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 1dir_1_D DATA FIRST_RESID 5 DATA SEQUENCE EARRVLVYGG RGALGSRCVQ AFRARNWWVA SIDVVENEEA SASVIVKMTD DATA SEQUENCE SFTEQADQVT AEVGKLLGDQ KVDAILCVAG GWAGGNAKSK SLFKNCDLMW DATA SEQUENCE KQSIWTSTIS SHLATKHLKE GGLLTLAGAK AALDGTPGMI GYGMAKGAVH DATA SEQUENCE QLCQSLAGKN SGMPSGAAAI AVLPVTLDTP MNRKSMPEAD FSSWTPLEFL DATA SEQUENCE VETFHDWITG NKRPNSGSLI QVVTTDGKTE LTPAYF 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.523 176.600 -0.128 0.000 1.382 5 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 5 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 6 A N -0.197 122.470 122.820 -0.255 0.000 2.512 6 A HA 0.312 nan 4.320 nan 0.000 0.294 6 A C -1.452 175.589 177.584 -0.905 0.000 1.054 6 A CA 0.296 52.026 52.037 -0.511 0.000 0.756 6 A CB 1.634 20.285 19.000 -0.582 0.000 1.293 6 A HN -0.366 7.674 8.150 -0.183 0.000 0.395 7 R N -0.237 119.887 120.500 -0.626 0.000 2.507 7 R HA 0.231 nan 4.340 nan 0.000 0.230 7 R C -0.003 176.152 176.300 -0.240 0.000 0.897 7 R CA -0.432 55.308 56.100 -0.600 0.000 1.006 7 R CB 1.674 31.867 30.300 -0.178 0.000 1.341 7 R HN 0.235 8.515 8.270 -0.399 -0.249 0.604 8 R N 0.206 120.621 120.500 -0.142 0.000 2.368 8 R HA 0.582 nan 4.340 nan 0.000 0.302 8 R C -1.392 174.936 176.300 0.047 0.000 1.002 8 R CA 0.039 56.195 56.100 0.093 0.000 0.929 8 R CB 1.857 32.174 30.300 0.029 0.000 1.073 8 R HN -0.039 8.375 8.270 -0.194 -0.261 0.464 9 V N 3.911 123.931 119.914 0.176 0.000 2.777 9 V HA 0.626 nan 4.120 nan 0.000 0.306 9 V C -1.750 174.416 176.094 0.120 0.000 1.112 9 V CA -0.345 62.008 62.300 0.087 0.000 0.917 9 V CB 3.682 35.538 31.823 0.054 0.000 1.018 9 V HN 0.570 8.964 8.190 0.340 0.000 0.426 10 L N 5.029 126.305 121.223 0.088 0.000 2.307 10 L HA 0.773 nan 4.340 nan 0.000 0.282 10 L C -1.297 175.615 176.870 0.071 0.000 1.051 10 L CA -0.858 54.024 54.840 0.070 0.000 0.804 10 L CB 1.326 43.428 42.059 0.071 0.000 1.197 10 L HN -0.110 8.159 8.230 0.064 0.000 0.431 11 V N 2.393 122.340 119.914 0.056 0.000 2.326 11 V HA 0.360 nan 4.120 nan 0.000 0.281 11 V C -1.092 175.062 176.094 0.100 0.000 1.015 11 V CA -1.349 61.005 62.300 0.090 0.000 0.823 11 V CB 0.501 32.382 31.823 0.096 0.000 1.009 11 V HN 0.476 8.675 8.190 0.015 0.000 0.436 12 Y N 8.442 128.767 120.300 0.042 0.000 2.359 12 Y HA 0.094 nan 4.550 nan 0.000 0.330 12 Y C 0.852 176.787 175.900 0.058 0.000 1.143 12 Y CA 0.559 58.691 58.100 0.055 0.000 1.318 12 Y CB 1.359 39.858 38.460 0.065 0.000 1.234 12 Y HN 0.175 8.604 8.280 0.248 0.000 0.522 13 G N 5.816 114.809 108.800 0.321 0.000 2.153 13 G HA2 -0.500 nan 3.960 nan 0.000 0.252 13 G HA3 -0.500 nan 3.960 nan 0.000 0.252 13 G C 0.296 175.266 174.900 0.118 0.000 0.994 13 G CA 0.417 45.642 45.100 0.208 0.000 0.698 13 G HN 0.757 9.204 8.290 0.262 0.000 0.521 14 G N -0.914 107.933 108.800 0.079 0.000 2.653 14 G HA2 -0.249 nan 3.960 nan 0.000 0.212 14 G HA3 -0.249 nan 3.960 nan 0.000 0.212 14 G C -0.363 174.555 174.900 0.029 0.000 1.138 14 G CA 0.382 45.511 45.100 0.049 0.000 0.782 14 G HN -0.361 7.926 8.290 0.066 0.042 0.535 15 R N -1.083 119.435 120.500 0.030 0.000 2.397 15 R HA 0.231 nan 4.340 nan 0.000 0.241 15 R C 0.093 176.408 176.300 0.025 0.000 0.914 15 R CA -0.931 55.180 56.100 0.018 0.000 1.071 15 R CB 1.163 31.471 30.300 0.013 0.000 1.116 15 R HN -0.468 8.040 8.270 0.043 -0.213 0.524 16 G N -1.236 107.589 108.800 0.041 0.000 2.511 16 G HA2 0.188 nan 3.960 nan 0.000 0.316 16 G HA3 0.188 nan 3.960 nan 0.000 0.316 16 G C -0.615 174.305 174.900 0.033 0.000 1.210 16 G CA -1.222 43.902 45.100 0.039 0.000 0.969 16 G HN -0.257 8.013 8.290 0.054 0.053 0.492 17 A N 2.450 125.283 122.820 0.022 0.000 1.877 17 A HA -0.341 nan 4.320 nan 0.000 0.218 17 A C 1.924 179.522 177.584 0.023 0.000 1.301 17 A CA 3.026 55.069 52.037 0.011 0.000 0.699 17 A CB -0.597 18.401 19.000 -0.004 0.000 0.844 17 A HN 0.397 8.558 8.150 0.019 0.000 0.464 18 L N -1.534 119.715 121.223 0.045 0.000 2.191 18 L HA -0.256 nan 4.340 nan 0.000 0.212 18 L C 1.945 178.873 176.870 0.097 0.000 1.103 18 L CA 2.211 57.095 54.840 0.073 0.000 0.769 18 L CB -0.594 41.537 42.059 0.120 0.000 0.908 18 L HN 0.005 8.263 8.230 0.045 0.000 0.438 19 G N -2.255 106.600 108.800 0.092 0.000 2.446 19 G HA2 -0.451 nan 3.960 nan 0.000 0.217 19 G HA3 -0.451 nan 3.960 nan 0.000 0.217 19 G C 1.274 176.209 174.900 0.058 0.000 1.168 19 G CA 2.140 47.296 45.100 0.092 0.000 0.771 19 G HN 0.184 8.499 8.290 0.086 0.027 0.551 20 S N 3.292 119.009 115.700 0.029 0.000 2.348 20 S HA -0.387 nan 4.470 nan 0.000 0.221 20 S C 2.258 176.842 174.600 -0.026 0.000 1.033 20 S CA 3.880 62.080 58.200 -0.001 0.000 1.010 20 S CB -0.175 63.019 63.200 -0.009 0.000 0.891 20 S HN 0.099 8.428 8.310 0.032 0.000 0.442 21 R N 0.223 120.703 120.500 -0.033 0.000 2.105 21 R HA -0.243 nan 4.340 nan 0.000 0.239 21 R C 2.367 178.582 176.300 -0.140 0.000 1.135 21 R CA 2.607 58.657 56.100 -0.083 0.000 0.967 21 R CB -0.940 29.317 30.300 -0.071 0.000 0.861 21 R HN -0.719 7.543 8.270 -0.013 0.000 0.442 22 C N -0.628 118.638 119.300 -0.057 0.000 2.440 22 C HA -0.156 nan 4.460 nan 0.000 0.278 22 C C 2.176 177.125 174.990 -0.069 0.000 1.295 22 C CA 4.352 63.313 59.018 -0.095 0.000 1.738 22 C CB -1.726 26.174 27.740 0.268 0.000 1.987 22 C HN -0.083 8.164 8.230 0.028 0.000 0.492 23 V N 0.863 120.788 119.914 0.019 0.000 2.233 23 V HA -0.568 nan 4.120 nan 0.000 0.247 23 V C 2.096 178.156 176.094 -0.055 0.000 1.050 23 V CA 4.932 67.243 62.300 0.020 0.000 1.010 23 V CB -0.805 31.015 31.823 -0.005 0.000 0.637 23 V HN -0.222 7.985 8.190 0.027 0.000 0.444 24 Q N -1.414 118.327 119.800 -0.099 0.000 2.045 24 Q HA -0.494 nan 4.340 nan 0.000 0.206 24 Q C 2.306 178.197 176.000 -0.183 0.000 0.991 24 Q CA 3.476 59.208 55.803 -0.119 0.000 0.851 24 Q CB -0.306 28.363 28.738 -0.114 0.000 0.911 24 Q HN 0.077 8.296 8.270 -0.085 0.000 0.418 25 A N -0.648 121.987 122.820 -0.309 0.000 1.873 25 A HA -0.196 nan 4.320 nan 0.000 0.215 25 A C 2.222 179.533 177.584 -0.455 0.000 1.186 25 A CA 2.934 54.708 52.037 -0.437 0.000 0.616 25 A CB -0.579 18.045 19.000 -0.627 0.000 0.823 25 A HN -0.094 7.863 8.150 -0.321 0.000 0.442 26 F N -2.993 116.852 119.950 -0.175 0.000 2.451 26 F HA -0.167 nan 4.527 nan 0.000 0.299 26 F C 1.991 177.696 175.800 -0.159 0.000 1.101 26 F CA 1.535 59.368 58.000 -0.279 0.000 1.436 26 F CB -0.891 38.149 39.000 0.067 0.000 1.074 26 F HN -0.076 7.857 8.300 -0.612 0.000 0.553 27 R N -0.729 119.790 120.500 0.031 0.000 2.075 27 R HA -0.204 nan 4.340 nan 0.000 0.226 27 R C 2.623 178.899 176.300 -0.041 0.000 1.114 27 R CA 1.763 57.872 56.100 0.015 0.000 0.972 27 R CB -0.924 29.368 30.300 -0.014 0.000 0.869 27 R HN 0.199 8.441 8.270 -0.003 0.026 0.437 28 A N 0.169 122.929 122.820 -0.101 0.000 2.024 28 A HA -0.171 nan 4.320 nan 0.000 0.220 28 A C 1.536 179.053 177.584 -0.111 0.000 1.164 28 A CA 2.512 54.485 52.037 -0.106 0.000 0.643 28 A CB -0.752 18.162 19.000 -0.142 0.000 0.806 28 A HN 0.083 8.070 8.150 -0.130 0.085 0.451 29 R N -5.177 115.223 120.500 -0.167 0.000 2.310 29 R HA -0.029 nan 4.340 nan 0.000 0.202 29 R C -0.084 176.195 176.300 -0.035 0.000 0.933 29 R CA -0.048 55.936 56.100 -0.194 0.000 1.054 29 R CB 0.026 30.010 30.300 -0.527 0.000 0.985 29 R HN -0.677 7.366 8.270 -0.201 0.106 0.489 30 N N -4.501 114.221 118.700 0.036 0.000 2.741 30 N HA -0.347 nan 4.740 nan 0.000 0.251 30 N C -0.524 175.181 175.510 0.325 0.000 1.112 30 N CA 0.953 54.092 53.050 0.148 0.000 0.750 30 N CB -0.902 37.673 38.487 0.147 0.000 1.119 30 N HN 0.074 8.259 8.380 -0.004 0.192 0.561 31 W N -2.760 118.623 121.300 0.139 0.000 2.158 31 W HA -0.123 nan 4.660 nan 0.000 0.339 31 W C 0.117 176.738 176.519 0.170 0.000 1.294 31 W CA -1.416 56.021 57.345 0.154 0.000 1.231 31 W CB 0.197 29.747 29.460 0.152 0.000 1.143 31 W HN -0.116 8.162 8.180 0.236 0.044 0.571 32 W N 2.587 124.014 121.300 0.212 0.000 2.388 32 W HA 0.038 nan 4.660 nan 0.000 0.308 32 W C -1.930 174.668 176.519 0.131 0.000 1.263 32 W CA 0.348 57.767 57.345 0.123 0.000 1.286 32 W CB 0.583 30.074 29.460 0.052 0.000 1.294 32 W HN 0.647 9.103 8.180 0.460 0.000 0.493 33 V N 9.299 129.056 119.914 -0.262 0.000 2.409 33 V HA 0.575 nan 4.120 nan 0.000 0.291 33 V C -1.912 173.826 176.094 -0.593 0.000 1.020 33 V CA -1.957 60.208 62.300 -0.225 