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 2xls_1_C DATA FIRST_RESID 6 DATA SEQUENCE MATRIAILGA GPSGMAQLRA FQSAQEKGAE IPELVCFEKQ ADWGGQWNYT DATA SEQUENCE WRTGLDENGE PVHSSMYRYL WSKGPKECLE FADYTFDEHF GKPIASYPPR DATA SEQUENCE EVLWDYIKGR VEKAGVRKYI RFNTAVRHVE FNEDSQTFTV TVQDHTTDTI DATA SEQUENCE YSAAFDYVVC CTGHFSTPYV PEFEGFEKFG GRILHAHDFR DALEFKDKTV DATA SEQUENCE LLVGSSYSAE DIGSQCYKYG AKKLISCYRT APMGYKWPEN WDERPNLVRV DATA SEQUENCE DTENAYFADG SSEKVDAIIL CTGYIHHFPF LNDDLRLVTN NRLWPLNLYK DATA SEQUENCE GVVWEDNPKF FYIGMQDQWY SFNMFDAQAW YARDVIMGRL PLPSKEEMKA DATA SEQUENCE DSMAWREKEL TLVTAEEMYT YQGDYIQNLI DMTDYPSFDI PATNKTFLEW DATA SEQUENCE KHHKKENIMT FRDHSYRSLM TGTMAPKHHT PWIDALDDSL EAYLSDK 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.301 176.300 0.001 0.000 1.140 6 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 6 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 7 A N 0.509 123.339 122.820 0.017 0.000 1.929 7 A HA 0.137 4.457 4.320 -0.001 0.000 0.216 7 A C 0.795 178.394 177.584 0.024 0.000 1.176 7 A CA 1.768 53.816 52.037 0.018 0.000 0.628 7 A CB -0.781 18.233 19.000 0.024 0.000 0.816 7 A HN 0.853 nan 8.150 nan 0.000 0.444 8 T N -2.116 112.470 114.554 0.054 0.000 2.816 8 T HA 0.537 4.886 4.350 -0.001 0.000 0.282 8 T C -0.075 174.663 174.700 0.064 0.000 0.993 8 T CA -0.624 61.532 62.100 0.094 0.000 0.994 8 T CB 1.238 70.234 68.868 0.214 0.000 1.025 8 T HN 0.327 nan 8.240 nan 0.000 0.529 9 R N 0.707 121.273 120.500 0.111 0.000 2.513 9 R HA 0.531 4.871 4.340 -0.001 0.000 0.301 9 R C -1.214 175.257 176.300 0.284 0.000 0.968 9 R CA -0.834 55.337 56.100 0.119 0.000 0.872 9 R CB 0.866 31.186 30.300 0.033 0.000 1.177 9 R HN 0.532 nan 8.270 nan 0.000 0.444 10 I N 2.632 123.294 120.570 0.155 0.000 2.441 10 I HA 0.494 4.664 4.170 -0.001 0.000 0.295 10 I C 0.073 176.129 176.117 -0.101 0.000 0.994 10 I CA -1.117 60.212 61.300 0.048 0.000 1.144 10 I CB 1.495 39.350 38.000 -0.241 0.000 1.314 10 I HN 0.654 nan 8.210 nan 0.000 0.445 11 A N 7.185 129.767 122.820 -0.397 0.000 2.318 11 A HA 0.838 5.158 4.320 -0.001 0.000 0.324 11 A C -0.532 176.784 177.584 -0.446 0.000 1.170 11 A CA -0.458 51.141 52.037 -0.729 0.000 0.810 11 A CB 0.704 18.891 19.000 -1.356 0.000 1.198 11 A HN 0.628 nan 8.150 nan 0.000 0.484 12 I N 3.031 123.381 120.570 -0.368 0.000 2.362 12 I HA 0.265 4.435 4.170 -0.001 0.000 0.289 12 I C -0.786 175.204 176.117 -0.213 0.000 0.994 12 I CA -0.264 60.871 61.300 -0.275 0.000 1.158 12 I CB 1.600 39.461 38.000 -0.232 0.000 1.315 12 I HN 0.499 nan 8.210 nan 0.000 0.451 13 L N 6.899 127.996 121.223 -0.209 0.000 2.264 13 L HA 0.758 5.097 4.340 -0.001 0.000 0.287 13 L C 0.439 177.233 176.870 -0.127 0.000 1.039 13 L CA -0.497 54.236 54.840 -0.179 0.000 0.829 13 L CB 0.617 42.505 42.059 -0.285 0.000 1.211 13 L HN 0.873 nan 8.230 nan 0.000 0.427 14 G N 2.502 111.238 108.800 -0.106 0.000 2.906 14 G HA2 0.155 4.115 3.960 -0.001 0.000 0.686 14 G HA3 0.155 4.115 3.960 -0.001 0.000 0.686 14 G C -0.434 174.433 174.900 -0.055 0.000 1.170 14 G CA -0.355 44.697 45.100 -0.081 0.000 0.775 14 G HN 0.822 nan 8.290 nan 0.000 0.630 15 A N 1.374 124.188 122.820 -0.010 0.000 2.911 15 A HA 0.802 5.122 4.320 -0.001 0.000 0.304 15 A C 1.263 178.954 177.584 0.177 0.000 1.144 15 A CA 1.081 53.172 52.037 0.090 0.000 0.988 15 A CB -0.186 18.887 19.000 0.121 0.000 1.141 15 A HN 2.152 nan 8.150 nan 0.000 0.552 16 G N 0.039 108.904 108.800 0.109 0.000 2.508 16 G HA2 0.419 4.379 3.960 -0.001 0.000 0.278 16 G HA3 0.419 4.379 3.960 -0.001 0.000 0.278 16 G C -1.272 173.696 174.900 0.114 0.000 1.389 16 G CA -1.030 44.168 45.100 0.163 0.000 1.050 16 G HN 0.106 nan 8.290 nan 0.000 0.522 17 P HA -0.123 nan 4.420 nan 0.000 0.216 17 P C 2.121 179.488 177.300 0.112 0.000 1.154 17 P CA 2.134 65.284 63.100 0.084 0.000 0.865 17 P CB 0.079 31.919 31.700 0.234 0.000 0.789 18 S N -0.890 114.821 115.700 0.018 0.000 2.362 18 S HA -0.023 4.446 4.470 -0.001 0.000 0.221 18 S C 2.283 176.874 174.600 -0.014 0.000 1.032 18 S CA 1.213 59.382 58.200 -0.052 0.000 0.973 18 S CB -1.633 61.391 63.200 -0.293 0.000 0.849 18 S HN 0.232 nan 8.310 nan 0.000 0.465 19 G N 2.375 111.162 108.800 -0.022 0.000 2.459 19 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.217 19 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.217 19 G C 1.432 176.320 174.900 -0.019 0.000 1.183 19 G CA 1.227 46.311 45.100 -0.028 0.000 0.776 19 G HN 0.426 nan 8.290 nan 0.000 0.552 20 M N 0.992 120.584 119.600 -0.012 0.000 2.108 20 M HA -0.036 4.443 4.480 -0.001 0.000 0.261 20 M C 2.981 179.218 176.300 -0.105 0.000 1.066 20 M CA 1.562 56.819 55.300 -0.072 0.000 1.107 20 M CB -0.292 32.188 32.600 -0.200 0.000 1.356 20 M HN 0.290 nan 8.290 nan 0.000 0.406 21 A N -0.458 122.327 122.820 -0.057 0.000 1.972 21 A HA -0.213 4.107 4.320 -0.001 0.000 0.219 21 A C 2.060 179.626 177.584 -0.029 0.000 1.169 21 A CA 1.833 53.871 52.037 0.001 0.000 0.635 21 A CB -0.602 18.484 19.000 0.143 0.000 0.810 21 A HN 0.461 nan 8.150 nan 0.000 0.446 22 Q N -0.091 119.678 119.800 -0.052 0.000 2.083 22 Q HA 0.013 4.353 4.340 -0.001 0.000 0.198 22 Q C 1.862 177.810 176.000 -0.087 0.000 0.969 22 Q CA 1.413 57.155 55.803 -0.101 0.000 0.838 22 Q CB -0.463 28.233 28.738 -0.071 0.000 0.900 22 Q HN 0.649 nan 8.270 nan 0.000 0.436 23 L N -0.020 121.167 121.223 -0.060 0.000 1.989 23 L HA -0.200 4.140 4.340 -0.001 0.000 0.211 23 L C 2.551 179.370 176.870 -0.085 0.000 1.071 23 L CA 1.590 56.402 54.840 -0.047 0.000 0.749 23 L CB -0.500 41.565 42.059 0.009 0.000 0.890 23 L HN 0.195 nan 8.230 nan 0.000 0.431 24 R N 0.768 121.188 120.500 -0.132 0.000 2.103 24 R HA -0.190 4.150 4.340 -0.001 0.000 0.242 24 R C 2.150 178.217 176.300 -0.389 0.000 1.142 24 R CA 1.851 57.843 56.100 -0.179 0.000 0.960 24 R CB -0.770 29.439 30.300 -0.152 0.000 0.858 24 R HN 0.354 nan 8.270 nan 0.000 0.439 25 A N -0.654 121.743 122.820 -0.705 0.000 1.908 25 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 25 A C 2.110 179.128 177.584 -0.944 0.000 1.181 25 A CA 1.570 52.734 52.037 -1.456 0.000 0.627 25 A CB -0.757 17.335 19.000 -1.512 0.000 0.818 25 A HN 0.395 nan 8.150 nan 0.000 0.445 26 F N -0.413 119.224 119.950 -0.522 0.000 2.163 26 F HA -0.114 4.413 4.527 -0.001 0.000 0.297 26 F C 2.657 178.286 175.800 -0.285 0.000 1.094 26 F CA 1.579 59.344 58.000 -0.391 0.000 1.290 26 F CB -0.286 38.490 39.000 -0.373 0.000 1.017 26 F HN 0.249 nan 8.300 nan 0.000 0.483 27 Q N 0.354 120.118 119.800 -0.061 0.000 2.084 27 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 27 Q C 2.241 178.209 176.000 -0.052 0.000 0.978 27 Q CA 1.825 57.616 55.803 -0.020 0.000 0.844 27 Q CB -0.371 28.374 28.738 0.012 0.000 0.898 27 Q HN 0.302 nan 8.270 nan 0.000 0.426 28 S N 0.413 116.041 115.700 -0.119 0.000 2.370 28 S HA -0.145 4.325 4.470 -0.001 0.000 0.226 28 S C 1.889 176.451 174.600 -0.063 0.000 1.033 28 S CA 1.232 59.394 58.200 -0.064 0.000 1.011 28 S CB -0.269 62.910 63.200 -0.034 0.000 0.852 28 S HN 0.578 nan 8.310 nan 0.000 0.457 29 A N 0.942 123.678 122.820 -0.140 0.000 1.929 29 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 29 A C 2.066 179.626 177.584 -0.040 0.000 1.176 29 A CA 1.499 53.473 52.037 -0.106 0.000 0.628 29 A CB -0.559 18.335 19.000 -0.177 0.000 0.816 29 A HN 0.617 nan 8.150 nan 0.000 0.444 30 Q N -0.430 119.355 119.800 -0.026 0.000 2.137 30 Q HA -0.187 4.152 4.340 -0.001 0.000 0.198 30 Q C 1.818 177.821 176.000 0.004 0.000 0.960 30 Q CA 1.645 57.447 55.803 -0.001 0.000 0.847 30 Q CB -0.184 28.562 28.738 0.014 0.000 0.915 30 Q HN 0.555 nan 8.270 nan 0.000 0.448 31 E N 1.079 121.281 120.200 0.004 0.000 2.267 31 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 31 E C 0.840 177.447 176.600 0.012 0.000 0.998 31 E CA 1.275 57.681 56.400 0.010 0.000 0.830 31 E CB 0.117 29.824 29.700 0.012 0.000 0.751 31 E HN 0.333 nan 8.360 nan 0.000 0.491 32 K N -1.328 119.079 120.400 0.011 0.000 2.410 32 K HA 0.239 4.559 4.320 -0.001 0.000 0.200 32 K C 0.692 177.299 176.600 0.011 0.000 1.023 32 K CA 0.459 56.755 56.287 0.015 0.000 1.149 32 K CB 0.707 33.220 32.500 0.022 0.000 0.859 32 K HN 0.240 nan 8.250 nan 0.000 0.514 33 G N 1.005 109.810 108.800 0.008 0.000 2.179 33 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.220 33 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.220 33 G C 0.223 175.126 174.900 0.005 0.000 0.990 33 G CA -0.081 45.023 45.100 0.007 0.000 0.646 33 G HN 0.441 nan 8.290 nan 0.000 0.517 34 A N -0.163 122.658 122.820 0.002 0.000 2.313 34 A HA 0.689 5.009 4.320 -0.001 0.000 0.261 34 A C 0.346 177.932 177.584 0.003 0.000 1.090 34 A CA 0.107 52.144 52.037 0.000 0.000 0.807 34 A CB 0.501 19.497 19.000 -0.008 0.000 1.055 34 A HN 0.402 nan 8.150 nan 0.000 0.492 35 E N -0.050 120.153 120.200 0.004 0.000 2.227 35 E HA 0.497 4.847 4.350 -0.001 0.000 0.282 35 E C -0.613 175.989 176.600 0.004 0.000 1.015 35 E CA -0.228 56.173 56.400 0.003 0.000 0.823 35 E CB 0.836 30.538 29.700 0.002 0.000 1.081 35 E HN 0.564 nan 8.360 nan 0.000 0.396 36 I N 0.369 120.935 120.570 -0.008 0.000 2.910 36 I HA 0.653 4.823 4.170 -0.001 0.000 0.310 36 I C -2.556 173.503 176.117 -0.097 0.000 1.043 36 I CA -2.954 58.334 61.300 -0.020 0.000 1.053 36 I CB 1.489 39.491 38.000 0.003 0.000 1.242 36 I HN 0.253 nan 8.210 nan 0.000 0.452 37 P HA 0.153 nan 4.420 nan 0.000 0.273 37 P C -0.952 176.197 177.300 -0.252 0.000 1.250 37 P CA -0.275 62.702 63.100 -0.205 0.000 0.793 37 P CB 0.400 31.936 31.700 -0.274 0.000 1.011 38 E N 0.320 120.426 120.200 -0.155 0.000 2.373 38 E HA 0.188 4.538 4.350 -0.001 0.000 0.267 38 E C -0.524 175.941 176.600 -0.225 0.000 1.032 38 E CA -0.077 56.240 56.400 -0.139 0.000 0.889 38 E CB 0.232 29.900 29.700 -0.055 0.000 0.984 38 E HN 0.294 nan 8.360 nan 0.000 0.425 39 L N 2.706 123.752 121.223 -0.296 0.000 2.346 39 L HA 0.515 4.855 4.340 -0.001 0.000 0.276 39 L C -0.724 176.044 176.870 -0.169 0.000 1.006 39 L CA -1.017 53.587 54.840 -0.393 0.000 0.817 39 L CB 1.682 43.238 42.059 -0.838 0.000 1.272 39 L HN 0.204 nan 8.230 nan 0.000 0.421 40 V N 1.576 121.386 119.914 -0.173 0.000 2.483 40 V HA 0.318 4.438 4.120 -0.001 0.000 0.297 40 V C -0.551 175.219 176.094 -0.540 0.000 1.027 40 V CA -0.611 61.515 62.300 -0.289 0.000 0.855 40 V CB 2.007 33.726 31.823 -0.173 0.000 0.995 40 V HN 0.929 nan 8.190 nan 0.000 0.424 41 C N 6.397 125.381 119.300 -0.527 0.000 2.329 41 C HA 0.808 5.268 4.460 -0.001 0.000 0.329 41 C C -0.641 173.955 174.990 -0.657 0.000 1.275 41 C CA -0.539 58.180 59.018 -0.498 0.000 1.726 41 C CB -0.126 27.442 27.740 -0.287 0.000 2.291 41 C HN 0.687 nan 8.230 nan 0.000 0.514 42 F N 3.761 123.559 119.950 -0.253 0.000 2.458 42 F HA 0.604 5.131 4.527 -0.001 0.000 0.336 42 F C 0.175 175.819 175.800 -0.260 0.000 1.114 42 F CA -0.246 57.606 58.000 -0.247 0.000 0.987 42 F CB 1.539 40.387 39.000 -0.252 0.000 1.130 42 F HN 0.613 nan 8.300 nan 0.000 0.458 43 E N 2.044 122.195 120.200 -0.082 0.000 2.275 43 E HA 0.321 4.671 4.350 -0.001 0.000 0.270 43 E C -0.164 176.446 176.600 0.017 0.000 0.882 43 E CA -0.776 55.568 56.400 -0.094 0.000 0.758 43 E CB 1.455 31.015 29.700 -0.234 0.000 1.195 43 E HN 0.589 nan 8.360 nan 0.000 0.419 44 K N 2.606 123.026 120.400 0.033 0.000 2.305 44 K HA 0.144 4.464 4.320 -0.001 0.000 0.199 44 K C 0.329 177.004 176.600 0.126 0.000 1.047 44 K CA 0.286 56.627 56.287 0.089 0.000 0.976 44 K CB 0.251 32.795 32.500 0.075 0.000 0.765 44 K HN 0.435 nan 8.250 nan 0.000 0.474 45 Q N 0.224 120.104 119.800 0.134 0.000 2.318 45 Q HA 0.306 4.646 4.340 -0.001 0.000 0.222 45 Q C 0.717 176.869 176.000 0.255 0.000 1.003 45 Q CA -0.098 55.799 55.803 0.157 0.000 0.936 45 Q CB 1.200 30.026 28.738 0.147 0.000 1.204 45 Q HN 0.302 nan 8.270 nan 0.000 0.524 46 A N 0.665 123.581 122.820 0.161 0.000 2.206 46 A HA -0.032 4.288 4.320 -0.001 0.000 0.211 46 A C 0.070 177.585 177.584 -0.116 0.000 1.158 46 A CA 0.902 52.989 52.037 0.084 0.000 0.761 46 A CB 0.152 19.167 19.000 0.025 0.000 0.801 46 A HN 0.659 nan 8.150 nan 0.000 0.473 47 D N -2.501 117.945 120.400 0.077 0.000 2.583 47 D HA 0.464 5.104 4.640 -0.001 0.000 0.248 47 D C -0.835 175.787 176.300 0.537 0.000 1.209 47 D CA -0.594 53.392 54.000 -0.023 0.000 0.848 47 D CB 0.781 41.670 40.800 0.148 0.000 1.431 47 D HN 0.157 nan 8.370 nan 0.000 0.436 48 W N 0.984 122.566 121.300 0.470 0.000 2.166 48 W HA 0.647 5.307 4.660 -0.001 0.000 0.364 48 W C 0.843 177.668 176.519 0.510 0.000 1.344 48 W CA -0.539 57.094 57.345 0.481 0.000 1.471 48 W CB -0.839 28.864 29.460 0.406 0.000 1.220 48 W HN 0.719 nan 8.180 nan 0.000 0.666 49 G N -1.414 107.754 108.800 0.613 0.000 2.284 49 G HA2 0.265 4.224 3.960 -0.001 0.000 0.201 49 G HA3 0.265 4.224 3.960 -0.001 0.000 0.201 49 G C 1.049 176.226 174.900 0.462 0.000 0.998 49 G CA 0.779 46.217 45.100 0.563 0.000 0.651 49 G HN 2.087 nan 8.290 nan 0.000 0.489 50 G N 0.211 109.215 108.800 0.339 0.000 2.543 50 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.286 50 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.286 50 G C 1.053 176.117 174.900 0.273 0.000 1.153 50 G CA 1.268 46.529 45.100 0.268 0.000 0.968 50 G HN 0.995 nan 8.290 nan 0.000 0.544 51 Q N -0.124 119.830 119.800 0.257 0.000 2.135 51 Q HA -0.114 4.226 4.340 -0.001 0.000 0.204 51 Q C 2.504 178.393 176.000 -0.186 0.000 0.981 51 Q CA 2.567 58.355 55.803 -0.024 0.000 0.856 51 Q CB -0.224 28.368 28.738 -0.243 0.000 0.902 51 Q HN 0.745 nan 8.270 nan 0.000 0.425 52 W N 1.081 122.404 121.300 0.039 0.000 2.699 52 W HA -0.021 4.638 4.660 -0.001 0.000 0.249 52 W C 0.801 176.975 176.519 -0.575 0.000 1.280 52 W CA -0.226 57.056 57.345 -0.105 0.000 1.345 52 W CB -0.258 29.259 29.460 0.095 0.000 1.128 52 W HN 0.026 nan 8.180 nan 0.000 0.642 53 N N 1.237 119.738 118.700 -0.332 0.000 2.415 53 N HA -0.060 4.679 4.740 -0.001 0.000 0.250 53 N C -0.793 174.522 175.510 -0.326 0.000 1.127 53 N CA -0.588 52.097 53.050 -0.609 0.000 0.945 53 N CB -0.315 38.073 38.487 -0.165 0.000 1.196 53 N HN 0.090 nan 8.380 nan 0.000 0.499 54 Y N 2.889 122.924 120.300 -0.440 0.000 2.497 54 Y HA 0.261 4.811 4.550 -0.000 0.000 0.334 54 Y C 0.353 176.163 175.900 -0.150 0.000 1.199 54 Y CA 0.436 58.398 58.100 -0.229 0.000 1.425 54 Y CB 0.650 39.012 38.460 -0.164 0.000 1.291 54 Y HN 0.378 nan 8.280 nan 0.000 0.562 55 T N 6.939 120.913 114.554 -0.967 0.000 2.900 55 T HA 0.188 4.538 4.350 -0.001 0.000 0.295 55 T C 0.402 174.507 174.700 -0.993 0.000 1.044 55 T CA -0.549 61.084 62.100 -0.778 0.000 0.995 55 T CB 0.345 68.889 68.868 -0.539 0.000 1.072 55 T HN 0.869 nan 8.240 nan 0.000 0.473 56 W N 4.074 125.081 121.300 -0.487 0.000 2.678 56 W HA 0.180 4.840 4.660 -0.000 0.000 0.256 56 W C 0.368 176.759 176.519 -0.214 0.000 1.280 56 W CA -0.532 56.645 57.345 -0.279 0.000 1.345 56 W CB -0.547 28.873 29.460 -0.067 0.000 1.118 56 W HN 0.437 nan 8.180 nan 0.000 0.629 57 R N 1.315 121.212 120.500 -1.005 0.000 2.738 57 R HA 0.332 4.672 4.340 -0.001 0.000 0.268 57 R C -0.434 175.616 176.300 -0.416 0.000 1.062 57 R CA 0.561 56.110 56.100 -0.919 0.000 1.158 57 R CB 0.662 30.331 30.300 -1.051 0.000 1.046 57 R HN -0.253 nan 8.270 nan 0.000 0.493 58 T N -0.201 114.194 114.554 -0.266 0.000 3.032 58 T HA 0.482 4.832 4.350 -0.001 0.000 0.312 58 T C 0.191 174.856 174.700 -0.059 0.000 1.078 58 T CA 0.456 62.482 62.100 -0.124 0.000 1.028 58 T CB 1.672 70.519 68.868 -0.036 0.000 1.091 58 T HN 0.868 nan 8.240 nan 0.000 0.457 59 G N 3.412 112.217 108.800 0.009 0.000 3.226 59 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.270 59 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.270 59 G C -1.292 173.624 174.900 0.026 0.000 1.592 59 G CA -0.288 44.837 45.100 0.041 0.000 1.055 59 G HN 0.739 nan 8.290 nan 0.000 0.582 60 L N 3.108 124.324 121.223 -0.012 0.000 2.322 60 L HA 0.573 4.913 4.340 -0.001 0.000 0.281 60 L C 0.612 177.436 