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 1d6e_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHVIIQAEFY LNPDQSGEFM FDFDGDEIFH VDMAKKETVW RLEEFGRFAS DATA SEQUENCE FEAQGALANI AVDKANLEIM TKRSNYTPIT NVPPEVTVLT NSPVELREPN DATA SEQUENCE VLIcFIDKFT PPVVNVTWLR NGKPVTTGVS ETVFLPREDH LFRKFHYLPF DATA SEQUENCE LPSTEDVYDc RVEHWGLDEP LLKHWEF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.184 176.600 -0.693 0.000 1.382 4 E CA 0.000 56.120 56.400 -0.467 0.000 0.976 4 E CB 0.000 29.507 29.700 -0.321 0.000 0.812 5 H N -0.123 118.907 119.070 -0.067 0.000 2.747 5 H HA 0.667 5.224 4.556 0.001 0.000 0.371 5 H C -1.070 174.184 175.328 -0.124 0.000 1.161 5 H CA -0.819 55.141 56.048 -0.148 0.000 1.167 5 H CB 2.459 32.177 29.762 -0.073 0.000 1.732 5 H HN -0.065 nan 8.280 nan 0.000 0.544 6 V N 2.965 122.831 119.914 -0.080 0.000 2.686 6 V HA 0.336 4.457 4.120 0.001 0.000 0.306 6 V C -0.555 175.519 176.094 -0.034 0.000 1.065 6 V CA -0.584 61.684 62.300 -0.052 0.000 0.894 6 V CB 1.950 33.724 31.823 -0.081 0.000 1.004 6 V HN 0.607 nan 8.190 nan 0.000 0.424 7 I N 5.403 126.005 120.570 0.053 0.000 2.406 7 I HA 0.555 4.725 4.170 0.001 0.000 0.290 7 I C -0.883 175.202 176.117 -0.054 0.000 0.999 7 I CA -0.409 60.950 61.300 0.098 0.000 1.124 7 I CB 1.833 39.953 38.000 0.201 0.000 1.289 7 I HN 0.442 nan 8.210 nan 0.000 0.441 8 I N 5.809 126.294 120.570 -0.142 0.000 2.465 8 I HA 0.273 4.444 4.170 0.001 0.000 0.291 8 I C -0.305 175.476 176.117 -0.559 0.000 1.014 8 I CA -0.586 60.554 61.300 -0.266 0.000 1.093 8 I CB 2.040 39.940 38.000 -0.165 0.000 1.267 8 I HN 0.553 nan 8.210 nan 0.000 0.431 9 Q N 5.787 125.158 119.800 -0.715 0.000 2.421 9 Q HA 0.638 4.978 4.340 0.001 0.000 0.242 9 Q C -1.026 174.623 176.000 -0.585 0.000 1.024 9 Q CA -0.570 54.607 55.803 -1.044 0.000 0.891 9 Q CB 1.290 29.436 28.738 -0.988 0.000 1.222 9 Q HN 0.801 nan 8.270 nan 0.000 0.483 10 A N 4.632 127.152 122.820 -0.499 0.000 2.305 10 A HA 0.620 4.940 4.320 0.001 0.000 0.322 10 A C -0.899 176.533 177.584 -0.253 0.000 1.187 10 A CA -0.489 51.391 52.037 -0.262 0.000 0.825 10 A CB 0.958 19.894 19.000 -0.107 0.000 1.164 10 A HN 0.860 nan 8.150 nan 0.000 0.498 11 E N 0.132 120.281 120.200 -0.085 0.000 2.393 11 E HA 0.717 5.068 4.350 0.001 0.000 0.273 11 E C -1.423 175.290 176.600 0.189 0.000 0.918 11 E CA -0.533 55.863 56.400 -0.006 0.000 0.773 11 E CB 2.539 32.270 29.700 0.052 0.000 1.275 11 E HN 0.748 nan 8.360 nan 0.000 0.451 12 F N -0.489 119.542 119.950 0.136 0.000 2.708 12 F HA 0.583 5.110 4.527 0.001 0.000 0.309 12 F C -2.356 173.542 175.800 0.163 0.000 1.120 12 F CA -1.088 56.995 58.000 0.138 0.000 0.978 12 F CB 0.783 39.861 39.000 0.130 0.000 1.283 12 F HN 0.493 nan 8.300 nan 0.000 0.439 13 Y N 3.596 124.166 120.300 0.450 0.000 2.477 13 Y HA 0.789 5.339 4.550 0.001 0.000 0.347 13 Y C -2.079 173.999 175.900 0.297 0.000 0.981 13 Y CA -1.360 56.925 58.100 0.307 0.000 1.033 13 Y CB 1.968 40.523 38.460 0.158 0.000 1.245 13 Y HN 0.961 nan 8.280 nan 0.000 0.455 14 L N 6.267 127.302 121.223 -0.313 0.000 2.381 14 L HA 0.576 4.916 4.340 0.001 0.000 0.274 14 L C -1.636 175.146 176.870 -0.146 0.000 0.988 14 L CA -0.372 54.392 54.840 -0.127 0.000 0.824 14 L CB 1.429 43.419 42.059 -0.115 0.000 1.263 14 L HN 0.693 nan 8.230 nan 0.000 0.410 15 N N 4.790 123.527 118.700 0.062 0.000 2.370 15 N HA 0.589 5.329 4.740 0.001 0.000 0.303 15 N C -2.103 173.441 175.510 0.057 0.000 1.103 15 N CA -1.204 51.912 53.050 0.109 0.000 0.848 15 N CB 2.013 40.609 38.487 0.182 0.000 1.235 15 N HN 0.484 nan 8.380 nan 0.000 0.496 16 P HA 0.211 nan 4.420 nan 0.000 0.261 16 P C -0.484 176.844 177.300 0.046 0.000 1.352 16 P CA 0.172 63.308 63.100 0.060 0.000 0.891 16 P CB 0.482 32.205 31.700 0.038 0.000 1.383 17 D N 0.851 121.265 120.400 0.022 0.000 2.218 17 D HA -0.133 4.507 4.640 0.001 0.000 0.204 17 D C 0.522 176.813 176.300 -0.015 0.000 0.976 17 D CA 0.779 54.787 54.000 0.013 0.000 0.853 17 D CB -0.366 40.441 40.800 0.012 0.000 0.939 17 D HN 0.188 nan 8.370 nan 0.000 0.481 18 Q N -0.623 119.132 119.800 -0.076 0.000 2.470 18 Q HA -0.152 4.188 4.340 0.001 0.000 0.294 18 Q C -0.956 174.941 176.000 -0.172 0.000 1.356 18 Q CA 0.474 56.240 55.803 -0.061 0.000 0.805 18 Q CB -2.003 26.814 28.738 0.131 0.000 1.157 18 Q HN 0.443 nan 8.270 nan 0.000 0.431 19 S N -1.877 113.587 115.700 -0.394 0.000 2.570 19 S HA 0.956 5.426 4.470 0.001 0.000 0.286 19 S C 0.119 174.524 174.600 -0.325 0.000 1.099 19 S CA -0.235 57.839 58.200 -0.210 0.000 0.913 19 S CB 2.840 66.009 63.200 -0.051 0.000 1.085 19 S HN 0.437 nan 8.310 nan 0.000 0.480 20 G N -0.320 108.380 108.800 -0.167 0.000 2.866 20 G HA2 0.699 4.660 3.960 0.001 0.000 0.289 20 G HA3 0.699 4.660 3.960 0.001 0.000 0.289 20 G C -1.851 172.780 174.900 -0.449 0.000 1.396 20 G CA -0.761 44.180 45.100 -0.266 0.000 0.848 20 G HN 0.894 nan 8.290 nan 0.000 0.515 21 E N -1.319 118.461 120.200 -0.701 0.000 2.372 21 E HA 0.595 4.946 4.350 0.001 0.000 0.279 21 E C -2.280 174.234 176.600 -0.143 0.000 0.946 21 E CA -0.813 55.304 56.400 -0.471 0.000 0.769 21 E CB 2.687 31.902 29.700 -0.808 0.000 1.230 21 E HN 0.370 nan 8.360 nan 0.000 0.442 22 F N 4.955 124.859 119.950 -0.077 0.000 2.585 22 F HA 0.528 5.055 4.527 0.001 0.000 0.319 22 F C -1.491 174.329 175.800 0.034 0.000 1.165 22 F CA -0.520 57.489 58.000 0.015 0.000 0.949 22 F CB 1.227 40.289 39.000 0.104 0.000 1.218 22 F HN 0.552 nan 8.300 nan 0.000 0.453 23 M N 4.393 123.785 119.600 -0.347 0.000 2.644 23 M HA 0.650 5.130 4.480 0.001 0.000 0.273 23 M C -2.379 173.644 176.300 -0.462 0.000 1.253 23 M CA -0.634 54.490 55.300 -0.293 0.000 0.852 23 M CB 1.813 34.368 32.600 -0.076 0.000 1.708 23 M HN 0.290 nan 8.290 nan 0.000 0.471 24 F N 1.020 120.477 119.950 -0.821 0.000 2.482 24 F HA 0.670 5.198 4.527 0.001 0.000 0.331 24 F C -0.537 175.094 175.800 -0.282 0.000 1.115 24 F CA -0.326 57.318 58.000 -0.594 0.000 0.955 24 F CB 1.449 39.985 39.000 -0.773 0.000 1.136 24 F HN 0.721 nan 8.300 nan 0.000 0.452 25 D N 3.400 123.767 120.400 -0.055 0.000 2.498 25 D HA 0.257 4.897 4.640 0.001 0.000 0.247 25 D C -1.798 