0.000 0.848 33 V CB 1.855 33.673 31.823 -0.008 0.000 0.990 33 V HN 0.128 8.102 8.190 -0.360 0.000 0.430 34 A N 7.403 129.933 122.820 -0.483 0.000 2.290 34 A HA 0.708 nan 4.320 nan 0.000 0.310 34 A C -2.243 175.237 177.584 -0.173 0.000 1.202 34 A CA -2.121 49.672 52.037 -0.406 0.000 0.837 34 A CB 2.071 20.953 19.000 -0.197 0.000 1.139 34 A HN 1.044 9.061 8.150 -0.222 0.000 0.509 35 S N 2.407 118.020 115.700 -0.145 0.000 2.438 35 S HA 0.642 nan 4.470 nan 0.000 0.316 35 S C -1.156 173.377 174.600 -0.111 0.000 1.084 35 S CA -2.376 55.769 58.200 -0.092 0.000 1.107 35 S CB 0.848 64.006 63.200 -0.070 0.000 0.981 35 S HN 0.619 8.829 8.310 -0.167 0.000 0.466 36 I N 9.240 129.710 120.570 -0.166 0.000 2.331 36 I HA 0.481 nan 4.170 nan 0.000 0.292 36 I C -1.990 174.017 176.117 -0.182 0.000 0.998 36 I CA 0.272 61.405 61.300 -0.278 0.000 1.267 36 I CB 1.062 38.654 38.000 -0.680 0.000 1.386 36 I HN 0.583 8.706 8.210 -0.145 0.000 0.476 37 D N 6.489 126.835 120.400 -0.089 0.000 2.804 37 D HA 0.060 nan 4.640 nan 0.000 0.309 37 D C -0.903 175.408 176.300 0.019 0.000 1.311 37 D CA 0.253 54.257 54.000 0.006 0.000 0.765 37 D CB 4.226 45.038 40.800 0.020 0.000 1.293 37 D HN -0.292 8.023 8.370 -0.092 0.000 0.434 38 V N -4.871 115.068 119.914 0.043 0.000 3.577 38 V HA 0.146 nan 4.120 nan 0.000 0.294 38 V C -1.328 174.782 176.094 0.027 0.000 1.317 38 V CA 0.353 62.678 62.300 0.043 0.000 1.169 38 V CB -0.937 30.920 31.823 0.057 0.000 1.011 38 V HN 0.327 8.548 8.190 0.053 0.000 0.426 39 V N -6.750 113.174 119.914 0.017 0.000 3.178 39 V HA 0.369 nan 4.120 nan 0.000 0.302 39 V C -1.866 174.226 176.094 -0.003 0.000 1.262 39 V CA -3.231 59.074 62.300 0.008 0.000 1.030 39 V CB 2.697 34.526 31.823 0.009 0.000 1.074 39 V HN -0.911 7.175 8.190 0.015 0.114 0.438 40 E N 1.906 122.102 120.200 -0.008 0.000 2.343 40 E HA -0.023 nan 4.350 nan 0.000 0.269 40 E C -1.388 175.199 176.600 -0.021 0.000 1.047 40 E CA -0.651 55.738 56.400 -0.018 0.000 0.874 40 E CB 1.657 31.346 29.700 -0.017 0.000 1.033 40 E HN 0.028 8.385 8.360 -0.004 0.000 0.409 41 N N 4.636 123.317 118.700 -0.032 0.000 2.485 41 N HA 0.062 nan 4.740 nan 0.000 0.243 41 N C 0.637 176.122 175.510 -0.041 0.000 0.987 41 N CA -1.170 51.861 53.050 -0.032 0.000 0.940 41 N CB 0.440 38.907 38.487 -0.033 0.000 1.122 41 N HN 0.055 8.411 8.380 -0.040 0.000 0.509 42 E N 6.304 126.485 120.200 -0.033 0.000 2.338 42 E HA -0.263 nan 4.350 nan 0.000 0.197 42 E C 0.598 177.172 176.600 -0.043 0.000 1.007 42 E CA 1.910 58.289 56.400 -0.035 0.000 0.849 42 E CB -0.373 29.312 29.700 -0.025 0.000 0.774 42 E HN 0.697 9.041 8.360 -0.026 0.000 0.506 43 E N -2.985 117.187 120.200 -0.045 0.000 2.511 43 E HA -0.040 nan 4.350 nan 0.000 0.196 43 E C -1.253 175.305 176.600 -0.070 0.000 1.066 43 E CA 0.818 57.187 56.400 -0.051 0.000 0.871 43 E CB 0.676 30.348 29.700 -0.046 0.000 0.863 43 E HN -0.439 8.128 8.360 -0.041 -0.232 0.520 44 A N -1.785 120.978 122.820 -0.094 0.000 2.311 44 A HA 0.444 nan 4.320 nan 0.000 0.334 44 A C 0.134 177.584 177.584 -0.223 0.000 1.139 44 A CA -1.607 50.339 52.037 -0.153 0.000 0.830 44 A CB 1.243 20.146 19.000 -0.162 0.000 1.234 44 A HN -0.683 7.342 8.150 -0.085 0.075 0.483 45 S N -0.904 114.566 115.700 -0.384 0.000 2.571 45 S HA -0.290 nan 4.470 nan 0.000 0.245 45 S C -1.268 173.103 174.600 -0.383 0.000 0.976 45 S CA 2.048 59.960 58.200 -0.479 0.000 0.954 45 S CB 0.070 62.652 63.200 -1.031 0.000 0.756 45 S HN 0.206 8.258 8.310 -0.429 0.000 0.535 46 A N -1.523 121.104 122.820 -0.323 0.000 2.538 46 A HA 0.028 nan 4.320 nan 0.000 0.306 46 A C -2.733 174.763 177.584 -0.146 0.000 0.999 46 A CA 0.078 52.022 52.037 -0.156 0.000 0.829 46 A CB 1.758 20.727 19.000 -0.052 0.000 1.143 46 A HN -0.960 6.894 8.150 -0.312 0.109 0.378 47 S N 2.248 117.903 115.700 -0.076 0.000 2.552 47 S HA 0.633 nan 4.470 nan 0.000 0.314 47 S C -1.093 173.481 174.600 -0.044 0.000 1.099 47 S CA -1.390 56.769 58.200 -0.067 0.000 1.070 47 S CB 1.857 65.022 63.200 -0.057 0.000 0.998 47 S HN 0.023 8.304 8.310 -0.049 0.000 0.474 48 V N 6.848 126.727 119.914 -0.057 0.000 2.432 48 V HA 0.169 nan 4.120 nan 0.000 0.275 48 V C -1.322 174.745 176.094 -0.045 0.000 1.043 48 V CA -0.523 61.748 62.300 -0.049 0.000 0.925 48 V CB 1.621 33.398 31.823 -0.077 0.000 0.985 48 V HN 0.337 8.479 8.190 -0.080 0.000 0.466 49 I N 6.765 127.323 120.570 -0.021 0.000 2.328 49 I HA 0.206 nan 4.170 nan 0.000 0.287 49 I C -0.743 175.382 176.117 0.013 0.000 1.012 49 I CA -1.067 60.229 61.300 -0.006 0.000 1.195 49 I CB 0.801 38.802 38.000 0.002 0.000 1.350 49 I HN 0.079 8.282 8.210 -0.012 0.000 0.464 50 V N 8.729 128.658 119.914 0.025 0.000 2.540 50 V HA -0.160 nan 4.120 nan 0.000 0.297 50 V C -0.441 175.703 176.094 0.083 0.000 1.024 50 V CA 0.572 62.913 62.300 0.069 0.000 1.105 50 V CB -0.386 31.508 31.823 0.117 0.000 0.938 50 V HN 0.491 8.572 8.190 0.011 0.116 0.482 51 K N 6.068 126.520 120.400 0.087 0.000 2.412 51 K HA -0.089 nan 4.320 nan 0.000 0.284 51 K C -0.286 176.387 176.600 0.122 0.000 1.046 51 K CA -0.005 56.334 56.287 0.086 0.000 0.999 51 K CB 0.357 32.899 32.500 0.071 0.000 0.941 51 K HN 0.072 8.367 8.250 0.076 0.000 0.474 52 M N 4.055 123.716 119.600 0.103 0.000 2.341 52 M HA 0.036 nan 4.480 nan 0.000 0.336 52 M C -0.334 176.044 176.300 0.129 0.000 1.489 52 M CA -0.782 54.588 55.300 0.116 0.000 1.278 52 M CB -2.607 30.039 32.600 0.078 0.000 1.657 52 M HN 0.339 8.676 8.290 0.080 0.000 0.455 53 T N 4.613 119.285 114.554 0.197 0.000 2.896 53 T HA 0.271 nan 4.350 nan 0.000 0.297 53 T C -0.702 174.197 174.700 0.332 0.000 1.108 53 T CA -1.278 60.947 62.100 0.210 0.000 1.004 53 T CB 2.511 71.484 68.868 0.175 0.000 1.159 53 T HN -0.311 8.080 8.240 0.253 0.000 0.499 54 D N 0.873 121.437 120.400 0.274 0.000 2.183 54 D HA 0.024 nan 4.640 nan 0.000 0.205 54 D C -0.046 176.492 176.300 0.395 0.000 0.962 54 D CA 1.440 55.654 54.000 0.356 0.000 0.849 54 D CB 0.346 41.274 40.800 0.214 0.000 0.978 54 D HN 0.172 8.655 8.370 0.187 0.000 0.488 55 S N 1.192 117.005 115.700 0.189 0.000 2.481 55 S HA -0.116 nan 4.470 nan 0.000 0.282 55 S C 1.097 175.581 174.600 -0.194 0.000 1.243 55 S CA 0.081 58.307 58.200 0.044 0.000 1.078 55 S CB 0.228 63.426 63.200 -0.004 0.000 0.916 55 S HN -0.724 7.676 8.310 0.151 0.000 0.495 56 F N 9.136 128.711 119.950 -0.625 0.000 2.126 56 F HA -0.301 nan 4.527 nan 0.000 0.299 56 F C 0.760 176.207 175.800 -0.588 0.000 1.096 56 F CA 2.891 60.184 58.000 -1.179 0.000 1.255 56 F CB -0.049 38.299 39.000 -1.087 0.000 0.997 56 F HN 0.534 8.750 8.300 -0.142 0.000 0.479 57 T N -2.442 111.797 114.554 -0.524 0.000 2.777 57 T HA -0.395 nan 4.350 nan 0.000 0.266 57 T C 1.946 176.436 174.700 -0.351 0.000 1.040 57 T CA 3.300 65.106 62.100 -0.490 0.000 1.141 57 T CB -0.890 67.832 68.868 -0.243 0.000 0.868 57 T HN -0.045 8.034 8.240 -0.268 0.000 0.444 58 E N 2.525 122.592 120.200 -0.221 0.000 2.033 58 E HA -0.509 nan 4.350 nan 0.000 0.199 58 E C 1.584 178.113 176.600 -0.117 0.000 1.011 58 E CA 3.338 59.663 56.400 -0.124 0.000 0.815 58 E CB -0.316 29.353 29.700 -0.051 0.000 0.755 58 E HN -0.484 7.767 8.360 -0.182 0.000 0.451 59 Q N -1.064 118.663 119.800 -0.121 0.000 2.167 59 Q HA -0.254 nan 4.340 nan 0.000 0.202 59 Q C 2.290 178.229 176.000 -0.101 0.000 0.970 59 Q CA 2.965 58.750 55.803 -0.029 0.000 0.855 59 Q CB 0.009 28.834 28.738 0.145 0.000 0.911 59 Q HN -0.415 7.763 8.270 -0.154 0.000 0.438 60 A N -1.098 121.506 122.820 -0.360 0.000 1.970 60 A HA -0.188 nan 4.320 nan 0.000 0.216 60 A C 2.177 179.641 177.584 -0.199 0.000 1.170 60 A CA 2.999 54.805 52.037 -0.386 0.000 0.645 60 A CB -0.676 17.733 19.000 -0.986 0.000 0.816 60 A HN 0.122 7.852 8.150 -0.537 0.098 0.447 61 D N -0.819 119.464 120.400 -0.196 0.000 2.137 61 D HA -0.147 nan 4.640 nan 0.000 0.202 61 D C 2.106 178.378 176.300 -0.046 0.000 0.970 61 D CA 3.157 57.097 54.000 -0.100 0.000 0.837 61 D CB -0.223 40.514 40.800 -0.105 0.000 0.981 61 D HN 0.043 8.256 8.370 -0.262 0.000 0.475 62 Q N 0.766 120.541 119.800 -0.042 0.000 2.002 62 Q HA -0.313 nan 4.340 nan 0.000 0.204 62 Q C 2.211 178.218 176.000 0.011 0.000 0.988 62 Q CA 3.482 59.280 55.803 -0.008 0.000 0.843 62 Q CB 0.207 28.947 28.738 0.003 0.000 0.908 62 Q HN -0.194 8.038 8.270 -0.064 0.000 0.420 63 V N -1.185 118.747 119.914 0.030 0.000 2.392 63 V HA -0.429 nan 4.120 nan 0.000 0.249 63 V C 2.213 178.340 176.094 0.056 0.000 1.059 63 V CA 4.353 66.683 62.300 0.049 0.000 1.051 63 V CB -0.751 31.138 31.823 0.110 0.000 0.658 63 V HN 0.200 8.408 8.190 0.030 0.000 0.455 64 T N 0.884 115.476 114.554 0.063 0.000 2.788 64 T HA -0.289 nan 4.350 nan 0.000 0.268 64 T C 1.466 176.199 174.700 0.056 0.000 1.044 64 T CA 4.789 66.933 62.100 0.074 0.000 1.139 64 T CB -0.536 68.383 68.868 0.086 0.000 0.867 64 T HN -0.315 7.954 8.240 0.047 0.000 0.454 65 A N 0.733 123.572 122.820 0.033 0.000 1.935 65 A HA -0.158 nan 4.320 nan 0.000 0.214 65 A C 1.792 179.390 177.584 0.023 0.000 1.178 65 A CA 2.835 54.888 52.037 0.027 0.000 0.640 65 A CB -0.730 18.278 19.000 0.013 0.000 0.825 65 A HN -0.205 7.959 8.150 0.022 0.000 0.447 66 E N -0.510 119.700 120.200 0.017 0.000 2.007 66 E HA -0.401 nan 4.350 nan 0.000 0.194 66 E C 2.240 178.845 176.600 0.007 0.000 0.999 66 E CA 3.681 60.087 56.400 0.010 0.000 0.811 66 E CB -0.132 29.570 29.700 0.005 0.000 0.762 66 E HN -0.413 7.957 8.360 0.016 0.000 0.450 67 V N -1.556 118.360 119.914 0.003 0.000 2.546 67 V HA -0.361 nan 4.120 nan 0.000 0.254 67 V C 2.392 178.443 176.094 -0.071 0.000 1.076 67 V CA 3.767 66.049 62.300 -0.030 0.000 1.087 67 V CB -1.269 30.542 31.823 -0.020 0.000 0.674 67 V HN -0.330 7.865 8.190 0.009 0.000 0.470 68 G N -1.499 107.323 108.800 0.038 0.000 2.414 68 G HA2 -0.304 nan 3.960 nan 0.000 0.215 68 G HA3 -0.304 nan 3.960 nan 0.000 0.215 68 G C 1.003 175.923 174.900 0.033 0.000 1.188 68 G CA 1.966 47.127 45.100 0.102 0.000 0.783 68 G HN -0.247 8.034 8.290 0.054 0.041 0.537 69 K N 2.172 122.581 120.400 0.016 0.000 2.032 69 K HA -0.252 nan 4.320 nan 0.000 0.209 69 K C 2.787 179.381 176.600 -0.009 0.000 1.048 69 K CA 2.011 58.301 56.287 0.005 0.000 0.927 69 K CB -0.673 31.831 32.500 0.008 0.000 0.712 69 K HN -0.086 8.071 8.250 0.021 0.104 0.441 70 L N -1.543 119.675 121.223 -0.008 0.000 2.127 70 L HA -0.244 nan 4.340 nan 0.000 0.211 70 L C 1.405 178.239 176.870 -0.060 0.000 1.089 70 L CA 2.753 57.595 54.840 0.004 0.000 0.757 70 L CB 0.213 42.305 42.059 0.055 0.000 0.899 70 L HN -0.348 7.880 8.230 -0.003 0.000 0.434 71 L N -5.110 116.040 121.223 -0.121 0.000 2.408 71 L HA 0.038 nan 4.340 nan 0.000 0.215 71 L C 1.207 177.997 176.870 -0.134 0.000 1.081 71 L CA -0.087 54.633 54.840 -0.199 0.000 0.840 71 L CB 0.582 42.447 42.059 -0.324 0.000 1.002 71 L HN -0.637 7.502 8.230 -0.115 0.022 0.468 72 G N 0.528 109.290 108.800 -0.063 0.000 2.685 72 G HA2 -0.586 nan 3.960 nan 0.000 0.329 72 G HA3 -0.586 nan 3.960 nan 0.000 0.329 72 G C -1.420 173.474 174.900 -0.010 0.000 1.271 72 G CA 1.626 46.711 45.100 -0.026 0.000 1.003 72 G HN -0.316 7.943 8.290 -0.052 0.000 0.549 73 D N 1.731 122.111 120.400 -0.033 0.000 2.378 73 D HA -0.209 nan 4.640 nan 0.000 0.227 73 D C -0.066 176.207 176.300 -0.046 0.000 1.012 73 D CA 0.906 54.887 54.000 -0.031 0.000 0.905 73 D CB -0.534 40.242 40.800 -0.040 0.000 0.895 73 D HN 0.212 8.555 8.370 -0.044 0.000 0.532 74 Q N 0.284 120.036 119.800 -0.080 0.000 2.314 74 Q HA -0.007 nan 4.340 nan 0.000 0.257 74 Q C -0.512 175.445 176.000 -0.073 0.000 0.975 74 Q CA -0.295 55.438 55.803 -0.118 0.000 0.933 74 Q CB 0.661 29.262 28.738 -0.228 0.000 1.195 74 Q HN -0.281 7.720 8.270 -0.089 0.216 0.426 75 K N 3.641 124.012 120.400 -0.049 0.000 2.322 75 K HA 0.173 nan 4.320 nan 0.000 0.283 75 K C 0.179 176.750 176.600 -0.049 0.000 1.042 75 K CA -0.732 55.547 56.287 -0.013 0.000 0.958 75 K CB 0.081 32.568 32.500 -0.021 0.000 0.984 75 K HN 0.216 8.430 8.250 -0.061 0.000 0.473 76 V N -0.659 119.241 119.914 -0.022 0.000 3.336 76 V HA 0.343 nan 4.120 nan 0.000 0.304 76 V C 0.077 176.136 176.094 -0.058 0.000 1.073 76 V CA -1.675 60.604 62.300 -0.035 0.000 1.074 76 V CB 1.151 32.979 31.823 0.008 0.000 1.161 76 V HN 0.118 8.227 8.190 0.032 0.100 0.460 77 D N 0.459 120.800 120.400 -0.099 0.000 2.388 77 D HA 0.254 nan 4.640 nan 0.000 0.208 77 D C -1.046 175.176 176.300 -0.131 0.000 1.035 77 D CA 2.448 56.359 54.000 -0.148 0.000 0.875 77 D CB 2.128 42.765 40.800 -0.272 0.000 0.984 77 D HN 0.536 8.734 8.370 -0.092 0.116 0.508 78 A N -2.951 119.805 122.820 -0.106 0.000 2.512 78 A HA 0.434 nan 4.320 nan 0.000 0.294 78 A C -2.447 175.114 177.584 -0.038 0.000 1.054 78 A CA 0.191 52.181 52.037 -0.080 0.000 0.756 78 A CB 2.376 21.302 19.000 -0.123 0.000 1.293 78 A HN -0.781 7.313 8.150 -0.094 0.000 0.395 79 I N 3.195 123.761 120.570 -0.006 0.000 2.297 79 I HA 0.379 nan 4.170 nan 0.000 0.291 79 I C -1.167 174.947 176.117 -0.005 0.000 1.033 79 I CA -0.700 60.620 61.300 0.033 0.000 1.253 79 I CB 0.863 38.912 38.000 0.082 0.000 1.396 79 I HN 0.385 8.591 8.210 -0.007 0.000 0.476 80 L N 7.127 128.331 121.223 -0.031 0.000 2.288 80 L HA 0.325 nan 4.340 nan 0.000 0.283 80 L C -0.996 175.868 176.870 -0.010 0.000 1.072 80 L CA -1.337 53.416 54.840 -0.143 0.000 0.862 80 L CB -0.938 40.946 42.059 -0.292 0.000 1.245 80 L HN 0.369 8.603 8.230 0.007 0.000 0.432 81 C N 8.180 127.492 119.300 0.019 0.000 2.459 81 C HA 0.124 nan 4.460 nan 0.000 0.358 81 C C -0.107 174.921 174.990 0.064 0.000 1.162 81 C CA 0.023 59.079 59.018 0.063 0.000 1.559 81 C CB -1.589 26.137 27.740 -0.023 0.000 2.132 81 C HN 0.676 8.901 8.230 -0.008 0.000 0.536 82 V N 2.230 122.210 119.914 0.110 0.000 3.121 82 V HA 0.444 nan 4.120 nan 0.000 0.344 82 V C -1.003 175.170 176.094 0.132 0.000 1.390 82 V CA -2.645 59.731 62.300 0.127 0.000 1.177 82 V CB -1.216 30.700 31.823 0.154 0.000 1.163 82 V HN -0.326 7.952 8.190 0.148 0.000 0.484 83 A N 0.259 123.157 122.820 0.130 0.000 2.332 83 A HA 0.290 nan 4.320 nan 0.000 0.258 83 A C -0.920 176.725 177.584 0.100 0.000 1.087 83 A CA 0.352 52.470 52.037 0.134 0.000 0.802 83 A CB 1.220 20.327 19.000 0.178 0.000 1.042 83 A HN -0.582 7.559 8.150 0.110 0.075 0.489 84 G N -1.145 107.716 108.800 0.102 0.000 2.398 84 G HA2 -0.003 nan 3.960 nan 0.000 0.251 84 G HA3 -0.003 nan 3.960 nan 0.000 0.251 84 G C -2.076 172.887 174.900 0.106 0.000 1.277 84 G CA -0.053 45.109 45.100 0.103 0.000 0.927 84 G HN -0.119 8.235 8.290 0.105 0.000 0.477 85 G N -1.715 107.175 108.800 0.150 0.000 2.367 85 G HA2 -0.057 nan 3.960 nan 0.000 0.272 85 G HA3 -0.057 nan 3.960 nan 0.000 0.272 85 G C -3.163 171.872 174.900 0.226 0.000 1.271 85 G CA 0.453 45.639 45.100 0.144 0.000 0.893 85 G HN 0.039 8.451 8.290 0.203 0.000 0.485 86 W N -0.211 121.056 121.300 -0.055 0.000 3.800 86 W HA 0.234 nan 4.660 nan 0.000 0.299 86 W C -2.556 173.871 176.519 -0.154 0.000 1.231 86 W CA -0.178 57.043 57.345 -0.206 0.000 1.232 86 W CB 2.571 31.816 29.460 -0.358 0.000 1.291 86 W HN -0.136 8.127 8.180 0.139 0.000 0.514 87 A N 6.127 128.257 122.820 -1.150 0.000 2.572 87 A HA 0.428 nan 4.320 nan 0.000 0.295 87 A C -2.642 173.971 177.584 -1.617 0.000 1.072 87 A CA -0.477 50.860 52.037 -1.166 0.000 0.691 87 A CB 2.734 21.421 19.000 -0.522 0.000 1.291 87 A HN 0.236 7.693 8.150 -1.156 0.000 0.404 88 G N -2.806 105.247 108.800 -1.244 0.000 2.642 88 G HA2 0.631 nan 3.960 nan 0.000 0.291 88 G HA3 0.631 nan 3.960 nan 0.000 0.291 88 G C -0.912 173.790 174.900 -0.330 0.000 1.345 88 G CA -1.654 43.025 45.100 -0.702 0.000 1.043 88 G HN 0.042 7.830 8.290 -0.836 0.000 0.528 89 G N -2.659 106.044 108.800 -0.161 0.000 3.226 89 G HA2 -0.177 nan 3.960 nan 0.000 0.685 89 G HA3 -0.177 nan 3.960 nan 0.000 0.685 89 G C -2.660 172.176 174.900 -0.106 0.000 1.207 89 G CA -0.821 44.201 45.100 -0.130 0.000 0.877 89 G HN -0.433 7.802 8.290 -0.091 0.000 0.585 90 N N -0.123 118.534 118.700 -0.072 0.000 2.447 90 N HA 0.415 nan 4.740 nan 0.000 0.271 90 N C 0.713 176.173 175.510 -0.084 0.000 1.226 90 N CA -1.685 51.332 53.050 -0.056 0.000 0.980 90 N CB 1.326 39.796 38.487 -0.027 0.000 1.206 90 N HN 0.016 8.361 8.380 -0.059 0.000 0.558 91 A N -0.933 121.848 122.820 -0.066 0.000 2.084 91 A HA -0.290 nan 4.320 nan 0.000 0.221 91 A C 0.845 178.361 177.584 -0.112 0.000 1.161 91 A CA 2.771 54.757 52.037 -0.085 0.000 0.653 91 A CB -0.773 18.204 19.000 -0.039 0.000 0.802 91 A HN 0.719 8.845 8.150 -0.039 0.000 0.457 92 K N -2.905 117.441 120.400 -0.090 0.000 2.361 92 K HA -0.094 nan 4.320 nan 0.000 0.196 92 K C 0.904 177.435 176.600 -0.116 0.000 1.039 92 K CA -0.255 55.979 56.287 -0.088 0.000 1.001 92 K CB 0.248 32.716 32.500 -0.052 0.000 0.795 92 K HN -0.619 