000 0.857 22 L CB -0.392 41.687 42.059 0.034 0.000 1.026 22 L HN 0.186 nan 8.230 nan 0.000 0.469 23 K N -0.276 120.171 120.400 0.078 0.000 2.524 23 K HA 0.197 4.517 4.320 -0.000 0.000 0.279 23 K C 1.149 177.795 176.600 0.076 0.000 0.993 23 K CA 0.993 57.313 56.287 0.055 0.000 1.030 23 K CB -0.059 32.482 32.500 0.068 0.000 0.891 23 K HN 0.368 nan 8.250 nan 0.000 0.488 24 G N 1.544 110.366 108.800 0.036 0.000 2.184 24 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 24 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 24 G C 0.071 174.999 174.900 0.047 0.000 0.975 24 G CA 0.207 45.344 45.100 0.062 0.000 0.642 24 G HN 0.840 nan 8.290 nan 0.000 0.536 25 A N 0.288 123.032 122.820 -0.126 0.000 2.409 25 A HA 0.539 4.859 4.320 -0.000 0.000 0.267 25 A C 0.197 177.707 177.584 -0.122 0.000 1.127 25 A CA 0.511 52.350 52.037 -0.331 0.000 0.795 25 A CB 0.511 18.838 19.000 -1.122 0.000 1.061 25 A HN 0.396 nan 8.150 nan 0.000 0.502 26 D N 3.239 123.637 120.400 -0.004 0.000 2.524 26 D HA 0.337 4.977 4.640 -0.000 0.000 0.222 26 D C -0.546 175.776 176.300 0.037 0.000 1.142 26 D CA -0.033 53.978 54.000 0.019 0.000 0.973 26 D CB -0.261 40.563 40.800 0.041 0.000 1.025 26 D HN 0.399 nan 8.370 nan 0.000 0.519 27 I N 3.422 124.015 120.570 0.038 0.000 2.325 27 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 27 I C 1.494 177.681 176.117 0.116 0.000 1.019 27 I CA -0.238 61.122 61.300 0.099 0.000 1.302 27 I CB 1.316 39.380 38.000 0.105 0.000 1.401 27 I HN 0.186 nan 8.210 nan 0.000 0.485 28 K N 5.541 125.992 120.400 0.085 0.000 2.399 28 K HA 0.368 4.688 4.320 -0.000 0.000 0.196 28 K C -0.091 176.561 176.600 0.087 0.000 1.103 28 K CA 0.153 56.453 56.287 0.022 0.000 0.986 28 K CB 1.172 33.671 32.500 -0.002 0.000 0.952 28 K HN 0.446 nan 8.250 nan 0.000 0.541 29 L N 2.331 123.616 121.223 0.103 0.000 2.381 29 L HA 0.455 4.795 4.340 -0.000 0.000 0.274 29 L C -1.532 175.368 176.870 0.049 0.000 0.988 29 L CA -0.778 54.102 54.840 0.067 0.000 0.824 29 L CB 1.510 43.586 42.059 0.029 0.000 1.263 29 L HN 0.013 nan 8.230 nan 0.000 0.410 30 L N 6.162 127.407 121.223 0.037 0.000 2.276 30 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 30 L C -0.615 176.239 176.870 -0.027 0.000 1.024 30 L CA -0.400 54.428 54.840 -0.019 0.000 0.826 30 L CB 1.451 43.471 42.059 -0.064 0.000 1.211 30 L HN 0.458 nan 8.230 nan 0.000 0.422 31 L N 5.660 126.860 121.223 -0.038 0.000 2.262 31 L HA 0.538 4.878 4.340 -0.000 0.000 0.288 31 L C -0.377 176.500 176.870 0.013 0.000 1.035 31 L CA -0.275 54.554 54.840 -0.018 0.000 0.820 31 L CB 1.094 43.120 42.059 -0.055 0.000 1.204 31 L HN 0.530 nan 8.230 nan 0.000 0.424 32 I N 1.717 122.311 120.570 0.039 0.000 2.389 32 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 32 I C -0.103 176.077 176.117 0.106 0.000 0.999 32 I CA -0.733 60.606 61.300 0.066 0.000 1.129 32 I CB 1.895 39.938 38.000 0.072 0.000 1.288 32 I HN 0.475 nan 8.210 nan 0.000 0.444 33 D N 3.565 124.020 120.400 0.093 0.000 2.400 33 D HA 0.015 4.655 4.640 -0.000 0.000 0.238 33 D C 0.174 176.579 176.300 0.175 0.000 1.157 33 D CA 0.444 54.509 54.000 0.108 0.000 0.889 33 D CB 1.006 41.847 40.800 0.068 0.000 1.199 33 D HN 0.342 nan 8.370 nan 0.000 0.436 34 F N 1.159 121.120 119.950 0.019 0.000 2.213 34 F HA 0.166 4.693 4.527 -0.000 0.000 0.272 34 F C 0.859 176.704 175.800 0.074 0.000 1.095 34 F CA 0.454 58.467 58.000 0.022 0.000 1.128 34 F CB -0.124 38.849 39.000 -0.044 0.000 1.091 34 F HN 0.281 nan 8.300 nan 0.000 0.530 35 D N 0.276 120.762 120.400 0.144 0.000 2.425 35 D HA 0.282 4.922 4.640 -0.000 0.000 0.247 35 D C 0.978 177.318 176.300 0.067 0.000 1.147 35 D CA 1.491 55.563 54.000 0.121 0.000 0.879 35 D CB 0.844 41.755 40.800 0.185 0.000 1.179 35 D HN 0.720 nan 8.370 nan 0.000 0.456 36 G N 2.094 110.932 108.800 0.064 0.000 2.176 36 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 36 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 36 G C 0.902 175.743 174.900 -0.097 0.000 0.979 36 G CA 0.800 45.839 45.100 -0.101 0.000 0.641 36 G HN 0.567 nan 8.290 nan 0.000 0.530 37 T N -1.160 113.406 114.554 0.020 0.000 3.469 37 T HA 0.279 4.629 4.350 -0.000 0.000 0.242 37 T C 1.729 176.438 174.700 0.015 0.000 0.994 37 T CA 0.817 62.933 62.100 0.027 0.000 1.152 37 T CB -0.245 68.637 68.868 0.024 0.000 1.205 37 T HN 0.306 nan 8.240 nan 0.000 0.372 38 L N 0.212 121.398 121.223 -0.062 0.000 2.202 38 L HA 0.523 4.863 4.340 -0.000 0.000 0.205 38 L C -0.002 176.714 176.870 -0.258 0.000 1.083 38 L CA 0.988 55.753 54.840 -0.125 0.000 0.790 38 L CB -0.005 41.999 42.059 -0.091 0.000 0.942 38 L HN 0.279 nan 8.230 nan 0.000 0.452 39 F N -1.297 118.287 119.950 -0.610 0.000 2.427 39 F HA 0.375 4.902 4.527 -0.000 0.000 0.346 39 F C 0.661 176.300 175.800 -0.267 0.000 1.120 39 F CA -0.477 57.161 58.000 -0.603 0.000 1.033 39 F CB 1.261 39.644 39.000 -1.029 0.000 1.126 39 F HN -0.280 nan 8.300 nan 0.000 0.462 40 V N 2.898 122.448 119.914 -0.606 0.000 2.521 40 V HA 0.121 4.241 4.120 -0.000 0.000 0.239 40 V C -0.564 175.272 176.094 -0.430 0.000 1.053 40 V CA 1.206 63.211 62.300 -0.492 0.000 1.073 40 V CB -0.239 31.198 31.823 -0.643 0.000 0.746 40 V HN 0.875 nan 8.190 nan 0.000 0.476 41 D N -2.357 117.619 120.400 -0.707 0.000 2.725 41 D HA 0.123 4.763 4.640 -0.000 0.000 0.292 41 D C 0.711 176.743 176.300 -0.447 0.000 1.288 41 D CA -0.189 53.565 54.000 -0.410 0.000 0.784 41 D CB 0.580 41.224 40.800 -0.259 0.000 1.308 41 D HN 0.093 nan 8.370 nan 0.000 0.429 42 K N -0.203 120.103 120.400 -0.157 0.000 2.163 42 K HA -0.321 3.999 4.320 -0.000 0.000 0.210 42 K C 0.166 176.697 176.600 -0.116 0.000 1.048 42 K CA 2.227 58.473 56.287 -0.068 0.000 0.928 42 K CB -0.396 32.050 32.500 -0.090 0.000 0.716 42 K HN 0.381 nan 8.250 nan 0.000 0.459 43 D N 0.608 120.904 120.400 -0.173 0.000 2.320 43 D HA 0.057 4.697 4.640 -0.000 0.000 0.228 43 D C 2.225 178.412 176.300 -0.189 0.000 0.978 43 D CA 1.081 54.994 54.000 -0.146 0.000 0.905 43 D CB -0.201 40.524 40.800 -0.126 0.000 1.051 43 D HN 0.284 nan 8.370 nan 0.000 0.471 44 I N 0.643 121.051 120.570 -0.270 0.000 2.353 44 I HA -0.158 4.012 4.170 -0.000 0.000 0.248 44 I C 1.136 177.027 176.117 -0.377 0.000 1.119 44 I CA 0.647 61.774 61.300 -0.289 0.000 1.417 44 I CB -0.102 37.709 38.000 -0.315 0.000 1.078 44 I HN -0.029 nan 8.210 nan 0.000 0.421 45 K N -0.560 119.437 120.400 -0.671 0.000 1.779 45 K HA -0.248 4.072 4.320 -0.000 0.000 0.128 45 K C 0.114 176.293 176.600 -0.702 0.000 1.288 45 K CA 1.451 57.130 56.287 -1.012 0.000 0.398 45 K CB -1.444 30.900 32.500 -0.261 0.000 0.609 45 K HN 0.012 nan 8.250 nan 0.000 0.874 46 V N 3.644 123.411 119.914 -0.245 0.000 2.348 46 V HA 0.201 4.321 4.120 -0.000 0.000 0.270 46 V C -2.117 173.946 176.094 -0.051 0.000 1.037 46 V CA -1.429 60.807 62.300 -0.106 0.000 0.872 46 V CB 0.800 32.686 31.823 0.106 0.000 1.002 46 V HN 0.379 nan 8.190 nan 0.000 0.464 47 P HA 0.007 nan 4.420 nan 0.000 0.265 47 P C 1.140 178.433 177.300 -0.011 0.000 1.187 47 P CA 0.270 63.327 63.100 -0.071 0.000 0.766 47 P CB 0.595 32.240 31.700 -0.092 0.000 0.820 48 S N 1.424 117.119 115.700 -0.008 0.000 2.419 48 S HA -0.232 4.238 4.470 -0.000 0.000 0.235 48 S C 1.430 176.034 174.600 0.007 0.000 1.019 48 S CA 1.428 59.634 58.200 0.010 0.000 0.982 48 S CB -0.779 62.422 63.200 0.002 0.000 0.789 48 S HN 0.353 nan 8.310 nan 0.000 0.490 49 E N 2.099 122.296 120.200 -0.005 0.000 2.110 49 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 49 E C 1.974 178.577 176.600 0.005 0.000 0.988 49 E CA 1.360 57.758 56.400 -0.003 0.000 0.804 49 E CB -0.342 29.350 29.700 -0.013 0.000 0.745 49 E HN 0.564 nan 8.360 nan 0.000 0.458 50 N N -0.169 118.536 118.700 0.008 0.000 2.216 50 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 50 N C 1.588 177.127 175.510 0.048 0.000 1.017 50 N CA 0.610 53.674 53.050 0.024 0.000 0.861 50 N CB -0.103 38.404 38.487 0.033 0.000 0.986 50 N HN 0.116 nan 8.380 nan 0.000 0.428 51 I N 1.555 122.162 120.570 0.062 0.000 2.226 51 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 51 I C 1.575 177.697 176.117 0.008 0.000 1.100 51 I CA 1.227 62.556 61.300 0.048 0.000 1.374 51 I CB -0.300 37.733 38.000 0.055 0.000 1.057 51 I HN 0.021 nan 8.210 nan 0.000 0.413 52 D N 0.691 121.099 120.400 0.013 0.000 2.104 52 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 52 D C 2.308 178.626 176.300 0.030 0.000 0.994 52 D CA 1.710 55.717 54.000 0.012 0.000 0.830 52 D CB -0.455 40.354 40.800 0.016 0.000 0.959 52 D HN 0.373 nan 8.370 nan 0.000 0.452 53 A N 0.642 123.486 122.820 0.041 0.000 1.908 53 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 53 A C 2.406 180.042 177.584 0.086 0.000 1.181 53 A CA 1.097 53.183 52.037 0.082 0.000 0.627 53 A CB -0.720 18.277 19.000 -0.005 0.000 0.818 53 A HN 0.213 nan 8.150 nan 0.000 0.445 54 I N -0.746 119.823 120.570 -0.002 0.000 2.286 54 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 54 I C 2.476 178.554 176.117 -0.065 0.000 1.104 54 I CA 1.555 62.813 61.300 -0.071 0.000 1.397 54 I CB -0.272 37.633 38.000 -0.158 0.000 1.072 54 I HN 0.364 nan 8.210 nan 0.000 0.417 55 K N 1.298 121.668 120.400 -0.049 0.000 2.015 55 K HA -0.325 3.995 4.320 -0.000 0.000 0.216 55 K C 2.109 178.681 176.600 -0.046 0.000 1.052 55 K CA 2.352 58.614 56.287 -0.042 0.000 0.937 55 K CB -0.215 32.265 32.500 -0.032 0.000 0.719 55 K HN 0.299 nan 8.250 nan 0.000 0.446 56 E N -0.428 119.741 120.200 -0.051 0.000 2.110 56 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 56 E C 1.817 178.284 176.600 -0.221 0.000 0.988 56 E CA 0.982 57.286 56.400 -0.159 0.000 0.804 56 E CB -0.136 29.432 29.700 -0.220 0.000 0.745 56 E HN 0.463 nan 8.360 nan 0.000 0.458 57 A N 1.073 123.860 122.820 -0.055 0.000 1.873 57 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 57 A C 2.145 179.788 177.584 0.098 0.000 1.193 57 A CA 1.701 53.763 52.037 0.042 0.000 0.629 57 A CB -0.731 18.309 19.000 0.066 0.000 0.826 57 A HN 0.340 nan 8.150 nan 0.000 0.447 58 I N -0.599 119.985 120.570 0.022 