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 2xb6_1_A DATA FIRST_RESID -1 DATA SEQUENCE AXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXQYPVV DATA SEQUENCE NTNYGKIRGL RTPLXXXXLG PVEQYLGVPY ASPPTGERRF QPPEPPSSWT DATA SEQUENCE GIRNTTQFAA VcPQHLDERS LLHDMLPIWF TANLDTLMTY VQDQNEDcLY DATA SEQUENCE LNIYVPTEXX XXXXXSKKPV MVYIHGGSYM EGTGNMIDGS ILASYGNVIV DATA SEQUENCE ITINYRLGIL GFLSTGDQAA KGNYGLLDQI QALRWIEENV GAFGGDPKRV DATA SEQUENCE TIFGSGAGAS CVSLLTLSHY SEGLFQKAII QSGTALSSWA VNYQPAKYTR DATA SEQUENCE ILADKVGcNM LDTTDMVEcL RNKNYKELIQ QTITPATYHI AFGPVIDGDV DATA SEQUENCE IPDDPQILME QGEFLNYDIM LGVNQGEGLK FVDGIVDNED GVTPNDFDFS DATA SEQUENCE VSNFVDNLYG YPEGKDTLRE TIKFMYTDWA DKENPETRRK TLVALFTDHQ DATA SEQUENCE WVAPAVATAD LHAQYGSPTY FYAFYHHcQS EMKPSWADSA HGDEVPYVFG DATA SEQUENCE IPMIGPTELF ScNFSKNDVM LSAVVMTYWT NFAKTGDPNQ PVXXXXXXXX DATA SEQUENCE XXXXXXXXVA WSRYNPKDQL YLHIGLKPRV RDHYRATKVA FWLELVPHLH 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 -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.549 177.584 -0.058 0.000 1.274 -1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 -1 A CB 0.000 18.994 19.000 -0.011 0.000 0.831 45 Y N 2.374 122.669 120.300 -0.008 0.000 2.748 45 Y HA 0.481 5.033 4.550 0.004 0.000 0.359 45 Y C -2.358 173.559 175.900 0.028 0.000 1.030 45 Y CA -2.442 55.652 58.100 -0.011 0.000 1.169 45 Y CB 0.968 39.425 38.460 -0.004 0.000 1.127 45 Y HN 0.027 nan 8.280 nan 0.000 0.644 46 P HA 0.219 nan 4.420 nan 0.000 0.275 46 P C -0.473 176.994 177.300 0.278 0.000 1.228 46 P CA -0.119 63.082 63.100 0.168 0.000 0.786 46 P CB 2.398 34.193 31.700 0.159 0.000 0.927 47 V N 2.958 123.012 119.914 0.233 0.000 2.495 47 V HA 0.354 4.477 4.120 0.004 0.000 0.298 47 V C 0.171 176.342 176.094 0.129 0.000 1.031 47 V CA -0.665 61.768 62.300 0.222 0.000 0.871 47 V CB 2.148 34.062 31.823 0.152 0.000 0.988 47 V HN 0.288 nan 8.190 nan 0.000 0.432 48 V N 4.027 123.977 119.914 0.061 0.000 2.656 48 V HA 0.424 4.547 4.120 0.004 0.000 0.307 48 V C -0.013 176.001 176.094 -0.132 0.000 1.051 48 V CA -0.789 61.399 62.300 -0.186 0.000 0.893 48 V CB 2.057 33.484 31.823 -0.659 0.000 0.999 48 V HN 0.915 nan 8.190 nan 0.000 0.426 49 N N 2.918 121.524 118.700 -0.157 0.000 2.437 49 N HA 0.222 4.965 4.740 0.004 0.000 0.243 49 N C 0.103 175.509 175.510 -0.174 0.000 1.041 49 N CA -0.229 52.755 53.050 -0.110 0.000 0.940 49 N CB 1.204 39.635 38.487 -0.095 0.000 1.133 49 N HN 0.898 nan 8.380 nan 0.000 0.506 50 T N 0.888 115.379 114.554 -0.104 0.000 2.810 50 T HA 0.174 4.526 4.350 0.004 0.000 0.277 50 T C 1.055 175.635 174.700 -0.200 0.000 0.973 50 T CA -0.438 61.601 62.100 -0.102 0.000 0.949 50 T CB 0.609 69.585 68.868 0.179 0.000 1.075 50 T HN 0.471 nan 8.240 nan 0.000 0.537 51 N N -0.771 117.752 118.700 -0.295 0.000 2.550 51 N HA 0.024 4.766 4.740 0.004 0.000 0.186 51 N C 0.169 175.272 175.510 -0.678 0.000 1.110 51 N CA 0.462 53.225 53.050 -0.478 0.000 0.912 51 N CB -0.181 37.947 38.487 -0.599 0.000 0.968 51 N HN 0.558 nan 8.380 nan 0.000 0.448 52 Y N -0.216 119.892 120.300 -0.319 0.000 2.481 52 Y HA 0.362 4.914 4.550 0.004 0.000 0.247 52 Y C 1.221 176.404 175.900 -1.196 0.000 1.151 52 Y CA -0.239 57.529 58.100 -0.554 0.000 1.238 52 Y CB 1.003 39.232 38.460 -0.385 0.000 1.179 52 Y HN -0.047 nan 8.280 nan 0.000 0.524 53 G N 0.339 108.678 108.800 -0.768 0.000 2.354 53 G HA2 -0.021 3.941 3.960 0.004 0.000 0.582 53 G HA3 -0.021 3.941 3.960 0.004 0.000 0.582 53 G C -1.424 173.373 174.900 -0.171 0.000 1.316 53 G CA -1.350 43.266 45.100 -0.806 0.000 0.995 53 G HN -0.078 nan 8.290 nan 0.000 0.573 54 K N 0.138 120.641 120.400 0.172 0.000 2.205 54 K HA 0.597 4.919 4.320 0.004 0.000 0.279 54 K C 0.491 177.414 176.600 0.537 0.000 1.027 54 K CA -0.328 56.130 56.287 0.285 0.000 0.932 54 K CB 1.734 34.351 32.500 0.194 0.000 1.032 54 K HN 0.731 nan 8.250 nan 0.000 0.466 55 I N -1.229 119.589 120.570 0.414 0.000 2.693 55 I HA 0.518 4.691 4.170 0.004 0.000 0.303 55 I C -0.569 175.761 176.117 0.354 0.000 1.025 55 I CA -1.149 60.395 61.300 0.406 0.000 1.086 55 I CB 1.990 40.272 38.000 0.470 0.000 1.268 55 I HN 0.506 nan 8.210 nan 0.000 0.440 56 R N 3.540 124.223 120.500 0.306 0.000 2.387 56 R HA 0.705 5.047 4.340 0.004 0.000 0.314 56 R C -0.378 176.075 176.300 0.254 0.000 0.958 56 R CA -0.362 55.907 56.100 0.281 0.000 0.846 56 R CB 1.741 32.138 30.300 0.162 0.000 1.147 56 R HN 1.056 nan 8.270 nan 0.000 0.447 57 G N 3.454 112.357 108.800 0.172 0.000 2.971 57 G HA2 0.551 4.513 3.960 0.004 0.000 0.235 57 G HA3 0.551 4.513 3.960 0.004 0.000 0.235 57 G C -0.912 173.899 174.900 -0.147 0.000 1.351 57 G CA -0.885 44.077 45.100 -0.229 0.000 1.039 57 G HN 0.480 nan 8.290 nan 0.000 0.563 58 L N -0.740 120.318 121.223 -0.275 0.000 2.354 58 L HA 0.641 4.983 4.340 0.004 0.000 0.269 58 L C 0.042 176.768 176.870 -0.240 0.000 1.005 58 L CA -1.022 53.707 54.840 -0.186 0.000 0.819 58 L CB 2.183 44.166 42.059 -0.126 0.000 1.311 58 L HN 0.407 nan 8.230 nan 0.000 0.423 59 R N 1.082 121.440 120.500 -0.237 0.000 2.202 59 R HA 0.460 4.802 4.340 0.004 0.000 0.334 59 R C -1.152 175.067 176.300 -0.137 0.000 1.036 59 R CA -0.102 55.898 56.100 -0.167 0.000 0.878 59 R CB 0.977 31.182 30.300 -0.160 0.000 1.067 59 R HN 0.729 nan 8.270 nan 0.000 0.457 60 T N 7.605 122.112 114.554 -0.078 0.000 2.809 60 T HA 0.379 4.732 4.350 0.004 0.000 0.284 60 T C -2.521 172.169 174.700 -0.017 0.000 0.992 60 T CA -1.376 60.697 62.100 -0.046 0.000 0.957 60 T CB 1.829 70.685 68.868 -0.019 0.000 0.942 60 T HN 0.501 nan 8.240 nan 0.000 0.439 61 P HA 0.429 nan 4.420 nan 0.000 0.279 61 P C -0.811 176.491 177.300 0.002 0.000 1.252 61 P CA -0.706 62.389 63.100 -0.007 0.000 0.811 61 P CB 0.870 32.561 31.700 -0.015 0.000 1.035 68 G N 2.583 111.393 108.800 0.016 0.000 2.569 68 G HA2 0.532 4.494 3.960 0.004 0.000 0.249 68 G HA3 0.532 4.494 3.960 0.004 0.000 0.249 68 G C -2.545 172.371 174.900 0.027 0.000 1.216 68 G CA -0.821 44.289 45.100 0.017 0.000 0.845 68 G HN 0.233 nan 8.290 nan 0.000 0.568 69 P HA 0.227 nan 4.420 nan 0.000 0.269 69 P C -0.417 176.908 177.300 0.041 0.000 1.217 69 P CA -0.317 62.796 63.100 0.021 0.000 0.783 69 P CB 0.866 32.567 31.700 0.001 0.000 0.898 70 V N 1.364 121.307 119.914 0.049 0.000 2.680 70 V HA 0.250 4.373 4.120 0.004 0.000 0.309 70 V C 0.104 176.226 176.094 0.046 0.000 1.052 70 V CA -0.617 61.734 62.300 0.085 0.000 0.908 70 V CB 1.799 33.706 