7.553 8.250 -0.069 0.037 0.495 93 S N 0.542 116.162 115.700 -0.132 0.000 2.555 93 S HA -0.184 nan 4.470 nan 0.000 0.264 93 S C 0.311 174.807 174.600 -0.174 0.000 1.378 93 S CA 1.594 59.710 58.200 -0.140 0.000 0.996 93 S CB 0.645 63.754 63.200 -0.151 0.000 0.869 93 S HN -0.530 7.657 8.310 -0.126 0.047 0.546 94 K N 0.644 120.965 120.400 -0.132 0.000 2.121 94 K HA 0.046 nan 4.320 nan 0.000 0.203 94 K C 1.880 178.404 176.600 -0.125 0.000 1.041 94 K CA 1.783 58.005 56.287 -0.109 0.000 0.969 94 K CB 0.236 32.698 32.500 -0.063 0.000 0.799 94 K HN 0.349 8.534 8.250 -0.109 0.000 0.456 95 S N 0.941 116.568 115.700 -0.122 0.000 2.603 95 S HA -0.183 nan 4.470 nan 0.000 0.229 95 S C 1.126 175.614 174.600 -0.187 0.000 0.972 95 S CA 1.326 59.451 58.200 -0.126 0.000 0.935 95 S CB -0.323 62.807 63.200 -0.115 0.000 0.769 95 S HN -0.418 7.827 8.310 -0.110 0.000 0.536 96 L N 3.041 124.095 121.223 -0.282 0.000 2.013 96 L HA -0.325 nan 4.340 nan 0.000 0.212 96 L C 1.096 177.783 176.870 -0.306 0.000 1.073 96 L CA 3.177 57.800 54.840 -0.361 0.000 0.753 96 L CB -0.241 41.500 42.059 -0.530 0.000 0.890 96 L HN -0.393 7.564 8.230 -0.295 0.096 0.432 97 F N -3.171 116.694 119.950 -0.141 0.000 2.146 97 F HA -0.339 nan 4.527 nan 0.000 0.298 97 F C 1.855 177.528 175.800 -0.211 0.000 1.096 97 F CA 3.229 61.132 58.000 -0.162 0.000 1.275 97 F CB -1.317 37.635 39.000 -0.080 0.000 1.008 97 F HN -0.203 7.811 8.300 -0.476 0.000 0.480 98 K N -0.441 119.957 120.400 -0.005 0.000 2.026 98 K HA -0.428 nan 4.320 nan 0.000 0.208 98 K C 2.339 178.836 176.600 -0.172 0.000 1.048 98 K CA 3.843 60.087 56.287 -0.071 0.000 0.929 98 K CB -0.540 31.922 32.500 -0.064 0.000 0.713 98 K HN -0.487 7.760 8.250 -0.004 0.000 0.439 99 N N -0.266 118.303 118.700 -0.218 0.000 2.216 99 N HA -0.177 nan 4.740 nan 0.000 0.183 99 N C 2.189 177.440 175.510 -0.431 0.000 1.017 99 N CA 3.584 56.457 53.050 -0.295 0.000 0.861 99 N CB -0.009 38.295 38.487 -0.305 0.000 0.986 99 N HN -0.180 8.086 8.380 -0.190 0.000 0.428 100 C N 0.534 119.511 119.300 -0.538 0.000 2.413 100 C HA -0.414 nan 4.460 nan 0.000 0.276 100 C C 1.620 175.786 174.990 -1.373 0.000 1.236 100 C CA 4.586 62.965 59.018 -1.066 0.000 1.735 100 C CB -1.753 25.325 27.740 -1.102 0.000 2.031 100 C HN 0.484 8.472 8.230 -0.403 0.000 0.474 101 D N -0.091 119.871 120.400 -0.730 0.000 2.104 101 D HA -0.259 nan 4.640 nan 0.000 0.194 101 D C 1.819 177.931 176.300 -0.313 0.000 0.994 101 D CA 3.383 57.168 54.000 -0.358 0.000 0.830 101 D CB -0.024 40.681 40.800 -0.159 0.000 0.959 101 D HN -0.267 7.790 8.370 -0.521 0.000 0.452 102 L N -0.183 120.860 121.223 -0.301 0.000 1.989 102 L HA -0.360 nan 4.340 nan 0.000 0.211 102 L C 1.867 178.588 176.870 -0.249 0.000 1.071 102 L CA 3.462 58.155 54.840 -0.245 0.000 0.749 102 L CB 0.002 41.942 42.059 -0.199 0.000 0.890 102 L HN 0.061 8.116 8.230 -0.292 0.000 0.431 103 M N -2.349 117.072 119.600 -0.299 0.000 2.175 103 M HA -0.347 nan 4.480 nan 0.000 0.264 103 M C 2.555 178.809 176.300 -0.077 0.000 1.063 103 M CA 2.950 58.130 55.300 -0.200 0.000 1.119 103 M CB -1.132 31.319 32.600 -0.248 0.000 1.377 103 M HN 0.091 8.146 8.290 -0.392 0.000 0.415 104 W N -1.130 120.053 121.300 -0.196 0.000 2.380 104 W HA -0.364 nan 4.660 nan 0.000 0.317 104 W C 2.263 178.491 176.519 -0.485 0.000 1.196 104 W CA 1.908 59.106 57.345 -0.245 0.000 1.307 104 W CB -1.656 27.697 29.460 -0.178 0.000 1.157 104 W HN 0.596 8.495 8.180 -0.467 0.000 0.483 105 K N -1.345 118.726 120.400 -0.548 0.000 2.077 105 K HA -0.521 nan 4.320 nan 0.000 0.213 105 K C 2.695 179.073 176.600 -0.370 0.000 1.051 105 K CA 3.607 59.332 56.287 -0.937 0.000 0.929 105 K CB -0.464 31.566 32.500 -0.782 0.000 0.715 105 K HN -0.143 7.869 8.250 -0.396 0.000 0.451 106 Q N -3.813 115.876 119.800 -0.185 0.000 2.096 106 Q HA -0.183 nan 4.340 nan 0.000 0.197 106 Q C 1.707 177.707 176.000 -0.000 0.000 0.964 106 Q CA 2.469 58.243 55.803 -0.048 0.000 0.838 106 Q CB 0.415 29.141 28.738 -0.020 0.000 0.906 106 Q HN 0.009 8.157 8.270 -0.202 0.000 0.444 107 S N -2.663 113.035 115.700 -0.004 0.000 2.599 107 S HA 0.164 nan 4.470 nan 0.000 0.236 107 S C 0.474 175.077 174.600 0.005 0.000 1.077 107 S CA 2.346 60.550 58.200 0.006 0.000 0.906 107 S CB 2.249 65.448 63.200 -0.002 0.000 0.804 107 S HN -0.186 8.112 8.310 -0.021 0.000 0.497 108 I N 3.095 123.683 120.570 0.030 0.000 2.235 108 I HA -0.347 nan 4.170 nan 0.000 0.241 108 I C 0.902 177.076 176.117 0.095 0.000 1.085 108 I CA 4.397 65.712 61.300 0.026 0.000 1.378 108 I CB 0.056 38.056 38.000 -0.001 0.000 1.076 108 I HN -0.196 7.955 8.210 0.051 0.090 0.415 109 W N -1.814 119.422 121.300 -0.108 0.000 2.332 109 W HA -0.381 nan 4.660 nan 0.000 0.321 109 W C 2.318 178.862 176.519 0.042 0.000 1.219 109 W CA 2.542 59.842 57.345 -0.075 0.000 1.277 109 W CB -1.479 28.060 29.460 0.131 0.000 1.161 109 W HN 0.089 8.329 8.180 0.099 0.000 0.476 110 T N -3.594 111.099 114.554 0.232 0.000 2.680 110 T HA -0.502 nan 4.350 nan 0.000 0.268 110 T C 2.173 176.689 174.700 -0.307 0.000 1.033 110 T CA 3.902 65.939 62.100 -0.106 0.000 1.152 110 T CB -0.923 67.860 68.868 -0.141 0.000 0.859 110 T HN -0.422 7.961 8.240 0.237 0.000 0.452 111 S N 1.905 117.528 115.700 -0.127 0.000 2.406 111 S HA -0.196 nan 4.470 nan 0.000 0.228 111 S C 1.922 176.500 174.600 -0.036 0.000 1.020 111 S CA 4.178 62.316 58.200 -0.104 0.000 0.965 111 S CB -0.404 62.765 63.200 -0.052 0.000 0.798 111 S HN -0.488 7.778 8.310 -0.047 0.015 0.488 112 T N 6.008 120.578 114.554 0.026 0.000 2.737 112 T HA -0.240 nan 4.350 nan 0.000 0.265 112 T C 1.935 176.736 174.700 0.168 0.000 1.038 112 T CA 4.853 67.005 62.100 0.087 0.000 1.144 112 T CB -0.504 68.415 68.868 0.084 0.000 0.866 112 T HN -0.439 7.820 8.240 0.032 0.000 0.434 113 I N 1.309 122.015 120.570 0.227 0.000 2.127 113 I HA -0.650 nan 4.170 nan 0.000 0.241 113 I C 1.333 177.566 176.117 0.194 0.000 1.075 113 I CA 4.571 66.018 61.300 0.245 0.000 1.334 113 I CB -0.349 37.838 38.000 0.312 0.000 1.040 113 I HN -0.342 8.030 8.210 0.270 0.000 0.405 114 S N 0.218 115.937 115.700 0.032 0.000 2.378 114 S HA -0.480 nan 4.470 nan 0.000 0.229 114 S C 2.468 177.132 174.600 0.107 0.000 1.052 114 S CA 4.221 62.473 58.200 0.086 0.000 1.084 114 S CB -0.681 62.495 63.200 -0.040 0.000 0.950 114 S HN -0.089 8.090 8.310 -0.219 0.000 0.440 115 S N 1.957 117.703 115.700 0.078 0.000 2.374 115 S HA -0.328 nan 4.470 nan 0.000 0.227 115 S C 1.965 176.648 174.600 0.139 0.000 1.037 115 S CA 3.867 62.118 58.200 0.084 0.000 1.024 115 S CB -0.188 63.052 63.200 0.067 0.000 0.861 115 S HN -0.498 7.840 8.310 0.046 0.000 0.456 116 H N 2.628 121.730 119.070 0.054 0.000 2.389 116 H HA -0.150 nan 4.556 nan 0.000 0.299 116 H C 2.357 177.706 175.328 0.036 0.000 1.081 116 H CA 2.784 58.854 56.048 0.038 0.000 1.345 116 H CB -0.056 29.731 29.762 0.042 0.000 1.393 116 H HN -0.439 7.902 8.280 0.238 0.081 0.520 117 L N -1.156 120.080 121.223 0.022 0.000 2.046 117 L HA -0.437 nan 4.340 nan 0.000 0.208 117 L C 1.899 178.796 176.870 0.045 0.000 1.077 117 L CA 3.050 57.913 54.840 0.038 0.000 0.747 117 L CB -0.601 41.575 42.059 0.194 0.000 0.896 117 L HN -0.086 8.229 8.230 0.143 0.000 0.432 118 A N -1.950 120.905 122.820 0.057 0.000 1.908 118 A HA -0.368 nan 4.320 nan 0.000 0.218 118 A C 2.192 179.771 177.584 -0.009 0.000 1.181 118 A CA 3.512 55.571 52.037 0.037 0.000 0.627 118 A CB -0.912 18.109 19.000 0.035 0.000 0.818 118 A HN 0.311 8.509 8.150 0.080 0.000 0.445 119 T N -3.393 111.148 114.554 -0.022 0.000 2.777 119 T HA -0.291 nan 4.350 nan 0.000 0.266 119 T C 2.182 176.815 174.700 -0.112 0.000 1.040 119 T CA 3.181 65.259 62.100 -0.037 0.000 1.141 119 T CB -0.491 68.388 68.868 0.019 0.000 0.868 119 T HN -0.511 7.734 8.240 0.007 0.000 0.444 120 K N -0.750 119.503 120.400 -0.245 0.000 2.097 120 K HA -0.239 nan 4.320 nan 0.000 0.205 120 K C 2.465 178.788 176.600 -0.462 0.000 1.050 120 K CA 2.996 59.028 56.287 -0.425 0.000 0.938 120 K CB 0.385 32.449 32.500 -0.726 0.000 0.718 120 K HN -0.573 7.514 8.250 -0.272 0.000 0.442 121 H N -4.822 114.209 119.070 -0.066 0.000 3.017 121 H HA 0.199 nan 4.556 nan 0.000 0.255 121 H C -0.297 175.004 175.328 -0.045 0.000 0.990 121 H CA -0.662 55.354 56.048 -0.053 0.000 1.205 121 H CB 2.267 32.004 29.762 -0.042 0.000 1.460 121 H HN -0.082 8.110 8.280 -0.147 