0.000 2.394 58 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 58 I C 2.369 178.498 176.117 0.019 0.000 1.136 58 I CA 1.401 62.721 61.300 0.033 0.000 1.425 58 I CB -0.358 37.653 38.000 0.019 0.000 1.079 58 I HN 0.418 nan 8.210 nan 0.000 0.425 59 E N 0.801 120.990 120.200 -0.018 0.000 2.150 59 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 59 E C 1.660 178.232 176.600 -0.048 0.000 0.985 59 E CA 0.789 57.167 56.400 -0.038 0.000 0.814 59 E CB 0.073 29.734 29.700 -0.064 0.000 0.752 59 E HN 0.406 nan 8.360 nan 0.000 0.466 60 K N -0.668 119.707 120.400 -0.042 0.000 2.444 60 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 60 K C 0.808 177.372 176.600 -0.059 0.000 1.024 60 K CA 0.535 56.800 56.287 -0.038 0.000 1.077 60 K CB 1.009 33.483 32.500 -0.044 0.000 0.833 60 K HN 0.237 nan 8.250 nan 0.000 0.517 61 G N 0.897 109.678 108.800 -0.032 0.000 2.179 61 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 61 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 61 G C -0.282 174.534 174.900 -0.140 0.000 0.990 61 G CA -0.463 44.570 45.100 -0.112 0.000 0.646 61 G HN 0.247 nan 8.290 nan 0.000 0.517 62 Y N 0.476 120.760 120.300 -0.026 0.000 2.377 62 Y HA 0.536 5.086 4.550 -0.000 0.000 0.330 62 Y C 1.124 177.005 175.900 -0.033 0.000 1.108 62 Y CA -0.239 57.852 58.100 -0.014 0.000 1.308 62 Y CB 0.849 39.323 38.460 0.023 0.000 1.216 62 Y HN 0.276 nan 8.280 nan 0.000 0.518 63 M N 4.117 123.766 119.600 0.082 0.000 2.188 63 M HA 0.367 4.847 4.480 -0.000 0.000 0.354 63 M C -1.493 174.834 176.300 0.046 0.000 1.342 63 M CA -0.094 55.222 55.300 0.027 0.000 1.117 63 M CB 0.187 32.750 32.600 -0.062 0.000 1.670 63 M HN 0.415 nan 8.290 nan 0.000 0.466 64 V N 4.388 124.313 119.914 0.017 0.000 2.459 64 V HA 0.577 4.697 4.120 -0.000 0.000 0.295 64 V C -0.462 175.674 176.094 0.070 0.000 1.029 64 V CA -0.510 61.746 62.300 -0.073 0.000 0.874 64 V CB 1.755 33.344 31.823 -0.389 0.000 0.985 64 V HN 0.876 nan 8.190 nan 0.000 0.438 65 S N 5.559 121.309 115.700 0.082 0.000 2.614 65 S HA 0.669 5.139 4.470 -0.000 0.000 0.288 65 S C -0.859 173.816 174.600 0.126 0.000 1.137 65 S CA -0.577 57.728 58.200 0.175 0.000 0.992 65 S CB 0.938 64.207 63.200 0.114 0.000 1.026 65 S HN 0.529 nan 8.310 nan 0.000 0.486 66 I N 3.439 124.124 120.570 0.192 0.000 2.472 66 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 66 I C -0.427 175.645 176.117 -0.074 0.000 1.016 66 I CA -0.551 60.828 61.300 0.131 0.000 1.348 66 I CB 1.184 39.362 38.000 0.297 0.000 1.417 66 I HN 0.625 nan 8.210 nan 0.000 0.521 67 C N 4.319 123.603 119.300 -0.027 0.000 2.356 67 C HA 0.593 5.053 4.460 -0.000 0.000 0.324 67 C C 0.271 175.238 174.990 -0.038 0.000 1.167 67 C CA -0.465 58.506 59.018 -0.078 0.000 1.420 67 C CB 0.474 28.211 27.740 -0.005 0.000 2.036 67 C HN 0.793 nan 8.230 nan 0.000 0.435 68 T N 0.510 115.014 114.554 -0.083 0.000 2.864 68 T HA 0.594 4.943 4.350 -0.000 0.000 0.299 68 T C 1.054 175.737 174.700 -0.028 0.000 1.166 68 T CA 0.429 62.520 62.100 -0.015 0.000 1.007 68 T CB 1.578 70.459 68.868 0.021 0.000 1.219 68 T HN 0.683 nan 8.240 nan 0.000 0.506 69 G N 1.298 110.075 108.800 -0.038 0.000 2.572 69 G HA2 0.099 4.059 3.960 -0.000 0.000 0.216 69 G HA3 0.099 4.059 3.960 -0.000 0.000 0.216 69 G C 0.685 175.531 174.900 -0.090 0.000 1.133 69 G CA 0.160 45.222 45.100 -0.063 0.000 0.791 69 G HN 0.622 nan 8.290 nan 0.000 0.538 70 R N 0.458 120.920 120.500 -0.064 0.000 2.652 70 R HA 0.429 4.769 4.340 -0.000 0.000 0.271 70 R C 0.821 177.126 176.300 0.009 0.000 1.129 70 R CA 0.115 56.163 56.100 -0.086 0.000 1.200 70 R CB 0.546 30.766 30.300 -0.133 0.000 1.146 70 R HN 0.276 nan 8.270 nan 0.000 0.581 71 S N -0.420 115.247 115.700 -0.055 0.000 2.681 71 S HA 0.132 4.602 4.470 -0.000 0.000 0.270 71 S C 0.981 175.383 174.600 -0.330 0.000 1.209 71 S CA -0.687 57.441 58.200 -0.120 0.000 0.988 71 S CB 1.513 64.663 63.200 -0.082 0.000 1.006 71 S HN 0.700 nan 8.310 nan 0.000 0.558 72 K N -0.165 119.803 120.400 -0.721 0.000 2.025 72 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 72 K C 2.037 178.436 176.600 -0.335 0.000 1.049 72 K CA 1.803 57.606 56.287 -0.807 0.000 0.933 72 K CB -0.829 31.209 32.500 -0.770 0.000 0.714 72 K HN 0.640 nan 8.250 nan 0.000 0.438 73 V N -1.184 118.587 119.914 -0.239 0.000 2.407 73 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 73 V C 2.183 178.202 176.094 -0.125 0.000 1.055 73 V CA 2.044 64.257 62.300 -0.145 0.000 1.049 73 V CB -1.573 30.183 31.823 -0.113 0.000 0.662 73 V HN 0.395 nan 8.190 nan 0.000 0.455 74 G N 0.090 108.803 108.800 -0.144 0.000 2.440 74 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 74 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 74 G C 1.602 176.361 174.900 -0.234 0.000 1.154 74 G CA 1.239 46.252 45.100 -0.144 0.000 0.767 74 G HN 0.541 nan 8.290 nan 0.000 0.552 75 I N 0.205 120.582 120.570 -0.322 0.000 2.353 75 I HA -0.013 4.157 4.170 -0.000 0.000 0.248 75 I C 2.585 178.579 176.117 -0.204 0.000 1.119 75 I CA 0.440 61.400 61.300 -0.567 0.000 1.417 75 I CB 0.016 37.687 38.000 -0.549 0.000 1.078 75 I HN 0.127 nan 8.210 nan 0.000 0.421 76 L N -0.589 120.614 121.223 -0.032 0.000 2.093 76 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 76 L C 2.553 179.490 176.870 0.112 0.000 1.085 76 L CA 0.988 55.894 54.840 0.110 0.000 0.755 76 L CB -0.597 41.479 42.059 0.029 0.000 0.904 76 L HN 0.149 nan 8.230 nan 0.000 0.435 77 S N 0.127 115.846 115.700 0.032 0.000 2.383 77 S HA -0.105 4.365 4.470 -0.000 0.000 0.227 77 S C 2.193 176.853 174.600 0.101 0.000 1.026 77 S CA 1.151 59.382 58.200 0.053 0.000 0.981 77 S CB -0.159 63.049 63.200 0.014 0.000 0.818 77 S HN 0.489 nan 8.310 nan 0.000 0.472 78 A N 0.668 123.536 122.820 0.080 0.000 1.929 78 A HA 0.055 4.375 4.320 -0.000 0.000 0.216 78 A C 1.779 179.542 177.584 0.298 0.000 1.176 78 A CA 0.982 53.133 52.037 0.191 0.000 0.628 78 A CB -0.684 18.387 19.000 0.118 0.000 0.816 78 A HN 0.415 nan 8.150 nan 0.000 0.444 79 F N -0.096 120.014 119.950 0.267 0.000 2.102 79 F HA 0.273 4.800 4.527 -0.000 0.000 0.298 79 F C 1.698 177.578 175.800 0.134 0.000 1.105 79 F CA 0.937 59.074 58.000 0.228 0.000 1.239 79 F CB -0.813 38.289 39.000 0.170 0.000 0.991 79 F HN 0.473 nan 8.300 nan 0.000 0.474 80 G N -0.218 108.761 108.800 0.297 0.000 2.712 80 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.686 80 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.686 80 G C 0.474 175.443 174.900 0.115 0.000 1.181 80 G CA -0.050 45.152 45.100 0.169 0.000 0.762 80 G HN 0.243 nan 8.290 nan 0.000 0.641 81 E N -0.059 120.188 120.200 0.079 0.000 2.077 81 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 81 E C 1.999 178.619 176.600 0.034 0.000 0.989 81 E CA 1.602 58.036 56.400 0.057 0.000 0.800 81 E CB 0.003 29.738 29.700 0.059 0.000 0.746 81 E HN 0.684 nan 8.360 nan 0.000 0.452 82 E N 0.078 120.301 120.200 0.039 0.000 2.031 82 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 82 E C 1.951 178.553 176.600 0.003 0.000 0.994 82 E CA 1.096 57.511 56.400 0.026 0.000 0.800 82 E CB 0.021 29.740 29.700 0.033 0.000 0.752 82 E HN 0.210 nan 8.360 nan 0.000 0.447 83 N N 0.626 119.335 118.700 0.014 0.000 2.149 83 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 83 N C 2.003 177.421 175.510 -0.154 0.000 1.019 83 N CA 0.787 53.823 53.050 -0.023 0.000 0.857 83 N CB -0.300 38.231 38.487 0.074 0.000 0.997 83 N HN 0.219 nan 8.380 nan 0.000 0.426 84 L N 0.986 122.087 121.223 -0.203 0.000 2.017 84 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 84 L C 2.221 178.862 176.870 -0.382 0.000 1.073 84 L CA 1.267 55.841 54.840 -0.444 0.000 0.745 84 L CB -0.376 41.376 42.059 -0.512 0.000 0.894 84 L HN 0.129 nan 8.230 nan 0.000 0.432 85 K N 0.176 120.493 120.400 -0.138 0.000 2.057 85 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 85 K C 2.186 178.771 176.600 -0.025 0.000 1.049 85 K CA 1.366 57.650 56.287 -0.004 0.000 0.931 85 K CB -0.114 32.412 32.500 0.044 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.440 86 K N 0.956 121.328 120.400 -0.046 0.000 2.009 86 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 86 K C 2.109 178.680 176.600 -0.049 0.000 1.049 86 K CA 1.611 57.877 56.287 -0.035 0.000 0.929 86 K CB -0.007 32.476 32.500 -0.029 0.000 0.714 86 K HN 0.064 nan 8.250 nan 0.000 0.440 87 M N 0.052 119.595 119.600 -0.095 0.000 2.229 87 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 87 M C 0.458 176.738 176.300 -0.033 0.000 1.063 87 M CA 0.805 56.053 55.300 -0.086 0.000 1.114 87 M CB -0.241 32.272 32.600 -0.146 0.000 1.387 87 M HN 0.246 nan 8.290 nan 0.000 0.420 88 N N 0.309 118.984 118.700 -0.042 0.000 2.756 88 N HA -0.211 4.529 4.740 -0.000 0.000 0.248 88 N C -1.505 174.083 175.510 0.129 0.000 1.062 88 N CA 0.391 53.483 53.050 0.070 0.000 0.696 88 N CB -1.055 37.496 38.487 0.107 0.000 0.946 88 N HN 0.315 nan 8.380 nan 0.000 0.548 89 F N 0.645 120.391 119.950 -0.340 0.000 2.561 89 F HA 0.531 5.058 4.527 -0.000 0.000 0.313 89 F C -0.936 174.536 175.800 -0.548 0.000 1.126 89 F CA -0.772 57.073 58.000 -0.258 0.000 0.918 89 F CB 1.049 39.905 39.000 -0.239 0.000 1.199 89 F HN 0.079 nan 8.300 nan 0.000 0.444 90 Y N 3.658 123.540 120.300 -0.697 0.000 2.696 90 Y HA 0.364 4.914 4.550 -0.000 0.000 0.255 90 Y C 1.125 176.657 175.900 -0.612 0.000 1.103 90 Y CA -0.252 57.546 58.100 -0.503 0.000 1.126 90 Y CB 1.163 39.465 38.460 -0.265 0.000 1.197 90 Y HN 0.904 nan 8.280 nan 0.000 0.574 91 G N 1.051 109.190 108.800 -1.102 0.000 2.160 91 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.251 91 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.251 91 G C -0.203 174.630 174.900 -0.111 0.000 1.008 91 G CA 0.138 44.961 45.100 -0.463 0.000 0.724 91 G HN 0.325 nan 8.290 nan 0.000 0.514 92 M N 1.252 120.711 119.600 -0.236 0.000 2.142 92 M HA 0.378 4.858 4.480 -0.000 0.000 0.299 92 M C -2.260 174.150 176.300 0.184 0.000 0.960 92 M CA -1.988 53.348 55.300 0.061 0.000 0.920 92 M CB 2.842 35.454 32.600 0.020 0.000 1.541 92 M HN -0.007 