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 1arz_1_C DATA FIRST_RESID 3 DATA SEQUENCE DANIRVAIAG AGGRMGRQLI QAALALEGVQ LGAALEREGS SLLGSDAGEL DATA SEQUENCE AGAGKTGVTV QSSLDAVKDD FDVFIDFTRP EGTLNHLAFC RQHGKGMVIG DATA SEQUENCE TTGFDEAGKQ AIRDAAADIA IVFAANFSVG VNVMLKLLEK AAKVMGDYTD DATA SEQUENCE IEIIEAHHRH KVDAPSGTAL AMGEAIAHAL DKDLKDCAVY SREGHTGERV DATA SEQUENCE PGTIGFATVR AGDIVGEHTA MFADIGERLE ITHKASSRMT FANGAVRSAL DATA SEQUENCE WLSGKESGLF DMRDVLDLNN L 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.304 176.300 0.007 0.000 2.045 3 D CA 0.000 54.003 54.000 0.005 0.000 0.868 3 D CB 0.000 40.803 40.800 0.005 0.000 0.688 4 A N 0.634 123.459 122.820 0.007 0.000 2.132 4 A HA 0.413 4.733 4.320 -0.000 0.000 0.870 4 A C 0.743 178.334 177.584 0.012 0.000 1.404 4 A CA 2.580 54.623 52.037 0.010 0.000 2.633 4 A CB -0.703 18.302 19.000 0.009 0.000 1.452 4 A HN 2.023 nan 8.150 nan 0.000 0.848 5 N N -5.526 113.183 118.700 0.016 0.000 3.533 5 N HA 0.456 5.196 4.740 -0.000 0.000 0.229 5 N C -0.527 175.000 175.510 0.027 0.000 1.418 5 N CA -0.093 52.969 53.050 0.020 0.000 0.880 5 N CB -0.009 38.490 38.487 0.021 0.000 1.415 5 N HN 1.570 nan 8.380 nan 0.000 0.491 6 I N -0.517 120.073 120.570 0.035 0.000 2.948 6 I HA 0.474 4.643 4.170 -0.000 0.000 0.290 6 I C 0.636 176.786 176.117 0.055 0.000 1.226 6 I CA 0.014 61.344 61.300 0.049 0.000 1.413 6 I CB -0.482 37.553 38.000 0.059 0.000 1.352 6 I HN 0.515 nan 8.210 nan 0.000 0.597 7 R N 4.237 124.786 120.500 0.081 0.000 2.460 7 R HA 0.725 5.065 4.340 -0.000 0.000 0.303 7 R C -0.886 175.498 176.300 0.140 0.000 0.968 7 R CA -0.565 55.596 56.100 0.100 0.000 0.889 7 R CB 1.776 32.148 30.300 0.121 0.000 1.123 7 R HN 0.954 nan 8.270 nan 0.000 0.455 8 V N -0.757 119.200 119.914 0.072 0.000 2.495 8 V HA 0.760 4.880 4.120 -0.000 0.000 0.298 8 V C 0.021 176.018 176.094 -0.161 0.000 1.031 8 V CA -1.102 61.189 62.300 -0.014 0.000 0.871 8 V CB 1.575 33.358 31.823 -0.067 0.000 0.988 8 V HN 0.859 nan 8.190 nan 0.000 0.432 9 A N 5.785 128.337 122.820 -0.447 0.000 2.328 9 A HA 0.809 5.128 4.320 -0.000 0.000 0.284 9 A C -0.193 176.916 177.584 -0.793 0.000 1.160 9 A CA -0.504 51.044 52.037 -0.815 0.000 0.818 9 A CB 0.149 18.112 19.000 -1.729 0.000 1.087 9 A HN 0.926 nan 8.150 nan 0.000 0.504 10 I N 3.085 123.317 120.570 -0.563 0.000 2.428 10 I HA 0.321 4.490 4.170 -0.000 0.000 0.279 10 I C 0.838 176.722 176.117 -0.388 0.000 1.040 10 I CA -0.251 60.778 61.300 -0.452 0.000 1.171 10 I CB 1.134 38.966 38.000 -0.279 0.000 1.312 10 I HN 0.765 nan 8.210 nan 0.000 0.470 11 A N 4.176 126.732 122.820 -0.441 0.000 2.466 11 A HA 0.424 4.744 4.320 -0.000 0.000 0.238 11 A C 1.334 178.911 177.584 -0.012 0.000 1.074 11 A CA 0.524 52.498 52.037 -0.105 0.000 0.774 11 A CB -0.103 19.053 19.000 0.261 0.000 1.015 11 A HN 1.122 nan 8.150 nan 0.000 0.498 12 G N 0.278 109.107 108.800 0.048 0.000 2.424 12 G HA2 0.066 4.026 3.960 -0.000 0.000 0.294 12 G HA3 0.066 4.026 3.960 -0.000 0.000 0.294 12 G C 0.918 175.806 174.900 -0.021 0.000 0.939 12 G CA 0.747 45.863 45.100 0.026 0.000 1.143 12 G HN 2.066 nan 8.290 nan 0.000 0.507 13 A N -0.547 122.242 122.820 -0.051 0.000 2.186 13 A HA 0.235 4.555 4.320 -0.000 0.000 0.219 13 A C 2.531 180.083 177.584 -0.052 0.000 1.159 13 A CA 2.141 54.137 52.037 -0.068 0.000 0.680 13 A CB -0.279 18.672 19.000 -0.081 0.000 0.787 13 A HN 1.489 nan 8.150 nan 0.000 0.467 14 G N -0.036 108.741 108.800 -0.039 0.000 2.395 14 G HA2 0.284 4.244 3.960 -0.000 0.000 0.214 14 G HA3 0.284 4.244 3.960 -0.000 0.000 0.214 14 G C 1.021 175.897 174.900 -0.040 0.000 1.177 14 G CA 0.530 45.607 45.100 -0.037 0.000 0.794 14 G HN 0.818 nan 8.290 nan 0.000 0.532 15 G N 0.229 109.010 108.800 -0.032 0.000 2.670 15 G HA2 0.162 4.122 3.960 -0.000 0.000 0.233 15 G HA3 0.162 4.122 3.960 -0.000 0.000 0.233 15 G C 1.195 176.075 174.900 -0.034 0.000 1.251 15 G CA 0.227 45.309 45.100 -0.031 0.000 0.849 15 G HN 0.523 nan 8.290 nan 0.000 0.588 16 R N 0.812 121.290 120.500 -0.036 0.000 2.127 16 R HA -0.104 4.235 4.340 -0.000 0.000 0.238 16 R C 1.961 178.255 176.300 -0.010 0.000 1.134 16 R CA 1.222 57.304 56.100 -0.030 0.000 0.975 16 R CB -0.321 29.952 30.300 -0.045 0.000 0.865 16 R HN 0.419 nan 8.270 nan 0.000 0.447 17 M N 1.022 120.628 119.600 0.010 0.000 2.288 17 M HA 0.054 4.534 4.480 -0.000 0.000 0.266 17 M C 2.271 178.515 176.300 -0.094 0.000 1.072 17 M CA 1.282 56.576 55.300 -0.009 0.000 1.132 17 M CB -1.016 31.625 32.600 0.069 0.000 1.386 17 M HN 0.383 nan 8.290 nan 0.000 0.432 18 G N 0.715 109.474 108.800 -0.069 0.000 2.453 18 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 18 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 18 G C 1.617 176.459 174.900 -0.097 0.000 1.201 18 G CA 0.378 45.421 45.100 -0.095 0.000 0.784 18 G HN 0.379 nan 8.290 nan 0.000 0.545 19 R N 0.141 120.599 120.500 -0.070 0.000 2.170 19 R HA -0.081 4.259 4.340 -0.000 0.000 0.242 19 R C 2.536 178.795 176.300 -0.068 0.000 1.145 19 R CA 1.189 57.252 56.100 -0.063 0.000 0.984 19 R CB -0.360 29.912 30.300 -0.048 0.000 0.869 19 R HN 0.410 nan 8.270 nan 0.000 0.455 20 Q N 0.623 120.379 119.800 -0.074 0.000 2.062 20 Q HA 0.039 4.379 4.340 -0.000 0.000 0.196 20 Q C 2.461 178.392 176.000 -0.114 0.000 0.967 20 Q CA 0.794 56.551 55.803 -0.077 0.000 0.832 20 Q CB -0.257 28.448 28.738 -0.055 0.000 0.899 20 Q HN 0.344 nan 8.270 nan 0.000 0.442 21 L N 0.427 121.548 121.223 -0.169 0.000 2.042 21 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 21 L C 2.442 179.217 176.870 -0.157 0.000 1.076 21 L CA 1.006 55.714 54.840 -0.219 0.000 0.749 21 L CB -0.442 41.430 42.059 -0.311 0.000 0.893 21 L HN 0.176 nan 8.230 nan 0.000 0.432 22 I N -0.189 120.303 120.570 -0.130 0.000 2.113 22 I HA -0.359 3.811 4.170 -0.000 0.000 0.238 22 I C 2.758 178.827 176.117 -0.080 0.000 1.070 22 I CA 1.811 63.050 61.300 -0.102 0.000 1.332 22 I CB -0.402 37.545 38.000 -0.088 0.000 1.044 22 I HN 0.425 nan 8.210 nan 0.000 0.402 23 Q N 1.243 121.001 119.800 -0.070 0.000 2.291 23 Q HA -0.145 4.194 4.340 -0.000 0.000 0.206 23 Q C 2.091 178.058 176.000 -0.056 0.000 0.976 23 Q CA 1.397 57.167 55.803 -0.055 0.000 0.875 23 Q CB -0.421 28.289 28.738 -0.046 0.000 0.927 23 Q HN 0.493 nan 8.270 nan 0.000 0.450 24 A N 1.955 124.731 122.820 -0.072 0.000 1.845 24 A HA -0.018 4.301 4.320 -0.000 0.000 0.215 24 A C 2.511 180.060 177.584 -0.059 0.000 1.195 24 A CA 1.713 53.709 52.037 -0.069 0.000 0.616 24 A CB -1.202 17.740 19.000 -0.097 0.000 0.832 24 A HN 0.546 nan 8.150 nan 0.000 0.443 25 A N -0.882 121.895 122.820 -0.071 0.000 1.940 25 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 25 A C 2.074 179.635 177.584 -0.038 0.000 1.176 25 A CA 1.832 53.836 52.037 -0.056 0.000 0.631 25 A CB -0.591 18.367 19.000 -0.070 0.000 0.814 25 A HN 0.408 nan 8.150 nan 0.000 0.446 26 L N -0.445 120.754 121.223 -0.040 0.000 1.970 26 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 26 L C 2.823 179.680 176.870 -0.021 0.000 1.071 26 L CA 2.173 56.996 54.840 -0.029 0.000 0.751 26 L CB -1.007 41.033 42.059 -0.031 0.000 0.889 26 L HN 0.375 nan 8.230 nan 0.000 0.432 27 A N -1.456 121.350 122.820 -0.023 0.000 2.239 27 A HA 0.108 4.428 4.320 -0.000 0.000 0.209 27 A C 0.785 178.362 177.584 -0.012 0.000 1.171 27 A CA 0.341 52.368 52.037 -0.017 0.000 0.768 27 A CB -0.693 18.296 19.000 -0.019 0.000 0.790 27 A HN 0.283 nan 8.150 nan 0.000 0.478 28 L N 0.826 122.042 121.223 -0.012 0.000 2.341 28 L HA 0.347 4.687 4.340 -0.000 0.000 0.278 28 L C -0.425 176.447 176.870 0.003 0.000 1.005 28 L CA -1.131 53.707 54.840 -0.003 0.000 0.818 28 L CB 1.440 43.497 42.059 -0.004 0.000 1.259 28 L HN 0.077 nan 8.230 nan 0.000 0.418 29 E N 1.584 121.789 120.200 0.008 0.000 2.461 29 E HA 0.063 4.413 4.350 -0.000 0.000 0.263 29 E C 1.226 177.836 176.600 0.017 0.000 1.143 29 E CA 0.883 57.290 56.400 0.012 0.000 0.994 29 E CB 0.287 29.995 29.700 0.015 0.000 0.973 29 E HN 0.821 nan 8.360 nan 0.000 0.457 30 G N -0.644 108.167 108.800 0.018 0.000 2.196 30 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.268 30 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.268 30 G C 0.019 174.933 174.900 0.023 0.000 0.975 30 G CA 0.649 45.763 45.100 0.023 0.000 0.648 30 G HN 0.343 nan 8.290 nan 0.000 0.538 31 V N -0.160 119.764 119.914 0.016 0.000 2.733 31 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 31 V C -0.300 175.799 176.094 0.008 0.000 1.084 31 V CA -0.952 61.357 62.300 0.014 0.000 0.905 31 V CB 1.924 33.752 31.823 0.008 0.000 1.010 31 V HN 0.339 nan 8.190 nan 0.000 0.424 32 Q N 2.889 122.697 119.800 0.014 0.000 2.316 32 Q HA 0.539 4.878 4.340 -0.000 0.000 0.264 32 Q C -0.545 175.460 176.000 0.008 0.000 0.987 32 Q CA -0.745 55.065 55.803 0.011 0.000 0.852 32 Q CB 3.002 31.751 28.738 0.018 0.000 1.287 32 Q HN 0.721 nan 8.270 nan 0.000 0.448 33 L N 3.482 124.701 121.223 -0.007 0.000 2.678 33 L HA 0.001 4.341 4.340 -0.000 0.000 0.276 33 L C 0.995 177.866 176.870 0.001 0.000 1.142 33 L CA 0.229 55.056 54.840 -0.021 0.000 0.961 33 L CB 0.000 42.041 42.059 -0.031 0.000 1.291 33 L HN 0.961 nan 8.230 nan 0.000 0.476 34 G N 3.849 112.660 108.800 0.019 0.000 2.464 34 G HA2 0.157 4.116 3.960 -0.000 0.000 0.214 34 G HA3 0.157 4.116 3.960 -0.000 0.000 0.214 34 G C 0.414 175.354 174.900 0.067 0.000 1.218 34 G CA 0.724 45.873 45.100 0.082 0.000 0.794 34 G HN 0.731 nan 8.290 nan 0.000 0.542 35 A N -1.742 121.081 122.820 0.005 0.000 2.552 35 A HA 0.900 5.220 4.320 -0.000 0.000 0.288 35 A C -1.075 176.440 177.584 -0.114 0.000 1.193 35 A CA 0.111 52.134 52.037 -0.023 0.000 0.713 35 A CB 1.140 20.161 19.000 0.035 0.000 1.305 35 A HN 1.600 nan 8.150 nan 0.000 0.424 36 A N -0.612 122.147 122.820 -0.102 0.000 2.520 36 A HA 0.755 5.075 4.320 -0.000 0.000 0.298 36 A C -1.604 175.918 177.584 -0.104 0.000 1.051 36 A CA -0.237 51.728 52.037 -0.120 0.000 0.690 36 A CB 0.990 19.942 19.000 -0.080 0.000 1.281 36 A HN 0.984 nan 8.150 nan 0.000 0.402 37 L N 0.510 121.666 121.223 -0.111 0.000 2.277 37 L HA 0.977 5.317 4.340 -0.000 0.000 0.254 37 L C -0.149 176.694 176.870 -0.045 0.000 1.044 37 L CA -0.316 54.478 54.840 -0.077 0.000 0.842 37 L CB 2.125 44.131 42.059 -0.089 0.000 1.422 37 L HN 0.873 nan 8.230 nan 0.000 0.422 38 E N -0.860 119.323 120.200 -0.028 0.000 2.432 38 E HA 0.463 4.812 4.350 -0.000 0.000 0.279 38 E C -1.190 175.408 176.600 -0.004 0.000 1.099 38 E CA -0.700 55.694 56.400 -0.011 0.000 0.859 38 E CB 1.348 31.036 29.700 -0.019 0.000 1.402 38 E HN 0.344 nan 8.360 nan 0.000 0.451 39 R N 0.252 120.754 120.500 0.003 0.000 2.896 39 R HA 0.246 4.585 4.340 -0.000 0.000 0.258 39 R C 0.895 177.191 176.300 -0.006 0.000 1.240 39 R CA -0.364 55.739 56.100 0.004 0.000 1.109 39 R CB 0.165 30.468 30.300 0.006 0.000 1.081 39 R HN 0.538 nan 8.270 nan 0.000 0.562 40 E N 0.183 120.380 120.200 -0.005 0.000 2.166 40 E HA -0.012 4.338 4.350 -0.000 0.000 0.192 40 E C 1.786 178.381 176.600 -0.007 0.000 0.967 40 E CA 0.788 57.184 56.400 -0.007 0.000 0.840 40 E CB -0.055 29.642 29.700 -0.006 0.000 0.795 40 E HN 0.816 nan 8.360 nan 0.000 0.470 41 G N 1.087 109.883 108.800 -0.006 0.000 2.598 41 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.215 41 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.215 41 G C 0.953 175.847 174.900 -0.010 0.000 1.131 41 G CA 0.658 45.753 45.100 -0.007 0.000 0.785 41 G HN 0.310 nan 8.290 nan 0.000 0.539 42 S N 0.823 116.517 115.700 -0.011 0.000 2.673 42 S HA 0.304 4.774 4.470 -0.000 0.000 0.308 42 S C 1.493 176.085 174.600 -0.014 0.000 1.246 42 S CA 0.522 58.714 58.200 -0.014 0.000 1.077 42 S CB 0.070 63.261 63.200 -0.015 0.000 0.814 42 S HN 0.753 nan 8.310 nan 0.000 0.503 43 S N 2.031 117.723 115.700 -0.015 0.000 2.786 43 S HA 0.226 4.695 4.470 -0.000 0.000 0.223 43 S C 0.744 175.335 174.600 -0.015 0.000 0.956 43 S CA 0.451 58.642 58.200 -0.014 0.000 0.961 43 S CB -0.976 62.215 63.200 -0.014 0.000 0.784 43 S HN 1.222 nan 8.310 nan 0.000 0.519 44 L N -2.559 118.654 121.223 -0.017 0.000 3.298 44 L HA 0.537 4.877 4.340 -0.000 0.000 0.296 44 L C -0.463 176.396 176.870 -0.018 0.000 1.237 44 L CA -0.794 54.035 54.840 -0.018 0.000 1.038 44 L CB -0.042 42.004 42.059 -0.021 0.000 1.423 44 L HN 0.025 nan 8.230 nan 0.000 0.605 45 L N 2.258 123.472 121.223 -0.016 0.000 2.506 45 L HA 0.237 4.577 4.340 -0.000 0.000 0.281 45 L C 1.616 178.478 176.870 -0.014 0.000 1.228 45 L CA 1.923 56.754 54.840 -0.016 0.000 0.850 45 L CB -0.144 41.906 42.059 -0.014 0.000 1.110 45 L HN 0.600 nan 8.230 nan 0.000 0.496 46 G N 2.086 110.878 108.800 -0.014 0.000 2.212 46 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.266 46 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.266 46 G C 0.684 175.576 174.900 -0.012 0.000 0.978 46 G CA 0.606 45.700 45.100 -0.011 0.000 0.632 46 G HN 0.725 nan 8.290 nan 0.000 0.537 47 S N 0.228 115.919 115.700 -0.016 0.000 2.572 47 S HA 0.387 4.857 4.470 -0.000 0.000 0.279 47 S C 0.311 174.900 174.600 -0.018 0.000 1.341 47 S CA 0.498 58.688 58.200 -0.017 0.000 1.043 47 S CB 0.756 63.944 63.200 -0.020 0.000 0.887 47 S HN 0.539 nan 8.310 nan 0.000 0.516 48 D N 2.756 123.146 120.400 -0.017 0.000 2.351 48 D HA 0.474 5.114 4.640 -0.000 0.000 0.251 48 D C 1.057 177.343 176.300 -0.023 0.000 1.137 48 D CA 0.275 54.264 54.000 -0.017 0.000 0.879 48 D CB 1.009 41.800 40.800 -0.014 0.000 1.181 48 D HN 0.554 nan 8.370 nan 0.000 0.448 49 A N 3.914 126.719 122.820 -0.026 0.000 1.862 49 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 49 A C 2.196 179.760 177.584 -0.034 0.000 1.251 49 A CA 2.164 54.180 52.037 -0.034 0.000 0.673 49 A CB -1.756 17.222 19.000 -0.036 0.000 0.843 49 A HN 0.777 nan 8.150 nan 0.000 0.458 50 G N -0.000 108.782 108.800 -0.030 0.000 2.507 50 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.221 50 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.221 50 G C 1.317 176.202 174.900 -0.025 0.000 1.119 50 G CA 1.515 46.598 45.100 -0.028 0.000 0.751 50 G HN 0.893 nan 8.290 nan 0.000 0.574 51 E N 0.036 120.223 120.200 -0.022 0.000 2.285 51 E HA 0.051 4.401 4.350 -0.000 0.000 0.194 51 E C 2.256 178.843 176.600 -0.023 0.000 0.997 51 E CA 0.310 56.698 56.400 -0.020 0.000 0.845 51 E CB -0.303 29.387 29.700 -0.017 0.000 0.782 51 E HN 0.332 nan 8.360 nan 0.000 0.491 52 L N 1.233 122.441 121.223 -0.026 0.000 2.056 52 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 52 L C 1.882 178.733 176.870 -0.031 0.000 1.078 52 L CA 2.317 57.140 54.840 -0.029 0.000 0.749 52 L CB -0.948 41.092 42.059 -0.033 0.000 0.901 52 L HN 0.270 nan 8.230 nan 0.000 0.433 53 A N -1.220 121.580 122.820 -0.034 0.000 2.415 53 A HA 0.449 4.769 4.320 -0.000 0.000 0.248 53 A C 1.627 179.193 177.584 -0.030 0.000 1.299 53 A CA 0.655 52.671 52.037 -0.036 0.000 0.899 53 A CB -0.643 18.331 19.000 -0.043 0.000 0.997 53 A HN 0.751 nan 8.150 nan 0.000 0.506 54 G N -0.375 108.410 108.800 -0.025 0.000 2.458 54 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.237 54 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.237 54 G C 1.066 175.954 174.900 -0.020 0.000 1.113 54 G CA 0.267 45.354 45.100 -0.021 0.000 0.655 54 G HN 1.764 nan 8.290 nan 0.000 0.513 55 A N 1.708 124.514 122.820 -0.023 0.000 2.863 55 A HA 0.606 4.925 4.320 -0.000 0.000 0.246 55 A C 2.048 179.621 177.584 -0.018 0.000 1.772 55 A CA 1.502 53.527 52.037 -0.020 0.000 1.456 55 A CB -1.397 17.589 19.000 -0.023 0.000 0.930 55 A HN 2.591 nan 8.150 nan 0.000 0.630 56 G N -0.534 108.256 108.800 -0.016 0.000 2.726 56 G HA2 0.211 4.171 3.960 -0.000 0.000 0.261 56 G HA3 0.211 4.171 3.960 -0.000 0.000 0.261 56 G C 0.212 175.104 174.900 -0.015 0.000 1.352 56 G CA 0.084 45.176 45.100 -0.014 0.000 0.906 56 G HN 1.633 nan 8.290 nan 0.000 0.566 57 K N -0.929 119.463 120.400 -0.012 0.000 2.237 57 K HA 0.688 5.008 4.320 -0.000 0.000 0.270 57 K C 1.626 178.219 176.600 -0.011 0.000 1.015 57 K CA 1.170 57.450 56.287 -0.012 0.000 0.949 57 K CB 0.642 33.136 32.500 -0.009 0.000 0.976 57 K HN 1.883 nan 8.250 nan 0.000 0.472 58 T N -3.138 111.409 114.554 -0.012 0.000 3.075 58 T HA 0.427 4.776 4.350 -0.000 0.000 0.251 58 T C 1.561 176.257 174.700 -0.007 0.000 0.979 58 T CA 1.185 63.278 62.100 -0.011 0.000 1.033 58 T CB 0.428 69.287 68.868 -0.015 0.000 1.104 58 T HN 1.872 nan 8.240 nan 0.000 0.473 59 G N 0.848 109.643 108.800 -0.007 0.000 2.255 59 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.196 59 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.196 59 G C -0.054 174.845 174.900 -0.002 0.000 0.998 59 G CA -0.179 44.919 45.100 -0.004 0.000 0.656 59 G HN 0.665 nan 8.290 nan 0.000 0.490 60 V N 2.279 122.189 119.914 -0.006 0.000 2.607 60 V HA 0.704 4.824 4.120 -0.000 0.000 0.289 60 V C 0.734 176.821 176.094 -0.012 0.000 1.053 60 V CA 0.556 62.852 62.300 -0.006 0.000 0.996 60 V CB 1.484 33.300 31.823 -0.011 0.000 0.995 60 V HN 0.844 nan 8.190 nan 0.000 0.476 61 T N 1.609 116.158 114.554 -0.009 0.000 2.848 61 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 61 T C -0.501 174.189 174.700 -0.017 0.000 0.995 61 T CA -0.639 61.453 62.100 -0.013 0.000 0.970 61 T CB 1.480 70.344 68.868 -0.007 0.000 0.976 61 T HN 0.763 nan 8.240 nan 0.000 0.441 62 V N 4.113 124.013 119.914 -0.025 0.000 2.763 62 V HA 0.506 4.626 4.120 -0.000 0.000 0.306 62 V C -0.560 175.520 176.094 -0.023 0.000 1.059 62 V CA 0.405 62.687 62.300 -0.030 0.000 1.138 62 V CB 0.090 31.893 31.823 -0.033 0.000 0.940 62 V HN 1.176 nan 8.190 nan 0.000 0.489 63 Q N 3.730 123.514 119.800 -0.026 0.000 2.472 63 Q HA 0.420 4.760 4.340 -0.000 0.000 0.281 63 Q C -0.503 175.478 176.000 -0.031 0.000 0.997 63 Q CA -0.148 55.642 55.803 -0.021 0.000 0.828 63 Q CB 1.517 30.248 28.738 -0.011 0.000 1.443 63 Q HN 0.821 nan 8.270 nan 0.000 0.390 64 S N -0.355 115.327 115.700 -0.030 0.000 2.667 64 S HA 0.279 4.749 4.470 -0.000 0.000 0.251 64 S C -0.127 174.436 174.600 -0.062 0.000 1.075 64 S CA -0.144 58.031 58.200 -0.042 0.000 1.130 64 S CB -0.040 63.142 63.200 -0.029 0.000 0.795 64 S HN 0.495 nan 8.310 nan 0.000 0.462 65 S N 0.675 116.335 115.700 -0.067 0.000 2.575 65 S HA 0.543 5.013 4.470 -0.000 0.000 0.278 65 S C 0.569 175.091 174.600 -0.130 0.000 1.139 65 S CA -0.815 57.328 58.200 -0.094 0.000 0.954 65 S CB 0.669 63.844 63.200 -0.042 0.000 1.054 65 S HN 0.141 nan 8.310 nan 0.000 0.483 66 L N 3.866 124.904 121.223 -0.309 0.000 1.961 66 L HA 0.014 4.354 4.340 -0.000 0.000 0.209 66 L C 2.189 178.992 176.870 -0.112 0.000 1.075 66 L CA 2.393 56.930 54.840 -0.505 0.000 0.749 66 L CB -1.994 39.011 42.059 -1.756 0.000 0.890 66 L HN 0.849 nan 8.230 nan 0.000 0.433 67 D N 0.249 120.672 120.400 0.038 0.000 2.182 67 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 67 D C 1.972 178.369 176.300 0.162 0.000 0.986 67 D CA 1.236 55.420 54.000 0.306 0.000 0.847 67 D CB -0.453 40.559 40.800 0.353 0.000 0.942 67 D HN 0.279 nan 8.370 nan 0.000 0.467 68 A N 0.304 123.175 122.820 0.085 0.000 2.032 68 A HA -0.073 4.247 4.320 -0.000 0.000 0.221 68 A C 2.064 179.697 177.584 0.081 0.000 1.165 68 A CA 2.035 54.111 52.037 0.065 0.000 0.645 68 A CB -0.525 18.494 19.000 0.033 0.000 0.807 68 A HN 0.467 nan 8.150 nan 0.000 0.453 69 V N -3.431 116.556 119.914 0.122 0.000 3.330 69 V HA 0.149 4.268 4.120 -0.000 0.000 0.309 69 V C 1.388 177.599 176.094 0.195 0.000 1.481 69 V CA 0.464 62.858 62.300 0.157 0.000 1.068 69 V CB -0.565 31.375 31.823 0.194 0.000 0.935 69 V HN 0.617 nan 8.190 nan 0.000 0.453 70 K N 0.479 120.996 120.400 0.195 0.000 2.374 70 K HA -0.229 4.091 4.320 -0.000 0.000 0.202 70 K C 1.006 177.516 176.600 -0.149 0.000 1.044 70 K CA 2.250 58.619 56.287 0.137 0.000 0.933 70 K CB -0.261 32.441 32.500 0.337 0.000 0.745 70 K HN 0.518 nan 8.250 nan 0.000 0.474 71 D N 0.330 120.677 120.400 -0.089 0.000 2.431 71 D HA 0.027 4.667 4.640 -0.000 0.000 0.213 71 D C 0.005 176.243 176.300 -0.104 0.000 1.130 71 D CA 0.044 53.966 54.000 -0.129 0.000 0.834 71 D CB 0.481 41.249 40.800 -0.053 0.000 0.985 71 D HN 0.216 nan 8.370 nan 0.000 0.504 72 D N 0.055 120.427 120.400 -0.047 0.000 2.339 72 D HA 0.081 4.721 4.640 -0.000 0.000 0.217 72 D C 0.425 176.835 176.300 0.184 0.000 1.050 72 D CA 0.282 54.333 54.000 0.084 0.000 0.856 72 D CB 0.314 41.210 40.800 0.160 0.000 0.922 72 D HN 0.310 nan 8.370 nan 0.000 0.518 73 F N -2.138 117.846 119.950 0.056 0.000 2.789 73 F HA 0.497 5.024 4.527 -0.000 0.000 0.319 73 F C -0.075 175.769 175.800 0.073 0.000 1.168 73 F CA -0.951 57.080 58.000 0.052 0.000 0.934 73 F CB 0.958 39.988 39.000 0.049 0.000 1.375 73 F HN -0.415 nan 8.300 nan 0.000 0.480 74 D N 0.031 120.646 120.400 0.357 0.000 2.766 74 D HA 0.202 4.842 4.640 -0.000 0.000 0.284 74 D C -0.202 176.337 176.300 0.398 0.000 1.050 74 D CA 0.858 54.994 54.000 0.228 0.000 0.945 74 D CB 1.232 42.114 40.800 0.136 0.000 1.272 74 D HN 0.218 nan 8.370 nan 0.000 0.482 75 V N 1.801 121.956 119.914 0.402 0.000 2.495 75 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 75 V C -0.918 175.308 176.094 0.220 0.000 1.031 75 V CA -0.921 61.566 62.300 0.311 0.000 0.871 75 V CB 2.168 34.096 31.823 0.175 0.000 0.988 75 V HN -0.040 nan 8.190 nan 0.000 0.432 76 F N 5.448 125.433 119.950 0.058 0.000 2.391 76 F HA 0.602 5.129 4.527 -0.000 0.000 0.359 76 F C -0.032 175.753 175.800 -0.026 0.000 1.122 76 F CA -0.659 57.259 58.000 -0.138 0.000 1.120 76 F CB 0.768 39.715 39.000 -0.087 0.000 1.142 76 F HN 0.340 nan 8.300 nan 0.000 0.483 77 I N 5.951 126.345 120.570 -0.294 0.000 2.307 77 I HA 0.163 4.333 4.170 -0.000 0.000 0.289 77 I C -0.693 175.435 176.117 0.019 0.000 1.021 77 I CA -0.364 60.900 61.300 -0.060 0.000 1.224 77 I CB 0.720 38.613 38.000 -0.177 0.000 1.376 77 I HN 0.444 nan 8.210 nan 0.000 0.470 78 D N 6.739 127.362 120.400 0.371 0.000 2.303 78 D HA 0.334 4.974 4.640 -0.000 0.000 0.236 78 D C -0.915 175.652 176.300 0.445 0.000 1.068 78 D CA -0.192 54.066 54.000 0.432 0.000 0.830 78 D CB 1.056 42.134 40.800 0.463 0.000 1.109 78 D HN 0.191 nan 8.370 nan 0.000 0.496 79 F N 2.191 122.152 119.950 0.018 0.000 2.541 79 F HA 0.135 4.661 4.527 -0.000 0.000 0.368 79 F C 1.146 176.933 175.800 -0.023 0.000 1.530 79 F CA -0.457 57.538 58.000 -0.008 0.000 1.102 79 F CB 0.521 39.496 39.000 -0.042 0.000 1.382 79 F HN 0.220 nan 8.300 nan 0.000 0.541 80 T N -2.093 112.507 114.554 0.077 0.000 2.124 80 T HA 0.595 4.945 4.350 -0.000 0.000 0.184 80 T C 0.439 175.096 174.700 -0.073 0.000 0.688 80 T CA -0.384 61.724 62.100 0.012 0.000 1.680 80 T CB 0.933 69.799 68.868 -0.003 0.000 3.188 80 T HN -0.106 nan 8.240 nan 0.000 0.398 81 R N 1.567 121.993 120.500 -0.122 0.000 2.795 81 R HA 0.467 4.807 4.340 -0.000 0.000 0.275 81 R C -2.058 174.113 176.300 -0.214 0.000 0.981 81 R CA -2.833 53.161 56.100 -0.177 0.000 0.917 81 R CB 1.132 31.360 30.300 -0.120 0.000 1.202 81 R HN 0.334 nan 8.270 nan 0.000 0.469 82 P HA -0.277 nan 4.420 nan 0.000 0.216 82 P C 0.379 177.699 177.300 0.032 0.000 1.167 82 P CA 1.792 64.768 63.100 -0.206 0.000 0.933 82 P CB 0.387 31.886 31.700 -0.336 0.000 0.793 83 E N 0.118 120.306 120.200 -0.019 0.000 2.048 83 E HA -0.189 4.161 4.350 -0.000 0.000 0.202 83 E C 2.529 179.118 176.600 -0.017 0.000 1.021 83 E CA 1.920 58.320 56.400 -0.000 0.000 0.825 83 E CB -1.843 27.850 29.700 -0.011 0.000 0.756 83 E HN 0.370 nan 8.360 nan 0.000 0.454 84 G N 0.361 109.127 108.800 -0.057 0.000 2.586 84 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 84 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 84 G C 1.704 176.396 174.900 -0.346 0.000 1.216 84 G CA 1.969 47.019 45.100 -0.083 0.000 0.786 84 G HN 0.333 nan 8.290 nan 0.000 0.583 85 T N 1.595 115.847 114.554 -0.503 0.000 2.751 85 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 85 T C 2.360 176.950 174.700 -0.183 0.000 1.045 85 T CA 1.269 63.073 62.100 -0.492 0.000 1.142 85 T CB -0.262 68.556 68.868 -0.082 0.000 0.851 85 T HN 0.197 nan 8.240 nan 0.000 0.474 86 L N 1.169 122.359 121.223 -0.054 0.000 1.989 86 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 86 L C 2.630 179.504 176.870 0.007 0.000 1.071 86 L CA 1.402 56.230 54.840 -0.020 0.000 0.749 86 L CB -0.747 41.320 42.059 0.013 0.000 0.890 86 L HN 0.311 nan 8.230 nan 0.000 0.431 87 N N -0.689 118.055 118.700 0.073 0.000 2.058 87 N HA -0.206 4.533 4.740 -0.000 0.000 0.191 87 N C 1.750 177.311 175.510 0.085 0.000 1.037 87 N CA 1.581 54.685 53.050 0.091 0.000 0.848 87 N CB -0.996 37.553 38.487 0.102 0.000 1.021 87 N HN 0.384 nan 8.380 nan 0.000 0.422 88 H N 1.303 120.262 119.070 -0.185 0.000 2.400 88 H HA -0.068 4.488 4.556 -0.000 0.000 0.295 88 H C 2.085 177.207 175.328 -0.345 0.000 1.118 88 H CA 0.597 56.391 56.048 -0.424 0.000 1.256 88 H CB -0.553 28.875 29.762 -0.557 0.000 1.365 88 H HN 0.133 nan 8.280 nan 0.000 0.502 89 L N 0.344 121.534 121.223 -0.056 0.000 1.948 89 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 89 L C 2.316 179.157 176.870 -0.048 0.000 1.074 89 L CA 1.850 56.637 54.840 -0.087 0.000 0.753 89 L CB -1.374 40.617 42.059 -0.112 0.000 0.888 89 L HN 0.352 nan 8.230 nan 0.000 0.432 90 A N 0.209 123.019 122.820 -0.017 0.000 1.885 90 A HA -0.376 3.944 4.320 -0.000 0.000 0.215 90 A C 2.182 179.768 177.584 0.002 0.000 1.255 90 A CA 2.403 54.441 52.037 0.001 0.000 0.692 90 A CB -1.683 17.334 19.000 0.027 0.000 0.842 90 A HN 0.540 nan 8.150 nan 0.000 0.465 91 F N 0.462 120.315 119.950 -0.163 0.000 2.039 91 F HA -0.377 4.150 4.527 -0.000 0.000 0.296 91 F C 2.611 178.234 175.800 -0.296 0.000 1.119 91 F CA 2.154 59.978 58.000 -0.293 0.000 1.211 91 F CB -0.932 37.877 39.000 -0.318 0.000 0.956 91 F HN 0.368 nan 8.300 nan 0.000 0.496 92 C N 0.923 120.264 119.300 0.068 0.000 2.398 92 C HA -0.217 4.243 4.460 -0.000 0.000 0.282 92 C C 2.736 177.721 174.990 -0.009 0.000 1.275 92 C CA 1.245 60.294 59.018 0.052 0.000 1.797 92 C CB -1.538 26.201 27.740 -0.001 0.000 1.991 92 C HN 0.473 nan 8.230 nan 0.000 0.505 93 R N 0.174 120.648 120.500 -0.044 0.000 2.078 93 R HA -0.081 4.259 4.340 -0.000 0.000 0.224 93 R C 2.785 179.069 176.300 -0.027 0.000 1.149 93 R CA 1.761 57.846 56.100 -0.025 0.000 0.916 93 R CB -1.234 29.050 30.300 -0.026 0.000 0.821 93 R HN 0.564 nan 8.270 nan 0.000 0.434 94 Q N 1.623 121.394 119.800 -0.048 0.000 2.084 94 Q HA -0.270 4.070 4.340 -0.000 0.000 0.215 94 Q C 1.898 177.958 176.000 0.101 0.000 1.020 94 Q CA 2.570 58.394 55.803 0.034 0.000 0.887 94 Q CB -1.462 27.316 28.738 0.067 0.000 0.975 94 Q HN 0.605 nan 8.270 nan 0.000 0.413 95 H N -0.999 117.887 119.070 -0.306 0.000 2.548 95 H HA 0.429 4.985 4.556 -0.000 0.000 0.268 95 H C 1.450 176.701 175.328 -0.128 0.000 0.975 95 H CA 0.111 56.002 56.048 -0.262 0.000 1.195 95 H CB -0.212 29.296 29.762 -0.422 0.000 1.397 95 H HN 0.868 nan 8.280 nan 0.000 0.572 96 G N 1.625 110.448 108.800 0.038 0.000 2.374 96 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.289 96 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.289 96 G C -0.286 174.658 174.900 0.073 0.000 1.004 96 G CA -0.037 45.088 45.100 0.042 0.000 1.292 96 G HN 0.269 nan 8.290 nan 0.000 0.502 97 K N 0.164 120.641 120.400 0.128 0.000 2.259 97 K HA 0.578 4.898 4.320 -0.000 0.000 0.252 97 K C 0.777 177.501 176.600 0.207 0.000 0.936 97 K CA -0.271 56.138 56.287 0.202 0.000 0.810 97 K CB 2.116 34.849 32.500 0.388 0.000 1.143 97 K HN 0.467 nan 8.250 nan 0.000 0.427 98 G N 3.178 112.093 108.800 0.192 0.000 2.365 98 G HA2 0.139 4.098 3.960 -0.000 0.000 0.249 98 G HA3 0.139 4.098 3.960 -0.000 0.000 0.249 98 G C 0.170 175.200 174.900 0.217 0.000 1.288 98 G CA -0.201 44.998 45.100 0.165 0.000 0.887 98 G HN 0.363 nan 8.290 nan 0.000 0.524 99 M N 1.239 120.950 119.600 0.185 0.000 2.573 99 M HA 0.457 4.937 4.480 -0.000 0.000 0.309 99 M C -0.646 175.784 176.300 0.217 0.000 1.202 99 M CA -0.776 54.658 55.300 0.223 0.000 0.975 99 M CB 2.257 34.946 32.600 0.148 0.000 1.600 99 M HN 0.141 nan 8.290 nan 0.000 0.479 100 V N 3.460 123.530 119.914 0.260 0.000 2.501 100 V HA 0.392 4.512 4.120 -0.000 0.000 0.277 100 V C -0.603 175.683 176.094 0.320 0.000 1.004 100 V CA -0.410 62.063 62.300 0.289 0.000 0.862 100 V CB 1.450 33.408 31.823 0.224 0.000 1.035 100 V HN 0.662 nan 8.190 nan 0.000 0.448 101 I N 3.173 123.939 120.570 0.326 0.000 2.331 101 I HA 0.569 4.739 4.170 -0.000 0.000 0.292 101 I C 1.183 177.492 176.117 0.321 0.000 0.998 101 I CA -0.089 61.344 61.300 0.221 0.000 1.267 101 I CB 1.678 39.663 38.000 -0.024 0.000 1.386 101 I HN 0.637 nan 8.210 nan 0.000 0.476 102 G N 3.601 112.185 108.800 -0.360 0.000 3.342 102 G HA2 0.078 4.037 3.960 -0.000 0.000 0.252 102 G HA3 0.078 4.037 3.960 -0.000 0.000 0.252 102 G C 0.438 174.958 174.900 -0.634 0.000 1.011 102 G CA 0.023 44.676 45.100 -0.746 0.000 0.869 102 G HN 0.519 nan 8.290 nan 0.000 0.514 103 T N 1.968 116.333 114.554 -0.316 0.000 2.926 103 T HA 0.446 4.796 4.350 -0.000 0.000 0.307 103 T C 0.663 175.267 174.700 -0.161 0.000 1.059 103 T CA 0.651 62.614 62.100 -0.227 0.000 1.122 103 T CB 1.212 69.968 68.868 -0.186 0.000 0.972 103 T HN 0.366 nan 8.240 nan 0.000 0.545 104 T N -1.564 112.809 114.554 -0.302 0.000 2.907 104 T HA 0.677 5.027 4.350 -0.000 0.000 0.290 104 T C 0.775 175.218 174.700 -0.428 0.000 1.066 104 T CA -0.228 61.708 62.100 -0.274 0.000 1.012 104 T CB 1.752 70.502 68.868 -0.197 0.000 1.184 104 T HN 1.050 nan 8.240 nan 0.000 0.522 