0.000 0.478 122 L N 1.053 122.311 121.223 0.058 0.000 2.410 122 L HA -0.132 nan 4.340 nan 0.000 0.273 122 L C -0.896 175.971 176.870 -0.006 0.000 1.152 122 L CA 0.227 55.080 54.840 0.021 0.000 0.855 122 L CB 0.658 42.722 42.059 0.009 0.000 1.129 122 L HN -0.385 7.756 8.230 0.025 0.103 0.463 123 K N 5.689 126.076 120.400 -0.022 0.000 2.440 123 K HA -0.174 nan 4.320 nan 0.000 0.270 123 K C -0.392 176.187 176.600 -0.035 0.000 0.980 123 K CA 0.509 56.775 56.287 -0.035 0.000 0.953 123 K CB 0.337 32.805 32.500 -0.053 0.000 0.925 123 K HN 0.255 8.490 8.250 -0.025 0.000 0.497 124 E N 0.899 121.079 120.200 -0.034 0.000 2.366 124 E HA -0.346 nan 4.350 nan 0.000 0.266 124 E C 0.598 177.177 176.600 -0.035 0.000 1.015 124 E CA 1.660 58.041 56.400 -0.031 0.000 0.906 124 E CB -0.398 29.285 29.700 -0.028 0.000 0.979 124 E HN 0.093 8.433 8.360 -0.034 0.000 0.443 125 G N 4.682 113.462 108.800 -0.033 0.000 2.176 125 G HA2 -0.366 nan 3.960 nan 0.000 0.253 125 G HA3 -0.366 nan 3.960 nan 0.000 0.253 125 G C -0.123 174.752 174.900 -0.041 0.000 0.979 125 G CA -0.114 44.965 45.100 -0.035 0.000 0.641 125 G HN 0.440 8.729 8.290 -0.030 -0.018 0.530 126 G N -0.574 108.200 108.800 -0.043 0.000 2.553 126 G HA2 0.575 nan 3.960 nan 0.000 0.278 126 G HA3 0.575 nan 3.960 nan 0.000 0.278 126 G C -2.804 172.074 174.900 -0.037 0.000 1.349 126 G CA -1.112 43.959 45.100 -0.049 0.000 1.037 126 G HN -0.069 8.047 8.290 -0.039 0.150 0.508 127 L N -2.522 118.682 121.223 -0.032 0.000 2.422 127 L HA 0.892 nan 4.340 nan 0.000 0.264 127 L C -2.540 174.325 176.870 -0.009 0.000 0.984 127 L CA -0.481 54.352 54.840 -0.013 0.000 0.819 127 L CB 4.158 46.230 42.059 0.022 0.000 1.330 127 L HN -0.417 7.787 8.230 -0.044 0.000 0.410 128 L N 5.580 126.801 121.223 -0.003 0.000 2.376 128 L HA 0.804 nan 4.340 nan 0.000 0.275 128 L C -2.573 174.304 176.870 0.011 0.000 0.987 128 L CA -1.268 53.573 54.840 0.003 0.000 0.828 128 L CB 3.733 45.796 42.059 0.006 0.000 1.249 128 L HN 0.689 8.912 8.230 -0.011 0.000 0.409 129 T N 4.316 118.872 114.554 0.003 0.000 2.824 129 T HA 0.734 nan 4.350 nan 0.000 0.282 129 T C -1.632 173.093 174.700 0.042 0.000 0.993 129 T CA -2.351 59.778 62.100 0.049 0.000 0.967 129 T CB 1.838 70.734 68.868 0.048 0.000 0.960 129 T HN 0.717 8.942 8.240 -0.024 0.000 0.441 130 L N 4.001 125.272 121.223 0.079 0.000 2.329 130 L HA 0.743 nan 4.340 nan 0.000 0.279 130 L C -1.279 175.658 176.870 0.112 0.000 1.014 130 L CA -1.556 53.324 54.840 0.065 0.000 0.814 130 L CB 3.093 45.176 42.059 0.040 0.000 1.257 130 L HN 0.464 8.755 8.230 0.102 0.000 0.424 131 A N 3.161 126.042 122.820 0.100 0.000 2.527 131 A HA 0.430 nan 4.320 nan 0.000 0.313 131 A C -0.463 177.188 177.584 0.112 0.000 1.410 131 A CA -0.788 51.328 52.037 0.131 0.000 1.060 131 A CB -0.428 18.650 19.000 0.129 0.000 1.137 131 A HN 0.239 8.430 8.150 0.069 0.000 0.542 132 G N 1.888 110.788 108.800 0.166 0.000 2.531 132 G HA2 0.248 nan 3.960 nan 0.000 0.253 132 G HA3 0.248 nan 3.960 nan 0.000 0.253 132 G C -2.047 172.994 174.900 0.235 0.000 1.439 132 G CA -1.219 44.029 45.100 0.247 0.000 1.056 132 G HN 0.076 8.474 8.290 0.180 0.000 0.555 133 A N -2.942 120.088 122.820 0.351 0.000 2.534 133 A HA 0.173 nan 4.320 nan 0.000 0.300 133 A C -0.319 177.412 177.584 0.246 0.000 1.054 133 A CA -0.068 52.115 52.037 0.244 0.000 0.858 133 A CB 1.555 20.659 19.000 0.173 0.000 1.333 133 A HN -0.385 8.163 8.150 0.664 0.000 0.391 134 K N 5.198 125.698 120.400 0.167 0.000 1.987 134 K HA -0.430 nan 4.320 nan 0.000 0.216 134 K C 1.771 178.465 176.600 0.157 0.000 1.051 134 K CA 4.283 60.647 56.287 0.128 0.000 0.942 134 K CB 0.089 32.648 32.500 0.098 0.000 0.722 134 K HN 0.320 8.661 8.250 0.152 0.000 0.444 135 A N -2.781 120.143 122.820 0.174 0.000 2.001 135 A HA -0.269 nan 4.320 nan 0.000 0.224 135 A C 2.020 179.710 177.584 0.177 0.000 1.203 135 A CA 2.699 54.847 52.037 0.186 0.000 0.667 135 A CB -0.763 18.395 19.000 0.263 0.000 0.823 135 A HN 0.419 8.673 8.150 0.173 0.000 0.473 136 A N -3.890 119.040 122.820 0.183 0.000 2.307 136 A HA 0.111 nan 4.320 nan 0.000 0.218 136 A C 1.025 178.740 177.584 0.219 0.000 1.228 136 A CA 0.201 52.328 52.037 0.151 0.000 0.857 136 A CB -0.351 18.664 19.000 0.026 0.000 0.897 136 A HN -0.670 7.547 8.150 0.209 0.058 0.495 137 L N -2.050 119.306 121.223 0.221 0.000 2.362 137 L HA -0.196 nan 4.340 nan 0.000 0.219 137 L C 0.054 177.010 176.870 0.144 0.000 1.134 137 L CA 1.561 56.519 54.840 0.197 0.000 0.807 137 L CB -0.048 42.087 42.059 0.128 0.000 0.927 137 L HN 0.179 8.365 8.230 0.197 0.162 0.447 138 D N -2.598 117.874 120.400 0.121 0.000 2.801 138 D HA 0.173 nan 4.640 nan 0.000 0.277 138 D C -0.691 175.661 176.300 0.087 0.000 1.125 138 D CA -1.070 52.983 54.000 0.089 0.000 1.102 138 D CB 1.830 42.676 40.800 0.077 0.000 1.400 138 D HN -0.884 7.503 8.370 0.131 0.062 0.601 139 G N -1.307 107.535 108.800 0.070 0.000 2.467 139 G HA2 0.004 nan 3.960 nan 0.000 0.257 139 G HA3 0.004 nan 3.960 nan 0.000 0.257 139 G C -0.104 174.845 174.900 0.082 0.000 1.227 139 G CA 0.130 45.270 45.100 0.068 0.000 0.835 139 G HN 0.100 8.428 8.290 0.062 0.000 0.556 140 T N -1.567 113.039 114.554 0.085 0.000 3.377 140 T HA 0.428 nan 4.350 nan 0.000 0.270 140 T C 0.135 174.886 174.700 0.084 0.000 1.586 140 T CA -3.190 58.974 62.100 0.107 0.000 1.487 140 T CB -0.406 68.550 68.868 0.146 0.000 0.994 140 T HN 0.043 8.329 8.240 0.077 0.000 0.689 141 P HA -0.164 nan 4.420 nan 0.000 0.214 141 P C 0.983 178.305 177.300 0.037 0.000 1.163 141 P CA 2.066 65.192 63.100 0.044 0.000 0.889 141 P CB -0.030 31.693 31.700 0.038 0.000 0.790 142 G N -4.494 104.336 108.800 0.051 0.000 2.470 142 G HA2 -0.195 nan 3.960 nan 0.000 0.220 142 G HA3 -0.195 nan 3.960 nan 0.000 0.220 142 G C -1.213 173.710 174.900 0.039 0.000 1.121 142 G CA 0.468 45.596 45.100 0.048 0.000 0.766 142 G HN 0.161 8.487 8.290 0.060 0.000 0.553 143 M N -2.673 116.962 119.600 0.059 0.000 2.236 143 M HA 0.490 nan 4.480 nan 0.000 0.228 143 M C -0.353 175.959 176.300 0.021 0.000 0.906 143 M CA -0.896 54.411 55.300 0.012 0.000 0.761 143 M CB -0.343 32.309 32.600 0.087 0.000 1.439 143 M HN -0.387 7.808 8.290 0.085 0.146 0.394 144 I N 4.398 124.954 120.570 -0.024 0.000 2.113 144 I HA -0.403 nan 4.170 nan 0.000 0.238 144 I C 1.807 177.925 176.117 0.002 0.000 1.070 144 I CA 3.670 64.969 61.300 -0.001 0.000 1.332 144 I CB -1.576 36.412 38.000 -0.020 0.000 1.044 144 I HN 0.222 8.399 8.210 -0.055 0.000 0.402 145 G N -0.094 108.652 108.800 -0.091 0.000 2.469 145 G HA2 -0.405 nan 3.960 nan 0.000 0.219 145 G HA3 -0.405 nan 3.960 nan 0.000 0.219 145 G C 1.083 175.949 174.900 -0.057 0.000 1.150 145 G CA 2.374 47.377 45.100 -0.162 0.000 0.763 145 G HN 0.196 8.400 8.290 -0.142 0.000 0.561 146 Y N 2.913 123.112 120.300 -0.169 0.000 2.153 146 Y HA -0.290 nan 4.550 nan 0.000 0.289 146 Y C 1.467 177.359 175.900 -0.014 0.000 1.127 146 Y CA 2.117 60.143 58.100 -0.124 0.000 1.131 146 Y CB -0.193 38.154 38.460 -0.189 0.000 0.995 146 Y HN -0.282 7.970 8.280 -0.007 0.024 0.505 147 G N -2.256 106.533 108.800 -0.018 0.000 2.408 147 G HA2 -0.427 nan 3.960 nan 0.000 0.217 147 G HA3 -0.427 nan 3.960 nan 0.000 0.217 147 G C 1.296 176.166 174.900 -0.050 0.000 1.150 147 G CA 1.937 46.998 45.100 -0.066 0.000 0.776 147 G HN -0.244 8.119 8.290 0.121 0.000 0.542 148 M N 2.367 121.992 119.600 0.041 0.000 2.065 148 M HA -0.522 nan 4.480 nan 0.000 0.259 148 M C 1.992 178.323 176.300 0.051 0.000 1.069 148 M CA 3.959 59.317 55.300 0.097 0.000 1.110 148 M CB -0.157 32.612 32.600 0.282 0.000 1.328 148 M HN -0.214 8.118 8.290 0.069 0.000 0.405 149 A N -1.011 121.875 122.820 0.109 0.000 1.883 149 A HA -0.378 nan 4.320 nan 0.000 0.217 149 A C 2.089 179.587 177.584 -0.144 0.000 1.186 149 A CA 3.525 55.590 52.037 0.046 0.000 0.624 149 A CB -0.855 18.200 19.000 0.091 0.000 0.822 149 A HN -0.092 8.164 8.150 0.176 0.000 0.444 150 K N -3.082 117.137 120.400 -0.302 0.000 2.296 150 K HA -0.124 nan 4.320 nan 0.000 0.200 150 K C 2.727 178.964 176.600 -0.605 0.000 1.048 150 K CA 1.643 57.670 56.287 -0.435 0.000 0.966 150 K CB -0.267 31.898 32.500 -0.558 0.000 0.754 150 K HN 0.006 8.044 8.250 -0.353 0.000 0.466 151 G N -1.280 107.303 108.800 -0.361 0.000 2.421 151 G HA2 -0.164 nan 3.960 nan 0.000 0.217 151 G HA3 -0.164 nan 3.960 nan 0.000 0.217 151 