174.589 176.300 0.145 0.000 1.070 25 D CA -0.281 53.748 54.000 0.049 0.000 0.842 25 D CB 1.829 42.624 40.800 -0.007 0.000 1.361 25 D HN 0.333 nan 8.370 nan 0.000 0.484 26 F N 3.369 123.341 119.950 0.037 0.000 2.496 26 F HA 0.235 4.763 4.527 0.001 0.000 0.341 26 F C -0.214 175.618 175.800 0.054 0.000 1.134 26 F CA -0.719 57.304 58.000 0.038 0.000 0.968 26 F CB 0.704 39.716 39.000 0.021 0.000 1.205 26 F HN 0.261 nan 8.300 nan 0.000 0.436 27 D N 4.544 124.654 120.400 -0.485 0.000 2.737 27 D HA -0.188 4.452 4.640 0.001 0.000 0.233 27 D C 1.252 177.491 176.300 -0.102 0.000 1.155 27 D CA 1.931 55.719 54.000 -0.354 0.000 0.667 27 D CB -1.125 39.375 40.800 -0.501 0.000 1.060 27 D HN 1.269 nan 8.370 nan 0.000 0.427 28 G N -1.116 107.670 108.800 -0.024 0.000 2.194 28 G HA2 -0.254 3.707 3.960 0.001 0.000 0.236 28 G HA3 -0.254 3.707 3.960 0.001 0.000 0.236 28 G C -0.160 174.809 174.900 0.116 0.000 0.987 28 G CA 0.222 45.353 45.100 0.052 0.000 0.635 28 G HN 0.445 nan 8.290 nan 0.000 0.520 29 D N 0.596 121.079 120.400 0.139 0.000 2.248 29 D HA 0.412 5.052 4.640 0.001 0.000 0.246 29 D C -0.047 176.379 176.300 0.209 0.000 1.027 29 D CA -0.395 53.714 54.000 0.182 0.000 0.853 29 D CB 1.555 42.481 40.800 0.209 0.000 1.243 29 D HN 0.380 nan 8.370 nan 0.000 0.462 30 E N 2.395 122.719 120.200 0.206 0.000 2.257 30 E HA 0.075 4.426 4.350 0.001 0.000 0.278 30 E C 0.751 177.527 176.600 0.293 0.000 1.049 30 E CA -0.239 56.284 56.400 0.205 0.000 0.876 30 E CB 0.661 30.484 29.700 0.205 0.000 1.035 30 E HN 0.425 nan 8.360 nan 0.000 0.419 31 I N 4.923 125.644 120.570 0.253 0.000 2.339 31 I HA 0.019 4.189 4.170 0.001 0.000 0.245 31 I C 0.589 177.045 176.117 0.565 0.000 1.096 31 I CA 0.624 62.165 61.300 0.402 0.000 1.408 31 I CB -0.102 38.081 38.000 0.305 0.000 1.092 31 I HN 0.472 nan 8.210 nan 0.000 0.423 32 F N -0.162 119.913 119.950 0.207 0.000 2.858 32 F HA 0.506 5.033 4.527 0.001 0.000 0.319 32 F C -1.026 174.803 175.800 0.048 0.000 1.166 32 F CA -1.279 56.727 58.000 0.010 0.000 0.899 32 F CB 0.844 39.557 39.000 -0.479 0.000 1.332 32 F HN -0.011 nan 8.300 nan 0.000 0.461 33 H N -0.660 118.535 119.070 0.209 0.000 2.985 33 H HA 0.793 5.349 4.556 0.001 0.000 0.360 33 H C -2.049 173.458 175.328 0.297 0.000 1.221 33 H CA -1.194 54.955 56.048 0.168 0.000 1.121 33 H CB 1.422 31.242 29.762 0.098 0.000 1.854 33 H HN 0.696 nan 8.280 nan 0.000 0.551 34 V N 1.760 121.888 119.914 0.356 0.000 2.394 34 V HA 0.058 4.179 4.120 0.001 0.000 0.282 34 V C 0.224 176.432 176.094 0.189 0.000 1.031 34 V CA -0.515 61.908 62.300 0.204 0.000 0.881 34 V CB 1.241 33.201 31.823 0.228 0.000 0.982 34 V HN 0.755 nan 8.190 nan 0.000 0.451 35 D N 4.824 125.274 120.400 0.083 0.000 2.365 35 D HA 0.211 4.851 4.640 0.001 0.000 0.237 35 D C 0.858 177.203 176.300 0.075 0.000 1.190 35 D CA -0.146 53.919 54.000 0.108 0.000 0.867 35 D CB 1.346 42.184 40.800 0.064 0.000 1.050 35 D HN 0.500 nan 8.370 nan 0.000 0.491 36 M N 2.637 122.289 119.600 0.086 0.000 2.557 36 M HA -0.066 4.414 4.480 0.001 0.000 0.259 36 M C 1.778 178.107 176.300 0.047 0.000 1.086 36 M CA 0.645 55.981 55.300 0.061 0.000 1.096 36 M CB 0.278 32.921 32.600 0.071 0.000 1.424 36 M HN 0.461 nan 8.290 nan 0.000 0.488 37 A N 0.291 123.142 122.820 0.051 0.000 1.911 37 A HA -0.004 4.316 4.320 0.001 0.000 0.212 37 A C 2.008 179.610 177.584 0.030 0.000 1.189 37 A CA 0.868 52.930 52.037 0.042 0.000 0.639 37 A CB -0.077 18.952 19.000 0.047 0.000 0.839 37 A HN 0.337 nan 8.150 nan 0.000 0.449 38 K N -0.435 119.983 120.400 0.029 0.000 2.400 38 K HA 0.087 4.408 4.320 0.001 0.000 0.194 38 K C -0.420 176.182 176.600 0.004 0.000 1.033 38 K CA 0.262 56.559 56.287 0.017 0.000 1.021 38 K CB 0.094 32.604 32.500 0.018 0.000 0.808 38 K HN 0.358 nan 8.250 nan 0.000 0.505 39 K N 1.920 122.323 120.400 0.005 0.000 3.150 39 K HA -0.210 4.110 4.320 0.001 0.000 0.267 39 K C -0.792 175.792 176.600 -0.028 0.000 1.028 39 K CA 0.978 57.258 56.287 -0.012 0.000 0.753 39 K CB -1.546 30.943 32.500 -0.019 0.000 1.288 39 K HN 0.535 nan 8.250 nan 0.000 0.473 40 E N -1.418 118.765 120.200 -0.028 0.000 2.408 40 E HA 0.415 4.765 4.350 0.001 0.000 0.275 40 E C -0.943 175.598 176.600 -0.099 0.000 0.935 40 E CA -1.177 55.190 56.400 -0.054 0.000 0.775 40 E CB 1.515 31.192 29.700 -0.039 0.000 1.277 40 E HN -0.026 nan 8.360 nan 0.000 0.455 41 T N 1.225 115.673 114.554 -0.177 0.000 2.761 41 T HA 0.266 4.616 4.350 0.001 0.000 0.296 41 T C -0.256 174.161 174.700 -0.472 0.000 0.934 41 T CA -0.467 61.387 62.100 -0.410 0.000 1.091 41 T CB 0.660 69.103 68.868 -0.707 0.000 0.896 41 T HN 0.293 nan 8.240 nan 0.000 0.515 42 V N 4.681 124.307 119.914 -0.479 0.000 2.311 42 V HA 0.282 4.403 4.120 0.001 0.000 0.275 42 V C -0.443 175.490 176.094 -0.267 0.000 1.022 42 V CA -1.171 60.910 62.300 -0.365 0.000 0.830 42 V CB 0.108 31.627 31.823 -0.506 0.000 1.012 42 V HN 0.839 nan 8.190 nan 0.000 0.452 43 W N 3.736 125.066 121.300 0.050 0.000 2.261 43 W HA 0.472 5.132 4.660 0.001 0.000 0.323 43 W C 1.489 178.082 176.519 0.124 0.000 1.243 43 W CA -0.588 56.863 57.345 0.177 0.000 1.210 43 W CB 0.503 30.064 29.460 0.168 0.000 1.149 43 W HN 0.430 nan 8.180 nan 0.000 0.562 44 R N 1.583 122.346 120.500 0.438 0.000 2.081 44 R HA 0.019 4.360 4.340 0.001 0.000 0.235 44 R C -0.048 176.241 176.300 -0.019 0.000 1.131 44 R CA 1.497 57.732 56.100 0.226 0.000 0.960 44 R CB -0.434 30.041 30.300 0.292 0.000 0.856 44 R HN 0.528 nan 8.270 nan 0.000 0.436 45 L N 0.333 121.372 121.223 -0.307 0.000 2.362 45 L HA 0.303 4.644 4.340 0.001 0.000 0.275 45 L C 0.914 177.560 176.870 -0.374 0.000 0.998 45 L CA -0.749 53.766 54.840 -0.542 0.000 0.820 45 L CB 2.192 43.592 42.059 -1.098 0.000 1.270 45 L HN 0.135 nan 8.230 nan 0.000 0.415 46 E N 1.715 121.799 120.200 -0.192 0.000 2.049 46 E HA -0.265 4.085 4.350 0.001 0.000 0.198 46 E C 1.537 178.041 176.600 -0.160 0.000 1.007 46 E CA 1.935 58.272 56.400 -0.105 0.000 0.809 46 E CB 0.092 29.741 29.700 -0.084 0.000 0.749 46 E HN 0.739 nan 8.360 nan 0.000 0.450 47 E N 1.122 121.227 120.200 -0.158 0.000 2.219 47 E HA -0.231 4.120 4.350 0.001 0.000 0.198 