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 1ez4_1_A DATA FIRST_RESID 16 DATA SEQUENCE SMPNHQKVVL VGDGAVGSSY AFAMAQQGIA EEFVIVDVVK DRTKGDALDL DATA SEQUENCE EDAQAFTAXP KKIYSGEYSD CKDADLVVIT AGAXXXXXXX XXXLVNKNLN DATA SEQUENCE ILSSIVKPVV DSGFDGIFLV AANPVDILTY ATWKFSGFPK ERVIGSGTSL DATA SEQUENCE DSSRLRVALG KQFNVDPRSV DAYIMGEHGD SEFAAYSTAT IGTRPVRDVA DATA SEQUENCE KEQGXVSDDD LAKLEDGVRN KAYDIINLKG ATFYGIGTAL MRISKAILRD DATA SEQUENCE ENAVLPVGAY MDGQYGLNDI YIGTPAIIGG TGLKQIIESP LSADELKKMQ DATA SEQUENCE DSAATLKKVL NDGLAELEN 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.662 174.600 0.103 0.000 1.055 16 S CA 0.000 58.286 58.200 0.143 0.000 1.107 16 S CB 0.000 63.348 63.200 0.247 0.000 0.593 17 M N 0.610 120.273 119.600 0.105 0.000 2.704 17 M HA 0.766 5.246 4.480 0.000 0.000 0.284 17 M C -3.079 173.252 176.300 0.050 0.000 1.275 17 M CA -1.963 53.349 55.300 0.021 0.000 0.811 17 M CB 0.843 33.393 32.600 -0.084 0.000 1.741 17 M HN -0.011 nan 8.290 nan 0.000 0.458 18 P HA 0.205 nan 4.420 nan 0.000 0.267 18 P C -0.899 176.450 177.300 0.082 0.000 1.209 18 P CA 0.425 63.552 63.100 0.046 0.000 0.763 18 P CB 0.124 31.838 31.700 0.023 0.000 0.816 19 N N 0.345 119.095 118.700 0.084 0.000 2.725 19 N HA -0.256 4.484 4.740 0.000 0.000 0.249 19 N C -0.505 175.092 175.510 0.145 0.000 1.103 19 N CA 1.018 54.122 53.050 0.089 0.000 0.707 19 N CB -2.146 36.381 38.487 0.067 0.000 1.043 19 N HN 0.700 nan 8.380 nan 0.000 0.553 20 H N 0.216 119.305 119.070 0.032 0.000 3.036 20 H HA 0.307 4.864 4.556 0.000 0.000 0.295 20 H C -0.494 174.863 175.328 0.048 0.000 1.124 20 H CA -0.325 55.748 56.048 0.042 0.000 1.507 20 H CB 0.632 30.420 29.762 0.042 0.000 1.591 20 H HN 0.064 nan 8.280 nan 0.000 0.510 21 Q N 3.158 122.893 119.800 -0.107 0.000 2.293 21 Q HA 0.221 4.562 4.340 0.000 0.000 0.251 21 Q C -0.553 175.365 176.000 -0.137 0.000 0.930 21 Q CA -0.379 55.383 55.803 -0.068 0.000 0.893 21 Q CB 1.699 30.424 28.738 -0.022 0.000 1.215 21 Q HN 0.448 nan 8.270 nan 0.000 0.425 22 K N 2.185 122.570 120.400 -0.025 0.000 2.450 22 K HA 0.405 4.725 4.320 0.000 0.000 0.257 22 K C -1.556 175.031 176.600 -0.022 0.000 0.953 22 K CA -0.445 55.835 56.287 -0.011 0.000 0.844 22 K CB 1.183 33.724 32.500 0.067 0.000 1.103 22 K HN 0.364 nan 8.250 nan 0.000 0.429 23 V N 4.479 124.336 119.914 -0.094 0.000 2.435 23 V HA 0.346 4.466 4.120 0.000 0.000 0.290 23 V C -0.395 175.443 176.094 -0.427 0.000 1.030 23 V CA -0.902 61.284 62.300 -0.190 0.000 0.881 23 V CB 1.703 33.438 31.823 -0.147 0.000 0.983 23 V HN 0.473 nan 8.190 nan 0.000 0.445 24 V N 6.011 125.710 119.914 -0.357 0.000 2.370 24 V HA 0.377 4.497 4.120 0.000 0.000 0.283 24 V C -0.257 175.626 176.094 -0.351 0.000 1.023 24 V CA -0.560 61.498 62.300 -0.402 0.000 0.857 24 V CB 1.557 33.207 31.823 -0.289 0.000 0.985 24 V HN 0.677 nan 8.190 nan 0.000 0.443 25 L N 7.405 128.383 121.223 -0.409 0.000 2.278 25 L HA 0.502 4.843 4.340 0.000 0.000 0.287 25 L C -0.248 176.587 176.870 -0.058 0.000 1.072 25 L CA 0.409 55.167 54.840 -0.137 0.000 0.819 25 L CB 1.258 43.343 42.059 0.042 0.000 1.176 25 L HN 0.441 nan 8.230 nan 0.000 0.435 26 V N 5.416 125.326 119.914 -0.007 0.000 2.333 26 V HA 0.771 4.891 4.120 0.000 0.000 0.274 26 V C 0.551 176.672 176.094 0.047 0.000 1.028 26 V CA 0.081 62.405 62.300 0.039 0.000 0.851 26 V CB 0.519 32.411 31.823 0.115 0.000 1.000 26 V HN 1.020 nan 8.190 nan 0.000 0.456 27 G N 3.889 112.713 108.800 0.040 0.000 2.730 27 G HA2 -0.100 3.860 3.960 0.000 0.000 0.644 27 G HA3 -0.100 3.860 3.960 0.000 0.000 0.644 27 G C -0.480 174.450 174.900 0.050 0.000 1.168 27 G CA -0.438 44.687 45.100 0.040 0.000 1.240 27 G HN 0.744 nan 8.290 nan 0.000 0.551 28 D N 0.936 121.357 120.400 0.034 0.000 2.881 28 D HA 0.433 5.073 4.640 0.000 0.000 0.240 28 D C 1.492 177.793 176.300 0.002 0.000 1.249 28 D CA 0.977 54.999 54.000 0.038 0.000 0.839 28 D CB -0.350 40.467 40.800 0.028 0.000 1.042 28 D HN 0.680 nan 8.370 nan 0.000 0.475 29 G N -0.669 108.128 108.800 -0.006 0.000 2.489 29 G HA2 0.358 4.318 3.960 0.000 0.000 0.271 29 G HA3 0.358 4.318 3.960 0.000 0.000 0.271 29 G C 1.180 176.019 174.900 -0.102 0.000 1.427 29 G CA 0.080 45.150 45.100 -0.050 0.000 1.057 29 G HN 0.220 nan 8.290 nan 0.000 0.532 30 A N -1.578 121.118 122.820 -0.206 0.000 1.972 30 A HA 0.040 4.360 4.320 0.000 0.000 0.219 30 A C 2.506 179.957 177.584 -0.221 0.000 1.169 30 A CA 1.890 53.658 52.037 -0.447 0.000 0.635 30 A CB -0.591 17.853 19.000 -0.926 0.000 0.810 30 A HN 0.412 nan 8.150 nan 0.000 0.446 31 V N -0.235 119.680 119.914 0.000 0.000 2.244 31 V HA -0.161 3.959 4.120 0.000 0.000 0.244 31 V C 2.872 179.068 176.094 0.170 0.000 1.042 31 V CA 2.065 64.450 62.300 0.141 0.000 1.006 31 V CB -1.444 30.449 31.823 0.116 0.000 0.641 31 V HN 0.581 nan 8.190 nan 0.000 0.446 32 G N -1.289 107.592 108.800 0.135 0.000 2.440 32 G HA2 -0.323 3.637 3.960 0.000 0.000 0.218 32 G HA3 -0.323 3.637 3.960 0.000 0.000 0.218 32 G C 1.962 177.027 174.900 0.275 0.000 1.154 32 G CA 1.394 46.629 45.100 0.224 0.000 0.767 32 G HN 0.477 nan 8.290 nan 0.000 0.552 33 S N 0.659 116.438 115.700 0.131 0.000 2.368 33 S HA -0.138 4.332 4.470 0.000 0.000 0.224 33 S C 2.744 177.420 174.600 0.126 0.000 1.029 33 S CA 1.923 60.172 58.200 0.081 0.000 0.988 33 S CB -0.411 62.770 63.200 -0.033 0.000 0.838 33 S HN 0.583 nan 8.310 nan 0.000 0.462 34 S N -0.059 115.751 115.700 0.184 0.000 2.406 34 S HA -0.102 4.368 4.470 0.000 0.000 0.228 34 S C 1.771 176.578 174.600 0.346 0.000 1.020 34 S CA 0.908 59.313 58.200 0.342 0.000 0.965 34 S CB -0.945 62.568 63.200 0.521 0.000 0.798 34 S HN 0.684 nan 8.310 nan 0.000 0.488 35 Y N 3.079 123.494 120.300 0.192 0.000 2.114 35 Y HA -0.121 4.429 4.550 0.000 0.000 0.282 35 Y C 2.572 178.514 175.900 0.070 0.000 1.165 35 Y CA 1.166 59.357 58.100 0.152 0.000 1.148 35 Y CB -1.128 37.436 38.460 0.172 0.000 0.972 35 Y HN 0.328 nan 8.280 nan 0.000 0.504 36 A N -0.178 122.526 122.820 -0.194 0.000 1.933 36 A HA -0.197 4.123 4.320 0.000 0.000 0.218 36 A C 2.199 179.532 177.584 -0.419 0.000 1.175 36 A CA 1.600 53.229 52.037 -0.681 0.000 0.628 36 A CB -1.513 17.188 19.000 -0.499 0.000 0.814 36 A HN 0.602 nan 8.150 nan 0.000 0.444 37 F N 0.939 120.732 119.950 -0.262 0.000 2.146 37 F HA -0.023 4.504 4.527 0.000 0.000 0.298 37 F C 2.558 178.266 175.800 -0.153 0.000 1.096 37 F CA 0.743 58.643 58.000 -0.166 0.000 1.275 37 F CB -0.694 38.284 39.000 -0.036 0.000 1.008 37 F HN 0.250 nan 8.300 nan 0.000 0.480 38 A N 0.275 123.016 122.820 -0.132 0.000 1.908 38 A HA -0.211 4.110 4.320 0.000 0.000 0.218 38 A C 2.230 179.660 177.584 -0.256 0.000 1.181 38 A CA 1.905 53.828 52.037 -0.190 0.000 0.627 38 A CB -0.681 18.308 19.000 -0.019 0.000 0.818 38 A HN 0.369 nan 8.150 nan 0.000 0.445 39 M N -0.537 118.854 119.600 -0.349 0.000 2.213 39 M HA -0.102 4.378 4.480 0.000 0.000 0.263 39 M C 2.462 178.586 176.300 -0.292 0.000 1.062 39 M CA 1.529 56.625 55.300 -0.340 0.000 1.105 39 M CB -1.373 30.923 32.600 -0.507 0.000 1.385 39 M HN 0.508 nan 8.290 nan 0.000 0.417 40 A N -0.223 122.390 122.820 -0.345 0.000 1.897 40 A HA -0.133 4.187 4.320 0.000 0.000 0.215 40 A C 2.099 179.527 177.584 -0.259 0.000 1.181 40 A CA 1.024 52.904 52.037 -0.263 0.000 0.620 40 A CB -0.428 18.444 19.000 -0.214 0.000 0.821 40 A HN 0.426 nan 8.150 nan 0.000 0.443 41 Q N -0.296 119.278 119.800 -0.377 0.000 2.170 41 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 41 Q C 1.760 177.648 176.000 -0.188 0.000 0.976 41 Q CA 1.175 56.786 55.803 -0.321 0.000 0.858 41 Q CB -0.290 28.198 28.738 -0.416 0.000 0.907 41 Q HN 0.667 nan 8.270 nan 0.000 0.433 42 Q N -0.889 118.811 119.800 -0.168 0.000 2.425 42 Q HA 0.107 4.447 4.340 0.000 0.000 0.204 42 Q C 0.750 176.705 176.000 -0.076 0.000 0.933 42 Q CA 0.707 56.448 55.803 -0.104 0.000 0.939 42 Q CB 0.437 29.123 28.738 -0.086 0.000 1.044 42 Q HN 0.524 nan 8.270 nan 0.000 0.513 43 G N 1.953 110.702 108.800 -0.085 0.000 2.249 43 G HA2 -0.272 3.689 3.960 0.000 0.000 0.273 43 G HA3 -0.272 3.689 3.960 0.000 0.000 0.273 43 G C 0.037 174.914 174.900 -0.038 0.000 1.036 43 G CA 0.162 45.229 45.100 -0.055 0.000 0.824 43 G HN 0.326 nan 8.290 nan 0.000 0.504 44 I N 0.629 121.173 120.570 -0.044 0.000 2.331 44 I HA 0.563 4.733 4.170 0.000 0.000 0.292 44 I C 0.919 177.040 176.117 0.005 0.000 0.998 44 I CA 0.109 61.403 61.300 -0.011 0.000 1.267 44 I CB 1.402 39.404 38.000 0.002 0.000 1.386 44 I HN 1.251 nan 8.210 nan 0.000 0.476 45 A N 5.003 127.831 122.820 0.012 0.000 2.443 45 A HA -0.147 4.173 4.320 0.000 0.000 0.686 45 A C 0.370 177.936 177.584 -0.031 0.000 0.144 45 A CA 0.080 52.119 52.037 0.003 0.000 0.033 45 A CB -0.554 18.485 19.000 0.065 0.000 3.972 45 A HN 0.816 nan 8.150 nan 0.000 0.548 46 E N 0.220 120.343 120.200 -0.129 0.000 2.431 46 E HA 0.274 4.624 4.350 0.000 0.000 0.200 46 E C 0.547 177.064 176.600 -0.138 0.000 0.995 46 E CA 1.092 57.389 56.400 -0.172 0.000 0.915 46 E CB 0.629 30.132 29.700 -0.329 0.000 0.930 46 E HN 0.676 nan 8.360 nan 0.000 0.496 47 E N -0.138 119.986 120.200 -0.127 0.000 2.278 47 E HA 0.338 4.689 4.350 0.000 0.000 0.272 47 E C -1.584 175.064 176.600 0.080 0.000 0.890 47 E CA -0.634 55.798 56.400 0.053 0.000 0.770 47 E CB 1.003 30.773 29.700 0.116 0.000 1.212 47 E HN -0.058 nan 8.360 nan 0.000 0.415 48 F N 5.349 125.256 119.950 -0.072 0.000 2.500 48 F HA 0.356 4.883 4.527 0.000 0.000 0.349 48 F C -1.375 174.256 175.800 -0.281 0.000 1.127 48 F CA -0.581 57.343 58.000 -0.127 0.000 0.998 48 F CB 1.107 40.049 39.000 -0.096 0.000 1.237 48 F HN 0.205 nan 8.300 nan 0.000 0.439 49 V N 7.037 126.602 119.914 -0.581 0.000 2.432 49 V HA 0.322 4.442 4.120 0.000 0.000 0.275 49 V C 0.331 176.170 176.094 -0.426 0.000 1.043 49 V CA -0.566 61.341 62.300 -0.654 0.000 0.925 49 V CB 1.299 32.770 31.823 -0.587 0.000 0.985 49 V HN 0.509 nan 8.190 nan 0.000 0.466 50 I N 5.370 125.805 120.570 -0.225 0.000 2.312 50 I HA 0.391 4.561 4.170 0.000 0.000 0.290 50 I C -0.508 175.548 176.117 -0.103 0.000 1.008 50 I CA -0.469 60.788 61.300 -0.072 0.000 1.226 50 I CB 1.451 39.484 38.000 0.055 0.000 1.371 50 I HN 0.284 nan 8.210 nan 0.000 0.468 51 V N 5.621 125.468 119.914 -0.112 0.000 2.448 51 V HA 0.514 4.634 4.120 0.000 0.000 0.295 51 V C -0.403 175.629 176.094 -0.104 0.000 1.025 51 V CA -0.347 61.861 62.300 -0.153 0.000 0.859 51 V CB 1.879 33.565 31.823 -0.229 0.000 0.988 51 V HN 0.683 nan 8.190 nan 0.000 0.431 52 D N 1.937 122.273 120.400 -0.106 0.000 2.615 52 D HA 0.318 4.958 4.640 0.000 0.000 0.267 52 D C 0.749 177.008 176.300 -0.068 0.000 1.236 52 D CA -0.283 53.682 54.000 -0.059 0.000 0.839 52 D CB 2.785 43.571 