nan 8.290 nan 0.000 0.429 93 P HA 0.561 nan 4.420 nan 0.000 0.275 93 P C -0.441 177.033 177.300 0.291 0.000 1.266 93 P CA -0.158 63.111 63.100 0.282 0.000 0.793 93 P CB 1.073 32.932 31.700 0.265 0.000 1.074 94 G N -1.550 107.398 108.800 0.246 0.000 2.702 94 G HA2 0.447 4.407 3.960 -0.000 0.000 0.296 94 G HA3 0.447 4.407 3.960 -0.000 0.000 0.296 94 G C -1.930 172.802 174.900 -0.280 0.000 1.463 94 G CA -0.433 44.640 45.100 -0.045 0.000 0.890 94 G HN 0.309 nan 8.290 nan 0.000 0.534 95 V N 1.770 121.380 119.914 -0.508 0.000 2.347 95 V HA 0.599 4.719 4.120 -0.000 0.000 0.280 95 V C -0.933 174.826 176.094 -0.558 0.000 1.021 95 V CA -0.547 61.540 62.300 -0.354 0.000 0.847 95 V CB 0.346 32.091 31.823 -0.131 0.000 0.990 95 V HN 0.625 nan 8.190 nan 0.000 0.444 96 Y N 2.602 122.870 120.300 -0.053 0.000 2.570 96 Y HA 0.640 5.190 4.550 -0.000 0.000 0.345 96 Y C 0.796 176.638 175.900 -0.095 0.000 1.014 96 Y CA -1.532 56.526 58.100 -0.070 0.000 1.063 96 Y CB 1.493 39.911 38.460 -0.069 0.000 1.272 96 Y HN 0.456 nan 8.280 nan 0.000 0.477 97 I N 1.875 122.490 120.570 0.075 0.000 6.833 97 I HA -0.431 3.739 4.170 -0.000 0.000 0.126 97 I C -0.278 175.834 176.117 -0.009 0.000 1.810 97 I CA 0.286 61.573 61.300 -0.022 0.000 2.119 97 I CB -1.105 36.863 38.000 -0.053 0.000 3.512 97 I HN 0.805 nan 8.210 nan 0.000 0.194 98 N N 1.642 120.342 118.700 -0.001 0.000 2.716 98 N HA -0.221 4.519 4.740 -0.000 0.000 0.250 98 N C 1.065 176.616 175.510 0.068 0.000 1.033 98 N CA 1.924 54.994 53.050 0.033 0.000 0.727 98 N CB -1.197 37.358 38.487 0.113 0.000 0.950 98 N HN 1.173 nan 8.380 nan 0.000 0.541 99 G N -2.332 106.481 108.800 0.021 0.000 2.143 99 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.249 99 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.249 99 G C 0.891 175.776 174.900 -0.024 0.000 0.981 99 G CA 1.508 46.623 45.100 0.025 0.000 0.665 99 G HN 0.900 nan 8.290 nan 0.000 0.528 100 T N -1.992 112.513 114.554 -0.082 0.000 3.057 100 T HA 0.571 4.921 4.350 -0.000 0.000 0.254 100 T C 0.912 175.472 174.700 -0.233 0.000 1.094 100 T CA 0.716 62.688 62.100 -0.213 0.000 1.088 100 T CB 0.388 69.130 68.868 -0.211 0.000 0.934 100 T HN 0.528 nan 8.240 nan 0.000 0.497 101 I N 1.606 122.066 120.570 -0.184 0.000 2.466 101 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 101 I C -1.333 174.628 176.117 -0.260 0.000 1.026 101 I CA -1.328 59.810 61.300 -0.269 0.000 1.078 101 I CB 2.594 40.437 38.000 -0.262 0.000 1.249 101 I HN -0.119 nan 8.210 nan 0.000 0.429 102 V N 6.454 126.140 119.914 -0.380 0.000 2.569 102 V HA 0.396 4.516 4.120 -0.000 0.000 0.301 102 V C -1.072 174.848 176.094 -0.291 0.000 1.044 102 V CA -0.705 61.444 62.300 -0.251 0.000 0.874 102 V CB 1.703 33.418 31.823 -0.179 0.000 1.002 102 V HN 0.406 nan 8.190 nan 0.000 0.424 103 Y N 2.776 123.134 120.300 0.097 0.000 2.419 103 Y HA 0.558 5.108 4.550 0.000 0.000 0.328 103 Y C 0.613 176.582 175.900 0.114 0.000 1.162 103 Y CA -1.081 57.068 58.100 0.081 0.000 1.174 103 Y CB 1.044 39.570 38.460 0.110 0.000 1.228 103 Y HN 0.817 nan 8.280 nan 0.000 0.473 104 D N -0.154 120.420 120.400 0.290 0.000 2.478 104 D HA 0.037 4.677 4.640 -0.000 0.000 0.274 104 D C 0.839 177.335 176.300 0.327 0.000 1.234 104 D CA -0.382 53.791 54.000 0.289 0.000 1.069 104 D CB 0.357 41.232 40.800 0.125 0.000 1.113 104 D HN 0.638 nan 8.370 nan 0.000 0.571 105 Q N -1.138 118.901 119.800 0.398 0.000 2.224 105 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 105 Q C 1.570 177.680 176.000 0.184 0.000 0.970 105 Q CA 1.232 57.192 55.803 0.262 0.000 0.865 105 Q CB -0.251 28.623 28.738 0.225 0.000 0.922 105 Q HN 0.675 nan 8.270 nan 0.000 0.445 106 I N -5.436 115.251 120.570 0.194 0.000 3.941 106 I HA 0.479 4.649 4.170 -0.000 0.000 0.335 106 I C 0.812 176.986 176.117 0.093 0.000 1.402 106 I CA 0.454 61.826 61.300 0.121 0.000 1.112 106 I CB 0.642 38.717 38.000 0.124 0.000 1.043 106 I HN 0.156 nan 8.210 nan 0.000 0.395 107 G N 1.219 110.085 108.800 0.110 0.000 2.176 107 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.232 107 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.232 107 G C 0.029 175.023 174.900 0.156 0.000 0.986 107 G CA 0.068 45.184 45.100 0.027 0.000 0.643 107 G HN 0.560 nan 8.290 nan 0.000 0.522 108 Y N 2.439 122.803 120.300 0.107 0.000 2.511 108 Y HA 0.444 4.994 4.550 -0.000 0.000 0.332 108 Y C 0.940 176.930 175.900 0.151 0.000 1.177 108 Y CA 1.036 59.197 58.100 0.101 0.000 1.422 108 Y CB 0.796 39.289 38.460 0.055 0.000 1.271 108 Y HN 0.088 nan 8.280 nan 0.000 0.550 109 T N 8.679 122.920 114.554 -0.521 0.000 2.987 109 T HA 0.146 4.496 4.350 -0.000 0.000 0.288 109 T C 1.497 175.931 174.700 -0.443 0.000 0.981 109 T CA -0.128 61.745 62.100 -0.379 0.000 1.031 109 T CB -0.175 68.490 68.868 -0.337 0.000 0.976 109 T HN 0.717 nan 8.240 nan 0.000 0.612 110 L N 2.458 123.577 121.223 -0.174 0.000 2.217 110 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 110 L C 0.440 177.167 176.870 -0.239 0.000 1.107 110 L CA 0.838 55.645 54.840 -0.056 0.000 0.783 110 L CB 0.028 42.069 42.059 -0.031 0.000 0.919 110 L HN 0.403 nan 8.230 nan 0.000 0.442 111 L N -0.869 120.130 121.223 -0.373 0.000 2.513 111 L HA 0.432 4.772 4.340 -0.000 0.000 0.261 111 L C -1.797 174.858 176.870 -0.358 0.000 0.945 111 L CA -0.275 54.301 54.840 -0.440 0.000 0.848 111 L CB 2.036 43.670 42.059 -0.708 0.000 1.334 111 L HN -0.219 nan 8.230 nan 0.000 0.407 112 D N 2.716 122.946 120.400 -0.284 0.000 2.381 112 D HA 0.275 4.915 4.640 -0.000 0.000 0.245 112 D C -1.318 174.852 176.300 -0.216 0.000 1.297 112 D CA -0.180 53.672 54.000 -0.248 0.000 0.931 112 D CB 0.856 41.531 40.800 -0.208 0.000 1.334 112 D HN 0.353 nan 8.370 nan 0.000 0.535 113 E N 1.566 121.607 120.200 -0.266 0.000 2.146 113 E HA 0.360 4.710 4.350 -0.000 0.000 0.282 113 E C 0.127 176.597 176.600 -0.217 0.000 0.989 113 E CA -0.347 55.889 56.400 -0.274 0.000 0.799 113 E CB 1.526 30.916 29.700 -0.517 0.000 1.088 113 E HN 0.503 nan 8.360 nan 0.000 0.397 114 T N -0.396 114.066 114.554 -0.154 0.000 2.945 114 T HA 0.603 4.953 4.350 -0.000 0.000 0.286 114 T C 0.802 175.445 174.700 -0.096 0.000 1.025 114 T CA -0.808 61.212 62.100 -0.133 0.000 1.039 114 T CB 0.909 69.692 68.868 -0.141 0.000 1.068 114 T HN 0.253 nan 8.240 nan 0.000 0.497 115 I N 1.732 122.254 120.570 -0.080 0.000 2.648 115 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 115 I C 0.573 176.695 176.117 0.009 0.000 1.153 115 I CA -0.432 60.863 61.300 -0.009 0.000 1.426 115 I CB 0.234 38.271 38.000 0.061 0.000 1.381 115 I HN 0.665 nan 8.210 nan 0.000 0.571 116 E N 3.338 123.566 120.200 0.047 0.000 2.465 116 E HA -0.061 4.289 4.350 -0.000 0.000 0.260 116 E C 1.322 177.981 176.600 0.098 0.000 0.980 116 E CA 0.430 56.865 56.400 0.058 0.000 0.927 116 E CB 0.373 30.113 29.700 0.066 0.000 0.934 116 E HN 0.741 nan 8.360 nan 0.000 0.459 117 T N 0.302 114.905 114.554 0.082 0.000 2.684 117 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 117 T C 1.355 176.151 174.700 0.160 0.000 1.036 117 T CA 1.489 63.664 62.100 0.124 0.000 1.148 117 T CB -0.317 68.600 68.868 0.082 0.000 0.863 117 T HN 0.587 nan 8.240 nan 0.000 0.436 118 D N 1.962 122.430 120.400 0.114 0.000 2.106 118 D HA -0.128 4.512 4.640 -0.000 0.000 0.191 118 D C 2.202 178.579 176.300 0.129 0.000 0.997 118 D CA 1.416 55.480 54.000 0.107 0.000 0.834 118 D CB -1.158 39.690 40.800 0.080 0.000 0.956 118 D HN 0.436 nan 8.370 nan 0.000 0.448 119 V N -0.011 119.984 119.914 0.135 0.000 2.332 119 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 119 V C 2.461 178.639 176.094 0.140 0.000 1.055 119 V CA 1.843 64.235 62.300 0.153 0.000 1.038 119 V CB -0.999 30.903 31.823 0.132 0.000 0.651 119 V HN 0.191 nan 8.190 nan 0.000 0.450 120 Y N 1.286 121.606 120.300 0.033 0.000 2.224 120 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 120 Y C 2.355 178.288 175.900 0.055 0.000 1.146 120 Y CA 1.329 59.439 58.100 0.016 0.000 1.182 120 Y CB -0.425 38.049 38.460 0.024 0.000 0.983 120 Y HN 0.153 nan 8.280 nan 0.000 0.524 121 A N -0.064 122.813 122.820 0.095 0.000 1.930 121 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 121 A C 2.204 179.808 177.584 0.033 0.000 1.175 121 A CA 1.728 53.788 52.037 0.038 0.000 0.627 121 A CB -0.748 18.310 19.000 0.097 0.000 0.815 121 A HN 0.616 nan 8.150 nan 0.000 0.443 122 E N -0.793 119.467 120.200 0.101 0.000 2.150 122 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 122 E C 1.863 178.627 176.600 0.273 0.000 0.985 122 E CA 1.034 57.552 56.400 0.198 0.000 0.814 122 E CB -0.104 29.757 29.700 0.267 0.000 0.752 122 E HN 0.478 nan 8.360 nan 0.000 0.466 123 L N 0.941 122.196 121.223 0.052 0.000 2.023 123 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 123 L C 2.041 178.862 176.870 -0.082 0.000 1.073 123 L CA 1.334 56.061 54.840 -0.188 0.000 0.745 123 L CB -0.409 41.331 42.059 -0.531 0.000 0.900 123 L HN 0.156 nan 8.230 nan 0.000 0.435 124 I N -0.726 119.707 120.570 -0.229 0.000 2.208 124 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 124 I C 2.743 178.875 176.117 0.026 0.000 1.097 124 I CA 1.649 62.874 61.300 -0.124 0.000 1.363 124 I CB -1.777 36.105 38.000 -0.196 0.000 1.051 124 I HN 0.368 nan 8.210 nan 0.000 0.413 125 S N -0.194 115.540 115.700 0.057 0.000 2.368 125 S HA -0.248 4.222 4.470 -0.000 0.000 0.225 125 S C 2.205 176.894 174.600 0.149 0.000 1.030 125 S CA 1.220 59.478 58.200 0.098 0.000 0.999 125 S CB -0.446 62.815 63.200 0.102 0.000 0.844 125 S HN 0.488 nan 8.310 nan 0.000 0.459 126 Y N 1.752 122.119 120.300 0.113 0.000 2.163 126 Y HA 0.014 4.564 4.550 0.000 0.000 0.288 126 Y C 1.909 177.869 175.900 0.099 0.000 1.136 126 Y CA 1.636 59.823 58.100 0.146 0.000 1.147 126 Y CB -0.335 38.325 38.460 0.334 0.000 0.987 126 Y HN 0.218 nan 8.280 nan 0.000 0.509 127 L N -1.050 120.298 121.223 0.209 0.000 2.191 127 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 127 L C 2.198 179.098 176.870 0.050 0.000 1.103 127 L CA 0.862 55.770 54.840 0.112 0.000 0.769 127 L