47 E C 1.900 178.550 176.600 0.084 0.000 0.998 47 E CA 1.151 57.521 56.400 -0.051 0.000 0.818 47 E CB -0.752 29.017 29.700 0.115 0.000 0.741 47 E HN 0.451 nan 8.360 nan 0.000 0.477 48 F N 1.618 121.505 119.950 -0.105 0.000 2.161 48 F HA -0.091 4.437 4.527 0.001 0.000 0.300 48 F C 2.649 177.910 175.800 -0.898 0.000 1.089 48 F CA 0.473 58.317 58.000 -0.259 0.000 1.282 48 F CB -0.338 38.562 39.000 -0.168 0.000 1.010 48 F HN 0.210 nan 8.300 nan 0.000 0.485 49 G N 0.255 108.469 108.800 -0.977 0.000 2.470 49 G HA2 -0.210 3.751 3.960 0.001 0.000 0.220 49 G HA3 -0.210 3.751 3.960 0.001 0.000 0.220 49 G C 1.571 176.102 174.900 -0.616 0.000 1.121 49 G CA 0.156 44.548 45.100 -1.181 0.000 0.766 49 G HN 0.288 nan 8.290 nan 0.000 0.553 50 R N -0.854 119.287 120.500 -0.598 0.000 2.299 50 R HA 0.177 4.518 4.340 0.001 0.000 0.197 50 R C 1.179 177.003 176.300 -0.793 0.000 0.971 50 R CA 0.314 56.007 56.100 -0.678 0.000 1.030 50 R CB -0.057 29.762 30.300 -0.802 0.000 0.932 50 R HN 0.501 nan 8.270 nan 0.000 0.477 51 F N -0.645 119.152 119.950 -0.255 0.000 2.712 51 F HA 0.375 4.903 4.527 0.001 0.000 0.297 51 F C 0.938 176.618 175.800 -0.200 0.000 1.114 51 F CA -0.439 57.442 58.000 -0.198 0.000 1.305 51 F CB 0.531 39.420 39.000 -0.184 0.000 1.086 51 F HN -0.125 nan 8.300 nan 0.000 0.599 52 A N -0.208 122.523 122.820 -0.148 0.000 2.564 52 A HA 0.810 5.130 4.320 0.001 0.000 0.288 52 A C -0.693 176.885 177.584 -0.010 0.000 1.164 52 A CA -0.230 51.764 52.037 -0.071 0.000 0.712 52 A CB 1.083 20.070 19.000 -0.023 0.000 1.303 52 A HN 0.045 nan 8.150 nan 0.000 0.418 53 S N -0.884 114.920 115.700 0.173 0.000 2.618 53 S HA 0.867 5.338 4.470 0.001 0.000 0.277 53 S C -1.216 173.547 174.600 0.271 0.000 1.138 53 S CA -0.546 57.809 58.200 0.258 0.000 0.844 53 S CB 1.633 64.892 63.200 0.098 0.000 1.127 53 S HN 1.774 nan 8.310 nan 0.000 0.474 54 F N 0.627 120.547 119.950 -0.051 0.000 2.604 54 F HA 0.454 4.981 4.527 0.001 0.000 0.316 54 F C -1.115 174.563 175.800 -0.204 0.000 1.136 54 F CA -0.513 57.349 58.000 -0.230 0.000 0.989 54 F CB 1.756 40.364 39.000 -0.654 0.000 1.258 54 F HN 0.640 nan 8.300 nan 0.000 0.451 55 E N 4.879 124.534 120.200 -0.909 0.000 1.865 55 E HA 0.290 4.640 4.350 0.001 0.000 0.269 55 E C 0.845 176.988 176.600 -0.762 0.000 1.177 55 E CA 0.300 56.317 56.400 -0.638 0.000 0.932 55 E CB 1.211 30.620 29.700 -0.484 0.000 1.066 55 E HN 0.781 nan 8.360 nan 0.000 0.405 56 A N 3.706 126.316 122.820 -0.350 0.000 1.948 56 A HA -0.293 4.028 4.320 0.001 0.000 0.220 56 A C 1.971 179.457 177.584 -0.164 0.000 1.177 56 A CA 1.546 53.510 52.037 -0.121 0.000 0.636 56 A CB -0.167 18.803 19.000 -0.049 0.000 0.815 56 A HN 0.509 nan 8.150 nan 0.000 0.449 57 Q N -0.825 118.870 119.800 -0.176 0.000 2.234 57 Q HA -0.104 4.237 4.340 0.001 0.000 0.206 57 Q C 2.042 177.945 176.000 -0.162 0.000 0.980 57 Q CA 1.320 57.041 55.803 -0.137 0.000 0.869 57 Q CB -0.511 28.160 28.738 -0.112 0.000 0.912 57 Q HN 0.712 nan 8.270 nan 0.000 0.436 58 G N 0.025 108.683 108.800 -0.237 0.000 2.448 58 G HA2 -0.246 3.714 3.960 0.001 0.000 0.219 58 G HA3 -0.246 3.714 3.960 0.001 0.000 0.219 58 G C 1.393 176.174 174.900 -0.199 0.000 1.127 58 G CA 0.731 45.710 45.100 -0.201 0.000 0.766 58 G HN 0.448 nan 8.290 nan 0.000 0.552 59 A N 0.615 123.231 122.820 -0.340 0.000 1.908 59 A HA 0.027 4.347 4.320 0.001 0.000 0.218 59 A C 2.293 179.752 177.584 -0.207 0.000 1.181 59 A CA 1.400 53.074 52.037 -0.604 0.000 0.627 59 A CB -0.365 18.108 19.000 -0.878 0.000 0.818 59 A HN 0.286 nan 8.150 nan 0.000 0.445 60 L N -0.375 120.780 121.223 -0.114 0.000 2.127 60 L HA -0.163 4.177 4.340 0.001 0.000 0.211 60 L C 2.942 179.810 176.870 -0.004 0.000 1.089 60 L CA 1.746 56.570 54.840 -0.027 0.000 0.757 60 L CB -1.251 40.794 42.059 -0.022 0.000 0.899 60 L HN 0.422 nan 8.230 nan 0.000 0.434 61 A N -0.568 122.241 122.820 -0.018 0.000 1.902 61 A HA -0.219 4.101 4.320 0.001 0.000 0.217 61 A C 2.202 179.809 177.584 0.038 0.000 1.181 61 A CA 1.892 53.931 52.037 0.005 0.000 0.623 61 A CB -0.589 18.411 19.000 -0.001 0.000 0.818 61 A HN 0.448 nan 8.150 nan 0.000 0.443 62 N N 0.033 118.777 118.700 0.073 0.000 2.142 62 N HA -0.073 4.668 4.740 0.001 0.000 0.186 62 N C 1.491 177.081 175.510 0.134 0.000 1.023 62 N CA 1.221 54.355 53.050 0.140 0.000 0.852 62 N CB -0.275 38.380 38.487 0.280 0.000 0.998 62 N HN 0.365 nan 8.380 nan 0.000 0.424 63 I N 0.914 121.566 120.570 0.137 0.000 2.286 63 I HA -0.149 4.021 4.170 0.001 0.000 0.248 63 I C 2.134 178.275 176.117 0.041 0.000 1.115 63 I CA 0.741 62.126 61.300 0.143 0.000 1.392 63 I CB -1.490 36.612 38.000 0.169 0.000 1.065 63 I HN 0.040 nan 8.210 nan 0.000 0.418 64 A N 0.572 123.397 122.820 0.010 0.000 1.902 64 A HA -0.133 4.188 4.320 0.001 0.000 0.217 64 A C 2.536 180.078 177.584 -0.069 0.000 1.181 64 A CA 1.685 53.691 52.037 -0.051 0.000 0.623 64 A CB -0.912 18.074 19.000 -0.024 0.000 0.818 64 A HN 0.245 nan 8.150 nan 0.000 0.443 65 V N 0.655 120.558 119.914 -0.019 0.000 2.427 65 V HA -0.221 3.899 4.120 0.001 0.000 0.248 65 V C 2.080 178.162 176.094 -0.020 0.000 1.051 65 V CA 2.196 64.489 62.300 -0.012 0.000 1.048 65 V CB -0.791 31.044 31.823 0.021 0.000 0.666 65 V HN 0.493 nan 8.190 nan 0.000 0.456 66 D N -0.017 120.384 120.400 0.001 0.000 2.144 66 D HA -0.183 4.457 4.640 0.001 0.000 0.199 66 D C 2.150 178.412 176.300 -0.063 0.000 0.984 66 D CA 1.340 55.355 54.000 0.025 0.000 0.834 66 D CB -0.178 40.695 40.800 0.122 0.000 0.955 66 D HN 0.420 nan 8.370 nan 0.000 0.465 67 K N 0.651 120.888 120.400 -0.273 0.000 2.097 67 K HA -0.065 4.255 4.320 0.001 0.000 0.205 67 K C 1.998 178.458 176.600 -0.233 0.000 1.050 67 K CA 1.130 57.095 56.287 -0.536 0.000 0.938 67 K CB 0.009 31.928 32.500 -0.969 0.000 0.718 67 K HN 0.012 nan 8.250 nan 0.000 0.442 68 A N 1.581 124.309 122.820 -0.154 0.000 1.902 68 A HA -0.180 4.140 4.320 0.001 0.000 0.217 68 A C 1.754 179.306 177.584 -0.053 0.000 1.181 68 A CA 1.765 53.751 52.037 -0.084 0.000 0.623 68 A CB -0.598 18.367 19.000 -0.059 0.000 0.818 68 A HN 0.379 nan 8.150 nan 0.000 0.443 69 N N -0.324 118.353 118.700 -0.039 0.000 