31.823 0.140 0.000 1.001 70 V HN 0.458 nan 8.190 nan 0.000 0.431 71 E N 3.100 123.334 120.200 0.058 0.000 2.200 71 E HA 0.398 4.750 4.350 0.004 0.000 0.283 71 E C -0.865 175.660 176.600 -0.125 0.000 1.015 71 E CA -0.348 56.021 56.400 -0.051 0.000 0.819 71 E CB 1.257 30.990 29.700 0.056 0.000 1.081 71 E HN 0.575 nan 8.360 nan 0.000 0.397 72 Q N 2.584 122.192 119.800 -0.320 0.000 2.333 72 Q HA 0.304 4.646 4.340 0.004 0.000 0.265 72 Q C -1.274 174.395 176.000 -0.552 0.000 0.989 72 Q CA -0.536 55.037 55.803 -0.384 0.000 0.842 72 Q CB 1.318 29.881 28.738 -0.293 0.000 1.262 72 Q HN 0.506 nan 8.270 nan 0.000 0.451 73 Y N 2.772 122.967 120.300 -0.175 0.000 2.402 73 Y HA 0.384 4.936 4.550 0.004 0.000 0.332 73 Y C -0.427 175.379 175.900 -0.157 0.000 0.960 73 Y CA -0.597 57.460 58.100 -0.071 0.000 1.228 73 Y CB 0.803 39.311 38.460 0.080 0.000 1.120 73 Y HN 0.377 nan 8.280 nan 0.000 0.491 74 L N 2.394 123.569 121.223 -0.079 0.000 2.317 74 L HA 0.692 5.035 4.340 0.004 0.000 0.281 74 L C 0.854 177.704 176.870 -0.033 0.000 1.024 74 L CA -0.941 53.820 54.840 -0.131 0.000 0.810 74 L CB 1.753 43.563 42.059 -0.413 0.000 1.240 74 L HN 0.897 nan 8.230 nan 0.000 0.427 75 G N 2.356 111.191 108.800 0.057 0.000 2.212 75 G HA2 -0.194 3.769 3.960 0.004 0.000 0.255 75 G HA3 -0.194 3.769 3.960 0.004 0.000 0.255 75 G C -0.200 174.795 174.900 0.159 0.000 1.062 75 G CA -0.270 44.855 45.100 0.041 0.000 0.815 75 G HN 0.358 nan 8.290 nan 0.000 0.497 76 V N 1.945 121.957 119.914 0.164 0.000 2.508 76 V HA 0.389 4.512 4.120 0.004 0.000 0.281 76 V C -1.151 174.997 176.094 0.090 0.000 1.041 76 V CA -1.092 61.279 62.300 0.117 0.000 1.016 76 V CB 1.286 33.085 31.823 -0.041 0.000 0.984 76 V HN 0.324 nan 8.190 nan 0.000 0.478 77 P HA 0.202 nan 4.420 nan 0.000 0.287 77 P C -0.654 176.414 177.300 -0.386 0.000 1.281 77 P CA -0.107 62.801 63.100 -0.320 0.000 0.781 77 P CB 0.487 32.054 31.700 -0.221 0.000 0.903 78 Y N 2.031 122.008 120.300 -0.539 0.000 2.445 78 Y HA 0.724 5.276 4.550 0.004 0.000 0.247 78 Y C 0.093 175.859 175.900 -0.223 0.000 1.129 78 Y CA -0.582 57.179 58.100 -0.564 0.000 1.251 78 Y CB 0.361 38.482 38.460 -0.566 0.000 1.176 78 Y HN 0.427 nan 8.280 nan 0.000 0.522 79 A N 0.059 122.573 122.820 -0.509 0.000 2.602 79 A HA 0.684 5.006 4.320 0.004 0.000 0.290 79 A C -0.808 176.570 177.584 -0.344 0.000 1.114 79 A CA -0.807 51.033 52.037 -0.329 0.000 0.683 79 A CB 0.726 19.521 19.000 -0.340 0.000 1.281 79 A HN 0.115 nan 8.150 nan 0.000 0.416 80 S N 1.674 117.249 115.700 -0.209 0.000 2.576 80 S HA 0.478 4.950 4.470 0.004 0.000 0.276 80 S C -2.464 172.006 174.600 -0.216 0.000 1.339 80 S CA -0.542 57.553 58.200 -0.175 0.000 1.039 80 S CB 0.203 63.348 63.200 -0.092 0.000 0.902 80 S HN 0.507 nan 8.310 nan 0.000 0.516 81 P HA 0.092 nan 4.420 nan 0.000 0.261 81 P C -2.341 174.860 177.300 -0.166 0.000 1.183 81 P CA -0.934 62.055 63.100 -0.184 0.000 0.761 81 P CB -0.273 31.357 31.700 -0.117 0.000 0.785 82 P HA 0.044 nan 4.420 nan 0.000 0.218 82 P C -0.565 176.609 177.300 -0.210 0.000 1.793 82 P CA 0.050 63.033 63.100 -0.195 0.000 0.941 82 P CB -0.382 31.190 31.700 -0.213 0.000 1.919 83 T N -3.433 111.023 114.554 -0.163 0.000 2.940 83 T HA 0.657 5.009 4.350 0.004 0.000 0.288 83 T C 0.806 175.434 174.700 -0.120 0.000 1.033 83 T CA 0.052 62.066 62.100 -0.144 0.000 1.033 83 T CB 1.904 70.714 68.868 -0.097 0.000 1.079 83 T HN 0.325 nan 8.240 nan 0.000 0.496 84 G N 1.863 110.598 108.800 -0.107 0.000 2.565 84 G HA2 -0.322 3.640 3.960 0.004 0.000 0.295 84 G HA3 -0.322 3.640 3.960 0.004 0.000 0.295 84 G C 0.851 175.701 174.900 -0.084 0.000 1.165 84 G CA 0.420 45.475 45.100 -0.075 0.000 0.977 84 G HN 0.812 nan 8.290 nan 0.000 0.546 85 E N 1.086 121.251 120.200 -0.058 0.000 2.267 85 E HA -0.122 4.231 4.350 0.004 0.000 0.197 85 E C 2.401 178.958 176.600 -0.072 0.000 0.998 85 E CA 1.249 57.622 56.400 -0.045 0.000 0.830 85 E CB -0.056 29.629 29.700 -0.025 0.000 0.751 85 E HN 0.582 nan 8.360 nan 0.000 0.491 86 R N 0.694 121.130 120.500 -0.107 0.000 2.362 86 R HA 0.134 4.476 4.340 0.004 0.000 0.227 86 R C 0.972 177.129 176.300 -0.240 0.000 0.905 86 R CA -0.277 55.740 56.100 -0.138 0.000 1.067 86 R CB 0.350 30.582 30.300 -0.113 0.000 1.078 86 R HN -0.041 nan 8.270 nan 0.000 0.516 87 R N 0.917 121.232 120.500 -0.307 0.000 2.590 87 R HA -0.077 4.265 4.340 0.004 0.000 0.274 87 R C -0.430 175.512 176.300 -0.598 0.000 1.061 87 R CA 0.236 55.988 56.100 -0.579 0.000 1.081 87 R CB 0.206 30.091 30.300 -0.691 0.000 0.984 87 R HN 0.049 nan 8.270 nan 0.000 0.448 88 F N 0.047 119.667 119.950 -0.550 0.000 3.100 88 F HA -0.289 4.240 4.527 0.004 0.000 0.284 88 F C -0.182 175.085 175.800 -0.889 0.000 0.875 88 F CA 0.891 58.299 58.000 -0.987 0.000 1.039 88 F CB -1.714 37.035 39.000 -0.417 0.000 1.111 88 F HN 0.563 nan 8.300 nan 0.000 0.575 89 Q N -0.863 118.628 119.800 -0.516 0.000 2.458 89 Q HA 0.574 4.916 4.340 0.004 0.000 0.282 89 Q C -2.352 173.626 176.000 -0.036 0.000 1.106 89 Q CA -1.994 53.717 55.803 -0.153 0.000 0.814 89 Q CB 1.729 30.423 28.738 -0.074 0.000 1.425 89 Q HN -0.165 nan 8.270 nan 0.000 0.437 90 P HA 0.138 nan 4.420 nan 0.000 0.269 90 P C -2.325 174.986 177.300 0.018 0.000 1.215 90 P CA -0.771 62.382 63.100 0.088 0.000 0.780 90 P CB -0.226 31.505 31.700 0.051 0.000 0.898 91 P HA 0.256 nan 4.420 nan 0.000 0.274 91 P C -0.561 176.742 177.300 0.004 0.000 1.237 91 P CA 0.135 63.227 63.100 -0.013 0.000 0.793 91 P CB 0.735 32.440 31.700 0.009 0.000 0.977 92 E N 1.301 121.493 120.200 -0.013 0.000 2.299 92 E HA 0.541 4.893 4.350 0.004 0.000 0.265 92 E C -2.461 174.151 176.600 0.019 0.000 0.911 92 E CA -2.660 53.748 56.400 0.013 0.000 0.789 92 E CB 0.744 30.443 29.700 -0.002 0.000 1.246 92 E HN 0.244 nan 8.360 nan 0.000 0.427 93 P HA 0.162 nan 4.420 nan 0.000 0.271 93 P C -2.508 174.787 177.300 -0.008 0.000 1.233 93 P CA -0.897 62.253 63.100 0.084 0.000 0.789 93 P CB -0.010 31.800 31.700 0.183 0.000 0.951 94 P HA 0.135 nan 4.420 nan 0.000 0.278 94 P C -0.582 176.667 177.300 -0.084 0.000 1.258 94 P CA -0.202 62.783 63.100 -0.192 0.000 0.811 94 P CB 0.628 32.134 31.700 -0.324 0.000 1.063 95 S N 0.034 115.762 115.700 0.046 0.000 2.580 95 S HA 0.309 4.781 4.470 0.004 0.000 0.274 95 S C 0.695 175.490 174.600 0.325 0.000 1.329 95 S CA -0.353 57.954 58.200 0.177 0.000 1.036 95 S CB 0.026 63.325 63.200 0.164 0.000 0.919 95 S HN 0.611 nan 8.310 nan 0.000 0.515 96 S N 