105 G N 0.168 108.789 108.800 -0.298 0.000 2.131 105 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.201 105 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.201 105 G C -0.279 174.481 174.900 -0.234 0.000 1.000 105 G CA -0.657 44.285 45.100 -0.264 0.000 0.680 105 G HN 0.677 nan 8.290 nan 0.000 0.514 106 F N 2.293 122.246 119.950 0.006 0.000 2.495 106 F HA 0.416 4.943 4.527 -0.000 0.000 0.365 106 F C 1.165 176.965 175.800 -0.000 0.000 1.090 106 F CA -0.307 57.703 58.000 0.018 0.000 1.235 106 F CB 0.563 39.618 39.000 0.092 0.000 1.119 106 F HN 0.357 nan 8.300 nan 0.000 0.562 107 D N 1.521 122.039 120.400 0.197 0.000 2.339 107 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 107 D C 1.118 177.484 176.300 0.109 0.000 1.115 107 D CA -0.479 53.581 54.000 0.100 0.000 0.917 107 D CB 0.556 41.392 40.800 0.060 0.000 1.192 107 D HN 0.552 nan 8.370 nan 0.000 0.428 108 E N 1.615 121.857 120.200 0.070 0.000 2.253 108 E HA -0.375 3.975 4.350 -0.000 0.000 0.202 108 E C 1.634 178.259 176.600 0.041 0.000 1.014 108 E CA 1.907 58.342 56.400 0.057 0.000 0.823 108 E CB -0.954 28.772 29.700 0.042 0.000 0.736 108 E HN 0.574 nan 8.360 nan 0.000 0.478 109 A N 1.557 124.399 122.820 0.036 0.000 1.854 109 A HA 0.103 4.423 4.320 -0.000 0.000 0.214 109 A C 2.653 180.235 177.584 -0.004 0.000 1.192 109 A CA 1.841 53.888 52.037 0.017 0.000 0.611 109 A CB -1.333 17.678 19.000 0.018 0.000 0.832 109 A HN 0.428 nan 8.150 nan 0.000 0.442 110 G N 0.096 108.904 108.800 0.013 0.000 2.476 110 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.218 110 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.218 110 G C 1.622 176.405 174.900 -0.195 0.000 1.164 110 G CA 1.328 46.392 45.100 -0.061 0.000 0.768 110 G HN 0.595 nan 8.290 nan 0.000 0.560 111 K N -0.301 120.042 120.400 -0.095 0.000 2.160 111 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 111 K C 2.534 179.101 176.600 -0.054 0.000 1.047 111 K CA 1.449 57.701 56.287 -0.058 0.000 0.930 111 K CB -0.110 32.432 32.500 0.071 0.000 0.720 111 K HN 0.232 nan 8.250 nan 0.000 0.450 112 Q N 0.827 120.602 119.800 -0.041 0.000 2.046 112 Q HA -0.026 4.314 4.340 -0.000 0.000 0.200 112 Q C 1.983 177.950 176.000 -0.055 0.000 0.975 112 Q CA 1.887 57.671 55.803 -0.031 0.000 0.836 112 Q CB -0.437 28.291 28.738 -0.015 0.000 0.896 112 Q HN 0.287 nan 8.270 nan 0.000 0.428 113 A N 0.222 122.992 122.820 -0.084 0.000 1.873 113 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 113 A C 2.078 179.589 177.584 -0.122 0.000 1.193 113 A CA 1.861 53.841 52.037 -0.095 0.000 0.629 113 A CB -0.897 18.036 19.000 -0.111 0.000 0.826 113 A HN 0.411 nan 8.150 nan 0.000 0.447 114 I N -0.639 119.809 120.570 -0.204 0.000 2.151 114 I HA -0.254 3.915 4.170 -0.000 0.000 0.243 114 I C 2.520 178.589 176.117 -0.079 0.000 1.080 114 I CA 1.957 63.128 61.300 -0.216 0.000 1.339 114 I CB -0.473 37.304 38.000 -0.372 0.000 1.039 114 I HN 0.352 nan 8.210 nan 0.000 0.409 115 R N 0.571 121.044 120.500 -0.045 0.000 2.096 115 R HA -0.215 4.125 4.340 -0.000 0.000 0.240 115 R C 1.928 178.228 176.300 -0.000 0.000 1.139 115 R CA 2.004 58.105 56.100 0.002 0.000 0.952 115 R CB -0.262 30.040 30.300 0.004 0.000 0.854 115 R HN 0.343 nan 8.270 nan 0.000 0.436 116 D N -0.036 120.353 120.400 -0.018 0.000 2.077 116 D HA -0.135 4.504 4.640 -0.000 0.000 0.193 116 D C 1.807 178.105 176.300 -0.004 0.000 0.989 116 D CA 1.753 55.747 54.000 -0.011 0.000 0.831 116 D CB -0.688 40.100 40.800 -0.019 0.000 0.979 116 D HN 0.352 nan 8.370 nan 0.000 0.449 117 A N 1.139 123.949 122.820 -0.017 0.000 2.009 117 A HA -0.238 4.082 4.320 -0.000 0.000 0.222 117 A C 2.225 179.823 177.584 0.022 0.000 1.175 117 A CA 2.618 54.649 52.037 -0.009 0.000 0.651 117 A CB -0.882 18.098 19.000 -0.034 0.000 0.815 117 A HN 0.276 nan 8.150 nan 0.000 0.459 118 A N -0.601 122.243 122.820 0.039 0.000 2.178 118 A HA 0.206 4.526 4.320 -0.000 0.000 0.218 118 A C 2.312 179.946 177.584 0.084 0.000 1.157 118 A CA 1.695 53.785 52.037 0.088 0.000 0.689 118 A CB -0.831 18.239 19.000 0.116 0.000 0.787 118 A HN 1.182 nan 8.150 nan 0.000 0.465 119 A N 0.742 123.592 122.820 0.050 0.000 1.940 119 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 119 A C 1.559 179.171 177.584 0.047 0.000 1.176 119 A CA 2.125 54.187 52.037 0.041 0.000 0.631 119 A CB -0.409 18.605 19.000 0.023 0.000 0.814 119 A HN 0.698 nan 8.150 nan 0.000 0.446 120 D N -1.819 118.609 120.400 0.047 0.000 2.457 120 D HA 0.245 4.885 4.640 -0.000 0.000 0.254 120 D C 0.609 176.943 176.300 0.057 0.000 1.097 120 D CA 0.181 54.207 54.000 0.044 0.000 0.870 120 D CB -0.239 40.577 40.800 0.026 0.000 1.253 120 D HN 0.590 nan 8.370 nan 0.000 0.500 121 I N -1.332 119.277 120.570 0.065 0.000 2.822 121 I HA 0.795 4.964 4.170 -0.000 0.000 0.312 121 I C -0.642 175.539 176.117 0.108 0.000 1.011 121 I CA -1.816 59.529 61.300 0.076 0.000 1.105 121 I CB 1.927 39.966 38.000 0.065 0.000 1.291 121 I HN -0.092 nan 8.210 nan 0.000 0.474 122 A N 5.353 128.233 122.820 0.101 0.000 2.276 122 A HA 0.829 5.149 4.320 -0.000 0.000 0.316 122 A C -0.500 177.138 177.584 0.090 0.000 1.229 122 A CA -0.550 51.548 52.037 0.103 0.000 0.851 122 A CB 0.260 19.258 19.000 -0.002 0.000 1.165 122 A HN 0.678 nan 8.150 nan 0.000 0.513 123 I N 1.872 122.528 120.570 0.143 0.000 2.646 123 I HA 0.441 4.611 4.170 -0.000 0.000 0.299 123 I C -0.789 175.451 176.117 0.205 0.000 1.036 123 I CA -1.030 60.363 61.300 0.156 0.000 1.074 123 I CB 2.315 40.400 38.000 0.141 0.000 1.258 123 I HN 0.253 nan 8.210 nan 0.000 0.430 124 V N 5.624 125.677 119.914 0.232 0.000 2.305 124 V HA 0.295 4.415 4.120 -0.000 0.000 0.275 124 V C -0.976 175.366 176.094 0.413 0.000 1.020 124 V CA -0.420 62.047 62.300 0.278 0.000 0.811 124 V CB 1.187 33.163 31.823 0.256 0.000 1.031 124 V HN 0.390 nan 8.190 nan 0.000 0.439 125 F N 5.332 125.360 119.950 0.131 0.000 2.388 125 F HA 0.850 5.377 4.527 -0.000 0.000 0.358 125 F C 0.137 175.917 175.800 -0.033 0.000 1.122 125 F CA -1.414 56.638 58.000 0.087 0.000 1.056 125 F CB 1.124 40.148 39.000 0.040 0.000 1.155 125 F HN 0.490 nan 8.300 nan 0.000 0.461 126 A N 3.879 126.655 122.820 -0.073 0.000 2.498 126 A HA 0.765 5.084 4.320 -0.000 0.000 0.298 126 A C -0.157 177.171 177.584 -0.426 0.000 1.075 126 A CA -0.117 51.609 52.037 -0.517 0.000 0.714 126 A CB 1.275 19.674 19.000 -1.002 0.000 1.299 126 A HN 1.022 nan 8.150 nan 0.000 0.407 127 A N 0.616 123.183 122.820 -0.422 0.000 2.195 127 A HA 0.395 4.715 4.320 -0.000 0.000 0.210 127 A C 0.555 177.998 177.584 -0.236 0.000 1.165 127 A CA 1.068 52.934 52.037 -0.285 0.000 0.806 127 A CB -0.368 18.470 19.000 -0.269 0.000 0.847 127 A HN 0.874 nan 8.150 nan 0.000 0.482 128 N N -2.326 116.201 118.700 -0.290 0.000 2.371 128 N HA 0.469 5.209 4.740 -0.000 0.000 0.280 128 N C -1.112 174.292 175.510 -0.177 0.000 1.084 128 N CA -0.486 52.457 53.050 -0.179 0.000 0.892 128 N CB 0.876 39.247 38.487 -0.193 0.000 1.653 128 N HN -0.055 nan 8.380 nan 0.000 0.480 129 F N 1.221 121.251 119.950 0.133 0.000 2.750 129 F HA 0.299 4.825 4.527 -0.000 0.000 0.297 129 F C 0.775 176.746 175.800 0.284 0.000 1.138 129 F CA -0.335 57.805 58.000 0.234 0.000 1.346 129 F CB 0.191 39.397 39.000 0.343 0.000 0.965 129 F HN 0.353 nan 8.300 nan 0.000 0.514 130 S N -1.765 114.153 115.700 0.364 0.000 2.690 130 S HA 0.501 4.971 4.470 -0.000 0.000 0.291 130 S C 0.895 175.563 174.600 0.113 0.000 1.138 130 S CA -0.683 57.670 58.200 0.255 0.000 1.013 130 S CB 1.826 65.180 63.200 0.257 0.000 1.053 130 S HN -0.083 nan 8.310 nan 0.000 0.539 131 V N 2.008 121.986 119.914 0.107 0.000 2.239 131 V HA 0.050 4.169 4.120 -0.000 0.000 0.242 131 V C 2.825 178.959 176.094 0.066 0.000 1.038 131 V CA 2.311 64.653 62.300 0.070 0.000 1.002 131 V CB -1.828 30.039 31.823 0.073 0.000 0.641 131 V HN 1.093 nan 8.190 nan 0.000 0.449 132 G N 0.361 109.245 108.800 0.140 0.000 2.732 132 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.222 132 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.222 132 G C 1.684 176.632 174.900 0.081 0.000 1.203 132 G CA 1.848 47.080 45.100 0.220 0.000 0.780 132 G HN 0.345 nan 8.290 nan 0.000 0.621 133 V N 1.436 121.246 119.914 -0.174 0.000 2.324 133 V HA -0.266 3.853 4.120 -0.000 0.000 0.250 133 V C 2.676 178.698 176.094 -0.120 0.000 1.060 133 V CA 2.107 64.258 62.300 -0.249 0.000 1.042 133 V CB -0.520 31.072 31.823 -0.385 0.000 0.650 133 V HN 0.435 nan 8.190 nan 0.000 0.450 134 N N 0.075 118.723 118.700 -0.087 0.000 2.084 134 N HA -0.129 4.610 4.740 -0.000 0.000 0.190 134 N C 1.869 177.355 175.510 -0.040 0.000 1.030 134 N CA 1.670 54.672 53.050 -0.079 0.000 0.849 134 N CB -0.278 38.156 38.487 -0.087 0.000 1.012 134 N HN 0.376 nan 8.380 nan 0.000 0.423 135 V N 2.609 122.518 119.914 -0.008 0.000 2.252 135 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 135 V C 2.584 178.687 176.094 0.016 0.000 1.056 135 V CA 1.882 64.189 62.300 0.013 0.000 1.022 135 V CB -0.618 31.227 31.823 0.037 0.000 0.641 135 V HN 0.346 nan 8.190 nan 0.000 0.445 136 M N -0.622 118.993 119.600 0.025 0.000 2.088 136 M HA -0.255 4.225 4.480 -0.000 0.000 0.256 136 M C 2.151 178.458 176.300 0.012 0.000 1.071 136 M CA 2.161 57.480 55.300 0.032 0.000 1.097 136 M CB -0.352 32.272 32.600 0.040 0.000 1.315 136 M HN 0.312 nan 8.290 nan 0.000 0.406 137 L N 0.719 121.930 121.223 -0.021 0.000 2.089 137 L HA -0.256 4.083 4.340 -0.000 0.000 0.213 137 L C 2.311 179.178 176.870 -0.005 0.000 1.079 137 L CA 1.952 56.775 54.840 -0.029 0.000 0.758 137 L CB -1.003 41.018 42.059 -0.063 0.000 0.891 137 L HN 0.332 nan 8.230 nan 0.000 0.433 138 K N -0.839 119.561 120.400 -0.001 0.000 2.021 138 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 138 K C 2.048 178.662 176.600 0.022 0.000 1.047 138 K CA 