2.244 69 N HA -0.100 4.641 4.740 0.001 0.000 0.183 69 N C 1.531 177.032 175.510 -0.016 0.000 1.016 69 N CA 1.252 54.290 53.050 -0.019 0.000 0.866 69 N CB -0.526 37.960 38.487 -0.002 0.000 0.980 69 N HN 0.418 nan 8.380 nan 0.000 0.430 70 L N 1.654 122.873 121.223 -0.007 0.000 2.046 70 L HA -0.094 4.247 4.340 0.001 0.000 0.208 70 L C 2.015 178.882 176.870 -0.007 0.000 1.077 70 L CA 1.752 56.604 54.840 0.021 0.000 0.747 70 L CB -0.703 41.408 42.059 0.086 0.000 0.896 70 L HN -0.037 nan 8.230 nan 0.000 0.432 71 E N -0.166 120.020 120.200 -0.022 0.000 2.058 71 E HA -0.217 4.133 4.350 0.001 0.000 0.194 71 E C 2.152 178.719 176.600 -0.055 0.000 0.997 71 E CA 1.993 58.378 56.400 -0.026 0.000 0.801 71 E CB -0.297 29.388 29.700 -0.025 0.000 0.746 71 E HN 0.600 nan 8.360 nan 0.000 0.450 72 I N -0.278 120.262 120.570 -0.050 0.000 2.252 72 I HA -0.246 3.925 4.170 0.001 0.000 0.245 72 I C 1.987 178.056 176.117 -0.080 0.000 1.102 72 I CA 0.734 61.999 61.300 -0.058 0.000 1.385 72 I CB -0.226 37.751 38.000 -0.038 0.000 1.064 72 I HN 0.199 nan 8.210 nan 0.000 0.414 73 M N -0.112 119.448 119.600 -0.066 0.000 2.319 73 M HA -0.099 4.382 4.480 0.001 0.000 0.265 73 M C 2.356 178.584 176.300 -0.120 0.000 1.068 73 M CA 1.553 56.810 55.300 -0.072 0.000 1.118 73 M CB -1.541 31.036 32.600 -0.039 0.000 1.395 73 M HN 0.189 nan 8.290 nan 0.000 0.435 74 T N 0.851 115.318 114.554 -0.145 0.000 2.746 74 T HA -0.134 4.216 4.350 0.001 0.000 0.267 74 T C 1.983 176.363 174.700 -0.532 0.000 1.039 74 T CA 1.266 63.220 62.100 -0.244 0.000 1.142 74 T CB 0.016 68.777 68.868 -0.179 0.000 0.866 74 T HN 0.397 nan 8.240 nan 0.000 0.444 75 K N 0.673 120.779 120.400 -0.489 0.000 2.007 75 K HA 0.065 4.385 4.320 0.001 0.000 0.206 75 K C 2.652 179.081 176.600 -0.285 0.000 1.047 75 K CA 0.771 56.730 56.287 -0.547 0.000 0.937 75 K CB -0.145 32.200 32.500 -0.260 0.000 0.718 75 K HN 0.200 nan 8.250 nan 0.000 0.438 76 R N 0.937 121.336 120.500 -0.168 0.000 2.103 76 R HA -0.127 4.213 4.340 0.001 0.000 0.242 76 R C 2.411 178.661 176.300 -0.084 0.000 1.142 76 R CA 1.941 57.984 56.100 -0.095 0.000 0.960 76 R CB -0.449 29.811 30.300 -0.067 0.000 0.858 76 R HN 0.259 nan 8.270 nan 0.000 0.439 77 S N 0.471 116.107 115.700 -0.106 0.000 2.607 77 S HA -0.082 4.388 4.470 0.001 0.000 0.224 77 S C 0.447 175.019 174.600 -0.046 0.000 0.969 77 S CA 0.497 58.657 58.200 -0.066 0.000 0.927 77 S CB -0.188 62.976 63.200 -0.060 0.000 0.772 77 S HN 0.473 nan 8.310 nan 0.000 0.533 78 N N 0.763 119.417 118.700 -0.078 0.000 2.771 78 N HA -0.243 4.498 4.740 0.001 0.000 0.249 78 N C -0.887 174.722 175.510 0.166 0.000 1.069 78 N CA 0.727 53.812 53.050 0.058 0.000 0.688 78 N CB -2.655 35.880 38.487 0.080 0.000 0.928 78 N HN 0.550 nan 8.380 nan 0.000 0.551 79 Y N -2.617 117.686 120.300 0.004 0.000 3.152 79 Y HA -0.306 4.245 4.550 0.001 0.000 0.212 79 Y C 0.597 176.497 175.900 0.002 0.000 1.198 79 Y CA 1.211 59.313 58.100 0.003 0.000 1.220 79 Y CB -2.462 35.998 38.460 0.000 0.000 1.326 79 Y HN 0.296 nan 8.280 nan 0.000 0.562 80 T N 3.031 117.626 114.554 0.069 0.000 2.779 80 T HA 0.314 4.665 4.350 0.001 0.000 0.296 80 T C -1.073 173.653 174.700 0.043 0.000 0.938 80 T CA -0.976 61.154 62.100 0.051 0.000 1.119 80 T CB 1.035 69.918 68.868 0.024 0.000 0.891 80 T HN 0.209 nan 8.240 nan 0.000 0.526 81 P HA 0.433 nan 4.420 nan 0.000 0.279 81 P C -0.135 177.184 177.300 0.032 0.000 1.276 81 P CA -0.838 62.284 63.100 0.036 0.000 0.801 81 P CB 1.147 32.863 31.700 0.026 0.000 1.127 82 I N -0.034 120.558 120.570 0.036 0.000 2.638 82 I HA 0.079 4.249 4.170 0.001 0.000 0.286 82 I C -0.080 176.070 176.117 0.055 0.000 1.088 82 I CA -0.006 61.321 61.300 0.045 0.000 1.397 82 I CB 0.779 38.812 38.000 0.055 0.000 1.414 82 I HN 0.270 nan 8.210 nan 0.000 0.566 83 T N 6.642 121.230 114.554 0.056 0.000 2.743 83 T HA 0.225 4.576 4.350 0.001 0.000 0.293 83 T C -0.111 174.646 174.700 0.095 0.000 0.945 83 T CA -0.560 61.577 62.100 0.062 0.000 1.030 83 T CB 0.003 68.897 68.868 0.043 0.000 0.912 83 T HN 0.478 nan 8.240 nan 0.000 0.483 84 N N 2.640 121.416 118.700 0.127 0.000 2.483 84 N HA 0.158 4.899 4.740 0.001 0.000 0.264 84 N C -0.623 174.970 175.510 0.139 0.000 1.197 84 N CA -0.006 53.161 53.050 0.196 0.000 0.927 84 N CB 0.877 39.514 38.487 0.251 0.000 1.065 84 N HN 0.284 nan 8.380 nan 0.000 0.461 85 V N 4.729 124.722 119.914 0.132 0.000 2.376 85 V HA 0.308 4.428 4.120 0.001 0.000 0.287 85 V C -2.023 174.034 176.094 -0.062 0.000 1.015 85 V CA -1.660 60.664 62.300 0.040 0.000 0.834 85 V CB 1.855 33.695 31.823 0.030 0.000 1.001 85 V HN 0.559 nan 8.190 nan 0.000 0.428 86 P HA 0.250 nan 4.420 nan 0.000 0.271 86 P C -2.698 174.469 177.300 -0.221 0.000 1.216 86 P CA -1.262 61.706 63.100 -0.222 0.000 0.776 86 P CB 0.709 32.348 31.700 -0.102 0.000 0.881 87 P HA 0.213 nan 4.420 nan 0.000 0.282 87 P C -0.531 176.633 177.300 -0.226 0.000 1.249 87 P CA -0.324 62.618 63.100 -0.262 0.000 0.806 87 P CB 1.076 32.422 31.700 -0.589 0.000 0.984 88 E N 1.116 121.204 120.200 -0.185 0.000 2.197 88 E HA 0.481 4.832 4.350 0.001 0.000 0.281 88 E C -0.728 175.739 176.600 -0.221 0.000 0.995 88 E CA -1.152 55.150 56.400 -0.162 0.000 0.808 88 E CB 1.227 30.863 29.700 -0.107 0.000 1.093 88 E HN 0.090 nan 8.360 nan 0.000 0.394 89 V N 2.780 122.586 119.914 -0.179 0.000 2.513 89 V HA 0.411 4.531 4.120 0.001 0.000 0.299 89 V C -0.249 175.803 176.094 -0.071 0.000 1.035 89 V CA -0.568 61.622 62.300 -0.182 0.000 0.889 89 V CB 1.816 33.519 31.823 -0.199 0.000 0.988 89 V HN 0.807 nan 8.190 nan 0.000 0.440 90 T N 3.512 118.061 114.554 -0.008 0.000 2.886 90 T HA 0.615 4.966 4.350 0.001 0.000 0.292 90 T C -0.679 174.095 174.700 0.123 0.000 1.012 90 T CA -0.462 61.697 62.100 0.099 0.000 0.982 90 T CB 1.879 70.868 68.868 0.203 0.000 1.018 90 T HN 0.339 nan 8.240 nan 0.000 0.451 91 V N 5.191 125.188 119.914 0.139 0.000 2.448 91 V HA 0.760 4.880 4.120 0.001 0.000 0.295 91 V C -0.185 176.019 176.094 0.184 0.000 1.025 91 V CA -0.699 61.698 62.300 0.163 0.000 0.859 91 V CB 1.074 33.012 31.823 0.191 0.000 0.988 91 V HN 0.813 nan 8.190 nan 0.000 0.431 92 L