G C 0.709 175.546 174.900 -0.105 0.000 1.143 151 G CA 1.624 46.600 45.100 -0.207 0.000 0.784 151 G HN -0.043 8.077 8.290 -0.253 0.019 0.541 152 A N 1.903 124.655 122.820 -0.112 0.000 1.873 152 A HA -0.157 nan 4.320 nan 0.000 0.215 152 A C 2.048 179.581 177.584 -0.085 0.000 1.186 152 A CA 3.075 55.066 52.037 -0.078 0.000 0.616 152 A CB -0.699 18.242 19.000 -0.099 0.000 0.823 152 A HN 0.015 8.012 8.150 -0.123 0.079 0.442 153 V N -1.368 118.466 119.914 -0.132 0.000 2.392 153 V HA -0.488 nan 4.120 nan 0.000 0.249 153 V C 2.589 178.663 176.094 -0.034 0.000 1.059 153 V CA 4.452 66.695 62.300 -0.095 0.000 1.051 153 V CB -1.202 30.554 31.823 -0.112 0.000 0.658 153 V HN -0.248 7.842 8.190 -0.166 0.000 0.455 154 H N -1.429 117.575 119.070 -0.110 0.000 2.353 154 H HA -0.214 nan 4.556 nan 0.000 0.300 154 H C 2.451 177.524 175.328 -0.424 0.000 1.090 154 H CA 1.701 57.600 56.048 -0.249 0.000 1.327 154 H CB -0.898 28.727 29.762 -0.229 0.000 1.383 154 H HN -0.457 7.624 8.280 -0.331 0.000 0.508 155 Q N -0.730 119.005 119.800 -0.108 0.000 2.016 155 Q HA -0.260 nan 4.340 nan 0.000 0.200 155 Q C 2.460 178.419 176.000 -0.069 0.000 0.978 155 Q CA 2.415 58.179 55.803 -0.065 0.000 0.833 155 Q CB -0.214 28.628 28.738 0.172 0.000 0.895 155 Q HN -0.694 7.588 8.270 0.020 0.000 0.427 156 L N -0.689 120.508 121.223 -0.042 0.000 2.089 156 L HA -0.347 nan 4.340 nan 0.000 0.213 156 L C 1.574 178.416 176.870 -0.047 0.000 1.079 156 L CA 3.276 58.095 54.840 -0.035 0.000 0.758 156 L CB -0.490 41.550 42.059 -0.032 0.000 0.891 156 L HN -0.138 8.072 8.230 -0.033 0.000 0.433 157 C N -2.847 116.408 119.300 -0.074 0.000 2.446 157 C HA -0.265 nan 4.460 nan 0.000 0.279 157 C C 1.976 176.908 174.990 -0.097 0.000 1.366 157 C CA 2.882 61.853 59.018 -0.079 0.000 1.763 157 C CB -2.041 25.648 27.740 -0.085 0.000 1.929 157 C HN -0.301 7.865 8.230 -0.082 0.016 0.509 158 Q N 0.003 119.725 119.800 -0.131 0.000 2.163 158 Q HA -0.142 nan 4.340 nan 0.000 0.198 158 Q C 2.557 178.541 176.000 -0.026 0.000 0.954 158 Q CA 1.849 57.605 55.803 -0.077 0.000 0.851 158 Q CB -0.870 27.841 28.738 -0.045 0.000 0.928 158 Q HN 0.054 8.112 8.270 -0.193 0.096 0.459 159 S N 1.408 117.098 115.700 -0.017 0.000 2.359 159 S HA -0.282 nan 4.470 nan 0.000 0.224 159 S C 2.723 177.318 174.600 -0.008 0.000 1.035 159 S CA 3.605 61.804 58.200 -0.001 0.000 1.018 159 S CB -0.261 62.940 63.200 0.002 0.000 0.876 159 S HN -0.182 8.111 8.310 -0.029 0.000 0.448 160 L N -0.269 120.946 121.223 -0.015 0.000 2.191 160 L HA -0.246 nan 4.340 nan 0.000 0.212 160 L C 1.409 178.268 176.870 -0.018 0.000 1.103 160 L CA 2.701 57.533 54.840 -0.013 0.000 0.769 160 L CB -0.338 41.713 42.059 -0.014 0.000 0.908 160 L HN 0.413 8.631 8.230 -0.021 0.000 0.438 161 A N -3.938 118.868 122.820 -0.025 0.000 2.206 161 A HA -0.038 nan 4.320 nan 0.000 0.211 161 A C 0.606 178.182 177.584 -0.014 0.000 1.158 161 A CA 0.324 52.346 52.037 -0.025 0.000 0.761 161 A CB -0.640 18.343 19.000 -0.029 0.000 0.801 161 A HN -0.748 7.268 8.150 -0.030 0.115 0.473 162 G N -1.762 107.034 108.800 -0.008 0.000 2.425 162 G HA2 0.074 nan 3.960 nan 0.000 0.302 162 G HA3 0.074 nan 3.960 nan 0.000 0.302 162 G C -1.592 173.306 174.900 -0.004 0.000 1.159 162 G CA -1.082 44.017 45.100 -0.002 0.000 0.865 162 G HN -0.607 7.486 8.290 -0.009 0.191 0.515 163 K N 3.138 123.536 120.400 -0.003 0.000 2.397 163 K HA -0.390 nan 4.320 nan 0.000 0.263 163 K C 0.131 176.728 176.600 -0.004 0.000 1.143 163 K CA 1.422 57.706 56.287 -0.004 0.000 1.207 163 K CB -0.349 32.149 32.500 -0.003 0.000 0.804 163 K HN 0.332 8.580 8.250 -0.002 0.000 0.494 164 N N 1.856 120.553 118.700 -0.005 0.000 2.776 164 N HA -0.305 nan 4.740 nan 0.000 0.250 164 N C 0.244 175.752 175.510 -0.002 0.000 1.112 164 N CA 1.056 54.104 53.050 -0.004 0.000 0.733 164 N CB -0.902 37.582 38.487 -0.005 0.000 1.097 164 N HN 0.469 8.845 8.380 -0.006 0.000 0.558 165 S N -1.576 114.123 115.700 -0.002 0.000 2.440 165 S HA -0.217 nan 4.470 nan 0.000 0.238 165 S C 0.485 175.089 174.600 0.007 0.000 1.010 165 S CA 1.959 60.160 58.200 0.001 0.000 0.972 165 S CB 0.204 63.404 63.200 0.000 0.000 0.774 165 S HN -0.005 8.246 8.310 -0.003 0.057 0.501 166 G N -0.156 108.647 108.800 0.004 0.000 2.184 166 G HA2 -0.152 nan 3.960 nan 0.000 0.206 166 G HA3 -0.152 nan 3.960 nan 0.000 0.206 166 G C -0.049 174.853 174.900 0.003 0.000 0.995 166 G CA -0.471 44.633 45.100 0.007 0.000 0.651 166 G HN 0.192 8.424 8.290 -0.000 0.058 0.511 167 M N 2.783 122.383 119.600 -0.001 0.000 2.246 167 M HA 0.120 nan 4.480 nan 0.000 0.350 167 M C -1.334 174.958 176.300 -0.014 0.000 1.406 167 M CA -2.191 53.105 55.300 -0.007 0.000 1.089 167 M CB -0.784 31.810 32.600 -0.010 0.000 1.782 167 M HN -0.713 7.577 8.290 -0.001 0.000 0.457 168 P HA 0.011 nan 4.420 nan 0.000 0.261 168 P C -0.219 177.068 177.300 -0.021 0.000 1.173 168 P CA -0.309 62.778 63.100 -0.022 0.000 0.760 168 P CB 0.368 32.053 31.700 -0.024 0.000 0.783 169 S N 2.543 118.231 115.700 -0.021 0.000 2.558 169 S HA -0.366 nan 4.470 nan 0.000 0.297 169 S C 1.636 176.223 174.600 -0.023 0.000 1.283 169 S CA 0.764 58.952 58.200 -0.020 0.000 1.044 169 S CB 0.620 63.809 63.200 -0.019 0.000 0.789 169 S HN 0.291 8.589 8.310 -0.020 0.000 0.500 170 G N 4.909 113.695 108.800 -0.023 0.000 2.451 170 G HA2 -0.400 nan 3.960 nan 0.000 0.253 170 G HA3 -0.400 nan 3.960 nan 0.000 0.253 170 G C -1.060 173.822 174.900 -0.031 0.000 1.033 170 G CA 0.909 45.993 45.100 -0.026 0.000 0.633 170 G HN 0.384 8.661 8.290 -0.021 0.000 0.537 171 A N 1.465 124.267 122.820 -0.030 0.000 2.455 171 A HA 0.073 nan 4.320 nan 0.000 0.244 171 A C -1.418 176.142 177.584 -0.040 0.000 1.099 171 A CA 0.541 52.559 52.037 -0.033 0.000 0.786 171 A CB 0.498 19.482 19.000 -0.027 0.000 1.051 171 A HN -0.464 7.462 8.150 -0.027 0.208 0.508 172 A N -1.649 121.143 122.820 -0.046 0.000 2.539 172 A HA 0.320 nan 4.320 nan 0.000 0.296 172 A C -2.592 174.957 177.584 -0.058 0.000 1.073 172 A CA -1.065 50.933 52.037 -0.065 0.000 0.700 172 A CB 3.784 22.723 19.000 -0.102 0.000 1.296 172 A HN 0.046 8.172 8.150 -0.040 0.000 0.405 173 A N 0.393 123.173 122.820 -0.066 0.000 2.335 173 A HA 0.945 nan 4.320 nan 0.000 0.304 173 A C -2.438 175.096 177.584 -0.083 0.000 1.118 173 A CA -1.308 50.698 52.037 -0.051 0.000 0.757 173 A CB 1.900 20.879 19.000 -0.036 0.000 1.188 173 A HN 0.038 8.143 8.150 -0.076 0.000 0.460 174 I N 3.143 123.665 120.570 -0.080 0.000 2.499 174 I HA 0.510 nan 4.170 nan 0.000 0.288 174 I C -2.261 173.850 176.117 -0.010 0.000 1.048 174 I CA -0.833 60.391 61.300 -0.128 0.000 1.062 174 I CB 4.216 42.003 38.000 -0.355 0.000 1.238 174 I HN 0.008 8.197 8.210 -0.036 0.000 0.426 175 A N 6.993 129.810 122.820 -0.005 0.000 2.310 175 A HA 0.768 nan 4.320 nan 0.000 0.299 175 A C -1.773 175.888 177.584 0.129 0.000 1.147 175 A CA -1.640 50.439 52.037 0.070 0.000 0.818 175 A CB 1.515 20.545 19.000 0.050 0.000 1.096 175 A HN 0.608 8.724 8.150 -0.057 0.000 0.495 176 V N 2.059 122.110 119.914 0.227 0.000 2.481 176 V HA 0.574 nan 4.120 nan 0.000 0.286 176 V C -1.371 174.834 176.094 0.184 0.000 1.042 176 V CA -0.173 62.286 62.300 0.265 0.000 0.928 176 V CB 1.548 33.583 31.823 0.353 0.000 0.986 176 V HN 0.136 8.467 8.190 0.234 0.000 0.462 177 L N 5.856 127.165 121.223 0.144 0.000 2.433 177 L HA 0.581 nan 4.340 nan 0.000 0.256 177 L C -2.374 174.568 176.870 0.120 0.000 1.063 177 L CA -2.709 52.208 54.840 0.128 0.000 0.922 177 L CB 1.086 43.183 42.059 0.063 0.000 1.238 177 L HN 0.729 9.044 8.230 0.142 0.000 0.466 178 P HA 0.368 nan 4.420 nan 0.000 0.275 178 P C -0.600 176.753 177.300 0.088 0.000 1.266 178 P CA -0.414 62.743 63.100 0.095 0.000 0.793 178 P CB 0.614 32.358 31.700 0.074 0.000 1.074 179 V N -1.984 117.962 119.914 0.054 0.000 3.050 179 V HA 0.232 nan 4.120 nan 0.000 0.223 179 V C 0.678 176.746 176.094 -0.043 0.000 1.162 179 V CA 1.649 63.970 62.300 0.035 0.000 1.247 179 V CB 0.627 32.477 31.823 0.044 0.000 1.125 179 V HN 0.092 8.311 8.190 0.049 0.000 0.508 180 T N 1.835 116.332 114.554 -0.094 0.000 2.921 180 T HA 0.344 nan 4.350 nan 0.000 0.297 180 T C -2.212 172.336 174.700 -0.253 0.000 1.013 180 T CA -0.283 61.642 62.100 -0.292 0.000 0.990 180 T CB 1.664 70.183 68.868 -0.581 0.000 1.023 180 T HN -0.025 8.197 8.240 -0.030 0.000 0.447 181 L N 3.041 124.108 121.223 -0.259 0.000 2.375 181 L HA 0.407 nan 4.340 nan 0.000 0.271 181 L C -0.675 176.046 176.870 -0.248 0.000 1.107 181 L CA -0.661 54.087 54.840 -0.153 0.000 0.806 181 L CB 1.121 43.130 42.059 -0.085 0.000 1.146 181 L HN 0.287 8.351 8.230 -0.277 0.000 0.447 182 D N 3.111 123.498 120.400 -0.021 0.000 2.402 182 D HA 0.064 nan 4.640 nan 0.000 0.235 182 D C -1.263 175.044 176.300 0.012 0.000 1.226 182 D CA -0.227 53.851 54.000 0.130 0.000 0.918 182 D CB 0.633 41.571 40.800 0.229 0.000 1.043 182 D HN 0.577 8.870 8.370 0.033 0.096 0.506 183 T N 1.206 115.722 114.554 -0.062 0.000 2.908 183 T HA 0.594 nan 4.350 nan 0.000 0.290 183 T C -0.730 173.938 174.700 -0.053 0.000 1.034 183 T CA -3.354 58.706 62.100 -0.066 0.000 1.010 183 T CB 1.975 70.785 68.868 -0.097 0.000 1.068 183 T HN -0.637 7.517 8.240 -0.143 0.000 0.481 184 P HA -0.226 nan 4.420 nan 0.000 0.213 184 P C 1.551 178.828 177.300 -0.039 0.000 1.170 184 P CA 2.931 66.006 63.100 -0.041 0.000 0.902 184 P CB 0.195 31.876 31.700 -0.031 0.000 0.789 185 M N -3.121 116.455 119.600 -0.040 0.000 2.267 185 M HA -0.278 nan 4.480 nan 0.000 0.263 185 M C 1.890 178.157 176.300 -0.055 0.000 1.063 185 M CA 2.200 57.478 55.300 -0.038 0.000 1.090 185 M CB -0.676 31.903 32.600 -0.035 0.000 1.392 185 M HN -0.110 8.156 8.290 -0.039 0.000 0.422 186 N N 0.283 118.923 118.700 -0.100 0.000 2.120 186 N HA -0.325 nan 4.740 nan 0.000 0.188 186 N C 2.294 177.861 175.510 0.094 0.000 1.024 186 N CA 3.275 56.229 53.050 -0.159 0.000 0.852 186 N CB -0.523 37.672 38.487 -0.488 0.000 1.003 186 N HN -0.059 8.163 8.380 -0.110 0.092 0.424 187 R N -1.488 119.067 120.500 0.092 0.000 2.091 187 R HA -0.322 nan 4.340 nan 0.000 0.238 187 R C 1.671 177.995 176.300 0.040 0.000 1.136 187 R CA 2.578 58.657 56.100 -0.036 0.000 0.959 187 R CB -0.353 29.837 30.300 -0.184 0.000 0.856 187 R HN -0.054 8.232 8.270 0.027 0.000 0.437 188 K N -3.006 117.407 120.400 0.021 0.000 2.097 188 K HA -0.082 nan 4.320 nan 0.000 0.205 188 K C 2.203 178.827 176.600 0.041 0.000 1.050 188 K CA 2.138 58.442 56.287 0.029 0.000 0.938 188 K CB 0.106 32.612 32.500 0.009 0.000 0.718 188 K HN -0.318 7.867 8.250 -0.002 0.064 0.442 189 S N -1.582 114.136 115.700 0.030 0.000 2.496 189 S HA -0.107 nan 4.470 nan 0.000 0.224 189 S C 0.703 175.339 174.600 0.060 0.000 0.996 189 S CA 2.433 60.643 58.200 0.017 0.000 0.927 189 S CB 1.049 64.225 63.200 -0.040 0.000 0.774 189 S HN -0.085 8.156 8.310 0.016 0.079 0.524 190 M N 1.691 121.386 119.600 0.158 0.000 3.062 190 M HA 0.526 nan 4.480 nan 0.000 0.270 190 M C -2.075 174.418 176.300 0.321 0.000 1.270 190 M CA -2.498 52.960 55.300 0.264 0.000 0.702 190 M CB 0.771 33.650 32.600 0.464 0.000 1.398 190 M HN 0.005 8.361 8.290 0.171 0.036 0.490 191 P HA -0.101 nan 4.420 nan 0.000 0.226 191 P C -0.239 177.159 177.300 0.163 0.000 1.153 191 P CA 2.117 65.348 63.100 0.218 0.000 0.777 191 P CB -0.163 31.603 31.700 0.110 0.000 0.794 192 E N -2.888 117.339 120.200 0.045 0.000 2.526 192 E HA 0.083 nan 4.350 nan 0.000 0.208 192 E C -0.384 176.043 176.600 -0.289 0.000 0.997 192 E CA -1.102 55.219 56.400 -0.132 0.000 0.961 192 E CB -0.126 29.535 29.700 -0.064 0.000 1.030 192 E HN -0.422 7.924 8.360 0.097 0.073 0.483 193 A N 1.091 123.779 122.820 -0.221 0.000 2.425 193 A HA -0.079 nan 4.320 nan 0.000 0.242 193 A C -0.738 176.376 177.584 -0.783 0.000 1.077 193 A CA 0.055 51.931 52.037 -0.269 0.000 0.781 193 A CB 0.481 19.581 19.000 0.167 0.000 1.020 193 A HN -0.590 7.575 8.150 0.025 0.000 0.494 194 D N 2.970 123.086 120.400 -0.472 0.000 2.429 194 D HA -0.094 nan 4.640 nan 0.000 0.253 194 D C 0.213 176.193 176.300 -0.534 0.000 1.294 194 D CA -0.086 53.620 54.000 -0.489 0.000 1.063 194 D CB -1.183 39.479 40.800 -0.231 0.000 1.096 194 D HN 0.158 8.379 8.370 -0.248 0.000 0.516 195 F N 3.302 122.816 119.950 -0.726 0.000 2.583 195 F HA -0.220 nan 4.527 nan 0.000 0.297 195 F C 1.562 177.175 175.800 -0.311 0.000 1.131 195 F CA -0.271 57.199 58.000 -0.883 0.000 1.467 195 F CB -1.589 36.971 39.000 -0.733 0.000 1.097 195 F HN -0.110 7.237 8.300 -1.533 0.033 0.586 196 S N -0.427 115.217 115.700 -0.093 0.000 2.500 196 S HA -0.350 nan 4.470 nan 0.000 0.239 196 S C 1.213 175.830 174.600 0.028 0.000 0.989 196 S CA 2.560 60.745 58.200 -0.025 0.000 0.951 196 S CB -0.496 62.669 63.200 -0.058 0.000 0.759 196 S HN -0.228 8.023 8.310 -0.196 -0.059 0.523 197 S N -0.219 115.527 115.700 0.077 0.000 2.503 197 S HA 0.073 nan 4.470 nan 0.000 0.215 197 S C 0.308 175.108 174.600 0.332 0.000 1.003 197 S CA -0.310 57.992 58.200 0.170 0.000 0.910 197 S CB 0.734 64.047 63.200 0.187 0.000 0.790 197 S HN -0.505 7.763 8.310 0.020 0.054 0.514 198 W N 3.723 125.056 121.300 0.055 0.000 2.419 198 W HA -0.047 nan 4.660 nan 0.000 0.312 198 W C 0.430 176.958 176.519 0.015 0.000 1.323 198 W CA -0.881 56.487 57.345 0.038 0.000 1.293 198 W CB -0.446 29.041 29.460 0.045 0.000 1.324 198 W HN -0.485 7.803 8.180 0.410 0.139 0.512 199 T N 7.690 122.346 114.554 0.169 0.000 2.940 199 T HA 0.143 nan 4.350 nan 0.000 0.309 199 T C -1.788 172.980 174.700 0.113 0.000 1.056 199 T CA -0.015 62.151 62.100 0.109 0.000 1.137 199 T CB -0.573 68.356 68.868 0.101 0.000 0.976 199 T HN 0.662 8.980 8.240 0.129 0.000 0.547 200 P HA 0.481 nan 4.420 nan 0.000 0.297 200 P C 0.299 177.637 177.300 0.064 0.000 1.331 200 P CA -1.021 62.129 63.100 0.083 0.000 0.803 200 P CB 1.160 32.902 31.700 0.070 0.000 0.929 201 L N 3.822 125.057 121.223 0.021 0.000 2.149 201 L HA -0.602 nan 4.340 nan 0.000 0.223 201 L C 1.663 178.496 176.870 -0.062 0.000 1.089 201 L CA 3.718 58.548 54.840 -0.017 0.000 0.800 201 L CB -0.904 41.143 42.059 -0.019 0.000 0.897 201 L HN 0.477 8.720 8.230 0.022 0.000 0.443 202 E N -1.573 118.603 120.200 -0.040 0.000 2.086 202 E HA -0.502 nan 4.350 nan 0.000 0.205 202 E C 1.884 178.435 176.600 -0.082 0.000 1.027 202 E CA 3.128 59.491 56.400 -0.061 0.000 0.830 202 E CB -0.776 28.912 29.700 -0.019 0.000 0.751 202 E HN -0.443 7.886 8.360 -0.017 0.021 0.456 203 F N -0.454 119.418 119.950 -0.129 0.000 2.202 203 F HA -0.287 nan 4.527 nan 0.000 0.301 203 F C 1.027 176.672 175.800 -0.260 0.000 1.082 203 F CA 2.979 60.888 58.000 -0.152 0.000 1.313 203 F CB 0.070 39.005 39.000 -0.108 0.000 1.024 203 F HN 0.197 8.510 8.300 0.158 0.082 0.495 204 L N -2.739 118.146 121.223 -0.562 0.000 2.270 204 L HA -0.298 nan 4.340 nan 0.000 0.210 204 L C 1.922 178.240 176.870 -0.920 0.000 1.104 204 L CA 2.667 56.963 54.840 -0.905 0.000 0.804 204 L CB -0.351 41.295 42.059 -0.688 0.000 0.937 204 L HN -0.469 7.496 8.230 -0.258 0.110 0.450 205 V N 0.592 120.251 119.914 -0.425 0.000 2.358 205 V HA -0.510 nan 4.120 nan 0.000 0.246 205 V C 1.903 177.931 176.094 -0.111 0.000 1.047 205 V CA 4.533 66.727 62.300 -0.176 0.000 1.035 205 V CB -1.235 30.448 31.823 -0.234 0.000 0.658 205 V HN 0.054 7.965 8.190 -0.329 0.082 0.452 206 E N -1.175 118.890 120.200 -0.225 0.000 2.049 206 E HA -0.484 nan 4.350 nan 0.000 0.198 206 E C 2.230 178.702 176.600 -0.213 0.000 1.007 206 E CA 3.854 60.154 56.400 -0.166 0.000 0.809 206 E CB -0.062 29.526 29.700 -0.187 0.000 0.749 206 E HN 0.290 8.492 8.360 -0.263 0.000 0.450 207 T N 2.253 116.459 114.554 -0.580 0.000 2.701 207 T HA -0.231 nan 4.350 nan 0.000 0.263 207 T C 2.096 176.343 174.700 -0.756 0.000 1.040 207 T CA 4.661 66.272 62.100 -0.815 0.000 1.147 207 T CB -0.498 67.617 68.868 -1.255 0.000 0.865 207 T HN -0.402 7.385 8.240 -0.756 0.000 0.426 208 F N 0.743 120.406 119.950 -0.478 0.000 2.091 208 F HA -0.376 nan 4.527 nan 0.000 0.299 208 F C 1.700 177.523 175.800 0.038 0.000 1.103 208 F CA 1.473 59.370 58.000 -0.171 0.000 1.228 208 F CB -1.256 37.826 39.000 0.136 0.000 0.984 208 F HN 0.301 7.964 8.300 -0.873 0.113 0.477 209 H N 0.001 119.283 119.070 0.352 0.000 2.319 209 H HA -0.473 nan 4.556 nan 0.000 0.297 209 H C 2.259 177.714 175.328 0.210 0.000 1.097 209 H CA 4.463 60.716 56.048 0.341 0.000 1.285 209 H CB 0.102 30.071 29.762 0.345 0.000 1.368 209 H HN 0.119 8.716 8.280 0.529 0.000 0.495 210 D N -0.157 120.216 120.400 -0.044 0.000 2.084 210 D HA -0.306 nan 4.640 nan 0.000 0.194 210 D C 2.465 178.826 176.300 0.102 0.000 0.990 210 D CA 3.255 57.243 54.000 -0.020 0.000 0.826 210 D CB -0.759 40.052 40.800 0.019 0.000 0.971 210 D HN -0.387 7.899 8.370 0.006 0.087 0.453 211 W N -0.807 120.510 