CB -0.639 41.488 42.059 0.113 0.000 0.908 127 L HN 0.182 nan 8.230 nan 0.000 0.438 128 V N -0.034 119.915 119.914 0.058 0.000 2.239 128 V HA -0.223 3.897 4.120 -0.000 0.000 0.242 128 V C 2.304 178.390 176.094 -0.013 0.000 1.038 128 V CA 1.784 64.123 62.300 0.064 0.000 1.002 128 V CB -0.473 31.405 31.823 0.092 0.000 0.641 128 V HN 0.449 nan 8.190 nan 0.000 0.449 129 E N 0.036 120.204 120.200 -0.054 0.000 2.130 129 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 129 E C 1.885 178.384 176.600 -0.168 0.000 0.998 129 E CA 0.952 57.292 56.400 -0.100 0.000 0.806 129 E CB -0.161 29.477 29.700 -0.103 0.000 0.738 129 E HN 0.299 nan 8.360 nan 0.000 0.459 130 K N 0.501 120.733 120.400 -0.280 0.000 2.487 130 K HA 0.039 4.359 4.320 -0.000 0.000 0.192 130 K C -0.076 176.460 176.600 -0.107 0.000 1.027 130 K CA 0.036 56.159 56.287 -0.273 0.000 1.054 130 K CB -0.305 31.890 32.500 -0.509 0.000 0.824 130 K HN 0.126 nan 8.250 nan 0.000 0.510 131 N N 0.140 118.806 118.700 -0.057 0.000 2.738 131 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 131 N C -0.265 175.261 175.510 0.025 0.000 1.047 131 N CA 0.200 53.246 53.050 -0.005 0.000 0.707 131 N CB -0.963 37.513 38.487 -0.018 0.000 0.937 131 N HN 0.119 nan 8.380 nan 0.000 0.545 132 L N -1.245 120.007 121.223 0.049 0.000 2.858 132 L HA 0.227 4.567 4.340 -0.000 0.000 0.251 132 L C 1.567 178.502 176.870 0.108 0.000 1.149 132 L CA -0.226 54.657 54.840 0.071 0.000 0.955 132 L CB 0.597 42.700 42.059 0.072 0.000 1.289 132 L HN 0.096 nan 8.230 nan 0.000 0.542 133 V N 0.097 120.105 119.914 0.155 0.000 2.358 133 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 133 V C 1.699 177.942 176.094 0.248 0.000 1.047 133 V CA 1.573 64.024 62.300 0.251 0.000 1.035 133 V CB -0.380 31.609 31.823 0.276 0.000 0.658 133 V HN 0.520 nan 8.190 nan 0.000 0.452 134 N N 1.044 119.851 118.700 0.178 0.000 2.575 134 N HA -0.075 4.664 4.740 -0.000 0.000 0.192 134 N C 1.159 176.710 175.510 0.068 0.000 1.200 134 N CA 0.502 53.626 53.050 0.123 0.000 0.897 134 N CB -0.145 38.385 38.487 0.071 0.000 0.990 134 N HN 0.824 nan 8.380 nan 0.000 0.449 135 Q N -1.921 117.936 119.800 0.096 0.000 2.088 135 Q HA 0.234 4.574 4.340 -0.000 0.000 0.270 135 Q C -0.878 175.183 176.000 0.102 0.000 0.854 135 Q CA -0.382 55.482 55.803 0.102 0.000 1.104 135 Q CB -0.063 28.743 28.738 0.113 0.000 1.251 135 Q HN -0.196 nan 8.270 nan 0.000 0.436 136 T N 1.704 116.333 114.554 0.125 0.000 2.807 136 T HA 0.539 4.889 4.350 -0.000 0.000 0.279 136 T C -0.225 174.544 174.700 0.115 0.000 0.993 136 T CA -0.431 61.685 62.100 0.028 0.000 0.970 136 T CB 1.147 69.930 68.868 -0.141 0.000 0.950 136 T HN 0.245 nan 8.240 nan 0.000 0.441 137 I N 3.357 123.950 120.570 0.039 0.000 2.325 137 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 137 I C -0.612 175.548 176.117 0.071 0.000 1.019 137 I CA -0.475 60.894 61.300 0.114 0.000 1.302 137 I CB 0.550 38.605 38.000 0.093 0.000 1.401 137 I HN 0.531 nan 8.210 nan 0.000 0.485 138 F N 4.968 124.956 119.950 0.063 0.000 2.385 138 F HA 0.363 4.890 4.527 -0.000 0.000 0.360 138 F C 0.567 176.422 175.800 0.092 0.000 1.122 138 F CA -0.420 57.668 58.000 0.146 0.000 1.090 138 F CB 0.572 39.682 39.000 0.183 0.000 1.150 138 F HN 0.410 nan 8.300 nan 0.000 0.472 139 H N 3.080 122.275 119.070 0.208 0.000 2.481 139 H HA 0.516 5.072 4.556 0.000 0.000 0.333 139 H C -0.664 174.714 175.328 0.083 0.000 1.066 139 H CA -0.904 55.215 56.048 0.118 0.000 1.209 139 H CB 2.144 31.921 29.762 0.024 0.000 1.445 139 H HN 0.449 nan 8.280 nan 0.000 0.488 140 R N 1.784 122.396 120.500 0.186 0.000 2.514 140 R HA 0.363 4.703 4.340 -0.000 0.000 0.296 140 R C 0.473 176.798 176.300 0.042 0.000 1.012 140 R CA 0.424 56.562 56.100 0.063 0.000 0.897 140 R CB 0.876 31.159 30.300 -0.027 0.000 1.184 140 R HN 0.936 nan 8.270 nan 0.000 0.440 141 G N 3.224 112.023 108.800 -0.001 0.000 2.596 141 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.304 141 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.304 141 G C -0.109 174.789 174.900 -0.005 0.000 1.189 141 G CA 0.441 45.532 45.100 -0.014 0.000 0.986 141 G HN 0.576 nan 8.290 nan 0.000 0.548 142 E N 1.587 121.777 120.200 -0.017 0.000 2.423 142 E HA 0.447 4.797 4.350 -0.000 0.000 0.198 142 E C 0.069 176.622 176.600 -0.077 0.000 1.038 142 E CA 0.446 56.818 56.400 -0.047 0.000 1.011 142 E CB 0.576 30.240 29.700 -0.061 0.000 1.118 142 E HN 0.339 nan 8.360 nan 0.000 0.451 143 S N 0.919 116.567 115.700 -0.087 0.000 2.570 143 S HA 0.559 5.029 4.470 -0.000 0.000 0.286 143 S C -0.445 173.920 174.600 -0.392 0.000 1.099 143 S CA -1.027 57.018 58.200 -0.259 0.000 0.913 143 S CB 1.590 64.640 63.200 -0.250 0.000 1.085 143 S HN 0.336 nan 8.310 nan 0.000 0.480 144 N N -0.170 118.111 118.700 -0.700 0.000 2.357 144 N HA 0.711 5.451 4.740 -0.000 0.000 0.284 144 N C -2.070 172.952 175.510 -0.813 0.000 1.236 144 N CA -0.775 51.844 53.050 -0.718 0.000 0.774 144 N CB 0.893 38.875 38.487 -0.842 0.000 1.534 144 N HN 0.508 nan 8.380 nan 0.000 0.478 145 Y N -0.838 119.418 120.300 -0.073 0.000 2.492 145 Y HA 0.658 5.208 4.550 -0.000 0.000 0.346 145 Y C -0.360 175.602 175.900 0.104 0.000 0.997 145 Y CA -1.119 56.989 58.100 0.014 0.000 1.025 145 Y CB 2.078 40.541 38.460 0.004 0.000 1.263 145 Y HN 0.605 nan 8.280 nan 0.000 0.454 146 V N -1.864 118.179 119.914 0.214 0.000 3.130 146 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 146 V C -0.441 175.721 176.094 0.113 0.000 1.158 146 V CA -0.867 61.549 62.300 0.194 0.000 1.029 146 V CB 1.669 33.589 31.823 0.163 0.000 1.057 146 V HN 0.744 nan 8.190 nan 0.000 0.436 147 T N 0.541 115.154 114.554 0.097 0.000 2.882 147 T HA 0.255 4.605 4.350 -0.000 0.000 0.287 147 T C 1.262 176.001 174.700 0.064 0.000 1.014 147 T CA 0.570 62.706 62.100 0.060 0.000 1.049 147 T CB 1.078 69.997 68.868 0.085 0.000 1.001 147 T HN 1.097 nan 8.240 nan 0.000 0.525 148 E N 1.692 121.923 120.200 0.053 0.000 2.130 148 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 148 E C 0.588 177.207 176.600 0.032 0.000 0.998 148 E CA 1.471 57.896 56.400 0.040 0.000 0.806 148 E CB -0.058 29.661 29.700 0.032 0.000 0.738 148 E HN 0.553 nan 8.360 nan 0.000 0.459 149 D N 1.056 121.477 120.400 0.036 0.000 2.325 149 D HA 0.035 4.675 4.640 -0.000 0.000 0.234 149 D C -0.231 176.067 176.300 -0.003 0.000 1.122 149 D CA 0.050 54.058 54.000 0.013 0.000 0.850 149 D CB -0.219 40.586 40.800 0.010 0.000 0.921 149 D HN 0.088 nan 8.370 nan 0.000 0.513 150 N N 1.327 120.034 118.700 0.011 0.000 2.422 150 N HA 0.025 4.765 4.740 -0.000 0.000 0.264 150 N C 0.880 176.353 175.510 -0.062 0.000 1.063 150 N CA -0.054 52.986 53.050 -0.016 0.000 0.959 150 N CB 1.181 39.702 38.487 0.055 0.000 1.087 150 N HN -0.103 nan 8.380 nan 0.000 0.483 151 K N 2.633 122.907 120.400 -0.210 0.000 2.296 151 K HA -0.035 4.285 4.320 -0.000 0.000 0.200 151 K C -0.066 176.464 176.600 -0.116 0.000 1.048 151 K CA 0.942 57.093 56.287 -0.226 0.000 0.966 151 K CB 0.167 32.447 32.500 -0.366 0.000 0.754 151 K HN 0.528 nan 8.250 nan 0.000 0.466 152 Y N -0.401 119.932 120.300 0.055 0.000 2.867 152 Y HA 0.292 4.842 4.550 -0.000 0.000 0.351 152 Y C 1.106 177.082 175.900 0.128 0.000 1.046 152 Y CA -0.986 57.171 58.100 0.095 0.000 1.520 152 Y CB -0.440 38.006 38.460 -0.024 0.000 1.337 152 Y HN -0.022 nan 8.280 nan 0.000 0.525 153 A N -0.453 122.491 122.820 0.206 0.000 2.015 153 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 153 A C 1.613 179.304 177.584 0.177 0.000 1.163 153 A CA 1.635 53.770 52.037 0.163 0.000 0.646 153 A CB -0.129 18.933 19.000 0.103 0.000 0.806 153 A HN 0.313 nan 8.150 nan 0.000 0.448 154 D N -1.581 118.938 120.400 0.199 0.000 2.340 154 D HA 0.048 4.688 4.640 -0.000 0.000 0.220 154 D C 1.161 177.583 176.300 0.202 0.000 1.039 154 D CA 0.027 54.126 54.000 0.166 0.000 0.866 154 D CB -0.216 40.663 40.800 0.133 0.000 0.913 154 D HN 0.478 nan 8.370 nan 0.000 0.523 155 F N 1.341 121.364 119.950 0.121 0.000 2.102 155 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 155 F C 1.902 177.793 175.800 0.152 0.000 1.105 155 F CA 1.310 59.377 58.000 0.112 0.000 1.239 155 F CB -0.104 38.951 39.000 0.092 0.000 0.991 155 F HN -0.116 nan 8.300 nan 0.000 0.474 156 L N -0.205 121.146 121.223 0.214 0.000 2.217 156 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 156 L C 2.525 179.442 176.870 0.079 0.000 1.107 156 L CA 1.322 56.254 54.840 0.154 0.000 0.783 156 L CB -0.753 41.403 42.059 0.161 0.000 0.919 156 L HN 0.324 nan 8.230 nan 0.000 0.442 157 Q N 0.661 120.495 119.800 0.057 0.000 1.994 157 Q HA -0.196 4.144 4.340 -0.000 0.000 0.198 157 Q C 2.185 178.186 176.000 0.001 0.000 0.976 157 Q CA 1.375 57.200 55.803 0.037 0.000 0.828 157 Q CB 0.142 28.906 28.738 0.043 0.000 0.894 157 Q HN 0.369 nan 8.270 nan 0.000 0.432 158 K N -0.283 120.103 120.400 -0.024 0.000 2.032 158 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 158 K C 1.895 178.405 176.600 -0.150 0.000 1.048 158 K CA 1.592 57.845 56.287 -0.057 0.000 0.927 158 K CB -0.054 32.431 32.500 -0.026 0.000 0.712 158 K HN 0.193 nan 8.250 nan 0.000 0.441 159 M N -1.320 118.085 119.600 -0.324 0.000 2.492 159 M HA 0.067 4.547 4.480 -0.000 0.000 0.255 159 M C 0.151 176.027 176.300 -0.707 0.000 1.139 159 M CA 1.051 56.005 55.300 -0.577 0.000 1.096 159 M CB 0.767 32.784 32.600 -0.971 0.000 1.360 159 M HN 0.054 nan 8.290 nan 0.000 0.480 160 Y N -1.737 118.482 120.300 -0.135 0.000 2.610 160 Y HA 0.372 4.922 4.550 0.000 0.000 0.254 160 Y C 0.895 176.770 175.900 -0.042 0.000 1.110 160 Y CA -0.422 57.632 58.100 -0.078 0.000 1.238 160 Y CB 0.227 38.588 38.460 -0.165 0.000 1.322 160 Y HN 0.091 nan 8.280 nan 0.000 0.547 161 S N 0.435 116.216 115.700 0.136 0.000 3.672 161 S HA -0.252 4.218 4.470 -0.000 0.000 0.319 161 S C 0.269 174.917 174.600 0.080 0.000 1.151 161 S CA 1.087 59.372 58.200 0.142 0.000 0.911 161 S CB -1.343 62.031 63.200 0.290 0.000 0.939 161 S HN 0.681 nan 8.310 nan 0.000 0.524 162 E N 0.741 120.973 120.200 0.054 0.000 2.790 162 E HA 0.443 4.793 