N 2.405 123.702 121.223 0.124 0.000 2.510 92 L HA 0.962 5.303 4.340 0.001 0.000 0.252 92 L C -0.299 176.567 176.870 -0.006 0.000 1.091 92 L CA -0.785 54.119 54.840 0.107 0.000 0.888 92 L CB 2.340 44.478 42.059 0.132 0.000 1.507 92 L HN 0.585 nan 8.230 nan 0.000 0.407 93 T N -3.366 111.201 114.554 0.022 0.000 2.945 93 T HA 0.275 4.626 4.350 0.001 0.000 0.286 93 T C 0.527 175.258 174.700 0.050 0.000 1.025 93 T CA -0.572 61.524 62.100 -0.007 0.000 1.039 93 T CB 1.667 70.550 68.868 0.026 0.000 1.068 93 T HN 0.746 nan 8.240 nan 0.000 0.497 94 N N 0.736 119.462 118.700 0.043 0.000 2.188 94 N HA -0.080 4.660 4.740 0.001 0.000 0.184 94 N C 0.577 176.102 175.510 0.026 0.000 1.018 94 N CA 1.322 54.394 53.050 0.037 0.000 0.858 94 N CB -0.030 38.465 38.487 0.013 0.000 0.989 94 N HN 0.876 nan 8.380 nan 0.000 0.426 95 S N -1.041 114.673 115.700 0.022 0.000 2.720 95 S HA 0.622 5.093 4.470 0.001 0.000 0.287 95 S C -3.035 171.598 174.600 0.055 0.000 1.168 95 S CA -1.335 56.880 58.200 0.026 0.000 0.832 95 S CB 1.659 64.857 63.200 -0.004 0.000 1.166 95 S HN -0.122 nan 8.310 nan 0.000 0.493 96 P HA 0.230 nan 4.420 nan 0.000 0.266 96 P C -0.826 176.539 177.300 0.109 0.000 1.195 96 P CA -0.282 62.880 63.100 0.102 0.000 0.768 96 P CB 0.263 32.011 31.700 0.081 0.000 0.838 97 V N 3.624 123.660 119.914 0.204 0.000 2.583 97 V HA 0.235 4.355 4.120 0.001 0.000 0.287 97 V C 0.435 176.635 176.094 0.176 0.000 1.051 97 V CA 0.269 62.702 62.300 0.221 0.000 1.010 97 V CB 0.399 32.531 31.823 0.516 0.000 0.988 97 V HN 0.550 nan 8.190 nan 0.000 0.478 98 E N 3.157 123.355 120.200 -0.004 0.000 2.291 98 E HA 0.433 4.784 4.350 0.001 0.000 0.276 98 E C -1.187 175.297 176.600 -0.194 0.000 0.896 98 E CA -0.749 55.630 56.400 -0.035 0.000 0.774 98 E CB 2.035 31.729 29.700 -0.011 0.000 1.227 98 E HN 0.541 nan 8.360 nan 0.000 0.413 99 L N 3.720 124.799 121.223 -0.240 0.000 2.593 99 L HA -0.034 4.307 4.340 0.001 0.000 0.287 99 L C 0.992 177.761 176.870 -0.168 0.000 1.243 99 L CA 0.652 55.331 54.840 -0.267 0.000 0.890 99 L CB -0.075 41.892 42.059 -0.154 0.000 1.134 99 L HN 0.744 nan 8.230 nan 0.000 0.502 100 R N 0.134 120.530 120.500 -0.173 0.000 4.000 100 R HA -0.157 4.184 4.340 0.001 0.000 0.362 100 R C -0.479 175.733 176.300 -0.147 0.000 1.183 100 R CA 0.796 56.816 56.100 -0.133 0.000 1.011 100 R CB -1.037 29.214 30.300 -0.082 0.000 1.501 100 R HN 0.589 nan 8.270 nan 0.000 0.553 101 E N 0.907 120.994 120.200 -0.188 0.000 2.133 101 E HA 0.293 4.644 4.350 0.001 0.000 0.274 101 E C -2.356 174.089 176.600 -0.259 0.000 0.930 101 E CA -2.571 53.723 56.400 -0.176 0.000 0.770 101 E CB 1.282 30.901 29.700 -0.135 0.000 1.104 101 E HN -0.064 nan 8.360 nan 0.000 0.403 102 P HA -0.052 nan 4.420 nan 0.000 0.263 102 P C -0.160 176.948 177.300 -0.321 0.000 1.175 102 P CA 0.586 63.520 63.100 -0.276 0.000 0.761 102 P CB 0.562 32.156 31.700 -0.177 0.000 0.794 103 N N 1.348 119.772 118.700 -0.461 0.000 3.039 103 N HA 0.493 5.234 4.740 0.001 0.000 0.257 103 N C -1.980 173.401 175.510 -0.215 0.000 1.497 103 N CA -0.453 52.371 53.050 -0.376 0.000 0.861 103 N CB 1.927 40.094 38.487 -0.534 0.000 1.479 103 N HN -0.048 nan 8.380 nan 0.000 0.547 104 V N 1.625 121.526 119.914 -0.022 0.000 2.638 104 V HA 0.492 4.613 4.120 0.001 0.000 0.306 104 V C -0.082 176.038 176.094 0.043 0.000 1.052 104 V CA -0.735 61.600 62.300 0.058 0.000 0.885 104 V CB 1.843 33.680 31.823 0.025 0.000 0.999 104 V HN 0.478 nan 8.190 nan 0.000 0.424 105 L N 5.298 126.409 121.223 -0.186 0.000 2.305 105 L HA 0.555 4.896 4.340 0.001 0.000 0.281 105 L C -0.637 176.190 176.870 -0.071 0.000 1.085 105 L CA -0.212 54.370 54.840 -0.430 0.000 0.813 105 L CB 1.235 42.642 42.059 -1.086 0.000 1.157 105 L HN 0.522 nan 8.230 nan 0.000 0.436 106 I N 3.159 123.793 120.570 0.106 0.000 2.389 106 I HA 0.209 4.379 4.170 0.001 0.000 0.288 106 I C -0.439 175.849 176.117 0.284 0.000 0.999 106 I CA -0.357 61.081 61.300 0.229 0.000 1.129 106 I CB 1.887 40.021 38.000 0.223 0.000 1.288 106 I HN 0.529 nan 8.210 nan 0.000 0.444 107 c N 7.643 126.414 118.600 0.285 0.000 2.251 107 c HA 0.429 4.999 4.570 0.001 0.000 0.323 107 c C -0.231 173.887 174.090 0.046 0.000 1.241 107 c CA -0.637 55.715 56.329 0.039 0.000 1.601 107 c CB -0.717 41.544 42.510 -0.415 0.000 2.251 107 c HN 0.719 nan 8.230 nan 0.000 0.488 108 F N 7.386 127.251 119.950 -0.142 0.000 2.371 108 F HA 0.641 5.168 4.527 0.001 0.000 0.363 108 F C -0.417 175.233 175.800 -0.250 0.000 1.122 108 F CA -0.807 57.023 58.000 -0.283 0.000 1.129 108 F CB 0.458 39.326 39.000 -0.221 0.000 1.173 108 F HN 0.454 nan 8.300 nan 0.000 0.489 109 I N 5.832 126.070 120.570 -0.553 0.000 2.312 109 I HA 0.294 4.464 4.170 0.001 0.000 0.290 109 I C -0.444 175.342 176.117 -0.552 0.000 1.008 109 I CA -0.102 60.881 61.300 -0.529 0.000 1.226 109 I CB 1.102 38.834 38.000 -0.445 0.000 1.371 109 I HN 0.486 nan 8.210 nan 0.000 0.468 110 D N 4.711 124.792 120.400 -0.531 0.000 2.477 110 D HA 0.447 5.087 4.640 0.001 0.000 0.234 110 D C -0.811 175.492 176.300 0.005 0.000 1.048 110 D CA -0.732 53.047 54.000 -0.368 0.000 0.959 110 D CB 1.417 41.773 40.800 -0.739 0.000 1.408 110 D HN 0.342 nan 8.370 nan 0.000 0.496 111 K N 1.011 121.396 120.400 -0.025 0.000 4.405 111 K HA -0.181 4.140 4.320 0.001 0.000 0.287 111 K C -0.918 175.725 176.600 0.071 0.000 0.905 111 K CA 0.681 56.948 56.287 -0.034 0.000 0.867 111 K CB -1.732 30.737 32.500 -0.052 0.000 1.652 111 K HN 0.398 nan 8.250 nan 0.000 0.435 112 F N -2.506 117.395 119.950 -0.082 0.000 2.668 112 F HA 0.779 5.306 4.527 0.001 0.000 0.309 112 F C -0.664 175.190 175.800 0.090 0.000 1.117 112 F CA -0.834 57.100 58.000 -0.109 0.000 0.951 112 F CB 1.916 40.732 39.000 -0.307 0.000 1.323 112 F HN -0.042 nan 8.300 nan 0.000 0.451 113 T N 0.643 115.350 114.554 0.255 0.000 2.957 113 T HA 0.466 4.816 4.350 0.001 0.000 0.336 113 T C -3.248 171.664 174.700 0.354 0.000 1.462 113 T CA -1.242 61.008 62.100 0.251 0.000 1.073 113 T CB 2.164 71.129 68.868 0.161 0.000 1.319 113 T HN 0.597 nan 8.240 nan 0.000 0.485 114 P HA 0.275 nan 4.420 nan 0.000 0.274 114 P C -2.561 174.597 177.300 -0.236 0.000 1.256 114 P CA -1.561 61.521 63.100 -0.029 0.000 0.795 114 P CB -0.404 31.285 31.700 -0.018 0.000 1.038 115 P HA 0.086 nan 4.420 nan 0.000 0.235 115 P C -0.765 175.792 177.300 -1.239 0.000 1.765 115 P CA 0.299 62.489 63.100 -1.517 0.000 1.034 115 P CB -0.318 29.852 31.700 -2.550 0.000 1.984 116 V N 2.467 122.082 119.914 -0.498 0.000 2.711 116 V HA 0.423 4.543 4.120 0.001 0.000 0.304 116 V C -0.163 175.759 176.094 -0.286 0.000 1.097 116 V CA -0.647 61.440 62.300 -0.354 0.000 0.906 116 V CB 2.685 34.132 31.823 -0.627 0.000 1.015 116 V HN 0.041 nan 8.190 nan 0.000 0.427 117 V N 3.404 123.280 119.914 -0.065 0.000 3.120 117 V HA 0.576 4.696 4.120 0.001 0.000 0.303 117 V C -1.220 174.776 176.094 -0.163 0.000 1.238 117 V CA -0.848 61.346 62.300 -0.176 0.000 1.008 117 V CB 2.941 34.679 31.823 -0.142 0.000 1.064 117 V HN 0.835 nan 8.190 nan 0.000 0.434 118 N N 1.594 120.158 118.700 -0.227 0.000 2.443 118 N HA 0.645 5.386 4.740 0.001 0.000 0.269 118 N C -1.057 174.294 175.510 -0.266 0.000 0.985 118 N CA -0.177 52.760 53.050 -0.187 0.000 0.921 118 N CB 2.094 40.490 38.487 -0.153 0.000 1.195 118 N HN 0.418 nan 8.380 nan 0.000 0.492 119 V N 1.792 121.506 119.914 -0.332 0.000 2.495 119 V HA 0.576 4.697 4.120 0.001 0.000 0.298 119 V C 0.023 175.885 176.094 -0.387 0.000 1.031 119 V CA -0.396 61.585 62.300 -0.533 0.000 0.871 119 V CB 1.893 33.046 31.823 -1.117 0.000 0.988 119 V HN 0.552 nan 8.190 nan 0.000 0.432 120 T N 3.434 117.772 114.554 -0.360 0.000 2.921 120 T HA 0.440 4.791 4.350 0.001 0.000 0.297 120 T C -1.002 173.579 174.700 -0.199 0.000 1.013 120 T CA -0.406 61.583 62.100 -0.185 0.000 0.990 120 T CB 1.084 69.903 68.868 -0.082 0.000 1.023 120 T HN 0.566 nan 8.240 nan 0.000 0.447 121 W N 2.700 123.996 121.300 -0.007 0.000 2.381 121 W HA 0.703 5.364 4.660 0.001 0.000 0.329 121 W C -0.448 176.105 176.519 0.057 0.000 1.157 121 W CA -0.791 56.571 57.345 0.028 0.000 1.240 121 W CB 0.828 30.317 29.460 0.048 0.000 1.199 121 W HN 0.300 nan 8.180 nan 0.000 0.579 122 L N 3.135 124.593 121.223 0.393 0.000 2.436 122 L HA 0.513 4.854 4.340 0.001 0.000 0.268 122 L C -0.344 176.654 176.870 0.213 0.000 0.974 122 L CA -1.144 53.837 54.840 0.236 0.000 0.826 122 L CB 2.125 44.271 42.059 0.145 0.000 1.291 122 L HN 0.345 nan 8.230 nan 0.000 0.406 123 R N 3.703 124.252 120.500 0.081 0.000 2.310 123 R HA 0.343 4.684 4.340 0.001 0.000 0.324 123 R C -0.384 175.845 176.300 -0.118 0.000 0.955 123 R CA -0.365 55.634 56.100 -0.169 0.000 0.830 123 R CB 0.569 30.790 30.300 -0.132 0.000 1.154 123 R HN 0.721 nan 8.270 nan 0.000 0.458 124 N N 3.370 121.984 118.700 -0.143 0.000 2.740 124 N HA -0.206 4.535 4.740 0.001 0.000 0.248 124 N C 0.531 176.039 175.510 -0.003 0.000 1.062 124 N CA 1.510 54.528 53.050 -0.053 0.000 0.704 124 N CB -1.142 37.312 38.487 -0.056 0.000 0.968 124 N HN 1.099 nan 8.380 nan 0.000 0.547 125 G N -1.417 107.397 108.800 0.024 0.000 2.179 125 G HA2 -0.359 3.601 3.960 0.001 0.000 0.260 125 G HA3 -0.359 3.601 3.960 0.001 0.000 0.260 125 G C -0.030 174.892 174.900 0.037 0.000 0.977 125 G CA 1.021 46.143 45.100 0.036 0.000 0.641 125 G HN 0.556 nan 8.290 nan 0.000 0.533 126 K N 0.756 121.178 120.400 0.037 0.000 2.259 126 K HA 0.515 4.836 4.320 0.001 0.000 0.252 126 K C -2.823 173.820 176.600 0.070 0.000 0.936 126 K CA -2.334 53.980 56.287 0.044 0.000 0.810 126 K CB 2.282 34.801 32.500 0.032 0.000 1.143 126 K HN -0.091 nan 8.250 nan 0.000 0.427 127 P HA -0.069 nan 4.420 nan 0.000 0.262 127 P C -1.009 176.360 177.300 0.115 0.000 1.182 127 P CA -0.008 63.151 63.100 0.098 0.000 0.761 127 P CB 0.442 32.185 31.700 0.073 0.000 0.795 128 V N 3.038 123.052 119.914 0.166 0.000 2.487 128 V HA 0.399 4.520 4.120 0.001 0.000 0.298 128 V C 0.979 177.174 176.094 0.167 0.000 1.028 128 V CA -0.108 62.286 62.300 0.157 0.000 0.860 128 V CB 1.512 33.443 31.823 0.180 0.000 0.991 128 V HN 0.697 nan 8.190 nan 0.000 0.427 129 T N -1.065 113.561 114.554 0.121 0.000 2.986 129 T HA 0.099 4.450 4.350 0.001 0.000 0.264 129 T C 0.654 175.409 174.700 0.092 0.000 0.964 129 T CA 0.047 62.219 62.100 0.121 0.000 0.895 129 T CB 0.354 69.281 68.868 0.099 0.000 1.163 129 T HN 0.485 nan 8.240 nan 0.000 0.517 130 T N 2.250 116.845 114.554 0.069 0.000 2.761 130 T HA 0.518 4.868 4.350 0.001 0.000 0.296 130 T C 1.358 176.077 174.700 0.032 0.000 0.934 130 T CA 0.678 62.807 62.100 0.048 0.000 1.091 130 T CB 0.571 69.462 68.868 0.039 0.000 0.896 130 T HN 0.803 nan 8.240 nan 0.000 0.515 131 G N 2.340 111.158 108.800 0.030 0.000 2.175 131 G HA2 -0.253 3.707 3.960 0.001 0.000 0.244 131 G HA3 -0.253 3.707 3.960 0.001 0.000 0.244 131 G C 0.315 175.228 174.900 0.022 0.000 0.982 131 G CA -0.028 45.079 45.100 0.012 0.000 0.641 131 G HN 1.159 nan 8.290 nan 0.000 0.527 132 V N -0.075 119.876 119.914 0.062 0.000 2.775 132 V HA 0.859 4.980 4.120 0.001 0.000 0.299 132 V C 0.361 176.544 176.094 0.148 0.000 1.062 132 V CA 0.390 62.766 62.300 0.127 0.000 1.063 132 V CB 1.492 33.454 31.823 0.231 0.000 0.994 132 V HN 1.771 nan 8.190 nan 0.000 0.483 133 S N 2.280 118.106 115.700 0.210 0.000 2.607 133 S HA 0.842 5.313 4.470 0.001 0.000 0.273 133 S C -0.945 173.781 174.600 0.211 0.000 1.148 133 S CA -0.376 57.932 58.200 0.181 0.000 0.833 133 S CB 2.248 65.531 63.200 0.137 0.000 1.130 133 S HN 1.367 nan 8.310 nan 0.000 0.470 134 E N -0.404 119.842 120.200 0.077 0.000 2.430 134 E HA 0.604 4.954 4.350 0.001 0.000 0.279 134 E C -0.993 175.587 176.600 -0.033 0.000 1.003 134 E CA -1.106 55.196 56.400 -0.163 0.000 0.801 134 E CB 1.320 30.584 29.700 -0.726 0.000 1.313 134 E HN 0.777 nan 8.360 nan 0.000 0.459 135 T N -1.695 112.836 114.554 -0.039 0.000 2.897 135 T HA 0.612 4.963 4.350 0.001 0.000 0.278 135 T C 0.889 175.503 174.700 -0.143 0.000 0.981 135 T CA -0.207 61.913 62.100 0.032 0.000 0.973 135 T CB 1.142 70.133 68.868 0.205 0.000 1.092 135 T HN 0.654 nan 8.240 nan 0.000 0.543 136 V N -1.642 118.171 119.914 -0.167 0.000 3.665 136 V HA 0.601 4.722 4.120 0.001 0.000 0.279 136 V C -0.009 175.966 176.094 -0.199 0.000 1.000 136 V CA -1.293 60.842 62.300 -0.275 0.000 0.935 