40.800 -0.024 0.000 1.380 52 D HN 0.288 nan 8.370 nan 0.000 0.433 53 V N -0.498 119.399 119.914 -0.029 0.000 2.490 53 V HA -0.005 4.115 4.120 0.000 0.000 0.250 53 V C 1.069 177.149 176.094 -0.024 0.000 1.061 53 V CA 0.836 63.123 62.300 -0.022 0.000 1.064 53 V CB -0.743 31.083 31.823 0.005 0.000 0.670 53 V HN 0.343 nan 8.190 nan 0.000 0.461 54 V N 2.258 122.160 119.914 -0.020 0.000 2.267 54 V HA 0.267 4.387 4.120 0.000 0.000 0.254 54 V C 1.529 177.610 176.094 -0.021 0.000 1.144 54 V CA -0.501 61.788 62.300 -0.018 0.000 0.992 54 V CB 0.181 31.995 31.823 -0.015 0.000 1.199 54 V HN 0.355 nan 8.190 nan 0.000 0.493 55 K N 1.753 122.139 120.400 -0.024 0.000 2.113 55 K HA -0.195 4.126 4.320 0.000 0.000 0.208 55 K C 1.458 178.051 176.600 -0.012 0.000 1.047 55 K CA 1.403 57.677 56.287 -0.022 0.000 0.928 55 K CB -0.016 32.471 32.500 -0.021 0.000 0.716 55 K HN 0.552 nan 8.250 nan 0.000 0.446 56 D N 0.314 120.708 120.400 -0.010 0.000 2.144 56 D HA -0.122 4.519 4.640 0.000 0.000 0.199 56 D C 1.992 178.287 176.300 -0.009 0.000 0.984 56 D CA 0.814 54.810 54.000 -0.008 0.000 0.834 56 D CB -0.013 40.781 40.800 -0.009 0.000 0.955 56 D HN 0.140 nan 8.370 nan 0.000 0.465 57 R N 0.030 120.522 120.500 -0.013 0.000 2.081 57 R HA -0.134 4.207 4.340 0.000 0.000 0.235 57 R C 2.099 178.392 176.300 -0.010 0.000 1.131 57 R CA 1.915 58.005 56.100 -0.017 0.000 0.960 57 R CB -0.408 29.879 30.300 -0.021 0.000 0.856 57 R HN 0.342 nan 8.270 nan 0.000 0.436 58 T N -1.351 113.200 114.554 -0.006 0.000 2.857 58 T HA -0.052 4.298 4.350 0.000 0.000 0.266 58 T C 1.764 176.474 174.700 0.017 0.000 1.048 58 T CA 1.061 63.164 62.100 0.004 0.000 1.139 58 T CB -0.095 68.770 68.868 -0.005 0.000 0.874 58 T HN 0.259 nan 8.240 nan 0.000 0.455 59 K N 0.965 121.374 120.400 0.015 0.000 2.063 59 K HA 0.005 4.326 4.320 0.000 0.000 0.208 59 K C 2.652 179.264 176.600 0.021 0.000 1.048 59 K CA 1.389 57.692 56.287 0.026 0.000 0.928 59 K CB -0.649 31.863 32.500 0.019 0.000 0.713 59 K HN 0.532 nan 8.250 nan 0.000 0.442 60 G N 0.808 109.612 108.800 0.007 0.000 2.421 60 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 60 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 60 G C 1.126 176.023 174.900 -0.005 0.000 1.143 60 G CA 0.709 45.808 45.100 -0.002 0.000 0.784 60 G HN 0.204 nan 8.290 nan 0.000 0.541 61 D N 0.587 120.985 120.400 -0.004 0.000 2.162 61 D HA 0.111 4.751 4.640 0.000 0.000 0.203 61 D C 2.752 179.057 176.300 0.008 0.000 0.967 61 D CA 0.998 54.992 54.000 -0.010 0.000 0.840 61 D CB -0.217 40.579 40.800 -0.007 0.000 0.972 61 D HN 0.191 nan 8.370 nan 0.000 0.482 62 A N 0.237 123.078 122.820 0.034 0.000 1.940 62 A HA -0.137 4.184 4.320 0.000 0.000 0.219 62 A C 2.340 179.952 177.584 0.047 0.000 1.176 62 A CA 1.085 53.157 52.037 0.058 0.000 0.631 62 A CB -0.779 18.277 19.000 0.092 0.000 0.814 62 A HN 0.334 nan 8.150 nan 0.000 0.446 63 L N -0.925 120.318 121.223 0.033 0.000 2.093 63 L HA -0.143 4.197 4.340 0.000 0.000 0.208 63 L C 2.353 179.229 176.870 0.009 0.000 1.085 63 L CA 1.501 56.355 54.840 0.023 0.000 0.755 63 L CB -0.478 41.590 42.059 0.015 0.000 0.904 63 L HN 0.348 nan 8.230 nan 0.000 0.435 64 D N 0.230 120.628 120.400 -0.004 0.000 2.123 64 D HA -0.125 4.515 4.640 0.000 0.000 0.200 64 D C 2.332 178.625 176.300 -0.012 0.000 0.976 64 D CA 1.087 55.074 54.000 -0.022 0.000 0.831 64 D CB 0.069 40.838 40.800 -0.052 0.000 0.974 64 D HN 0.137 nan 8.370 nan 0.000 0.469 65 L N 0.687 121.906 121.223 -0.006 0.000 2.017 65 L HA -0.157 4.183 4.340 0.000 0.000 0.208 65 L C 2.465 179.361 176.870 0.042 0.000 1.073 65 L CA 1.688 56.543 54.840 0.025 0.000 0.745 65 L CB -0.650 41.404 42.059 -0.008 0.000 0.894 65 L HN 0.251 nan 8.230 nan 0.000 0.432 66 E N -0.385 119.832 120.200 0.029 0.000 2.267 66 E HA -0.262 4.088 4.350 0.000 0.000 0.197 66 E C 1.127 177.738 176.600 0.018 0.000 0.998 66 E CA 1.457 57.874 56.400 0.028 0.000 0.830 66 E CB -0.253 29.471 29.700 0.039 0.000 0.751 66 E HN 0.458 nan 8.360 nan 0.000 0.491 67 D N 1.118 121.531 120.400 0.021 0.000 2.310 67 D HA -0.043 4.597 4.640 0.000 0.000 0.212 67 D C 1.785 178.103 176.300 0.031 0.000 0.965 67 D CA 1.125 55.131 54.000 0.010 0.000 0.879 67 D CB -0.036 40.775 40.800 0.018 0.000 0.921 67 D HN 0.405 nan 8.370 nan 0.000 0.510 68 A N 0.631 123.501 122.820 0.083 0.000 2.067 68 A HA -0.190 4.130 4.320 0.000 0.000 0.219 68 A C 2.049 179.657 177.584 0.041 0.000 1.158 68 A CA 0.875 52.986 52.037 0.123 0.000 0.661 68 A CB -0.393 18.717 19.000 0.182 0.000 0.801 68 A HN 0.204 nan 8.150 nan 0.000 0.452 69 Q N -0.510 119.285 119.800 -0.009 0.000 2.135 69 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 69 Q C 2.309 178.248 176.000 -0.102 0.000 0.981 69 Q CA 1.327 57.106 55.803 -0.040 0.000 0.856 69 Q CB -0.407 28.309 28.738 -0.036 0.000 0.902 69 Q HN 0.702 nan 8.270 nan 0.000 0.425 70 A N -0.078 122.607 122.820 -0.224 0.000 2.070 70 A HA -0.125 4.195 4.320 0.000 0.000 0.220 70 A C 1.016 178.288 177.584 -0.521 0.000 1.159 70 A CA 1.108 52.876 52.037 -0.449 0.000 0.656 70 A CB -0.124 18.425 19.000 -0.751 0.000 0.800 70 A HN 0.330 nan 8.150 nan 0.000 0.453 71 F N -1.129 118.823 119.950 0.002 0.000 2.724 71 F HA 0.177 4.704 4.527 -0.000 0.000 0.310 71 F C 1.653 177.440 175.800 -0.021 0.000 1.107 71 F CA 0.340 58.336 58.000 -0.006 0.000 1.218 71 F CB -0.079 38.922 39.000 0.000 0.000 1.042 71 F HN 0.293 nan 8.300 nan 0.000 0.540 72 T N -2.357 112.258 114.554 0.101 0.000 2.964 72 T HA 0.828 5.178 4.350 0.000 0.000 0.161 72 T C 0.466 175.172 174.700 0.010 0.000 0.859 72 T CA 0.448 62.570 62.100 0.037 0.000 1.015 72 T CB 0.251 69.106 68.868 -0.021 0.000 2.138 72 T HN -0.031 nan 8.240 nan 0.000 0.367 76 K N 0.937 121.355 120.400 0.029 0.000 2.543 76 K HA 0.357 4.678 4.320 0.000 0.000 0.255 76 K C -0.989 175.666 176.600 0.093 0.000 0.934 76 K CA -0.752 55.563 56.287 0.047 0.000 0.810 76 K CB 2.593 35.100 32.500 0.011 0.000 1.315 76 K HN 0.490 nan 8.250 nan 0.000 0.433 77 K N 5.864 126.353 120.400 0.149 0.000 2.219 77 K HA 0.275 4.595 4.320 0.000 0.000 0.280 77 K C -0.843 175.927 176.600 0.283 0.000 1.104 77 K CA -0.241 56.178 56.287 0.221 0.000 0.925 77 K CB 0.128 32.800 32.500 0.286 0.000 1.261 77 K HN 0.455 nan 8.250 nan 0.000 0.445 78 I N 6.272 126.988 120.570 0.243 0.000 2.339 78 I HA 0.327 4.497 4.170 0.000 0.000 0.290 78 I C -0.694 175.596 176.117 0.289 0.000 0.994 78 I CA -1.073 60.359 61.300 0.220 0.000 1.191 78 I CB 0.681 38.756 38.000 0.125 0.000 1.343 78 I HN 0.555 nan 8.210 nan 0.000 0.458 79 Y N 2.946 123.315 120.300 0.114 0.000 2.638 79 Y HA 0.551 5.101 4.550 0.000 0.000 0.335 79 Y C -0.558 175.378 175.900 0.060 0.000 1.155 79 Y CA -1.467 56.676 58.100 0.070 0.000 1.046 79 Y CB 1.033 39.521 38.460 0.048 0.000 1.303 79 Y HN 0.384 nan 8.280 nan 0.000 0.460 80 S N 0.731 116.542 115.700 0.184 0.000 2.499 80 S HA 0.743 5.213 4.470 0.000 0.000 0.275 80 S C -0.043 174.630 174.600 0.122 0.000 1.257 80 S CA 0.561 58.807 58.200 0.076 0.000 1.050 80 S CB -0.224 63.019 63.200 0.072 0.000 0.937 80 S HN 1.336 nan 8.310 nan 0.000 0.490 81 G N 3.289 112.083 108.800 -0.009 0.000 3.135 81 G HA2 0.672 4.632 3.960 0.000 0.000 0.278 81 G HA3 0.672 4.632 3.960 0.000 0.000 0.278 81 G C -1.448 173.401 174.900 -0.084 0.000 1.302 81 G CA -0.586 44.529 45.100 0.026 0.000 0.880 81 G HN 0.598 nan 8.290 nan 0.000 0.574 82 E N -1.402 118.745 120.200 -0.087 0.000 2.393 82 E HA 0.362 4.713 4.350 0.000 0.000 0.265 82 E C 0.313 176.811 176.600 -0.170 0.000 0.941 82 E CA -0.922 55.363 56.400 -0.192 0.000 0.801 82 E CB 1.007 30.652 29.700 -0.091 0.000 1.313 82 E HN 0.362 nan 8.360 nan 0.000 0.435 83 Y N 0.819 121.114 120.300 -0.008 0.000 2.315 83 Y HA -0.205 4.346 4.550 0.001 0.000 0.288 83 Y C 2.364 178.263 175.900 -0.002 0.000 1.154 83 Y CA 1.577 59.666 58.100 -0.019 0.000 1.229 83 Y CB -0.756 37.700 38.460 -0.008 0.000 0.980 83 Y HN 0.422 nan 8.280 nan 0.000 0.540 84 S N -0.796 114.992 115.700 0.147 0.000 2.419 84 S HA -0.175 4.295 4.470 0.000 0.000 0.233 84 S C 1.420 176.077 174.600 0.096 0.000 1.016 84 S CA 1.338 59.607 58.200 0.114 0.000 0.974 84 S CB -0.358 62.894 63.200 0.087 0.000 0.786 84 S HN 0.399 nan 8.310 nan 0.000 0.492 85 D N 0.929 121.376 120.400 0.077 0.000 2.378 85 D HA 0.030 4.670 4.640 0.000 0.000 0.222 85 D C 1.257 177.590 176.300 0.055 0.000 0.980 85 D CA 0.505 54.552 54.000 0.079 0.000 0.907 85 D CB -0.445 40.399 40.800 0.074 0.000 0.899 85 D HN 0.488 nan 8.370 nan 0.000 0.527 86 C N 0.633 119.957 119.300 0.040 0.000 2.522 86 C HA 0.013 4.473 4.460 0.000 0.000 0.271 86 C C 2.420 177.511 174.990 0.167 0.000 1.425 86 C CA -0.573 58.445 59.018 -0.001 0.000 1.751 86 C CB -0.711 26.941 27.740 -0.146 0.000 1.775 86 C HN 0.352 nan 8.230 nan 0.000 0.557 87 K N 1.826 122.322 120.400 0.160 0.000 2.052 87 K HA -0.240 4.080 4.320 0.000 0.000 0.215 87 K C 0.936 177.644 176.600 0.181 0.000 1.053 87 K CA 2.407 58.797 56.287 0.172 0.000 0.934 87 K CB -0.104 32.467 32.500 0.118 0.000 0.717 87 K HN 0.632 nan 8.250 nan 0.000 0.450 88 D N -1.383 119.113 120.400 0.160 0.000 2.623 88 D HA 0.179 4.819 4.640 0.000 0.000 0.252 88 D C -0.456 175.942 176.300 0.162 0.000 1.294 88 D CA -0.332 53.750 54.000 0.137 0.000 0.824 88 D CB 0.232 41.092 40.800 0.101 0.000 1.070 88 D HN 0.229 nan 8.370 nan 0.000 0.487 89 A N 0.286 123.249 122.820 0.238 0.000 2.351 89 A HA 0.278 4.598 4.320 0.000 0.000 0.257 89 A C 0.820 178.583 177.584 0.298 0.000 1.087 89 A CA -0.313 51.855 52.037 0.217 0.000 0.798 89 A CB 0.651 19.720 19.000 0.116 0.000 1.033 89 A HN 0.060 nan 8.150 nan 0.000 0.488 90 D N -0.422 120.093 120.400 0.192 0.000 2.277 90 D HA 0.108 4.749 4.640 0.000 0.000 0.209 90 D C -0.248 176.185 176.300 0.221 0.000 0.970 90 D CA 0.967 55.057 54.000 0.150 0.000 0.874 90 D CB 0.275 41.124 40.800 0.082 0.000 0.982 90 D HN 0.293 nan 8.370 nan 0.000 0.504 91 L N 0.878 122.227 121.223 0.209 0.000 2.470 91 L HA 0.342 4.682 4.340 0.000 0.000 0.268 91 L C -1.489 175.370 176.870 -0.020 0.000 0.964 91 L CA -0.702 54.233 54.840 0.157 0.000 0.839 91 L CB 2.439 44.567 42.059 0.114 0.000 1.276 91 L HN -0.365 nan 8.230 nan 0.000 0.403 92 V N 5.732 125.555 119.914 -0.152 0.000 2.357 92 V HA 0.512 4.632 4.120 0.000 0.000 0.284 92 V C -0.515 175.547 176.094 -0.053 0.000 1.018 92 V CA -0.606 61.509 62.300 -0.308 0.000 0.841 92 V CB 1.848 33.204 31.823 -0.779 0.000 0.991 92 V HN 0.515 nan 8.190 nan 0.000 0.437 93 V N 6.953 126.838 119.914 -0.048 0.000 2.347 93 V HA 0.452 4.573 4.120 0.000 0.000 0.280 93 V C 0.034 176.116 176.094 -0.021 0.000 1.021 93 V CA -0.370 61.906 62.300 -0.040 0.000 0.847 93 V CB 1.490 33.225 31.823 -0.146 0.000 0.990 93 V HN 0.665 nan 8.190 nan 0.000 0.444 94 I N 5.180 125.754 120.570 0.007 0.000 2.287 94 I HA 0.231 4.402 4.170 0.000 0.000 0.290 94 I C 1.252 177.358 176.117 -0.019 0.000 1.069 94 I CA 0.044 61.348 61.300 0.006 0.000 1.237 94 I CB 1.367 39.367 38.000 -0.001 0.000 1.418 94 I HN 0.791 nan 8.210 nan 0.000 0.481 95 T N 1.490 116.041 114.554 -0.005 0.000 3.010 95 T HA 0.320 4.670 4.350 0.000 0.000 0.257 95 T C 0.839 175.549 174.700 0.016 0.000 1.020 95 T CA -0.215 61.885 62.100 -0.001 0.000 0.938 95 T CB 0.316 69.190 68.868 0.011 0.000 1.049 95 T HN 0.479 nan 8.240 nan 0.000 0.522 96 A N 0.675 123.509 122.820 0.024 0.000 2.540 96 A HA 0.619 4.939 4.320 0.000 0.000 0.239 96 A C 0.968 178.566 177.584 0.023 0.000 1.061 96 A CA 0.483 52.537 52.037 0.029 0.000 0.758 96 A CB -0.797 18.230 19.000 0.046 0.000 0.991 96 A HN 1.479 nan 8.150 nan 0.000 0.502 97 G N -0.513 108.301 108.800 0.023 0.000 2.353 97 G HA2 0.605 4.565 3.960 0.000 0.000 0.308 97 G HA3 0.605 4.565 3.960 0.000 0.000 0.308 97 G C -0.346 174.566 174.900 0.020 0.000 1.418 97 G CA -0.096 45.017 45.100 0.022 0.000 0.966 97 G HN 1.884 nan 8.290 nan 0.000 0.638 110 V N 1.921 121.845 119.914 0.017 0.000 2.231 110 V HA -0.310 3.810 4.120 0.000 0.000 0.250 110 V C 2.231 178.341 176.094 0.026 0.000 1.058 110 V CA 2.602 64.913 62.300 0.018 0.000 1.022 110 V CB -0.919 30.911 31.823 0.012 0.000 0.640 110 V HN 0.561 nan 8.190 nan 0.000 0.445 111 N N 0.605 119.319 118.700 0.024 0.000 2.120 111 N HA -0.182 4.558 4.740 0.000 0.000 0.188 111 N C 1.823 177.350 175.510 0.027 0.000 1.024 111 N CA 1.888 54.954 53.050 0.027 0.000 0.852 111 N CB -0.376 38.123 38.487 0.020 0.000 1.003 111 N HN 0.731 nan 8.380 nan 0.000 0.424 112 K N 0.169 120.582 120.400 0.022 0.000 2.103 112 K HA 0.062 4.382 4.320 0.000 0.000 0.204 112 K C 1.283 177.899 176.600 0.026 0.000 1.052 112 K CA 0.930 57.229 56.287 0.020 0.000 0.945 112 K CB -0.110 32.400 32.500 0.016 0.000 0.722 112 K HN -0.058 nan 8.250 nan 0.000 0.443 113 N N 1.373 120.090 118.700 0.029 0.000 2.244 113 N HA -0.038 4.703 4.740 0.000 0.000 0.183 113 N C 1.854 177.395 175.510 0.052 0.000 1.016 113 N CA 0.868 53.938 53.050 0.033 0.000 0.866 113 N CB -0.203 38.299 38.487 0.025 0.000 0.980 113 N HN 0.181 nan 8.380 nan 0.000 0.430 114 L N 0.784 122.048 121.223 0.069 0.000 2.083 114 L HA -0.121 4.220 4.340 0.000 0.000 0.209 114 L C 1.979 178.926 176.870 0.130 0.000 1.083 114 L CA 0.838 55.760 54.840 0.137 0.000 0.752 114 L CB -0.343 41.806 42.059 0.150 0.000 0.899 114 L HN 0.213 nan 8.230 nan 0.000 0.433 115 N N 0.356 119.091 118.700 0.059 0.000 2.084 115 N HA -0.157 4.584 4.740 0.000 0.000 0.190 115 N C 1.947 177.461 175.510 0.007 0.000 1.030 115 N CA 1.485 54.544 53.050 0.014 0.000 0.849 115 N CB -0.087 38.403 38.487 0.005 0.000 1.012 115 N HN 0.314 nan 8.380 nan 0.000 0.423 116 I N 0.938 121.522 120.570 0.024 0.000 2.179 116 I HA -0.263 3.907 4.170 0.000 0.000 0.242 116 I C 2.382 178.514 176.117 0.024 0.000 1.088 116 I CA 0.681 61.995 61.300 0.023 0.000 1.357 116 I CB -0.203 37.815 38.000 0.029 0.000 1.051 116 I HN 0.075 nan 8.210 nan 0.000 0.409 117 L N 0.960 122.217 121.223 0.058 0.000 2.042 117 L HA -0.238 4.102 4.340 0.000 0.000 0.210 117 L C 2.776 179.702 176.870 0.093 0.000 1.076 117 L CA 2.335 57.227 54.840 0.087 0.000 0.749 117 L CB -0.646 41.500 42.059 0.145 0.000 0.893 117 L HN 0.373 nan 8.230 nan 0.000 0.432 118 S N -1.775 113.948 115.700 0.037 0.000 2.447 118 S HA -0.157 4.313 4.470 0.000 0.000 0.233 118 S C 2.036 176.503 174.600 -0.223 0.000 1.006 118 S CA 1.012 59.034 58.200 -0.297 0.000 0.957 118 S CB -1.008 61.861 63.200 -0.551 0.000 0.773 118 S HN 0.666 nan 8.310 nan 0.000 0.507 119 S N 1.344 116.966 115.700 -0.131 0.000 2.461 119 S HA 0.152 4.622 4.470 0.000 0.000 0.228 119 S C 1.698 176.175 174.600 -0.205 0.000 1.005 119 S CA 0.472 58.598 58.200 -0.123 0.000 0.942 119 S CB -0.663 62.511 63.200 -0.042 0.000 0.776 119 S HN 0.577 nan 8.310 nan 0.000 0.514 120 I N 1.017 121.465 120.570 -0.202 0.000 2.296 120 I HA -0.027 4.143 4.170 0.000 0.000 0.242 120 I C 2.427 178.298 176.117 -0.410 0.000 1.087 120 I CA 0.620 61.697 61.300 -0.371 0.000 1.393 120 I CB -0.385 37.547 38.000 -0.114 0.000 1.093 120 I HN 0.147 nan 8.210 nan 0.000 0.421 121 V N 1.352 121.136 119.914 -0.217 0.000 2.332 121 V HA -0.323 3.797 4.120 0.000 0.000 0.248 121 V C 2.522 178.529 176.094 -0.144 0.000 1.055 121 V CA 2.001 64.193 62.300 -0.179 0.000 1.038 121 V CB -0.778 30.960 31.823 -0.142 0.000 0.651 121 V HN 0.411 nan 8.190 nan 0.000 0.450 122 K N 0.594 120.892 120.400 -0.171 0.000 2.002 122 K HA -0.150 4.171 4.320 0.000 0.000 0.209 122 K C 0.036 176.567 176.600 -0.115 0.000 1.048 122 K CA 1.891 58.101 56.287 -0.127 0.000 0.930 122 K CB -1.162 31.250 32.500 -0.147 0.000 0.714 122 K HN 0.443 nan 8.250 nan 0.000 0.438 123 P HA -0.116 nan 4.420 nan 0.000 0.217 123 P C 1.625 178.870 177.300 -0.091 0.000 1.150 123 P CA 1.043 64.054 63.100 -0.148 0.000 0.832 123 P CB -0.031 31.538 31.700 -0.218 0.000 0.787 124 V N 0.484 120.292 119.914 -0.177 0.000 2.287 124 V HA -0.204 3.916 4.120 0.000 0.000 0.248 124 V C 2.861 179.046 176.094 0.152 0.000 1.053 124 V CA 1.874 64.175 62.300 0.002 0.000 1.027 124 V CB -1.152 30.681 31.823 0.017 0.000 0.646 124 V HN -0.047 nan 8.190 nan 0.000 0.447 125 V N 0.002 120.021 119.914 0.176 0.000 2.427 125 V HA -0.198 3.922 4.120 0.000 0.000 0.248 125 V C 2.137 178.344 176.094 0.188 0.000 1.051 125 V CA 1.931 64.385 62.300 0.257 0.000 1.048 125 V CB -0.682 31.261 31.823 0.199 0.000 0.666 125 V HN 0.554 nan 8.190 nan 0.000 0.456 126 D N 0.517 120.982 120.400 0.108 0.000 2.309 126 D HA -0.105 4.535 4.640 0.000 0.000 0.212 126 D C 2.320 178.682 176.300 0.102 0.000 0.968 126 D CA 1.488 55.540 54.000 0.086 0.000 0.882 126 D CB -0.189 40.640 40.800 0.048 0.000 0.918 126 D HN 0.616 nan 8.370 nan 0.000 0.503 127 S N -0.766 115.011 115.700 0.128 0.000 2.507 127 S HA 0.074 4.545 4.470 0.000 0.000 0.235 127 S C 1.833 176.519 174.600 0.144 0.000 0.988 127 S CA 0.976 59.256 58.200 0.134 0.000 0.944 127 S CB 0.006 63.297 63.200 0.151 0.000 0.762 127 S HN 0.325 nan 8.310 nan 0.000 0.526 128 G N 0.341 109.239 108.800 0.165 0.000 2.176 128 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 128 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 128 G C -0.088 174.923 174.900 0.185 0.000 0.986 128 G CA -0.151 45.034 45.100 0.142 0.000 0.643 128 G HN 0.662 nan 8.290 nan 0.000 0.522 129 F N 2.899 122.903 119.950 0.090 0.000 2.623 129 F HA 0.390 4.917 4.527 0.000 0.000 0.383 129 F C 0.719 176.623 175.800 0.172 0.000 1.077 129 F CA 0.404 58.456 58.000 0.087 0.000 1.268 129 F CB 0.799 39.824 39.000 0.041 0.000 1.053 129 F HN 0.216 nan 8.300 nan 0.000 0.571 130 D N 3.467 123.470 120.400 -0.662 0.000 2.837 130 D HA 0.250 4.890 4.640 0.000 0.000 0.340 130 D C 0.451 176.207 176.300 -0.906 0.000 1.451 130 D CA -0.108 53.430 54.000 -0.771 0.000 0.798 130 D CB -0.312 40.219 40.800 -0.449 0.000 1.169 130 D HN 0.598 nan 8.370 nan 0.000 0.449 131 G N 0.154 108.069 108.800 -1.475 0.000 2.829 131 G HA2 0.594 4.554 3.960 0.000 0.000 0.173 131 G HA3 0.594 4.554 3.960 0.000 0.000 0.173 131 G C -0.227 174.478 174.900 -0.324 0.000 1.476 131 G CA -0.727 43.978 45.100 -0.658 0.000 1.072 131 G HN 0.195 nan 8.290 nan 0.000 0.577 132 I N -0.070 120.543 120.570 0.072 0.000 2.441 132 I HA 0.340 4.511 4.170 0.000 0.000 0.295 132 I C -1.082 175.198 176.117 0.271 0.000 0.994 132 I CA -0.464 60.961 61.300 0.209 0.000 1.144 132 I CB 2.090 40.182 38.000 0.154 0.000 1.314 132 I HN 0.089 nan 8.210 nan 0.000 0.445 133 F N 5.979 126.148 119.950 0.365 0.000 2.420 133 F HA 0.369 4.896 4.527 0.000 0.000 0.352 133 F C -0.101 175.755 175.800 0.094 0.000 1.108 133 F CA -0.452 57.660 58.000 0.187 0.000 1.162 133 F CB 1.132 40.181 39.000 0.081 0.000 1.118 133 F HN 0.183 nan 8.300 nan 0.000 0.510 134 L N 5.486 126.849 121.223 0.232 0.000 2.298 134 L HA 0.633 4.973 4.340 0.000 0.000 0.284 134 L C -1.107 175.790 176.870 0.045 0.000 1.013 134 L CA -0.597 54.307 54.840 0.107 0.000 0.824 134 L CB 1.160 43.246 42.059 0.045 0.000 1.221 134 L HN 0.310 nan 8.230 nan 0.000 0.418 135 V N 5.556 125.470 119.914 0.000 0.000 2.370 135 V HA 0.705 4.825 4.120 0.000 0.000 0.283 135 V C 0.701 176.756 176.094 -0.066 0.000 1.023 135 V CA 0.222 62.491 62.300 -0.051 0.000 0.857 135 V CB 0.943 32.701 31.823 -0.108 0.000 0.985 135 V HN 0.927 nan 8.190 nan 0.000 0.443 136 A N 3.600 126.382 122.820 -0.064 0.000 2.498 136 A HA 0.709 5.029 4.320 0.000 0.000 0.238 136 A C 1.136 178.702 177.584 -0.030 0.000 1.225 136 A CA 0.489 52.491 52.037 -0.058 0.000 0.978 136 A CB 0.220 19.179 19.000 -0.069 0.000 1.142 136 A HN 1.026 nan 8.150 nan 0.000 0.552 137 A N 0.830 123.635 122.820 -0.026 0.000 2.520 137 A HA 0.388 4.708 4.320 0.000 0.000 0.245 137 A C 0.051 177.639 177.584 0.005 0.000 1.072 137 A CA -0.009 52.025 52.037 -0.005 0.000 0.761 137 A CB -0.429 18.565 19.000 -0.010 0.000 1.004 137 A HN 0.606 nan 8.150 nan 0.000 0.499 138 N N 2.322 121.039 118.700 0.029 0.000 2.530 138 N HA 0.408 5.149 4.740 0.000 0.000 0.277 138 N C -2.565 172.964 175.510 0.031 0.000 1.168 138 N CA -1.008 52.069 53.050 0.045 0.000 0.979 138 N CB 0.868 39.397 38.487 0.070 0.000 1.141 138 N HN 0.499 nan 8.380 nan 0.000 0.459 139 P HA -0.013 nan 4.420 nan 0.000 0.276 139 P C 0.603 177.922 177.300 0.031 0.000 1.253 139 P CA -0.027 63.102 63.100 0.048 0.000 0.766 139 P CB 1.409 33.130 31.700 0.036 0.000 0.845 140 V N 3.634 123.574 119.914 0.043 0.000 2.343 140 V HA -0.210 3.910 4.120 0.000 0.000 0.247 140 V C 1.613 177.688 176.094 -0.031 0.000 1.051 140 V CA 2.167 64.457 62.300 -0.018 0.000 1.036 140 V CB -0.744 31.038 31.823 -0.069 0.000 0.654 140 V HN 0.409 nan 8.190 nan 0.000 0.451 141 D N -0.059 120.342 120.400 0.002 0.000 2.117 141 D HA -0.128 4.512 4.640 0.000 0.000 0.197 141 D C 2.039 178.359 176.300 0.034 0.000 0.987 141 D CA 1.809 55.827 54.000 0.029 0.000 0.829 141 D CB -0.179 40.650 40.800 0.048 0.000 0.961 141 D HN 0.497 nan 8.370 nan 0.000 0.460 142 I N 0.555 121.132 120.570 0.010 0.000 2.202 142 I HA -0.209 3.961 4.170 0.000 0.000 0.242 142 I C 2.336 178.436 176.117 -0.027 0.000 1.091 142 I CA 0.726 62.023 61.300 -0.005 0.000 1.368 142 I CB -0.080 37.911 38.000 -0.015 0.000 1.058 142 I HN -0.036 nan 8.210 nan 0.000 0.410 143 L N -0.168 121.022 121.223 -0.055 0.000 2.291 143 L HA -0.135 4.205 4.340 0.000 0.000 0.214 143 L C 2.482 179.239 176.870 -0.188 0.000 1.120 143 L CA 1.072 55.846 54.840 -0.110 0.000 0.799 143 L CB -0.888 41.124 42.059 -0.078 0.000 0.925 