4.350 -0.000 0.000 0.256 162 E C 0.341 176.956 176.600 0.024 0.000 1.246 162 E CA -0.822 55.592 56.400 0.023 0.000 1.041 162 E CB 0.499 30.211 29.700 0.020 0.000 1.272 162 E HN 0.303 nan 8.360 nan 0.000 0.603 163 N N 0.666 119.369 118.700 0.005 0.000 2.463 163 N HA 0.185 4.925 4.740 -0.000 0.000 0.270 163 N C -0.646 174.866 175.510 0.004 0.000 1.205 163 N CA -0.219 52.832 53.050 0.002 0.000 0.974 163 N CB 0.636 39.113 38.487 -0.017 0.000 1.197 163 N HN 0.299 nan 8.380 nan 0.000 0.504 164 R N 0.213 120.718 120.500 0.009 0.000 2.570 164 R HA 0.082 4.422 4.340 -0.000 0.000 0.277 164 R C 0.092 176.385 176.300 -0.013 0.000 1.039 164 R CA 0.184 56.296 56.100 0.019 0.000 1.065 164 R CB 0.318 30.633 30.300 0.025 0.000 0.964 164 R HN 0.514 nan 8.270 nan 0.000 0.428 165 S N 3.150 118.848 115.700 -0.004 0.000 2.569 165 S HA 0.058 4.528 4.470 -0.000 0.000 0.274 165 S C 0.468 175.039 174.600 -0.048 0.000 1.353 165 S CA -0.221 57.944 58.200 -0.059 0.000 1.023 165 S CB 0.376 63.568 63.200 -0.013 0.000 0.876 165 S HN 0.397 nan 8.310 nan 0.000 0.540 166 I N 2.408 122.915 120.570 -0.104 0.000 2.371 166 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 166 I C -0.249 175.910 176.117 0.070 0.000 1.028 166 I CA -0.108 61.182 61.300 -0.018 0.000 1.345 166 I CB 0.367 38.354 38.000 -0.021 0.000 1.407 166 I HN 0.431 nan 8.210 nan 0.000 0.501 167 I N 7.757 128.367 120.570 0.067 0.000 2.371 167 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 167 I C 0.134 176.297 176.117 0.076 0.000 1.028 167 I CA -0.219 61.125 61.300 0.073 0.000 1.345 167 I CB 0.487 38.520 38.000 0.054 0.000 1.407 167 I HN 0.491 nan 8.210 nan 0.000 0.501 168 I N 2.437 123.050 120.570 0.071 0.000 3.074 168 I HA 0.616 4.785 4.170 -0.000 0.000 0.310 168 I C -0.498 175.628 176.117 0.015 0.000 1.153 168 I CA -1.346 59.980 61.300 0.043 0.000 0.993 168 I CB 1.766 39.795 38.000 0.048 0.000 1.237 168 I HN 0.438 nan 8.210 nan 0.000 0.443 169 R N 1.568 122.068 120.500 -0.001 0.000 2.738 169 R HA 0.119 4.459 4.340 -0.000 0.000 0.268 169 R C 1.190 177.491 176.300 0.000 0.000 1.062 169 R CA -0.359 55.747 56.100 0.010 0.000 1.158 169 R CB 0.153 30.454 30.300 0.002 0.000 1.046 169 R HN 0.676 nan 8.270 nan 0.000 0.493 170 H N 3.314 122.350 119.070 -0.058 0.000 2.290 170 H HA -0.190 4.366 4.556 0.000 0.000 0.298 170 H C 1.155 176.424 175.328 -0.098 0.000 1.087 170 H CA 2.596 58.602 56.048 -0.071 0.000 1.291 170 H CB 0.127 29.863 29.762 -0.043 0.000 1.369 170 H HN 0.744 nan 8.280 nan 0.000 0.492 171 N N 0.397 119.148 118.700 0.086 0.000 2.520 171 N HA -0.112 4.628 4.740 -0.000 0.000 0.185 171 N C 1.309 176.740 175.510 -0.132 0.000 1.068 171 N CA 0.696 53.746 53.050 -0.001 0.000 0.911 171 N CB -0.164 38.342 38.487 0.032 0.000 0.961 171 N HN 0.543 nan 8.380 nan 0.000 0.446 172 E N 0.393 120.494 120.200 -0.165 0.000 2.158 172 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 172 E C 1.810 178.152 176.600 -0.430 0.000 0.982 172 E CA 0.636 56.877 56.400 -0.265 0.000 0.823 172 E CB -0.044 29.542 29.700 -0.191 0.000 0.766 172 E HN 0.264 nan 8.360 nan 0.000 0.468 173 M N 1.286 120.667 119.600 -0.366 0.000 2.117 173 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 173 M C 1.952 178.035 176.300 -0.361 0.000 1.065 173 M CA 1.351 56.398 55.300 -0.420 0.000 1.114 173 M CB -0.117 32.127 32.600 -0.594 0.000 1.361 173 M HN 0.160 nan 8.290 nan 0.000 0.408 174 L N -2.316 118.714 121.223 -0.323 0.000 2.610 174 L HA 0.084 4.424 4.340 -0.000 0.000 0.232 174 L C 1.584 178.371 176.870 -0.138 0.000 1.149 174 L CA 1.226 55.960 54.840 -0.177 0.000 0.872 174 L CB -1.008 40.964 42.059 -0.144 0.000 0.992 174 L HN 0.100 nan 8.230 nan 0.000 0.447 175 K N -0.566 119.664 120.400 -0.283 0.000 2.217 175 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 175 K C -0.199 176.271 176.600 -0.216 0.000 1.051 175 K CA 0.505 56.618 56.287 -0.291 0.000 0.952 175 K CB -0.124 32.116 32.500 -0.433 0.000 0.736 175 K HN 0.238 nan 8.250 nan 0.000 0.453 176 Y N 1.016 121.280 120.300 -0.061 0.000 2.377 176 Y HA 0.049 4.599 4.550 -0.000 0.000 0.330 176 Y C 1.270 177.196 175.900 0.042 0.000 1.108 176 Y CA -0.376 57.689 58.100 -0.058 0.000 1.308 176 Y CB 0.618 39.004 38.460 -0.124 0.000 1.216 176 Y HN -0.184 nan 8.280 nan 0.000 0.518 177 R N 0.500 121.087 120.500 0.146 0.000 2.240 177 R HA 0.088 4.428 4.340 -0.000 0.000 0.203 177 R C 0.430 176.666 176.300 -0.105 0.000 1.011 177 R CA 0.321 56.484 56.100 0.105 0.000 1.007 177 R CB -0.038 30.295 30.300 0.056 0.000 0.911 177 R HN 0.673 nan 8.270 nan 0.000 0.468 178 T N -0.821 113.463 114.554 -0.450 0.000 2.749 178 T HA 0.573 4.923 4.350 -0.000 0.000 0.310 178 T C -1.647 172.576 174.700 -0.795 0.000 1.496 178 T CA -0.613 60.901 62.100 -0.977 0.000 1.006 178 T CB 1.034 69.645 68.868 -0.427 0.000 1.457 178 T HN -0.181 nan 8.240 nan 0.000 0.497 179 M N 2.084 121.263 119.600 -0.702 0.000 2.575 179 M HA 0.421 4.901 4.480 -0.000 0.000 0.284 179 M C 0.388 176.605 176.300 -0.138 0.000 1.253 179 M CA -0.616 54.532 55.300 -0.253 0.000 0.861 179 M CB 1.672 34.264 32.600 -0.014 0.000 1.733 179 M HN 0.698 nan 8.290 nan 0.000 0.462 180 N N 0.667 119.330 118.700 -0.062 0.000 2.250 180 N HA 0.005 4.745 4.740 -0.000 0.000 0.181 180 N C -0.126 175.365 175.510 -0.032 0.000 1.017 180 N CA 1.008 54.022 53.050 -0.060 0.000 0.866 180 N CB 0.491 38.943 38.487 -0.057 0.000 0.985 180 N HN 0.414 nan 8.380 nan 0.000 0.429 181 K N 0.079 120.489 120.400 0.018 0.000 2.527 181 K HA 0.394 4.714 4.320 -0.000 0.000 0.260 181 K C -1.941 174.688 176.600 0.048 0.000 0.937 181 K CA -0.515 55.768 56.287 -0.008 0.000 0.826 181 K CB 1.211 33.628 32.500 -0.139 0.000 1.359 181 K HN -0.141 nan 8.250 nan 0.000 0.434 182 L N 4.686 125.892 121.223 -0.028 0.000 2.319 182 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 182 L C -0.413 176.414 176.870 -0.072 0.000 1.005 182 L CA -0.755 54.015 54.840 -0.117 0.000 0.828 182 L CB 1.740 43.639 42.059 -0.267 0.000 1.227 182 L HN 0.679 nan 8.230 nan 0.000 0.415 183 M N 5.199 124.796 119.600 -0.004 0.000 2.063 183 M HA 0.444 4.924 4.480 -0.000 0.000 0.348 183 M C -0.786 175.485 176.300 -0.048 0.000 1.180 183 M CA -0.401 54.898 55.300 -0.002 0.000 1.059 183 M CB 0.678 33.310 32.600 0.055 0.000 1.544 183 M HN 0.488 nan 8.290 nan 0.000 0.447 184 I N 5.956 126.505 120.570 -0.035 0.000 2.301 184 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 184 I C -0.401 175.698 176.117 -0.031 0.000 1.046 184 I CA -0.756 60.529 61.300 -0.025 0.000 1.282 184 I CB 0.900 38.907 38.000 0.011 0.000 1.409 184 I HN 0.351 nan 8.210 nan 0.000 0.484 185 V N 8.154 127.985 119.914 -0.139 0.000 2.427 185 V HA 0.242 4.362 4.120 -0.000 0.000 0.268 185 V C 0.290 176.367 176.094 -0.028 0.000 1.046 185 V CA -0.100 61.980 62.300 -0.366 0.000 0.970 185 V CB 0.698 32.063 31.823 -0.764 0.000 1.001 185 V HN 0.491 nan 8.190 nan 0.000 0.476 186 L N 3.718 125.058 121.223 0.194 0.000 2.342 186 L HA 0.554 4.894 4.340 -0.000 0.000 0.271 186 L C 0.189 177.171 176.870 0.187 0.000 1.008 186 L CA -0.668 54.288 54.840 0.193 0.000 0.818 186 L CB 1.928 44.091 42.059 0.173 0.000 1.296 186 L HN 0.516 nan 8.230 nan 0.000 0.427 187 D N 3.139 123.630 120.400 0.152 0.000 2.382 187 D HA 0.095 4.735 4.640 -0.000 0.000 0.245 187 D C -1.624 174.730 176.300 0.091 0.000 1.120 187 D CA -1.317 52.762 54.000 0.131 0.000 0.890 187 D CB 1.989 42.865 40.800 0.126 0.000 1.201 187 D HN 0.265 nan 8.370 nan 0.000 0.433 188 P HA -0.088 nan 4.420 nan 0.000 0.228 188 P C 1.026 178.348 177.300 0.038 0.000 1.151 188 P CA 0.637 63.760 63.100 0.038 0.000 0.770 188 P CB 0.294 32.013 31.700 0.031 0.000 0.786 189 S N 0.908 116.638 115.700 0.050 0.000 2.383 189 S HA -0.155 4.315 4.470 -0.000 0.000 0.227 189 S C 1.812 176.438 174.600 0.043 0.000 1.026 189 S CA 1.493 59.719 58.200 0.044 0.000 0.981 189 S CB -0.604 62.625 63.200 0.049 0.000 0.818 189 S HN 0.525 nan 8.310 nan 0.000 0.472 190 E N 0.589 120.821 120.200 0.054 0.000 2.431 190 E HA 0.242 4.592 4.350 -0.000 0.000 0.200 190 E C 1.626 178.259 176.600 0.055 0.000 0.995 190 E CA 0.360 56.793 56.400 0.055 0.000 0.915 190 E CB -0.292 29.446 29.700 0.064 0.000 0.930 190 E HN 0.162 nan 8.360 nan 0.000 0.496 191 S N 1.958 117.688 115.700 0.052 0.000 2.414 191 S HA -0.275 4.195 4.470 -0.000 0.000 0.238 191 S C 1.773 176.398 174.600 0.041 0.000 1.055 191 S CA 2.204 60.432 58.200 0.046 0.000 1.174 191 S CB -0.266 62.946 63.200 0.020 0.000 1.087 191 S HN 0.306 nan 8.310 nan 0.000 0.428 192 K N -0.024 120.393 120.400 0.028 0.000 2.015 192 K HA -0.151 4.169 4.320 -0.000 0.000 0.216 192 K C 2.363 178.985 176.600 0.037 0.000 1.052 192 K CA 1.933 58.235 56.287 0.026 0.000 0.937 192 K CB -0.854 31.657 32.500 0.018 0.000 0.719 192 K HN 0.405 nan 8.250 nan 0.000 0.446 193 T N 1.135 115.714 114.554 0.041 0.000 2.746 193 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 193 T C 2.134 176.875 174.700 0.068 0.000 1.039 193 T CA 1.300 63.429 62.100 0.048 0.000 1.142 193 T CB -0.215 68.679 68.868 0.045 0.000 0.866 193 T HN -0.035 nan 8.240 nan 0.000 0.444 194 V N 1.159 121.119 119.914 0.077 0.000 2.323 194 V HA -0.065 4.055 4.120 -0.000 0.000 0.244 194 V C 2.404 178.565 176.094 0.112 0.000 1.041 194 V CA 1.280 63.644 62.300 0.108 0.000 1.025 194 V CB -0.555 31.331 31.823 0.104 0.000 0.656 194 V HN 0.455 nan 8.190 nan 0.000 0.451 195 I N 0.744 121.362 120.570 0.080 0.000 2.202 195 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 195 I C 2.663 178.811 176.117 0.051 0.000 1.091 195 I CA 1.707 63.044 61.300 0.063 0.000 1.368 195 I CB -1.031 36.998 38.000 0.048 0.000 1.058 195 I HN 0.407 nan 8.210 nan 0.000 0.410 196 G N 1.089 109.916 108.800 0.045 0.000 2.469 196 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 196 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 196 G C 1.459 176.383 174.900 0.039 0.000 1.150 196 G CA 0.963 46.083 45.100 0.034 0.000 0.763 196 G HN 0.319 nan 8.290 nan 0.000 0.561 197 N N -0.001 118.742 118.700 0.072 0.000 2.270 