136 V CB -0.486 31.140 31.823 -0.329 0.000 1.240 136 V HN 0.756 nan 8.190 nan 0.000 0.418 137 F N 1.339 121.344 119.950 0.091 0.000 2.472 137 F HA 0.531 5.058 4.527 0.001 0.000 0.364 137 F C 0.328 176.278 175.800 0.249 0.000 1.090 137 F CA -0.105 57.986 58.000 0.152 0.000 1.188 137 F CB 0.161 39.160 39.000 -0.001 0.000 1.105 137 F HN 0.222 nan 8.300 nan 0.000 0.536 138 L N 6.252 127.718 121.223 0.404 0.000 2.307 138 L HA 0.451 4.792 4.340 0.001 0.000 0.282 138 L C -2.129 174.926 176.870 0.309 0.000 1.051 138 L CA -2.161 52.876 54.840 0.329 0.000 0.804 138 L CB 1.373 43.613 42.059 0.302 0.000 1.197 138 L HN 0.348 nan 8.230 nan 0.000 0.431 139 P HA 0.298 nan 4.420 nan 0.000 0.277 139 P C -1.070 176.186 177.300 -0.074 0.000 1.240 139 P CA -0.475 62.615 63.100 -0.016 0.000 0.798 139 P CB 1.339 33.041 31.700 0.004 0.000 0.979 140 R N 0.580 120.954 120.500 -0.209 0.000 2.892 140 R HA 0.263 4.604 4.340 0.001 0.000 0.265 140 R C 1.352 177.506 176.300 -0.245 0.000 1.025 140 R CA -0.693 55.300 56.100 -0.178 0.000 0.982 140 R CB 1.144 31.319 30.300 -0.209 0.000 1.185 140 R HN 0.429 nan 8.270 nan 0.000 0.484 141 E N 0.615 120.675 120.200 -0.232 0.000 2.338 141 E HA -0.153 4.197 4.350 0.001 0.000 0.197 141 E C 0.058 176.267 176.600 -0.652 0.000 1.007 141 E CA 1.168 57.376 56.400 -0.320 0.000 0.849 141 E CB 0.118 29.707 29.700 -0.185 0.000 0.774 141 E HN 0.510 nan 8.360 nan 0.000 0.506 142 D N -1.380 118.692 120.400 -0.547 0.000 2.340 142 D HA -0.065 4.575 4.640 0.001 0.000 0.217 142 D C -0.164 175.778 176.300 -0.596 0.000 1.081 142 D CA -0.122 53.551 54.000 -0.545 0.000 0.842 142 D CB -0.060 40.578 40.800 -0.270 0.000 0.934 142 D HN 0.064 nan 8.370 nan 0.000 0.511 143 H N -1.042 117.882 119.070 -0.244 0.000 2.936 143 H HA -0.142 4.414 4.556 0.001 0.000 0.276 143 H C -0.060 174.940 175.328 -0.546 0.000 1.216 143 H CA 0.493 56.325 56.048 -0.360 0.000 1.132 143 H CB -2.208 27.412 29.762 -0.236 0.000 1.303 143 H HN 0.345 nan 8.280 nan 0.000 0.370 144 L N -1.257 119.658 121.223 -0.513 0.000 2.585 144 L HA 0.677 5.017 4.340 0.001 0.000 0.260 144 L C 0.560 176.898 176.870 -0.887 0.000 1.085 144 L CA -0.889 53.630 54.840 -0.535 0.000 0.913 144 L CB 0.659 42.554 42.059 -0.274 0.000 1.638 144 L HN -0.114 nan 8.230 nan 0.000 0.531 145 F N -1.257 118.387 119.950 -0.511 0.000 2.640 145 F HA 0.638 5.166 4.527 0.001 0.000 0.324 145 F C -0.123 175.358 175.800 -0.533 0.000 1.077 145 F CA -0.779 56.903 58.000 -0.529 0.000 0.965 145 F CB 1.639 40.268 39.000 -0.619 0.000 1.351 145 F HN 0.127 nan 8.300 nan 0.000 0.487 146 R N 0.517 121.036 120.500 0.032 0.000 2.888 146 R HA 0.760 5.101 4.340 0.001 0.000 0.266 146 R C -1.480 174.954 176.300 0.223 0.000 1.020 146 R CA -1.305 54.853 56.100 0.097 0.000 0.963 146 R CB 2.777 33.184 30.300 0.179 0.000 1.197 146 R HN 0.614 nan 8.270 nan 0.000 0.481 147 K N 1.482 121.945 120.400 0.106 0.000 2.583 147 K HA 0.303 4.623 4.320 0.001 0.000 0.260 147 K C -1.914 174.672 176.600 -0.024 0.000 0.931 147 K CA -0.488 55.867 56.287 0.113 0.000 0.849 147 K CB 1.172 33.759 32.500 0.146 0.000 1.347 147 K HN 0.312 nan 8.250 nan 0.000 0.425 148 F N 2.652 122.646 119.950 0.074 0.000 2.495 148 F HA 0.469 4.996 4.527 0.001 0.000 0.327 148 F C 0.215 175.810 175.800 -0.341 0.000 1.103 148 F CA -0.530 57.421 58.000 -0.082 0.000 0.949 148 F CB 1.630 40.528 39.000 -0.171 0.000 1.142 148 F HN 0.301 nan 8.300 nan 0.000 0.457 149 H N 2.447 121.388 119.070 -0.216 0.000 2.600 149 H HA 0.380 4.936 4.556 0.001 0.000 0.357 149 H C -1.427 173.864 175.328 -0.062 0.000 1.106 149 H CA -0.702 55.295 56.048 -0.085 0.000 1.193 149 H CB 2.169 31.913 29.762 -0.030 0.000 1.594 149 H HN 0.561 nan 8.280 nan 0.000 0.526 150 Y N 1.657 122.222 120.300 0.442 0.000 2.468 150 Y HA 0.358 4.908 4.550 0.001 0.000 0.342 150 Y C -0.464 175.416 175.900 -0.034 0.000 1.021 150 Y CA -1.088 57.149 58.100 0.229 0.000 1.079 150 Y CB 1.954 40.462 38.460 0.081 0.000 1.226 150 Y HN 0.337 nan 8.280 nan 0.000 0.460 151 L N 4.937 125.998 121.223 -0.269 0.000 2.504 151 L HA 0.640 4.981 4.340 0.001 0.000 0.265 151 L C -3.161 173.499 176.870 -0.351 0.000 0.975 151 L CA -2.418 52.050 54.840 -0.619 0.000 0.864 151 L CB 1.628 42.712 42.059 -1.625 0.000 1.212 151 L HN 0.263 nan 8.230 nan 0.000 0.416 152 P HA 0.446 nan 4.420 nan 0.000 0.271 152 P C -1.427 175.876 177.300 0.006 0.000 1.216 152 P CA 0.236 63.298 63.100 -0.063 0.000 0.776 152 P CB 0.531 32.190 31.700 -0.068 0.000 0.881 153 F N 1.469 121.258 119.950 -0.268 0.000 2.713 153 F HA 0.636 5.164 4.527 0.001 0.000 0.311 153 F C -2.483 173.221 175.800 -0.160 0.000 1.141 153 F CA -1.563 56.300 58.000 -0.229 0.000 0.939 153 F CB 0.592 39.352 39.000 -0.399 0.000 1.325 153 F HN -0.019 nan 8.300 nan 0.000 0.453 154 L N 3.732 124.814 121.223 -0.235 0.000 2.294 154 L HA 0.643 4.983 4.340 0.001 0.000 0.283 154 L C -2.465 174.253 176.870 -0.253 0.000 1.015 154 L CA -2.172 52.466 54.840 -0.338 0.000 0.831 154 L CB 1.186 43.165 42.059 -0.133 0.000 1.217 154 L HN 0.419 nan 8.230 nan 0.000 0.420 155 P HA 0.084 nan 4.420 nan 0.000 0.261 155 P C -0.965 176.268 177.300 -0.111 0.000 1.183 155 P CA 0.310 63.308 63.100 -0.170 0.000 0.761 155 P CB 0.676 32.151 31.700 -0.376 0.000 0.785 156 S N 1.223 116.968 115.700 0.074 0.000 2.546 156 S HA 0.392 4.863 4.470 0.001 0.000 0.274 156 S C 1.096 175.794 174.600 0.164 0.000 1.121 156 S CA -0.242 57.996 58.200 0.063 0.000 0.887 156 S CB 0.804 64.073 63.200 0.115 0.000 1.094 156 S HN 0.453 nan 8.310 nan 0.000 0.474 157 T N 0.429 115.086 114.554 0.172 0.000 2.995 157 T HA 0.013 4.363 4.350 0.001 0.000 0.269 157 T C 0.991 175.792 174.700 0.169 0.000 1.091 157 T CA 1.128 63.384 62.100 0.260 0.000 1.128 157 T CB -0.439 68.565 68.868 0.227 0.000 0.891 157 T HN 0.803 nan 8.240 nan 0.000 0.492 158 E N 0.722 120.996 120.200 0.123 0.000 2.463 158 E HA 0.174 4.524 4.350 0.001 0.000 0.193 158 E C -0.519 176.118 176.600 0.062 0.000 1.041 158 E CA -0.386 56.063 56.400 0.082 0.000 0.879 158 E CB 0.146 29.881 29.700 0.058 0.000 0.997 158 E HN 0.386 nan 8.360 nan 0.000 0.478 159 D N 1.585 122.039 