143 L HN 0.286 nan 8.230 nan 0.000 0.446 144 T N -1.157 113.279 114.554 -0.197 0.000 2.737 144 T HA -0.226 4.124 4.350 0.000 0.000 0.265 144 T C 1.730 176.128 174.700 -0.503 0.000 1.038 144 T CA 1.215 63.085 62.100 -0.383 0.000 1.144 144 T CB -0.339 68.256 68.868 -0.454 0.000 0.866 144 T HN 0.268 nan 8.240 nan 0.000 0.434 145 Y N 2.152 122.218 120.300 -0.390 0.000 2.181 145 Y HA -0.027 4.523 4.550 0.000 0.000 0.288 145 Y C 2.498 178.347 175.900 -0.086 0.000 1.146 145 Y CA 0.821 58.885 58.100 -0.061 0.000 1.164 145 Y CB -0.699 37.873 38.460 0.187 0.000 0.982 145 Y HN 0.180 nan 8.280 nan 0.000 0.515 146 A N -1.022 121.774 122.820 -0.040 0.000 1.930 146 A HA -0.148 4.172 4.320 0.000 0.000 0.217 146 A C 2.215 179.245 177.584 -0.923 0.000 1.175 146 A CA 2.052 53.754 52.037 -0.558 0.000 0.627 146 A CB -1.227 17.358 19.000 -0.693 0.000 0.815 146 A HN 0.487 nan 8.150 nan 0.000 0.443 147 T N -1.446 112.750 114.554 -0.596 0.000 2.788 147 T HA -0.202 4.148 4.350 0.000 0.000 0.268 147 T C 1.466 175.902 174.700 -0.440 0.000 1.044 147 T CA 1.526 63.284 62.100 -0.569 0.000 1.139 147 T CB -0.332 68.200 68.868 -0.560 0.000 0.867 147 T HN 0.783 nan 8.240 nan 0.000 0.454 148 W N 2.346 123.370 121.300 -0.461 0.000 2.355 148 W HA -0.035 4.625 4.660 0.000 0.000 0.309 148 W C 2.265 178.651 176.519 -0.221 0.000 1.206 148 W CA 0.948 58.129 57.345 -0.272 0.000 1.284 148 W CB -0.330 29.015 29.460 -0.192 0.000 1.145 148 W HN 0.036 nan 8.180 nan 0.000 0.502 149 K N -0.632 119.448 120.400 -0.533 0.000 2.026 149 K HA -0.182 4.138 4.320 0.000 0.000 0.208 149 K C 2.033 178.480 176.600 -0.254 0.000 1.048 149 K CA 1.823 57.765 56.287 -0.576 0.000 0.929 149 K CB -0.719 31.625 32.500 -0.261 0.000 0.713 149 K HN 0.096 nan 8.250 nan 0.000 0.439 150 F N 0.828 120.627 119.950 -0.251 0.000 2.259 150 F HA -0.099 4.428 4.527 0.000 0.000 0.298 150 F C 2.705 178.364 175.800 -0.234 0.000 1.088 150 F CA 1.152 59.022 58.000 -0.216 0.000 1.358 150 F CB -1.160 37.715 39.000 -0.209 0.000 1.040 150 F HN 0.119 nan 8.300 nan 0.000 0.505 151 S N -0.666 114.954 115.700 -0.133 0.000 2.436 151 S HA 0.211 4.681 4.470 0.000 0.000 0.228 151 S C 2.002 176.609 174.600 0.012 0.000 1.014 151 S CA 0.707 58.804 58.200 -0.172 0.000 0.950 151 S CB -0.531 62.376 63.200 -0.488 0.000 0.784 151 S HN 0.556 nan 8.310 nan 0.000 0.504 152 G N 0.522 109.278 108.800 -0.073 0.000 2.148 152 G HA2 -0.237 3.723 3.960 0.000 0.000 0.254 152 G HA3 -0.237 3.723 3.960 0.000 0.000 0.254 152 G C -0.085 174.955 174.900 0.234 0.000 0.981 152 G CA 0.208 45.297 45.100 -0.019 0.000 0.670 152 G HN 0.430 nan 8.290 nan 0.000 0.528 153 F N 1.156 121.132 119.950 0.043 0.000 2.444 153 F HA 0.459 4.986 4.527 0.000 0.000 0.331 153 F C -1.241 174.710 175.800 0.250 0.000 1.167 153 F CA -2.589 55.510 58.000 0.164 0.000 1.262 153 F CB -0.015 39.159 39.000 0.289 0.000 1.196 153 F HN -0.128 nan 8.300 nan 0.000 0.583 154 P HA 0.021 nan 4.420 nan 0.000 0.265 154 P C 0.257 177.752 177.300 0.326 0.000 1.187 154 P CA 0.164 63.423 63.100 0.264 0.000 0.766 154 P CB 0.451 32.203 31.700 0.085 0.000 0.820 155 K N 2.226 122.700 120.400 0.124 0.000 2.160 155 K HA -0.211 4.109 4.320 0.000 0.000 0.206 155 K C 1.629 178.255 176.600 0.043 0.000 1.047 155 K CA 1.489 57.679 56.287 -0.161 0.000 0.930 155 K CB -0.142 32.028 32.500 -0.551 0.000 0.720 155 K HN 0.602 nan 8.250 nan 0.000 0.450 156 E N 0.969 121.197 120.200 0.047 0.000 2.285 156 E HA -0.154 4.196 4.350 0.000 0.000 0.194 156 E C 1.316 177.994 176.600 0.131 0.000 0.997 156 E CA 0.825 57.266 56.400 0.068 0.000 0.845 156 E CB -0.053 29.662 29.700 0.026 0.000 0.782 156 E HN 0.281 nan 8.360 nan 0.000 0.491 157 R N 0.915 121.529 120.500 0.190 0.000 2.356 157 R HA 0.231 4.571 4.340 0.000 0.000 0.234 157 R C -0.278 176.278 176.300 0.426 0.000 0.929 157 R CA 0.024 56.281 56.100 0.262 0.000 1.084 157 R CB 0.794 31.225 30.300 0.217 0.000 1.105 157 R HN -0.054 nan 8.270 nan 0.000 0.515 158 V N 2.188 122.329 119.914 0.378 0.000 2.419 158 V HA 0.389 4.509 4.120 0.000 0.000 0.287 158 V C -0.371 175.870 176.094 0.245 0.000 1.017 158 V CA -0.567 61.936 62.300 0.339 0.000 0.844 158 V CB 1.912 33.911 31.823 0.294 0.000 1.011 158 V HN 0.079 nan 8.190 nan 0.000 0.429 159 I N 3.604 124.287 120.570 0.189 0.000 2.433 159 I HA 0.728 4.898 4.170 0.000 0.000 0.292 159 I C 0.769 176.929 176.117 0.071 0.000 1.001 159 I CA -0.369 61.030 61.300 0.164 0.000 1.119 159 I CB 2.179 40.265 38.000 0.144 0.000 1.289 159 I HN 0.666 nan 8.210 nan 0.000 0.438 160 G N 1.847 110.683 108.800 0.059 0.000 2.461 160 G HA2 0.361 4.321 3.960 0.000 0.000 0.329 160 G HA3 0.361 4.321 3.960 0.000 0.000 0.329 160 G C 0.706 175.602 174.900 -0.007 0.000 1.170 160 G CA -0.343 44.750 45.100 -0.013 0.000 0.935 160 G HN 0.674 nan 8.290 nan 0.000 0.492 161 S N -0.174 115.494 115.700 -0.054 0.000 2.515 161 S HA 0.184 4.654 4.470 0.000 0.000 0.231 161 S C 1.993 176.525 174.600 -0.112 0.000 0.987 161 S CA 0.831 58.987 58.200 -0.072 0.000 0.936 161 S CB -0.705 62.436 63.200 -0.099 0.000 0.766 161 S HN 2.044 nan 8.310 nan 0.000 0.528 162 G N 2.269 110.994 108.800 -0.126 0.000 2.684 162 G HA2 -0.440 3.520 3.960 0.000 0.000 0.332 162 G HA3 -0.440 3.520 3.960 0.000 0.000 0.332 162 G C 0.792 175.535 174.900 -0.260 0.000 1.306 162 G CA 1.771 46.788 45.100 -0.139 0.000 1.002 162 G HN 1.290 nan 8.290 nan 0.000 0.545 163 T N -1.664 112.822 114.554 -0.114 0.000 3.244 163 T HA 0.467 4.817 4.350 0.000 0.000 0.254 163 T C 2.151 176.843 174.700 -0.015 0.000 1.024 163 T CA 1.176 63.248 62.100 -0.046 0.000 0.920 163 T CB 0.005 68.878 68.868 0.008 0.000 1.042 163 T HN 1.438 nan 8.240 nan 0.000 0.572 164 S N 1.627 117.304 115.700 -0.039 0.000 2.370 164 S HA -0.135 4.335 4.470 0.000 0.000 0.226 164 S C 1.820 176.420 174.600 0.001 0.000 1.033 164 S CA 0.919 59.114 58.200 -0.009 0.000 1.011 164 S CB -0.759 62.439 63.200 -0.003 0.000 0.852 164 S HN 0.402 nan 8.310 nan 0.000 0.457 165 L N 2.396 123.629 121.223 0.017 0.000 1.994 165 L HA -0.029 4.311 4.340 0.000 0.000 0.208 165 L C 1.694 178.607 176.870 0.071 0.000 1.071 165 L CA 2.167 57.045 54.840 0.064 0.000 0.745 165 L CB -1.100 41.031 42.059 0.120 0.000 0.892 165 L HN 0.114 nan 8.230 nan 0.000 0.431 166 D N -1.015 119.453 120.400 0.115 0.000 2.183 166 D HA -0.093 4.547 4.640 0.000 0.000 0.203 166 D C 2.292 178.590 176.300 -0.004 0.000 0.969 166 D CA 1.215 55.251 54.000 0.060 0.000 0.842 166 D CB 0.041 40.890 40.800 0.081 0.000 0.957 166 D HN 0.335 nan 8.370 nan 0.000 0.484 167 S N 0.195 115.881 115.700 -0.024 0.000 2.370 167 S HA -0.135 4.335 4.470 0.000 0.000 0.226 167 S C 2.169 176.714 174.600 -0.092 0.000 1.033 167 S CA 1.089 59.234 58.200 -0.092 0.000 1.011 167 S CB -0.193 62.924 63.200 -0.138 0.000 0.852 167 S HN 0.198 nan 8.310 nan 0.000 0.457 168 S N 1.719 117.387 115.700 -0.055 0.000 2.370 168 S HA -0.095 4.375 4.470 0.000 0.000 0.226 168 S C 1.955 176.543 174.600 -0.020 0.000 1.033 168 S CA 0.941 59.119 58.200 -0.037 0.000 1.011 168 S CB -0.267 62.928 63.200 -0.008 0.000 0.852 168 S HN 0.462 nan 8.310 nan 0.000 0.457 169 R N 0.558 121.053 120.500 -0.008 0.000 2.081 169 R HA -0.019 4.322 4.340 0.000 0.000 0.235 169 R C 2.305 178.602 176.300 -0.005 0.000 1.131 169 R CA 0.920 57.019 56.100 -0.001 0.000 0.960 169 R CB -0.892 29.411 30.300 0.005 0.000 0.856 169 R HN 0.305 nan 8.270 nan 0.000 0.436 170 L N 1.497 122.708 121.223 -0.020 0.000 2.012 170 L HA -0.172 4.168 4.340 0.000 0.000 0.210 170 L C 2.341 179.217 176.870 0.010 0.000 1.073 170 L CA 1.756 56.588 54.840 -0.014 0.000 0.748 170 L CB -0.406 41.617 42.059 -0.060 0.000 0.891 170 L HN -0.061 nan 8.230 nan 0.000 0.431 171 R N -1.338 119.151 120.500 -0.018 0.000 2.083 171 R HA -0.148 4.192 4.340 0.000 0.000 0.237 171 R C 2.181 178.492 176.300 0.018 0.000 1.137 171 R CA 1.741 57.838 56.100 -0.005 0.000 0.951 171 R CB -0.702 29.571 30.300 -0.045 0.000 0.851 171 R HN 0.307 nan 8.270 nan 0.000 0.434 172 V N 0.473 120.392 119.914 0.007 0.000 2.343 172 V HA -0.261 3.859 4.120 0.000 0.000 0.247 172 V C 2.270 178.373 176.094 0.015 0.000 1.051 172 V CA 2.026 64.332 62.300 0.010 0.000 1.036 172 V CB -0.707 31.118 31.823 0.004 0.000 0.654 172 V HN 0.481 nan 8.190 nan 0.000 0.451 173 A N -0.515 122.317 122.820 0.019 0.000 1.898 173 A HA -0.094 4.227 4.320 0.000 0.000 0.216 173 A C 2.204 179.801 177.584 0.021 0.000 1.181 173 A CA 1.514 53.560 52.037 0.015 0.000 0.620 173 A CB -0.480 18.536 19.000 0.026 0.000 0.819 173 A HN 0.483 nan 8.150 nan 0.000 0.442 174 L N -0.636 120.639 121.223 0.088 0.000 2.083 174 L HA -0.119 4.221 4.340 0.000 0.000 0.209 174 L C 2.812 179.790 176.870 0.180 0.000 1.083 174 L CA 1.007 55.957 54.840 0.184 0.000 0.752 174 L CB -0.737 41.487 42.059 0.275 0.000 0.899 174 L HN 0.504 nan 8.230 nan 0.000 0.433 175 G N -0.212 108.656 108.800 0.113 0.000 2.418 175 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 175 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 175 G C 1.701 176.628 174.900 0.045 0.000 1.158 175 G CA 0.786 45.941 45.100 0.092 0.000 0.771 175 G HN 0.263 nan 8.290 nan 0.000 0.545 176 K N -0.388 120.012 120.400 -0.001 0.000 2.057 176 K HA -0.095 4.226 4.320 0.000 0.000 0.206 176 K C 2.568 179.104 176.600 -0.107 0.000 1.050 176 K CA 1.422 57.686 56.287 -0.038 0.000 0.935 176 K CB -0.112 32.367 32.500 -0.036 0.000 0.715 176 K HN 0.270 nan 8.250 nan 0.000 0.439 177 Q N -0.044 119.627 119.800 -0.215 0.000 2.096 177 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 177 Q C 0.863 176.495 176.000 -0.613 0.000 0.982 177 Q CA 1.811 57.315 55.803 -0.498 0.000 0.850 177 Q CB -0.033 28.228 28.738 -0.795 0.000 0.901 177 Q HN 0.302 nan 8.270 nan 0.000 0.422 178 F N 0.447 120.404 119.950 0.012 0.000 2.641 178 F HA 0.338 4.865 4.527 0.000 0.000 0.302 178 F C 0.017 175.821 175.800 0.007 0.000 1.098 178 F CA -0.338 57.667 58.000 0.008 0.000 1.318 178 F CB -0.079 38.928 39.000 0.011 0.000 1.035 178 F HN 0.050 nan 8.300 nan 0.000 0.551 179 N N 0.977 119.736 118.700 0.099 0.000 2.725 179 N HA -0.148 4.592 4.740 0.000 0.000 0.251 179 N C -0.953 174.603 175.510 0.077 0.000 1.031 179 N CA 0.794 53.885 53.050 0.068 0.000 0.720 179 N CB -1.624 36.896 38.487 0.056 0.000 0.930 179 N HN 0.170 nan 8.380 nan 0.000 0.543 180 V N -1.843 118.124 119.914 0.088 0.000 2.823 180 V HA 0.383 4.503 4.120 0.000 0.000 0.312 180 V C 0.425 176.551 176.094 0.052 0.000 1.072 180 V CA -1.241 61.103 62.300 0.073 0.000 0.937 180 V CB 2.388 34.264 31.823 0.088 0.000 1.013 180 V HN 0.069 nan 8.190 nan 0.000 0.430 181 D N 4.078 124.499 120.400 0.035 0.000 2.531 181 D HA 0.110 4.750 4.640 0.000 0.000 