197 N HA -0.037 4.702 4.740 -0.000 0.000 0.181 197 N C 2.060 177.610 175.510 0.066 0.000 1.016 197 N CA 0.665 53.774 53.050 0.098 0.000 0.870 197 N CB -0.211 38.383 38.487 0.178 0.000 0.979 197 N HN 0.260 nan 8.380 nan 0.000 0.431 198 L N 1.986 123.255 121.223 0.077 0.000 2.056 198 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 198 L C 1.981 178.869 176.870 0.030 0.000 1.078 198 L CA 1.664 56.512 54.840 0.013 0.000 0.749 198 L CB -0.369 41.729 42.059 0.066 0.000 0.901 198 L HN -0.040 nan 8.230 nan 0.000 0.433 199 K N -0.617 119.794 120.400 0.018 0.000 2.032 199 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 199 K C 2.020 178.606 176.600 -0.023 0.000 1.048 199 K CA 1.931 58.219 56.287 0.002 0.000 0.927 199 K CB -0.268 32.227 32.500 -0.009 0.000 0.712 199 K HN 0.628 nan 8.250 nan 0.000 0.441 200 Q N 1.041 120.818 119.800 -0.039 0.000 2.172 200 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 200 Q C 1.908 177.824 176.000 -0.141 0.000 0.964 200 Q CA 1.413 57.177 55.803 -0.065 0.000 0.855 200 Q CB -0.032 28.681 28.738 -0.042 0.000 0.918 200 Q HN -0.018 nan 8.270 nan 0.000 0.444 201 K N 0.644 120.904 120.400 -0.233 0.000 2.062 201 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 201 K C 0.336 176.482 176.600 -0.757 0.000 1.051 201 K CA 1.166 57.131 56.287 -0.537 0.000 0.941 201 K CB -0.010 31.986 32.500 -0.840 0.000 0.719 201 K HN 0.296 nan 8.250 nan 0.000 0.440 202 F N 1.309 121.142 119.950 -0.195 0.000 2.923 202 F HA 0.345 4.872 4.527 -0.000 0.000 0.314 202 F C -0.011 175.726 175.800 -0.104 0.000 1.196 202 F CA -0.684 57.230 58.000 -0.144 0.000 1.320 202 F CB 0.198 39.100 39.000 -0.165 0.000 0.953 202 F HN -0.216 nan 8.300 nan 0.000 0.505 203 K N 0.892 121.284 120.400 -0.014 0.000 2.448 203 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 203 K C 0.590 177.185 176.600 -0.007 0.000 1.009 203 K CA 0.412 56.689 56.287 -0.017 0.000 0.995 203 K CB 0.142 32.618 32.500 -0.040 0.000 0.917 203 K HN 0.381 nan 8.250 nan 0.000 0.481 204 N N 2.107 120.802 118.700 -0.007 0.000 2.678 204 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 204 N C -0.391 175.132 175.510 0.022 0.000 1.136 204 N CA 1.652 54.701 53.050 -0.001 0.000 0.757 204 N CB -0.524 37.959 38.487 -0.007 0.000 1.135 204 N HN 0.616 nan 8.380 nan 0.000 0.565 205 K N -0.912 119.519 120.400 0.052 0.000 2.424 205 K HA 0.343 4.663 4.320 -0.000 0.000 0.198 205 K C 0.098 176.748 176.600 0.082 0.000 1.190 205 K CA 0.516 56.859 56.287 0.095 0.000 0.935 205 K CB 0.891 33.500 32.500 0.183 0.000 1.087 205 K HN 0.063 nan 8.250 nan 0.000 0.524 206 L N 0.355 121.610 121.223 0.054 0.000 2.376 206 L HA 0.344 4.683 4.340 -0.000 0.000 0.258 206 L C -0.728 176.107 176.870 -0.058 0.000 1.013 206 L CA -0.965 53.868 54.840 -0.011 0.000 0.822 206 L CB 2.410 44.419 42.059 -0.082 0.000 1.388 206 L HN -0.170 nan 8.230 nan 0.000 0.413 207 T N 2.316 116.816 114.554 -0.089 0.000 2.780 207 T HA 0.601 4.951 4.350 -0.000 0.000 0.294 207 T C -0.320 174.231 174.700 -0.248 0.000 0.949 207 T CA 0.062 62.039 62.100 -0.206 0.000 1.074 207 T CB 0.348 69.124 68.868 -0.154 0.000 0.910 207 T HN 0.209 nan 8.240 nan 0.000 0.501 208 I N 4.282 124.640 120.570 -0.352 0.000 2.521 208 I HA 0.354 4.524 4.170 -0.000 0.000 0.277 208 I C -0.795 175.159 176.117 -0.272 0.000 1.054 208 I CA -0.470 60.694 61.300 -0.227 0.000 1.117 208 I CB 0.639 38.569 38.000 -0.117 0.000 1.217 208 I HN 0.466 nan 8.210 nan 0.000 0.469 209 F N 2.951 122.903 119.950 0.004 0.000 2.379 209 F HA 0.492 5.019 4.527 -0.000 0.000 0.332 209 F C 0.941 176.751 175.800 0.017 0.000 1.096 209 F CA -0.522 57.484 58.000 0.010 0.000 1.105 209 F CB 1.454 40.462 39.000 0.012 0.000 1.189 209 F HN 0.196 nan 8.300 nan 0.000 0.515 210 T N 1.895 116.586 114.554 0.228 0.000 2.733 210 T HA 0.257 4.607 4.350 -0.000 0.000 0.294 210 T C 0.124 174.896 174.700 0.121 0.000 0.956 210 T CA -0.630 61.549 62.100 0.132 0.000 0.987 210 T CB 0.534 69.447 68.868 0.076 0.000 0.920 210 T HN 0.493 nan 8.240 nan 0.000 0.470 211 T N 2.801 117.430 114.554 0.124 0.000 2.903 211 T HA 0.010 4.360 4.350 -0.000 0.000 0.314 211 T C 1.112 175.879 174.700 0.111 0.000 1.078 211 T CA -0.165 62.021 62.100 0.142 0.000 1.114 211 T CB 0.253 69.251 68.868 0.216 0.000 0.987 211 T HN 0.651 nan 8.240 nan 0.000 0.548 212 Y N 2.683 123.008 120.300 0.042 0.000 2.132 212 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 212 Y C 1.845 177.738 175.900 -0.012 0.000 1.193 212 Y CA 2.124 60.238 58.100 0.023 0.000 1.157 212 Y CB 0.015 38.504 38.460 0.047 0.000 0.966 212 Y HN 0.709 nan 8.280 nan 0.000 0.511 213 N N -0.678 118.112 118.700 0.151 0.000 2.380 213 N HA 0.233 4.973 4.740 -0.000 0.000 0.255 213 N C 0.928 176.245 175.510 -0.321 0.000 1.158 213 N CA 0.638 53.671 53.050 -0.028 0.000 0.878 213 N CB 0.372 38.933 38.487 0.123 0.000 1.138 213 N HN 0.505 nan 8.380 nan 0.000 0.509 214 G N -0.019 108.630 108.800 -0.250 0.000 2.176 214 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.232 214 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.232 214 G C -0.240 174.585 174.900 -0.125 0.000 0.986 214 G CA -0.242 44.745 45.100 -0.189 0.000 0.643 214 G HN 0.561 nan 8.290 nan 0.000 0.522 215 H N 0.600 119.723 119.070 0.088 0.000 2.546 215 H HA 0.692 5.248 4.556 -0.000 0.000 0.365 215 H C 0.682 176.046 175.328 0.060 0.000 1.220 215 H CA 0.310 56.396 56.048 0.063 0.000 1.386 215 H CB 1.180 30.988 29.762 0.076 0.000 1.510 215 H HN 0.592 nan 8.280 nan 0.000 0.591 216 A N 1.366 124.290 122.820 0.174 0.000 2.292 216 A HA 0.362 4.682 4.320 -0.000 0.000 0.319 216 A C -0.102 177.530 177.584 0.080 0.000 1.206 216 A CA -0.668 51.431 52.037 0.104 0.000 0.835 216 A CB 0.651 19.689 19.000 0.063 0.000 1.164 216 A HN 0.729 nan 8.150 nan 0.000 0.505 217 E N 1.642 121.895 120.200 0.089 0.000 2.155 217 E HA 0.459 4.809 4.350 -0.000 0.000 0.264 217 E C -1.369 175.255 176.600 0.041 0.000 0.886 217 E CA -0.525 55.913 56.400 0.064 0.000 0.752 217 E CB 2.064 31.825 29.700 0.101 0.000 1.133 217 E HN 0.378 nan 8.360 nan 0.000 0.414 218 V N 3.276 123.180 119.914 -0.017 0.000 2.384 218 V HA 0.417 4.537 4.120 -0.000 0.000 0.287 218 V C 0.299 176.370 176.094 -0.038 0.000 1.020 218 V CA -0.413 61.853 62.300 -0.056 0.000 0.850 218 V CB 1.388 33.142 31.823 -0.116 0.000 0.987 218 V HN 0.835 nan 8.190 nan 0.000 0.436 219 T N 1.182 115.720 114.554 -0.025 0.000 2.716 219 T HA 0.527 4.877 4.350 -0.000 0.000 0.286 219 T C -0.467 174.236 174.700 0.004 0.000 1.052 219 T CA -0.975 61.123 62.100 -0.004 0.000 1.024 219 T CB 1.708 70.596 68.868 0.034 0.000 1.349 219 T HN 0.479 nan 8.240 nan 0.000 0.525 220 K N 0.490 120.903 120.400 0.022 0.000 2.382 220 K HA 0.294 4.614 4.320 -0.000 0.000 0.275 220 K C -0.157 176.531 176.600 0.147 0.000 1.009 220 K CA -0.679 55.650 56.287 0.070 0.000 0.970 220 K CB 0.299 32.824 32.500 0.040 0.000 0.934 220 K HN 0.555 nan 8.250 nan 0.000 0.479 221 L N 3.879 125.165 121.223 0.106 0.000 2.525 221 L HA 0.096 4.436 4.340 -0.000 0.000 0.278 221 L C 1.054 177.970 176.870 0.078 0.000 1.218 221 L CA 2.098 56.978 54.840 0.067 0.000 0.878 221 L CB 0.443 42.527 42.059 0.040 0.000 1.127 221 L HN 0.983 nan 8.230 nan 0.000 0.492 222 G N 2.396 111.194 108.800 -0.003 0.000 2.195 222 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.246 222 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.246 222 G C 0.295 175.042 174.900 -0.255 0.000 0.984 222 G CA 0.218 45.238 45.100 -0.133 0.000 0.633 222 G HN 0.826 nan 8.290 nan 0.000 0.525 223 H N 1.218 120.325 119.070 0.062 0.000 2.529 223 H HA 0.628 5.184 4.556 0.000 0.000 0.348 223 H C -0.236 175.181 175.328 0.149 0.000 1.152 223 H CA 0.254 56.356 56.048 0.090 0.000 1.202 223 H CB 2.252 32.048 29.762 0.058 0.000 1.562 223 H HN 0.571 nan 8.280 nan 0.000 0.515 224 D N 0.021 120.594 120.400 0.288 0.000 2.851 224 D HA 0.052 4.692 4.640 -0.000 0.000 0.339 224 D C 0.413 176.835 176.300 0.204 0.000 1.347 224 D CA -0.743 53.435 54.000 0.297 0.000 0.888 224 D CB 1.084 42.126 40.800 0.403 0.000 1.431 224 D HN 0.295 nan 8.370 nan 0.000 0.509 225 K N -0.957 119.528 120.400 0.141 0.000 2.074 225 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 225 K C 1.941 178.664 176.600 0.205 0.000 1.048 225 K CA 1.591 57.951 56.287 0.122 0.000 0.926 225 K CB -0.477 32.068 32.500 0.074 0.000 0.713 225 K HN 0.307 nan 8.250 nan 0.000 0.444 226 Y N 2.192 122.564 120.300 0.119 0.000 2.165 226 Y HA -0.282 4.267 4.550 -0.001 0.000 0.286 226 Y C 2.561 178.549 175.900 0.146 0.000 1.155 226 Y CA 2.109 60.293 58.100 0.140 0.000 1.164 226 Y CB -0.762 37.741 38.460 0.071 0.000 0.978 226 Y HN 0.221 nan 8.280 nan 0.000 0.513 227 T N -3.052 111.530 114.554 0.046 0.000 2.904 227 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 227 T C 2.261 177.052 174.700 0.151 0.000 1.059 227 T CA 0.972 63.076 62.100 0.007 0.000 1.137 227 T CB -1.230 67.690 68.868 0.088 0.000 0.879 227 T HN 0.363 nan 8.240 nan 0.000 0.467 228 G N 1.763 110.657 108.800 0.156 0.000 2.446 228 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.217 228 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.217 228 G C 1.522 176.520 174.900 0.163 0.000 1.168 228 G CA 0.853 46.035 45.100 0.136 0.000 0.771 228 G HN 0.562 nan 8.290 nan 0.000 0.551 229 I N 1.046 121.691 120.570 0.124 0.000 2.226 229 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 229 I C 2.452 178.650 176.117 0.136 0.000 1.100 229 I CA 0.781 62.169 61.300 0.146 0.000 1.374 229 I CB -0.244 37.891 38.000 0.225 0.000 1.057 229 I HN 0.061 nan 8.210 nan 0.000 0.413 230 N N 0.398 119.107 118.700 0.014 0.000 2.137 230 N HA -0.236 4.504 4.740 -0.000 0.000 0.190 230 N C 1.759 177.282 175.510 0.022 0.000 1.017 230 N CA 1.559 54.584 53.050 -0.041 0.000 0.859 230 N CB -0.574 37.789 38.487 -0.208 0.000 1.002 230 N HN 0.423 nan 8.380 nan 0.000 0.428 231 Y N 1.092 121.405 120.300 0.022 0.000 2.165 231 Y HA -0.077 4.473 4.550 0.001 0.000 0.286 231 Y C 2.324 178.281 175.900 0.096 0.000 1.155 231 Y