120.400 0.090 0.000 2.342 159 D HA 0.319 4.959 4.640 0.001 0.000 0.243 159 D C -0.511 175.783 176.300 -0.010 0.000 1.019 159 D CA -0.608 53.386 54.000 -0.010 0.000 0.864 159 D CB 2.669 43.455 40.800 -0.024 0.000 1.315 159 D HN 0.049 nan 8.370 nan 0.000 0.468 160 V N -0.727 119.086 119.914 -0.169 0.000 2.789 160 V HA 0.694 4.814 4.120 0.001 0.000 0.311 160 V C -1.456 174.478 176.094 -0.266 0.000 1.073 160 V CA -0.688 61.572 62.300 -0.066 0.000 0.921 160 V CB 1.367 33.268 31.823 0.130 0.000 1.009 160 V HN 0.412 nan 8.190 nan 0.000 0.426 161 Y N 0.839 121.160 120.300 0.035 0.000 2.562 161 Y HA 0.812 5.362 4.550 0.001 0.000 0.343 161 Y C -0.208 175.732 175.900 0.066 0.000 1.025 161 Y CA -0.733 57.419 58.100 0.086 0.000 1.082 161 Y CB 2.307 40.812 38.460 0.076 0.000 1.264 161 Y HN 0.711 nan 8.280 nan 0.000 0.478 162 D N 0.557 121.170 120.400 0.356 0.000 2.934 162 D HA 0.213 4.854 4.640 0.001 0.000 0.230 162 D C -1.596 174.795 176.300 0.152 0.000 1.204 162 D CA -0.317 53.828 54.000 0.243 0.000 0.873 162 D CB 2.628 43.553 40.800 0.209 0.000 1.645 162 D HN 0.548 nan 8.370 nan 0.000 0.502 163 c N 2.843 121.409 118.600 -0.057 0.000 2.264 163 c HA 0.503 5.073 4.570 0.001 0.000 0.324 163 c C 0.235 174.147 174.090 -0.296 0.000 1.267 163 c CA -0.567 55.500 56.329 -0.436 0.000 1.618 163 c CB -0.351 41.751 42.510 -0.681 0.000 2.278 163 c HN 0.549 nan 8.230 nan 0.000 0.499 164 R N 4.982 125.304 120.500 -0.297 0.000 2.229 164 R HA 0.679 5.020 4.340 0.001 0.000 0.332 164 R C -1.359 174.772 176.300 -0.281 0.000 0.989 164 R CA -0.272 55.700 56.100 -0.214 0.000 0.842 164 R CB 0.901 31.123 30.300 -0.131 0.000 1.119 164 R HN 0.674 nan 8.270 nan 0.000 0.456 165 V N 4.383 124.145 119.914 -0.253 0.000 2.495 165 V HA 0.332 4.452 4.120 0.001 0.000 0.298 165 V C -0.455 175.514 176.094 -0.210 0.000 1.031 165 V CA -0.733 61.397 62.300 -0.284 0.000 0.871 165 V CB 1.793 33.417 31.823 -0.332 0.000 0.988 165 V HN 0.819 nan 8.190 nan 0.000 0.432 166 E N 3.768 123.842 120.200 -0.211 0.000 2.187 166 E HA 0.571 4.921 4.350 0.001 0.000 0.268 166 E C -1.166 175.314 176.600 -0.201 0.000 0.896 166 E CA -0.600 55.700 56.400 -0.166 0.000 0.766 166 E CB 1.895 31.505 29.700 -0.150 0.000 1.142 166 E HN 0.675 nan 8.360 nan 0.000 0.408 167 H N 2.907 121.813 119.070 -0.274 0.000 3.086 167 H HA 0.039 4.596 4.556 0.001 0.000 0.353 167 H C -0.282 174.953 175.328 -0.156 0.000 1.134 167 H CA -0.653 55.184 56.048 -0.351 0.000 1.248 167 H CB 0.763 30.331 29.762 -0.323 0.000 1.878 167 H HN 0.709 nan 8.280 nan 0.000 0.527 168 W N 2.709 123.911 121.300 -0.164 0.000 2.480 168 W HA -0.041 4.619 4.660 0.001 0.000 0.257 168 W C 1.645 178.233 176.519 0.116 0.000 1.235 168 W CA 1.164 58.488 57.345 -0.035 0.000 1.218 168 W CB -1.042 28.351 29.460 -0.113 0.000 1.131 168 W HN 0.729 nan 8.180 nan 0.000 0.606 169 G N -0.202 108.914 108.800 0.527 0.000 2.985 169 G HA2 0.226 4.186 3.960 0.001 0.000 0.209 169 G HA3 0.226 4.186 3.960 0.001 0.000 0.209 169 G C 0.326 175.309 174.900 0.138 0.000 1.165 169 G CA -0.170 45.104 45.100 0.290 0.000 0.776 169 G HN 0.007 nan 8.290 nan 0.000 0.541 170 L N 0.238 121.542 121.223 0.134 0.000 2.329 170 L HA 0.389 4.729 4.340 0.001 0.000 0.279 170 L C 0.283 177.191 176.870 0.063 0.000 1.014 170 L CA -0.985 53.888 54.840 0.055 0.000 0.814 170 L CB 2.034 44.100 42.059 0.011 0.000 1.257 170 L HN -0.102 nan 8.230 nan 0.000 0.424 171 D N 1.228 121.650 120.400 0.037 0.000 2.178 171 D HA -0.076 4.565 4.640 0.001 0.000 0.202 171 D C 0.339 176.656 176.300 0.027 0.000 0.974 171 D CA 1.197 55.217 54.000 0.034 0.000 0.841 171 D CB 0.463 41.275 40.800 0.019 0.000 0.953 171 D HN 0.705 nan 8.370 nan 0.000 0.478 172 E N -0.158 120.049 120.200 0.013 0.000 2.413 172 E HA 0.495 4.845 4.350 0.001 0.000 0.277 172 E C -2.992 173.599 176.600 -0.015 0.000 0.958 172 E CA -2.075 54.327 56.400 0.003 0.000 0.779 172 E CB 1.403 31.102 29.700 -0.002 0.000 1.278 172 E HN -0.325 nan 8.360 nan 0.000 0.456 173 P HA -0.065 nan 4.420 nan 0.000 0.263 173 P C -1.004 176.262 177.300 -0.057 0.000 1.175 173 P CA -0.132 62.938 63.100 -0.050 0.000 0.761 173 P CB 0.217 31.889 31.700 -0.047 0.000 0.794 174 L N 4.775 125.947 121.223 -0.085 0.000 2.307 174 L HA 0.444 4.785 4.340 0.001 0.000 0.282 174 L C -1.050 175.767 176.870 -0.089 0.000 1.051 174 L CA -0.228 54.560 54.840 -0.085 0.000 0.804 174 L CB 0.618 42.609 42.059 -0.113 0.000 1.197 174 L HN 0.227 nan 8.230 nan 0.000 0.431 175 L N 5.558 126.748 121.223 -0.055 0.000 2.343 175 L HA 0.508 4.849 4.340 0.001 0.000 0.278 175 L C -0.471 176.401 176.870 0.004 0.000 0.996 175 L CA -0.675 54.146 54.840 -0.031 0.000 0.831 175 L CB 1.407 43.468 42.059 0.002 0.000 1.232 175 L HN 0.457 nan 8.230 nan 0.000 0.413 176 K N 2.253 122.653 120.400 0.000 0.000 2.265 176 K HA 0.368 4.688 4.320 0.001 0.000 0.267 176 K C -0.973 175.719 176.600 0.154 0.000 0.994 176 K CA -0.689 55.631 56.287 0.056 0.000 0.860 176 K CB 1.683 34.184 32.500 0.003 0.000 1.099 176 K HN 0.457 nan 8.250 nan 0.000 0.448 177 H N 1.058 120.189 119.070 0.101 0.000 2.472 177 H HA 0.456 5.013 4.556 0.001 0.000 0.335 177 H C -1.385 174.094 175.328 0.252 0.000 1.136 177 H CA -0.299 55.843 56.048 0.157 0.000 1.264 177 H CB 0.976 30.788 29.762 0.084 0.000 1.486 177 H HN 0.634 nan 8.280 nan 0.000 0.517 178 W N 4.862 125.863 121.300 -0.499 0.000 3.256 178 W HA 0.366 5.027 4.660 0.001 0.000 0.324 178 W C -1.751 174.588 176.519 -0.299 0.000 1.196 178 W CA -0.510 56.698 57.345 -0.229 0.000 1.206 178 W CB 1.314 30.742 29.460 -0.054 0.000 1.385 178 W HN 0.797 nan 8.180 nan 0.000 0.522 179 E N 4.621 124.168 120.200 -1.087 0.000 2.390 179 E HA 0.382 4.733 4.350 0.001 0.000 0.280 179 E C -1.587 174.259 176.600 -1.258 0.000 0.992 179 E CA -0.980 54.924 56.400 -0.828 0.000 0.790 179 E CB 2.004 31.576 29.700 -0.214 0.000 1.248 179 E HN 0.243 nan 8.360 nan 0.000 0.447 180 F N 0.000 119.482 119.950 -0.780 0.000 2.286 180 F HA 0.000 4.527 4.527 0.001 0.000 0.279 180 F CA 0.000 57.769 58.000 -0.385 0.000 1.383 180 F CB 0.000 39.035 39.000 0.058 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574