121.300 0.028 0.000 2.321 211 W HA -0.300 nan 4.660 nan 0.000 0.306 211 W C 2.825 179.339 176.519 -0.008 0.000 1.217 211 W CA 2.272 59.637 57.345 0.032 0.000 1.257 211 W CB -0.779 28.735 29.460 0.090 0.000 1.145 211 W HN -0.071 8.078 8.180 -0.052 0.000 0.509 212 I N -2.209 118.482 120.570 0.200 0.000 2.179 212 I HA -0.381 nan 4.170 nan 0.000 0.242 212 I C 1.993 178.086 176.117 -0.040 0.000 1.088 212 I CA 3.369 64.690 61.300 0.034 0.000 1.357 212 I CB 0.132 38.108 38.000 -0.041 0.000 1.051 212 I HN 0.280 8.494 8.210 0.206 0.119 0.409 213 T N -3.155 111.357 114.554 -0.070 0.000 3.467 213 T HA 0.108 nan 4.350 nan 0.000 0.232 213 T C 0.922 175.625 174.700 0.004 0.000 0.876 213 T CA -1.090 60.977 62.100 -0.055 0.000 0.939 213 T CB -2.243 66.575 68.868 -0.084 0.000 1.165 213 T HN -0.060 8.106 8.240 -0.123 0.000 0.615 214 G N 1.114 109.931 108.800 0.030 0.000 2.249 214 G HA2 -0.579 nan 3.960 nan 0.000 0.273 214 G HA3 -0.579 nan 3.960 nan 0.000 0.273 214 G C -0.763 174.183 174.900 0.076 0.000 0.995 214 G CA 0.927 46.055 45.100 0.047 0.000 0.671 214 G HN -0.135 8.077 8.290 0.026 0.094 0.539 215 N N 2.154 120.913 118.700 0.098 0.000 2.402 215 N HA -0.099 nan 4.740 nan 0.000 0.252 215 N C -0.900 174.715 175.510 0.174 0.000 1.118 215 N CA -0.445 52.672 53.050 0.113 0.000 0.945 215 N CB -0.090 38.454 38.487 0.095 0.000 1.147 215 N HN -0.258 8.081 8.380 0.083 0.091 0.495 216 K N 0.698 121.184 120.400 0.143 0.000 3.372 216 K HA -0.457 nan 4.320 nan 0.000 0.272 216 K C -1.611 175.107 176.600 0.196 0.000 1.037 216 K CA 0.916 57.297 56.287 0.156 0.000 0.777 216 K CB -2.642 29.965 32.500 0.179 0.000 1.347 216 K HN 0.125 8.438 8.250 0.105 0.000 0.460 217 R N 0.567 121.120 120.500 0.088 0.000 2.234 217 R HA 0.209 nan 4.340 nan 0.000 0.324 217 R C -1.653 174.530 176.300 -0.194 0.000 1.054 217 R CA -2.452 53.593 56.100 -0.092 0.000 0.912 217 R CB 0.479 30.730 30.300 -0.083 0.000 1.030 217 R HN -0.153 8.156 8.270 0.064 0.000 0.455 218 P HA -0.200 nan 4.420 nan 0.000 0.269 218 P C -1.461 175.707 177.300 -0.221 0.000 1.185 218 P CA 0.384 63.307 63.100 -0.295 0.000 0.769 218 P CB 0.489 31.901 31.700 -0.480 0.000 0.809 219 N N 1.052 119.675 118.700 -0.128 0.000 2.399 219 N HA -0.096 nan 4.740 nan 0.000 0.250 219 N C 0.009 175.447 175.510 -0.121 0.000 1.272 219 N CA 0.272 53.264 53.050 -0.096 0.000 0.928 219 N CB 0.749 39.210 38.487 -0.043 0.000 1.158 219 N HN 0.287 8.612 8.380 -0.093 0.000 0.463 220 S N -0.675 114.968 115.700 -0.096 0.000 2.563 220 S HA -0.162 nan 4.470 nan 0.000 0.284 220 S C 1.399 175.956 174.600 -0.072 0.000 1.331 220 S CA 2.277 60.423 58.200 -0.090 0.000 1.047 220 S CB 0.249 63.411 63.200 -0.064 0.000 0.859 220 S HN 0.136 8.398 8.310 -0.079 0.000 0.514 221 G N 6.766 115.519 108.800 -0.077 0.000 2.189 221 G HA2 -0.358 nan 3.960 nan 0.000 0.267 221 G HA3 -0.358 nan 3.960 nan 0.000 0.267 221 G C -0.273 174.579 174.900 -0.080 0.000 0.975 221 G CA 0.493 45.549 45.100 -0.072 0.000 0.644 221 G HN 0.615 8.766 8.290 -0.080 0.092 0.537 222 S N 0.908 116.550 115.700 -0.097 0.000 2.562 222 S HA -0.091 nan 4.470 nan 0.000 0.281 222 S C -1.043 173.479 174.600 -0.130 0.000 1.333 222 S CA 1.290 59.428 58.200 -0.104 0.000 1.052 222 S CB 0.795 63.913 63.200 -0.137 0.000 0.884 222 S HN -0.738 7.418 8.310 -0.112 0.087 0.506 223 L N 5.449 126.583 121.223 -0.149 0.000 2.337 223 L HA 0.425 nan 4.340 nan 0.000 0.269 223 L C -1.248 175.542 176.870 -0.134 0.000 1.018 223 L CA -1.426 53.314 54.840 -0.166 0.000 0.876 223 L CB 0.213 42.118 42.059 -0.256 0.000 1.236 223 L HN 0.577 8.715 8.230 -0.154 0.000 0.436 224 I N 5.167 125.715 120.570 -0.036 0.000 2.322 224 I HA 0.071 nan 4.170 nan 0.000 0.292 224 I C -1.092 175.060 176.117 0.059 0.000 1.060 224 I CA -2.183 59.142 61.300 0.043 0.000 1.309 224 I CB -1.819 36.300 38.000 0.198 0.000 1.415 224 I HN 0.665 8.874 8.210 -0.003 0.000 0.492 225 Q N 7.592 127.405 119.800 0.022 0.000 2.288 225 Q HA 0.289 nan 4.340 nan 0.000 0.254 225 Q C -1.119 174.932 176.000 0.086 0.000 0.932 225 Q CA -0.008 55.821 55.803 0.043 0.000 0.902 225 Q CB 0.924 29.672 28.738 0.016 0.000 1.203 225 Q HN 0.575 8.738 8.270 -0.019 0.096 0.415 226 V N 4.920 124.895 119.914 0.102 0.000 2.304 226 V HA 0.582 nan 4.120 nan 0.000 0.278 226 V C -1.917 174.227 176.094 0.084 0.000 1.018 226 V CA -0.839 61.536 62.300 0.125 0.000 0.814 226 V CB 0.159 32.082 31.823 0.167 0.000 1.021 226 V HN 0.062 8.308 8.190 0.093 0.000 0.440 227 V N 4.398 124.345 119.914 0.056 0.000 2.443 227 V HA 0.562 nan 4.120 nan 0.000 0.293 227 V C -0.812 175.271 176.094 -0.018 0.000 1.021 227 V CA -2.185 60.132 62.300 0.028 0.000 0.848 227 V CB 1.781 33.622 31.823 0.030 0.000 0.998 227 V HN 0.186 8.413 8.190 0.062 0.000 0.424 228 T N 8.263 122.806 114.554 -0.018 0.000 2.762 228 T HA 0.379 nan 4.350 nan 0.000 0.303 228 T C -0.310 174.379 174.700 -0.019 0.000 0.977 228 T CA -0.050 62.017 62.100 -0.054 0.000 0.961 228 T CB -0.069 68.779 68.868 -0.033 0.000 0.944 228 T HN 0.445 8.696 8.240 0.017 0.000 0.481 229 T N 6.666 121.198 114.554 -0.036 0.000 2.756 229 T HA 0.261 nan 4.350 nan 0.000 0.290 229 T C -0.711 173.971 174.700 -0.031 0.000 0.985 229 T CA -1.484 60.605 62.100 -0.020 0.000 0.955 229 T CB 0.550 69.409 68.868 -0.014 0.000 0.930 229 T HN -0.028 8.177 8.240 -0.059 0.000 0.451 230 D N 6.567 126.954 120.400 -0.022 0.000 2.802 230 D HA -0.518 nan 4.640 nan 0.000 0.229 230 D C 0.441 176.719 176.300 -0.037 0.000 1.203 230 D CA 0.860 54.843 54.000 -0.029 0.000 0.712 230 D CB -2.108 38.674 40.800 -0.030 0.000 0.973 230 D HN 0.770 9.135 8.370 -0.008 0.000 0.407 231 G N -3.954 104.820 108.800 -0.042 0.000 2.213 231 G HA2 -0.477 nan 3.960 nan 0.000 0.236 231 G HA3 -0.477 nan 3.960 nan 0.000 0.236 231 G C -1.143 173.705 174.900 -0.086 0.000 0.991 231 G CA 0.037 45.104 45.100 -0.054 0.000 0.629 231 G HN 0.051 8.321 8.290 -0.034 0.000 0.517 232 K N 2.113 122.452 120.400 -0.102 0.000 2.259 232 K HA 0.382 nan 4.320 nan 0.000 0.249 232 K C -2.001 174.460 176.600 -0.231 0.000 0.942 232 K CA -1.729 54.466 56.287 -0.154 0.000 0.816 232 K CB 2.196 34.633 32.500 -0.104 0.000 1.155 232 K HN -0.305 7.843 8.250 -0.080 0.055 0.428 233 T N 3.214 117.513 114.554 -0.424 0.000 2.864 233 T HA 0.259 nan 4.350 nan 0.000 0.299 233 T C -1.120 173.316 174.700 -0.440 0.000 1.011 233 T CA -0.223 61.560 62.100 -0.529 0.000 0.975 233 T CB 0.986 69.272 68.868 -0.969 0.000 0.962 233 T HN 0.253 8.207 8.240 -0.477 0.000 0.448 234 E N 6.448 126.549 120.200 -0.166 0.000 2.197 234 E HA 0.377 nan 4.350 nan 0.000 0.281 234 E C -1.159 175.481 176.600 0.066 0.000 0.995 234 E CA -1.568 54.817 56.400 -0.026 0.000 0.808 234 E CB 2.396 32.091 29.700 -0.009 0.000 1.093 234 E HN 0.667 8.867 8.360 -0.135 0.079 0.394 235 L N 4.061 125.372 121.223 0.146 0.000 2.260 235 L HA 0.393 nan 4.340 nan 0.000 0.289 235 L C -0.357 176.578 176.870 0.109 0.000 1.057 235 L CA -0.029 54.916 54.840 0.176 0.000 0.811 235 L CB -0.361 41.854 42.059 0.261 0.000 1.184 235 L HN 0.423 8.750 8.230 0.162 0.000 0.429 236 T N 2.613 117.206 114.554 0.065 0.000 2.879 236 T HA 0.472 nan 4.350 nan 0.000 0.290 236 T C -2.361 172.310 174.700 -0.049 0.000 0.993 236 T CA -3.329 58.780 62.100 0.016 0.000 0.975 236 T CB 0.594 69.467 68.868 0.007 0.000 0.981 236 T HN 0.602 8.883 8.240 0.068 0.000 0.439 237 P HA -0.205 nan 4.420 nan 0.000 0.259 237 P C -1.849 175.171 177.300 -0.467 0.000 1.163 237 P CA 0.458 63.364 63.100 -0.323 0.000 0.760 237 P CB 0.096 31.547 31.700 -0.417 0.000 0.762 238 A N 4.605 127.158 122.820 -0.445 0.000 2.294 238 A HA 0.316 nan 4.320 nan 0.000 0.330 238 A C -2.047 175.236 177.584 -0.501 0.000 1.133 238 A CA -0.805 51.014 52.037 -0.365 0.000 0.836 238 A CB 2.708 21.597 19.000 -0.185 0.000 1.190 238 A HN 0.487 8.315 8.150 -0.365 0.104 0.492 239 Y N -2.483 117.845 120.300 0.047 0.000 2.477 239 Y HA 0.289 nan 4.550 nan 0.000 0.347 239 Y C -0.272 175.738 175.900 0.184 0.000 0.981 239 Y CA -1.579 56.570 58.100 0.081 0.000 1.033 239 Y CB 2.069 40.567 38.460 0.062 0.000 1.245 239 Y HN -0.108 8.195 8.280 0.037 0.000 0.455 240 F N 0.000 120.044 119.950 0.156 0.000 2.286 240 F HA 0.000 nan 4.527 nan 0.000 0.279 240 F CA 0.000 58.053 58.000 0.088 0.000 1.383 240 F CB 0.000 39.041 39.000 0.069 0.000 1.145 240 F HN 0.000 8.573 8.300 0.454 0.000 0.574