CA 0.867 58.995 58.100 0.047 0.000 1.164 231 Y CB -0.329 38.146 38.460 0.026 0.000 0.978 231 Y HN 0.021 nan 8.280 nan 0.000 0.513 232 L N -0.719 120.673 121.223 0.281 0.000 2.083 232 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 232 L C 2.172 179.240 176.870 0.330 0.000 1.083 232 L CA 1.119 56.156 54.840 0.328 0.000 0.752 232 L CB -0.631 41.608 42.059 0.301 0.000 0.899 232 L HN 0.298 nan 8.230 nan 0.000 0.433 233 L N -0.780 120.580 121.223 0.227 0.000 2.056 233 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 233 L C 2.775 179.733 176.870 0.146 0.000 1.078 233 L CA 0.999 55.956 54.840 0.195 0.000 0.749 233 L CB -0.620 41.539 42.059 0.167 0.000 0.901 233 L HN 0.195 nan 8.230 nan 0.000 0.433 234 K N -0.396 120.057 120.400 0.089 0.000 2.009 234 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 234 K C 2.109 178.735 176.600 0.044 0.000 1.049 234 K CA 1.677 57.986 56.287 0.036 0.000 0.929 234 K CB -0.737 31.744 32.500 -0.030 0.000 0.714 234 K HN 0.289 nan 8.250 nan 0.000 0.440 235 H N -0.552 118.488 119.070 -0.051 0.000 2.319 235 H HA -0.154 4.402 4.556 -0.000 0.000 0.297 235 H C 0.995 176.131 175.328 -0.321 0.000 1.097 235 H CA 1.969 57.885 56.048 -0.220 0.000 1.285 235 H CB -0.030 29.541 29.762 -0.319 0.000 1.368 235 H HN 0.208 nan 8.280 nan 0.000 0.495 236 Y N -0.763 119.611 120.300 0.123 0.000 2.507 236 Y HA 0.161 4.711 4.550 0.000 0.000 0.254 236 Y C 0.742 176.666 175.900 0.040 0.000 1.171 236 Y CA 0.186 58.322 58.100 0.061 0.000 1.238 236 Y CB -0.068 38.461 38.460 0.115 0.000 1.148 236 Y HN 0.209 nan 8.280 nan 0.000 0.525 237 N N 1.254 120.034 118.700 0.133 0.000 2.708 237 N HA -0.220 4.520 4.740 -0.000 0.000 0.255 237 N C -1.264 174.314 175.510 0.114 0.000 1.046 237 N CA 0.372 53.477 53.050 0.091 0.000 0.715 237 N CB -1.326 37.192 38.487 0.051 0.000 0.895 237 N HN 0.406 nan 8.380 nan 0.000 0.545 238 I N 0.673 121.327 120.570 0.141 0.000 2.433 238 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 238 I C 0.719 176.921 176.117 0.142 0.000 1.001 238 I CA -0.706 60.676 61.300 0.137 0.000 1.119 238 I CB 1.715 39.807 38.000 0.155 0.000 1.289 238 I HN 0.356 nan 8.210 nan 0.000 0.438 239 S N 4.195 119.976 115.700 0.135 0.000 2.693 239 S HA 0.231 4.701 4.470 -0.000 0.000 0.276 239 S C 0.933 175.661 174.600 0.213 0.000 1.192 239 S CA -0.697 57.592 58.200 0.149 0.000 0.994 239 S CB 1.271 64.541 63.200 0.116 0.000 1.012 239 S HN 0.721 nan 8.310 nan 0.000 0.550 240 N N 1.069 119.915 118.700 0.243 0.000 2.094 240 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 240 N C 0.888 176.585 175.510 0.312 0.000 1.023 240 N CA 1.801 55.068 53.050 0.362 0.000 0.857 240 N CB -0.760 37.868 38.487 0.236 0.000 1.013 240 N HN 0.657 nan 8.380 nan 0.000 0.426 241 D N 0.634 121.163 120.400 0.216 0.000 2.218 241 D HA -0.204 4.436 4.640 -0.000 0.000 0.194 241 D C 1.157 177.655 176.300 0.331 0.000 1.007 241 D CA 1.277 55.421 54.000 0.241 0.000 0.879 241 D CB -0.127 40.786 40.800 0.188 0.000 0.918 241 D HN 0.599 nan 8.370 nan 0.000 0.449 242 Q N -0.373 119.569 119.800 0.237 0.000 2.282 242 Q HA 0.151 4.491 4.340 -0.000 0.000 0.206 242 Q C -0.259 175.828 176.000 0.145 0.000 0.878 242 Q CA -0.115 55.795 55.803 0.179 0.000 0.944 242 Q CB 1.546 30.359 28.738 0.124 0.000 1.100 242 Q HN 0.011 nan 8.270 nan 0.000 0.509 243 V N 1.943 121.940 119.914 0.140 0.000 2.370 243 V HA 0.247 4.367 4.120 -0.000 0.000 0.279 243 V C -0.480 175.638 176.094 0.040 0.000 1.029 243 V CA -0.702 61.575 62.300 -0.039 0.000 0.870 243 V CB 1.283 32.852 31.823 -0.423 0.000 0.984 243 V HN 0.173 nan 8.190 nan 0.000 0.451 244 L N 6.332 127.575 121.223 0.032 0.000 2.307 244 L HA 0.812 5.152 4.340 -0.000 0.000 0.282 244 L C -0.503 176.376 176.870 0.015 0.000 1.051 244 L CA 0.142 55.041 54.840 0.099 0.000 0.804 244 L CB 1.685 43.771 42.059 0.045 0.000 1.197 244 L HN 0.502 nan 8.230 nan 0.000 0.431 245 V N 5.737 125.719 119.914 0.112 0.000 2.925 245 V HA 0.788 4.908 4.120 -0.000 0.000 0.311 245 V C -1.582 174.634 176.094 0.203 0.000 1.104 245 V CA -0.420 61.932 62.300 0.087 0.000 0.954 245 V CB 2.424 34.271 31.823 0.040 0.000 1.022 245 V HN 0.665 nan 8.190 nan 0.000 0.427 246 V N 5.319 125.317 119.914 0.140 0.000 2.851 246 V HA 1.049 5.169 4.120 -0.000 0.000 0.307 246 V C -0.106 176.050 176.094 0.104 0.000 1.129 246 V CA 0.740 63.133 62.300 0.155 0.000 0.932 246 V CB 1.686 33.567 31.823 0.097 0.000 1.024 246 V HN 1.466 nan 8.190 nan 0.000 0.426 247 G N 3.807 112.667 108.800 0.099 0.000 2.554 247 G HA2 0.526 4.486 3.960 -0.000 0.000 0.306 247 G HA3 0.526 4.486 3.960 -0.000 0.000 0.306 247 G C -0.616 174.313 174.900 0.048 0.000 1.320 247 G CA 0.411 45.549 45.100 0.063 0.000 0.800 247 G HN 0.862 nan 8.290 nan 0.000 0.481 248 D N -1.779 118.639 120.400 0.030 0.000 2.266 248 D HA 0.441 5.081 4.640 -0.000 0.000 0.304 248 D C 0.692 177.024 176.300 0.053 0.000 1.080 248 D CA 1.081 55.096 54.000 0.026 0.000 0.850 248 D CB 0.795 41.582 40.800 -0.022 0.000 1.515 248 D HN 0.992 nan 8.370 nan 0.000 0.531 249 A N 0.503 123.347 122.820 0.039 0.000 2.525 249 A HA 0.460 4.780 4.320 -0.000 0.000 0.291 249 A C 0.768 178.344 177.584 -0.013 0.000 1.268 249 A CA 0.003 52.070 52.037 0.050 0.000 0.712 249 A CB 1.288 20.347 19.000 0.098 0.000 1.320 249 A HN -0.085 nan 8.150 nan 0.000 0.456 250 E N 0.266 120.459 120.200 -0.012 0.000 2.058 250 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 250 E C 1.115 177.613 176.600 -0.171 0.000 0.997 250 E CA 1.824 58.216 56.400 -0.014 0.000 0.801 250 E CB -0.149 29.613 29.700 0.103 0.000 0.746 250 E HN 0.669 nan 8.360 nan 0.000 0.450 251 N N 0.340 118.764 118.700 -0.460 0.000 2.515 251 N HA -0.106 4.634 4.740 -0.000 0.000 0.191 251 N C 0.264 175.523 175.510 -0.418 0.000 1.182 251 N CA 0.660 53.127 53.050 -0.972 0.000 0.879 251 N CB 0.138 37.880 38.487 -1.243 0.000 0.984 251 N HN 0.156 nan 8.380 nan 0.000 0.453 252 D N 0.237 120.516 120.400 -0.202 0.000 2.389 252 D HA 0.196 4.836 4.640 -0.000 0.000 0.206 252 D C 1.802 178.071 176.300 -0.053 0.000 1.055 252 D CA -0.170 53.783 54.000 -0.078 0.000 0.856 252 D CB 0.541 41.327 40.800 -0.023 0.000 0.957 252 D HN 0.278 nan 8.370 nan 0.000 0.509 253 I N 1.736 122.247 120.570 -0.099 0.000 2.163 253 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 253 I C 2.593 178.622 176.117 -0.147 0.000 1.085 253 I CA 1.175 62.383 61.300 -0.153 0.000 1.347 253 I CB -0.186 37.649 38.000 -0.276 0.000 1.044 253 I HN -0.073 nan 8.210 nan 0.000 0.408 254 A N 1.391 124.151 122.820 -0.100 0.000 1.917 254 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 254 A C 2.398 179.861 177.584 -0.202 0.000 1.182 254 A CA 2.404 54.362 52.037 -0.131 0.000 0.633 254 A CB -0.773 18.233 19.000 0.011 0.000 0.819 254 A HN 0.630 nan 8.150 nan 0.000 0.448 255 M N -1.612 117.996 119.600 0.015 0.000 2.447 255 M HA 0.186 4.666 4.480 -0.000 0.000 0.264 255 M C 1.601 178.022 176.300 0.202 0.000 1.095 255 M CA 1.278 56.698 55.300 0.199 0.000 1.125 255 M CB -0.352 32.480 32.600 0.388 0.000 1.389 255 M HN 0.230 nan 8.290 nan 0.000 0.459 256 L N 0.373 121.646 121.223 0.083 0.000 2.109 256 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 256 L C 2.461 179.349 176.870 0.029 0.000 1.086 256 L CA 0.949 55.837 54.840 0.080 0.000 0.760 256 L CB -0.538 41.561 42.059 0.067 0.000 0.910 256 L HN 0.359 nan 8.230 nan 0.000 0.437 257 S N -0.393 115.289 115.700 -0.030 0.000 2.461 257 S HA -0.026 4.444 4.470 -0.000 0.000 0.228 257 S C 1.469 175.963 174.600 -0.177 0.000 1.005 257 S CA 0.697 58.870 58.200 -0.045 0.000 0.942 257 S CB -0.125 63.075 63.200 -0.001 0.000 0.776 257 S HN 0.431 nan 8.310 nan 0.000 0.514 258 N N -0.060 118.435 118.700 -0.342 0.000 2.236 258 N HA 0.252 4.992 4.740 -0.000 0.000 0.196 258 N C -0.808 174.335 175.510 -0.611 0.000 1.114 258 N CA 0.266 52.957 53.050 -0.598 0.000 0.859 258 N CB 0.428 38.139 38.487 -1.293 0.000 0.982 258 N HN 0.267 nan 8.380 nan 0.000 0.493 259 F N 0.869 120.781 119.950 -0.064 0.000 2.556 259 F HA 0.303 4.831 4.527 0.000 0.000 0.327 259 F C 1.669 177.412 175.800 -0.095 0.000 1.059 259 F CA -1.008 56.982 58.000 -0.016 0.000 0.953 259 F CB 1.579 40.618 39.000 0.065 0.000 1.227 259 F HN -0.227 nan 8.300 nan 0.000 0.478 260 K N 0.123 120.546 120.400 0.038 0.000 2.067 260 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 260 K C -0.143 176.285 176.600 -0.286 0.000 1.048 260 K CA 1.195 57.343 56.287 -0.231 0.000 0.954 260 K CB -0.338 31.893 32.500 -0.448 0.000 0.737 260 K HN 0.462 nan 8.250 nan 0.000 0.444 261 Y N 3.600 123.947 120.300 0.078 0.000 2.724 261 Y HA 0.176 4.727 4.550 0.000 0.000 0.354 261 Y C -0.152 175.789 175.900 0.068 0.000 1.270 261 Y CA -0.737 57.408 58.100 0.075 0.000 1.902 261 Y CB -0.382 38.199 38.460 0.203 0.000 1.981 261 Y HN 0.135 nan 8.280 nan 0.000 0.428 262 S N 0.479 116.093 115.700 -0.142 0.000 2.503 262 S HA 0.851 5.321 4.470 -0.000 0.000 0.301 262 S C -1.049 173.280 174.600 -0.452 0.000 1.087 262 S CA -0.735 57.426 58.200 -0.065 0.000 1.042 262 S CB 1.493 64.708 63.200 0.025 0.000 1.043 262 S HN 0.172 nan 8.310 nan 0.000 0.489 263 F N 0.484 120.482 119.950 0.080 0.000 2.569 263 F HA 0.732 5.259 4.527 0.000 0.000 0.312 263 F C 0.171 176.003 175.800 0.053 0.000 1.109 263 F CA -0.746 57.292 58.000 0.064 0.000 0.919 263 F CB 2.279 41.311 39.000 0.054 0.000 1.211 263 F HN 0.938 nan 8.300 nan 0.000 0.446 264 A N 2.208 125.150 122.820 0.203 0.000 2.317 264 A HA 0.772 5.092 4.320 -0.000 0.000 0.327 264 A C -0.501 177.160 177.584 0.129 0.000 1.178 264 A CA -0.815 51.302 52.037 0.133 0.000 0.817 264 A CB 0.856 19.907 19.000 0.085 0.000 1.189 264 A HN 0.836 nan 8.150 nan 0.000 0.489 265 V N 0.598 120.562 119.914 0.083 0.000 2.963 265 V HA 0.455 4.575 4.120 -0.000 0.000 0.306 265 V C 1.460 177.569 176.094 0.026 0.000 1.077 265 V CA 0.256 62.586 62.300 0.049 0.000 1.124 265 V CB 0.106 31.934 31.823 0.008 0.000 0.987 265 V HN 1.449 nan 8.190 nan 0.000 0.487 266 A N 3.298 126.128 122.820 0.017 0.000 1.958 266 