1.740 117.628 115.700 0.314 0.000 2.707 96 S HA 0.792 5.264 4.470 0.004 0.000 0.276 96 S C -0.747 174.018 174.600 0.275 0.000 1.179 96 S CA -0.857 57.456 58.200 0.188 0.000 0.992 96 S CB 0.460 63.687 63.200 0.044 0.000 1.030 96 S HN 0.854 nan 8.310 nan 0.000 0.554 97 W N -0.685 120.699 121.300 0.140 0.000 3.075 97 W HA 0.663 5.325 4.660 0.004 0.000 0.334 97 W C -0.827 175.739 176.519 0.078 0.000 1.243 97 W CA -0.606 56.796 57.345 0.095 0.000 1.170 97 W CB 0.341 29.857 29.460 0.093 0.000 1.452 97 W HN 0.858 nan 8.180 nan 0.000 0.572 98 T N -0.179 114.548 114.554 0.288 0.000 2.944 98 T HA 0.770 5.122 4.350 0.004 0.000 0.284 98 T C 0.645 175.527 174.700 0.304 0.000 1.010 98 T CA 0.184 62.400 62.100 0.192 0.000 1.025 98 T CB 0.914 69.849 68.868 0.112 0.000 1.079 98 T HN 2.269 nan 8.240 nan 0.000 0.516 99 G N 0.848 109.776 108.800 0.214 0.000 2.645 99 G HA2 -0.118 3.844 3.960 0.004 0.000 0.239 99 G HA3 -0.118 3.844 3.960 0.004 0.000 0.239 99 G C -0.604 174.480 174.900 0.307 0.000 1.331 99 G CA -0.226 44.996 45.100 0.202 0.000 0.890 99 G HN 1.068 nan 8.290 nan 0.000 0.572 100 I N 0.576 121.275 120.570 0.215 0.000 2.404 100 I HA 0.507 4.679 4.170 0.004 0.000 0.293 100 I C 0.702 176.886 176.117 0.111 0.000 0.992 100 I CA -0.653 60.777 61.300 0.218 0.000 1.149 100 I CB 1.852 39.937 38.000 0.141 0.000 1.315 100 I HN 0.545 nan 8.210 nan 0.000 0.446 101 R N 4.800 125.355 120.500 0.090 0.000 2.295 101 R HA 0.330 4.672 4.340 0.004 0.000 0.324 101 R C -0.816 175.470 176.300 -0.024 0.000 0.968 101 R CA -0.787 55.222 56.100 -0.152 0.000 0.837 101 R CB 0.863 30.798 30.300 -0.609 0.000 1.133 101 R HN 0.536 nan 8.270 nan 0.000 0.450 102 N N 2.319 120.987 118.700 -0.053 0.000 2.452 102 N HA 0.008 4.750 4.740 0.004 0.000 0.266 102 N C -0.498 174.998 175.510 -0.023 0.000 1.175 102 N CA 0.453 53.491 53.050 -0.021 0.000 0.945 102 N CB 1.410 39.862 38.487 -0.058 0.000 1.063 102 N HN 0.524 nan 8.380 nan 0.000 0.472 103 T N -2.038 112.545 114.554 0.048 0.000 3.390 103 T HA 0.235 4.587 4.350 0.004 0.000 0.315 103 T C 0.749 175.447 174.700 -0.003 0.000 1.799 103 T CA -0.736 61.393 62.100 0.048 0.000 1.553 103 T CB -0.404 68.575 68.868 0.185 0.000 1.002 103 T HN 0.408 nan 8.240 nan 0.000 0.715 104 T N -1.456 113.058 114.554 -0.067 0.000 3.091 104 T HA 0.302 4.654 4.350 0.004 0.000 0.277 104 T C 0.203 174.796 174.700 -0.179 0.000 0.996 104 T CA -0.473 61.563 62.100 -0.105 0.000 0.897 104 T CB -0.080 68.756 68.868 -0.052 0.000 1.109 104 T HN 0.755 nan 8.240 nan 0.000 0.534 105 Q N 0.142 119.817 119.800 -0.209 0.000 2.435 105 Q HA 0.567 4.909 4.340 0.004 0.000 0.282 105 Q C -1.582 174.267 176.000 -0.251 0.000 1.020 105 Q CA -1.138 54.494 55.803 -0.286 0.000 0.820 105 Q CB 0.568 29.206 28.738 -0.167 0.000 1.436 105 Q HN 0.046 nan 8.270 nan 0.000 0.395 106 F N 1.573 121.481 119.950 -0.070 0.000 2.608 106 F HA 0.310 4.839 4.527 0.004 0.000 0.380 106 F C 1.141 176.843 175.800 -0.163 0.000 1.083 106 F CA 0.677 58.626 58.000 -0.086 0.000 1.266 106 F CB 0.262 39.238 39.000 -0.040 0.000 1.076 106 F HN 0.754 nan 8.300 nan 0.000 0.574 107 A N 2.830 125.613 122.820 -0.062 0.000 2.325 107 A HA 0.633 4.955 4.320 0.004 0.000 0.260 107 A C 0.290 177.770 177.584 -0.173 0.000 1.133 107 A CA -0.244 51.586 52.037 -0.345 0.000 0.801 107 A CB -0.289 18.106 19.000 -1.008 0.000 1.092 107 A HN 1.002 nan 8.150 nan 0.000 0.504 108 A N -0.649 122.051 122.820 -0.201 0.000 2.483 108 A HA 0.470 4.792 4.320 0.004 0.000 0.238 108 A C 0.386 177.938 177.584 -0.052 0.000 1.070 108 A CA -0.096 51.886 52.037 -0.091 0.000 0.770 108 A CB -0.190 18.768 19.000 -0.069 0.000 1.008 108 A HN 1.002 nan 8.150 nan 0.000 0.497 109 V N 1.174 121.065 119.914 -0.039 0.000 3.170 109 V HA 0.187 4.310 4.120 0.004 0.000 0.309 109 V C 0.607 176.674 176.094 -0.045 0.000 1.071 109 V CA -0.598 61.680 62.300 -0.037 0.000 1.063 109 V CB 1.429 33.224 31.823 -0.047 0.000 1.123 109 V HN 1.072 nan 8.190 nan 0.000 0.464 110 c N 3.481 122.047 118.600 -0.057 0.000 2.604 110 c HA 0.344 4.917 4.570 0.004 0.000 0.396 110 c C -2.185 171.846 174.090 -0.098 0.000 1.282 110 c CA -0.885 55.387 56.329 -0.096 0.000 2.292 110 c CB -0.063 42.391 42.510 -0.093 0.000 2.633 110 c HN 0.645 nan 8.230 nan 0.000 0.620 111 P HA 0.245 nan 4.420 nan 0.000 0.271 111 P C -0.973 176.327 177.300 -0.001 0.000 1.216 111 P CA 0.302 63.332 63.100 -0.117 0.000 0.776 111 P CB 0.293 31.777 31.700 -0.360 0.000 0.881 112 Q N 0.604 120.450 119.800 0.077 0.000 2.503 112 Q HA 0.323 4.665 4.340 0.004 0.000 0.268 112 Q C -1.726 174.388 176.000 0.191 0.000 0.982 112 Q CA -0.799 55.075 55.803 0.118 0.000 0.907 112 Q CB 1.456 30.251 28.738 0.096 0.000 1.467 112 Q HN 0.545 nan 8.270 nan 0.000 0.394 113 H N 3.493 122.607 119.070 0.073 0.000 2.792 113 H HA 0.419 4.977 4.556 0.004 0.000 0.298 113 H C -1.108 174.263 175.328 0.072 0.000 1.042 113 H CA -0.772 55.317 56.048 0.068 0.000 1.300 113 H CB 0.878 30.677 29.762 0.063 0.000 1.431 113 H HN 0.569 nan 8.280 nan 0.000 0.496 114 L N 5.435 126.764 121.223 0.177 0.000 2.283 114 L HA 0.214 4.556 4.340 0.004 0.000 0.287 114 L C -0.347 176.501 176.870 -0.036 0.000 1.073 114 L CA -0.005 54.876 54.840 0.068 0.000 0.822 114 L CB 0.634 42.765 42.059 0.119 0.000 1.186 114 L HN 0.641 nan 8.230 nan 0.000 0.436 115 D N 2.679 122.998 120.400 -0.135 0.000 2.478 115 D HA 0.168 4.811 4.640 0.004 0.000 0.240 115 D C -0.529 175.726 176.300 -0.075 0.000 1.364 115 D CA -0.568 53.340 54.000 -0.153 0.000 0.987 115 D CB 1.324 41.903 40.800 -0.368 0.000 1.328 115 D HN 0.378 nan 8.370 nan 0.000 0.584 116 E N 2.855 123.036 120.200 -0.030 0.000 2.966 116 E HA -0.042 4.310 4.350 0.004 0.000 0.254 116 E C 1.266 177.843 176.600 -0.038 0.000 0.923 116 E CA 0.653 57.038 56.400 -0.025 0.000 0.960 116 E CB 0.166 29.847 29.700 -0.031 0.000 0.901 116 E HN 0.652 nan 8.360 nan 0.000 0.525 117 R N 0.947 121.428 120.500 -0.032 0.000 2.759 117 R HA -0.258 4.085 4.340 0.004 0.000 0.405 117 R C 0.916 177.203 176.300 -0.021 0.000 0.359 117 R CA 1.323 57.407 56.100 -0.026 0.000 1.422 117 R CB -2.401 27.883 30.300 -0.026 0.000 1.910 117 R HN 0.632 nan 8.270 nan 0.000 0.263 118 S N 1.717 117.393 115.700 -0.041 0.000 2.441 118 S HA 0.315 4.787 4.470 0.004 0.000 0.224 118 S C 1.227 175.821 174.600 -0.011 0.000 1.043 118 S CA 0.071 58.251 58.200 -0.034 0.000 0.948 118 S CB 0.004 63.151 63.200 -0.089 0.000 0.810 118 S HN 0.293 nan 8.310 