1.145 57.437 56.287 0.008 0.000 0.943 138 K CB -0.444 32.059 32.500 0.005 0.000 0.725 138 K HN 0.235 nan 8.250 nan 0.000 0.439 139 L N 0.582 121.823 121.223 0.030 0.000 2.089 139 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 139 L C 2.105 179.014 176.870 0.064 0.000 1.079 139 L CA 0.755 55.620 54.840 0.042 0.000 0.758 139 L CB -0.613 41.477 42.059 0.051 0.000 0.891 139 L HN 0.155 nan 8.230 nan 0.000 0.433 140 L N -0.087 121.185 121.223 0.082 0.000 1.989 140 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 140 L C 2.535 179.470 176.870 0.109 0.000 1.071 140 L CA 1.758 56.683 54.840 0.141 0.000 0.749 140 L CB -0.756 41.365 42.059 0.103 0.000 0.890 140 L HN 0.243 nan 8.230 nan 0.000 0.431 141 E N -0.787 119.448 120.200 0.057 0.000 2.049 141 E HA -0.265 4.084 4.350 -0.000 0.000 0.198 141 E C 2.139 178.739 176.600 0.001 0.000 1.007 141 E CA 1.330 57.749 56.400 0.033 0.000 0.809 141 E CB -0.128 29.587 29.700 0.024 0.000 0.749 141 E HN 0.335 nan 8.360 nan 0.000 0.450 142 K N 0.611 121.009 120.400 -0.004 0.000 2.001 142 K HA -0.199 4.121 4.320 -0.000 0.000 0.214 142 K C 2.210 178.757 176.600 -0.089 0.000 1.050 142 K CA 1.438 57.707 56.287 -0.031 0.000 0.934 142 K CB -0.873 31.618 32.500 -0.016 0.000 0.718 142 K HN 0.159 nan 8.250 nan 0.000 0.443 143 A N 1.658 124.412 122.820 -0.110 0.000 1.849 143 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 143 A C 2.510 179.776 177.584 -0.529 0.000 1.202 143 A CA 2.978 54.816 52.037 -0.332 0.000 0.629 143 A CB -1.109 17.689 19.000 -0.337 0.000 0.834 143 A HN 0.374 nan 8.150 nan 0.000 0.447 144 A N -0.384 122.205 122.820 -0.386 0.000 1.958 144 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 144 A C 2.037 179.499 177.584 -0.203 0.000 1.178 144 A CA 2.830 54.709 52.037 -0.263 0.000 0.642 144 A CB -0.548 18.480 19.000 0.046 0.000 0.816 144 A HN 0.567 nan 8.150 nan 0.000 0.453 145 K N -0.380 119.937 120.400 -0.140 0.000 1.987 145 K HA -0.128 4.192 4.320 -0.000 0.000 0.216 145 K C 1.756 178.294 176.600 -0.104 0.000 1.051 145 K CA 2.247 58.481 56.287 -0.088 0.000 0.942 145 K CB -0.799 31.665 32.500 -0.060 0.000 0.722 145 K HN 0.184 nan 8.250 nan 0.000 0.444 146 V N 0.370 120.201 119.914 -0.138 0.000 2.244 146 V HA -0.178 3.942 4.120 -0.000 0.000 0.244 146 V C 2.187 178.193 176.094 -0.147 0.000 1.042 146 V CA 2.228 64.465 62.300 -0.105 0.000 1.006 146 V CB -0.351 31.412 31.823 -0.100 0.000 0.641 146 V HN 0.393 nan 8.190 nan 0.000 0.446 147 M N -0.255 119.120 119.600 -0.376 0.000 2.428 147 M HA 0.217 4.697 4.480 -0.000 0.000 0.239 147 M C 1.969 177.865 176.300 -0.673 0.000 1.121 147 M CA 0.660 55.561 55.300 -0.665 0.000 1.019 147 M CB -0.040 32.138 32.600 -0.703 0.000 1.485 147 M HN 0.403 nan 8.290 nan 0.000 0.484 148 G N 1.257 109.803 108.800 -0.424 0.000 2.480 148 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.216 148 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.216 148 G C 1.109 175.918 174.900 -0.152 0.000 1.200 148 G CA 1.105 46.069 45.100 -0.226 0.000 0.782 148 G HN 0.326 nan 8.290 nan 0.000 0.554 149 D N 0.153 120.500 120.400 -0.089 0.000 2.126 149 D HA -0.179 4.461 4.640 -0.000 0.000 0.190 149 D C 2.203 178.552 176.300 0.082 0.000 1.001 149 D CA 1.886 55.902 54.000 0.026 0.000 0.841 149 D CB -0.292 40.570 40.800 0.103 0.000 0.949 149 D HN 0.666 nan 8.370 nan 0.000 0.446 150 Y N 0.186 120.479 120.300 -0.013 0.000 2.497 150 Y HA 0.233 4.783 4.550 -0.000 0.000 0.265 150 Y C 1.195 177.100 175.900 0.008 0.000 1.111 150 Y CA -0.122 57.975 58.100 -0.005 0.000 1.288 150 Y CB -0.634 37.819 38.460 -0.012 0.000 1.082 150 Y HN -0.224 nan 8.280 nan 0.000 0.536 151 T N -0.967 113.448 114.554 -0.232 0.000 2.847 151 T HA 0.238 4.587 4.350 -0.000 0.000 0.279 151 T C -0.481 174.213 174.700 -0.011 0.000 0.984 151 T CA -0.807 61.231 62.100 -0.104 0.000 0.988 151 T CB 1.469 70.238 68.868 -0.166 0.000 1.040 151 T HN 0.097 nan 8.240 nan 0.000 0.528 152 D N 0.698 121.102 120.400 0.007 0.000 2.225 152 D HA 0.426 5.066 4.640 -0.000 0.000 0.248 152 D C -0.359 175.917 176.300 -0.040 0.000 1.096 152 D CA -0.175 53.814 54.000 -0.018 0.000 0.863 152 D CB 1.380 42.166 40.800 -0.024 0.000 1.156 152 D HN 0.482 nan 8.370 nan 0.000 0.450 153 I N 2.588 123.103 120.570 -0.091 0.000 2.362 153 I HA 0.173 4.343 4.170 -0.000 0.000 0.289 153 I C 0.218 176.170 176.117 -0.275 0.000 0.994 153 I CA -0.480 60.701 61.300 -0.199 0.000 1.158 153 I CB 1.294 39.194 38.000 -0.168 0.000 1.315 153 I HN 0.014 nan 8.210 nan 0.000 0.451 154 E N 7.114 127.124 120.200 -0.316 0.000 2.317 154 E HA 0.612 4.962 4.350 -0.000 0.000 0.270 154 E C -1.030 175.371 176.600 -0.333 0.000 0.885 154 E CA -0.689 55.522 56.400 -0.315 0.000 0.760 154 E CB 3.435 33.014 29.700 -0.202 0.000 1.227 154 E HN 0.421 nan 8.360 nan 0.000 0.434 155 I N 2.855 123.213 120.570 -0.353 0.000 2.466 155 I HA 0.435 4.604 4.170 -0.000 0.000 0.289 155 I C -0.491 175.624 176.117 -0.002 0.000 1.026 155 I CA -0.668 60.522 61.300 -0.183 0.000 1.078 155 I CB 1.470 39.368 38.000 -0.170 0.000 1.249 155 I HN 0.284 nan 8.210 nan 0.000 0.429 156 I N 5.849 126.433 120.570 0.025 0.000 2.465 156 I HA 0.426 4.595 4.170 -0.000 0.000 0.291 156 I C -0.688 175.448 176.117 0.032 0.000 1.014 156 I CA -0.499 60.825 61.300 0.040 0.000 1.093 156 I CB 2.002 39.995 38.000 -0.011 0.000 1.267 156 I HN 0.580 nan 8.210 nan 0.000 0.431 157 E N 5.204 125.405 120.200 0.002 0.000 2.367 157 E HA 0.911 5.261 4.350 -0.000 0.000 0.273 157 E C -1.510 174.958 176.600 -0.220 0.000 0.903 157 E CA -1.009 55.275 56.400 -0.192 0.000 0.764 157 E CB 2.270 31.900 29.700 -0.116 0.000 1.252 157 E HN 0.660 nan 8.360 nan 0.000 0.446 158 A N 2.048 124.612 122.820 -0.427 0.000 2.455 158 A HA 0.754 5.074 4.320 -0.000 0.000 0.300 158 A C -1.558 175.713 177.584 -0.522 0.000 1.040 158 A CA -0.633 51.218 52.037 -0.310 0.000 0.697 158 A CB 0.951 19.832 19.000 -0.198 0.000 1.265 158 A HN 0.740 nan 8.150 nan 0.000 0.407 159 H N -0.149 118.809 119.070 -0.187 0.000 2.980 159 H HA 0.516 5.072 4.556 -0.000 0.000 0.367 159 H C -0.254 174.898 175.328 -0.294 0.000 1.206 159 H CA -0.461 55.431 56.048 -0.259 0.000 1.126 159 H CB 1.142 30.674 29.762 -0.384 0.000 1.838 159 H HN 1.006 nan 8.280 nan 0.000 0.552 160 H N -0.462 118.690 119.070 0.136 0.000 3.044 160 H HA -0.083 4.473 4.556 -0.000 0.000 0.356 160 H C 1.419 176.722 175.328 -0.040 0.000 1.134 160 H CA 0.349 56.418 56.048 0.035 0.000 1.387 160 H CB 0.758 30.560 29.762 0.067 0.000 1.325 160 H HN 0.792 nan 8.280 nan 0.000 0.609 161 R N 0.745 121.232 120.500 -0.023 0.000 2.211 161 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 161 R C 0.706 176.933 176.300 -0.123 0.000 1.144 161 R CA 2.141 58.154 56.100 -0.145 0.000 0.992 161 R CB -0.681 29.469 30.300 -0.249 0.000 0.869 161 R HN 0.851 nan 8.270 nan 0.000 0.462 162 H N 0.090 119.343 119.070 0.306 0.000 2.535 162 H HA 0.141 4.696 4.556 -0.000 0.000 0.273 162 H C 0.260 175.694 175.328 0.177 0.000 0.983 162 H CA 0.090 56.268 56.048 0.217 0.000 1.238 162 H CB 0.172 30.025 29.762 0.152 0.000 1.412 162 H HN 0.127 nan 8.280 nan 0.000 0.562 163 K N 1.702 122.210 120.400 0.180 0.000 2.489 163 K HA -0.015 4.305 4.320 -0.000 0.000 0.278 163 K C 0.984 177.570 176.600 -0.024 0.000 1.000 163 K CA 0.187 56.474 56.287 -0.000 0.000 1.012 163 K CB 0.707 33.028 32.500 -0.298 0.000 0.903 163 K HN 0.182 nan 8.250 nan 0.000 0.485 164 V N -0.451 119.439 119.914 -0.039 0.000 3.605 164 V HA 0.148 4.268 4.120 -0.000 0.000 0.284 164 V C -0.274 175.767 176.094 -0.089 0.000 1.386 164 V CA -0.078 62.192 62.300 -0.050 0.000 1.053 164 V CB -0.064 31.740 31.823 -0.031 0.000 0.857 164 V HN 0.784 nan 8.190 nan 0.000 0.436 165 D N 1.486 121.812 120.400 -0.124 0.000 2.256 165 D HA 0.696 5.336 4.640 -0.000 0.000 0.246 165 D C -0.358 175.847 176.300 -0.158 0.000 1.042 165 D CA -0.140 53.771 54.000 -0.148 0.000 0.841 165 D CB 2.258 42.954 40.800 -0.173 0.000 1.223 165 D HN 0.392 nan 8.370 nan 0.000 0.470 166 A N 2.855 125.575 122.820 -0.166 0.000 2.356 166 A HA 0.694 5.014 4.320 -0.000 0.000 0.310 166 A C -2.614 174.807 177.584 -0.272 0.000 1.075 166 A CA -1.090 50.845 52.037 -0.170 0.000 0.746 166 A CB 1.005 19.933 19.000 -0.121 0.000 1.221 166 A HN 0.495 nan 8.150 nan 0.000 0.443 167 P HA 0.477 nan 4.420 nan 0.000 0.284 167 P C 0.132 177.338 177.300 -0.158 0.000 1.292 167 P CA -0.543 62.437 63.100 -0.200 0.000 0.800 167 P CB 0.560 32.081 31.700 -0.300 0.000 1.188 168 S N -1.120 114.563 115.700 -0.028 0.000 2.558 168 S HA 0.117 4.587 4.470 -0.000 0.000 0.288 168 S C 1.540 176.108 174.600 -0.054 0.000 1.318 168 S CA 0.070 58.268 58.200 -0.003 0.000 1.056 168 S CB 0.107 63.529 63.200 0.370 0.000 0.853 168 S HN 0.652 nan 8.310 nan 0.000 0.505 169 G N 1.949 110.681 108.800 -0.113 0.000 2.448 169 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.219 169 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.219 169 G C 1.205 176.032 174.900 -0.122 0.000 1.127 169 G CA 1.050 46.072 45.100 -0.129 0.000 0.766 169 G HN 0.769 nan 8.290 nan 0.000 0.552 170 T N 1.534 116.023 114.554 -0.109 0.000 2.777 170 T HA 0.058 4.408 4.350 -0.000 0.000 0.266 170 T C 2.853 177.469 174.700 -0.139 0.000 1.040 170 T CA 1.349 63.327 62.100 -0.203 0.000 1.141 170 T CB -0.362 68.259 68.868 -0.410 0.000 0.868 170 T HN 0.374 nan 8.240 nan 0.000 0.444 171 A N 1.591 124.423 122.820 0.020 0.000 1.859 171 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 171 A C 2.289 179.953 177.584 0.134 0.000 1.198 171 A CA 1.578 53.716 52.037 0.168 0.000 0.629 171 A CB -1.093 18.049 19.000 0.236 0.000 0.830 171 A HN 0.463 nan 8.150 nan 0.000 0.446 172 L N -0.657 120.555 121.223 -0.018 0.000 2.079 172 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 172 L C 3.049 