176.870 -0.077 0.000 1.014 60 L CA -0.441 54.385 54.840 -0.024 0.000 0.815 60 L CB 1.216 43.267 42.059 -0.013 0.000 1.247 60 L HN 0.881 nan 8.230 nan 0.000 0.421 61 D N 2.286 122.632 120.400 -0.090 0.000 2.274 61 D HA -0.036 4.604 4.640 -0.001 0.000 0.256 61 D C 0.916 177.135 176.300 -0.136 0.000 1.274 61 D CA 0.073 53.983 54.000 -0.149 0.000 0.998 61 D CB 0.371 41.094 40.800 -0.127 0.000 1.139 61 D HN 0.629 nan 8.370 nan 0.000 0.540 62 E N -0.261 119.854 120.200 -0.142 0.000 2.285 62 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 62 E C 0.638 177.163 176.600 -0.125 0.000 0.997 62 E CA 0.716 57.055 56.400 -0.102 0.000 0.845 62 E CB -0.706 28.957 29.700 -0.061 0.000 0.782 62 E HN 0.579 nan 8.360 nan 0.000 0.491 63 N N 0.249 118.819 118.700 -0.217 0.000 2.398 63 N HA 0.126 4.866 4.740 -0.001 0.000 0.188 63 N C 0.886 176.228 175.510 -0.280 0.000 1.122 63 N CA 0.477 53.294 53.050 -0.388 0.000 0.866 63 N CB 0.731 38.658 38.487 -0.933 0.000 0.970 63 N HN 0.397 nan 8.380 nan 0.000 0.462 64 G N 0.234 108.946 108.800 -0.148 0.000 2.176 64 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.232 64 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.232 64 G C -0.153 174.729 174.900 -0.031 0.000 0.986 64 G CA -0.319 44.741 45.100 -0.065 0.000 0.643 64 G HN 0.179 nan 8.290 nan 0.000 0.522 65 E N 1.181 121.356 120.200 -0.043 0.000 2.374 65 E HA 0.375 4.725 4.350 -0.001 0.000 0.260 65 E C -2.350 174.268 176.600 0.030 0.000 1.101 65 E CA -2.016 54.401 56.400 0.027 0.000 0.907 65 E CB 0.245 29.977 29.700 0.053 0.000 1.014 65 E HN 0.126 nan 8.360 nan 0.000 0.427 66 P HA -0.048 nan 4.420 nan 0.000 0.265 66 P C -0.286 177.070 177.300 0.094 0.000 1.193 66 P CA 0.144 63.291 63.100 0.077 0.000 0.765 66 P CB 0.413 32.170 31.700 0.095 0.000 0.823 67 V N 3.564 123.530 119.914 0.086 0.000 2.673 67 V HA -0.094 4.025 4.120 -0.001 0.000 0.303 67 V C 1.675 177.879 176.094 0.183 0.000 1.046 67 V CA 0.856 63.196 62.300 0.067 0.000 1.126 67 V CB 0.309 32.118 31.823 -0.022 0.000 0.934 67 V HN 0.711 nan 8.190 nan 0.000 0.487 68 H N 2.720 121.819 119.070 0.049 0.000 2.406 68 H HA 0.148 4.704 4.556 -0.001 0.000 0.304 68 H C 1.659 177.045 175.328 0.096 0.000 1.042 68 H CA 1.162 57.267 56.048 0.095 0.000 1.360 68 H CB 0.296 30.092 29.762 0.056 0.000 1.448 68 H HN 0.643 nan 8.280 nan 0.000 0.553 69 S N -0.291 115.417 115.700 0.014 0.000 2.533 69 S HA 0.035 4.504 4.470 -0.001 0.000 0.282 69 S C 0.879 175.346 174.600 -0.222 0.000 1.304 69 S CA 0.150 58.287 58.200 -0.106 0.000 1.063 69 S CB 0.617 63.735 63.200 -0.138 0.000 0.881 69 S HN 0.473 nan 8.310 nan 0.000 0.493 70 S N 4.363 119.968 115.700 -0.158 0.000 2.556 70 S HA 0.254 4.723 4.470 -0.001 0.000 0.216 70 S C 0.560 175.156 174.600 -0.007 0.000 0.970 70 S CA -0.155 58.011 58.200 -0.056 0.000 0.912 70 S CB -0.090 63.187 63.200 0.127 0.000 0.790 70 S HN 0.698 nan 8.310 nan 0.000 0.504 71 M N 1.999 121.520 119.600 -0.132 0.000 2.241 71 M HA 0.287 4.767 4.480 -0.001 0.000 0.335 71 M C -0.422 175.885 176.300 0.011 0.000 1.122 71 M CA -0.042 55.132 55.300 -0.209 0.000 1.164 71 M CB 0.456 32.891 32.600 -0.275 0.000 1.459 71 M HN 0.301 nan 8.290 nan 0.000 0.461 72 Y N -1.395 119.036 120.300 0.219 0.000 2.633 72 Y HA 0.685 5.235 4.550 -0.001 0.000 0.339 72 Y C -0.357 175.559 175.900 0.026 0.000 1.045 72 Y CA -1.789 56.437 58.100 0.210 0.000 1.098 72 Y CB 0.493 39.067 38.460 0.190 0.000 1.296 72 Y HN 0.387 nan 8.280 nan 0.000 0.494 73 R N 0.780 121.228 120.500 -0.087 0.000 2.640 73 R HA -0.012 4.328 4.340 -0.001 0.000 0.270 73 R C -0.901 175.166 176.300 -0.388 0.000 1.024 73 R CA 0.337 56.028 56.100 -0.681 0.000 1.085 73 R CB -0.703 28.774 30.300 -1.371 0.000 0.963 73 R HN 1.049 nan 8.270 nan 0.000 0.426 74 Y N -2.894 117.508 120.300 0.171 0.000 4.936 74 Y HA -0.263 4.287 4.550 -0.000 0.000 0.266 74 Y C 0.450 176.734 175.900 0.640 0.000 0.909 74 Y CA -0.030 58.300 58.100 0.384 0.000 1.828 74 Y CB -2.342 36.242 38.460 0.206 0.000 1.283 74 Y HN 0.596 nan 8.280 nan 0.000 0.511 75 L N 0.844 122.414 121.223 0.579 0.000 2.416 75 L HA 0.358 4.697 4.340 -0.001 0.000 0.272 75 L C -0.117 177.197 176.870 0.741 0.000 1.161 75 L CA 0.042 55.193 54.840 0.518 0.000 0.845 75 L CB 0.323 42.349 42.059 -0.054 0.000 1.119 75 L HN 0.160 nan 8.230 nan 0.000 0.464 76 W N 2.532 124.039 121.300 0.344 0.000 2.929 76 W HA 0.438 5.098 4.660 -0.001 0.000 0.345 76 W C 0.088 176.799 176.519 0.320 0.000 1.151 76 W CA -1.076 56.449 57.345 0.299 0.000 1.111 76 W CB 0.958 30.605 29.460 0.312 0.000 1.449 76 W HN 0.523 nan 8.180 nan 0.000 0.572 77 S N 1.270 117.296 115.700 0.543 0.000 2.558 77 S HA -0.048 4.422 4.470 -0.001 0.000 0.287 77 S C 1.043 175.937 174.600 0.489 0.000 1.321 77 S CA 0.601 59.054 58.200 0.421 0.000 1.048 77 S CB 0.473 63.799 63.200 0.211 0.000 0.844 77 S HN 0.581 nan 8.310 nan 0.000 0.512 78 K N 2.877 123.478 120.400 0.336 0.000 2.352 78 K HA 0.354 4.673 4.320 -0.001 0.000 0.194 78 K C 0.761 177.599 176.600 0.396 0.000 1.038 78 K CA 0.187 56.733 56.287 0.431 0.000 1.023 78 K CB 0.110 32.617 32.500 0.012 0.000 0.840 78 K HN 0.542 nan 8.250 nan 0.000 0.519 79 G N 1.278 110.022 108.800 -0.095 0.000 2.730 79 G HA2 0.460 4.420 3.960 -0.001 0.000 0.289 79 G HA3 0.460 4.420 3.960 -0.001 0.000 0.289 79 G C -3.045 171.387 174.900 -0.780 0.000 1.341 79 G CA -2.112 42.514 45.100 -0.791 0.000 0.932 79 G HN -0.162 nan 8.290 nan 0.000 0.481 80 P HA 0.050 nan 4.420 nan 0.000 0.261 80 P C 0.826 177.672 177.300 -0.757 0.000 1.183 80 P CA 0.004 62.478 63.100 -1.042 0.000 0.761 80 P CB 0.817 31.797 31.700 -1.200 0.000 0.785 81 K N 3.111 123.136 120.400 -0.625 0.000 2.211 81 K HA -0.227 4.092 4.320 -0.001 0.000 0.204 81 K C 0.941 177.309 176.600 -0.386 0.000 1.047 81 K CA 1.653 57.651 56.287 -0.483 0.000 0.935 81 K CB -0.287 31.838 32.500 -0.626 0.000 0.728 81 K HN 0.144 nan 8.250 nan 0.000 0.452 82 E N 0.622 120.568 120.200 -0.422 0.000 2.265 82 E HA -0.102 4.248 4.350 -0.001 0.000 0.196 82 E C 1.593 177.999 176.600 -0.324 0.000 0.996 82 E CA 1.113 57.339 56.400 -0.289 0.000 0.832 82 E CB -0.278 29.274 29.700 -0.246 0.000 0.756 82 E HN 0.399 nan 8.360 nan 0.000 0.491 83 C N 0.045 119.031 119.300 -0.525 0.000 2.539 83 C HA 0.131 4.590 4.460 -0.001 0.000 0.268 83 C C 1.846 176.576 174.990 -0.433 0.000 1.395 83 C CA -0.011 58.622 59.018 -0.642 0.000 1.757 83 C CB -0.804 26.235 27.740 -1.168 0.000 1.851 83 C HN 0.477 nan 8.230 nan 0.000 0.545 84 L N -0.755 120.250 121.223 -0.363 0.000 2.959 84 L HA 0.420 4.760 4.340 -0.001 0.000 0.259 84 L C 0.367 177.094 176.870 -0.239 0.000 1.185 84 L CA 0.137 54.775 54.840 -0.336 0.000 0.998 84 L CB -0.530 41.162 42.059 -0.611 0.000 1.337 84 L HN 0.162 nan 8.230 nan 0.000 0.555 85 E N 1.382 121.483 120.200 -0.165 0.000 2.415 85 E HA 0.131 4.480 4.350 -0.001 0.000 0.262 85 E C -0.874 175.578 176.600 -0.247 0.000 1.038 85 E CA -0.407 55.878 56.400 -0.192 0.000 0.921 85 E CB 0.596 30.275 29.700 -0.035 0.000 0.950 85 E HN 0.265 nan 8.360 nan 0.000 0.438 86 F N 1.764 121.722 119.950 0.014 0.000 2.429 86 F HA 0.189 4.716 4.527 -0.000 0.000 0.348 86 F C 1.224 176.955 175.800 -0.116 0.000 1.109 86 F CA -0.107 57.879 58.000 -0.023 0.000 1.232 86 F CB 0.853 39.847 39.000 -0.009 0.000 1.157 86 F HN 0.589 nan 8.300 nan 0.000 0.564 87 A N 1.552 124.375 122.820 0.004 0.000 2.119 87 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 87 A C 1.539 179.021 177.584 -0.171 0.000 1.153 87 A CA 1.432 53.349 52.037 -0.200 0.000 0.692 87 A CB -0.661 18.088 19.000 -0.418 0.000 0.799 87 A HN 0.764 nan 8.150 nan 0.000 0.458 88 D N -3.683 116.664 120.400 -0.088 0.000 2.433 88 D HA 0.089 4.728 4.640 -0.001 0.000 0.211 88 D C -0.432 175.948 176.300 0.134 0.000 1.114 88 D CA -0.163 53.810 54.000 -0.044 0.000 0.837 88 D CB -0.084 40.659 40.800 -0.094 0.000 0.984 88 D HN 0.293 nan 8.370 nan 0.000 0.505 89 Y N 1.820 122.135 120.300 0.024 0.000 2.412 89 Y HA 0.235 4.785 4.550 -0.000 0.000 0.339 89 Y C -0.466 175.523 175.900 0.149 0.000 1.151 89 Y CA -0.885 57.245 58.100 0.049 0.000 1.355 89 Y CB 0.436 38.864 38.460 -0.054 0.000 1.120 89 Y HN -0.081 nan 8.280 nan 0.000 0.529 90 T N -0.590 113.885 114.554 -0.131 0.000 2.788 90 T HA 0.177 4.526 4.350 -0.001 0.000 0.287 90 T C 0.969 175.605 174.700 -0.107 0.000 1.007 90 T CA -0.211 61.845 62.100 -0.073 0.000 1.005 90 T CB 0.663 69.519 68.868 -0.020 0.000 1.012 90 T HN 0.368 nan 8.240 nan 0.000 0.530 91 F N 0.479 120.429 119.950 -0.001 0.000 2.293 91 F HA 0.030 4.557 4.527 -0.000 0.000 0.300 91 F C 2.148 178.024 175.800 0.128 0.000 1.086 91 F CA 1.011 59.017 58.000 0.009 0.000 1.375 91 F CB -0.512 38.423 39.000 -0.107 0.000 1.045 91 F HN 0.551 nan 8.300 nan 0.000 0.516 92 D N -0.115 120.412 120.400 0.211 0.000 2.097 92 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 92 D C 2.180 178.522 176.300 0.069 0.000 0.984 92 D CA 1.249 55.330 54.000 0.136 0.000 0.826 92 D CB -0.480 40.365 40.800 0.075 0.000 0.973 92 D HN 0.346 nan 8.370 nan 0.000 0.460 93 E N -0.399 119.780 120.200 -0.035 0.000 2.058 93 E HA -0.280 4.069 4.350 -0.001 0.000 0.194 93 E C 2.006 178.515 176.600 -0.151 0.000 0.997 93 E CA 1.262 57.584 56.400 -0.131 0.000 0.801 93 E CB -0.039 29.495 29.700 -0.277 0.000 0.746 93 E HN 0.345 nan 8.360 nan 0.000 0.450 94 H N -1.592 117.293 119.070 -0.308 0.000 2.395 94 H HA -0.043 4.513 4.556 -0.001 0.000 0.299 94 H C 1.147 176.334 175.328 -0.235 0.000 1.070 94 H CA 1.856 57.721 56.048 -0.305 0.000 1.356 94 H CB 0.034 29.620 29.762 -0.292 0.000 1.401 94 H HN 0.178 nan 8.280 nan 0.000 0.524 95 F N -1.160 118.806 119.950 0.025 0.000 2.720 95 F HA 0.279 4.805 4.527 -0.000 0.000 0.301 95 F C 2.079 177.869 175.800 -0.015 0.000 1.103 95 F CA 0.632 58.630 58.000 -0.004 0.000 1.291 95 F CB 0.587 39.660 39.000 0.121 0.000 1.086 95 F HN 0.363 nan 8.300 nan 0.000 0.592 96 G N 1.351 110.240 108.800 0.149 0.000 2.189 96 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.267 96 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.267 96 G C 0.220 175.174 174.900 0.089 0.000 0.975 96 G CA 0.802 45.952 45.100 0.083 0.000 0.644 96 G HN 0.548 nan 8.290 nan 0.000 0.537 97 K N -1.465 119.010 120.400 0.124 0.000 2.587 97 K HA 0.652 4.972 4.320 -0.001 0.000 0.276 97 K C -3.474 173.158 176.600 0.052 0.000 0.956 97 K CA -1.987 54.342 56.287 0.071 0.000 0.857 97 K CB 1.349 33.881 32.500 0.053 0.000 1.431 97 K HN -0.031 nan 8.250 nan 0.000 0.420 98 P HA 0.247 nan 4.420 nan 0.000 0.271 98 P C -0.789 176.459 177.300 -0.087 0.000 1.218 98 P CA -0.387 62.694 63.100 -0.031 0.000 0.780 98 P CB 0.403 32.086 31.700 -0.029 0.000 0.901 99 I N -2.005 118.470 120.570 -0.157 0.000 3.074 99 I HA 0.831 5.001 4.170 -0.001 0.000 0.310 99 I C -0.399 175.619 176.117 -0.165 0.000 1.153 99 I CA -1.715 59.466 61.300 -0.197 0.000 0.993 99 I CB 1.922 39.731 38.000 -0.317 0.000 1.237 99 I HN 0.247 nan 8.210 nan 0.000 0.443 100 A N 2.101 124.858 122.820 -0.104 0.000 2.387 100 A HA 0.318 4.637 4.320 -0.001 0.000 0.251 100 A C 0.988 178.551 177.584 -0.036 0.000 1.113 100 A CA 0.228 52.255 52.037 -0.017 0.000 0.794 100 A CB -0.001 19.034 19.000 0.058 0.000 1.069 100 A HN 0.824 nan 8.150 nan 0.000 0.506 101 S N -1.383 114.341 115.700 0.040 0.000 2.558 101 S HA 0.127 4.597 4.470 -0.001 0.000 0.217 101 S C -0.658 173.782 174.600 -0.267 0.000 0.975 101 S CA 0.728 58.865 58.200 -0.105 0.000 0.912 101 S CB -0.254 62.981 63.200 0.059 0.000 0.776 101 S HN 0.531 nan 8.310 nan 0.000 0.526 102 Y N 1.369 121.717 120.300 0.080 0.000 2.584 102 Y HA 0.381 4.931 4.550 -0.000 0.000 0.358 102 Y C -2.882 173.029 175.900 0.020 0.000 1.028 102 Y CA -2.862 55.313 58.100 0.126 0.000 1.148 102 Y CB 0.473 39.102 38.460 0.283 0.000 1.126 102 Y HN 0.042 nan 8.280 nan 0.000 0.658 103 P HA 0.152 nan 4.420 nan 0.000 0.272 103 P C -2.526 174.449 177.300 -0.542 0.000 1.223 103 P CA -1.360 61.311 63.100 -0.714 0.000 0.784 103 P CB 0.574 31.959 31.700 -0.524 0.000 0.923 104 P HA 0.146 nan 4.420 nan 0.000 0.273 104 P C 1.186 178.469 177.300 -0.027 0.000 1.250 104 P CA -0.314 62.462 63.100 -0.540 0.000 0.793 104 P CB 0.467 31.732 31.700 -0.726 0.000 1.011 105 R N 1.240 121.859 120.500 0.199 0.000 2.112 105 R HA -0.249 4.090 4.340 -0.001 0.000 0.242 105 R C 1.861 178.417 176.300 0.428 0.000 1.137 105 R CA 2.085 58.439 56.100 0.423 0.000 0.944 105 R CB -0.555 29.904 30.300 0.265 0.000 0.857 105 R HN 0.535 nan 8.270 nan 0.000 0.435 106 E N -0.394 119.976 120.200 0.285 0.000 2.160 106 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 106 E C 1.799 178.621 176.600 0.370 0.000 0.991 106 E CA 1.324 57.957 56.400 0.388 0.000 0.810 106 E CB 0.208 30.075 29.700 0.278 0.000 0.742 106 E HN 0.241 nan 8.360 nan 0.000 0.466 107 V N 0.769 120.807 119.914 0.208 0.000 2.649 107 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 107 V C 2.234 178.534 176.094 0.343 0.000 1.054 107 V CA 0.880 63.319 62.300 0.231 0.000 1.073 107 V CB -0.181 31.596 31.823 -0.077 0.000 0.699 107 V HN 0.312 nan 8.190 nan 0.000 0.463 108 L N -1.420 119.954 121.223 0.252 0.000 2.156 108 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 108 L C 2.322 179.295 176.870 0.171 0.000 1.095 108 L CA 1.522 56.475 54.840 0.188 0.000 0.770 108 L CB -0.407 41.594 42.059 -0.096 0.000 0.914 108 L HN 0.528 nan 8.230 nan 0.000 0.439 109 W N 1.627 122.967 121.300 0.067 0.000 2.355 109 W HA -0.258 4.402 4.660 -0.001 0.000 0.309 109 W C 2.112 178.655 176.519 0.040 0.000 1.206 109 W CA 1.807 59.199 57.345 0.080 0.000 1.284 109 W CB -0.457 29.154 29.460 0.252 0.000 1.145 109 W HN 0.211 nan 8.180 nan 0.000 0.502 110 D N -1.916 118.553 120.400 0.115 0.000 2.178 110 D HA -0.287 4.353 4.640 -0.001 0.000 0.201 110 D C 2.069 178.259 176.300 -0.183 0.000 0.980 110 D CA 1.604 55.577 54.000 -0.045 0.000 0.842 110 D CB -0.458 40.457 40.800 0.192 0.000 0.948 110 D HN 0.183 nan 8.370 nan 0.000 0.472 111 Y N 1.188 121.320 120.300 -0.280 0.000 2.200 111 Y HA -0.069 4.481 4.550 -0.000 0.000 0.290 111 Y C 1.862 177.503 175.900 -0.433 0.000 1.137 111 Y CA 1.496 59.222 58.100 -0.623 0.000 1.163 111 Y CB -0.419 37.950 38.460 -0.151 0.000 0.988 111 Y HN 0.168 nan 8.280 nan 0.000 0.518 112 I N -2.095 118.226 120.570 -0.415 0.000 2.500 112 I HA -0.089 4.081 4.170 -0.001 0.000 0.252 112 I C 2.051 177.792 176.117 -0.627 0.000 1.142 112 I CA 1.134 62.140 61.300 -0.490 0.000 1.451 112 I CB -0.518 37.222 38.000 -0.432 0.000 1.093 112 I HN -0.033 nan 8.210 nan 0.000 0.430 113 K N 1.930 121.955 120.400 -0.624 0.000 2.026 113 K HA -0.044 4.276 4.320 -0.001 0.000 0.208 113 K C 2.293 178.536 176.600 -0.595 0.000 1.048 113 K CA 1.556 57.383 56.287 -0.766 0.000 0.929 113 K CB -0.638 31.475 32.500 -0.644 0.000 0.713 113 K HN 0.541 nan 8.250 nan 0.000 0.439 114 G N 1.805 110.327 108.800 -0.462 0.000 2.606 114 G HA2 -0.363 3.597 3.960 -0.001 0.000 0.221 114 G HA3 -0.363 3.597 3.960 -0.001 0.000 0.221 114 G C 1.500 176.041 174.900 -0.597 0.000 1.152 114 G CA 1.384 46.312 45.100 -0.286 0.000 0.765 114 G HN 0.303 nan 8.290 nan 0.000 0.595 115 R N 0.166 120.043 120.500 -1.039 0.000 2.092 115 R HA -0.018 4.322 4.340 -0.001 0.000 0.231 115 R C 2.716 178.552 176.300 -0.774 0.000 1.119 115 R CA 1.697 56.963 56.100 -1.389 0.000 0.970 115 R CB -0.230 29.207 30.300 -1.438 0.000 0.864 115 R HN 0.422 nan 8.270 nan 0.000 0.440 116 V N -2.311 117.205 119.914 -0.663 0.000 3.129 116 V HA 0.036 4.155 4.120 -0.001 0.000 0.259 116 V C 1.514 177.511 176.094 -0.163 0.000 1.116 116 V CA 1.093 63.128 62.300 -0.442 0.000 1.127 116 V CB -0.155 31.274 31.823 -0.656 0.000 0.742 116 V HN 0.225 nan 8.190 nan 0.000 0.474 117 E N 1.038 121.129 120.200 -0.182 0.000 2.072 117 E HA -0.167 4.183 4.350 -0.001 0.000 0.190 117 E C 2.218 178.799 176.600 -0.032 0.000 0.982 117 E CA 1.354 57.766 56.400 0.019 0.000 0.803 117 E CB -0.164 29.542 29.700 