0.239 181 D C -1.526 174.789 176.300 0.025 0.000 1.144 181 D CA -1.262 52.752 54.000 0.023 0.000 0.869 181 D CB 1.725 42.535 40.800 0.016 0.000 1.160 181 D HN 0.285 nan 8.370 nan 0.000 0.484 182 P HA -0.135 nan 4.420 nan 0.000 0.217 182 P C 0.940 178.241 177.300 0.001 0.000 1.148 182 P CA 1.304 64.412 63.100 0.013 0.000 0.828 182 P CB 0.173 31.876 31.700 0.005 0.000 0.783 183 R N -1.056 119.444 120.500 0.000 0.000 2.237 183 R HA 0.063 4.403 4.340 0.000 0.000 0.219 183 R C 1.752 178.052 176.300 -0.001 0.000 1.080 183 R CA 0.974 57.071 56.100 -0.005 0.000 0.995 183 R CB -0.625 29.674 30.300 -0.002 0.000 0.875 183 R HN 0.116 nan 8.270 nan 0.000 0.462 184 S N -0.076 115.629 115.700 0.008 0.000 2.634 184 S HA 0.124 4.595 4.470 0.000 0.000 0.221 184 S C 0.053 174.663 174.600 0.015 0.000 0.952 184 S CA -0.118 58.089 58.200 0.012 0.000 0.930 184 S CB 0.565 63.775 63.200 0.017 0.000 0.780 184 S HN -0.077 nan 8.310 nan 0.000 0.498 185 V N 2.800 122.721 119.914 0.012 0.000 2.333 185 V HA 0.272 4.392 4.120 0.000 0.000 0.274 185 V C -0.382 175.707 176.094 -0.008 0.000 1.028 185 V CA -0.846 61.466 62.300 0.021 0.000 0.851 185 V CB 1.314 33.163 31.823 0.043 0.000 1.000 185 V HN 0.126 nan 8.190 nan 0.000 0.456 186 D N 4.770 125.176 120.400 0.010 0.000 2.479 186 D HA 0.604 5.244 4.640 0.000 0.000 0.218 186 D C -0.137 176.179 176.300 0.027 0.000 1.131 186 D CA 0.186 54.191 54.000 0.009 0.000 0.916 186 D CB 0.801 41.637 40.800 0.061 0.000 1.022 186 D HN 0.756 nan 8.370 nan 0.000 0.515 187 A N 3.232 125.987 122.820 -0.108 0.000 2.520 187 A HA 0.616 4.936 4.320 0.000 0.000 0.298 187 A C -1.761 175.648 177.584 -0.293 0.000 1.051 187 A CA -0.717 51.287 52.037 -0.057 0.000 0.690 187 A CB 0.900 19.899 19.000 -0.002 0.000 1.281 187 A HN 0.387 nan 8.150 nan 0.000 0.402 188 Y N 1.451 121.720 120.300 -0.051 0.000 2.462 188 Y HA 0.549 5.099 4.550 0.000 0.000 0.346 188 Y C 0.186 175.974 175.900 -0.185 0.000 0.976 188 Y CA -0.952 57.093 58.100 -0.093 0.000 1.044 188 Y CB 1.754 40.167 38.460 -0.078 0.000 1.230 188 Y HN 0.487 nan 8.280 nan 0.000 0.455 189 I N 4.722 125.255 120.570 -0.062 0.000 2.342 189 I HA 0.238 4.408 4.170 0.000 0.000 0.291 189 I C -0.194 175.755 176.117 -0.281 0.000 1.010 189 I CA -0.263 60.913 61.300 -0.206 0.000 1.308 189 I CB 0.753 38.674 38.000 -0.132 0.000 1.400 189 I HN 0.596 nan 8.210 nan 0.000 0.488 190 M N 3.325 122.534 119.600 -0.653 0.000 2.821 190 M HA 0.670 5.150 4.480 0.000 0.000 0.304 190 M C 0.445 176.343 176.300 -0.671 0.000 1.233 190 M CA -0.485 54.393 55.300 -0.704 0.000 0.851 190 M CB 1.427 33.523 32.600 -0.839 0.000 1.723 190 M HN 0.751 nan 8.290 nan 0.000 0.493 191 G N 1.094 109.712 108.800 -0.302 0.000 2.757 191 G HA2 -0.137 3.823 3.960 0.000 0.000 0.638 191 G HA3 -0.137 3.823 3.960 0.000 0.000 0.638 191 G C -0.797 174.077 174.900 -0.043 0.000 1.344 191 G CA -0.692 44.377 45.100 -0.052 0.000 0.855 191 G HN 0.834 nan 8.290 nan 0.000 0.537 192 E N -0.222 119.984 120.200 0.010 0.000 2.223 192 E HA 0.224 4.575 4.350 0.000 0.000 0.282 192 E C 0.692 177.323 176.600 0.053 0.000 1.046 192 E CA -0.594 55.825 56.400 0.032 0.000 0.857 192 E CB 0.257 29.972 29.700 0.025 0.000 1.055 192 E HN 0.643 nan 8.360 nan 0.000 0.409 193 H N 3.452 122.501 119.070 -0.035 0.000 5.598 193 H HA -0.048 4.508 4.556 0.000 0.000 0.130 193 H C -0.417 174.901 175.328 -0.017 0.000 0.422 193 H CA 1.504 57.534 56.048 -0.030 0.000 1.272 193 H CB -0.909 28.841 29.762 -0.021 0.000 1.395 193 H HN 0.568 nan 8.280 nan 0.000 1.032 194 G N 1.689 110.423 108.800 -0.110 0.000 1.932 194 G HA2 0.193 4.153 3.960 0.000 0.000 0.260 194 G HA3 0.193 4.153 3.960 0.000 0.000 0.260 194 G C -0.259 174.604 174.900 -0.061 0.000 1.708 194 G CA -0.132 44.891 45.100 -0.129 0.000 0.912 194 G HN 0.315 nan 8.290 nan 0.000 0.710 195 D N 0.489 120.855 120.400 -0.056 0.000 3.766 195 D HA -0.336 4.304 4.640 0.000 0.000 0.209 195 D C 1.987 178.288 176.300 0.002 0.000 1.574 195 D CA 3.131 57.112 54.000 -0.032 0.000 2.260 195 D CB -1.084 39.692 40.800 -0.041 0.000 1.304 195 D HN 1.123 nan 8.370 nan 0.000 0.415 196 S N 0.650 116.360 115.700 0.016 0.000 2.562 196 S HA 0.026 4.496 4.470 0.000 0.000 0.221 196 S C 0.776 175.451 174.600 0.125 0.000 0.975 196 S CA 0.524 58.756 58.200 0.053 0.000 0.918 196 S CB 0.031 63.254 63.200 0.040 0.000 0.772 196 S HN 0.609 nan 8.310 nan 0.000 0.531 197 E N 1.262 121.510 120.200 0.080 0.000 2.390 197 E HA 0.431 4.781 4.350 0.000 0.000 0.261 197 E C -0.435 176.244 176.600 0.132 0.000 1.076 197 E CA -0.939 55.496 56.400 0.059 0.000 0.905 197 E CB 0.343 30.012 29.700 -0.051 0.000 0.984 197 E HN 0.472 nan 8.360 nan 0.000 0.427 198 F N -1.245 118.675 119.950 -0.050 0.000 2.626 198 F HA 0.676 5.203 4.527 0.000 0.000 0.311 198 F C -0.989 174.738 175.800 -0.123 0.000 1.088 198 F CA -1.567 56.390 58.000 -0.071 0.000 0.949 198 F CB 0.847 39.817 39.000 -0.050 0.000 1.322 198 F HN 0.538 nan 8.300 nan 0.000 0.461 199 A N 1.321 124.046 122.820 -0.158 0.000 2.484 199 A HA 0.546 4.866 4.320 0.000 0.000 0.268 199 A C 0.465 177.904 177.584 -0.242 0.000 1.114 199 A CA -0.006 51.773 52.037 -0.431 0.000 0.780 199 A CB -0.756 17.616 19.000 -1.047 0.000 1.061 199 A HN 1.517 nan 8.150 nan 0.000 0.505 200 A N 3.563 126.282 122.820 -0.169 0.000 3.048 200 A HA 0.390 4.711 4.320 0.000 0.000 0.264 200 A C 0.468 178.130 177.584 0.131 0.000 1.796 200 A CA -0.279 51.824 52.037 0.109 0.000 1.445 200 A CB -0.844 18.209 19.000 0.088 0.000 1.074 200 A HN 0.809 nan 8.150 nan 0.000 0.621 201 Y N 0.902 121.310 120.300 0.179 0.000 2.315 201 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 201 Y C 2.792 178.754 175.900 0.104 0.000 1.154 201 Y CA 1.694 59.869 58.100 0.126 0.000 1.229 201 Y CB -0.415 38.113 38.460 0.113 0.000 0.980 201 Y HN 0.712 nan 8.280 nan 0.000 0.540 202 S N -1.415 114.446 115.700 0.268 0.000 2.428 202 S HA -0.113 4.357 4.470 0.000 0.000 0.230 202 S C 1.666 176.351 174.600 0.142 0.000 1.014 202 S CA 1.232 59.536 58.200 0.173 0.000 0.957 202 S CB -0.898 62.385 63.200 0.138 0.000 0.784 202 S HN 0.497 nan 8.310 nan 0.000 0.499 203 T N -1.028 113.620 114.554 0.157 0.000 3.134 203 T HA 0.683 5.033 4.350 0.000 0.000 0.260 203 T C 0.259 175.050 174.700 0.152 0.000 1.027 203 T CA -0.036 62.143 62.100 0.131 0.000 0.913 203 T CB 0.165 69.104 68.868 0.119 0.000 1.046 203 T HN 0.506 nan 8.240 nan 0.000 0.553 204 A N 1.906 124.828 122.820 0.171 0.000 2.301 204 A HA 0.745 5.066 4.320 0.000 0.000 0.312 204 A C 0.428 178.079 177.584 0.113 0.000 1.182 204 A CA -0.580 51.556 52.037 0.164 0.000 0.826 204 A CB 0.722 19.849 19.000 0.212 0.000 1.134 204 A HN 0.621 nan 8.150 nan 0.000 0.501 205 T N -0.922 113.681 114.554 0.081 0.000 2.883 205 T HA 0.719 5.069 4.350 0.000 0.000 0.301 205 T C -0.791 173.916 174.700 0.012 0.000 1.158 205 T CA -0.460 61.660 62.100 0.034 0.000 1.007 205 T CB 1.023 69.910 68.868 0.032 0.000 1.186 205 T HN 0.460 nan 8.240 nan 0.000 0.499 206 I N 1.401 121.955 120.570 -0.026 0.000 2.468 206 I HA 0.556 4.726 4.170 0.000 0.000 0.285 206 I C 0.999 177.098 176.117 -0.030 0.000 1.039 206 I CA -0.611 60.671 61.300 -0.030 0.000 1.074 206 I CB 1.591 39.550 38.000 -0.069 0.000 1.228 206 I HN 1.211 nan 8.210 nan 0.000 0.436 207 G N 4.611 113.405 108.800 -0.011 0.000 2.273 207 G HA2 -0.335 3.626 3.960 0.000 0.000 0.280 207 G HA3 -0.335 3.626 3.960 0.000 0.000 0.280 207 G C 0.758 175.653 174.900 -0.009 0.000 1.047 207 G CA 1.175 46.270 45.100 -0.009 0.000 0.869 207 G HN 1.331 nan 8.290 nan 0.000 0.502 208 T N -4.736 109.817 114.554 -0.001 0.000 8.285 208 T HA -0.363 3.987 4.350 0.000 0.000 0.317 208 T C 0.832 175.528 174.700 -0.006 0.000 2.029 208 T CA 2.439 64.541 62.100 0.003 0.000 3.092 208 T CB -1.330 67.540 68.868 0.004 0.000 2.254 208 T HN 1.687 nan 8.240 nan 0.000 1.172 209 R N 2.476 122.961 120.500 -0.024 0.000 2.340 209 R HA 0.481 4.821 4.340 0.000 0.000 0.300 209 R C -2.643 173.631 176.300 -0.043 0.000 1.069 209 R CA -2.096 53.981 56.100 -0.037 0.000 0.984 209 R CB 0.557 30.821 30.300 -0.059 0.000 1.003 209 R HN 0.169 nan 8.270 nan 0.000 0.459 210 P HA -0.119 nan 4.420 nan 0.000 0.261 210 P C 0.552 177.813 177.300 -0.064 0.000 1.173 210 P CA 0.101 63.190 63.100 -0.019 0.000 0.760 210 P CB 0.685 32.381 31.700 -0.006 0.000 0.783 211 V N 4.752 124.641 119.914 -0.041 0.000 2.380 211 V HA -0.280 3.840 4.120 0.000 0.000 0.251 211 V C 2.316 178.322 176.094 -0.147 0.000 1.063 211 V CA 1.867 64.102 62.300 -0.109 0.000 1.055 211 V CB -0.781 31.077 31.823 0.057 0.000 0.657 211 V HN 0.606 nan 8.190 nan 0.000 0.455 212 R N -0.304 120.140 120.500 -0.094 0.000 2.096 212 R HA -0.144 4.196 4.340 0.000 0.000 0.235 212 R C 2.021 178.269 176.300 -0.086 0.000 1.127 212 R CA 1.599 57.636 56.100 -0.106 0.000 0.968 212 R CB -0.409 29.848 30.300 -0.071 0.000 0.861 212 R HN 0.561 nan 8.270 nan 0.000 0.440 213 D N 0.208 120.560 120.400 -0.081 0.000 2.117 213 D HA -0.100 4.540 4.640 0.000 0.000 0.198 213 D C 2.035 178.271 176.300 -0.107 0.000 0.982 213 D CA 0.927 54.883 54.000 -0.074 0.000 0.828 213 D CB -0.249 40.516 40.800 -0.059 0.000 0.967 213 D HN -0.027 nan 8.370 nan 0.000 0.464 214 V N 1.758 121.558 119.914 -0.191 0.000 2.332 214 V HA -0.277 3.843 4.120 0.000 0.000 0.248 214 V C 2.565 178.514 176.094 -0.241 0.000 1.055 214 V CA 1.907 64.028 62.300 -0.299 0.000 1.038 214 V CB -0.864 30.608 31.823 -0.586 0.000 0.651 214 V HN 0.181 nan 8.190 nan 0.000 0.450 215 A N -0.251 122.459 122.820 -0.185 0.000 1.858 215 A HA -0.264 4.056 4.320 0.000 0.000 0.216 215 A C 2.229 179.855 177.584 0.070 0.000 1.190 215 A CA 2.267 54.367 52.037 0.105 0.000 0.617 215 A CB -0.565 18.492 19.000 0.096 0.000 0.827 215 A HN 0.453 nan 8.150 nan 0.000 0.443 216 K N 0.016 120.418 120.400 0.003 0.000 2.020 216 K HA -0.173 4.148 4.320 0.000 0.000 0.212 216 K C 1.839 178.447 176.600 0.013 0.000 1.050 216 K CA 2.016 58.306 56.287 0.004 0.000 0.929 216 K CB -0.414 32.079 32.500 -0.013 0.000 0.714 216 K HN 0.635 nan 8.250 nan 0.000 0.443 217 E N 0.114 120.314 120.200 -0.001 0.000 2.273 217 E HA -0.195 4.155 4.350 0.000 0.000 0.198 217 E C 1.113 177.731 176.600 0.030 0.000 1.002 217 E CA 1.153 57.555 56.400 0.003 0.000 0.828 217 E CB 0.070 29.759 29.700 -0.018 0.000 0.747 217 E HN 0.350 nan 8.360 nan 0.000 0.491 218 Q N -0.727 119.113 119.800 0.066 0.000 2.179 218 Q HA 0.232 4.572 4.340 0.000 0.000 0.213 218 Q C 0.237 176.288 176.000 0.085 0.000 0.833 218 Q CA 0.076 55.939 55.803 0.101 0.000 0.990 218 Q CB 1.545 30.404 28.738 0.201 0.000 1.132 218 Q HN 0.234 nan 8.270 nan 0.000 0.493 222 S N 1.986 117.692 115.700 0.010 0.000 2.600 222 S HA 0.271 