179.919 176.870 0.001 0.000 1.081 172 L CA 1.283 56.109 54.840 -0.025 0.000 0.752 172 L CB -0.536 41.456 42.059 -0.111 0.000 0.896 172 L HN 0.444 nan 8.230 nan 0.000 0.433 173 A N -0.556 122.231 122.820 -0.055 0.000 1.933 173 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 173 A C 2.310 179.865 177.584 -0.047 0.000 1.175 173 A CA 1.840 53.829 52.037 -0.079 0.000 0.628 173 A CB -0.465 18.452 19.000 -0.139 0.000 0.814 173 A HN 0.359 nan 8.150 nan 0.000 0.444 174 M N -0.644 118.943 119.600 -0.021 0.000 2.099 174 M HA -0.058 4.421 4.480 -0.000 0.000 0.262 174 M C 2.346 178.656 176.300 0.016 0.000 1.067 174 M CA 1.410 56.706 55.300 -0.007 0.000 1.124 174 M CB -0.618 31.987 32.600 0.008 0.000 1.353 174 M HN 0.490 nan 8.290 nan 0.000 0.410 175 G N -0.082 108.779 108.800 0.102 0.000 2.491 175 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.218 175 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.218 175 G C 1.352 176.239 174.900 -0.023 0.000 1.180 175 G CA 1.219 46.386 45.100 0.110 0.000 0.774 175 G HN 0.470 nan 8.290 nan 0.000 0.562 176 E N 0.231 120.395 120.200 -0.061 0.000 2.058 176 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 176 E C 2.957 179.426 176.600 -0.218 0.000 0.997 176 E CA 0.911 57.174 56.400 -0.228 0.000 0.801 176 E CB -0.242 29.385 29.700 -0.122 0.000 0.746 176 E HN 0.381 nan 8.360 nan 0.000 0.450 177 A N 0.946 123.724 122.820 -0.069 0.000 1.884 177 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 177 A C 2.153 179.734 177.584 -0.005 0.000 1.197 177 A CA 1.624 53.654 52.037 -0.012 0.000 0.637 177 A CB -0.774 18.224 19.000 -0.003 0.000 0.827 177 A HN 0.227 nan 8.150 nan 0.000 0.450 178 I N -0.612 119.951 120.570 -0.011 0.000 2.090 178 I HA -0.284 3.886 4.170 -0.000 0.000 0.236 178 I C 3.056 179.163 176.117 -0.016 0.000 1.064 178 I CA 1.091 62.406 61.300 0.024 0.000 1.324 178 I CB -0.586 37.432 38.000 0.030 0.000 1.044 178 I HN 0.386 nan 8.210 nan 0.000 0.399 179 A N 0.593 123.357 122.820 -0.093 0.000 1.909 179 A HA -0.322 3.998 4.320 -0.000 0.000 0.221 179 A C 2.147 179.699 177.584 -0.053 0.000 1.223 179 A CA 2.354 54.318 52.037 -0.123 0.000 0.658 179 A CB -1.262 17.588 19.000 -0.250 0.000 0.831 179 A HN 0.517 nan 8.150 nan 0.000 0.462 180 H N -0.772 118.308 119.070 0.017 0.000 2.491 180 H HA 0.160 4.716 4.556 -0.000 0.000 0.290 180 H C 2.266 177.598 175.328 0.006 0.000 1.050 180 H CA 0.918 56.971 56.048 0.009 0.000 1.309 180 H CB -0.609 29.155 29.762 0.003 0.000 1.392 180 H HN 0.558 nan 8.280 nan 0.000 0.554 181 A N 0.570 123.452 122.820 0.104 0.000 2.167 181 A HA 0.069 4.389 4.320 -0.000 0.000 0.214 181 A C 1.705 179.314 177.584 0.040 0.000 1.151 181 A CA 0.419 52.492 52.037 0.060 0.000 0.735 181 A CB -0.225 18.798 19.000 0.039 0.000 0.802 181 A HN 0.291 nan 8.150 nan 0.000 0.467 182 L N -0.852 120.399 121.223 0.046 0.000 3.141 182 L HA 0.196 4.535 4.340 -0.000 0.000 0.267 182 L C -0.467 176.429 176.870 0.044 0.000 1.281 182 L CA -0.227 54.632 54.840 0.032 0.000 1.037 182 L CB -0.286 41.784 42.059 0.019 0.000 1.407 182 L HN 0.225 nan 8.230 nan 0.000 0.566 183 D N 1.224 121.662 120.400 0.063 0.000 2.860 183 D HA -0.215 4.425 4.640 -0.000 0.000 0.229 183 D C 0.246 176.589 176.300 0.072 0.000 1.169 183 D CA 1.308 55.346 54.000 0.064 0.000 0.737 183 D CB -0.328 40.494 40.800 0.037 0.000 1.080 183 D HN 0.533 nan 8.370 nan 0.000 0.424 184 K N -0.394 120.059 120.400 0.088 0.000 2.400 184 K HA 0.637 4.957 4.320 -0.000 0.000 0.246 184 K C -0.920 175.743 176.600 0.105 0.000 0.995 184 K CA -0.983 55.348 56.287 0.073 0.000 0.840 184 K CB 2.059 34.579 32.500 0.034 0.000 1.293 184 K HN -0.082 nan 8.250 nan 0.000 0.445 185 D N 1.125 121.577 120.400 0.087 0.000 2.256 185 D HA 0.141 4.781 4.640 -0.000 0.000 0.240 185 D C 0.936 177.255 176.300 0.033 0.000 1.062 185 D CA -0.612 53.448 54.000 0.101 0.000 0.832 185 D CB 1.286 42.162 40.800 0.126 0.000 1.135 185 D HN 0.622 nan 8.370 nan 0.000 0.484 186 L N 3.612 124.826 121.223 -0.015 0.000 2.137 186 L HA -0.272 4.068 4.340 -0.000 0.000 0.213 186 L C 2.484 179.384 176.870 0.050 0.000 1.085 186 L CA 2.295 57.139 54.840 0.007 0.000 0.760 186 L CB -0.335 41.733 42.059 0.015 0.000 0.893 186 L HN 0.593 nan 8.230 nan 0.000 0.434 187 K N -0.543 119.896 120.400 0.065 0.000 2.152 187 K HA -0.234 4.085 4.320 -0.000 0.000 0.206 187 K C 1.560 178.188 176.600 0.047 0.000 1.048 187 K CA 1.934 58.265 56.287 0.074 0.000 0.933 187 K CB -0.988 31.554 32.500 0.071 0.000 0.721 187 K HN 0.577 nan 8.250 nan 0.000 0.447 188 D N -0.177 120.242 120.400 0.032 0.000 2.097 188 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 188 D C 1.785 178.082 176.300 -0.005 0.000 0.984 188 D CA 1.771 55.781 54.000 0.016 0.000 0.826 188 D CB -0.510 40.301 40.800 0.019 0.000 0.973 188 D HN 0.724 nan 8.370 nan 0.000 0.460 189 C N 0.191 119.480 119.300 -0.018 0.000 2.638 189 C HA 0.829 5.289 4.460 -0.000 0.000 0.282 189 C C 0.635 175.571 174.990 -0.090 0.000 1.473 189 C CA -1.382 57.607 59.018 -0.049 0.000 1.781 189 C CB -0.964 26.749 27.740 -0.046 0.000 2.780 189 C HN 0.124 nan 8.230 nan 0.000 0.531 190 A N 0.821 123.576 122.820 -0.108 0.000 2.306 190 A HA 0.785 5.105 4.320 -0.000 0.000 0.314 190 A C -0.504 176.852 177.584 -0.381 0.000 1.164 190 A CA -0.237 51.664 52.037 -0.227 0.000 0.822 190 A CB 0.748 19.603 19.000 -0.242 0.000 1.130 190 A HN 0.722 nan 8.150 nan 0.000 0.496 191 V N 2.595 122.276 119.914 -0.389 0.000 2.525 191 V HA 0.277 4.396 4.120 -0.000 0.000 0.299 191 V C -0.496 175.465 176.094 -0.222 0.000 1.034 191 V CA -0.203 61.923 62.300 -0.289 0.000 0.863 191 V CB 0.923 32.661 31.823 -0.141 0.000 0.999 191 V HN 0.936 nan 8.190 nan 0.000 0.423 192 Y N 1.681 122.078 120.300 0.161 0.000 2.479 192 Y HA 0.215 4.765 4.550 -0.000 0.000 0.283 192 Y C 1.470 177.424 175.900 0.090 0.000 1.109 192 Y CA 0.297 58.487 58.100 0.151 0.000 1.239 192 Y CB 0.430 38.919 38.460 0.048 0.000 1.108 192 Y HN 0.664 nan 8.280 nan 0.000 0.548 193 S N 0.393 116.193 115.700 0.166 0.000 2.526 193 S HA 0.742 5.212 4.470 -0.000 0.000 0.293 193 S C -0.745 173.885 174.600 0.050 0.000 1.092 193 S CA -0.941 57.319 58.200 0.100 0.000 0.980 193 S CB 2.366 65.617 63.200 0.085 0.000 1.048 193 S HN 0.206 nan 8.310 nan 0.000 0.483 194 R N 1.384 121.907 120.500 0.038 0.000 2.472 194 R HA 0.460 4.800 4.340 -0.000 0.000 0.294 194 R C -1.249 175.062 176.300 0.018 0.000 1.243 194 R CA -0.233 55.878 56.100 0.019 0.000 1.023 194 R CB 1.419 31.728 30.300 0.014 0.000 1.157 194 R HN 0.864 nan 8.270 nan 0.000 0.530 195 E N 2.219 122.426 120.200 0.011 0.000 2.290 195 E HA 0.490 4.840 4.350 -0.000 0.000 0.274 195 E C -0.458 176.144 176.600 0.003 0.000 0.889 195 E CA -0.463 55.943 56.400 0.011 0.000 0.760 195 E CB 1.718 31.425 29.700 0.012 0.000 1.206 195 E HN 0.663 nan 8.360 nan 0.000 0.419 196 G N 3.294 112.103 108.800 0.014 0.000 2.860 196 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.553 196 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.553 196 G C -0.364 174.559 174.900 0.039 0.000 1.439 196 G CA -0.093 45.020 45.100 0.022 0.000 0.879 196 G HN 0.923 nan 8.290 nan 0.000 0.545 197 H N 0.747 119.819 119.070 0.003 0.000 3.191 197 H HA 0.386 4.942 4.556 -0.000 0.000 0.261 197 H C 0.975 176.304 175.328 0.002 0.000 1.013 197 H CA 0.853 56.902 56.048 0.002 0.000 1.457 197 H CB -0.315 29.448 29.762 0.001 0.000 1.535 197 H HN 0.918 nan 8.280 nan 0.000 0.518 198 T N 1.654 116.222 114.554 0.022 0.000 2.880 198 T HA 0.547 4.896 4.350 -0.000 0.000 0.279 198 T C 1.069 175.820 174.700 0.086 0.000 0.990 198 T CA -0.349 61.729 62.100 -0.037 0.000 0.938 198 T CB 1.446 70.308 68.868 -0.010 0.000 1.206 198 T HN 0.612 nan 8.240 nan 0.000 0.573 199 G N -0.575 108.251 108.800 0.044 0.000 2.666 199 G HA2 0.466 4.426 3.960 -0.000 0.000 0.207 199 G HA3 0.466 4.426 3.960 -0.000 0.000 0.207 199 G C -0.317 174.616 174.900 0.056 0.000 1.481 199 G CA -0.724 44.423 45.100 0.079 0.000 1.071 199 G HN 0.827 nan 8.290 nan 0.000 0.572 200 E N -0.228 119.994 120.200 0.036 0.000 2.314 200 E HA 0.185 4.535 4.350 -0.000 0.000 0.262 200 E C -0.076 176.529 176.600 0.009 0.000 1.093 200 E CA -0.623 55.790 56.400 0.021 0.000 0.908 200 E CB 1.300 31.009 29.700 0.016 0.000 1.091 200 E HN 0.276 nan 8.360 nan 0.000 0.425 201 R N 1.494 121.994 120.500 0.001 0.000 2.474 201 R HA 0.019 4.359 4.340 -0.000 0.000 0.339 201 R C -0.600 175.693 176.300 -0.012 0.000 1.033 201 R CA -0.216 55.877 56.100 -0.012 0.000 0.997 201 R CB -0.196 30.092 30.300 -0.019 0.000 0.963 201 R HN 0.228 nan 8.270 nan 0.000 0.438 202 V N 8.940 128.845 119.914 -0.015 0.000 2.479 202 V HA -0.028 4.092 4.120 -0.000 0.000 0.284 202 V C -1.398 174.686 176.094 -0.018 0.000 0.981 202 V CA -0.641 61.651 62.300 -0.014 0.000 1.139 202 V CB -0.232 31.580 31.823 -0.018 0.000 0.947 202 V HN 0.792 nan 8.190 nan 0.000 0.468 203 P HA 0.044 nan 4.420 nan 0.000 0.264 203 P C 0.987 178.280 177.300 -0.011 0.000 1.179 203 P CA 1.393 64.489 63.100 -0.006 0.000 0.763 203 P CB 0.843 32.546 31.700 0.006 0.000 0.806 204 G N 1.566 110.357 108.800 -0.014 0.000 2.345 204 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 204 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 204 G C 0.474 175.349 174.900 -0.041 0.000 1.058 204 G CA 0.366 45.455 45.100 -0.018 0.000 0.632 204 G HN 0.917 nan 8.290 nan 0.000 0.508 205 T N -0.256 114.264 114.554 -0.057 0.000 2.649 205 T HA 0.475 4.825 4.350 -0.000 0.000 0.337 205 T C 0.422 175.040 174.700 -0.136 0.000 1.070 205 T CA 0.650 62.695 62.100 -0.092 0.000 1.052 205 T CB 1.043 69.853 68.868 -0.098 0.000 0.994 205 T HN 0.889 nan 8.240 nan 0.000 0.544 206 I N 1.073 121.520 120.570 -0.205 0.000 2.503 206 I HA 0.458 4.627 4.170 -0.000 0.000 0.282 206 I C 0.721 