nan 0.000 0.504 119 L N 2.170 123.389 121.223 -0.006 0.000 2.525 119 L HA 0.138 4.480 4.340 0.004 0.000 0.278 119 L C -0.113 176.777 176.870 0.034 0.000 1.218 119 L CA -0.031 54.822 54.840 0.021 0.000 0.878 119 L CB 0.224 42.323 42.059 0.066 0.000 1.127 119 L HN 0.346 nan 8.230 nan 0.000 0.492 120 L N 4.116 125.338 121.223 -0.002 0.000 2.422 120 L HA 0.056 4.398 4.340 0.004 0.000 0.256 120 L C 1.227 178.096 176.870 -0.001 0.000 1.202 120 L CA -0.323 54.516 54.840 -0.003 0.000 1.119 120 L CB -0.157 41.863 42.059 -0.066 0.000 1.383 120 L HN 0.613 nan 8.230 nan 0.000 0.411 121 H N 1.483 120.545 119.070 -0.013 0.000 2.289 121 H HA -0.214 4.344 4.556 0.004 0.000 0.296 121 H C 1.458 176.804 175.328 0.031 0.000 1.091 121 H CA 2.216 58.270 56.048 0.010 0.000 1.274 121 H CB 0.358 30.144 29.762 0.040 0.000 1.364 121 H HN 0.510 nan 8.280 nan 0.000 0.490 122 D N -0.451 119.993 120.400 0.073 0.000 2.351 122 D HA -0.127 4.515 4.640 0.004 0.000 0.216 122 D C 2.013 178.304 176.300 -0.015 0.000 0.968 122 D CA 1.167 55.248 54.000 0.136 0.000 0.899 122 D CB -0.138 40.949 40.800 0.477 0.000 0.907 122 D HN 0.553 nan 8.370 nan 0.000 0.514 123 M N -0.347 119.072 119.600 -0.302 0.000 2.491 123 M HA 0.038 4.520 4.480 0.004 0.000 0.259 123 M C -0.404 175.644 176.300 -0.419 0.000 1.163 123 M CA 0.023 54.882 55.300 -0.736 0.000 1.109 123 M CB 0.632 32.639 32.600 -0.989 0.000 1.353 123 M HN -0.261 nan 8.290 nan 0.000 0.500 124 L N 2.987 124.025 121.223 -0.309 0.000 2.395 124 L HA 0.455 4.797 4.340 0.004 0.000 0.269 124 L C -2.046 174.709 176.870 -0.192 0.000 1.133 124 L CA -2.366 52.271 54.840 -0.338 0.000 0.812 124 L CB 0.093 41.915 42.059 -0.395 0.000 1.125 124 L HN 0.100 nan 8.230 nan 0.000 0.452 125 P HA 0.130 nan 4.420 nan 0.000 0.274 125 P C 0.919 177.984 177.300 -0.393 0.000 1.237 125 P CA -0.428 62.455 63.100 -0.363 0.000 0.793 125 P CB 1.095 32.362 31.700 -0.721 0.000 0.977 126 I N 0.844 121.290 120.570 -0.207 0.000 2.226 126 I HA -0.198 3.974 4.170 0.004 0.000 0.245 126 I C 2.369 178.444 176.117 -0.070 0.000 1.100 126 I CA 1.380 62.625 61.300 -0.091 0.000 1.374 126 I CB -1.412 36.588 38.000 -0.001 0.000 1.057 126 I HN 0.575 nan 8.210 nan 0.000 0.413 127 W N -0.224 121.081 121.300 0.009 0.000 2.392 127 W HA -0.224 4.439 4.660 0.004 0.000 0.279 127 W C 2.266 178.715 176.519 -0.116 0.000 1.225 127 W CA 0.478 57.764 57.345 -0.099 0.000 1.233 127 W CB -1.527 27.804 29.460 -0.215 0.000 1.122 127 W HN 0.160 nan 8.180 nan 0.000 0.561 128 F N 3.719 123.209 119.950 -0.766 0.000 2.074 128 F HA -0.191 4.338 4.527 0.004 0.000 0.293 128 F C 2.885 178.530 175.800 -0.258 0.000 1.116 128 F CA 3.565 61.184 58.000 -0.635 0.000 1.212 128 F CB -0.607 37.811 39.000 -0.970 0.000 0.998 128 F HN -0.160 nan 8.300 nan 0.000 0.471 129 T N -1.071 113.509 114.554 0.043 0.000 2.915 129 T HA -0.033 4.319 4.350 0.004 0.000 0.269 129 T C 2.026 176.733 174.700 0.011 0.000 1.071 129 T CA 0.811 62.962 62.100 0.084 0.000 1.132 129 T CB -0.959 68.000 68.868 0.152 0.000 0.878 129 T HN 0.290 nan 8.240 nan 0.000 0.479 130 A N 1.807 124.619 122.820 -0.013 0.000 1.968 130 A HA 0.069 4.391 4.320 0.004 0.000 0.217 130 A C 1.917 179.476 177.584 -0.042 0.000 1.169 130 A CA 0.834 52.865 52.037 -0.010 0.000 0.638 130 A CB -0.260 18.742 19.000 0.003 0.000 0.812 130 A HN 0.472 nan 8.150 nan 0.000 0.446 131 N N 0.248 118.899 118.700 -0.083 0.000 2.598 131 N HA 0.208 4.950 4.740 0.004 0.000 0.309 131 N C 0.622 176.033 175.510 -0.165 0.000 1.645 131 N CA -0.011 52.979 53.050 -0.100 0.000 0.936 131 N CB 0.912 39.347 38.487 -0.087 0.000 1.323 131 N HN 0.419 nan 8.380 nan 0.000 0.497 132 L N -2.722 118.394 121.223 -0.180 0.000 2.492 132 L HA 0.294 4.636 4.340 0.004 0.000 0.223 132 L C 1.270 178.050 176.870 -0.151 0.000 1.132 132 L CA 1.075 55.763 54.840 -0.254 0.000 0.850 132 L CB -0.057 41.862 42.059 -0.234 0.000 0.966 132 L HN -0.112 nan 8.230 nan 0.000 0.454 133 D N 1.064 121.407 120.400 -0.094 0.000 2.084 133 D HA -0.160 4.483 4.640 0.004 0.000 0.196 133 D C 2.056 178.323 176.300 -0.055 0.000 0.985 133 D CA 2.362 56.325 54.000 -0.062 0.000 0.826 133 D CB 0.006 40.778 40.800 -0.047 0.000 0.978 133 D HN 0.615 nan 8.370 nan 0.000 0.456 134 T N -0.689 113.835 114.554 -0.049 0.000 3.118 134 T HA -0.018 4.334 4.350 0.004 0.000 0.260 134 T C 2.023 176.757 174.700 0.056 0.000 1.139 134 T CA 0.225 62.314 62.100 -0.018 0.000 1.085 134 T CB -0.133 68.728 68.868 -0.011 0.000 0.934 134 T HN 0.084 nan 8.240 nan 0.000 0.518 135 L N -0.357 120.859 121.223 -0.012 0.000 2.168 135 L HA 0.350 4.692 4.340 0.004 0.000 0.203 135 L C 2.589 179.481 176.870 0.036 0.000 1.078 135 L CA 0.700 55.544 54.840 0.006 0.000 0.780 135 L CB -0.267 41.596 42.059 -0.327 0.000 0.939 135 L HN 0.149 nan 8.230 nan 0.000 0.451 136 M N -0.409 119.167 119.600 -0.041 0.000 2.337 136 M HA -0.232 4.250 4.480 0.004 0.000 0.261 136 M C 1.999 178.299 176.300 0.001 0.000 1.067 136 M CA 1.930 57.225 55.300 -0.007 0.000 1.074 136 M CB -0.491 32.100 32.600 -0.015 0.000 1.395 136 M HN 0.281 nan 8.290 nan 0.000 0.431 137 T N -0.661 113.879 114.554 -0.024 0.000 2.759 137 T HA -0.183 4.170 4.350 0.004 0.000 0.269 137 T C 1.137 175.733 174.700 -0.174 0.000 1.042 137 T CA 1.434 63.464 62.100 -0.118 0.000 1.140 137 T CB -0.256 68.487 68.868 -0.208 0.000 0.864 137 T HN 0.421 nan 8.240 nan 0.000 0.455 138 Y N 0.336 120.589 120.300 -0.079 0.000 2.519 138 Y HA 0.128 4.680 4.550 0.004 0.000 0.287 138 Y C 2.071 177.915 175.900 -0.092 0.000 1.128 138 Y CA 0.022 58.062 58.100 -0.101 0.000 1.282 138 Y CB 0.213 38.594 38.460 -0.132 0.000 1.027 138 Y HN 0.159 nan 8.280 nan 0.000 0.551 139 V N -2.086 117.874 119.914 0.078 0.000 3.427 139 V HA 0.043 4.165 4.120 0.004 0.000 0.305 139 V C 1.411 177.520 176.094 0.024 0.000 1.412 139 V CA 0.301 62.627 62.300 0.043 0.000 1.086 139 V CB -0.281 31.582 31.823 0.066 0.000 0.964 139 V HN 0.411 nan 8.190 nan 0.000 0.439 140 Q N 0.945 120.746 119.800 0.003 0.000 2.437 140 Q HA -0.058 4.284 4.340 0.004 0.000 0.210 140 Q C 0.453 176.450 176.000 -0.005 0.000 0.972 140 Q CA 1.535 57.336 55.803 -0.003 0.000 0.903 140 Q CB -0.141 28.583 28.738 -0.023 0.000 0.967 140 Q HN 0.617 nan 8.270 nan 0.000 0.486 141 D N 1.302 121.696 120.400 -0.009 0.000 2.462 141 D HA 0.148 4.791 4.640 0.004 0.000 0.249 141 D C -1.006 175.290 176.300 -0.007 0.000 1.117 141 D CA -0.336 53.657 54.000 -0.011 0.000 0.900 141 D CB 