4.742 4.470 0.000 0.000 0.265 222 S C 0.791 175.379 174.600 -0.020 0.000 1.325 222 S CA -0.147 58.051 58.200 -0.003 0.000 1.002 222 S CB 1.081 64.280 63.200 -0.002 0.000 0.921 222 S HN 0.682 nan 8.310 nan 0.000 0.554 223 D N 0.877 121.260 120.400 -0.029 0.000 2.221 223 D HA -0.100 4.540 4.640 0.000 0.000 0.204 223 D C 1.095 177.386 176.300 -0.015 0.000 0.982 223 D CA 1.224 55.197 54.000 -0.043 0.000 0.857 223 D CB -0.327 40.457 40.800 -0.028 0.000 0.934 223 D HN 0.600 nan 8.370 nan 0.000 0.475 224 D N 0.793 121.192 120.400 -0.002 0.000 2.097 224 D HA -0.115 4.525 4.640 0.000 0.000 0.197 224 D C 1.569 177.878 176.300 0.014 0.000 0.984 224 D CA 0.781 54.787 54.000 0.011 0.000 0.826 224 D CB -0.245 40.560 40.800 0.008 0.000 0.973 224 D HN 0.150 nan 8.370 nan 0.000 0.460 225 D N 0.246 120.648 120.400 0.002 0.000 2.123 225 D HA -0.112 4.528 4.640 0.000 0.000 0.196 225 D C 2.293 178.601 176.300 0.012 0.000 0.992 225 D CA 0.479 54.479 54.000 0.000 0.000 0.833 225 D CB -0.281 40.511 40.800 -0.014 0.000 0.954 225 D HN 0.258 nan 8.370 nan 0.000 0.455 226 L N 0.477 121.695 121.223 -0.007 0.000 2.141 226 L HA -0.079 4.261 4.340 0.000 0.000 0.209 226 L C 2.514 179.484 176.870 0.167 0.000 1.094 226 L CA 0.850 55.690 54.840 -0.000 0.000 0.763 226 L CB -0.378 41.480 42.059 -0.335 0.000 0.908 226 L HN -0.026 nan 8.230 nan 0.000 0.437 227 A N 0.205 123.098 122.820 0.122 0.000 1.898 227 A HA -0.181 4.139 4.320 0.000 0.000 0.216 227 A C 2.343 179.993 177.584 0.111 0.000 1.181 227 A CA 1.376 53.502 52.037 0.150 0.000 0.620 227 A CB -0.267 18.790 19.000 0.094 0.000 0.819 227 A HN 0.270 nan 8.150 nan 0.000 0.442 228 K N -0.630 119.814 120.400 0.073 0.000 2.097 228 K HA -0.073 4.247 4.320 0.000 0.000 0.206 228 K C 1.974 178.610 176.600 0.061 0.000 1.049 228 K CA 1.339 57.657 56.287 0.052 0.000 0.933 228 K CB -0.367 32.150 32.500 0.029 0.000 0.717 228 K HN 0.519 nan 8.250 nan 0.000 0.442 229 L N 1.416 122.688 121.223 0.082 0.000 2.046 229 L HA -0.215 4.126 4.340 0.000 0.000 0.208 229 L C 2.547 179.481 176.870 0.107 0.000 1.077 229 L CA 1.537 56.430 54.840 0.090 0.000 0.747 229 L CB -0.181 41.945 42.059 0.113 0.000 0.896 229 L HN 0.232 nan 8.230 nan 0.000 0.432 230 E N -0.419 119.876 120.200 0.158 0.000 2.110 230 E HA -0.269 4.081 4.350 0.000 0.000 0.193 230 E C 1.607 178.240 176.600 0.056 0.000 0.988 230 E CA 1.533 57.993 56.400 0.100 0.000 0.804 230 E CB -0.000 29.785 29.700 0.142 0.000 0.745 230 E HN 0.548 nan 8.360 nan 0.000 0.458 231 D N -0.133 120.303 120.400 0.060 0.000 2.117 231 D HA -0.124 4.516 4.640 0.000 0.000 0.197 231 D C 1.853 178.168 176.300 0.024 0.000 0.987 231 D CA 1.325 55.345 54.000 0.033 0.000 0.829 231 D CB -0.667 40.151 40.800 0.030 0.000 0.961 231 D HN 0.376 nan 8.370 nan 0.000 0.460 232 G N 0.907 109.725 108.800 0.031 0.000 2.476 232 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 232 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 232 G C 1.903 176.816 174.900 0.022 0.000 1.164 232 G CA 1.035 46.151 45.100 0.027 0.000 0.768 232 G HN 0.247 nan 8.290 nan 0.000 0.560 233 V N 0.575 120.500 119.914 0.018 0.000 2.287 233 V HA -0.182 3.939 4.120 0.000 0.000 0.248 233 V C 2.786 178.877 176.094 -0.005 0.000 1.053 233 V CA 2.259 64.562 62.300 0.005 0.000 1.027 233 V CB -0.481 31.339 31.823 -0.004 0.000 0.646 233 V HN 0.399 nan 8.190 nan 0.000 0.447 234 R N 0.282 120.776 120.500 -0.009 0.000 2.115 234 R HA -0.104 4.236 4.340 0.000 0.000 0.230 234 R C 1.756 178.043 176.300 -0.022 0.000 1.111 234 R CA 1.498 57.582 56.100 -0.026 0.000 0.976 234 R CB -0.096 30.193 30.300 -0.020 0.000 0.870 234 R HN 0.534 nan 8.270 nan 0.000 0.445 235 N N 0.257 118.958 118.700 0.003 0.000 2.336 235 N HA -0.057 4.683 4.740 0.000 0.000 0.189 235 N C 0.907 176.471 175.510 0.090 0.000 1.113 235 N CA 0.351 53.424 53.050 0.038 0.000 0.858 235 N CB 0.330 38.839 38.487 0.038 0.000 0.970 235 N HN 0.232 nan 8.380 nan 0.000 0.471 236 K N 1.348 121.776 120.400 0.047 0.000 2.097 236 K HA -0.028 4.292 4.320 0.000 0.000 0.206 236 K C 1.862 178.487 176.600 0.042 0.000 1.049 236 K CA 1.188 57.499 56.287 0.041 0.000 0.933 236 K CB 0.059 32.569 32.500 0.017 0.000 0.717 236 K HN 0.081 nan 8.250 nan 0.000 0.442 237 A N 0.274 123.118 122.820 0.041 0.000 1.877 237 A HA -0.213 4.107 4.320 0.000 0.000 0.216 237 A C 2.054 179.676 177.584 0.062 0.000 1.186 237 A CA 1.555 53.612 52.037 0.034 0.000 0.620 237 A CB -0.955 18.058 19.000 0.022 0.000 0.822 237 A HN 0.575 nan 8.150 nan 0.000 0.443 238 Y N 1.305 121.588 120.300 -0.028 0.000 2.128 238 Y HA -0.254 4.296 4.550 0.001 0.000 0.284 238 Y C 1.851 177.742 175.900 -0.016 0.000 1.154 238 Y CA 2.212 60.300 58.100 -0.020 0.000 1.149 238 Y CB -0.192 38.256 38.460 -0.021 0.000 0.976 238 Y HN 0.366 nan 8.280 nan 0.000 0.505 239 D N 0.230 120.668 120.400 0.063 0.000 2.144 239 D HA -0.178 4.463 4.640 0.000 0.000 0.199 239 D C 2.301 178.545 176.300 -0.093 0.000 0.984 239 D CA 1.754 55.727 54.000 -0.044 0.000 0.834 239 D CB -0.299 40.527 40.800 0.043 0.000 0.955 239 D HN 0.478 nan 8.370 nan 0.000 0.465 240 I N 0.583 121.115 120.570 -0.063 0.000 2.202 240 I HA -0.194 3.976 4.170 0.000 0.000 0.242 240 I C 2.390 178.449 176.117 -0.096 0.000 1.091 240 I CA 0.625 61.881 61.300 -0.074 0.000 1.368 240 I CB -0.095 37.861 38.000 -0.072 0.000 1.058 240 I HN -0.079 nan 8.210 nan 0.000 0.410 241 I N 1.008 121.513 120.570 -0.107 0.000 2.208 241 I HA -0.315 3.855 4.170 0.000 0.000 0.245 241 I C 2.108 178.129 176.117 -0.161 0.000 1.097 241 I CA 1.323 62.557 61.300 -0.110 0.000 1.363 241 I CB -0.516 37.426 38.000 -0.098 0.000 1.051 241 I HN 0.301 nan 8.210 nan 0.000 0.413 242 N N 0.659 119.199 118.700 -0.267 0.000 2.223 242 N HA -0.122 4.618 4.740 0.000 0.000 0.185 242 N C 1.805 177.233 175.510 -0.136 0.000 1.016 242 N CA 1.272 54.173 53.050 -0.248 0.000 0.863 242 N CB -0.242 38.049 38.487 -0.327 0.000 0.983 242 N HN 0.355 nan 8.380 nan 0.000 0.429 243 L N 0.010 121.169 121.223 -0.107 0.000 2.202 243 L HA 0.033 4.373 4.340 0.000 0.000 0.205 243 L C 1.572 178.415 176.870 -0.045 0.000 1.083 243 L CA 0.859 55.660 54.840 -0.064 0.000 0.790 243 L CB 0.053 42.081 42.059 -0.052 0.000 0.942 243 L HN 0.235 nan 8.230 nan 0.000 0.452 244 K N -1.761 118.612 120.400 -0.046 0.000 2.554 244 K HA 0.381 4.702 4.320 0.000 0.000 0.211 244 K C 0.990 177.586 176.600 -0.007 0.000 1.226 244 K CA 0.493 56.767 56.287 -0.021 0.000 1.025 244 K CB 1.200 33.689 32.500 -0.017 0.000 1.021 244 K HN 0.015 nan 8.250 nan 0.000 0.600 245 G N 0.367 109.152 108.800 -0.024 0.000 2.258 245 G HA2 -0.161 3.799 3.960 0.000 0.000 0.233 245 G HA3 -0.161 3.799 3.960 0.000 0.000 0.233 245 G C 0.187 175.097 174.900 0.016 0.000 1.006 245 G CA -0.107 44.987 45.100 -0.009 0.000 0.620 245 G HN 0.909 nan 8.290 nan 0.000 0.511 246 A N -1.618 121.229 122.820 0.045 0.000 2.608 246 A HA 0.889 5.209 4.320 0.000 0.000 0.292 246 A C -0.559 177.052 177.584 0.045 0.000 1.066 246 A CA 0.803 52.904 52.037 0.107 0.000 0.676 246 A CB 1.414 20.549 19.000 0.224 0.000 1.277 246 A HN 1.626 nan 8.150 nan 0.000 0.413 247 T N 0.524 115.103 114.554 0.041 0.000 2.881 247 T HA 0.631 4.981 4.350 0.000 0.000 0.291 247 T C -0.496 174.171 174.700 -0.054 0.000 0.990 247 T CA 0.101 62.097 62.100 -0.173 0.000 0.976 247 T CB 0.166 68.978 68.868 -0.094 0.000 0.970 247 T HN 1.441 nan 8.240 nan 0.000 0.438 248 F N 2.400 122.269 119.950 -0.134 0.000 2.995 248 F HA 0.387 4.914 4.527 0.000 0.000 0.382 248 F C 0.753 176.551 175.800 -0.003 0.000 1.019 248 F CA -0.598 57.348 58.000 -0.091 0.000 1.078 248 F CB -0.160 38.759 39.000 -0.136 0.000 1.192 248 F HN 0.430 nan 8.300 nan 0.000 0.553 249 Y N 2.399 122.561 120.300 -0.229 0.000 2.200 249 Y HA 0.190 4.740 4.550 0.000 0.000 0.290 249 Y C 2.611 178.530 175.900 0.031 0.000 1.137 249 Y CA 1.269 59.355 58.100 -0.023 0.000 1.163 249 Y CB -1.084 37.312 38.460 -0.107 0.000 0.988 249 Y HN 0.234 nan 8.280 nan 0.000 0.518 250 G N -0.331 108.561 108.800 0.153 0.000 2.418 250 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 250 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 250 G C 1.678 176.649 174.900 0.117 0.000 1.158 250 G CA 1.125 46.290 45.100 0.108 0.000 0.771 250 G HN 0.396 nan 8.290 nan 0.000 0.545 251 I N 1.309 121.955 120.570 0.127 0.000 2.716 251 I HA 0.212 4.382 4.170 0.000 0.000 0.259 251 I C 2.617 178.830 176.117 0.160 0.000 1.172 251 I CA 1.209 62.580 61.300 0.118 0.000 1.478 251 I CB -0.419 37.644 38.000 0.104 0.000 1.104 251 I HN 0.063 nan 8.210 nan 0.000 0.439 252 G N -0.391 108.552 108.800 0.239 0.000 2.421 252 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 252 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 252 G C 1.545 176.628 174.900 0.304 0.000 1.171 252 G CA 1.404 46.701 45.100 0.329 0.000 0.775 252 G HN 0.391 nan 8.290 nan 0.000 0.543 253 T N 1.755 116.441 114.554 0.221 0.000 2.674 253 T HA 0.003 4.353 4.350 0.000 0.000 0.265 253 T C 2.838 177.621 174.700 0.139 0.000 1.039 253 T CA 1.629 63.821 62.100 0.154 0.000 1.150 253 T CB -0.480 68.450 68.868 0.102 0.000 0.864 253 T HN 0.374 nan 8.240 nan 0.000 0.427 254 A N 1.242 124.131 122.820 0.114 0.000 1.908 254 A HA -0.051 4.269 4.320 0.000 0.000 0.218 254 A C 2.198 179.839 177.584 0.095 0.000 1.181 254 A CA 1.269 53.356 52.037 0.083 0.000 0.627 254 A CB -0.816 18.217 19.000 0.055 0.000 0.818 254 A HN 0.338 nan 8.150 nan 0.000 0.445 255 L N -0.959 120.328 121.223 0.107 0.000 2.141 255 L HA -0.119 4.222 4.340 0.000 0.000 0.209 255 L C 2.533 179.569 176.870 0.276 0.000 1.094 255 L CA 1.813 56.689 54.840 0.061 0.000 0.763 255 L CB -0.739 41.229 42.059 -0.152 0.000 0.908 255 L HN 0.513 nan 8.230 nan 0.000 0.437 256 M N -0.685 119.157 119.600 0.403 0.000 2.132 256 M HA -0.219 4.261 4.480 0.000 0.000 0.263 256 M C 2.388 178.799 176.300 0.186 0.000 1.065 256 M CA 1.601 57.100 55.300 0.332 0.000 1.122 256 M CB -0.518 32.194 32.600 0.187 0.000 1.365 256 M HN 0.171 nan 8.290 nan 0.000 0.411 257 R N 0.524 121.104 120.500 0.133 0.000 2.081 257 R HA -0.018 4.322 4.340 0.000 0.000 0.235 257 R C 2.026 178.382 176.300 0.092 0.000 1.131 257 R CA 1.785 57.939 56.100 0.090 0.000 0.960 257 R CB -0.809 29.531 30.300 0.068 0.000 0.856 257 R HN 0.532 nan 8.270 nan 0.000 0.436 258 I N 0.069 120.698 120.570 0.099 0.000 2.315 258 I HA -0.222 3.948 4.170 0.000 0.000 0.248 258 I C 1.980 178.162 176.117 0.108 0.000 1.117 258 I CA 1.354 62.708 61.300 0.090 0.000 1.404 258 I CB -0.238 37.806 38.000 0.073 0.000 1.071 258 I HN 0.146 nan 8.210 nan 0.000 0.419 259 S N 0.493 116.284 115.700 0.152 0.000 2.382 259 S HA -0.220 4.250 4.470 0.000 0.000 0.228 