176.527 176.117 -0.519 0.000 1.059 206 I CA -0.983 60.115 61.300 -0.336 0.000 1.081 206 I CB 1.559 39.353 38.000 -0.342 0.000 1.210 206 I HN 0.961 nan 8.210 nan 0.000 0.450 207 G N 4.743 113.254 108.800 -0.481 0.000 2.477 207 G HA2 0.746 4.706 3.960 -0.000 0.000 0.304 207 G HA3 0.746 4.706 3.960 -0.000 0.000 0.304 207 G C -1.227 173.298 174.900 -0.625 0.000 1.175 207 G CA -0.222 44.623 45.100 -0.425 0.000 0.907 207 G HN 0.326 nan 8.290 nan 0.000 0.509 208 F N -0.383 119.546 119.950 -0.035 0.000 2.565 208 F HA 0.662 5.189 4.527 -0.000 0.000 0.313 208 F C 0.358 176.175 175.800 0.029 0.000 1.091 208 F CA -0.755 57.261 58.000 0.026 0.000 0.915 208 F CB 2.721 41.800 39.000 0.133 0.000 1.208 208 F HN 0.638 nan 8.300 nan 0.000 0.453 209 A N 1.349 124.294 122.820 0.209 0.000 2.343 209 A HA 0.789 5.109 4.320 -0.000 0.000 0.308 209 A C -0.943 176.702 177.584 0.102 0.000 1.092 209 A CA -0.597 51.508 52.037 0.113 0.000 0.751 209 A CB 1.020 20.048 19.000 0.047 0.000 1.203 209 A HN 0.649 nan 8.150 nan 0.000 0.452 210 T N 2.182 116.778 114.554 0.070 0.000 2.791 210 T HA 0.506 4.855 4.350 -0.000 0.000 0.288 210 T C -0.526 174.176 174.700 0.003 0.000 0.999 210 T CA -0.266 61.855 62.100 0.036 0.000 0.952 210 T CB 1.048 69.933 68.868 0.029 0.000 0.938 210 T HN 0.435 nan 8.240 nan 0.000 0.444 211 V N 4.792 124.693 119.914 -0.021 0.000 2.483 211 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 211 V C -0.144 175.924 176.094 -0.044 0.000 1.035 211 V CA -0.889 61.391 62.300 -0.034 0.000 0.896 211 V CB 1.607 33.401 31.823 -0.048 0.000 0.986 211 V HN 0.640 nan 8.190 nan 0.000 0.447 212 R N 3.442 123.918 120.500 -0.040 0.000 2.473 212 R HA 0.834 5.174 4.340 -0.000 0.000 0.303 212 R C -0.826 175.447 176.300 -0.045 0.000 1.002 212 R CA -0.331 55.739 56.100 -0.050 0.000 0.884 212 R CB 1.660 31.931 30.300 -0.049 0.000 1.173 212 R HN 0.862 nan 8.270 nan 0.000 0.464 213 A N 1.035 123.829 122.820 -0.043 0.000 2.582 213 A HA 0.659 4.978 4.320 -0.000 0.000 0.297 213 A C 0.262 177.839 177.584 -0.012 0.000 1.059 213 A CA -0.044 51.974 52.037 -0.032 0.000 0.705 213 A CB 1.224 20.208 19.000 -0.027 0.000 1.279 213 A HN 0.812 nan 8.150 nan 0.000 0.404 214 G N 1.770 110.560 108.800 -0.017 0.000 2.581 214 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.291 214 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.291 214 G C 0.200 175.131 174.900 0.053 0.000 1.277 214 G CA 1.256 46.359 45.100 0.005 0.000 0.959 214 G HN 2.079 nan 8.290 nan 0.000 0.554 215 D N 0.167 120.609 120.400 0.070 0.000 2.460 215 D HA 0.248 4.888 4.640 -0.000 0.000 0.229 215 D C 0.995 177.388 176.300 0.153 0.000 1.170 215 D CA -0.441 53.627 54.000 0.114 0.000 0.827 215 D CB -0.584 40.259 40.800 0.071 0.000 0.973 215 D HN 0.660 nan 8.370 nan 0.000 0.496 216 I N 1.112 121.771 120.570 0.148 0.000 2.664 216 I HA -0.123 4.047 4.170 -0.000 0.000 0.284 216 I C 1.603 177.862 176.117 0.236 0.000 1.154 216 I CA -0.357 61.016 61.300 0.121 0.000 1.402 216 I CB 1.187 39.204 38.000 0.029 0.000 1.395 216 I HN -0.141 nan 8.210 nan 0.000 0.545 217 V N 6.024 126.073 119.914 0.224 0.000 2.237 217 V HA -0.041 4.079 4.120 -0.000 0.000 0.245 217 V C 1.112 177.447 176.094 0.401 0.000 1.046 217 V CA 1.622 64.132 62.300 0.349 0.000 1.007 217 V CB -0.755 31.229 31.823 0.269 0.000 0.638 217 V HN 1.012 nan 8.190 nan 0.000 0.445 218 G N -0.192 108.731 108.800 0.204 0.000 2.289 218 G HA2 0.460 4.420 3.960 -0.000 0.000 0.315 218 G HA3 0.460 4.420 3.960 -0.000 0.000 0.315 218 G C -1.324 173.566 174.900 -0.018 0.000 1.587 218 G CA -0.638 44.471 45.100 0.015 0.000 0.949 218 G HN 0.228 nan 8.290 nan 0.000 0.626 219 E N 1.173 121.183 120.200 -0.318 0.000 2.224 219 E HA 0.520 4.869 4.350 -0.000 0.000 0.265 219 E C -1.250 175.156 176.600 -0.324 0.000 0.878 219 E CA -0.799 55.504 56.400 -0.162 0.000 0.759 219 E CB 2.160 31.785 29.700 -0.125 0.000 1.164 219 E HN 0.624 nan 8.360 nan 0.000 0.414 220 H N 0.387 119.476 119.070 0.032 0.000 2.600 220 H HA 0.462 5.018 4.556 -0.000 0.000 0.357 220 H C -0.944 174.402 175.328 0.030 0.000 1.106 220 H CA -0.468 55.599 56.048 0.032 0.000 1.193 220 H CB 2.120 31.919 29.762 0.062 0.000 1.594 220 H HN 0.241 nan 8.280 nan 0.000 0.526 221 T N 1.935 116.556 114.554 0.111 0.000 2.881 221 T HA 0.665 5.015 4.350 -0.000 0.000 0.290 221 T C -0.699 173.989 174.700 -0.021 0.000 1.000 221 T CA -0.746 61.375 62.100 0.036 0.000 0.978 221 T CB 1.344 70.209 68.868 -0.005 0.000 0.997 221 T HN 0.693 nan 8.240 nan 0.000 0.443 222 A N 3.839 126.615 122.820 -0.073 0.000 2.271 222 A HA 0.823 5.143 4.320 -0.000 0.000 0.317 222 A C -0.367 177.039 177.584 -0.297 0.000 1.245 222 A CA -0.709 51.197 52.037 -0.220 0.000 0.857 222 A CB 0.577 19.451 19.000 -0.211 0.000 1.175 222 A HN 0.883 nan 8.150 nan 0.000 0.512 223 M N 3.215 122.570 119.600 -0.408 0.000 2.190 223 M HA 0.678 5.158 4.480 -0.000 0.000 0.312 223 M C -2.138 173.893 176.300 -0.447 0.000 0.990 223 M CA -0.420 54.682 55.300 -0.330 0.000 0.927 223 M CB 0.835 33.330 32.600 -0.175 0.000 1.571 223 M HN 0.525 nan 8.290 nan 0.000 0.427 224 F N 4.260 124.166 119.950 -0.074 0.000 2.311 224 F HA 0.631 5.158 4.527 -0.000 0.000 0.371 224 F C 0.191 175.941 175.800 -0.084 0.000 1.083 224 F CA -0.657 57.283 58.000 -0.101 0.000 1.113 224 F CB 1.276 40.207 39.000 -0.115 0.000 1.349 224 F HN 0.648 nan 8.300 nan 0.000 0.470 225 A N 2.534 125.398 122.820 0.072 0.000 2.292 225 A HA 0.658 4.978 4.320 -0.000 0.000 0.319 225 A C -0.836 176.775 177.584 0.045 0.000 1.206 225 A CA -0.359 51.702 52.037 0.041 0.000 0.835 225 A CB 0.897 19.902 19.000 0.007 0.000 1.164 225 A HN 0.569 nan 8.150 nan 0.000 0.505 226 D N 0.684 121.122 120.400 0.063 0.000 2.533 226 D HA 0.483 5.123 4.640 -0.000 0.000 0.247 226 D C -0.305 176.042 176.300 0.077 0.000 1.056 226 D CA -0.473 53.590 54.000 0.104 0.000 1.054 226 D CB 1.235 42.137 40.800 0.169 0.000 1.400 226 D HN 0.457 nan 8.370 nan 0.000 0.533 227 I N -0.194 120.423 120.570 0.078 0.000 2.337 227 I HA 0.580 4.750 4.170 -0.000 0.000 0.291 227 I C 0.897 177.041 176.117 0.045 0.000 1.046 227 I CA 0.043 61.372 61.300 0.048 0.000 1.324 227 I CB -0.039 37.983 38.000 0.036 0.000 1.409 227 I HN 0.689 nan 8.210 nan 0.000 0.494 228 G N 5.029 113.850 108.800 0.035 0.000 2.278 228 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.210 228 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.210 228 G C -0.101 174.819 174.900 0.034 0.000 1.000 228 G CA 0.232 45.350 45.100 0.031 0.000 0.635 228 G HN 1.108 nan 8.290 nan 0.000 0.495 229 E N -0.932 119.294 120.200 0.044 0.000 2.409 229 E HA 0.685 5.034 4.350 -0.000 0.000 0.280 229 E C -0.787 175.843 176.600 0.050 0.000 1.079 229 E CA -1.103 55.323 56.400 0.044 0.000 0.840 229 E CB 1.093 30.822 29.700 0.048 0.000 1.309 229 E HN 0.858 nan 8.360 nan 0.000 0.447 230 R N 1.243 121.770 120.500 0.046 0.000 2.643 230 R HA 0.594 4.933 4.340 -0.000 0.000 0.269 230 R C -1.571 174.765 176.300 0.061 0.000 1.037 230 R CA -1.037 55.096 56.100 0.054 0.000 0.894 230 R CB 1.485 31.806 30.300 0.036 0.000 1.238 230 R HN 0.513 nan 8.270 nan 0.000 0.459 231 L N 1.932 123.215 121.223 0.101 0.000 2.329 231 L HA 0.517 4.857 4.340 -0.000 0.000 0.279 231 L C -0.766 176.167 176.870 0.105 0.000 1.014 231 L CA -0.705 54.204 54.840 0.114 0.000 0.814 231 L CB 2.048 44.205 42.059 0.162 0.000 1.257 231 L HN 0.817 nan 8.230 nan 0.000 0.424 232 E N 5.282 125.519 120.200 0.062 0.000 2.224 232 E HA 0.475 4.825 4.350 -0.000 0.000 0.265 232 E C -1.228 175.393 176.600 0.035 0.000 0.878 232 E CA -0.497 55.915 56.400 0.020 0.000 0.759 232 E CB 2.887 32.587 29.700 0.001 0.000 1.164 232 E HN 0.444 nan 8.360 nan 0.000 0.414 233 I N 2.173 122.758 120.570 0.025 0.000 2.378 233 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 233 I C -0.348 175.795 176.117 0.043 0.000 0.992 233 I CA -0.435 60.893 61.300 0.047 0.000 1.154 233 I CB 1.966 40.008 38.000 0.070 0.000 1.315 233 I HN 0.349 nan 8.210 nan 0.000 0.448 234 T N 3.999 118.587 114.554 0.057 0.000 2.916 234 T HA 0.329 4.679 4.350 -0.000 0.000 0.298 234 T C -1.052 173.712 174.700 0.107 0.000 1.031 234 T CA -0.534 61.611 62.100 0.074 0.000 0.993 234 T CB 1.518 70.407 68.868 0.035 0.000 1.045 234 T HN 0.454 nan 8.240 nan 0.000 0.454 235 H N 2.565 121.678 119.070 0.071 0.000 2.495 235 H HA 0.542 5.098 4.556 -0.000 0.000 0.348 235 H C -1.113 174.274 175.328 0.098 0.000 1.113 235 H CA -0.606 55.493 56.048 0.085 0.000 1.195 235 H CB 1.255 31.078 29.762 0.102 0.000 1.521 235 H HN 0.502 nan 8.280 nan 0.000 0.509 236 K N 3.172 123.270 120.400 -0.503 0.000 2.507 236 K HA 0.538 4.858 4.320 -0.000 0.000 0.252 236 K C -1.147 175.301 176.600 -0.252 0.000 0.943 236 K CA -0.877 55.291 56.287 -0.198 0.000 0.808 236 K CB 2.315 34.739 32.500 -0.126 0.000 1.142 236 K HN 0.576 nan 8.250 nan 0.000 0.426 237 A N 1.552 124.439 122.820 0.111 0.000 2.260 237 A HA 0.269 4.589 4.320 -0.000 0.000 0.308 237 A C 0.904 178.524 177.584 0.061 0.000 1.254 237 A CA -0.475 51.663 52.037 0.168 0.000 0.874 237 A CB 0.401 19.645 19.000 0.406 0.000 1.153 237 A HN 0.815 nan 8.150 nan 0.000 0.527 238 S N 1.315 117.007 115.700 -0.012 0.000 2.478 238 S HA 0.183 4.653 4.470 -0.000 0.000 0.222 238 S C 0.748 175.340 174.600 -0.014 0.000 1.008 238 S CA 0.607 58.800 58.200 -0.011 0.000 0.928 238 S CB -0.278 62.905 63.200 -0.029 0.000 0.781 238 S HN 1.727 nan 8.310 nan 0.000 0.518 239 S N -0.252 115.412 115.700 -0.061 0.000 2.533 239 S HA 0.545 5.015 4.470 -0.000 0.000 0.271 239 S C -0.091 174.413 174.600 -0.160 0.000 1.143 239 S CA -0.942 57.219 58.200 -0.064 0.000 0.891 239 S CB 1.741 64.906 63.200 -0.059 0.000 1.105 239 S HN 0.138 nan 8.310 nan 0.000 0.468 240 R N 0.455 120.916 120.500 -0.064 0.000 2.241 240 R HA -0.038 