0.011 0.000 0.755 117 E HN 0.641 nan 8.360 nan 0.000 0.453 118 K N 0.675 121.000 120.400 -0.126 0.000 2.097 118 K HA -0.085 4.235 4.320 -0.001 0.000 0.205 118 K C 1.976 178.531 176.600 -0.075 0.000 1.050 118 K CA 1.123 57.358 56.287 -0.088 0.000 0.938 118 K CB -0.037 32.399 32.500 -0.108 0.000 0.718 118 K HN 0.076 nan 8.250 nan 0.000 0.442 119 A N 0.490 123.243 122.820 -0.112 0.000 2.066 119 A HA 0.090 4.410 4.320 -0.001 0.000 0.218 119 A C 1.420 179.002 177.584 -0.004 0.000 1.157 119 A CA 1.136 53.135 52.037 -0.064 0.000 0.670 119 A CB -0.616 18.326 19.000 -0.097 0.000 0.804 119 A HN 0.568 nan 8.150 nan 0.000 0.453 120 G N -0.937 107.872 108.800 0.015 0.000 2.221 120 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.265 120 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.265 120 G C 0.768 175.683 174.900 0.025 0.000 1.041 120 G CA 0.931 46.044 45.100 0.021 0.000 0.807 120 G HN 1.580 nan 8.290 nan 0.000 0.502 121 V N -2.438 117.551 119.914 0.124 0.000 3.633 121 V HA 0.364 4.484 4.120 -0.001 0.000 0.283 121 V C 2.159 178.366 176.094 0.189 0.000 1.305 121 V CA 1.398 63.823 62.300 0.209 0.000 1.153 121 V CB -0.067 31.937 31.823 0.301 0.000 0.950 121 V HN 0.415 nan 8.190 nan 0.000 0.432 122 R N 2.331 122.911 120.500 0.134 0.000 2.152 122 R HA -0.150 4.190 4.340 -0.001 0.000 0.232 122 R C 2.285 178.520 176.300 -0.108 0.000 1.117 122 R CA 1.864 57.930 56.100 -0.056 0.000 0.981 122 R CB -0.124 29.997 30.300 -0.299 0.000 0.870 122 R HN 0.808 nan 8.270 nan 0.000 0.451 123 K N -1.066 119.208 120.400 -0.210 0.000 2.360 123 K HA -0.162 4.157 4.320 -0.001 0.000 0.201 123 K C 0.795 177.201 176.600 -0.323 0.000 1.046 123 K CA 1.291 57.400 56.287 -0.296 0.000 0.945 123 K CB -0.180 32.081 32.500 -0.398 0.000 0.750 123 K HN 0.242 nan 8.250 nan 0.000 0.464 124 Y N 1.553 121.799 120.300 -0.089 0.000 2.546 124 Y HA 0.241 4.790 4.550 -0.001 0.000 0.287 124 Y C 0.798 176.567 175.900 -0.218 0.000 1.158 124 Y CA -0.259 57.756 58.100 -0.141 0.000 1.307 124 Y CB 0.010 38.387 38.460 -0.139 0.000 1.036 124 Y HN -0.045 nan 8.280 nan 0.000 0.532 125 I N 0.803 121.309 120.570 -0.108 0.000 2.392 125 I HA 0.304 4.474 4.170 -0.001 0.000 0.295 125 I C -0.019 175.916 176.117 -0.305 0.000 0.985 125 I CA -0.730 60.374 61.300 -0.327 0.000 1.221 125 I CB 1.427 39.072 38.000 -0.593 0.000 1.366 125 I HN -0.165 nan 8.210 nan 0.000 0.467 126 R N 5.547 125.838 120.500 -0.349 0.000 2.278 126 R HA 0.425 4.765 4.340 -0.001 0.000 0.322 126 R C -1.074 175.151 176.300 -0.124 0.000 1.058 126 R CA -0.491 55.530 56.100 -0.132 0.000 0.991 126 R CB 0.758 31.038 30.300 -0.033 0.000 1.140 126 R HN 0.370 nan 8.270 nan 0.000 0.518 127 F N 1.279 121.230 119.950 0.002 0.000 2.378 127 F HA 0.111 4.638 4.527 -0.000 0.000 0.319 127 F C 1.744 177.578 175.800 0.056 0.000 1.155 127 F CA -0.016 57.991 58.000 0.012 0.000 1.157 127 F CB 0.532 39.511 39.000 -0.036 0.000 1.252 127 F HN 0.595 nan 8.300 nan 0.000 0.550 128 N N 0.298 119.169 118.700 0.284 0.000 2.747 128 N HA -0.204 4.536 4.740 -0.001 0.000 0.249 128 N C -1.016 174.612 175.510 0.196 0.000 1.107 128 N CA 0.553 53.738 53.050 0.225 0.000 0.707 128 N CB -0.580 38.029 38.487 0.204 0.000 1.054 128 N HN 0.561 nan 8.380 nan 0.000 0.555 129 T N 0.394 115.031 114.554 0.138 0.000 2.840 129 T HA 0.586 4.936 4.350 -0.001 0.000 0.287 129 T C -0.302 174.393 174.700 -0.008 0.000 0.991 129 T CA -0.096 62.034 62.100 0.049 0.000 0.964 129 T CB 1.583 70.530 68.868 0.131 0.000 0.954 129 T HN 0.344 nan 8.240 nan 0.000 0.438 130 A N 3.462 126.233 122.820 -0.082 0.000 2.290 130 A HA 0.676 4.996 4.320 -0.001 0.000 0.310 130 A C 0.232 177.674 177.584 -0.237 0.000 1.202 130 A CA -0.536 51.451 52.037 -0.084 0.000 0.837 130 A CB 0.391 19.422 19.000 0.052 0.000 1.139 130 A HN 0.699 nan 8.150 nan 0.000 0.509 131 V N 4.447 124.172 119.914 -0.315 0.000 2.572 131 V HA 0.115 4.235 4.120 -0.001 0.000 0.291 131 V C 1.209 177.170 176.094 -0.223 0.000 1.039 131 V CA 0.126 62.151 62.300 -0.458 0.000 1.055 131 V CB 0.610 31.980 31.823 -0.754 0.000 0.969 131 V HN 1.031 nan 8.190 nan 0.000 0.482 132 R N 1.615 122.033 120.500 -0.137 0.000 2.164 132 R HA 0.227 4.567 4.340 -0.001 0.000 0.198 132 R C 0.044 176.464 176.300 0.199 0.000 1.028 132 R CA 0.290 56.413 56.100 0.037 0.000 1.083 132 R CB 0.362 30.654 30.300 -0.012 0.000 1.026 132 R HN 0.762 nan 8.270 nan 0.000 0.514 133 H N -0.572 118.515 119.070 0.028 0.000 3.038 133 H HA 0.416 4.972 4.556 -0.000 0.000 0.362 133 H C -1.672 173.706 175.328 0.084 0.000 1.167 133 H CA -0.787 55.317 56.048 0.093 0.000 1.197 133 H CB 1.638 31.429 29.762 0.047 0.000 1.840 133 H HN -0.259 nan 8.280 nan 0.000 0.540 134 V N 4.379 124.377 119.914 0.141 0.000 2.487 134 V HA 0.447 4.567 4.120 -0.001 0.000 0.298 134 V C -0.159 175.882 176.094 -0.088 0.000 1.028 134 V CA -0.699 61.637 62.300 0.061 0.000 0.860 134 V CB 1.778 33.728 31.823 0.212 0.000 0.991 134 V HN 0.740 nan 8.190 nan 0.000 0.427 135 E N 2.558 122.732 120.200 -0.043 0.000 2.343 135 E HA 0.562 4.912 4.350 -0.001 0.000 0.270 135 E C -1.808 174.902 176.600 0.184 0.000 0.895 135 E CA -0.739 55.640 56.400 -0.035 0.000 0.767 135 E CB 3.057 32.639 29.700 -0.197 0.000 1.248 135 E HN 0.536 nan 8.360 nan 0.000 0.440 136 F N 2.792 122.705 119.950 -0.062 0.000 2.444 136 F HA 0.372 4.899 4.527 -0.000 0.000 0.342 136 F C -0.734 174.948 175.800 -0.197 0.000 1.121 136 F CA -0.846 57.004 58.000 -0.250 0.000 0.997 136 F CB 0.869 39.669 39.000 -0.332 0.000 1.130 136 F HN 0.274 nan 8.300 nan 0.000 0.454 137 N N 6.550 124.750 118.700 -0.833 0.000 2.422 137 N HA 0.088 4.828 4.740 -0.001 0.000 0.266 137 N C 0.532 175.504 175.510 -0.897 0.000 1.007 137 N CA -0.409 52.268 53.050 -0.621 0.000 0.941 137 N CB 1.628 39.892 38.487 -0.371 0.000 1.115 137 N HN 0.657 nan 8.380 nan 0.000 0.492 138 E N 1.579 121.454 120.200 -0.543 0.000 2.110 138 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 138 E C 0.892 177.330 176.600 -0.270 0.000 0.988 138 E CA 1.394 57.578 56.400 -0.362 0.000 0.804 138 E CB 0.106 29.727 29.700 -0.131 0.000 0.745 138 E HN 0.665 nan 8.360 nan 0.000 0.458 139 D N 0.150 120.413 120.400 -0.229 0.000 2.123 139 D HA -0.104 4.536 4.640 -0.001 0.000 0.200 139 D C 1.841 178.038 176.300 -0.171 0.000 0.976 139 D CA 1.558 55.463 54.000 -0.159 0.000 0.831 139 D CB -0.621 40.106 40.800 -0.121 0.000 0.974 139 D HN 0.122 nan 8.370 nan 0.000 0.469 140 S N -1.354 114.209 115.700 -0.228 0.000 2.524 140 S HA -0.007 4.462 4.470 -0.001 0.000 0.216 140 S C 0.621 175.083 174.600 -0.229 0.000 0.987 140 S CA -0.195 57.889 58.200 -0.193 0.000 0.909 140 S CB -0.120 62.977 63.200 -0.172 0.000 0.781 140 S HN 0.115 nan 8.310 nan 0.000 0.521 141 Q N 1.493 121.062 119.800 -0.385 0.000 2.468 141 Q HA -0.135 4.205 4.340 -0.001 0.000 0.289 141 Q C -0.109 175.727 176.000 -0.274 0.000 1.299 141 Q CA 1.354 56.937 55.803 -0.367 0.000 0.838 141 Q CB -2.791 25.901 28.738 -0.076 0.000 1.195 141 Q HN 0.937 nan 8.270 nan 0.000 0.456 142 T N -3.666 110.618 114.554 -0.451 0.000 2.887 142 T HA 0.823 5.173 4.350 -0.001 0.000 0.292 142 T C -0.296 174.251 174.700 -0.255 0.000 1.087 142 T CA -0.812 61.172 62.100 -0.194 0.000 1.009 142 T CB 1.571 70.385 68.868 -0.090 0.000 1.203 142 T HN 0.080 nan 8.240 nan 0.000 0.518 143 F N 0.463 120.524 119.950 0.185 0.000 2.458 143 F HA 0.583 5.110 4.527 -0.000 0.000 0.330 143 F C 0.751 176.646 175.800 0.158 0.000 1.082 143 F CA -0.693 57.445 58.000 0.230 0.000 0.995 143 F CB 2.246 41.428 39.000 0.304 0.000 1.170 143 F HN 0.545 nan 8.300 nan 0.000 0.478 144 T N 2.818 117.533 114.554 0.267 0.000 2.772 144 T HA 0.460 4.809 4.350 -0.001 0.000 0.288 144 T C -0.564 174.235 174.700 0.165 0.000 0.994 144 T CA -0.544 61.662 62.100 0.177 0.000 0.951 144 T CB 0.974 69.874 68.868 0.053 0.000 0.933 144 T HN 0.222 nan 8.240 nan 0.000 0.447 145 V N 4.533 124.581 119.914 0.224 0.000 2.383 145 V HA 0.384 4.504 4.120 -0.001 0.000 0.275 145 V C 0.472 176.533 176.094 -0.054 0.000 1.036 145 V CA -0.558 61.780 62.300 0.063 0.000 0.889 145 V CB 1.345 33.195 31.823 0.046 0.000 0.985 145 V HN 0.921 nan 8.190 nan 0.000 0.459 146 T N 5.226 119.707 114.554 -0.123 0.000 2.794 146 T HA 0.665 5.015 4.350 -0.001 0.000 0.280 146 T C -0.242 174.248 174.700 -0.350 0.000 0.987 146 T CA -0.406 61.589 62.100 -0.175 0.000 0.993 146 T CB 1.523 70.370 68.868 -0.034 0.000 0.939 146 T HN 0.711 nan 8.240 nan 0.000 0.449 147 V N 1.455 121.041 119.914 -0.546 0.000 3.040 147 V HA 0.699 4.819 4.120 -0.001 0.000 0.312 147 V C -1.005 174.772 176.094 -0.528 0.000 1.115 147 V CA -1.268 60.658 62.300 -0.624 0.000 0.998 147 V CB 2.100 33.358 31.823 -0.941 0.000 1.042 147 V HN 0.828 nan 8.190 nan 0.000 0.433 148 Q N 1.526 121.081 119.800 -0.408 0.000 2.325 148 Q HA 0.365 4.705 4.340 -0.001 0.000 0.262 148 Q C -1.181 174.568 176.000 -0.419 0.000 0.968 148 Q CA -0.488 55.083 55.803 -0.388 0.000 0.877 148 Q CB 1.534 30.032 28.738 -0.400 0.000 1.253 148 Q HN 0.935 nan 8.270 nan 0.000 0.448 149 D N 2.188 122.450 120.400 -0.229 0.000 2.316 149 D HA 0.051 4.690 4.640 -0.001 0.000 0.245 149 D C 0.229 176.465 176.300 -0.108 0.000 1.171 149 D CA 0.042 53.996 54.000 -0.077 0.000 0.856 149 D CB 0.728 41.627 40.800 0.165 0.000 1.090 149 D HN 0.659 nan 8.370 nan 0.000 0.476 150 H N 2.260 121.371 119.070 0.068 0.000 2.551 150 H HA 0.034 4.590 4.556 -0.000 0.000 0.266 150 H C 1.299 176.662 175.328 0.058 0.000 0.964 150 H CA 0.545 56.626 56.048 0.054 0.000 1.180 150 H CB 0.472 30.261 29.762 0.045 0.000 1.408 150 H HN 0.394 nan 8.280 nan 0.000 0.563 151 T N -0.075 114.579 114.554 0.167 0.000 2.812 151 T HA -0.095 4.255 4.350 -0.001 0.000 0.264 151 T C 2.033 176.789 174.700 0.094 0.000 1.042 151 T CA 1.898 64.069 62.100 0.118 0.000 1.140 151 T CB -0.110 68.820 68.868 0.103 0.000 0.870 151 T HN 0.530 nan 8.240 nan 0.000 0.445 152 T N -1.472 113.136 114.554 0.090 0.000 3.040 152 T HA 0.198 4.548 4.350 -0.001 0.000 0.250 152 T C 0.518 175.261 174.700 0.071 0.000 1.058 152 T CA 0.365 62.508 62.100 0.072 0.000 0.988 152 T CB -0.107 68.801 68.868 0.065 0.000 0.993 152 T HN 0.184 nan 8.240 nan 0.000 0.519 153 D N 1.975 122.423 120.400 0.080 0.000 2.772 153 D HA -0.142 4.498 4.640 -0.001 0.000 0.233 153 D C -0.037 176.292 176.300 0.049 0.000 1.143 153 D CA 1.346 55.389 54.000 0.072 0.000 0.700 153 D CB -1.439 39.411 40.800 0.083 0.000 1.076 153 D HN 0.813 nan 8.370 nan 0.000 0.430 154 T N -2.165 112.421 114.554 0.054 0.000 2.932 154 T HA 0.753 5.102 4.350 -0.001 0.000 0.289 154 T C 0.506 175.245 174.700 0.066 0.000 1.039 154 T CA -1.030 61.117 62.100 0.078 0.000 1.024 154 T CB 1.974 70.916 68.868 0.123 0.000 1.090 154 T HN 0.153 nan 8.240 nan 0.000 0.496 155 I N 2.856 123.461 120.570 0.059 0.000 2.406 155 I HA 0.546 4.716 4.170 -0.001 0.000 0.290 155 I C -0.982 175.181 176.117 0.077 0.000 0.999 155 I CA -1.140 60.147 61.300 -0.023 0.000 1.124 155 I CB 1.476 39.454 38.000 -0.036 0.000 1.289 155 I HN 0.886 nan 8.210 nan 0.000 0.441 156 Y N 3.170 123.453 120.300 -0.029 0.000 2.644 156 Y HA 0.801 5.351 4.550 -0.001 0.000 0.338 156 Y C -0.896 174.999 175.900 -0.008 0.000 1.119 156 Y CA -1.052 57.043 58.100 -0.009 0.000 1.060 156 Y CB 1.173 39.637 38.460 0.006 0.000 1.294 156 Y HN 0.438 nan 8.280 nan 0.000 0.472 157 S N 0.303 116.147 115.700 0.241 0.000 2.634 157 S HA 0.998 5.468 4.470 -0.001 0.000 0.296 157 S C -1.032 173.718 174.600 0.250 0.000 1.104 157 S CA -0.490 57.799 58.200 0.148 0.000 0.920 157 S CB 1.814 65.063 63.200 0.081 0.000 1.111 157 S HN 1.274 nan 8.310 nan 0.000 0.493 158 A N 0.296 123.244 122.820 0.213 0.000 2.587 158 A HA 0.903 5.222 4.320 -0.001 0.000 0.293 158 A C -1.090 176.489 177.584 -0.009 0.000 1.087 158 A CA -0.702 51.393 52.037 0.096 0.000 0.692 158 A CB 1.109 20.208 19.000 0.165 0.000 1.291 158 A HN 1.312 nan 8.150 nan 0.000 0.407 159 A N 0.452 123.128 122.820 -0.241 0.000 2.305 159 A HA 0.861 5.181 4.320 -0.001 0.000 0.322 159 A C -1.062 176.263 177.584 -0.433 0.000 1.187 159 A CA -0.228 51.716 52.037 -0.155 0.000 0.825 159 A CB 0.139 19.077 19.000 -0.103 0.000 1.164 159 A HN 0.803 nan 8.150 nan 0.000 0.498 160 F N 0.029 120.072 119.950 0.155 0.000 2.588 160 F HA 0.364 4.891 4.527 -0.000 0.000 0.314 160 F C 0.767 176.703 175.800 0.225 0.000 1.069 160 F CA -0.571 57.528 58.000 0.164 0.000 0.931 160 F CB 2.341 41.436 39.000 0.158 0.000 1.260 160 F HN 0.652 nan 8.300 nan 0.000 0.465 161 D N 0.327 120.929 120.400 0.337 0.000 2.301 161 D HA 0.012 4.651 4.640 -0.001 0.000 0.206 161 D C -0.599 175.669 176.300 -0.053 0.000 0.979 161 D CA 1.372 55.433 54.000 0.101 0.000 0.874 161 D CB 0.462 41.260 40.800 -0.004 0.000 0.968 161 D HN 0.284 nan 8.370 nan 0.000 0.510 162 Y N -0.831 119.694 120.300 0.374 0.000 2.588 162 Y HA 0.432 4.982 4.550 -0.000 0.000 0.343 162 Y C -0.407 175.409 175.900 -0.140 0.000 1.065 162 Y CA -1.030 57.209 58.100 0.233 0.000 1.038 162 Y CB 2.150 40.749 38.460 0.231 0.000 1.297 162 Y HN -0.441 nan 8.280 nan 0.000 0.467 163 V N 2.365 122.111 119.914 -0.280 0.000 2.623 163 V HA 0.520 4.639 4.120 -0.001 0.000 0.304 163 V C -1.198 174.505 176.094 -0.651 0.000 1.054 163 V CA -0.881 61.042 62.300 -0.628 0.000 0.882 163 V CB 1.930 33.151 31.823 -1.003 0.000 1.002 163 V HN 0.517 nan 8.190 nan 0.000 0.424 164 V N 3.526 123.144 119.914 -0.493 0.000 2.384 164 V HA 0.335 4.455 4.120 -0.001 0.000 0.287 164 V C 0.021 175.836 176.094 -0.464 0.000 1.020 164 V CA -0.521 61.528 62.300 -0.418 0.000 0.850 164 V CB 1.570 33.246 31.823 -0.245 0.000 0.987 164 V HN 1.007 nan 8.190 nan 0.000 0.436 165 C N 6.165 125.131 119.300 -0.558 0.000 2.265 165 C HA 0.515 4.974 4.460 -0.001 0.000 0.332 165 C C 0.824 175.771 174.990 -0.071 0.000 1.248 165 C CA -0.239 58.579 59.018 -0.334 0.000 1.727 165 C CB -1.055 26.393 27.740 -0.486 0.000 2.348 165 C HN 0.999 nan 8.230 nan 0.000 0.519 166 C N 4.731 124.020 119.300 -0.018 0.000 2.814 166 C HA 0.227 4.687 4.460 -0.001 0.000 0.242 166 C C 1.677 176.708 174.990 0.068 0.000 1.704 166 C CA -0.197 58.832 59.018 0.018 0.000 1.608 166 C CB -1.681 26.032 27.740 -0.045 0.000 2.939 166 C HN 0.987 nan 8.230 nan 0.000 0.512 167 T N -2.156 112.515 114.554 0.196 0.000 3.105 167 T HA 0.470 4.819 4.350 -0.001 0.000 0.253 167 T C 0.984 175.825 174.700 0.235 0.000 1.047 167 T CA 0.746 62.973 62.100 0.211 0.000 0.944 167 T CB 0.231 69.316 68.868 0.362 0.000 1.016 167 T HN 1.141 nan 8.240 nan 0.000 0.544 168 G N 2.198 111.112 108.800 0.190 0.000 2.829 168 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.628 168 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.628 168 G C -0.171 174.702 174.900 -0.045 0.000 1.412 168 G CA -0.015 45.128 45.100 0.071 0.000 0.864 168 G HN 1.151 nan 8.290 nan 0.000 0.544 169 H N -3.088 115.701 119.070 -0.468 0.000 2.865 169 H HA 0.577 5.132 4.556 -0.000 0.000 0.247 169 H C 0.178 175.074 175.328 -0.720 0.000 1.181 169 H CA -0.377 55.224 56.048 -0.746 0.000 0.975 169 H CB 0.155 29.145 29.762 -1.287 0.000 1.899 169 H HN 0.394 nan 8.280 nan 0.000 0.651 170 F N 1.014 120.679 119.950 -0.475 0.000 2.908 170 F HA 0.444 4.971 4.527 -0.000 0.000 0.328 170 F C 0.584 175.714 175.800 -1.117 0.000 1.211 170 F CA -0.488 57.008 58.000 -0.839 0.000 1.291 170 F CB 1.059 39.627 39.000 -0.720 0.000 0.962 170 F HN 0.215 nan 8.300 nan 0.000 0.505 171 S N -1.950 113.455 115.700 -0.491 0.000 2.679 171 S HA 0.089 4.559 4.470 -0.001 0.000 0.258 171 S C 0.610 175.032 174.600 -0.296 0.000 1.068 171 S CA -0.046 57.907 58.200 -0.412 0.000 1.115 171 S CB 0.644 63.541 63.200 -0.505 0.000 1.078 171 S HN 0.116 nan 8.310 nan 0.000 0.603 172 T N 5.004 119.509 114.554 -0.082 0.000 2.781 172 T HA 0.403 4.752 4.350 -0.001 0.000 0.305 172 T C -2.917 171.791 174.700 0.014 0.000 1.001 172 T CA -1.590 60.442 62.100 -0.113 0.000 0.950 172 T CB 1.173 69.960 68.868 -0.134 0.000 0.955 172 