0.630 41.416 40.800 -0.023 0.000 1.039 141 D HN 0.190 nan 8.370 nan 0.000 0.516 142 Q N 2.094 121.902 119.800 0.014 0.000 2.241 142 Q HA 0.596 4.938 4.340 0.004 0.000 0.262 142 Q C -0.538 175.471 176.000 0.015 0.000 1.014 142 Q CA -1.184 54.626 55.803 0.012 0.000 0.885 142 Q CB 2.216 30.982 28.738 0.046 0.000 1.311 142 Q HN 0.309 nan 8.270 nan 0.000 0.461 143 N N 0.219 118.887 118.700 -0.053 0.000 2.710 143 N HA -0.034 4.708 4.740 0.004 0.000 0.257 143 N C -0.505 174.874 175.510 -0.218 0.000 1.140 143 N CA -0.118 52.889 53.050 -0.071 0.000 0.953 143 N CB 1.862 40.337 38.487 -0.019 0.000 1.664 143 N HN 0.803 nan 8.380 nan 0.000 0.497 144 E N 0.680 120.682 120.200 -0.330 0.000 2.204 144 E HA -0.156 4.196 4.350 0.004 0.000 0.195 144 E C -0.317 176.163 176.600 -0.200 0.000 0.990 144 E CA 0.773 56.947 56.400 -0.377 0.000 0.821 144 E CB 0.159 29.651 29.700 -0.348 0.000 0.750 144 E HN 0.399 nan 8.360 nan 0.000 0.477 145 D N -0.013 120.322 120.400 -0.107 0.000 2.435 145 D HA -0.023 4.620 4.640 0.004 0.000 0.230 145 D C -0.258 176.089 176.300 0.078 0.000 1.215 145 D CA -0.175 53.802 54.000 -0.039 0.000 0.947 145 D CB 0.147 40.953 40.800 0.008 0.000 1.048 145 D HN 0.216 nan 8.370 nan 0.000 0.512 146 c N 2.888 121.498 118.600 0.016 0.000 3.596 146 c HA 0.368 4.940 4.570 0.004 0.000 0.268 146 c C 0.522 174.634 174.090 0.038 0.000 1.912 146 c CA -0.723 55.690 56.329 0.141 0.000 1.721 146 c CB -1.373 41.147 42.510 0.017 0.000 3.328 146 c HN 0.438 nan 8.230 nan 0.000 0.500 147 L N 2.441 123.450 121.223 -0.358 0.000 2.395 147 L HA 0.400 4.743 4.340 0.004 0.000 0.268 147 L C -0.901 175.368 176.870 -1.000 0.000 1.223 147 L CA 0.471 54.899 54.840 -0.686 0.000 1.093 147 L CB -0.727 40.775 42.059 -0.928 0.000 1.349 147 L HN 0.392 nan 8.230 nan 0.000 0.427 148 Y N 2.058 122.291 120.300 -0.112 0.000 2.512 148 Y HA 0.638 5.190 4.550 0.004 0.000 0.348 148 Y C -0.069 175.965 175.900 0.223 0.000 0.990 148 Y CA -1.283 56.833 58.100 0.027 0.000 1.033 148 Y CB 2.034 40.487 38.460 -0.011 0.000 1.259 148 Y HN 0.215 nan 8.280 nan 0.000 0.461 149 L N -0.018 121.380 121.223 0.291 0.000 2.283 149 L HA 0.780 5.122 4.340 0.004 0.000 0.259 149 L C -1.246 175.686 176.870 0.103 0.000 1.027 149 L CA -1.224 53.708 54.840 0.153 0.000 0.828 149 L CB 1.666 43.706 42.059 -0.030 0.000 1.380 149 L HN 0.479 nan 8.230 nan 0.000 0.425 150 N N 0.965 119.733 118.700 0.112 0.000 2.258 150 N HA 0.661 5.403 4.740 0.004 0.000 0.299 150 N C -1.392 174.117 175.510 -0.002 0.000 1.047 150 N CA -0.160 52.927 53.050 0.062 0.000 0.814 150 N CB 2.681 41.281 38.487 0.189 0.000 1.413 150 N HN 0.639 nan 8.380 nan 0.000 0.478 151 I N 1.859 122.346 120.570 -0.137 0.000 2.436 151 I HA 0.335 4.507 4.170 0.004 0.000 0.289 151 I C -1.070 174.944 176.117 -0.171 0.000 1.010 151 I CA -0.742 60.513 61.300 -0.074 0.000 1.098 151 I CB 1.059 38.955 38.000 -0.173 0.000 1.266 151 I HN 0.338 nan 8.210 nan 0.000 0.434 152 Y N 5.306 125.696 120.300 0.150 0.000 2.356 152 Y HA 0.536 5.088 4.550 0.004 0.000 0.334 152 Y C -0.282 175.716 175.900 0.163 0.000 0.958 152 Y CA -0.951 57.239 58.100 0.149 0.000 1.196 152 Y CB 1.683 40.221 38.460 0.129 0.000 1.137 152 Y HN 0.167 nan 8.280 nan 0.000 0.485 153 V N 5.893 125.982 119.914 0.290 0.000 2.409 153 V HA 0.417 4.539 4.120 0.004 0.000 0.291 153 V C -2.371 173.848 176.094 0.207 0.000 1.020 153 V CA -2.410 60.049 62.300 0.265 0.000 0.848 153 V CB 1.612 33.647 31.823 0.353 0.000 0.990 153 V HN 0.517 nan 8.190 nan 0.000 0.430 154 P HA 0.217 nan 4.420 nan 0.000 0.280 154 P C -0.010 177.355 177.300 0.109 0.000 1.244 154 P CA 0.031 63.206 63.100 0.125 0.000 0.784 154 P CB 0.769 32.531 31.700 0.103 0.000 0.913 155 T N 0.674 115.279 114.554 0.085 0.000 2.897 155 T HA 0.497 4.849 4.350 0.004 0.000 0.294 155 T C -0.138 174.592 174.700 0.049 0.000 1.004 155 T CA -0.279 61.861 62.100 0.067 0.000 1.106 155 T CB 0.923 69.821 68.868 0.049 0.000 0.949 155 T HN 0.494 nan 8.240 nan 0.000 0.520 165 K N 1.749 122.169 120.400 0.034 0.000 2.635 165 K HA 0.521 4.843 4.320 0.004 0.000 0.266 165 K C -2.119 174.512 176.600 0.050 0.000 1.033 165 K CA -0.071 56.243 56.287 0.045 0.000 0.919 165 K CB 1.718 34.240 32.500 0.037 0.000 1.289 165 K HN 0.459 nan 8.250 nan 0.000 0.463 166 K N 3.649 124.090 120.400 0.068 0.000 2.118 166 K HA 0.471 4.793 4.320 0.004 0.000 0.267 166 K C -2.372 174.272 176.600 0.073 0.000 0.991 166 K CA -2.094 54.235 56.287 0.069 0.000 0.916 166 K CB 0.766 33.317 32.500 0.085 0.000 1.041 166 K HN 0.266 nan 8.250 nan 0.000 0.455 167 P HA 0.057 nan 4.420 nan 0.000 0.272 167 P C -0.976 176.375 177.300 0.086 0.000 1.230 167 P CA -0.415 62.721 63.100 0.059 0.000 0.788 167 P CB 0.601 32.319 31.700 0.032 0.000 0.949 168 V N 3.014 122.986 119.914 0.097 0.000 2.483 168 V HA 0.381 4.503 4.120 0.004 0.000 0.297 168 V C -0.009 176.170 176.094 0.141 0.000 1.027 168 V CA -0.318 62.061 62.300 0.133 0.000 0.855 168 V CB 1.324 33.235 31.823 0.147 0.000 0.995 168 V HN 0.468 nan 8.190 nan 0.000 0.424 169 M N 4.935 124.640 119.600 0.174 0.000 2.101 169 M HA 0.535 5.018 4.480 0.004 0.000 0.340 169 M C -1.004 175.567 176.300 0.452 0.000 1.057 169 M CA -0.627 54.802 55.300 0.216 0.000 0.984 169 M CB 1.870 34.495 32.600 0.041 0.000 1.560 169 M HN 0.375 nan 8.290 nan 0.000 0.435 170 V N 4.093 124.289 119.914 0.470 0.000 2.347 170 V HA 0.272 4.394 4.120 0.004 0.000 0.280 170 V C -0.960 175.372 176.094 0.398 0.000 1.021 170 V CA -0.718 61.817 62.300 0.392 0.000 0.847 170 V CB 0.939 32.881 31.823 0.198 0.000 0.990 170 V HN 0.605 nan 8.190 nan 0.000 0.444 171 Y N 5.731 126.096 120.300 0.108 0.000 2.313 171 Y HA 0.584 5.136 4.550 0.004 0.000 0.332 171 Y C 0.075 175.913 175.900 -0.102 0.000 1.071 171 Y CA -0.922 56.993 58.100 -0.307 0.000 1.169 171 Y CB 1.157 39.408 38.460 -0.348 0.000 1.192 171 Y HN 0.534 nan 8.280 nan 0.000 0.487 172 I N 7.778 127.940 120.570 -0.681 0.000 2.371 172 I HA 0.158 4.331 4.170 0.004 0.000 0.282 172 I C -0.302 175.455 176.117 -0.600 0.000 1.031 172 I CA -0.791 60.248 61.300 -0.435 0.000 1.180 172 I CB 0.307 38.086 38.000 -0.368 0.000 1.336 172 I HN 0.734 nan 8.210 nan 0.000 0.467 173 H N 4.634 123.568 119.070 -0.228 0.000 2.660 173 H HA 0.744 5.302 4.556 0.004 0.000 0.374 173 H C 0.178 175.537 175.328 0.052 0.000 1.291 173 H CA -0.286 55.724 56.048 -0.063 0.000 1.437 173 H CB 0.968 30.806 29.762 0.127 0.000 1.509 173 H HN 0.715 nan 8.280 nan 