259 S C 1.999 176.676 174.600 0.128 0.000 1.027 259 S CA 1.310 59.615 58.200 0.175 0.000 0.991 259 S CB -0.229 63.150 63.200 0.298 0.000 0.823 259 S HN 0.363 nan 8.310 nan 0.000 0.469 260 K N 1.426 121.892 120.400 0.110 0.000 2.002 260 K HA -0.063 4.257 4.320 0.000 0.000 0.209 260 K C 2.315 178.953 176.600 0.064 0.000 1.048 260 K CA 1.189 57.521 56.287 0.074 0.000 0.930 260 K CB -0.390 32.147 32.500 0.061 0.000 0.714 260 K HN 0.297 nan 8.250 nan 0.000 0.438 261 A N 1.247 124.106 122.820 0.065 0.000 1.948 261 A HA -0.173 4.148 4.320 0.000 0.000 0.220 261 A C 2.049 179.667 177.584 0.057 0.000 1.177 261 A CA 1.580 53.651 52.037 0.057 0.000 0.636 261 A CB -0.570 18.465 19.000 0.059 0.000 0.815 261 A HN 0.359 nan 8.150 nan 0.000 0.449 262 I N -0.883 119.728 120.570 0.068 0.000 2.193 262 I HA -0.191 3.980 4.170 0.000 0.000 0.240 262 I C 2.225 178.376 176.117 0.057 0.000 1.084 262 I CA 1.087 62.426 61.300 0.065 0.000 1.365 262 I CB -0.283 37.766 38.000 0.081 0.000 1.064 262 I HN 0.244 nan 8.210 nan 0.000 0.410 263 L N 0.101 121.361 121.223 0.062 0.000 2.313 263 L HA -0.017 4.324 4.340 0.000 0.000 0.214 263 L C 1.693 178.587 176.870 0.040 0.000 1.119 263 L CA 0.541 55.413 54.840 0.052 0.000 0.809 263 L CB -0.255 41.840 42.059 0.061 0.000 0.933 263 L HN 0.148 nan 8.230 nan 0.000 0.449 264 R N 0.114 120.637 120.500 0.039 0.000 2.515 264 R HA 0.052 4.393 4.340 0.000 0.000 0.294 264 R C -0.183 176.134 176.300 0.028 0.000 1.021 264 R CA -0.122 55.996 56.100 0.030 0.000 1.081 264 R CB -0.806 29.511 30.300 0.029 0.000 1.263 264 R HN 0.085 nan 8.270 nan 0.000 0.557 265 D N 2.225 122.643 120.400 0.030 0.000 2.745 265 D HA -0.194 4.446 4.640 0.000 0.000 0.225 265 D C 0.284 176.599 176.300 0.026 0.000 1.212 265 D CA 0.786 54.803 54.000 0.027 0.000 0.632 265 D CB -0.339 40.474 40.800 0.021 0.000 0.994 265 D HN 0.429 nan 8.370 nan 0.000 0.407 266 E N 0.147 120.365 120.200 0.030 0.000 2.358 266 E HA -0.068 4.282 4.350 0.000 0.000 0.195 266 E C 0.669 177.285 176.600 0.027 0.000 1.010 266 E CA 0.253 56.670 56.400 0.028 0.000 0.856 266 E CB -0.037 29.682 29.700 0.031 0.000 0.795 266 E HN 0.351 nan 8.360 nan 0.000 0.504 267 N N 0.487 119.205 118.700 0.029 0.000 2.714 267 N HA -0.196 4.544 4.740 0.000 0.000 0.252 267 N C -0.969 174.561 175.510 0.032 0.000 1.014 267 N CA 0.917 53.984 53.050 0.028 0.000 0.735 267 N CB -1.283 37.216 38.487 0.021 0.000 0.924 267 N HN 0.288 nan 8.380 nan 0.000 0.540 268 A N -0.775 122.069 122.820 0.039 0.000 2.340 268 A HA 0.553 4.874 4.320 0.000 0.000 0.268 268 A C 0.514 178.131 177.584 0.055 0.000 1.100 268 A CA -0.455 51.608 52.037 0.044 0.000 0.803 268 A CB 0.906 19.934 19.000 0.046 0.000 1.043 268 A HN 0.113 nan 8.150 nan 0.000 0.488 269 V N 3.846 123.798 119.914 0.064 0.000 2.408 269 V HA 0.291 4.411 4.120 0.000 0.000 0.267 269 V C 0.059 176.226 176.094 0.121 0.000 1.047 269 V CA 0.381 62.734 62.300 0.088 0.000 0.937 269 V CB -0.130 31.751 31.823 0.097 0.000 0.999 269 V HN 0.672 nan 8.190 nan 0.000 0.472 270 L N 6.964 128.263 121.223 0.126 0.000 2.354 270 L HA 0.561 4.902 4.340 0.000 0.000 0.264 270 L C -2.499 174.495 176.870 0.207 0.000 1.008 270 L CA -2.217 52.707 54.840 0.140 0.000 0.819 270 L CB 2.944 45.059 42.059 0.092 0.000 1.339 270 L HN 0.372 nan 8.230 nan 0.000 0.420 271 P HA 0.099 nan 4.420 nan 0.000 0.269 271 P C -0.757 176.612 177.300 0.115 0.000 1.263 271 P CA -0.010 63.244 63.100 0.257 0.000 0.813 271 P CB 0.506 32.335 31.700 0.215 0.000 0.868 272 V N 1.330 121.297 119.914 0.088 0.000 3.156 272 V HA 0.956 5.076 4.120 0.000 0.000 0.311 272 V C -0.009 176.119 176.094 0.057 0.000 1.208 272 V CA -1.242 61.095 62.300 0.062 0.000 1.063 272 V CB 1.595 33.464 31.823 0.076 0.000 1.098 272 V HN 0.438 nan 8.190 nan 0.000 0.452 273 G N -0.189 108.659 108.800 0.081 0.000 2.322 273 G HA2 0.809 4.769 3.960 0.000 0.000 0.309 273 G HA3 0.809 4.769 3.960 0.000 0.000 0.309 273 G C -0.426 174.639 174.900 0.275 0.000 1.121 273 G CA 0.020 45.206 45.100 0.142 0.000 0.886 273 G HN 1.591 nan 8.290 nan 0.000 0.447 274 A N 2.225 125.135 122.820 0.150 0.000 2.469 274 A HA 0.673 4.993 4.320 0.000 0.000 0.299 274 A C -1.280 175.970 177.584 -0.556 0.000 1.098 274 A CA -0.845 51.154 52.037 -0.064 0.000 0.737 274 A CB 1.184 20.160 19.000 -0.039 0.000 1.312 274 A HN 0.811 nan 8.150 nan 0.000 0.414 275 Y N 2.620 122.212 120.300 -1.180 0.000 2.496 275 Y HA 0.296 4.847 4.550 0.000 0.000 0.334 275 Y C 0.289 175.899 175.900 -0.483 0.000 1.080 275 Y CA -0.011 57.414 58.100 -1.126 0.000 1.355 275 Y CB 0.410 38.142 38.460 -1.214 0.000 1.193 275 Y HN 0.506 nan 8.280 nan 0.000 0.523 276 M N 6.154 125.403 119.600 -0.585 0.000 2.162 276 M HA 0.064 4.544 4.480 0.000 0.000 0.356 276 M C -0.334 175.848 176.300 -0.197 0.000 1.303 276 M CA 0.381 55.517 55.300 -0.274 0.000 1.116 276 M CB 0.580 33.060 32.600 -0.199 0.000 1.632 276 M HN 0.667 nan 8.290 nan 0.000 0.469 277 D N 2.011 122.404 120.400 -0.012 0.000 2.980 277 D HA 0.404 5.044 4.640 0.000 0.000 0.333 277 D C 1.030 177.339 176.300 0.015 0.000 1.356 277 D CA 0.321 54.356 54.000 0.059 0.000 0.847 277 D CB 0.682 41.535 40.800 0.088 0.000 1.122 277 D HN 0.986 nan 8.370 nan 0.000 0.475 278 G N 1.091 109.890 108.800 -0.003 0.000 2.307 278 G HA2 -0.247 3.713 3.960 0.000 0.000 0.210 278 G HA3 -0.247 3.713 3.960 0.000 0.000 0.210 278 G C 0.443 175.329 174.900 -0.024 0.000 1.005 278 G CA -0.571 44.523 45.100 -0.009 0.000 0.634 278 G HN 0.337 nan 8.290 nan 0.000 0.496 279 Q N -0.294 119.484 119.800 -0.036 0.000 2.349 279 Q HA 0.493 4.833 4.340 0.000 0.000 0.287 279 Q C 0.691 176.709 176.000 0.031 0.000 1.044 279 Q CA 0.593 56.330 55.803 -0.111 0.000 0.918 279 Q CB -0.153 28.511 28.738 -0.124 0.000 1.242 279 Q HN 0.690 nan 8.270 nan 0.000 0.405 280 Y N -0.228 120.053 120.300 -0.032 0.000 4.705 280 Y HA -0.308 4.243 4.550 0.000 0.000 0.226 280 Y C 1.214 177.103 175.900 -0.018 0.000 1.039 280 Y CA 1.092 59.181 58.100 -0.019 0.000 1.968 280 Y CB -1.931 36.520 38.460 -0.015 0.000 1.614 280 Y HN 0.979 nan 8.280 nan 0.000 0.619 281 G N -0.320 108.525 108.800 0.074 0.000 2.160 281 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 281 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 281 G C -0.175 174.749 174.900 0.041 0.000 1.022 281 G CA 0.209 45.335 45.100 0.044 0.000 0.741 281 G HN 0.494 nan 8.290 nan 0.000 0.508 282 L N -0.294 120.958 121.223 0.048 0.000 2.330 282 L HA 0.677 5.018 4.340 0.000 0.000 0.271 282 L C -0.014 176.838 176.870 -0.029 0.000 1.013 282 L CA -1.143 53.702 54.840 0.008 0.000 0.816 282 L CB 1.853 43.921 42.059 0.014 0.000 1.287 282 L HN 0.075 nan 8.230 nan 0.000 0.435 283 N N 0.735 119.399 118.700 -0.059 0.000 2.308 283 N HA 0.131 4.871 4.740 0.000 0.000 0.283 283 N C -1.232 174.195 175.510 -0.138 0.000 1.105 283 N CA -0.475 52.529 53.050 -0.077 0.000 0.840 283 N CB 2.311 40.797 38.487 -0.002 0.000 1.633 283 N HN 0.649 nan 8.380 nan 0.000 0.476 284 D N 1.036 121.264 120.400 -0.286 0.000 2.699 284 D HA -0.162 4.479 4.640 0.000 0.000 0.239 284 D C -0.914 175.292 176.300 -0.156 0.000 1.136 284 D CA 1.037 54.896 54.000 -0.235 0.000 0.668 284 D CB -1.332 39.545 40.800 0.128 0.000 1.060 284 D HN 0.538 nan 8.370 nan 0.000 0.429 285 I N -3.765 116.596 120.570 -0.349 0.000 2.913 285 I HA 0.539 4.710 4.170 0.000 0.000 0.302 285 I C -0.717 175.314 176.117 -0.144 0.000 1.246 285 I CA -1.360 59.863 61.300 -0.129 0.000 1.010 285 I CB 1.463 39.389 38.000 -0.123 0.000 1.259 285 I HN -0.250 nan 8.210 nan 0.000 0.434 286 Y N 3.988 124.297 120.300 0.014 0.000 2.313 286 Y HA 0.735 5.285 4.550 0.000 0.000 0.332 286 Y C 0.033 175.904 175.900 -0.048 0.000 1.071 286 Y CA -0.117 57.968 58.100 -0.024 0.000 1.169 286 Y CB 1.422 39.912 38.460 0.049 0.000 1.192 286 Y HN 0.475 nan 8.280 nan 0.000 0.487 287 I N 0.598 121.199 120.570 0.052 0.000 3.195 287 I HA 0.570 4.740 4.170 0.000 0.000 0.313 287 I C -0.120 175.981 176.117 -0.025 0.000 1.237 287 I CA -1.059 60.241 61.300 -0.000 0.000 0.963 287 I CB 2.022 39.980 38.000 -0.070 0.000 1.278 287 I HN 0.676 nan 8.210 nan 0.000 0.460 288 G N 2.223 110.989 108.800 -0.057 0.000 2.365 288 G HA2 0.502 4.463 3.960 0.000 0.000 0.249 288 G HA3 0.502 4.463 3.960 0.000 0.000 0.249 288 G C -0.747 174.087 174.900 -0.111 0.000 1.288 288 G CA 0.277 45.340 45.100 -0.061 0.000 0.887 288 G HN 0.614 nan 8.290 nan 0.000 0.524 289 T N 2.457 116.983 114.554 -0.047 0.000 2.894 289 T HA 0.519 4.869 4.350 0.000 0.000 0.309 289 T C -3.050 171.612 174.700 -0.065 0.000 1.208 289 T CA -1.328 60.745 62.100 -0.044 0.000 1.016 289 T CB 2.363 71.266 68.868 0.058 0.000 1.192 289 T HN 0.242 nan 8.240 nan 0.000 0.491 290 P HA 0.454 nan 4.420 nan 0.000 0.265 290 P C -1.128 176.151 177.300 -0.035 0.000 1.193 290 P CA 0.023 63.013 63.100 -0.185 0.000 0.765 290 P CB 0.241 31.696 31.700 -0.409 0.000 0.823 291 A N 3.457 126.292 122.820 0.026 0.000 2.606 291 A HA 0.642 4.962 4.320 0.000 0.000 0.293 291 A C -1.075 176.533 177.584 0.041 0.000 1.082 291 A CA -0.695 51.358 52.037 0.026 0.000 0.685 291 A CB 0.987 20.008 19.000 0.034 0.000 1.284 291 A HN 0.402 nan 8.150 nan 0.000 0.408 292 I N 2.276 122.864 120.570 0.030 0.000 2.325 292 I HA 0.293 4.463 4.170 0.000 0.000 0.291 292 I C -0.699 175.441 176.117 0.038 0.000 1.019 292 I CA -0.376 60.945 61.300 0.034 0.000 1.302 292 I CB 0.880 38.893 38.000 0.022 0.000 1.401 292 I HN 0.344 nan 8.210 nan 0.000 0.485 293 I N 5.501 126.099 120.570 0.046 0.000 2.404 293 I HA 0.629 4.799 4.170 0.000 0.000 0.293 293 I C 0.560 176.704 176.117 0.045 0.000 0.992 293 I CA -0.106 61.224 61.300 0.050 0.000 1.149 293 I CB 1.077 39.114 38.000 0.062 0.000 1.315 293 I HN 0.678 nan 8.210 nan 0.000 0.446 294 G N 2.994 111.819 108.800 0.042 0.000 2.911 294 G HA2 0.472 4.432 3.960 0.000 0.000 0.299 294 G HA3 0.472 4.432 3.960 0.000 0.000 0.299 294 G C 0.613 175.534 174.900 0.036 0.000 1.283 294 G CA -0.008 45.113 45.100 0.036 0.000 0.805 294 G HN 0.610 nan 8.290 nan 0.000 0.548 295 G N -0.926 107.891 108.800 0.028 0.000 2.470 295 G HA2 0.044 4.005 3.960 0.000 0.000 0.220 295 G HA3 0.044 4.005 3.960 0.000 0.000 0.220 295 G C 1.435 176.346 174.900 0.017 0.000 1.121 295 G CA 2.269 47.383 45.100 0.025 0.000 0.766 295 G HN 1.192 nan 8.290 nan 0.000 0.553 296 T N -3.067 111.496 114.554 0.014 0.000 3.069 296 T HA 0.505 4.856 4.350 0.000 0.000 0.252 296 T C 1.249 175.961 174.700 0.020 0.000 1.053 296 T CA 0.815 62.917 62.100 0.004 0.000 0.964 296 T CB 0.623 69.488 68.868 -0.006 0.000 1.005 296 T HN 1.300 nan 8.240 nan 0.000 0.532 297 G N 1.579 110.403 108.800 0.040 0.000 2.460 297 G HA2 -0.059 3.901 3.960 0.000 0.000 