T HN -0.039 nan 8.240 nan 0.000 0.471 173 P HA 0.019 nan 4.420 nan 0.000 0.266 173 P C -0.967 176.168 177.300 -0.276 0.000 1.195 173 P CA -0.379 62.374 63.100 -0.577 0.000 0.768 173 P CB 0.221 31.355 31.700 -0.944 0.000 0.838 174 Y N 4.413 124.542 120.300 -0.285 0.000 2.383 174 Y HA 0.401 4.951 4.550 -0.001 0.000 0.344 174 Y C -0.829 175.062 175.900 -0.014 0.000 0.986 174 Y CA -0.669 57.376 58.100 -0.092 0.000 1.175 174 Y CB 0.482 38.945 38.460 0.005 0.000 1.152 174 Y HN 0.052 nan 8.280 nan 0.000 0.511 175 V N 9.531 129.130 119.914 -0.525 0.000 2.340 175 V HA 0.338 4.457 4.120 -0.001 0.000 0.277 175 V C -2.116 173.744 176.094 -0.390 0.000 1.017 175 V CA -1.472 60.640 62.300 -0.313 0.000 0.820 175 V CB 0.781 32.540 31.823 -0.107 0.000 1.028 175 V HN 0.729 nan 8.190 nan 0.000 0.436 176 P HA 0.381 nan 4.420 nan 0.000 0.277 176 P C -0.530 176.705 177.300 -0.109 0.000 1.240 176 P CA -0.370 62.528 63.100 -0.336 0.000 0.798 176 P CB 1.601 33.103 31.700 -0.330 0.000 0.979 177 E N 0.824 120.893 120.200 -0.219 0.000 2.231 177 E HA 0.418 4.768 4.350 -0.001 0.000 0.277 177 E C -1.122 175.114 176.600 -0.608 0.000 0.999 177 E CA -0.510 55.770 56.400 -0.200 0.000 0.827 177 E CB 0.520 30.133 29.700 -0.145 0.000 1.101 177 E HN 0.269 nan 8.360 nan 0.000 0.393 178 F N 1.271 120.607 119.950 -1.023 0.000 2.556 178 F HA 0.238 4.764 4.527 -0.000 0.000 0.327 178 F C 0.619 175.935 175.800 -0.806 0.000 1.059 178 F CA -0.920 56.520 58.000 -0.933 0.000 0.953 178 F CB 1.434 39.776 39.000 -1.097 0.000 1.227 178 F HN 0.386 nan 8.300 nan 0.000 0.478 179 E N 0.741 120.771 120.200 -0.284 0.000 2.465 179 E HA 0.221 4.571 4.350 -0.001 0.000 0.260 179 E C 0.887 177.420 176.600 -0.112 0.000 0.980 179 E CA 1.060 57.354 56.400 -0.177 0.000 0.927 179 E CB 0.442 30.071 29.700 -0.119 0.000 0.934 179 E HN 0.906 nan 8.360 nan 0.000 0.459 180 G N 4.579 113.365 108.800 -0.023 0.000 2.148 180 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 180 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 180 G C 0.518 175.577 174.900 0.264 0.000 0.981 180 G CA 0.235 45.392 45.100 0.095 0.000 0.670 180 G HN 0.574 nan 8.290 nan 0.000 0.528 181 F N 1.786 121.768 119.950 0.053 0.000 2.202 181 F HA -0.057 4.469 4.527 -0.001 0.000 0.301 181 F C 2.607 178.466 175.800 0.099 0.000 1.082 181 F CA 1.538 59.574 58.000 0.060 0.000 1.313 181 F CB -0.291 38.734 39.000 0.041 0.000 1.024 181 F HN 0.590 nan 8.300 nan 0.000 0.495 182 E N 1.523 121.885 120.200 0.270 0.000 2.515 182 E HA -0.198 4.152 4.350 -0.001 0.000 0.201 182 E C 1.091 177.777 176.600 0.143 0.000 1.071 182 E CA 1.011 57.511 56.400 0.168 0.000 0.880 182 E CB -0.528 29.240 29.700 0.113 0.000 0.828 182 E HN 0.587 nan 8.360 nan 0.000 0.540 183 K N -0.743 119.767 120.400 0.182 0.000 2.517 183 K HA 0.131 4.451 4.320 -0.001 0.000 0.210 183 K C 0.185 176.894 176.600 0.181 0.000 1.166 183 K CA -0.688 55.686 56.287 0.145 0.000 1.030 183 K CB -0.317 32.250 32.500 0.111 0.000 0.974 183 K HN -0.057 nan 8.250 nan 0.000 0.585 184 F N 2.542 122.539 119.950 0.077 0.000 2.602 184 F HA 0.221 4.747 4.527 -0.001 0.000 0.367 184 F C 1.312 177.120 175.800 0.013 0.000 1.126 184 F CA 0.868 58.896 58.000 0.045 0.000 1.321 184 F CB 1.270 40.289 39.000 0.032 0.000 1.094 184 F HN 0.161 nan 8.300 nan 0.000 0.594 185 G N 3.818 112.195 108.800 -0.704 0.000 2.887 185 G HA2 0.268 4.228 3.960 -0.001 0.000 0.211 185 G HA3 0.268 4.228 3.960 -0.001 0.000 0.211 185 G C 0.666 175.236 174.900 -0.550 0.000 1.152 185 G CA 0.339 45.154 45.100 -0.474 0.000 0.769 185 G HN 1.016 nan 8.290 nan 0.000 0.541 186 G N -0.361 107.774 108.800 -1.108 0.000 2.535 186 G HA2 0.449 4.408 3.960 -0.001 0.000 0.282 186 G HA3 0.449 4.408 3.960 -0.001 0.000 0.282 186 G C -0.297 174.615 174.900 0.020 0.000 1.350 186 G CA -0.847 43.996 45.100 -0.429 0.000 1.039 186 G HN 0.277 nan 8.290 nan 0.000 0.509 187 R N -0.832 119.773 120.500 0.175 0.000 2.410 187 R HA 0.425 4.765 4.340 -0.001 0.000 0.288 187 R C -0.410 175.983 176.300 0.156 0.000 1.051 187 R CA -0.330 55.867 56.100 0.162 0.000 1.021 187 R CB 0.427 30.833 30.300 0.177 0.000 1.032 187 R HN 0.358 nan 8.270 nan 0.000 0.481 188 I N 6.496 127.081 120.570 0.025 0.000 2.404 188 I HA 0.375 4.544 4.170 -0.001 0.000 0.293 188 I C -0.371 175.708 176.117 -0.064 0.000 0.992 188 I CA -0.907 60.300 61.300 -0.155 0.000 1.149 188 I CB 1.486 39.245 38.000 -0.403 0.000 1.315 188 I HN 0.535 nan 8.210 nan 0.000 0.446 189 L N 2.568 123.755 121.223 -0.060 0.000 2.491 189 L HA 0.645 4.985 4.340 -0.001 0.000 0.254 189 L C -0.949 175.947 176.870 0.043 0.000 1.048 189 L CA -0.911 53.953 54.840 0.039 0.000 0.855 189 L CB 2.128 44.260 42.059 0.120 0.000 1.466 189 L HN 0.494 nan 8.230 nan 0.000 0.409 190 H N 0.230 119.318 119.070 0.030 0.000 2.525 190 H HA 0.529 5.084 4.556 -0.000 0.000 0.340 190 H C 0.633 176.010 175.328 0.083 0.000 1.168 190 H CA 0.143 56.203 56.048 0.021 0.000 1.247 190 H CB 2.512 32.291 29.762 0.029 0.000 1.568 190 H HN 0.935 nan 8.280 nan 0.000 0.536 191 A N 2.419 125.038 122.820 -0.335 0.000 2.032 191 A HA -0.268 4.052 4.320 -0.001 0.000 0.221 191 A C 1.953 179.762 177.584 0.375 0.000 1.165 191 A CA 2.072 54.088 52.037 -0.034 0.000 0.645 191 A CB -1.012 17.891 19.000 -0.162 0.000 0.807 191 A HN 0.907 nan 8.150 nan 0.000 0.453 192 H N 0.153 119.547 119.070 0.540 0.000 2.421 192 H HA -0.070 4.485 4.556 -0.000 0.000 0.298 192 H C 0.518 176.022 175.328 0.293 0.000 1.087 192 H CA 1.760 58.088 56.048 0.467 0.000 1.330 192 H CB 0.077 30.102 29.762 0.439 0.000 1.388 192 H HN 0.428 nan 8.280 nan 0.000 0.526 193 D N -0.510 120.054 120.400 0.272 0.000 2.342 193 D HA -0.023 4.617 4.640 -0.001 0.000 0.221 193 D C -0.385 176.040 176.300 0.208 0.000 1.101 193 D CA -0.126 53.964 54.000 0.149 0.000 0.837 193 D CB -0.372 40.532 40.800 0.174 0.000 0.938 193 D HN 0.248 nan 8.370 nan 0.000 0.508 194 F N 2.169 122.189 119.950 0.117 0.000 2.467 194 F HA 0.178 4.705 4.527 -0.001 0.000 0.362 194 F C 1.096 177.005 175.800 0.181 0.000 1.090 194 F CA -0.085 57.996 58.000 0.135 0.000 1.202 194 F CB 0.733 39.758 39.000 0.042 0.000 1.113 194 F HN -0.338 nan 8.300 nan 0.000 0.541 195 R N 2.206 122.437 120.500 -0.449 0.000 2.580 195 R HA 0.149 4.489 4.340 -0.001 0.000 0.161 195 R C -0.571 175.470 176.300 -0.431 0.000 1.659 195 R CA 0.034 55.985 56.100 -0.248 0.000 1.325 195 R CB -0.616 29.641 30.300 -0.071 0.000 1.254 195 R HN 0.509 nan 8.270 nan 0.000 0.474 196 D N 1.123 121.277 120.400 -0.412 0.000 2.317 196 D HA 0.292 4.932 4.640 -0.001 0.000 0.234 196 D C 0.568 176.662 176.300 -0.342 0.000 1.112 196 D CA -0.031 53.750 54.000 -0.364 0.000 0.840 196 D CB 1.917 42.598 40.800 -0.198 0.000 1.078 196 D HN 0.254 nan 8.370 nan 0.000 0.486 197 A N 4.360 127.097 122.820 -0.137 0.000 2.076 197 A HA -0.134 4.186 4.320 -0.001 0.000 0.220 197 A C 2.166 179.841 177.584 0.153 0.000 1.160 197 A CA 0.872 53.028 52.037 0.199 0.000 0.653 197 A CB -0.312 18.876 19.000 0.313 0.000 0.801 197 A HN 0.732 nan 8.150 nan 0.000 0.455 198 L N -0.673 120.580 121.223 0.050 0.000 2.456 198 L HA -0.117 4.223 4.340 -0.001 0.000 0.224 198 L C 2.375 179.198 176.870 -0.079 0.000 1.148 198 L CA 1.106 55.971 54.840 0.040 0.000 0.825 198 L CB -0.328 41.766 42.059 0.058 0.000 0.937 198 L HN 0.576 nan 8.230 nan 0.000 0.450 199 E N 0.431 120.474 120.200 -0.261 0.000 2.338 199 E HA -0.172 4.178 4.350 -0.001 0.000 0.197 199 E C 0.887 177.140 176.600 -0.579 0.000 1.007 199 E CA 0.884 56.987 56.400 -0.496 0.000 0.849 199 E CB 0.225 29.465 29.700 -0.767 0.000 0.774 199 E HN 0.463 nan 8.360 nan 0.000 0.506 200 F N 0.714 120.697 119.950 0.056 0.000 2.668 200 F HA 0.292 4.819 4.527 -0.001 0.000 0.301 200 F C 0.553 176.378 175.800 0.042 0.000 1.106 200 F CA -0.432 57.600 58.000 0.054 0.000 1.289 200 F CB 0.305 39.353 39.000 0.080 0.000 1.006 200 F HN -0.297 nan 8.300 nan 0.000 0.535 201 K N 1.751 122.229 120.400 0.131 0.000 2.447 201 K HA -0.050 4.270 4.320 -0.001 0.000 0.281 201 K C 0.068 176.710 176.600 0.071 0.000 1.031 201 K CA 0.720 57.062 56.287 0.091 0.000 1.019 201 K CB 0.157 32.688 32.500 0.051 0.000 0.918 201 K HN 0.245 nan 8.250 nan 0.000 0.476 202 D N 1.754 122.191 120.400 0.062 0.000 3.041 202 D HA -0.167 4.473 4.640 -0.001 0.000 0.220 202 D C -0.755 175.577 176.300 0.053 0.000 1.157 202 D CA 1.250 55.277 54.000 0.044 0.000 0.876 202 D CB -0.625 40.191 40.800 0.027 0.000 1.107 202 D HN 0.522 nan 8.370 nan 0.000 0.422 203 K N -0.629 119.819 120.400 0.080 0.000 2.350 203 K HA 0.551 4.871 4.320 -0.001 0.000 0.241 203 K C -0.259 176.371 176.600 0.050 0.000 0.994 203 K CA -0.552 55.785 56.287 0.083 0.000 0.839 203 K CB 1.551 34.141 32.500 0.150 0.000 1.244 203 K HN -0.209 nan 8.250 nan 0.000 0.443 204 T N 1.318 115.890 114.554 0.031 0.000 2.733 204 T HA 0.319 4.669 4.350 -0.001 0.000 0.294 204 T C -0.589 174.084 174.700 -0.045 0.000 0.956 204 T CA -0.632 61.459 62.100 -0.014 0.000 0.987 204 T CB 0.564 69.429 68.868 -0.004 0.000 0.920 204 T HN 0.114 nan 8.240 nan 0.000 0.470 205 V N 4.771 124.601 119.914 -0.139 0.000 2.448 205 V HA 0.451 4.571 4.120 -0.001 0.000 0.295 205 V C -0.415 175.510 176.094 -0.281 0.000 1.025 205 V CA -0.991 61.159 62.300 -0.251 0.000 0.859 205 V CB 1.715 33.300 31.823 -0.397 0.000 0.988 205 V HN 0.670 nan 8.190 nan 0.000 0.431 206 L N 6.896 127.967 121.223 -0.252 0.000 2.272 206 L HA 0.608 4.948 4.340 -0.001 0.000 0.289 206 L C -0.715 175.973 176.870 -0.302 0.000 1.032 206 L CA 0.075 54.778 54.840 -0.228 0.000 0.810 206 L CB 0.983 42.954 42.059 -0.147 0.000 1.205 206 L HN 0.547 nan 8.230 nan 0.000 0.422 207 L N 6.310 127.347 121.223 -0.310 0.000 2.280 207 L HA 0.495 4.835 4.340 -0.001 0.000 0.287 207 L C -0.501 176.251 176.870 -0.196 0.000 1.023 207 L CA -0.766 53.889 54.840 -0.307 0.000 0.819 207 L CB 1.590 43.431 42.059 -0.364 0.000 1.212 207 L HN 0.285 nan 8.230 nan 0.000 0.420 208 V N 3.172 122.971 119.914 -0.191 0.000 2.385 208 V HA 0.853 4.973 4.120 -0.001 0.000 0.269 208 V C 0.695 176.758 176.094 -0.052 0.000 1.043 208 V CA -0.020 62.206 62.300 -0.123 0.000 0.906 208 V CB 0.376 32.085 31.823 -0.190 0.000 0.995 208 V HN 1.000 nan 8.190 nan 0.000 0.467 209 G N 3.826 112.641 108.800 0.025 0.000 2.339 209 G HA2 0.290 4.250 3.960 -0.001 0.000 0.381 209 G HA3 0.290 4.250 3.960 -0.001 0.000 0.381 209 G C -0.399 174.568 174.900 0.111 0.000 1.400 209 G CA -0.198 44.949 45.100 0.078 0.000 1.002 209 G HN 1.338 nan 8.290 nan 0.000 0.633 210 S N -1.098 114.689 115.700 0.145 0.000 2.694 210 S HA 0.735 5.205 4.470 -0.001 0.000 0.232 210 S C 0.034 174.734 174.600 0.166 0.000 1.017 210 S CA 0.773 59.075 58.200 0.170 0.000 1.139 210 S CB 0.661 63.978 63.200 0.194 0.000 1.247 210 S HN 1.588 nan 8.310 nan 0.000 0.452 211 S N -0.344 115.448 115.700 0.153 0.000 2.900 211 S HA 0.541 5.011 4.470 -0.001 0.000 0.320 211 S C 0.487 175.205 174.600 0.197 0.000 1.130 211 S CA -0.560 57.748 58.200 0.179 0.000 0.863 211 S CB 0.412 63.714 63.200 0.170 0.000 1.295 211 S HN 0.438 nan 8.310 nan 0.000 0.596 212 Y N 1.582 121.937 120.300 0.093 0.000 2.151 212 Y HA -0.144 4.406 4.550 -0.001 0.000 0.284 212 Y C 2.499 178.463 175.900 0.107 0.000 1.166 212 Y CA 2.623 60.783 58.100 0.101 0.000 1.163 212 Y CB -0.576 37.924 38.460 0.067 0.000 0.974 212 Y HN 0.543 nan 8.280 nan 0.000 0.511 213 S N 0.154 115.840 115.700 -0.022 0.000 2.365 213 S HA -0.298 4.171 4.470 -0.001 0.000 0.225 213 S C 2.229 176.699 174.600 -0.216 0.000 1.039 213 S CA 1.326 59.444 58.200 -0.137 0.000 1.033 213 S CB -0.867 62.312 63.200 -0.035 0.000 0.887 213 S HN 0.680 nan 8.310 nan 0.000 0.447 214 A N 1.377 124.128 122.820 -0.116 0.000 1.902 214 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 214 A C 1.955 179.521 177.584 -0.031 0.000 1.181 214 A CA 1.679 53.652 52.037 -0.106 0.000 0.623 214 A CB -0.639 18.350 19.000 -0.018 0.000 0.818 214 A HN 0.625 nan 8.150 nan 0.000 0.443 215 E N -0.510 119.725 120.200 0.058 0.000 2.038 215 E HA -0.242 4.108 4.350 -0.001 0.000 0.195 215 E C 1.719 178.377 176.600 0.097 0.000 1.000 215 E CA 1.501 58.018 56.400 0.195 0.000 0.803 215 E CB -0.263 29.558 29.700 0.201 0.000 0.750 215 E HN 0.656 nan 8.360 nan 0.000 0.448 216 D N 0.151 120.441 120.400 -0.183 0.000 2.162 216 D HA -0.018 4.622 4.640 -0.001 0.000 0.203 216 D C 1.844 178.065 176.300 -0.132 0.000 0.967 216 D CA 0.580 54.491 54.000 -0.149 0.000 0.840 216 D CB 0.147 40.715 40.800 -0.387 0.000 0.972 216 D HN 0.065 nan 8.370 nan 0.000 0.482 217 I N -0.118 120.238 120.570 -0.357 0.000 2.439 217 I HA -0.053 4.117 4.170 -0.001 0.000 0.251 217 I C 2.379 178.206 176.117 -0.483 0.000 1.139 217 I CA 0.898 61.798 61.300 -0.667 0.000 1.438 217 I CB -0.463 36.923 38.000 -1.024 0.000 1.085 217 I HN 0.080 nan 8.210 nan 0.000 0.427 218 G N 0.673 109.247 108.800 -0.377 0.000 2.446 218 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.217 218 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.217 218 G C 1.752 176.559 174.900 -0.155 0.000 1.168 218 G CA 1.011 45.771 45.100 -0.567 0.000 0.771 218 G HN 0.370 nan 8.290 nan 0.000 0.551 219 S N 0.651 116.512 115.700 0.268 0.000 2.359 219 S HA -0.154 4.316 4.470 -0.001 0.000 0.224 219 S C 2.444 177.391 174.600 0.577 0.000 1.035 219 S CA 1.440 59.978 58.200 0.563 0.000 1.018 219 S CB -0.267 63.224 63.200 0.486 0.000 0.876 219 S HN 0.369 nan 8.310 nan 0.000 0.448 220 Q N 0.511 120.565 119.800 0.424 0.000 2.084 220 Q HA -0.044 4.295 4.340 -0.001 0.000 0.202 220 Q C 2.557 178.813 176.000 0.426 0.000 0.978 220 Q CA 0.952 57.054 55.803 0.499 0.000 0.844 220 Q CB -1.238 27.784 28.738 0.472 0.000 0.898 220 Q HN 0.542 nan 8.270 nan 0.000 0.426 221 C N 0.485 119.930 119.300 0.242 0.000 2.413 221 C HA -0.183 4.277 4.460 -0.001 0.000 0.276 221 C C 2.654 177.762 174.990 0.196 0.000 1.248 221 C CA 0.799 59.934 59.018 0.194 0.000 1.742 221 C CB -1.194 26.504 27.740 -0.070 0.000 2.017 221 C HN 0.572 nan 8.230 nan 0.000 0.481 222 Y N 2.233 122.567 120.300 0.056 0.000 2.089 222 Y HA -0.214 4.336 4.550 -0.001 0.000 0.282 222 Y C 2.482 178.444 175.900 0.104 0.000 1.139 222 Y CA 2.351 60.507 58.100 0.092 0.000 1.123 222 Y CB -0.763 37.823 38.460 0.210 0.000 0.980 222 Y HN 0.269 nan 8.280 nan 0.000 0.493 223 K N -1.157 119.160 120.400 -0.138 0.000 2.360 223 K HA -0.198 4.122 4.320 -0.001 0.000 0.201 223 K C 0.301 176.590 176.600 -0.519 0.000 1.046 223 K CA 1.458 57.469 56.287 -0.460 0.000 0.940 223 K CB -0.360 31.912 32.500 -0.379 0.000 0.748 223 K HN 0.495 nan 8.250 nan 0.000 0.465 224 Y N -0.458 119.729 120.300 -0.188 0.000 2.636 224 Y HA 0.271 4.820 4.550 -0.000 0.000 0.260 224 Y C 0.788 176.631 175.900 -0.094 0.000 1.177 224 Y CA 0.073 58.076 58.100 -0.163 0.000 1.209 224 Y CB 1.360 39.743 38.460 -0.127 0.000 1.166 224 Y HN 0.228 nan 8.280 nan 0.000 0.531 225 G N 0.272 109.050 108.800 -0.037 0.000 2.164 225 G HA2 -0.104 3.856 3.960 -0.001 0.000 0.212 225 G HA3 -0.104 3.856 3.960 -0.001 0.000 0.212 225 G C 0.220 175.144 174.900 0.041 0.000 1.031 225 G CA -0.215 44.868 45.100 -0.027 0.000 0.730 225 G HN 0.602 nan 8.290 nan 0.000 0.501 226 A N 0.088 122.954 122.820 0.077 0.000 2.511 226 A HA 0.579 4.899 4.320 -0.001 0.000 0.242 226 A C 1.509 179.128 177.584 0.058 0.000 1.069 226 A CA 1.289 53.376 52.037 0.084 0.000 0.763 226 A CB 0.458 19.495 19.000 0.061 0.000 1.001 226 A HN 0.671 nan 8.150 nan 0.000 0.498 227 K N 1.434 121.863 120.400 0.048 0.000 1.985 227 K HA -0.102 4.217 4.320 -0.001 0.000 0.210 227 K C 0.549 177.172 176.600 0.039 0.000 1.047 227 K CA 1.681 57.992 56.287 0.040 0.000 0.932 227 K CB -0.050 32.469 32.500 0.031 0.000 0.716 227 K HN 0.662 nan 8.250 nan 0.000 0.439 228 K N 0.235 120.638 120.400 0.005 0.000 2.502 228 K HA 0.355 4.674 4.320 -0.001 0.000 0.257 228 K C -1.626 174.904 176.600 -0.117 0.000 0.938 228 K CA -0.640 55.633 56.287 -0.024 0.000 0.819 228 K CB 1.502 