0.000 0.614 174 G N -0.678 108.163 108.800 0.068 0.000 2.220 174 G HA2 0.331 4.293 3.960 0.004 0.000 0.232 174 G HA3 0.331 4.293 3.960 0.004 0.000 0.232 174 G C 0.296 175.098 174.900 -0.163 0.000 1.680 174 G CA -0.254 44.828 45.100 -0.030 0.000 0.922 174 G HN 0.997 nan 8.290 nan 0.000 0.723 175 G N 0.118 108.762 108.800 -0.260 0.000 2.486 175 G HA2 0.384 4.346 3.960 0.004 0.000 0.210 175 G HA3 0.384 4.346 3.960 0.004 0.000 0.210 175 G C 1.387 176.000 174.900 -0.478 0.000 1.168 175 G CA 1.660 46.523 45.100 -0.395 0.000 0.820 175 G HN 1.972 nan 8.290 nan 0.000 0.544 176 S N -2.483 112.944 115.700 -0.454 0.000 2.993 176 S HA 0.262 4.734 4.470 0.004 0.000 0.257 176 S C 0.741 175.183 174.600 -0.264 0.000 0.997 176 S CA 0.249 58.188 58.200 -0.435 0.000 1.191 176 S CB 0.171 63.192 63.200 -0.299 0.000 1.143 176 S HN 0.477 nan 8.310 nan 0.000 0.655 177 Y N 0.012 120.234 120.300 -0.130 0.000 4.784 177 Y HA -0.271 4.282 4.550 0.004 0.000 0.278 177 Y C 1.508 177.445 175.900 0.063 0.000 0.980 177 Y CA 1.174 59.238 58.100 -0.059 0.000 1.845 177 Y CB -1.953 36.316 38.460 -0.318 0.000 1.177 177 Y HN 0.374 nan 8.280 nan 0.000 0.460 178 M N 0.332 120.010 119.600 0.131 0.000 2.510 178 M HA 0.164 4.646 4.480 0.004 0.000 0.256 178 M C 0.631 176.976 176.300 0.075 0.000 1.132 178 M CA 1.112 56.483 55.300 0.118 0.000 1.105 178 M CB -0.293 32.352 32.600 0.074 0.000 1.375 178 M HN 0.393 nan 8.290 nan 0.000 0.477 179 E N -0.251 119.965 120.200 0.027 0.000 2.449 179 E HA 0.728 5.081 4.350 0.004 0.000 0.278 179 E C -0.026 176.613 176.600 0.065 0.000 0.992 179 E CA -0.634 55.787 56.400 0.034 0.000 0.807 179 E CB 0.789 30.491 29.700 0.004 0.000 1.350 179 E HN 0.132 nan 8.360 nan 0.000 0.462 180 G N -0.669 108.192 108.800 0.101 0.000 2.434 180 G HA2 0.393 4.355 3.960 0.004 0.000 0.671 180 G HA3 0.393 4.355 3.960 0.004 0.000 0.671 180 G C -0.859 173.918 174.900 -0.206 0.000 1.280 180 G CA -0.088 45.046 45.100 0.058 0.000 0.975 180 G HN 1.381 nan 8.290 nan 0.000 0.510 181 T N -1.813 112.391 114.554 -0.583 0.000 3.087 181 T HA 0.625 4.977 4.350 0.004 0.000 0.351 181 T C 1.360 175.565 174.700 -0.825 0.000 1.520 181 T CA 0.834 62.480 62.100 -0.758 0.000 1.111 181 T CB 0.924 69.588 68.868 -0.341 0.000 1.353 181 T HN 2.181 nan 8.240 nan 0.000 0.481 182 G N 2.551 110.977 108.800 -0.623 0.000 2.498 182 G HA2 -0.137 3.825 3.960 0.004 0.000 0.219 182 G HA3 -0.137 3.825 3.960 0.004 0.000 0.219 182 G C 1.136 175.926 174.900 -0.183 0.000 1.119 182 G CA 0.600 45.608 45.100 -0.153 0.000 0.766 182 G HN 0.753 nan 8.290 nan 0.000 0.552 183 N N 0.910 119.404 118.700 -0.342 0.000 2.453 183 N HA -0.082 4.660 4.740 0.004 0.000 0.183 183 N C 2.227 177.426 175.510 -0.519 0.000 1.041 183 N CA 1.208 53.876 53.050 -0.637 0.000 0.900 183 N CB -0.305 37.452 38.487 -1.217 0.000 0.961 183 N HN 0.653 nan 8.380 nan 0.000 0.443 184 M N -1.748 117.577 119.600 -0.459 0.000 2.541 184 M HA 0.173 4.655 4.480 0.004 0.000 0.252 184 M C -0.315 175.711 176.300 -0.457 0.000 1.125 184 M CA 0.590 55.535 55.300 -0.591 0.000 1.091 184 M CB 0.302 32.375 32.600 -0.878 0.000 1.420 184 M HN -0.234 nan 8.290 nan 0.000 0.486 185 I N 2.642 122.956 120.570 -0.426 0.000 2.304 185 I HA 0.240 4.412 4.170 0.004 0.000 0.291 185 I C -0.462 175.389 176.117 -0.444 0.000 1.018 185 I CA -0.734 60.205 61.300 -0.602 0.000 1.260 185 I CB 0.530 37.945 38.000 -0.976 0.000 1.390 185 I HN 0.090 nan 8.210 nan 0.000 0.475 186 D N 5.229 125.391 120.400 -0.397 0.000 2.339 186 D HA 0.219 4.861 4.640 0.004 0.000 0.241 186 D C 1.165 177.105 176.300 -0.601 0.000 1.183 186 D CA -0.181 53.608 54.000 -0.351 0.000 0.859 186 D CB 1.579 42.298 40.800 -0.135 0.000 1.067 186 D HN 0.733 nan 8.370 nan 0.000 0.484 187 G N 2.481 110.580 108.800 -1.168 0.000 2.848 187 G HA2 -0.120 3.842 3.960 0.004 0.000 0.208 187 G HA3 -0.120 3.842 3.960 0.004 0.000 0.208 187 G C 1.422 176.051 174.900 -0.453 0.000 1.152 187 G CA 0.059 44.698 45.100 -0.769 0.000 0.789 187 G HN 0.472 nan 8.290 nan 0.000 0.531 188 S N 0.774 116.222 115.700 -0.421 0.000 2.359 188 S HA -0.088 4.385 4.470 0.004 0.000 0.224 188 S C 2.235 176.838 174.600 0.006 0.000 1.035 188 S CA 0.721 58.901 58.200 -0.035 0.000 1.018 188 S CB -0.121 63.111 63.200 0.053 0.000 0.876 188 S HN 0.362 nan 8.310 nan 0.000 0.448 189 I N 0.994 121.545 120.570 -0.031 0.000 2.252 189 I HA -0.104 4.068 4.170 0.004 0.000 0.245 189 I C 2.358 178.497 176.117 0.037 0.000 1.102 189 I CA 0.941 62.238 61.300 -0.005 0.000 1.385 189 I CB -0.822 37.138 38.000 -0.066 0.000 1.064 189 I HN 0.277 nan 8.210 nan 0.000 0.414 190 L N 1.731 122.971 121.223 0.028 0.000 2.046 190 L HA -0.114 4.228 4.340 0.004 0.000 0.208 190 L C 2.617 179.552 176.870 0.108 0.000 1.077 190 L CA 2.110 56.982 54.840 0.052 0.000 0.747 190 L CB -0.900 41.191 42.059 0.054 0.000 0.896 190 L HN 0.166 nan 8.230 nan 0.000 0.432 191 A N -1.570 121.316 122.820 0.109 0.000 1.858 191 A HA -0.237 4.085 4.320 0.004 0.000 0.216 191 A C 2.540 180.194 177.584 0.117 0.000 1.190 191 A CA 2.125 54.243 52.037 0.134 0.000 0.617 191 A CB -1.239 17.867 19.000 0.176 0.000 0.827 191 A HN 0.525 nan 8.150 nan 0.000 0.443 192 S N -2.314 113.452 115.700 0.110 0.000 2.371 192 S HA -0.155 4.317 4.470 0.004 0.000 0.224 192 S C 1.903 176.554 174.600 0.085 0.000 1.029 192 S CA 1.442 59.696 58.200 0.089 0.000 0.978 192 S CB -0.519 62.729 63.200 0.080 0.000 0.833 192 S HN 0.621 nan 8.310 nan 0.000 0.466 193 Y N 1.524 121.821 120.300 -0.005 0.000 2.181 193 Y HA 0.067 4.619 4.550 0.004 0.000 0.288 193 Y C 2.216 178.110 175.900 -0.010 0.000 1.146 193 Y CA 1.707 59.795 58.100 -0.020 0.000 1.164 193 Y CB -0.671 37.762 38.460 -0.046 0.000 0.982 193 Y HN 0.332 nan 8.280 nan 0.000 0.515 194 G N -0.906 107.968 108.800 0.122 0.000 2.939 194 G HA2 -0.144 3.818 3.960 0.004 0.000 0.210 194 G HA3 -0.144 3.818 3.960 0.004 0.000 0.210 194 G C 0.235 175.141 174.900 0.011 0.000 1.160 194 G CA 0.417 45.553 45.100 0.060 0.000 0.770 194 G HN 0.431 nan 8.290 nan 0.000 0.543 195 N N -0.762 117.948 118.700 0.016 0.000 2.714 195 N HA -0.180 4.562 4.740 0.004 0.000 0.253 195 N C -0.212 175.330 175.510 0.054 0.000 1.024 195 N CA 0.961 54.028 53.050 0.028 0.000 0.726 195 N CB -1.424 37.062 38.487 -0.003 0.000 0.908 195 N HN 0.757 nan 8.380 nan 0.000 0.542 196 V N -1.905 118.058 119.914 0.081 0.000 2.962 196 V HA 0.675 4.797 4.120 0.004 0.000 0.313 196 V C 0.690 176.864 176.094 