4.302 4.340 -0.000 0.000 0.224 240 R C 1.863 178.086 176.300 -0.129 0.000 1.101 240 R CA 1.315 57.391 56.100 -0.040 0.000 0.995 240 R CB -0.364 30.022 30.300 0.144 0.000 0.870 240 R HN 0.740 nan 8.270 nan 0.000 0.463 241 M N 0.072 119.597 119.600 -0.126 0.000 2.202 241 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 241 M C 1.496 177.713 176.300 -0.138 0.000 1.063 241 M CA 1.847 57.084 55.300 -0.104 0.000 1.097 241 M CB -0.319 32.234 32.600 -0.078 0.000 1.382 241 M HN 0.011 nan 8.290 nan 0.000 0.413 242 T N 0.018 114.416 114.554 -0.260 0.000 2.788 242 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 242 T C 1.417 176.047 174.700 -0.116 0.000 1.044 242 T CA 1.595 63.558 62.100 -0.228 0.000 1.139 242 T CB -0.565 68.124 68.868 -0.300 0.000 0.867 242 T HN 0.328 nan 8.240 nan 0.000 0.454 243 F N 1.862 121.883 119.950 0.117 0.000 2.259 243 F HA 0.286 4.813 4.527 -0.000 0.000 0.298 243 F C 2.640 178.449 175.800 0.015 0.000 1.088 243 F CA -0.166 57.936 58.000 0.169 0.000 1.358 243 F CB -1.397 37.746 39.000 0.237 0.000 1.040 243 F HN 0.143 nan 8.300 nan 0.000 0.505 244 A N 1.134 123.990 122.820 0.061 0.000 1.841 244 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 244 A C 2.169 179.709 177.584 -0.073 0.000 1.199 244 A CA 2.047 54.021 52.037 -0.105 0.000 0.621 244 A CB -1.042 17.894 19.000 -0.106 0.000 0.835 244 A HN 0.341 nan 8.150 nan 0.000 0.445 245 N N 0.322 119.007 118.700 -0.024 0.000 2.192 245 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 245 N C 1.705 177.248 175.510 0.054 0.000 1.013 245 N CA 1.442 54.494 53.050 0.004 0.000 0.863 245 N CB -0.864 37.629 38.487 0.009 0.000 0.990 245 N HN 0.535 nan 8.380 nan 0.000 0.430 246 G N 0.518 109.388 108.800 0.117 0.000 2.404 246 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 246 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 246 G C 1.656 176.702 174.900 0.242 0.000 1.174 246 G CA 1.123 46.370 45.100 0.245 0.000 0.780 246 G HN 0.453 nan 8.290 nan 0.000 0.537 247 A N -0.107 122.701 122.820 -0.020 0.000 1.930 247 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 247 A C 2.594 180.122 177.584 -0.094 0.000 1.175 247 A CA 1.643 53.494 52.037 -0.310 0.000 0.627 247 A CB -0.567 18.012 19.000 -0.701 0.000 0.815 247 A HN 0.236 nan 8.150 nan 0.000 0.443 248 V N 0.158 120.025 119.914 -0.077 0.000 2.223 248 V HA -0.294 3.825 4.120 -0.000 0.000 0.244 248 V C 2.586 178.708 176.094 0.048 0.000 1.045 248 V CA 2.421 64.703 62.300 -0.029 0.000 1.000 248 V CB -0.798 31.002 31.823 -0.037 0.000 0.635 248 V HN 0.578 nan 8.190 nan 0.000 0.445 249 R N 0.270 120.814 120.500 0.073 0.000 2.211 249 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 249 R C 2.380 178.781 176.300 0.168 0.000 1.144 249 R CA 1.544 57.714 56.100 0.115 0.000 0.992 249 R CB -0.527 29.838 30.300 0.109 0.000 0.869 249 R HN 0.524 nan 8.270 nan 0.000 0.462 250 S N 0.760 116.563 115.700 0.172 0.000 2.345 250 S HA -0.114 4.355 4.470 -0.000 0.000 0.220 250 S C 2.218 176.960 174.600 0.237 0.000 1.031 250 S CA 0.999 59.326 58.200 0.213 0.000 0.996 250 S CB -0.410 62.977 63.200 0.313 0.000 0.882 250 S HN 0.491 nan 8.310 nan 0.000 0.445 251 A N 1.798 124.717 122.820 0.166 0.000 1.915 251 A HA -0.174 4.145 4.320 -0.000 0.000 0.220 251 A C 2.171 179.846 177.584 0.151 0.000 1.198 251 A CA 1.636 53.756 52.037 0.138 0.000 0.647 251 A CB -1.057 17.989 19.000 0.076 0.000 0.825 251 A HN 0.441 nan 8.150 nan 0.000 0.456 252 L N -2.670 118.643 121.223 0.150 0.000 1.989 252 L HA -0.236 4.103 4.340 -0.000 0.000 0.211 252 L C 2.487 179.472 176.870 0.191 0.000 1.071 252 L CA 2.033 56.959 54.840 0.143 0.000 0.749 252 L CB -0.382 41.758 42.059 0.136 0.000 0.890 252 L HN 0.752 nan 8.230 nan 0.000 0.431 253 W N 0.485 121.804 121.300 0.031 0.000 2.325 253 W HA -0.265 4.395 4.660 -0.000 0.000 0.299 253 W C 2.076 178.586 176.519 -0.015 0.000 1.215 253 W CA 1.500 58.858 57.345 0.021 0.000 1.244 253 W CB -0.254 29.225 29.460 0.033 0.000 1.140 253 W HN 0.070 nan 8.180 nan 0.000 0.523 254 L N 1.214 122.568 121.223 0.219 0.000 2.642 254 L HA -0.115 4.225 4.340 -0.000 0.000 0.236 254 L C 1.653 178.498 176.870 -0.041 0.000 1.169 254 L CA 0.871 55.735 54.840 0.040 0.000 0.851 254 L CB -1.368 40.740 42.059 0.081 0.000 0.968 254 L HN -0.097 nan 8.230 nan 0.000 0.453 255 S N 0.869 116.543 115.700 -0.043 0.000 2.589 255 S HA 0.304 4.774 4.470 -0.000 0.000 0.306 255 S C 1.355 175.898 174.600 -0.096 0.000 1.221 255 S CA 0.221 58.392 58.200 -0.048 0.000 1.159 255 S CB -0.008 63.173 63.200 -0.031 0.000 0.990 255 S HN 0.639 nan 8.310 nan 0.000 0.514 256 G N 3.216 111.980 108.800 -0.061 0.000 2.175 256 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 256 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 256 G C -0.138 174.724 174.900 -0.063 0.000 0.982 256 G CA 0.113 45.176 45.100 -0.062 0.000 0.641 256 G HN 0.763 nan 8.290 nan 0.000 0.527 257 K N 0.782 121.135 120.400 -0.078 0.000 2.316 257 K HA 0.536 4.856 4.320 -0.000 0.000 0.289 257 K C 0.999 177.603 176.600 0.007 0.000 1.070 257 K CA 0.114 56.369 56.287 -0.053 0.000 0.928 257 K CB 1.417 33.836 32.500 -0.135 0.000 1.039 257 K HN 0.375 nan 8.250 nan 0.000 0.480 258 E N 1.893 122.116 120.200 0.039 0.000 2.021 258 E HA -0.037 4.313 4.350 -0.000 0.000 0.189 258 E C 0.075 176.723 176.600 0.080 0.000 0.980 258 E CA 0.757 57.187 56.400 0.050 0.000 0.803 258 E CB 0.291 30.017 29.700 0.043 0.000 0.766 258 E HN 0.431 nan 8.360 nan 0.000 0.449 259 S N -1.641 114.136 115.700 0.128 0.000 2.638 259 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 259 S C -0.671 174.107 174.600 0.296 0.000 1.157 259 S CA -0.157 58.141 58.200 0.162 0.000 0.826 259 S CB 1.398 64.662 63.200 0.107 0.000 1.139 259 S HN 0.766 nan 8.310 nan 0.000 0.474 260 G N 0.609 109.584 108.800 0.291 0.000 2.570 260 G HA2 0.046 4.006 3.960 -0.000 0.000 0.686 260 G HA3 0.046 4.006 3.960 -0.000 0.000 0.686 260 G C -1.516 173.744 174.900 0.601 0.000 1.257 260 G CA -0.434 44.890 45.100 0.373 0.000 0.846 260 G HN 1.202 nan 8.290 nan 0.000 0.627 261 L N 0.724 122.175 121.223 0.380 0.000 2.264 261 L HA 0.818 5.158 4.340 -0.000 0.000 0.289 261 L C -0.420 176.738 176.870 0.480 0.000 1.044 261 L CA -0.873 54.231 54.840 0.439 0.000 0.807 261 L CB 0.330 42.514 42.059 0.208 0.000 1.192 261 L HN 0.510 nan 8.230 nan 0.000 0.425 262 F N 1.844 121.872 119.950 0.131 0.000 2.764 262 F HA 0.667 5.194 4.527 -0.000 0.000 0.347 262 F C -0.302 175.505 175.800 0.013 0.000 1.151 262 F CA -1.473 56.576 58.000 0.081 0.000 1.021 262 F CB 1.059 40.138 39.000 0.131 0.000 1.438 262 F HN 0.481 nan 8.300 nan 0.000 0.516 263 D N -1.885 118.590 120.400 0.124 0.000 2.677 263 D HA 0.286 4.926 4.640 -0.000 0.000 0.298 263 D C 0.537 176.724 176.300 -0.189 0.000 1.250 263 D CA -0.579 53.377 54.000 -0.074 0.000 0.888 263 D CB 0.631 41.353 40.800 -0.130 0.000 1.397 263 D HN 0.186 nan 8.370 nan 0.000 0.461 264 M N 0.040 119.471 119.600 -0.282 0.000 2.106 264 M HA -0.086 4.394 4.480 -0.000 0.000 0.259 264 M C 1.863 178.035 176.300 -0.212 0.000 1.068 264 M CA 1.726 56.861 55.300 -0.275 0.000 1.100 264 M CB -1.091 31.317 32.600 -0.321 0.000 1.351 264 M HN 0.552 nan 8.290 nan 0.000 0.404 265 R N 0.071 120.472 120.500 -0.165 0.000 2.120 265 R HA -0.173 4.167 4.340 -0.000 0.000 0.234 265 R C 1.658 177.891 176.300 -0.112 0.000 1.123 265 R CA 1.706 57.739 56.100 -0.112 0.000 0.975 265 R CB -0.381 29.872 30.300 -0.078 0.000 0.866 265 R HN 0.502 nan 8.270 nan 0.000 0.446 266 D N -0.204 120.111 120.400 -0.142 0.000 2.084 266 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 266 D C 1.884 177.971 176.300 -0.355 0.000 0.985 266 D CA 1.019 54.948 54.000 -0.119 0.000 0.826 266 D CB -0.185 40.607 40.800 -0.014 0.000 0.978 266 D HN -0.087 nan 8.370 nan 0.000 0.456 267 V N 0.623 120.098 119.914 -0.732 0.000 2.252 267 V HA -0.242 3.878 4.120 -0.000 0.000 0.249 267 V C 2.178 177.967 176.094 -0.508 0.000 1.056 267 V CA 1.597 63.184 62.300 -1.188 0.000 1.022 267 V CB -0.498 30.841 31.823 -0.806 0.000 0.641 267 V HN 0.191 nan 8.190 nan 0.000 0.445 268 L N -0.288 120.787 121.223 -0.247 0.000 2.492 268 L HA 0.146 4.485 4.340 -0.000 0.000 0.223 268 L C 0.618 177.479 176.870 -0.016 0.000 1.132 268 L CA 0.848 55.640 54.840 -0.080 0.000 0.850 268 L CB -0.592 41.437 42.059 -0.050 0.000 0.966 268 L HN 0.517 nan 8.230 nan 0.000 0.454 269 D N 0.411 120.792 120.400 -0.031 0.000 4.044 269 D HA -0.208 4.432 4.640 -0.000 0.000 0.242 269 D C -0.277 176.037 176.300 0.024 0.000 1.076 269 D CA 0.538 54.561 54.000 0.039 0.000 1.171 269 D CB -0.846 40.021 40.800 0.112 0.000 0.866 269 D HN 0.238 nan 8.370 nan 0.000 0.413 270 L N 1.637 122.863 121.223 0.005 0.000 3.510 270 L HA 0.289 4.629 4.340 -0.000 0.000 0.324 270 L C 0.431 177.302 176.870 0.002 0.000 1.307 270 L CA -0.705 54.138 54.840 0.004 0.000 1.011 270 L CB -0.030 42.023 42.059 -0.010 0.000 1.422 270 L HN 0.125 nan 8.230 nan 0.000 0.617 271 N N 2.609 121.314 118.700 0.009 0.000 2.744 271 N HA 0.037 4.777 4.740 -0.000 0.000 0.290 271 N C -0.281 175.236 175.510 0.011 0.000 1.206 271 N CA -0.023 53.030 53.050 0.006 0.000 1.119 271 N CB -0.207 38.287 38.487 0.012 0.000 1.449 271 N HN 0.189 nan 8.380 nan 0.000 0.514 272 N N 1.582 120.287 118.700 0.007 0.000 2.385 272 N HA -0.178 4.562 4.740 -0.000 0.000 0.290 272 N C -0.223 175.295 175.510 0.014 0.000 1.440 272 N CA 0.147 53.203 53.050 0.009 0.000 0.633 272 N CB -0.423 38.069 38.487 0.008 0.000 0.927 272 N HN 0.367 nan 8.380 nan 0.000 0.496 273 L N 0.000 121.231 121.223 0.014 0.000 2.949 273 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 273 L CA 0.000 54.850 54.840 0.017 0.000 0.813 273 L CB 0.000 42.068 42.059 0.015 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502