33.990 32.500 -0.020 0.000 1.333 228 K HN 0.064 nan 8.250 nan 0.000 0.434 229 L N 5.265 126.369 121.223 -0.198 0.000 2.356 229 L HA 0.572 4.912 4.340 -0.001 0.000 0.277 229 L C -0.563 176.069 176.870 -0.396 0.000 0.996 229 L CA -0.930 53.639 54.840 -0.453 0.000 0.822 229 L CB 1.633 43.127 42.059 -0.941 0.000 1.256 229 L HN 0.486 nan 8.230 nan 0.000 0.413 230 I N 2.214 122.578 120.570 -0.344 0.000 2.433 230 I HA 0.459 4.629 4.170 -0.001 0.000 0.292 230 I C -0.027 175.945 176.117 -0.241 0.000 1.001 230 I CA -0.386 60.773 61.300 -0.235 0.000 1.119 230 I CB 2.154 40.038 38.000 -0.193 0.000 1.289 230 I HN 0.643 nan 8.210 nan 0.000 0.438 231 S N 5.621 121.257 115.700 -0.107 0.000 2.521 231 S HA 0.766 5.235 4.470 -0.001 0.000 0.295 231 S C -0.645 173.981 174.600 0.044 0.000 1.098 231 S CA -0.647 57.528 58.200 -0.043 0.000 0.999 231 S CB 1.679 64.915 63.200 0.059 0.000 1.034 231 S HN 0.867 nan 8.310 nan 0.000 0.483 232 C N 2.710 122.042 119.300 0.054 0.000 2.712 232 C HA 0.963 5.423 4.460 -0.001 0.000 0.308 232 C C -0.967 174.070 174.990 0.078 0.000 1.201 232 C CA -1.110 57.937 59.018 0.049 0.000 1.554 232 C CB -0.317 27.486 27.740 0.105 0.000 2.117 232 C HN 1.032 nan 8.230 nan 0.000 0.480 233 Y N 0.565 120.920 120.300 0.092 0.000 2.509 233 Y HA 0.742 5.292 4.550 -0.001 0.000 0.341 233 Y C 1.068 177.032 175.900 0.107 0.000 1.038 233 Y CA -1.237 56.918 58.100 0.093 0.000 1.089 233 Y CB 1.042 39.551 38.460 0.082 0.000 1.241 233 Y HN 0.898 nan 8.280 nan 0.000 0.468 234 R N 0.251 120.895 120.500 0.240 0.000 2.112 234 R HA 0.048 4.388 4.340 -0.001 0.000 0.216 234 R C 0.348 176.797 176.300 0.249 0.000 1.080 234 R CA 1.785 57.995 56.100 0.183 0.000 0.996 234 R CB 0.078 30.481 30.300 0.172 0.000 0.902 234 R HN 1.004 nan 8.270 nan 0.000 0.449 235 T N -0.739 114.011 114.554 0.326 0.000 3.205 235 T HA 0.457 4.807 4.350 -0.001 0.000 0.238 235 T C -0.212 174.623 174.700 0.225 0.000 0.974 235 T CA 0.409 62.649 62.100 0.233 0.000 1.246 235 T CB 0.748 69.695 68.868 0.133 0.000 1.007 235 T HN 0.282 nan 8.240 nan 0.000 0.414 236 A N 2.043 124.907 122.820 0.074 0.000 2.515 236 A HA 0.741 5.061 4.320 -0.001 0.000 0.298 236 A C -2.982 174.211 177.584 -0.652 0.000 1.059 236 A CA -1.749 50.127 52.037 -0.268 0.000 0.698 236 A CB 1.088 20.004 19.000 -0.138 0.000 1.289 236 A HN 0.079 nan 8.150 nan 0.000 0.404 237 P HA 0.168 nan 4.420 nan 0.000 0.272 237 P C 0.822 177.955 177.300 -0.279 0.000 1.223 237 P CA -0.158 62.473 63.100 -0.782 0.000 0.784 237 P CB 0.620 31.943 31.700 -0.628 0.000 0.923 238 M N 1.400 120.968 119.600 -0.052 0.000 2.108 238 M HA -0.107 4.373 4.480 -0.001 0.000 0.261 238 M C 1.535 177.670 176.300 -0.275 0.000 1.066 238 M CA 2.623 57.932 55.300 0.014 0.000 1.107 238 M CB -0.996 31.831 32.600 0.378 0.000 1.356 238 M HN 0.787 nan 8.290 nan 0.000 0.406 239 G N -1.503 107.150 108.800 -0.245 0.000 2.157 239 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.248 239 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.248 239 G C -0.267 174.272 174.900 -0.602 0.000 0.979 239 G CA -0.288 44.570 45.100 -0.403 0.000 0.650 239 G HN 0.374 nan 8.290 nan 0.000 0.529 240 Y N 0.077 120.028 120.300 -0.582 0.000 2.300 240 Y HA 0.533 5.083 4.550 -0.001 0.000 0.328 240 Y C 0.895 176.109 175.900 -1.143 0.000 1.270 240 Y CA -0.508 57.030 58.100 -0.935 0.000 1.352 240 Y CB 0.820 38.453 38.460 -1.379 0.000 1.286 240 Y HN 0.135 nan 8.280 nan 0.000 0.536 241 K N 2.466 122.465 120.400 -0.667 0.000 2.250 241 K HA 0.212 4.531 4.320 -0.001 0.000 0.285 241 K C -1.476 174.744 176.600 -0.635 0.000 1.097 241 K CA -0.196 55.766 56.287 -0.541 0.000 0.913 241 K CB -0.011 32.319 32.500 -0.283 0.000 1.179 241 K HN 0.496 nan 8.250 nan 0.000 0.462 242 W N 4.512 125.618 121.300 -0.324 0.000 2.086 242 W HA 0.273 4.933 4.660 -0.001 0.000 0.355 242 W C -1.491 174.865 176.519 -0.271 0.000 1.313 242 W CA -1.967 55.088 57.345 -0.483 0.000 1.358 242 W CB -0.149 28.803 29.460 -0.847 0.000 1.166 242 W HN 0.496 nan 8.180 nan 0.000 0.630 243 P HA -0.125 nan 4.420 nan 0.000 0.274 243 P C 0.902 178.260 177.300 0.096 0.000 1.264 243 P CA -0.047 63.048 63.100 -0.007 0.000 0.795 243 P CB 0.455 31.994 31.700 -0.269 0.000 1.064 244 E N 1.220 121.486 120.200 0.111 0.000 2.150 244 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 244 E C 0.468 177.150 176.600 0.137 0.000 0.985 244 E CA 1.191 57.660 56.400 0.114 0.000 0.814 244 E CB -0.296 29.466 29.700 0.104 0.000 0.752 244 E HN 0.401 nan 8.360 nan 0.000 0.466 245 N N -0.237 118.569 118.700 0.177 0.000 2.320 245 N HA -0.035 4.705 4.740 -0.001 0.000 0.237 245 N C -0.780 174.836 175.510 0.177 0.000 1.129 245 N CA -0.242 52.901 53.050 0.155 0.000 0.854 245 N CB -0.288 38.290 38.487 0.151 0.000 1.083 245 N HN 0.123 nan 8.380 nan 0.000 0.504 246 W N 2.764 124.043 121.300 -0.035 0.000 2.781 246 W HA 0.413 5.073 4.660 -0.001 0.000 0.333 246 W C -1.636 174.836 176.519 -0.078 0.000 1.047 246 W CA -1.181 56.097 57.345 -0.111 0.000 1.236 246 W CB 1.225 30.580 29.460 -0.175 0.000 1.394 246 W HN 0.101 nan 8.180 nan 0.000 0.466 247 D N 3.238 123.852 120.400 0.358 0.000 2.671 247 D HA 0.285 4.925 4.640 -0.001 0.000 0.232 247 D C -1.083 175.314 176.300 0.162 0.000 1.114 247 D CA -0.520 53.598 54.000 0.198 0.000 0.858 247 D CB 2.427 43.269 40.800 0.069 0.000 1.544 247 D HN 0.316 nan 8.370 nan 0.000 0.471 248 E N 0.835 121.118 120.200 0.138 0.000 2.200 248 E HA 0.358 4.708 4.350 -0.001 0.000 0.283 248 E C -0.100 176.580 176.600 0.134 0.000 1.015 248 E CA -0.509 55.991 56.400 0.167 0.000 0.819 248 E CB 1.864 31.722 29.700 0.264 0.000 1.081 248 E HN 0.409 nan 8.360 nan 0.000 0.397 249 R N 2.003 122.531 120.500 0.046 0.000 2.905 249 R HA 0.602 4.942 4.340 -0.001 0.000 0.260 249 R C -2.856 173.262 176.300 -0.304 0.000 1.086 249 R CA -2.352 53.712 56.100 -0.060 0.000 0.978 249 R CB 0.186 30.320 30.300 -0.278 0.000 1.215 249 R HN 0.135 nan 8.270 nan 0.000 0.480 250 P HA -0.051 nan 4.420 nan 0.000 0.271 250 P C -0.701 176.434 177.300 -0.275 0.000 1.238 250 P CA -0.240 62.492 63.100 -0.612 0.000 0.794 250 P CB 0.384 31.971 31.700 -0.188 0.000 0.959 251 N N 0.479 119.037 118.700 -0.236 0.000 2.441 251 N HA 0.015 4.755 4.740 -0.001 0.000 0.251 251 N C -0.507 175.037 175.510 0.058 0.000 1.242 251 N CA -0.042 52.983 53.050 -0.041 0.000 0.898 251 N CB -0.208 38.292 38.487 0.022 0.000 1.100 251 N HN 0.227 nan 8.380 nan 0.000 0.443 252 L N 3.411 124.614 121.223 -0.032 0.000 2.485 252 L HA 0.069 4.409 4.340 -0.001 0.000 0.275 252 L C 1.105 177.928 176.870 -0.078 0.000 1.207 252 L CA 0.350 54.984 54.840 -0.344 0.000 0.855 252 L CB 0.675 42.356 42.059 -0.630 0.000 1.114 252 L HN 0.501 nan 8.230 nan 0.000 0.485 253 V N 2.056 121.893 119.914 -0.127 0.000 3.359 253 V HA 0.472 4.592 4.120 -0.001 0.000 0.245 253 V C 0.481 176.569 176.094 -0.009 0.000 1.247 253 V CA 0.466 62.769 62.300 0.005 0.000 1.145 253 V CB -0.248 31.570 31.823 -0.008 0.000 0.906 253 V HN 1.040 nan 8.190 nan 0.000 0.464 254 R N -1.018 119.445 120.500 -0.062 0.000 2.752 254 R HA 0.727 5.067 4.340 -0.001 0.000 0.277 254 R C -2.581 173.743 176.300 0.040 0.000 1.024 254 R CA -0.162 55.916 56.100 -0.036 0.000 0.866 254 R CB 2.118 32.378 30.300 -0.066 0.000 1.278 254 R HN 0.029 nan 8.270 nan 0.000 0.473 255 V N 0.998 120.970 119.914 0.096 0.000 3.147 255 V HA 0.423 4.543 4.120 -0.001 0.000 0.306 255 V C -1.391 174.853 176.094 0.251 0.000 1.209 255 V CA -0.176 62.228 62.300 0.173 0.000 1.023 255 V CB 2.398 34.276 31.823 0.093 0.000 1.059 255 V HN 1.064 nan 8.190 nan 0.000 0.435 256 D N -0.116 120.483 120.400 0.332 0.000 2.989 256 D HA 0.288 4.928 4.640 -0.001 0.000 0.284 256 D C 0.912 177.391 176.300 0.299 0.000 1.212 256 D CA 0.524 54.691 54.000 0.278 0.000 1.055 256 D CB 0.364 41.315 40.800 0.252 0.000 1.351 256 D HN 0.383 nan 8.370 nan 0.000 0.611 257 T N -0.573 114.089 114.554 0.180 0.000 2.737 257 T HA -0.127 4.223 4.350 -0.001 0.000 0.269 257 T C 0.814 175.529 174.700 0.025 0.000 1.040 257 T CA 1.977 64.130 62.100 0.088 0.000 1.142 257 T CB -0.259 68.634 68.868 0.042 0.000 0.861 257 T HN 0.590 nan 8.240 nan 0.000 0.456 258 E N -0.506 119.756 120.200 0.102 0.000 2.633 258 E HA 0.180 4.529 4.350 -0.001 0.000 0.222 258 E C -0.176 176.539 176.600 0.191 0.000 0.899 258 E CA -0.298 56.139 56.400 0.061 0.000 1.292 258 E CB 0.527 30.232 29.700 0.007 0.000 1.257 258 E HN 0.294 nan 8.360 nan 0.000 0.626 259 N N 1.404 120.210 118.700 0.178 0.000 2.370 259 N HA 0.498 5.237 4.740 -0.001 0.000 0.303 259 N C -1.050 174.402 175.510 -0.097 0.000 1.103 259 N CA -0.266 52.779 53.050 -0.007 0.000 0.848 259 N CB 2.129 40.523 38.487 -0.156 0.000 1.235 259 N HN 0.013 nan 8.380 nan 0.000 0.496 260 A N 1.921 124.592 122.820 -0.247 0.000 2.304 260 A HA 0.608 4.927 4.320 -0.001 0.000 0.323 260 A C -1.339 175.865 177.584 -0.634 0.000 1.195 260 A CA -0.474 51.339 52.037 -0.373 0.000 0.826 260 A CB 0.200 19.010 19.000 -0.317 0.000 1.184 260 A HN 0.577 nan 8.150 nan 0.000 0.496 261 Y N 0.974 121.050 120.300 -0.374 0.000 2.387 261 Y HA 0.647 5.197 4.550 -0.001 0.000 0.336 261 Y C -0.282 175.300 175.900 -0.530 0.000 1.067 261 Y CA -0.536 57.420 58.100 -0.240 0.000 1.114 261 Y CB 1.293 39.694 38.460 -0.099 0.000 1.208 261 Y HN 0.600 nan 8.280 nan 0.000 0.458 262 F N -0.559 119.442 119.950 0.084 0.000 2.594 262 F HA 0.597 5.124 4.527 -0.001 0.000 0.335 262 F C 1.133 176.945 175.800 0.021 0.000 1.058 262 F CA -1.109 56.899 58.000 0.013 0.000 0.981 262 F CB 1.414 40.387 39.000 -0.045 0.000 1.289 262 F HN 0.558 nan 8.300 nan 0.000 0.490 263 A N 0.038 122.969 122.820 0.184 0.000 2.121 263 A HA -0.126 4.194 4.320 -0.001 0.000 0.218 263 A C 1.312 178.946 177.584 0.084 0.000 1.154 263 A CA 1.642 53.733 52.037 0.089 0.000 0.679 263 A CB -0.903 18.121 19.000 0.040 0.000 0.795 263 A HN 0.740 nan 8.150 nan 0.000 0.458 264 D N -2.348 118.113 120.400 0.101 0.000 2.358 264 D HA 0.307 4.947 4.640 -0.001 0.000 0.224 264 D C 1.119 177.470 176.300 0.084 0.000 1.123 264 D CA 0.623 54.666 54.000 0.071 0.000 0.833 264 D CB -0.561 40.266 40.800 0.045 0.000 0.946 264 D HN 0.591 nan 8.370 nan 0.000 0.505 265 G N 0.320 109.191 108.800 0.118 0.000 2.267 265 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.257 265 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.257 265 G C 0.636 175.627 174.900 0.152 0.000 0.998 265 G CA 0.489 45.663 45.100 0.124 0.000 0.620 265 G HN 0.652 nan 8.290 nan 0.000 0.529 266 S N -0.351 115.433 115.700 0.141 0.000 2.580 266 S HA 0.546 5.015 4.470 -0.001 0.000 0.261 266 S C 0.366 175.102 174.600 0.226 0.000 1.366 266 S CA 0.798 59.070 58.200 0.120 0.000 0.996 266 S CB 1.697 64.892 63.200 -0.008 0.000 0.902 266 S HN 2.105 nan 8.310 nan 0.000 0.566 267 S N -0.522 115.252 115.700 0.124 0.000 2.567 267 S HA 0.642 5.112 4.470 -0.001 0.000 0.270 267 S C -1.800 172.786 174.600 -0.023 0.000 1.152 267 S CA -0.716 57.491 58.200 0.011 0.000 0.835 267 S CB 1.823 64.959 63.200 -0.106 0.000 1.115 267 S HN 0.975 nan 8.310 nan 0.000 0.459 268 E N 0.743 120.896 120.200 -0.077 0.000 2.388 268 E HA 0.336 4.686 4.350 -0.001 0.000 0.281 268 E C -1.994 174.585 176.600 -0.036 0.000 1.046 268 E CA -0.698 55.687 56.400 -0.025 0.000 0.825 268 E CB 1.275 30.989 29.700 0.023 0.000 1.243 268 E HN 0.557 nan 8.360 nan 0.000 0.438 269 K N 2.371 122.765 120.400 -0.011 0.000 2.276 269 K HA 0.436 4.755 4.320 -0.001 0.000 0.283 269 K C -1.343 175.284 176.600 0.045 0.000 1.044 269 K CA -0.231 56.066 56.287 0.017 0.000 0.944 269 K CB 1.090 33.597 32.500 0.012 0.000 1.012 269 K HN 0.327 nan 8.250 nan 0.000 0.472 270 V N 4.033 124.008 119.914 0.102 0.000 2.789 270 V HA 0.151 4.271 4.120 -0.001 0.000 0.311 270 V C 0.237 176.459 176.094 0.214 0.000 1.073 270 V CA -0.572 61.809 62.300 0.135 0.000 0.921 270 V CB 2.002 33.891 31.823 0.110 0.000 1.009 270 V HN 0.835 nan 8.190 nan 0.000 0.426 271 D N 2.347 122.839 120.400 0.153 0.000 2.323 271 D HA 0.346 4.986 4.640 -0.001 0.000 0.218 271 D C 0.358 176.784 176.300 0.210 0.000 0.973 271 D CA 0.995 55.073 54.000 0.130 0.000 0.890 271 D CB 1.297 42.155 40.800 0.097 0.000 1.011 271 D HN 0.626 nan 8.370 nan 0.000 0.499 272 A N 0.522 123.455 122.820 0.188 0.000 2.488 272 A HA 0.622 4.942 4.320 -0.001 0.000 0.298 272 A C -1.189 176.354 177.584 -0.068 0.000 1.044 272 A CA -0.555 51.566 52.037 0.141 0.000 0.693 272 A CB 1.267 20.340 19.000 0.121 0.000 1.272 272 A HN 0.008 nan 8.150 nan 0.000 0.402 273 I N 2.551 123.029 120.570 -0.154 0.000 2.378 273 I HA 0.420 4.589 4.170 -0.001 0.000 0.291 273 I C -0.675 175.262 176.117 -0.299 0.000 0.992 273 I CA -0.325 60.784 61.300 -0.318 0.000 1.154 273 I CB 1.615 39.314 38.000 -0.503 0.000 1.315 273 I HN 0.473 nan 8.210 nan 0.000 0.448 274 I N 7.084 127.456 120.570 -0.330 0.000 2.354 274 I HA 0.297 4.467 4.170 -0.001 0.000 0.286 274 I C -0.368 175.569 176.117 -0.299 0.000 1.007 274 I CA -0.600 60.512 61.300 -0.313 0.000 1.167 274 I CB 1.256 39.003 38.000 -0.422 0.000 1.320 274 I HN 0.360 nan 8.210 nan 0.000 0.458 275 L N 6.215 127.285 121.223 -0.255 0.000 2.369 275 L HA 0.157 4.497 4.340 -0.001 0.000 0.279 275 L C -0.019 176.571 176.870 -0.467 0.000 1.108 275 L CA -0.096 54.596 54.840 -0.247 0.000 0.852 275 L CB 0.439 42.446 42.059 -0.088 0.000 1.169 275 L HN 0.722 nan 8.230 nan 0.000 0.452 276 C N 1.365 120.465 119.300 -0.333 0.000 2.508 276 C HA 0.154 4.614 4.460 -0.001 0.000 0.330 276 C C 1.675 176.567 174.990 -0.162 0.000 1.435 276 C CA -0.375 58.447 59.018 -0.327 0.000 1.712 276 C CB -1.342 26.265 27.740 -0.220 0.000 2.741 276 C HN 0.877 nan 8.230 nan 0.000 0.562 277 T N -2.007 112.460 114.554 -0.143 0.000 3.163 277 T HA 0.481 4.831 4.350 -0.001 0.000 0.252 277 T C 1.015 175.854 174.700 0.233 0.000 1.056 277 T CA 0.630 62.796 62.100 0.111 0.000 0.947 277 T CB 0.202 69.158 68.868 0.145 0.000 1.016 277 T HN 1.036 nan 8.240 nan 0.000 0.554 278 G N 0.732 109.577 108.800 0.075 0.000 2.698 278 G HA2 -0.018 3.942 3.960 -0.001 0.000 0.225 278 G HA3 -0.018 3.942 3.960 -0.001 0.000 0.225 278 G C -1.144 173.653 174.900 -0.172 0.000 1.345 278 G CA -0.883 44.260 45.100 0.071 0.000 0.871 278 G HN 0.411 nan 8.290 nan 0.000 0.540 279 Y N -0.692 119.829 120.300 0.368 0.000 2.633 279 Y HA 0.742 5.292 4.550 -0.001 0.000 0.339 279 Y C 1.018 177.033 175.900 0.192 0.000 1.045 279 Y CA -0.577 57.672 58.100 0.248 0.000 1.098 279 Y CB 1.729 40.347 38.460 0.264 0.000 1.296 279 Y HN 0.799 nan 8.280 nan 0.000 0.494 280 I N -1.340 119.382 120.570 0.254 0.000 2.648 280 I HA 0.553 4.723 4.170 -0.001 0.000 0.304 280 I C -1.052 175.122 176.117 0.095 0.000 1.009 280 I CA -0.992 60.413 61.300 0.175 0.000 1.114 280 I CB 1.730 39.790 38.000 0.100 0.000 1.293 280 I HN 0.555 nan 8.210 nan 0.000 0.449 281 H N 3.472 122.520 119.070 -0.036 0.000 2.878 281 H HA 0.340 4.896 4.556 -0.001 0.000 0.290 281 H C -1.033 174.080 175.328 -0.358 0.000 1.065 281 H CA 0.570 56.488 56.048 -0.217 0.000 1.477 281 H CB -0.182 29.524 29.762 -0.094 0.000 1.484 281 H HN 0.559 nan 8.280 nan 0.000 0.504 282 H N 3.660 122.272 119.070 -0.762 0.000 2.924 282 H HA 0.276 4.832 4.556 -0.000 0.000 0.333 282 H C -1.669 173.166 175.328 -0.821 0.000 0.979 282 H CA -1.010 54.715 56.048 -0.539 0.000 1.326 282 H CB 0.049 29.652 29.762 -0.264 0.000 1.600 282 H HN 0.419 nan 8.280 nan 0.000 0.520 283 F N 7.206 126.822 119.950 -0.556 0.000 2.451 283 F HA 0.312 4.838 4.527 -0.000 0.000 0.367 283 F C -1.788 173.423 175.800 -0.983 0.000 1.100 283 F CA -2.092 55.406 58.000 -0.838 0.000 1.171 283 F CB 1.669 40.234 39.000 -0.725 0.000 1.405 283 F HN 0.478 nan 8.300 nan 0.000 0.482 284 P HA -0.056 nan 4.420 nan 0.000 0.245 284 P C 0.688 177.860 177.300 -0.213 0.000 1.212 284 P CA 0.674 63.509 63.100 -0.442 0.000 0.774 284 P CB -0.270 31.295 31.700 -0.225 0.000 0.999 285 F N -2.556 117.399 119.950 0.008 0.000 2.664 285 F HA 