0.207 297 G HA3 -0.059 3.901 3.960 0.000 0.000 0.207 297 G C -0.939 173.996 174.900 0.058 0.000 1.170 297 G CA -0.507 44.632 45.100 0.064 0.000 1.151 297 G HN 0.684 nan 8.290 nan 0.000 0.575 298 L N 1.215 122.476 121.223 0.064 0.000 2.361 298 L HA 0.524 4.864 4.340 0.000 0.000 0.278 298 L C 1.586 178.472 176.870 0.026 0.000 1.113 298 L CA -0.374 54.495 54.840 0.049 0.000 0.849 298 L CB 0.687 42.779 42.059 0.054 0.000 1.155 298 L HN 0.560 nan 8.230 nan 0.000 0.452 299 K N 3.379 123.791 120.400 0.021 0.000 2.067 299 K HA 0.049 4.369 4.320 0.000 0.000 0.203 299 K C -0.135 176.465 176.600 0.000 0.000 1.048 299 K CA 0.958 57.251 56.287 0.010 0.000 0.954 299 K CB -0.018 32.489 32.500 0.012 0.000 0.737 299 K HN 0.833 nan 8.250 nan 0.000 0.444 300 Q N -0.586 119.214 119.800 0.001 0.000 2.479 300 Q HA 0.400 4.741 4.340 0.000 0.000 0.276 300 Q C -1.072 174.923 176.000 -0.009 0.000 0.989 300 Q CA -0.535 55.263 55.803 -0.009 0.000 0.864 300 Q CB 1.016 29.745 28.738 -0.014 0.000 1.444 300 Q HN -0.076 nan 8.270 nan 0.000 0.388 301 I N 2.177 122.736 120.570 -0.019 0.000 2.519 301 I HA 0.290 4.460 4.170 0.000 0.000 0.287 301 I C -0.214 175.882 176.117 -0.035 0.000 1.047 301 I CA -0.536 60.754 61.300 -0.018 0.000 1.381 301 I CB 0.733 38.722 38.000 -0.019 0.000 1.417 301 I HN 0.504 nan 8.210 nan 0.000 0.540 302 I N 5.573 126.120 120.570 -0.039 0.000 2.382 302 I HA 0.183 4.354 4.170 0.000 0.000 0.286 302 I C 0.141 176.201 176.117 -0.095 0.000 1.002 302 I CA -0.490 60.770 61.300 -0.068 0.000 1.135 302 I CB 1.434 39.399 38.000 -0.058 0.000 1.288 302 I HN 0.591 nan 8.210 nan 0.000 0.448 303 E N 5.540 125.631 120.200 -0.183 0.000 2.104 303 E HA 0.084 4.434 4.350 0.000 0.000 0.278 303 E C -0.124 176.344 176.600 -0.219 0.000 1.127 303 E CA -0.179 55.992 56.400 -0.381 0.000 0.897 303 E CB 0.754 30.105 29.700 -0.581 0.000 1.043 303 E HN 0.545 nan 8.360 nan 0.000 0.410 304 S N 5.713 121.390 115.700 -0.039 0.000 2.544 304 S HA 0.070 4.540 4.470 0.000 0.000 0.290 304 S C -1.931 172.689 174.600 0.033 0.000 1.276 304 S CA -1.257 56.947 58.200 0.006 0.000 1.075 304 S CB 0.532 63.749 63.200 0.030 0.000 0.849 304 S HN 0.468 nan 8.310 nan 0.000 0.494 305 P HA 0.125 nan 4.420 nan 0.000 0.241 305 P C -0.384 176.955 177.300 0.064 0.000 1.760 305 P CA -0.113 62.994 63.100 0.011 0.000 1.081 305 P CB -0.362 31.336 31.700 -0.002 0.000 1.975 306 L N 1.143 122.436 121.223 0.116 0.000 2.514 306 L HA 0.026 4.366 4.340 0.000 0.000 0.280 306 L C 1.609 178.538 176.870 0.098 0.000 1.223 306 L CA -0.045 54.883 54.840 0.147 0.000 0.864 306 L CB -0.035 42.158 42.059 0.223 0.000 1.118 306 L HN 0.300 nan 8.230 nan 0.000 0.494 307 S N 1.977 117.731 115.700 0.090 0.000 2.572 307 S HA 0.110 4.580 4.470 0.000 0.000 0.267 307 S C 1.194 175.814 174.600 0.033 0.000 1.361 307 S CA -0.154 58.078 58.200 0.055 0.000 1.009 307 S CB 1.197 64.429 63.200 0.052 0.000 0.888 307 S HN 0.709 nan 8.310 nan 0.000 0.553 308 A N 1.342 124.171 122.820 0.015 0.000 1.908 308 A HA -0.120 4.201 4.320 0.000 0.000 0.218 308 A C 1.811 179.381 177.584 -0.024 0.000 1.181 308 A CA 1.875 53.913 52.037 0.001 0.000 0.627 308 A CB -1.167 17.831 19.000 -0.002 0.000 0.818 308 A HN 0.890 nan 8.150 nan 0.000 0.445 309 D N -0.280 120.098 120.400 -0.036 0.000 2.097 309 D HA -0.131 4.509 4.640 0.000 0.000 0.195 309 D C 1.945 178.144 176.300 -0.168 0.000 0.989 309 D CA 1.564 55.516 54.000 -0.081 0.000 0.827 309 D CB -0.451 40.311 40.800 -0.064 0.000 0.966 309 D HN 0.656 nan 8.370 nan 0.000 0.456 310 E N -0.181 119.929 120.200 -0.150 0.000 2.110 310 E HA -0.141 4.210 4.350 0.000 0.000 0.193 310 E C 2.028 178.524 176.600 -0.173 0.000 0.988 310 E CA 0.248 56.478 56.400 -0.285 0.000 0.804 310 E CB -0.052 29.675 29.700 0.045 0.000 0.745 310 E HN 0.099 nan 8.360 nan 0.000 0.458 311 L N 1.522 122.736 121.223 -0.015 0.000 2.141 311 L HA -0.150 4.190 4.340 0.000 0.000 0.209 311 L C 2.115 178.979 176.870 -0.010 0.000 1.094 311 L CA 1.684 56.554 54.840 0.051 0.000 0.763 311 L CB -0.175 41.930 42.059 0.077 0.000 0.908 311 L HN -0.090 nan 8.230 nan 0.000 0.437 312 K N -0.130 120.230 120.400 -0.067 0.000 2.026 312 K HA -0.209 4.111 4.320 0.000 0.000 0.208 312 K C 2.085 178.619 176.600 -0.109 0.000 1.048 312 K CA 1.677 57.922 56.287 -0.072 0.000 0.929 312 K CB -0.023 32.430 32.500 -0.078 0.000 0.713 312 K HN 0.372 nan 8.250 nan 0.000 0.439 313 K N 0.352 120.607 120.400 -0.241 0.000 2.063 313 K HA -0.206 4.114 4.320 0.000 0.000 0.208 313 K C 2.183 178.737 176.600 -0.076 0.000 1.048 313 K CA 1.904 58.014 56.287 -0.294 0.000 0.928 313 K CB -0.253 31.780 32.500 -0.777 0.000 0.713 313 K HN 0.143 nan 8.250 nan 0.000 0.442 314 M N 1.635 121.251 119.600 0.028 0.000 2.086 314 M HA -0.221 4.259 4.480 0.000 0.000 0.261 314 M C 1.911 178.247 176.300 0.059 0.000 1.067 314 M CA 1.778 57.193 55.300 0.192 0.000 1.116 314 M CB -0.058 32.655 32.600 0.190 0.000 1.348 314 M HN 0.054 nan 8.290 nan 0.000 0.407 315 Q N -0.206 119.611 119.800 0.029 0.000 2.172 315 Q HA -0.146 4.195 4.340 0.000 0.000 0.200 315 Q C 1.661 177.663 176.000 0.003 0.000 0.964 315 Q CA 1.426 57.239 55.803 0.016 0.000 0.855 315 Q CB -0.167 28.581 28.738 0.017 0.000 0.918 315 Q HN 0.566 nan 8.270 nan 0.000 0.444 316 D N 0.050 120.447 120.400 -0.005 0.000 2.084 316 D HA -0.138 4.502 4.640 0.000 0.000 0.194 316 D C 1.942 178.244 176.300 0.003 0.000 0.990 316 D CA 1.147 55.143 54.000 -0.008 0.000 0.826 316 D CB -0.432 40.355 40.800 -0.020 0.000 0.971 316 D HN 0.015 nan 8.370 nan 0.000 0.453 317 S N 0.034 115.747 115.700 0.022 0.000 2.365 317 S HA -0.240 4.230 4.470 0.000 0.000 0.225 317 S C 2.033 176.639 174.600 0.010 0.000 1.039 317 S CA 1.890 60.109 58.200 0.033 0.000 1.033 317 S CB -0.314 62.936 63.200 0.082 0.000 0.887 317 S HN 0.293 nan 8.310 nan 0.000 0.447 318 A N 1.129 123.950 122.820 0.002 0.000 1.933 318 A HA 0.146 4.466 4.320 0.000 0.000 0.218 318 A C 2.430 180.000 177.584 -0.024 0.000 1.175 318 A CA 1.932 53.957 52.037 -0.019 0.000 0.628 318 A CB -1.294 17.689 19.000 -0.027 0.000 0.814 318 A HN 0.747 nan 8.150 nan 0.000 0.444 319 A N -0.824 121.986 122.820 -0.016 0.000 1.902 319 A HA -0.103 4.218 4.320 0.000 0.000 0.217 319 A C 2.287 179.859 177.584 -0.021 0.000 1.181 319 A CA 2.309 54.335 52.037 -0.019 0.000 0.623 319 A CB -1.272 17.720 19.000 -0.013 0.000 0.818 319 A HN 0.448 nan 8.150 nan 0.000 0.443 320 T N 0.305 114.849 114.554 -0.017 0.000 2.788 320 T HA -0.080 4.270 4.350 0.000 0.000 0.268 320 T C 1.797 176.481 174.700 -0.026 0.000 1.044 320 T CA 1.104 63.193 62.100 -0.018 0.000 1.139 320 T CB -0.366 68.496 68.868 -0.012 0.000 0.867 320 T HN 0.352 nan 8.240 nan 0.000 0.454 321 L N 0.673 121.879 121.223 -0.029 0.000 2.043 321 L HA -0.210 4.130 4.340 0.000 0.000 0.212 321 L C 2.688 179.516 176.870 -0.071 0.000 1.075 321 L CA 1.695 56.510 54.840 -0.042 0.000 0.752 321 L CB -0.326 41.708 42.059 -0.041 0.000 0.891 321 L HN 0.257 nan 8.230 nan 0.000 0.432 322 K N -0.140 120.217 120.400 -0.073 0.000 2.103 322 K HA -0.229 4.092 4.320 0.000 0.000 0.204 322 K C 2.216 178.769 176.600 -0.079 0.000 1.052 322 K CA 1.194 57.423 56.287 -0.096 0.000 0.945 322 K CB 0.068 32.522 32.500 -0.076 0.000 0.722 322 K HN 0.177 nan 8.250 nan 0.000 0.443 323 K N 0.477 120.847 120.400 -0.051 0.000 2.001 323 K HA -0.102 4.219 4.320 0.000 0.000 0.208 323 K C 1.866 178.443 176.600 -0.038 0.000 1.048 323 K CA 1.390 57.655 56.287 -0.037 0.000 0.932 323 K CB 0.025 32.510 32.500 -0.024 0.000 0.715 323 K HN -0.027 nan 8.250 nan 0.000 0.437 324 V N 2.606 122.497 119.914 -0.037 0.000 2.343 324 V HA -0.268 3.852 4.120 0.000 0.000 0.247 324 V C 2.433 178.502 176.094 -0.040 0.000 1.051 324 V CA 1.589 63.870 62.300 -0.030 0.000 1.036 324 V CB -0.533 31.276 31.823 -0.024 0.000 0.654 324 V HN 0.430 nan 8.190 nan 0.000 0.451 325 L N 0.432 121.611 121.223 -0.072 0.000 1.990 325 L HA -0.240 4.100 4.340 0.000 0.000 0.213 325 L C 2.443 179.261 176.870 -0.086 0.000 1.072 325 L CA 2.252 57.028 54.840 -0.108 0.000 0.755 325 L CB -0.614 41.314 42.059 -0.218 0.000 0.889 325 L HN 0.453 nan 8.230 nan 0.000 0.432 326 N N -0.019 118.629 118.700 -0.086 0.000 2.270 326 N HA -0.160 4.580 4.740 0.000 0.000 0.181 326 N C 1.358 176.861 175.510 -0.013 0.000 1.016 326 N CA 1.257 54.279 53.050 -0.047 0.000 0.870 326 N CB -0.210 38.249 38.487 -0.046 0.000 0.979 326 N HN 0.416 nan 8.380 nan 0.000 0.431 327 D N 0.611 121.002 120.400 -0.014 0.000 2.104 327 D HA -0.114 4.526 4.640 0.000 0.000 0.194 327 D C 1.933 178.238 176.300 0.010 0.000 0.994 327 D CA 1.208 55.207 54.000 -0.001 0.000 0.830 327 D CB -0.621 40.176 40.800 -0.004 0.000 0.959 327 D HN 0.303 nan 8.370 nan 0.000 0.452 328 G N 0.407 109.213 108.800 0.009 0.000 2.408 328 G HA2 -0.179 3.782 3.960 0.000 0.000 0.217 328 G HA3 -0.179 3.782 3.960 0.000 0.000 0.217 328 G C 1.558 176.493 174.900 0.058 0.000 1.150 328 G CA 0.218 45.336 45.100 0.029 0.000 0.776 328 G HN 0.139 nan 8.290 nan 0.000 0.542 329 L N 1.195 122.454 121.223 0.060 0.000 2.072 329 L HA 0.195 4.535 4.340 0.000 0.000 0.205 329 L C 3.191 180.112 176.870 0.084 0.000 1.079 329 L CA 1.473 56.378 54.840 0.108 0.000 0.752 329 L CB -1.160 40.966 42.059 0.111 0.000 0.906 329 L HN 0.291 nan 8.230 nan 0.000 0.436 330 A N -1.317 121.534 122.820 0.051 0.000 1.930 330 A HA -0.153 4.167 4.320 0.000 0.000 0.217 330 A C 2.257 179.859 177.584 0.030 0.000 1.175 330 A CA 1.127 53.187 52.037 0.039 0.000 0.627 330 A CB -0.345 18.671 19.000 0.026 0.000 0.815 330 A HN 0.329 nan 8.150 nan 0.000 0.443 331 E N 0.009 120.227 120.200 0.029 0.000 2.058 331 E HA -0.173 4.178 4.350 0.000 0.000 0.194 331 E C 1.972 178.584 176.600 0.020 0.000 0.997 331 E CA 0.701 57.114 56.400 0.021 0.000 0.801 331 E CB -0.417 29.295 29.700 0.021 0.000 0.746 331 E HN 0.442 nan 8.360 nan 0.000 0.450 332 L N 1.402 122.646 121.223 0.035 0.000 2.064 332 L HA -0.221 4.119 4.340 0.000 0.000 0.216 332 L C 0.927 177.794 176.870 -0.005 0.000 1.077 332 L CA 2.068 56.922 54.840 0.025 0.000 0.766 332 L CB -0.863 41.240 42.059 0.074 0.000 0.890 332 L HN 0.172 nan 8.230 nan 0.000 0.435 333 E N 0.466 120.669 120.200 0.005 0.000 2.364 333 E HA 0.249 4.599 4.350 0.000 0.000 0.270 333 E C -0.140 176.456 176.600 -0.006 0.000 1.398 333 E CA -0.422 55.972 56.400 -0.009 0.000 1.721 333 E CB -0.454 29.245 29.700 -0.001 0.000 1.525 333 E HN 0.734 nan 8.360 nan 0.000 0.446 334 N N 0.000 118.695 118.700 -0.008 0.000 1.763 334 N HA 0.000 4.740 4.740 0.000 0.000 0.220 334 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 334 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 334 N HN 0.000 nan 8.380 nan 0.000 0.667