0.134 0.000 1.099 196 V CA -1.221 61.136 62.300 0.095 0.000 0.971 196 V CB 2.041 33.913 31.823 0.082 0.000 1.028 196 V HN 0.098 nan 8.190 nan 0.000 0.430 197 I N 2.828 123.487 120.570 0.148 0.000 2.441 197 I HA 0.402 4.574 4.170 0.004 0.000 0.287 197 I C -0.340 175.908 176.117 0.219 0.000 1.049 197 I CA -0.312 61.100 61.300 0.187 0.000 1.381 197 I CB 1.529 39.634 38.000 0.174 0.000 1.409 197 I HN 0.480 nan 8.210 nan 0.000 0.523 198 V N 7.853 127.937 119.914 0.283 0.000 2.417 198 V HA 0.470 4.593 4.120 0.004 0.000 0.291 198 V C 0.024 176.362 176.094 0.407 0.000 1.024 198 V CA -0.519 61.988 62.300 0.345 0.000 0.861 198 V CB 1.710 33.726 31.823 0.322 0.000 0.985 198 V HN 0.463 nan 8.190 nan 0.000 0.436 199 I N 4.129 124.920 120.570 0.368 0.000 2.474 199 I HA 0.586 4.758 4.170 0.004 0.000 0.294 199 I C 0.224 176.539 176.117 0.330 0.000 1.005 199 I CA -0.298 61.189 61.300 0.312 0.000 1.113 199 I CB 2.472 40.591 38.000 0.199 0.000 1.289 199 I HN 0.756 nan 8.210 nan 0.000 0.436 200 T N 4.495 119.241 114.554 0.320 0.000 2.912 200 T HA 0.833 5.186 4.350 0.004 0.000 0.288 200 T C -0.478 174.357 174.700 0.224 0.000 1.030 200 T CA -0.692 61.580 62.100 0.286 0.000 1.020 200 T CB 2.107 71.137 68.868 0.270 0.000 1.056 200 T HN 0.548 nan 8.240 nan 0.000 0.480 201 I N -0.780 119.933 120.570 0.238 0.000 3.042 201 I HA 0.800 4.972 4.170 0.004 0.000 0.310 201 I C -1.481 174.825 176.117 0.315 0.000 1.117 201 I CA -1.407 60.027 61.300 0.225 0.000 1.003 201 I CB 2.339 40.409 38.000 0.117 0.000 1.228 201 I HN 0.556 nan 8.210 nan 0.000 0.443 202 N N 1.975 120.874 118.700 0.332 0.000 2.314 202 N HA 0.607 5.349 4.740 0.004 0.000 0.294 202 N C -1.665 174.048 175.510 0.339 0.000 1.029 202 N CA -0.481 52.732 53.050 0.272 0.000 0.845 202 N CB 1.645 40.233 38.487 0.167 0.000 1.321 202 N HN 0.662 nan 8.380 nan 0.000 0.481 203 Y N -1.295 119.158 120.300 0.254 0.000 2.570 203 Y HA 0.611 5.164 4.550 0.004 0.000 0.345 203 Y C -0.014 175.945 175.900 0.098 0.000 1.014 203 Y CA -1.477 56.722 58.100 0.165 0.000 1.063 203 Y CB 0.925 39.451 38.460 0.110 0.000 1.272 203 Y HN 0.155 nan 8.280 nan 0.000 0.477 204 R N 1.881 122.478 120.500 0.161 0.000 2.585 204 R HA 0.326 4.669 4.340 0.004 0.000 0.275 204 R C -1.012 175.343 176.300 0.091 0.000 1.018 204 R CA 0.070 56.184 56.100 0.023 0.000 1.072 204 R CB 0.216 30.488 30.300 -0.046 0.000 0.953 204 R HN 0.672 nan 8.270 nan 0.000 0.419 205 L N 1.715 122.975 121.223 0.062 0.000 2.342 205 L HA 0.409 4.751 4.340 0.004 0.000 0.271 205 L C 1.219 178.222 176.870 0.222 0.000 1.008 205 L CA -0.241 54.715 54.840 0.194 0.000 0.818 205 L CB 1.887 43.986 42.059 0.067 0.000 1.296 205 L HN 0.949 nan 8.230 nan 0.000 0.427 206 G N 1.832 110.861 108.800 0.381 0.000 2.622 206 G HA2 -0.355 3.607 3.960 0.004 0.000 0.307 206 G HA3 -0.355 3.607 3.960 0.004 0.000 0.307 206 G C 0.848 175.836 174.900 0.147 0.000 1.226 206 G CA 0.679 45.934 45.100 0.258 0.000 0.997 206 G HN 0.607 nan 8.290 nan 0.000 0.551 207 I N -0.095 120.363 120.570 -0.185 0.000 2.113 207 I HA -0.144 4.028 4.170 0.004 0.000 0.238 207 I C 2.877 179.055 176.117 0.101 0.000 1.070 207 I CA 1.453 62.537 61.300 -0.360 0.000 1.332 207 I CB -0.449 37.298 38.000 -0.423 0.000 1.044 207 I HN 0.314 nan 8.210 nan 0.000 0.402 208 L N 0.790 122.057 121.223 0.074 0.000 2.127 208 L HA -0.156 4.187 4.340 0.004 0.000 0.211 208 L C 2.390 179.299 176.870 0.065 0.000 1.089 208 L CA 2.043 56.895 54.840 0.021 0.000 0.757 208 L CB -1.612 40.356 42.059 -0.151 0.000 0.899 208 L HN 0.286 nan 8.230 nan 0.000 0.434 209 G N -3.307 105.518 108.800 0.042 0.000 2.603 209 G HA2 -0.094 3.869 3.960 0.004 0.000 0.214 209 G HA3 -0.094 3.869 3.960 0.004 0.000 0.214 209 G C 0.870 175.426 174.900 -0.573 0.000 1.140 209 G CA 0.100 45.058 45.100 -0.237 0.000 0.800 209 G HN 0.370 nan 8.290 nan 0.000 0.533 210 F N -0.756 119.360 119.950 0.277 0.000 2.960 210 F HA 0.409 4.939 4.527 0.004 0.000 0.345 210 F C 0.365 176.314 175.800 0.249 0.000 1.147 210 F CA -1.050 57.051 58.000 0.168 0.000 1.099 210 F CB 0.238 39.284 39.000 0.077 0.000 1.219 210 F HN -0.090 nan 8.300 nan 0.000 0.525 211 L N 1.401 122.891 121.223 0.445 0.000 2.540 211 L HA 0.354 4.697 4.340 0.004 0.000 0.276 211 L C 0.323 177.329 176.870 0.227 0.000 1.212 211 L CA 0.707 55.757 54.840 0.351 0.000 0.893 211 L CB 0.607 42.691 42.059 0.041 0.000 1.138 211 L HN 0.145 nan 8.230 nan 0.000 0.491 212 S N 1.437 117.237 115.700 0.168 0.000 2.541 212 S HA 0.480 4.952 4.470 0.004 0.000 0.271 212 S C 0.412 175.043 174.600 0.051 0.000 1.133 212 S CA -0.052 58.194 58.200 0.077 0.000 0.876 212 S CB 1.758 64.982 63.200 0.041 0.000 1.105 212 S HN 0.786 nan 8.310 nan 0.000 0.470 213 T N 0.053 114.623 114.554 0.026 0.000 3.040 213 T HA 0.390 4.742 4.350 0.004 0.000 0.250 213 T C 1.479 176.188 174.700 0.015 0.000 1.058 213 T CA 0.738 62.847 62.100 0.016 0.000 0.988 213 T CB -0.040 68.832 68.868 0.008 0.000 0.993 213 T HN 1.876 nan 8.240 nan 0.000 0.519 214 G N 2.393 111.204 108.800 0.018 0.000 2.162 214 G HA2 -0.215 3.747 3.960 0.004 0.000 0.260 214 G HA3 -0.215 3.747 3.960 0.004 0.000 0.260 214 G C -0.221 174.692 174.900 0.021 0.000 0.976 214 G CA 0.540 45.651 45.100 0.018 0.000 0.655 214 G HN 0.946 nan 8.290 nan 0.000 0.533 215 D N -2.994 117.419 120.400 0.023 0.000 2.837 215 D HA 0.475 5.117 4.640 0.004 0.000 0.294 215 D C 1.054 177.375 176.300 0.035 0.000 1.158 215 D CA -0.551 53.465 54.000 0.027 0.000 1.073 215 D CB -0.196 40.618 40.800 0.022 0.000 1.419 215 D HN -0.140 nan 8.370 nan 0.000 0.584 216 Q N -0.671 119.152 119.800 0.039 0.000 2.369 216 Q HA 0.099 4.441 4.340 0.004 0.000 0.206 216 Q C 1.840 177.875 176.000 0.058 0.000 0.963 216 Q CA 1.212 57.045 55.803 0.049 0.000 0.894 216 Q CB -0.381 28.384 28.738 0.046 0.000 0.965 216 Q HN 0.623 nan 8.270 nan 0.000 0.475 217 A N 0.948 123.795 122.820 0.046 0.000 1.883 217 A HA 0.065 4.387 4.320 0.004 0.000 0.217 217 A C 1.105 178.727 177.584 0.064 0.000 1.186 217 A CA 1.585 53.649 52.037 0.045 0.000 0.624 217 A CB -0.060 18.955 19.000 0.025 0.000 0.822 217 A HN 0.244 nan 8.150 nan 0.000 0.444 218 A N -1.229 121.632 122.820 0.069 0.000 2.599 218 A HA 0.572 4.894 4.320 0.004 0.000 0.281 218 A C 0.284 177.937 177.584 0.115 0.000 1.137 218 A CA -0.448 51.669 52.037 0.134 0.000 0.767 218 A CB 0.711 19.734 19.000 0.038 0.000 1.266 218 A HN 0.258 nan 8.150 nan 0.000 0.420 219 K N 1.355 121.826 120.400 