0.422 4.949 4.527 -0.001 0.000 0.303 285 F C 0.220 176.106 175.800 0.142 0.000 1.092 285 F CA -0.892 57.148 58.000 0.068 0.000 1.305 285 F CB -0.485 38.547 39.000 0.053 0.000 1.054 285 F HN -0.323 nan 8.300 nan 0.000 0.565 286 L N 1.807 122.930 121.223 -0.166 0.000 2.329 286 L HA 0.429 4.769 4.340 -0.001 0.000 0.279 286 L C -0.337 176.514 176.870 -0.033 0.000 1.014 286 L CA -1.016 53.769 54.840 -0.092 0.000 0.814 286 L CB 1.002 42.873 42.059 -0.313 0.000 1.257 286 L HN 0.010 nan 8.230 nan 0.000 0.424 287 N N 1.075 119.800 118.700 0.043 0.000 2.408 287 N HA 0.078 4.818 4.740 -0.001 0.000 0.260 287 N C 0.545 176.051 175.510 -0.007 0.000 1.242 287 N CA -0.450 52.628 53.050 0.046 0.000 0.959 287 N CB 0.621 39.174 38.487 0.110 0.000 1.201 287 N HN 0.474 nan 8.380 nan 0.000 0.511 288 D N 0.063 120.478 120.400 0.025 0.000 2.228 288 D HA -0.165 4.475 4.640 -0.001 0.000 0.203 288 D C 1.083 177.435 176.300 0.087 0.000 0.988 288 D CA 1.055 55.082 54.000 0.044 0.000 0.864 288 D CB -0.065 40.766 40.800 0.052 0.000 0.928 288 D HN 0.600 nan 8.370 nan 0.000 0.469 289 D N -0.330 120.117 120.400 0.079 0.000 2.277 289 D HA -0.112 4.528 4.640 -0.001 0.000 0.208 289 D C 1.912 178.337 176.300 0.209 0.000 0.962 289 D CA 0.400 54.482 54.000 0.138 0.000 0.865 289 D CB -0.288 40.572 40.800 0.099 0.000 0.939 289 D HN 0.293 nan 8.370 nan 0.000 0.510 290 L N -0.786 120.384 121.223 -0.087 0.000 2.701 290 L HA 0.223 4.563 4.340 -0.001 0.000 0.238 290 L C 1.175 177.414 176.870 -1.052 0.000 1.106 290 L CA -0.401 54.053 54.840 -0.643 0.000 0.898 290 L CB 0.543 42.096 42.059 -0.844 0.000 1.188 290 L HN -0.164 nan 8.230 nan 0.000 0.508 291 R N 1.596 121.798 120.500 -0.497 0.000 2.254 291 R HA 0.332 4.672 4.340 -0.001 0.000 0.318 291 R C -0.722 175.354 176.300 -0.373 0.000 1.031 291 R CA -0.632 55.199 56.100 -0.448 0.000 0.905 291 R CB 1.149 31.350 30.300 -0.166 0.000 1.050 291 R HN -0.069 nan 8.270 nan 0.000 0.456 292 L N 5.480 126.377 121.223 -0.543 0.000 2.331 292 L HA 0.321 4.660 4.340 -0.001 0.000 0.278 292 L C -1.289 175.591 176.870 0.016 0.000 1.106 292 L CA 0.045 54.700 54.840 -0.308 0.000 0.824 292 L CB 1.551 43.125 42.059 -0.809 0.000 1.142 292 L HN 0.394 nan 8.230 nan 0.000 0.443 293 V N 4.973 124.915 119.914 0.047 0.000 2.443 293 V HA 0.732 4.852 4.120 -0.001 0.000 0.293 293 V C -0.042 176.011 176.094 -0.069 0.000 1.021 293 V CA -0.257 62.059 62.300 0.027 0.000 0.848 293 V CB 1.229 33.081 31.823 0.049 0.000 0.998 293 V HN 0.951 nan 8.190 nan 0.000 0.424 294 T N 3.545 117.995 114.554 -0.174 0.000 2.786 294 T HA 0.373 4.723 4.350 -0.001 0.000 0.316 294 T C -1.390 173.134 174.700 -0.293 0.000 1.503 294 T CA -0.692 61.250 62.100 -0.264 0.000 1.019 294 T CB 1.769 70.407 68.868 -0.383 0.000 1.415 294 T HN 0.819 nan 8.240 nan 0.000 0.496 295 N N 2.079 120.670 118.700 -0.182 0.000 2.478 295 N HA 0.283 5.022 4.740 -0.001 0.000 0.275 295 N C -0.486 174.994 175.510 -0.051 0.000 1.221 295 N CA -0.605 52.399 53.050 -0.078 0.000 0.979 295 N CB 0.353 38.821 38.487 -0.033 0.000 1.202 295 N HN 0.531 nan 8.380 nan 0.000 0.564 296 N N 0.025 118.802 118.700 0.129 0.000 2.406 296 N HA 0.067 4.806 4.740 -0.001 0.000 0.265 296 N C -0.696 174.925 175.510 0.185 0.000 1.203 296 N CA -0.069 53.124 53.050 0.238 0.000 0.945 296 N CB -0.197 38.530 38.487 0.400 0.000 1.165 296 N HN 0.582 nan 8.380 nan 0.000 0.485 297 R N 1.779 122.365 120.500 0.143 0.000 2.795 297 R HA 0.357 4.697 4.340 -0.001 0.000 0.268 297 R C 0.417 176.850 176.300 0.221 0.000 1.041 297 R CA -0.887 55.314 56.100 0.168 0.000 0.927 297 R CB 0.472 30.838 30.300 0.111 0.000 1.235 297 R HN 0.150 nan 8.270 nan 0.000 0.463 298 L N -0.507 120.887 121.223 0.285 0.000 2.156 298 L HA 0.114 4.454 4.340 -0.001 0.000 0.208 298 L C 0.489 177.627 176.870 0.446 0.000 1.095 298 L CA 1.093 56.174 54.840 0.401 0.000 0.770 298 L CB 0.029 42.356 42.059 0.448 0.000 0.914 298 L HN 0.458 nan 8.230 nan 0.000 0.439 299 W N 1.801 123.173 121.300 0.119 0.000 2.492 299 W HA 0.314 4.973 4.660 -0.001 0.000 0.287 299 W C -2.800 173.731 176.519 0.020 0.000 1.008 299 W CA -1.930 55.461 57.345 0.077 0.000 1.557 299 W CB 1.180 30.753 29.460 0.188 0.000 1.419 299 W HN -0.191 nan 8.180 nan 0.000 0.408 300 P HA 0.015 nan 4.420 nan 0.000 0.269 300 P C -0.544 176.489 177.300 -0.445 0.000 1.215 300 P CA -0.006 62.894 63.100 -0.333 0.000 0.780 300 P CB 1.008 32.492 31.700 -0.360 0.000 0.898 301 L N 3.028 124.137 121.223 -0.189 0.000 2.334 301 L HA 0.417 4.757 4.340 -0.001 0.000 0.275 301 L C 0.730 177.537 176.870 -0.105 0.000 1.036 301 L CA 0.211 55.000 54.840 -0.085 0.000 0.807 301 L CB 0.222 42.291 42.059 0.017 0.000 1.231 301 L HN 0.454 nan 8.230 nan 0.000 0.438 302 N N 1.232 119.880 118.700 -0.087 0.000 2.993 302 N HA -0.157 4.583 4.740 -0.001 0.000 0.207 302 N C -1.303 174.143 175.510 -0.107 0.000 0.916 302 N CA 0.993 53.930 53.050 -0.189 0.000 1.033 302 N CB -1.108 37.161 38.487 -0.363 0.000 1.028 302 N HN 0.420 nan 8.380 nan 0.000 0.565 303 L N 1.355 122.546 121.223 -0.053 0.000 2.294 303 L HA 0.407 4.747 4.340 -0.001 0.000 0.283 303 L C -0.241 176.654 176.870 0.041 0.000 1.015 303 L CA -0.952 53.903 54.840 0.025 0.000 0.831 303 L CB 0.880 42.875 42.059 -0.107 0.000 1.217 303 L HN 0.106 nan 8.230 nan 0.000 0.420 304 Y N 5.516 125.852 120.300 0.060 0.000 2.436 304 Y HA 0.095 4.645 4.550 -0.000 0.000 0.336 304 Y C 0.863 176.842 175.900 0.132 0.000 1.049 304 Y CA -0.452 57.721 58.100 0.121 0.000 1.294 304 Y CB 0.348 38.893 38.460 0.141 0.000 1.179 304 Y HN 0.548 nan 8.280 nan 0.000 0.520 305 K N 4.092 124.214 120.400 -0.464 0.000 3.274 305 K HA -0.237 4.082 4.320 -0.001 0.000 0.300 305 K C 0.975 177.513 176.600 -0.103 0.000 1.230 305 K CA 1.014 57.066 56.287 -0.392 0.000 0.884 305 K CB -1.929 30.126 32.500 -0.742 0.000 1.242 305 K HN 1.414 nan 8.250 nan 0.000 0.467 306 G N -0.663 107.965 108.800 -0.287 0.000 2.179 306 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.260 306 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.260 306 G C 0.575 175.445 174.900 -0.050 0.000 0.977 306 G CA 1.282 46.115 45.100 -0.445 0.000 0.641 306 G HN 0.914 nan 8.290 nan 0.000 0.533 307 V N -1.980 118.013 119.914 0.131 0.000 3.431 307 V HA 0.556 4.675 4.120 -0.001 0.000 0.255 307 V C 0.966 177.316 176.094 0.427 0.000 1.403 307 V CA 0.931 63.420 62.300 0.316 0.000 1.101 307 V CB 0.740 32.795 31.823 0.387 0.000 0.891 307 V HN 0.509 nan 8.190 nan 0.000 0.446 308 V N 2.776 122.942 119.914 0.420 0.000 2.432 308 V HA 0.206 4.326 4.120 -0.001 0.000 0.271 308 V C 0.019 176.298 176.094 0.307 0.000 1.046 308 V CA -0.520 61.962 62.300 0.302 0.000 0.945 308 V CB 0.801 32.845 31.823 0.368 0.000 0.992 308 V HN 0.646 nan 8.190 nan 0.000 0.471 309 W N 4.845 126.175 121.300 0.049 0.000 2.381 309 W HA 0.092 4.751 4.660 -0.001 0.000 0.321 309 W C 0.815 177.347 176.519 0.022 0.000 1.407 309 W CA -0.351 57.055 57.345 0.101 0.000 1.274 309 W CB 0.649 30.202 29.460 0.155 0.000 1.310 309 W HN 0.791 nan 8.180 nan 0.000 0.551 310 E N 2.256 122.236 120.200 -0.365 0.000 2.208 310 E HA -0.198 4.152 4.350 -0.001 0.000 0.193 310 E C 1.164 177.521 176.600 -0.405 0.000 0.988 310 E CA 1.141 57.346 56.400 -0.326 0.000 0.828 310 E CB 0.264 29.795 29.700 -0.282 0.000 0.763 310 E HN 0.444 nan 8.360 nan 0.000 0.478 311 D N 0.019 119.982 120.400 -0.729 0.000 2.323 311 D HA -0.023 4.617 4.640 -0.001 0.000 0.209 311 D C 0.236 176.428 176.300 -0.179 0.000 0.973 311 D CA 0.646 54.389 54.000 -0.428 0.000 0.874 311 D CB 0.208 40.751 40.800 -0.428 0.000 0.930 311 D HN -0.037 nan 8.370 nan 0.000 0.521 312 N N -0.109 118.558 118.700 -0.055 0.000 2.664 312 N HA 0.100 4.840 4.740 -0.001 0.000 0.268 312 N C -2.647 172.909 175.510 0.076 0.000 1.222 312 N CA -1.204 51.845 53.050 -0.002 0.000 0.805 312 N CB 1.941 40.427 38.487 -0.002 0.000 1.399 312 N HN -0.253 nan 8.380 nan 0.000 0.547 313 P HA 0.138 nan 4.420 nan 0.000 0.253 313 P C 0.229 177.474 177.300 -0.092 0.000 1.281 313 P CA 0.454 63.522 63.100 -0.053 0.000 0.792 313 P CB 0.197 31.890 31.700 -0.012 0.000 1.193 314 K N -1.312 119.132 120.400 0.074 0.000 2.374 314 K HA 0.171 4.491 4.320 -0.001 0.000 0.196 314 K C -0.014 176.730 176.600 0.240 0.000 1.023 314 K CA -0.112 56.377 56.287 0.337 0.000 1.103 314 K CB 0.069 32.790 32.500 0.369 0.000 0.848 314 K HN 0.083 nan 8.250 nan 0.000 0.528 315 F N 0.641 120.450 119.950 -0.234 0.000 2.458 315 F HA 0.430 4.957 4.527 -0.001 0.000 0.336 315 F C -0.806 174.664 175.800 -0.550 0.000 1.114 315 F CA -1.075 56.723 58.000 -0.336 0.000 0.987 315 F CB 0.801 39.648 39.000 -0.255 0.000 1.130 315 F HN -0.234 nan 8.300 nan 0.000 0.458 316 F N 4.362 124.038 119.950 -0.457 0.000 2.577 316 F HA 0.516 5.042 4.527 -0.001 0.000 0.318 316 F C -1.332 174.240 175.800 -0.379 0.000 1.065 316 F CA -1.045 56.837 58.000 -0.196 0.000 0.929 316 F CB 1.692 40.603 39.000 -0.148 0.000 1.237 316 F HN 0.264 nan 8.300 nan 0.000 0.468 317 Y N 2.863 123.254 120.300 0.152 0.000 2.346 317 Y HA 0.572 5.121 4.550 -0.001 0.000 0.332 317 Y C -0.513 175.447 175.900 0.099 0.000 0.985 317 Y CA -0.845 57.294 58.100 0.066 0.000 1.112 317 Y CB 1.605 40.104 38.460 0.065 0.000 1.170 317 Y HN 0.264 nan 8.280 nan 0.000 0.447 318 I N 2.930 123.631 120.570 0.219 0.000 2.378 318 I HA 0.390 4.560 4.170 -0.001 0.000 0.291 318 I C 0.769 176.943 176.117 0.095 0.000 0.992 318 I CA -0.581 60.811 61.300 0.153 0.000 1.154 318 I CB 1.520 39.564 38.000 0.072 0.000 1.315 318 I HN 0.945 nan 8.210 nan 0.000 0.448 319 G N 5.810 114.698 108.800 0.146 0.000 2.198 319 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 319 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 319 G C 0.538 175.578 174.900 0.233 0.000 1.042 319 G CA -0.266 44.907 45.100 0.122 0.000 0.791 319 G HN 0.502 nan 8.290 nan 0.000 0.502 320 M N -0.803 118.913 119.600 0.194 0.000 2.495 320 M HA 0.211 4.691 4.480 -0.001 0.000 0.237 320 M C 1.306 177.552 176.300 -0.090 0.000 1.131 320 M CA 0.534 55.878 55.300 0.074 0.000 1.032 320 M CB -0.217 32.408 32.600 0.041 0.000 1.513 320 M HN 0.430 nan 8.290 nan 0.000 0.488 321 Q N 0.570 120.443 119.800 0.121 0.000 2.317 321 Q HA 0.135 4.475 4.340 -0.001 0.000 0.229 321 Q C -0.111 176.109 176.000 0.367 0.000 0.984 321 Q CA 0.034 55.942 55.803 0.174 0.000 0.911 321 Q CB 0.528 29.415 28.738 0.249 0.000 1.217 321 Q HN 0.033 nan 8.270 nan 0.000 0.501 322 D N 0.487 121.112 120.400 0.375 0.000 2.382 322 D HA 0.015 4.654 4.640 -0.001 0.000 0.240 322 D C -0.942 175.641 176.300 0.472 0.000 1.146 322 D CA 0.181 54.474 54.000 0.488 0.000 0.897 322 D CB 0.663 41.699 40.800 0.392 0.000 1.197 322 D HN 0.268 nan 8.370 nan 0.000 0.432 323 Q N 2.350 122.389 119.800 0.400 0.000 2.394 323 Q HA 0.263 4.602 4.340 -0.001 0.000 0.259 323 Q C -0.193 175.837 176.000 0.051 0.000 1.021 323 Q CA -0.554 55.452 55.803 0.339 0.000 0.805 323 Q CB 1.387 30.384 28.738 0.431 0.000 1.226 323 Q HN 0.612 nan 8.270 nan 0.000 0.476 324 W N 0.851 122.298 121.300 0.245 0.000 2.720 324 W HA 0.103 4.763 4.660 -0.001 0.000 0.301 324 W C 0.097 176.640 176.519 0.041 0.000 1.097 324 W CA 0.041 57.389 57.345 0.005 0.000 1.573 324 W CB 0.070 29.459 29.460 -0.118 0.000 1.160 324 W HN 0.499 nan 8.180 nan 0.000 0.520 325 Y N 1.721 122.260 120.300 0.400 0.000 2.426 325 Y HA 0.078 4.628 4.550 -0.000 0.000 0.344 325 Y C 1.480 177.463 175.900 0.138 0.000 1.256 325 Y CA 0.705 59.004 58.100 0.331 0.000 1.451 325 Y CB 0.670 39.323 38.460 0.323 0.000 1.342 325 Y HN -0.068 nan 8.280 nan 0.000 0.600 326 S N 0.046 115.784 115.700 0.063 0.000 4.002 326 S HA 0.104 4.574 4.470 -0.001 0.000 0.167 326 S C 1.282 175.461 174.600 -0.701 0.000 0.914 326 S CA -0.222 57.818 58.200 -0.268 0.000 1.110 326 S CB -0.229 62.913 63.200 -0.097 0.000 1.714 326 S HN 0.365 nan 8.310 nan 0.000 0.858 327 F N 5.099 124.751 119.950 -0.497 0.000 2.091 327 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 327 F C 2.298 177.989 175.800 -0.181 0.000 1.103 327 F CA 1.716 59.505 58.000 -0.352 0.000 1.228 327 F CB -1.591 37.276 39.000 -0.222 0.000 0.984 327 F HN 0.555 nan 8.300 nan 0.000 0.477 328 N N -0.183 118.568 118.700 0.084 0.000 2.446 328 N HA -0.119 4.621 4.740 -0.001 0.000 0.179 328 N C 1.582 177.108 175.510 0.027 0.000 1.054 328 N CA 0.765 53.865 53.050 0.083 0.000 0.905 328 N CB -1.003 37.492 38.487 0.014 0.000 0.973 328 N HN 0.358 nan 8.380 nan 0.000 0.448 329 M N -0.248 119.364 119.600 0.021 0.000 2.132 329 M HA -0.049 4.431 4.480 -0.001 0.000 0.263 329 M C 0.827 177.229 176.300 0.171 0.000 1.065 329 M CA 1.523 56.856 55.300 0.055 0.000 1.122 329 M CB -0.086 32.617 32.600 0.172 0.000 1.365 329 M HN -0.027 nan 8.290 nan 0.000 0.411 330 F N 1.093 121.167 119.950 0.208 0.000 2.171 330 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 330 F C 1.989 177.844 175.800 0.092 0.000 1.090 330 F CA 1.043 59.149 58.000 0.177 0.000 1.293 330 F CB -1.788 37.347 39.000 0.225 0.000 1.013 330 F HN 0.236 nan 8.300 nan 0.000 0.486 331 D N 0.305 120.807 120.400 0.170 0.000 2.117 331 D HA -0.117 4.523 4.640 -0.001 0.000 0.197 331 D C 2.396 178.536 176.300 -0.267 0.000 0.987 331 D CA 1.519 55.494 54.000 -0.041 0.000 0.829 331 D CB -0.686 39.891 40.800 -0.372 0.000 0.961 331 D HN 0.198 nan 8.370 nan 0.000 0.460 332 A N 0.629 123.207 122.820 -0.403 0.000 1.908 332 A HA -0.264 4.056 4.320 -0.001 0.000 0.218 332 A C 2.118 179.662 177.584 -0.067 0.000 1.181 332 A CA 1.617 53.434 52.037 -0.366 0.000 0.627 332 A CB -0.641 18.176 19.000 -0.305 0.000 0.818 332 A HN 0.219 nan 8.150 nan 0.000 0.445 333 Q N -0.860 118.958 119.800 0.031 0.000 2.020 333 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 333 Q C 2.491 178.589 176.000 0.163 0.000 0.982 333 Q CA 1.456 57.345 55.803 0.144 0.000 0.838 333 Q CB -0.376 28.490 28.738 0.213 0.000 0.899 333 Q HN 0.679 nan 8.270 nan 0.000 0.423 334 A N 0.353 123.266 122.820 0.155 0.000 1.933 334 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 334 A C 1.745 179.312 177.584 -0.029 0.000 1.175 334 A CA 0.860 52.927 52.037 0.049 0.000 0.628 334 A CB -0.966 18.082 19.000 0.080 0.000 0.814 334 A HN 0.554 nan 8.150 nan 0.000 0.444 335 W N -1.483 119.716 121.300 -0.169 0.000 2.388 335 W HA -0.188 4.471 4.660 -0.000 0.000 0.294 335 W C 2.167 178.601 176.519 -0.141 0.000 1.212 335 W CA 1.563 58.808 57.345 -0.167 0.000 1.271 335 W CB -0.427 28.990 29.460 -0.072 0.000 1.126 335 W HN 0.599 nan 8.180 nan 0.000 0.535 336 Y N 1.203 121.534 120.300 0.051 0.000 2.089 336 Y HA -0.198 4.351 4.550 -0.000 0.000 0.282 336 Y C 2.474 178.311 175.900 -0.106 0.000 1.139 336 Y CA 2.519 60.614 58.100 -0.009 0.000 1.123 336 Y CB -1.028 37.433 38.460 0.002 0.000 0.980 336 Y HN -0.134 nan 8.280 nan 0.000 0.493 337 A N 1.189 123.849 122.820 -0.266 0.000 1.873 337 A HA -0.300 4.020 4.320 -0.001 0.000 0.218 337 A C 2.461 179.609 177.584 -0.727 0.000 1.193 337 A CA 2.251 53.935 52.037 -0.588 0.000 0.629 337 A CB -1.088 17.593 19.000 -0.532 0.000 0.826 337 A HN 0.586 nan 8.150 nan 0.000 0.447 338 R N -0.468 119.622 120.500 -0.682 0.000 2.115 338 R HA -0.248 4.091 4.340 -0.001 0.000 0.239 338 R C 1.634 177.581 176.300 -0.589 0.000 1.133 338 R CA 2.362 57.925 56.100 -0.894 0.000 0.935 338 R CB -0.613 28.956 30.300 -1.218 0.000 0.853 338 R HN 0.465 nan 8.270 nan 0.000 0.433 339 D N -0.248 119.879 120.400 -0.455 0.000 2.178 339 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 339 D C 1.776 177.904 176.300 -0.286 0.000 0.980 339 D CA 1.322 55.144 54.000 -0.298 0.000 0.842 339 D CB -0.058 40.639 40.800 -0.172 0.000 0.948 339 D HN 0.282 nan 8.370 nan 0.000 0.472 340 V N -0.448 119.219 119.914 -0.410 0.000 2.407 340 V HA -0.106 4.014 4.120 -0.001 0.000 0.245 340 V C 2.081 178.047 176.094 -0.213 0.000 1.041 340 V CA 0.916 63.055 62.300 -0.267 0.000 1.040 340 V CB -0.449 31.238 31.823 -0.226 0.000 0.671 340 V HN 