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 266 A C 1.816 179.402 177.584 0.003 0.000 1.178 266 A CA 2.174 54.216 52.037 0.009 0.000 0.642 266 A CB -1.011 17.986 19.000 -0.005 0.000 0.816 266 A HN 1.151 nan 8.150 nan 0.000 0.453 267 N N 0.393 119.077 118.700 -0.027 0.000 2.449 267 N HA 0.225 4.965 4.740 -0.000 0.000 0.191 267 N C 0.552 176.050 175.510 -0.020 0.000 1.161 267 N CA 0.704 53.723 53.050 -0.052 0.000 0.863 267 N CB -0.493 37.876 38.487 -0.198 0.000 0.980 267 N HN 0.446 nan 8.380 nan 0.000 0.458 268 A N 0.969 123.789 122.820 0.001 0.000 2.448 268 A HA 0.297 4.617 4.320 -0.000 0.000 0.239 268 A C 0.546 178.169 177.584 0.065 0.000 1.080 268 A CA -0.132 51.928 52.037 0.038 0.000 0.779 268 A CB -0.098 18.926 19.000 0.040 0.000 1.026 268 A HN 0.321 nan 8.150 nan 0.000 0.499 269 T N 0.977 115.576 114.554 0.075 0.000 2.795 269 T HA 0.061 4.411 4.350 -0.000 0.000 0.314 269 T C 0.799 175.523 174.700 0.040 0.000 1.069 269 T CA 0.250 62.376 62.100 0.044 0.000 1.071 269 T CB 0.264 69.150 68.868 0.030 0.000 0.988 269 T HN 0.645 nan 8.240 nan 0.000 0.543 270 D N 0.817 121.233 120.400 0.027 0.000 2.104 270 D HA -0.119 4.521 4.640 -0.000 0.000 0.194 270 D C 2.250 178.583 176.300 0.055 0.000 0.994 270 D CA 1.366 55.384 54.000 0.030 0.000 0.830 270 D CB -0.373 40.437 40.800 0.017 0.000 0.959 270 D HN 0.481 nan 8.370 nan 0.000 0.452 271 S N 0.232 115.978 115.700 0.078 0.000 2.356 271 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 271 S C 2.104 176.831 174.600 0.212 0.000 1.032 271 S CA 1.628 59.927 58.200 0.166 0.000 1.005 271 S CB -0.225 63.057 63.200 0.137 0.000 0.867 271 S HN 0.252 nan 8.310 nan 0.000 0.449 272 A N 1.155 124.042 122.820 0.112 0.000 1.892 272 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 272 A C 2.137 179.780 177.584 0.098 0.000 1.188 272 A CA 2.127 54.220 52.037 0.093 0.000 0.631 272 A CB -0.755 18.280 19.000 0.059 0.000 0.822 272 A HN 0.621 nan 8.150 nan 0.000 0.447 273 K N 0.165 120.608 120.400 0.073 0.000 2.097 273 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 273 K C 2.366 178.981 176.600 0.026 0.000 1.049 273 K CA 1.654 57.969 56.287 0.047 0.000 0.933 273 K CB -0.136 32.385 32.500 0.035 0.000 0.717 273 K HN 0.695 nan 8.250 nan 0.000 0.442 274 S N -0.131 115.581 115.700 0.020 0.000 2.414 274 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 274 S C 1.687 176.207 174.600 -0.134 0.000 1.022 274 S CA 0.600 58.760 58.200 -0.068 0.000 0.958 274 S CB -0.362 62.772 63.200 -0.110 0.000 0.797 274 S HN 0.310 nan 8.310 nan 0.000 0.493 275 H N 1.837 120.891 119.070 -0.025 0.000 2.502 275 H HA 0.400 4.956 4.556 -0.000 0.000 0.283 275 H C 1.263 176.561 175.328 -0.050 0.000 1.015 275 H CA 0.635 56.660 56.048 -0.038 0.000 1.298 275 H CB -0.232 29.511 29.762 -0.032 0.000 1.411 275 H HN 0.515 nan 8.280 nan 0.000 0.556 276 A N 1.256 124.107 122.820 0.053 0.000 2.351 276 A HA 0.085 4.405 4.320 -0.000 0.000 0.257 276 A C 1.659 179.189 177.584 -0.089 0.000 1.087 276 A CA -0.259 51.768 52.037 -0.018 0.000 0.798 276 A CB 0.851 19.848 19.000 -0.004 0.000 1.033 276 A HN 0.285 nan 8.150 nan 0.000 0.488 277 K N -0.232 120.063 120.400 -0.174 0.000 2.032 277 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 277 K C 0.287 176.775 176.600 -0.186 0.000 1.048 277 K CA 1.788 57.950 56.287 -0.207 0.000 0.927 277 K CB -0.148 32.169 32.500 -0.306 0.000 0.712 277 K HN 0.718 nan 8.250 nan 0.000 0.441 278 C N 0.360 119.511 119.300 -0.247 0.000 2.701 278 C HA 0.471 4.931 4.460 -0.000 0.000 0.336 278 C C -1.101 173.919 174.990 0.050 0.000 1.123 278 C CA -1.101 57.858 59.018 -0.098 0.000 1.326 278 C CB 1.241 28.921 27.740 -0.100 0.000 1.833 278 C HN 0.090 nan 8.230 nan 0.000 0.473 279 V N 7.108 127.073 119.914 0.086 0.000 2.432 279 V HA 0.328 4.448 4.120 -0.000 0.000 0.275 279 V C 0.403 176.589 176.094 0.153 0.000 1.043 279 V CA -0.234 62.132 62.300 0.109 0.000 0.925 279 V CB 1.165 33.024 31.823 0.060 0.000 0.985 279 V HN 0.789 nan 8.190 nan 0.000 0.466 280 L N 7.730 129.058 121.223 0.175 0.000 2.439 280 L HA 0.239 4.579 4.340 -0.000 0.000 0.269 280 L C -0.867 176.031 176.870 0.046 0.000 1.179 280 L CA -1.141 53.795 54.840 0.159 0.000 0.828 280 L CB 0.886 43.037 42.059 0.154 0.000 1.106 280 L HN 0.492 nan 8.230 nan 0.000 0.467 281 P HA -0.029 nan 4.420 nan 0.000 0.242 281 P C -0.099 177.106 177.300 -0.158 0.000 1.197 281 P CA 0.646 63.692 63.100 -0.090 0.000 0.765 281 P CB 0.413 32.038 31.700 -0.125 0.000 0.936 282 V N 0.045 119.846 119.914 -0.190 0.000 2.709 282 V HA 0.464 4.584 4.120 -0.000 0.000 0.308 282 V C 0.025 176.076 176.094 -0.073 0.000 1.062 282 V CA -0.722 61.460 62.300 -0.197 0.000 0.901 282 V CB 2.217 33.797 31.823 -0.405 0.000 1.003 282 V HN 0.140 nan 8.190 nan 0.000 0.425 283 S N 5.156 120.840 115.700 -0.026 0.000 2.624 283 S HA 0.247 4.717 4.470 -0.000 0.000 0.263 283 S C 1.382 176.052 174.600 0.117 0.000 1.287 283 S CA 0.531 58.771 58.200 0.067 0.000 0.990 283 S CB 0.736 64.011 63.200 0.125 0.000 0.950 283 S HN 1.109 nan 8.310 nan 0.000 0.561 284 H N 1.435 120.464 119.070 -0.069 0.000 2.319 284 H HA -0.135 4.421 4.556 0.000 0.000 0.299 284 H C 2.008 177.274 175.328 -0.104 0.000 1.092 284 H CA 2.175 58.171 56.048 -0.086 0.000 1.302 284 H CB -1.103 28.599 29.762 -0.101 0.000 1.373 284 H HN 0.710 nan 8.280 nan 0.000 0.497 285 R N 1.483 121.767 120.500 -0.360 0.000 2.117 285 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 285 R C 1.600 177.792 176.300 -0.180 0.000 1.143 285 R CA 1.939 57.814 56.100 -0.375 0.000 0.968 285 R CB -0.398 29.722 30.300 -0.300 0.000 0.863 285 R HN 0.608 nan 8.270 nan 0.000 0.444 286 E N -1.052 119.087 120.200 -0.101 0.000 2.445 286 E HA 0.179 4.529 4.350 -0.000 0.000 0.189 286 E C 0.184 176.740 176.600 -0.073 0.000 1.069 286 E CA 0.393 56.741 56.400 -0.086 0.000 0.871 286 E CB 0.391 30.040 29.700 -0.085 0.000 0.991 286 E HN 0.574 nan 8.360 nan 0.000 0.481 287 G N 1.096 109.857 108.800 -0.065 0.000 2.248 287 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.252 287 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.252 287 G C 0.925 175.826 174.900 0.002 0.000 1.085 287 G CA 0.122 45.200 45.100 -0.036 0.000 0.845 287 G HN 0.387 nan 8.290 nan 0.000 0.494 288 A N -0.939 121.885 122.820 0.008 0.000 1.927 288 A HA -0.011 4.308 4.320 -0.000 0.000 0.220 288 A C 2.638 180.251 177.584 0.048 0.000 1.185 288 A CA 2.944 55.007 52.037 0.044 0.000 0.639 288 A CB -0.415 18.611 19.000 0.044 0.000 0.820 288 A HN 1.274 nan 8.150 nan 0.000 0.451 289 V N -0.475 119.440 119.914 0.002 0.000 2.307 289 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 289 V C 3.029 179.069 176.094 -0.091 0.000 1.045 289 V CA 1.912 64.184 62.300 -0.046 0.000 1.024 289 V CB -1.366 30.439 31.823 -0.031 0.000 0.651 289 V HN 0.641 nan 8.190 nan 0.000 0.449 290 A N -0.618 122.172 122.820 -0.050 0.000 1.902 290 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 290 A C 2.186 179.714 177.584 -0.093 0.000 1.181 290 A CA 2.085 54.080 52.037 -0.069 0.000 0.623 290 A CB -0.818 18.171 19.000 -0.020 0.000 0.818 290 A HN 0.655 nan 8.150 nan 0.000 0.443 291 Y N 0.054 120.265 120.300 -0.149 0.000 2.128 291 Y HA -0.195 4.355 4.550 -0.000 0.000 0.284 291 Y C 2.003 177.760 175.900 -0.238 0.000 1.154 291 Y CA 2.071 60.076 58.100 -0.158 0.000 1.149 291 Y CB -0.394 37.996 38.460 -0.117 0.000 0.976 291 Y HN 0.241 nan 8.280 nan 0.000 0.505 292 L N -0.066 120.957 121.223 -0.332 0.000 2.056 292 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 292 L C 2.148 178.643 176.870 -0.626 0.000 1.078 292 L CA 1.534 56.045 54.840 -0.550 0.000 0.749 292 L CB -0.703 41.089 42.059 -0.444 0.000 0.901 292 L HN 0.356 nan 8.230 nan 0.000 0.433 293 L N 0.084 120.952 121.223 -0.592 0.000 2.083 293 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 293 L C 2.656 178.721 176.870 -1.341 0.000 1.083 293 L CA 1.857 56.146 54.840 -0.918 0.000 0.752 293 L CB -0.846 40.748 42.059 -0.775 0.000 0.899 293 L HN 0.470 nan 8.230 nan 0.000 0.433 294 K N 0.355 120.264 120.400 -0.818 0.000 2.148 294 K HA -0.171 4.149 4.320 -0.000 0.000 0.204 294 K C 1.786 178.131 176.600 -0.425 0.000 1.050 294 K CA 1.089 57.064 56.287 -0.521 0.000 0.942 294 K CB -0.173 32.204 32.500 -0.206 0.000 0.724 294 K HN 0.250 nan 8.250 nan 0.000 0.446 295 K N 0.972 121.062 120.400 -0.517 0.000 2.288 295 K HA 0.000 4.320 4.320 -0.000 0.000 0.201 295 K C 2.012 178.403 176.600 -0.348 0.000 1.048 295 K CA 0.752 56.792 56.287 -0.413 0.000 0.956 295 K CB 0.119 32.308 32.500 -0.519 0.000 0.746 295 K HN 0.009 nan 8.250 nan 0.000 0.461 296 V N 0.828 120.460 119.914 -0.470 0.000 2.407 296 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 296 V C 1.890 177.913 176.094 -0.120 0.000 1.041 296 V CA 1.425 63.522 62.300 -0.340 0.000 1.040 296 V CB -0.483 31.069 31.823 -0.451 0.000 0.671 296 V HN 0.109 nan 8.190 nan 0.000 0.455 297 F N 2.103 121.951 119.950 -0.170 0.000 2.171 297 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 297 F C 2.161 177.936 175.800 -0.042 0.000 1.090 297 F CA 1.207 59.158 58.000 -0.082 0.000 1.293 297 F CB -1.133 37.806 39.000 -0.102 0.000 1.013 297 F HN 0.483 nan 8.300 nan 0.000 0.486 298 D N -0.370 120.086 120.400 0.094 0.000 2.349 298 D HA -0.079 4.560 4.640 -0.000 0.000 0.224 298 D C 1.820 178.133 176.300 0.022 0.000 1.029 298 D CA 0.488 54.515 54.000 0.044 0.000 0.879 298 D CB -0.839 39.962 40.800 0.001 0.000 0.906 298 D HN 0.262 nan 8.370 nan 0.000 0.528 299 L N -0.494 120.740 121.223 0.017 0.000 2.005 299 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 299 L C 1.598 178.488 176.870 0.032 0.000 1.072 299 L CA 1.033 55.879 54.840 0.010 0.000 0.744 299 L CB -0.453 41.601 42.059 -0.009 0.000 0.895 299 L HN -0.050 nan 8.230 nan 0.000 0.433 300 K N 0.000 120.441 120.400 0.068 0.000 2.780 300 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 300 K CA 0.000 56.319 56.287 0.053 0.000 0.838 300 K CB 0.000 32.541 32.500 0.069 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543