0.124 nan 8.190 nan 0.000 0.455 341 I N -0.015 120.322 120.570 -0.389 0.000 2.264 341 I HA -0.262 3.908 4.170 -0.001 0.000 0.248 341 I C 2.648 178.596 176.117 -0.282 0.000 1.111 341 I CA 2.399 63.389 61.300 -0.517 0.000 1.382 341 I CB -0.190 37.448 38.000 -0.604 0.000 1.060 341 I HN 0.307 nan 8.210 nan 0.000 0.418 342 M N -0.372 119.119 119.600 -0.182 0.000 2.659 342 M HA 0.052 4.532 4.480 -0.001 0.000 0.243 342 M C 1.508 177.782 176.300 -0.043 0.000 1.111 342 M CA 0.961 56.213 55.300 -0.080 0.000 1.070 342 M CB 0.128 32.681 32.600 -0.078 0.000 1.525 342 M HN 0.511 nan 8.290 nan 0.000 0.517 343 G N 0.473 109.247 108.800 -0.043 0.000 2.175 343 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.244 343 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.244 343 G C 0.988 175.887 174.900 -0.001 0.000 0.982 343 G CA 0.421 45.522 45.100 0.002 0.000 0.641 343 G HN 0.419 nan 8.290 nan 0.000 0.527 344 R N -0.629 119.855 120.500 -0.026 0.000 2.115 344 R HA 0.310 4.649 4.340 -0.001 0.000 0.226 344 R C 0.815 177.123 176.300 0.014 0.000 1.100 344 R CA 0.815 56.910 56.100 -0.008 0.000 0.980 344 R CB 0.025 30.311 30.300 -0.024 0.000 0.875 344 R HN 0.410 nan 8.270 nan 0.000 0.445 345 L N 1.955 123.179 121.223 0.003 0.000 2.345 345 L HA 0.403 4.743 4.340 -0.001 0.000 0.274 345 L C -2.394 174.518 176.870 0.069 0.000 0.999 345 L CA -2.281 52.590 54.840 0.053 0.000 0.849 345 L CB 1.878 43.972 42.059 0.059 0.000 1.220 345 L HN -0.165 nan 8.230 nan 0.000 0.422 346 P HA 0.240 nan 4.420 nan 0.000 0.274 346 P C -0.884 176.493 177.300 0.127 0.000 1.237 346 P CA -0.569 62.586 63.100 0.093 0.000 0.793 346 P CB 0.792 32.539 31.700 0.078 0.000 0.977 347 L N 3.209 124.498 121.223 0.110 0.000 2.343 347 L HA 0.483 4.823 4.340 -0.001 0.000 0.275 347 L C -1.541 175.344 176.870 0.025 0.000 1.056 347 L CA -1.833 53.064 54.840 0.095 0.000 0.804 347 L CB -0.387 41.715 42.059 0.072 0.000 1.203 347 L HN 0.408 nan 8.230 nan 0.000 0.440 348 P HA 0.291 nan 4.420 nan 0.000 0.302 348 P C -0.707 176.545 177.300 -0.080 0.000 1.301 348 P CA -0.501 62.570 63.100 -0.048 0.000 0.745 348 P CB 0.175 31.839 31.700 -0.061 0.000 1.331 349 S N -1.509 114.154 115.700 -0.061 0.000 2.645 349 S HA 0.197 4.666 4.470 -0.001 0.000 0.266 349 S C 1.159 175.705 174.600 -0.091 0.000 1.258 349 S CA -0.706 57.459 58.200 -0.057 0.000 0.990 349 S CB 0.929 64.111 63.200 -0.030 0.000 0.967 349 S HN 0.432 nan 8.310 nan 0.000 0.556 350 K N 0.482 120.835 120.400 -0.078 0.000 2.152 350 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 350 K C 1.940 178.497 176.600 -0.071 0.000 1.048 350 K CA 1.459 57.692 56.287 -0.091 0.000 0.933 350 K CB -0.167 32.288 32.500 -0.076 0.000 0.721 350 K HN 0.709 nan 8.250 nan 0.000 0.447 351 E N 0.308 120.481 120.200 -0.046 0.000 2.028 351 E HA -0.191 4.158 4.350 -0.001 0.000 0.191 351 E C 1.858 178.453 176.600 -0.008 0.000 0.988 351 E CA 1.386 57.773 56.400 -0.022 0.000 0.799 351 E CB 0.050 29.742 29.700 -0.012 0.000 0.755 351 E HN 0.417 nan 8.360 nan 0.000 0.447 352 E N 0.474 120.665 120.200 -0.015 0.000 2.106 352 E HA -0.163 4.187 4.350 -0.001 0.000 0.192 352 E C 2.147 178.760 176.600 0.021 0.000 0.984 352 E CA 0.887 57.295 56.400 0.013 0.000 0.806 352 E CB -0.143 29.564 29.700 0.013 0.000 0.750 352 E HN 0.282 nan 8.360 nan 0.000 0.458 353 M N 0.721 120.262 119.600 -0.098 0.000 2.108 353 M HA -0.182 4.298 4.480 -0.001 0.000 0.261 353 M C 2.226 178.599 176.300 0.121 0.000 1.066 353 M CA 1.427 56.651 55.300 -0.127 0.000 1.107 353 M CB -0.196 32.195 32.600 -0.348 0.000 1.356 353 M HN -0.097 nan 8.290 nan 0.000 0.406 354 K N 0.427 120.860 120.400 0.055 0.000 2.097 354 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 354 K C 1.971 178.644 176.600 0.121 0.000 1.050 354 K CA 1.392 57.726 56.287 0.079 0.000 0.938 354 K CB -0.321 32.192 32.500 0.022 0.000 0.718 354 K HN 0.290 nan 8.250 nan 0.000 0.442 355 A N 1.149 124.031 122.820 0.103 0.000 1.877 355 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 355 A C 2.081 179.758 177.584 0.154 0.000 1.186 355 A CA 2.074 54.172 52.037 0.102 0.000 0.620 355 A CB -0.736 18.308 19.000 0.074 0.000 0.822 355 A HN 0.471 nan 8.150 nan 0.000 0.443 356 D N -0.436 120.101 120.400 0.227 0.000 2.097 356 D HA -0.106 4.533 4.640 -0.001 0.000 0.195 356 D C 1.935 178.482 176.300 0.410 0.000 0.989 356 D CA 1.630 55.825 54.000 0.325 0.000 0.827 356 D CB 0.059 41.127 40.800 0.447 0.000 0.966 356 D HN 0.352 nan 8.370 nan 0.000 0.456 357 S N 0.203 116.155 115.700 0.421 0.000 2.402 357 S HA -0.130 4.340 4.470 -0.001 0.000 0.229 357 S C 1.909 176.749 174.600 0.400 0.000 1.021 357 S CA 0.777 59.295 58.200 0.529 0.000 0.974 357 S CB -0.173 63.323 63.200 0.494 0.000 0.800 357 S HN 0.370 nan 8.310 nan 0.000 0.484 358 M N 1.567 121.312 119.600 0.243 0.000 2.132 358 M HA -0.094 4.385 4.480 -0.001 0.000 0.263 358 M C 2.152 178.495 176.300 0.071 0.000 1.065 358 M CA 1.543 56.932 55.300 0.148 0.000 1.122 358 M CB -0.372 32.285 32.600 0.096 0.000 1.365 358 M HN 0.340 nan 8.290 nan 0.000 0.411 359 A N -0.187 122.658 122.820 0.043 0.000 1.908 359 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 359 A C 1.678 179.111 177.584 -0.250 0.000 1.181 359 A CA 1.855 53.831 52.037 -0.101 0.000 0.627 359 A CB -1.512 17.410 19.000 -0.130 0.000 0.818 359 A HN 0.816 nan 8.150 nan 0.000 0.445 360 W N -0.580 120.513 121.300 -0.345 0.000 2.402 360 W HA -0.077 4.583 4.660 -0.001 0.000 0.286 360 W C 2.455 178.600 176.519 -0.623 0.000 1.221 360 W CA 1.542 58.457 57.345 -0.718 0.000 1.257 360 W CB -0.113 28.312 29.460 -1.725 0.000 1.120 360 W HN 0.344 nan 8.180 nan 0.000 0.551 361 R N 1.123 121.521 120.500 -0.171 0.000 2.090 361 R HA -0.093 4.246 4.340 -0.001 0.000 0.228 361 R C 1.635 177.925 176.300 -0.016 0.000 1.110 361 R CA 1.834 57.959 56.100 0.041 0.000 0.973 361 R CB -0.708 29.728 30.300 0.227 0.000 0.869 361 R HN 0.185 nan 8.270 nan 0.000 0.440 362 E N -0.017 120.152 120.200 -0.051 0.000 2.085 362 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 362 E C 1.728 178.267 176.600 -0.101 0.000 0.994 362 E CA 1.647 58.008 56.400 -0.064 0.000 0.801 362 E CB -0.057 29.601 29.700 -0.070 0.000 0.743 362 E HN 0.175 nan 8.360 nan 0.000 0.453 363 K N 1.198 121.513 120.400 -0.143 0.000 2.057 363 K HA -0.160 4.160 4.320 -0.001 0.000 0.206 363 K C 1.982 178.441 176.600 -0.235 0.000 1.050 363 K CA 1.253 57.445 56.287 -0.158 0.000 0.935 363 K CB 0.022 32.434 32.500 -0.148 0.000 0.715 363 K HN -0.006 nan 8.250 nan 0.000 0.439 364 E N 0.309 120.329 120.200 -0.301 0.000 2.171 364 E HA -0.220 4.130 4.350 -0.001 0.000 0.197 364 E C 1.708 178.176 176.600 -0.220 0.000 0.997 364 E CA 1.327 57.470 56.400 -0.429 0.000 0.810 364 E CB -0.049 29.539 29.700 -0.187 0.000 0.738 364 E HN 0.375 nan 8.360 nan 0.000 0.467 365 L N -0.186 120.963 121.223 -0.124 0.000 2.240 365 L HA -0.085 4.255 4.340 -0.001 0.000 0.211 365 L C 2.504 179.324 176.870 -0.083 0.000 1.106 365 L CA 0.831 55.627 54.840 -0.074 0.000 0.793 365 L CB -0.201 41.834 42.059 -0.040 0.000 0.927 365 L HN 0.081 nan 8.230 nan 0.000 0.446 366 T N 0.302 114.792 114.554 -0.107 0.000 2.849 366 T HA -0.076 4.274 4.350 -0.001 0.000 0.270 366 T C 0.732 175.368 174.700 -0.106 0.000 1.066 366 T CA 0.576 62.615 62.100 -0.101 0.000 1.130 366 T CB -0.166 68.635 68.868 -0.112 0.000 0.864 366 T HN -0.122 nan 8.240 nan 0.000 0.481 367 L N 1.851 122.992 121.223 -0.137 0.000 2.410 367 L HA 0.125 4.465 4.340 -0.001 0.000 0.273 367 L C 1.121 177.938 176.870 -0.089 0.000 1.144 367 L CA 0.354 55.113 54.840 -0.135 0.000 0.863 367 L CB 0.744 42.692 42.059 -0.185 0.000 1.140 367 L HN -0.008 nan 8.230 nan 0.000 0.463 368 V N 0.254 120.116 119.914 -0.087 0.000 2.911 368 V HA 0.146 4.266 4.120 -0.001 0.000 0.237 368 V C 0.878 176.932 176.094 -0.066 0.000 1.156 368 V CA 0.713 62.974 62.300 -0.064 0.000 1.180 368 V CB 0.167 31.954 31.823 -0.060 0.000 0.932 368 V HN 0.822 nan 8.190 nan 0.000 0.483 369 T N -1.460 113.031 114.554 -0.104 0.000 2.902 369 T HA 0.692 5.041 4.350 -0.001 0.000 0.283 369 T C 1.247 175.836 174.700 -0.184 0.000 1.009 369 T CA 0.163 62.192 62.100 -0.118 0.000 1.051 369 T CB 1.965 70.756 68.868 -0.128 0.000 0.999 369 T HN 0.326 nan 8.240 nan 0.000 0.474 370 A N 1.538 124.270 122.820 -0.146 0.000 1.940 370 A HA -0.232 4.087 4.320 -0.001 0.000 0.221 370 A C 2.211 179.368 177.584 -0.712 0.000 1.190 370 A CA 2.487 54.362 52.037 -0.271 0.000 0.647 370 A CB -1.299 17.692 19.000 -0.014 0.000 0.821 370 A HN 1.092 nan 8.150 nan 0.000 0.457 371 E N -0.111 119.737 120.200 -0.587 0.000 2.118 371 E HA -0.239 4.110 4.350 -0.001 0.000 0.195 371 E C 1.814 177.868 176.600 -0.910 0.000 0.992 371 E CA 1.698 57.539 56.400 -0.931 0.000 0.804 371 E CB -0.249 29.249 29.700 -0.337 0.000 0.741 371 E HN 0.751 nan 8.360 nan 0.000 0.458 372 E N -0.271 119.621 120.200 -0.513 0.000 2.152 372 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 372 E C 2.104 178.506 176.600 -0.329 0.000 0.983 372 E CA 1.154 57.355 56.400 -0.331 0.000 0.818 372 E CB -0.040 29.536 29.700 -0.207 0.000 0.758 372 E HN 0.416 nan 8.360 nan 0.000 0.467 373 M N 0.162 119.485 119.600 -0.462 0.000 2.062 373 M HA -0.148 4.332 4.480 -0.001 0.000 0.259 373 M C 2.453 178.487 176.300 -0.443 0.000 1.076 373 M CA 1.559 56.635 55.300 -0.373 0.000 1.122 373 M CB -0.606 31.782 32.600 -0.353 0.000 1.312 373 M HN 0.249 nan 8.290 nan 0.000 0.412 374 Y N -0.129 119.630 120.300 -0.901 0.000 2.315 374 Y HA -0.085 4.464 4.550 -0.001 0.000 0.288 374 Y C 2.058 177.932 175.900 -0.043 0.000 1.154 374 Y CA 1.378 59.119 58.100 -0.599 0.000 1.229 374 Y CB -2.183 35.714 38.460 -0.939 0.000 0.980 374 Y HN 0.116 nan 8.280 nan 0.000 0.540 375 T N 0.145 114.631 114.554 -0.112 0.000 2.904 375 T HA -0.186 4.164 4.350 -0.001 0.000 0.267 375 T C 1.448 176.240 174.700 0.153 0.000 1.059 375 T CA 1.486 63.649 62.100 0.105 0.000 1.137 375 T CB -0.654 68.198 68.868 -0.027 0.000 0.879 375 T HN 0.623 nan 8.240 nan 0.000 0.467 376 Y N 1.829 122.131 120.300 0.005 0.000 2.145 376 Y HA -0.175 4.375 4.550 -0.001 0.000 0.286 376 Y C 2.697 178.732 175.900 0.225 0.000 1.145 376 Y CA 1.672 59.824 58.100 0.087 0.000 1.148 376 Y CB -0.404 38.090 38.460 0.057 0.000 0.981 376 Y HN 0.130 nan 8.280 nan 0.000 0.507 377 Q N -0.182 119.811 119.800 0.322 0.000 2.096 377 Q HA -0.148 4.192 4.340 -0.001 0.000 0.204 377 Q C 2.429 178.463 176.000 0.057 0.000 0.982 377 Q CA 1.923 57.900 55.803 0.289 0.000 0.850 377 Q CB -0.687 28.336 28.738 0.475 0.000 0.901 377 Q HN 0.658 nan 8.270 nan 0.000 0.422 378 G N 0.370 109.179 108.800 0.014 0.000 2.418 378 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.217 378 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.217 378 G C 0.973 175.823 174.900 -0.083 0.000 1.158 378 G CA 1.018 46.026 45.100 -0.154 0.000 0.771 378 G HN 0.360 nan 8.290 nan 0.000 0.545 379 D N -0.552 119.855 120.400 0.011 0.000 2.149 379 D HA -0.143 4.497 4.640 -0.001 0.000 0.198 379 D C 1.920 178.288 176.300 0.113 0.000 0.990 379 D CA 0.973 54.993 54.000 0.033 0.000 0.839 379 D CB -0.272 40.539 40.800 0.020 0.000 0.948 379 D HN 0.401 nan 8.370 nan 0.000 0.460 380 Y N 1.530 121.804 120.300 -0.044 0.000 2.109 380 Y HA -0.136 4.414 4.550 -0.001 0.000 0.285 380 Y C 2.218 178.008 175.900 -0.184 0.000 1.131 380 Y CA 1.132 59.127 58.100 -0.176 0.000 1.121 380 Y CB -0.712 37.575 38.460 -0.290 0.000 0.987 380 Y HN -0.111 nan 8.280 nan 0.000 0.495 381 I N 0.383 120.656 120.570 -0.494 0.000 2.194 381 I HA -0.355 3.814 4.170 -0.001 0.000 0.246 381 I C 2.507 178.403 176.117 -0.368 0.000 1.093 381 I CA 1.925 62.907 61.300 -0.530 0.000 1.355 381 I CB -0.536 37.208 38.000 -0.426 0.000 1.046 381 I HN 0.293 nan 8.210 nan 0.000 0.413 382 Q N 1.365 121.003 119.800 -0.270 0.000 2.096 382 Q HA -0.257 4.083 4.340 -0.001 0.000 0.204 382 Q C 1.955 177.866 176.000 -0.149 0.000 0.982 382 Q CA 1.935 57.614 55.803 -0.205 0.000 0.850 382 Q CB -0.424 28.231 28.738 -0.138 0.000 0.901 382 Q HN 0.411 nan 8.270 nan 0.000 0.422 383 N N -0.551 118.079 118.700 -0.117 0.000 2.104 383 N HA -0.163 4.577 4.740 -0.001 0.000 0.190 383 N C 1.702 177.118 175.510 -0.158 0.000 1.024 383 N CA 1.521 54.523 53.050 -0.081 0.000 0.853 383 N CB -0.096 38.396 38.487 0.009 0.000 1.008 383 N HN 0.345 nan 8.380 nan 0.000 0.424 384 L N 1.220 122.274 121.223 -0.283 0.000 2.056 384 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 384 L C 2.433 179.233 176.870 -0.117 0.000 1.078 384 L CA 0.914 55.591 54.840 -0.271 0.000 0.749 384 L CB -0.467 41.357 42.059 -0.393 0.000 0.901 384 L HN 0.260 nan 8.230 nan 0.000 0.433 385 I N -3.649 116.850 120.570 -0.119 0.000 3.001 385 I HA -0.097 4.073 4.170 -0.001 0.000 0.268 385 I C 1.157 177.279 176.117 0.009 0.000 1.267 385 I CA 0.983 62.271 61.300 -0.020 0.000 1.472 385 I CB -0.383 37.628 38.000 0.018 0.000 1.089 385 I HN 0.083 nan 8.210 nan 0.000 0.468 386 D N 1.135 121.522 120.400 -0.022 0.000 2.355 386 D HA 0.085 4.725 4.640 -0.001 0.000 0.218 386 D C 1.940 178.261 176.300 0.035 0.000 1.004 386 D CA 0.914 54.914 54.000 -0.000 0.000 0.880 386 D CB 0.254 41.045 40.800 -0.014 0.000 0.911 386 D HN 0.474 nan 8.370 nan 0.000 0.528 387 M N -0.571 119.063 119.600 0.057 0.000 2.367 387 M HA 0.080 4.559 4.480 -0.001 0.000 0.256 387 M C 0.619 177.004 176.300 0.141 0.000 1.091 387 M CA 0.333 55.697 55.300 0.107 0.000 1.049 387 M CB 0.735 33.423 32.600 0.145 0.000 1.406 387 M HN -0.106 nan 8.290 nan 0.000 0.498 388 T N -3.176 111.468 114.554 0.151 0.000 2.888 388 T HA 0.271 4.621 4.350 -0.001 0.000 0.288 388 T C 0.152 174.962 174.700 0.182 0.000 1.063 388 T CA -0.758 61.463 62.100 0.202 0.000 1.010 388 T CB 1.581 70.640 68.868 0.318 0.000 1.214 388 T HN 0.154 nan 8.240 nan 0.000 0.533 389 D N -0.733 119.808 120.400 0.235 0.000 2.323 389 D HA -0.017 4.622 4.640 -0.001 0.000 0.239 389 D C 0.088 176.467 176.300 0.131 0.000 1.129 389 D CA -0.438 53.668 54.000 0.177 0.000 0.865 389 D CB -0.889 40.016 40.800 0.175 0.000 0.913 389 D HN 0.531 nan 8.370 nan 0.000 0.517 390 Y N 2.202 122.418 120.300 -0.141 0.000 2.810 390 Y HA 0.116 4.665 4.550 -0.001 0.000 0.332 390 Y C -1.890 173.904 175.900 -0.178 0.000 1.243 390 Y CA -1.843 55.970 58.100 -0.478 0.000 1.537 390 Y CB 0.244 38.331 38.460 -0.621 0.000 1.265 390 Y HN -0.049 nan 8.280 nan 0.000 0.572 391 P HA 0.014 nan 4.420 nan 0.000 0.267 391 P C -1.114 176.133 177.300 -0.089 0.000 1.205 391 P CA 0.060 62.998 63.100 -0.270 0.000 0.765 391 P CB 0.475 31.968 31.700 -0.346 0.000 0.828 392 S N 3.634 119.333 115.700 -0.002 0.000 2.399 392 S HA 0.488 4.958 4.470 -0.001 0.000 0.301 392 S C 0.251 174.883 174.600 0.053 0.000 1.093 392 S CA -0.677 57.532 58.200 0.016 0.000 1.077 392 S CB -0.655 62.515 63.200 -0.050 0.000 0.980 392 S HN 0.306 nan 8.310 nan 0.000 0.494 393 F N 0.347 120.301 119.950 0.007 0.000 2.284 393 F HA 0.566 5.092 4.527 -0.001 0.000 0.297 393 F C 0.440 176.263 175.800 0.038 0.000 1.215 393 F CA -1.631 56.380 58.000 0.020 0.000 1.120 393 F CB -0.008 39.017 39.000 0.041 0.000 1.426 393 F HN 0.393 nan 8.300 nan 0.000 0.514 394 D N 0.557 121.050 120.400 0.156 0.000 2.411 394 D HA 0.189 4.829 4.640 -0.001 0.000 0.225 394 D C 0.786 177.120 176.300 0.057 0.000 1.156 394 D CA 0.037 54.066 54.000 0.048 0.000 0.874 394 D CB 0.642 41.502 40.800 0.099 0.000 1.034 394 D HN 0.582 nan 8.370 nan 0.000 0.502 395 I N 5.746 126.261 120.570 -0.092 0.000 2.286 395 I HA -0.066 4.103 4.170 -0.001 0.000 0.245 395 I C -0.941 175.267 176.117 0.151 0.000 1.104 395 I CA 0.425 61.736 61.300 0.018 0.000 1.397 395 I CB -0.476 37.454 38.000 -0.117 0.000 1.072 395 I HN 0.376 nan 8.210 nan 0.000 0.417 396 P HA -0.189 nan 4.420 nan 0.000 0.215 396 P C 1.425 178.802 177.300 0.129 0.000 1.153 396 P CA 1.836 65.006 63.100 0.118 0.000 0.853 396 P CB -0.073 31.670 31.700 0.072 0.000 0.788 397 A N -1.062 121.822 122.820 0.107 0.000 2.019 397 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 397 A C 2.026 179.653 177.584 0.072 0.000 1.164 397 A CA 2.095 54.184 52.037 0.088 0.000 0.644 397 A CB -1.695 17.353 19.000 0.079 0.000 0.805 397 A HN 0.209 nan 8.150 nan 0.000 0.449 398 T N 0.348 114.974 114.554 0.119 0.000 2.942 398 T HA -0.081 4.269 4.350 -0.001 0.000 0.265 398 T C 1.710 176.410 174.700 -0.000 0.000 1.062 398 T CA 1.037 63.153 62.100 0.027 0.000 1.139 398 T CB -0.334 68.668 68.868 0.222 0.000 0.883 398 T HN 0.459 nan 8.240 nan 0.000 0.468 399 N N 1.509 120.345 118.700 0.227 0.000 2.104 399 N HA -0.072 4.667 4.740 -0.001 0.000 0.190 399 N C 1.816 177.423 175.510 0.162 0.000 1.024 399 N CA 1.035 54.270 53.050 0.309 0.000 0.853 399 N CB -0.236 38.511 38.487 0.433 0.000 1.008 399 N HN 0.181 nan 8.380 nan 0.000 0.424 400 K N 0.536 121.005 120.400 0.116 0.000 2.063 400 K HA -0.003 4.317 4.320 -0.001 0.000 0.208 400 K C 2.100 178.710 176.600 0.016 0.000 1.048 400 K CA 1.164 57.500 56.287 0.081 0.000 0.928 400 K CB -1.160 31.378 32.500 0.064 0.000 0.713 400 K HN 0.279 nan 8.250 nan 0.000 0.442 401 T N 0.754 115.256 114.554 -0.086 0.000 2.746 401 T HA -0.090 4.260 4.350 -0.001 0.000 0.267 401 T C 1.725 176.251 174.700 -0.290 0.000 1.039 401 T CA 1.165 63.127 62.100 -0.229 0.000 1.142 401 T CB -0.375 68.255 68.868 -0.397 0.000 0.866 401 T HN -0.011 nan 8.240 nan 0.000 0.444 402 F N 1.102 120.878 119.950 -0.291 0.000 2.095 402 F HA 0.013 4.540 4.527 -0.001 0.000 0.298 402 F C 2.173 177.936 175.800 -0.061 0.000 1.104 402 F CA 0.328 58.140 58.000 -0.313 0.000 1.232 402 F CB -1.032 37.340 39.000 -1.047 0.000 0.987 402 F HN 0.048 nan 8.300 nan 0.000 0.475 403 L N 0.440 121.742 121.223 0.131 0.000 2.042 403 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 403 L C 2.110 179.100 176.870 0.200 0.000 1.076 403 L CA 1.921 56.922 54.840 0.268 0.000 0.749 403 L CB -0.852 41.364 42.059 0.261 0.000 0.893 403 L HN 0.200 nan 8.230 nan 0.000 0.432 404 E N -1.434 118.815 120.200 0.081 0.000 2.077 404 E HA -0.286 4.063 4.350 -0.001 0.000 0.193 404 E C 1.830 178.354 176.600 -0.127 0.000 0.989 404 E CA 1.479 57.844 56.400 -0.059 0.000 0.800 404 E CB -0.535 29.194 29.700 0.048 0.000 0.746 404 E HN 0.723 nan 8.360 nan 0.000 0.452 405 W N 2.513 123.751 121.300 -0.104 0.000 2.338 405 W HA -0.214 4.446 4.660 -0.001 0.000 0.304 405 W C 1.890 178.448 176.519 0.064 0.000 1.212 405 W CA 1.303 58.670 57.345 0.037 0.000 1.264 405 W CB -0.078 29.368 29.460 -0.022 0.000 1.142 405 W HN -0.196 nan 8.180 nan 0.000 0.512 406 K N -0.173 120.124 120.400 -0.171 0.000 2.032 406 K HA -0.224 4.096 4.320 -0.001 0.000 0.209 406 K C 2.065 178.507 176.600 -0.262 0.000 1.048 406 K CA 2.005 58.076 56.287 -0.361 0.000 0.927 406 K CB -1.321 31.139 32.500 -0.066 0.000 0.712 406 K HN 0.443 nan 8.250 nan 0.000 0.441 407 H N -0.339 118.619 119.070 -0.187 0.000 2.290 407 H HA -0.116 4.439 4.556 -0.001 0.000 0.298 407 H C 2.185 177.465 175.328 -0.081 0.000 1.087 407 H CA 1.887 57.854 56.048 -0.135 0.000 1.291 407 H CB -0.249 29.435 29.762 -0.129 0.000 1.369 407 H HN 0.531 nan 8.280 nan 0.000 0.492 408 H N 0.483 119.569 119.070 0.026 0.000 2.426 408 H HA -0.097 4.459 4.556 -0.001 0.000 0.298 408 H C 2.352 177.637 175.328 -0.071 0.000 1.107 408 H CA 0.818 56.821 56.048 -0.075 0.000 1.298 408 H CB 0.244 29.899 29.762 -0.179 0.000 1.377 408 H HN 0.258 nan 8.280 nan 0.000 0.519 409 K N 0.893 121.216 120.400 -0.128 0.000 2.057 409 K HA -0.094 4.226 4.320 -0.001 0.000 0.206 409 K C 2.097 178.565 176.600 -0.220 0.000 1.050 409 K CA 0.952 57.003 56.287 -0.393 0.000 0.935 409 K CB 0.070 32.097 32.500 -0.789 0.000 0.715 409 K HN 0.247 nan 8.250 nan 0.000 0.439 410 K N 1.100 121.455 120.400 -0.076 0.000 2.032 410 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 410 K C 2.057 178.634 176.600 -0.039 0.000 1.048 410 K CA 1.597 57.875 56.287 -0.015 0.000 0.927 410 K CB -0.089 32.327 32.500 -0.139 0.000 0.712 410 K HN 0.212 nan 8.250 nan 0.000 0.441 411 E N 0.504 120.697 120.200 -0.011 0.000 2.021 411 E HA -0.163 4.187 4.350 -0.001 0.000 0.200 411 E C 0.675 177.272 176.600 -0.006 0.000 1.015 411 E CA 0.939 57.350 56.400 0.019 0.000 0.824 411 E CB -0.002 29.753 29.700 0.090 0.000 0.762 411 E HN 0.086 nan 8.360 nan 0.000 0.454 412 N N -0.676 118.028 118.700 0.008 0.000 2.519 412 N HA 0.051 4.790 4.740 -0.001 0.000 0.291 412 N C -0.464 175.024 175.510 -0.038 0.000 1.107 412 N CA -0.221 52.816 53.050 -0.021 0.000 0.904 412 N CB 1.422 39.931 38.487 0.036 0.000 1.500 412 N HN -0.038 nan 8.380 nan 0.000 0.510 413 I N 2.934 123.391 120.570 -0.189 0.000 3.001 413 I HA 0.098 4.267 4.170 -0.001 0.000 0.268 413 I C 1.127 177.233 176.117 -0.017 0.000 1.267 413 I CA 1.145 62.269 61.300 -0.293 0.000 1.472 413 I CB 0.145 37.721 38.000 -0.706 0.000 1.089 413 I HN 0.606 nan 8.210 nan 0.000 0.468 414 M N -0.955 118.650 119.600 0.008 0.000 2.333 414 M HA 0.230 4.710 4.480 -0.001 0.000 0.257 414 M C 1.188 177.510 176.300 0.037 0.000 1.078 414 M CA 0.592 55.930 55.300 0.062 0.000 1.005 414 M CB -0.699 32.019 32.600 0.196 0.000 1.444 414 M HN 0.406 nan 8.290 nan 0.000 0.496 415 T N -3.619 110.949 114.554 0.024 0.000 3.262 415 T HA 0.133 4.483 4.350 -0.001 0.000 0.300 415 T C 1.027 175.743 174.700 0.027 0.000 0.959 415 T CA -0.486 61.620 62.100 0.009 0.000 0.936 415 T CB -0.941 67.967 68.868 0.066 0.000 1.169 415 T HN 0.221 nan 8.240 nan 0.000 0.532 416 F N 1.884 121.786 119.950 -0.080 0.000 2.293 416 F HA 0.337 4.863 4.527 -0.001 0.000 0.300 416 F C 2.022 177.745 175.800 -0.130 0.000 1.086 416 F CA 0.078 58.091 58.000 0.022 0.000 1.375 416 F CB -0.415 38.571 39.000 -0.025 0.000 1.045 416 F HN -0.013 nan 8.300 nan 0.000 0.516 417 R N 0.644 120.401 120.500 -1.238 0.000 2.316 417 R HA -0.049 4.291 4.340 -0.001 0.000 0.202 417 R C 0.450 176.493 176.300 -0.429 0.000 1.029 417 R CA 0.776 55.988 56.100 -1.480 0.000 1.018 417 R CB -0.457 29.020 30.300 -1.372 0.000 0.888 417 R HN 0.395 nan 8.270 nan 0.000 0.471 418 D N -0.522 119.779 120.400 -0.166 0.000 2.328 418 D HA 0.041 4.681 4.640 -0.001 0.000 0.221 418 D C 0.505 176.731 176.300 -0.123 0.000 1.072 418 D CA 0.395 54.364 54.000 -0.052 0.000 0.850 418 D CB 0.293 41.035 40.800 -0.098 0.000 0.922 418 D HN 0.269 nan 8.370 nan 0.000 0.516 419 H N -0.162 118.916 119.070 0.014 0.000 2.580 419 H HA 0.520 5.075 4.556 -0.001 0.000 0.324 419 H C 0.035 175.288 175.328 -0.125 0.000 1.436 419 H CA -0.158 55.818 56.048 -0.120 0.000 1.464 419 H CB 1.490 31.079 29.762 -0.289 0.000 1.752 419 H HN -0.182 nan 8.280 nan 0.000 0.726 420 S N -0.525 114.981 115.700 -0.323 0.000 2.556 420 S HA 0.495 4.965 4.470 -0.001 0.000 0.271 420 S C -1.652 172.576 174.600 -0.620 0.000 1.135 420 S CA -0.741 57.254 58.200 -0.342 0.000 0.858 420 S CB 1.563 64.689 63.200 -0.124 0.000 1.114 420 S HN 0.449 nan 8.310 nan 0.000 0.468 421 Y N 0.228 120.550 120.300 0.037 0.000 2.638 421 Y HA 0.634 5.184 4.550 -0.000 0.000 0.339 421 Y C 0.025 175.898 175.900 -0.045 0.000 1.084 421 Y CA -1.296 56.806 58.100 0.004 0.000 1.068 421 Y CB 1.181 39.614 38.460 -0.045 0.000 1.294 421 Y HN 0.654 nan 8.280 nan 0.000 0.480 422 R N 0.796 121.377 120.500 0.134 0.000 2.368 422 R HA 0.550 4.890 4.340 -0.001 0.000 0.302 422 R C -0.239 176.072 176.300 0.018 0.000 1.002 422 R CA -0.462 55.669 56.100 0.052 0.000 0.929 422 R CB 1.454 31.783 30.300 0.048 0.000 1.073 422 R HN 0.725 nan 8.270 nan 0.000 0.464 423 S N 3.493 119.194 115.700 0.002 0.000 2.549 423 S HA 0.036 4.506 4.470 -0.001 0.000 0.286 423 S C 1.078 175.687 174.600 0.014 0.000 1.314 423 S CA -0.641 57.559 58.200 0.001 0.000 1.062 423 S CB 0.423 63.639 63.200 0.027 0.000 0.865 423 S HN 0.626 nan 8.310 nan 0.000 0.498 424 L N 4.743 125.972 121.223 0.010 0.000 2.567 424 L HA 0.155 4.494 4.340 -0.001 0.000 0.225 424 L C 1.620 178.528 176.870 0.063 0.000 1.119 424 L CA 0.732 55.601 54.840 0.049 0.000 0.871 424 L CB -0.992 41.118 42.059 0.085 0.000 1.036 424 L HN 0.703 nan 8.230 nan 0.000 0.459 425 M N -0.925 118.695 119.600 0.035 0.000 2.556 425 M HA 0.080 4.560 4.480 -0.001 0.000 0.264 425 M C 1.963 178.281 176.300 0.031 0.000 1.163 425 M CA 1.337 56.654 55.300 0.029 0.000 1.186 425 M CB -1.088 31.514 32.600 0.002 0.000 1.321 425 M HN 0.287 nan 8.290 nan 0.000 0.485 426 T N -3.742 110.832 114.554 0.033 0.000 2.969 426 T HA 0.446 4.796 4.350 -0.001 0.000 0.250 426 T C 1.515 176.232 174.700 0.028 0.000 1.021 426 T CA 0.830 62.948 62.100 0.030 0.000 1.003 426 T CB 0.548 69.437 68.868 0.034 0.000 1.040 426 T HN 0.489 nan 8.240 nan 0.000 0.492 427 G N 1.769 110.586 108.800 0.028 0.000 2.241 427 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.244 427 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.244 427 G C 0.315 175.227 174.900 0.020 0.000 0.998 427 G CA 0.102 45.218 45.100 0.025 0.000 0.621 427 G HN 0.823 nan 8.290 nan 0.000 0.519 428 T N 1.413 115.979 114.554 0.019 0.000 2.905 428 T HA 0.365 4.715 4.350 -0.001 0.000 0.299 428 T C 0.434 175.136 174.700 0.004 0.000 1.024 428 T CA 0.954 63.061 62.100 0.011 0.000 1.151 428 T CB 1.333 70.209 68.868 0.013 0.000 0.987 428 T HN 0.608 nan 8.240 nan 0.000 0.535 429 M N 3.154 122.754 119.600 -0.000 0.000 2.233 429 M HA 0.578 5.058 4.480 -0.001 0.000 0.355 429 M C -0.008 176.278 176.300 -0.023 0.000 1.191 429 M CA -0.474 54.824 55.300 -0.005 0.000 1.101 429 M CB 0.666 33.265 32.600 -0.001 0.000 1.592 429 M HN 0.732 nan 8.290 nan 0.000 0.461 430 A N 6.891 129.691 122.820 -0.033 0.000 2.440 430 A HA 0.624 4.944 4.320 -0.001 0.000 0.251 430 A C -2.432 175.125 177.584 -0.044 0.000 1.089 430 A CA -1.196 50.808 52.037 -0.055 0.000 0.779 430 A CB -0.866 18.094 19.000 -0.068 0.000 1.022 430 A HN 0.693 nan 8.150 nan 0.000 0.492 431 P HA 0.161 nan 4.420 nan 0.000 0.274 431 P C -0.406 176.877 177.300 -0.028 0.000 1.246 431 P CA -0.507 62.570 63.100 -0.038 0.000 0.795 431 P CB 0.542 32.216 31.700 -0.043 0.000 1.006 432 K N 0.759 121.142 120.400 -0.029 0.000 2.414 432 K HA -0.032 4.288 4.320 -0.001 0.000 0.272 432 K C 0.385 176.986 176.600 0.001 0.000 0.993 432 K CA 0.022 56.300 56.287 -0.015 0.000 0.964 432 K CB -0.071 32.408 32.500 -0.036 0.000 0.925 432 K HN 0.516 nan 8.250 nan 0.000 0.487 433 H N 1.509 120.532 119.070 -0.079 0.000 2.707 433 H HA 0.017 4.573 4.556 -0.000 0.000 0.359 433 H C 0.747 175.996 175.328 -0.131 0.000 1.113 433 H CA 0.271 56.210 56.048 -0.181 0.000 1.422 433 H CB 0.811 30.482 29.762 -0.152 0.000 1.443 433 H HN 0.728 nan 8.280 nan 0.000 0.591 434 H N 0.343 118.964 119.070 -0.749 0.000 2.560 434 H HA 0.114 4.669 4.556 -0.001 0.000 0.283 434 H C -0.483 174.641 175.328 -0.341 0.000 1.028 434 H CA 0.785 56.535 56.048 -0.496 0.000 1.221 434 H CB -0.098 29.385 29.762 -0.464 0.000 1.363 434 H HN 0.345 nan 8.280 nan 0.000 0.594 435 T N 0.759 115.155 114.554 -0.263 0.000 2.993 435 T HA 0.323 4.673 4.350 -0.001 0.000 0.312 435 T C -2.916 171.881 174.700 0.162 0.000 1.115 435 T CA -1.478 60.658 62.100 0.060 0.000 1.027 435 T CB 2.340 71.316 68.868 0.181 0.000 1.116 435 T HN -0.102 nan 8.240 nan 0.000 0.464 436 P HA 0.063 nan 4.420 nan 0.000 0.268 436 P C 0.098 177.459 177.300 0.102 0.000 1.205 436 P CA -0.315 62.845 63.100 0.100 0.000 0.771 436 P CB 0.605 32.327 31.700 0.037 0.000 0.858 437 W N 4.905 126.162 121.300 -0.070 0.000 2.321 437 W HA -0.213 4.447 4.660 -0.001 0.000 0.306 437 W C 1.675 178.053 176.519 -0.235 0.000 1.217 437 W CA 1.252 58.433 57.345 -0.274 0.000 1.257 437 W CB -0.659 28.517 29.460 -0.473 0.000 1.145 437 W HN 0.342 nan 8.180 nan 0.000 0.509 438 I N 0.545 120.964 120.570 -0.252 0.000 2.756 438 I HA -0.200 3.970 4.170 -0.001 0.000 0.262 438 I C 1.319 177.145 176.117 -0.486 0.000 1.225 438 I CA 1.882 62.894 61.300 -0.481 0.000 1.472 438 I CB -0.332 37.615 38.000 -0.087 0.000 1.094 438 I HN -0.073 nan 8.210 nan 0.000 0.454 439 D N 0.634 120.848 120.400 -0.309 0.000 2.423 439 D HA 0.258 4.897 4.640 -0.001 0.000 0.208 439 D C 1.104 177.307 176.300 -0.161 0.000 1.068 439 D CA 0.380 54.249 54.000 -0.217 0.000 0.860 439 D CB 0.344 41.084 40.800 -0.100 0.000 0.992 439 D HN 0.301 nan 8.370 nan 0.000 0.504 440 A N 1.531 124.283 122.820 -0.113 0.000 3.026 440 A HA 0.115 4.435 4.320 -0.001 0.000 0.272 440 A C 1.149 178.758 177.584 0.041 0.000 1.782 440 A CA -0.145 51.958 52.037 0.111 0.000 1.451 440 A CB -0.595 18.684 19.000 0.465 0.000 1.081 440 A HN 0.004 nan 8.150 nan 0.000 0.611 441 L N 0.202 121.383 121.223 -0.071 0.000 2.362 441 L HA -0.023 4.317 4.340 -0.001 0.000 0.219 441 L C 0.772 177.744 176.870 0.170 0.000 1.134 441 L CA 1.192 55.978 54.840 -0.089 0.000 0.807 441 L CB -0.461 41.492 42.059 -0.176 0.000 0.927 441 L HN 0.561 nan 8.230 nan 0.000 0.447 442 D N -0.420 120.121 120.400 0.234 0.000 2.359 442 D HA 0.051 4.691 4.640 -0.001 0.000 0.230 442 D C 0.567 177.078 176.300 0.352 0.000 1.118 442 D CA -0.272 53.894 54.000 0.277 0.000 0.844 442 D CB 1.001 41.928 40.800 0.211 0.000 1.059 442 D HN 0.164 nan 8.370 nan 0.000 0.493 443 D N 1.140 121.778 120.400 0.397 0.000 2.349 443 D HA -0.082 4.558 4.640 -0.001 0.000 0.224 443 D C 0.533 176.932 176.300 0.165 0.000 1.029 443 D CA -0.110 54.105 54.000 0.357 0.000 0.879 443 D CB -0.353 40.703 40.800 0.427 0.000 0.906 443 D HN 0.199 nan 8.370 nan 0.000 0.528 444 S N 0.471 116.277 115.700 0.177 0.000 2.576 444 S HA 0.086 4.556 4.470 -0.001 0.000 0.276 444 S C 1.292 175.983 174.600 0.151 0.000 1.339 444 S CA -0.929 57.360 58.200 0.148 0.000 1.039 444 S CB 1.332 64.623 63.200 0.151 0.000 0.902 444 S HN 0.100 nan 8.310 nan 0.000 0.516 445 L N 2.118 123.434 121.223 0.154 0.000 2.012 445 L HA -0.080 4.260 4.340 -0.001 0.000 0.210 445 L C 2.217 179.214 176.870 0.212 0.000 1.073 445 L CA 2.353 57.302 54.840 0.181 0.000 0.748 445 L CB -2.039 40.145 42.059 0.209 0.000 0.891 445 L HN 1.069 nan 8.230 nan 0.000 0.431 446 E N -0.289 120.019 120.200 0.180 0.000 2.049 446 E HA -0.256 4.094 4.350 -0.001 0.000 0.198 446 E C 2.095 178.796 176.600 0.169 0.000 1.007 446 E CA 1.695 58.190 56.400 0.158 0.000 0.809 446 E CB -0.076 29.700 29.700 0.127 0.000 0.749 446 E HN 0.652 nan 8.360 nan 0.000 0.450 447 A N 0.267 123.199 122.820 0.187 0.000 1.883 447 A HA -0.226 4.094 4.320 -0.001 0.000 0.217 447 A C 2.061 179.849 177.584 0.339 0.000 1.186 447 A CA 1.634 53.806 52.037 0.225 0.000 0.624 447 A CB -1.027 18.111 19.000 0.230 0.000 0.822 447 A HN 0.561 nan 8.150 nan 0.000 0.444 448 Y N -0.032 120.368 120.300 0.167 0.000 2.274 448 Y HA -0.062 4.487 4.550 -0.000 0.000 0.290 448 Y C 1.772 177.789 175.900 0.194 0.000 1.145 448 Y CA 1.747 59.931 58.100 0.140 0.000 1.203 448 Y CB -0.025 38.356 38.460 -0.131 0.000 0.984 448 Y HN 0.215 nan 8.280 nan 0.000 0.533 449 L N -0.603 120.763 121.223 0.238 0.000 2.554 449 L HA 0.080 4.420 4.340 -0.001 0.000 0.225 449 L C 1.400 178.328 176.870 0.097 0.000 1.104 449 L CA 0.232 55.155 54.840 0.139 0.000 0.866 449 L CB -0.330 41.839 42.059 0.183 0.000 1.047 449 L HN 0.121 nan 8.230 nan 0.000 0.468 450 S N -0.251 115.509 115.700 0.100 0.000 2.606 450 S HA -0.034 4.436 4.470 -0.001 0.000 0.257 450 S C 0.703 175.282 174.600 -0.035 0.000 1.327 450 S CA -0.116 58.098 58.200 0.023 0.000 0.984 450 S CB 0.613 63.811 63.200 -0.004 0.000 0.941 450 S HN 0.343 nan 8.310 nan 0.000 0.576 451 D N -1.221 119.122 120.400 -0.094 0.000 2.388 451 D HA 0.220 4.859 4.640 -0.001 0.000 0.221 451 D C 0.312 176.424 176.300 -0.312 0.000 1.133 451 D CA -0.427 53.483 54.000 -0.151 0.000 0.831 451 D CB -0.171 40.581 40.800 -0.081 0.000 0.962 451 D HN 0.256 nan 8.370 nan 0.000 0.502 452 K N 0.000 120.146 120.400 -0.424 0.000 2.780 452 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 452 K CA 0.000 56.017 56.287 -0.449 0.000 0.838 452 K CB 0.000 32.324 32.500 -0.293 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543