0.119 0.000 2.366 219 K HA 0.296 4.618 4.320 0.004 0.000 0.198 219 K C 1.230 177.742 176.600 -0.146 0.000 1.044 219 K CA 0.862 57.152 56.287 0.005 0.000 0.973 219 K CB 0.053 32.567 32.500 0.024 0.000 0.767 219 K HN 1.484 nan 8.250 nan 0.000 0.475 220 G N 1.530 110.102 108.800 -0.379 0.000 2.632 220 G HA2 -0.304 3.658 3.960 0.004 0.000 0.224 220 G HA3 -0.304 3.658 3.960 0.004 0.000 0.224 220 G C -0.357 173.969 174.900 -0.957 0.000 1.341 220 G CA -0.325 44.381 45.100 -0.657 0.000 0.880 220 G HN 0.237 nan 8.290 nan 0.000 0.566 221 N N -1.823 116.584 118.700 -0.488 0.000 2.708 221 N HA -0.229 4.513 4.740 0.004 0.000 0.251 221 N C 0.993 176.241 175.510 -0.437 0.000 1.123 221 N CA 1.948 54.811 53.050 -0.312 0.000 0.739 221 N CB -1.409 36.970 38.487 -0.179 0.000 1.113 221 N HN 0.689 nan 8.380 nan 0.000 0.561 222 Y N -0.109 120.036 120.300 -0.258 0.000 2.165 222 Y HA -0.079 4.473 4.550 0.004 0.000 0.286 222 Y C 2.607 178.335 175.900 -0.286 0.000 1.155 222 Y CA 1.568 59.532 58.100 -0.227 0.000 1.164 222 Y CB -0.775 37.588 38.460 -0.162 0.000 0.978 222 Y HN 0.244 nan 8.280 nan 0.000 0.513 223 G N -0.102 108.407 108.800 -0.485 0.000 2.422 223 G HA2 -0.184 3.778 3.960 0.004 0.000 0.218 223 G HA3 -0.184 3.778 3.960 0.004 0.000 0.218 223 G C 1.696 176.522 174.900 -0.123 0.000 1.146 223 G CA 0.908 45.849 45.100 -0.265 0.000 0.769 223 G HN 0.365 nan 8.290 nan 0.000 0.547 224 L N -0.217 120.938 121.223 -0.114 0.000 2.056 224 L HA 0.050 4.393 4.340 0.004 0.000 0.207 224 L C 2.882 179.701 176.870 -0.085 0.000 1.078 224 L CA 0.464 55.260 54.840 -0.073 0.000 0.749 224 L CB -0.362 41.689 42.059 -0.014 0.000 0.901 224 L HN 0.175 nan 8.230 nan 0.000 0.433 225 L N -0.369 120.792 121.223 -0.103 0.000 2.079 225 L HA -0.254 4.088 4.340 0.004 0.000 0.210 225 L C 2.206 179.071 176.870 -0.009 0.000 1.081 225 L CA 1.060 55.840 54.840 -0.101 0.000 0.752 225 L CB -0.625 41.367 42.059 -0.112 0.000 0.896 225 L HN 0.307 nan 8.230 nan 0.000 0.433 226 D N -0.326 120.098 120.400 0.041 0.000 2.117 226 D HA -0.196 4.446 4.640 0.004 0.000 0.197 226 D C 2.286 178.671 176.300 0.142 0.000 0.987 226 D CA 1.100 55.204 54.000 0.173 0.000 0.829 226 D CB -0.161 40.781 40.800 0.237 0.000 0.961 226 D HN 0.413 nan 8.370 nan 0.000 0.460 227 Q N -0.060 119.747 119.800 0.011 0.000 2.084 227 Q HA -0.078 4.264 4.340 0.004 0.000 0.202 227 Q C 2.389 178.366 176.000 -0.038 0.000 0.978 227 Q CA 0.727 56.483 55.803 -0.077 0.000 0.844 227 Q CB -0.038 28.596 28.738 -0.174 0.000 0.898 227 Q HN 0.304 nan 8.270 nan 0.000 0.426 228 I N 0.386 120.958 120.570 0.003 0.000 2.226 228 I HA -0.301 3.871 4.170 0.004 0.000 0.245 228 I C 2.523 178.691 176.117 0.084 0.000 1.100 228 I CA 1.161 62.494 61.300 0.055 0.000 1.374 228 I CB -0.099 37.919 38.000 0.030 0.000 1.057 228 I HN 0.182 nan 8.210 nan 0.000 0.413 229 Q N 1.067 120.927 119.800 0.100 0.000 2.119 229 Q HA -0.145 4.197 4.340 0.004 0.000 0.201 229 Q C 2.135 178.244 176.000 0.183 0.000 0.972 229 Q CA 2.064 57.978 55.803 0.185 0.000 0.847 229 Q CB -0.326 28.564 28.738 0.252 0.000 0.903 229 Q HN 0.493 nan 8.270 nan 0.000 0.433 230 A N 0.117 122.877 122.820 -0.100 0.000 1.877 230 A HA -0.143 4.179 4.320 0.004 0.000 0.216 230 A C 1.831 179.413 177.584 -0.004 0.000 1.186 230 A CA 1.531 53.302 52.037 -0.444 0.000 0.620 230 A CB -0.756 17.702 19.000 -0.903 0.000 0.822 230 A HN 0.426 nan 8.150 nan 0.000 0.443 231 L N -0.131 121.116 121.223 0.041 0.000 2.127 231 L HA -0.136 4.206 4.340 0.004 0.000 0.211 231 L C 2.571 179.560 176.870 0.199 0.000 1.089 231 L CA 1.670 56.596 54.840 0.144 0.000 0.757 231 L CB -1.282 40.881 42.059 0.174 0.000 0.899 231 L HN 0.397 nan 8.230 nan 0.000 0.434 232 R N -2.152 118.469 120.500 0.203 0.000 2.066 232 R HA -0.230 4.112 4.340 0.004 0.000 0.232 232 R C 2.220 178.673 176.300 0.255 0.000 1.131 232 R CA 1.638 57.863 56.100 0.208 0.000 0.955 232 R CB -0.629 29.792 30.300 0.202 0.000 0.851 232 R HN 0.370 nan 8.270 nan 0.000 0.432 233 W N 1.710 123.093 121.300 0.139 0.000 2.318 233 W HA -0.213 4.449 4.660 0.004 0.000 0.313 233 W C 1.806 178.419 176.519 0.157 0.000 1.221 233 W CA 1.654 59.109 57.345 0.183 0.000 1.266 233 W CB -0.252 29.321 29.460 0.188 0.000 1.150 233 W HN -0.033 nan 8.180 nan 0.000 0.496 234 I N 0.216 121.075 120.570 0.482 0.000 2.163 234 I HA -0.343 3.829 4.170 0.004 0.000 0.243 234 I C 2.489 178.693 176.117 0.145 0.000 1.085 234 I CA 2.093 63.598 61.300 0.340 0.000 1.347 234 I CB -0.918 37.258 38.000 0.293 0.000 1.044 234 I HN 0.130 nan 8.210 nan 0.000 0.408 235 E N 1.392 121.674 120.200 0.136 0.000 2.085 235 E HA -0.276 4.077 4.350 0.004 0.000 0.194 235 E C 1.881 178.493 176.600 0.019 0.000 0.994 235 E CA 1.695 58.147 56.400 0.087 0.000 0.801 235 E CB 0.017 29.776 29.700 0.097 0.000 0.743 235 E HN 0.558 nan 8.360 nan 0.000 0.453 236 E N -0.653 119.526 120.200 -0.035 0.000 2.318 236 E HA 0.019 4.371 4.350 0.004 0.000 0.193 236 E C 1.407 177.883 176.600 -0.206 0.000 0.998 236 E CA 0.367 56.701 56.400 -0.110 0.000 0.859 236 E CB 0.254 29.883 29.700 -0.117 0.000 0.812 236 E HN 0.283 nan 8.360 nan 0.000 0.492 237 N N -0.106 118.410 118.700 -0.307 0.000 2.257 237 N HA -0.006 4.737 4.740 0.004 0.000 0.200 237 N C 1.566 177.063 175.510 -0.022 0.000 1.163 237 N CA 0.154 52.982 53.050 -0.370 0.000 0.891 237 N CB 0.966 38.818 38.487 -1.059 0.000 1.067 237 N HN -0.049 nan 8.380 nan 0.000 0.497 238 V N 1.602 121.563 119.914 0.077 0.000 2.490 238 V HA -0.107 4.015 4.120 0.004 0.000 0.250 238 V C 2.246 178.486 176.094 0.243 0.000 1.061 238 V CA 2.159 64.613 62.300 0.257 0.000 1.064 238 V CB -0.813 31.119 31.823 0.182 0.000 0.670 238 V HN 0.299 nan 8.190 nan 0.000 0.461 239 G N -0.352 108.509 108.800 0.101 0.000 2.469 239 G HA2 -0.311 3.651 3.960 0.004 0.000 0.219 239 G HA3 -0.311 3.651 3.960 0.004 0.000 0.219 239 G C 1.714 176.629 174.900 0.025 0.000 1.150 239 G CA 1.025 46.157 45.100 0.054 0.000 0.763 239 G HN 0.742 nan 8.290 nan 0.000 0.561 240 A N -0.071 122.722 122.820 -0.044 0.000 2.125 240 A HA 0.218 4.540 4.320 0.004 0.000 0.219 240 A C 1.823 179.204 177.584 -0.338 0.000 1.156 240 A CA 0.926 52.829 52.037 -0.224 0.000 0.671 240 A CB -0.398 18.377 19.000 -0.375 0.000 0.794 240 A HN 0.377 nan 8.150 nan 0.000 0.459 241 F N -1.096 118.845 119.950 -0.014 0.000 2.727 241 F HA 0.378 4.908 4.527 0.004 0.000 0.302 241 F C 1.701 177.533 175.800 0.053 0.000 1.097 241 F CA 0.554 58.563 58.000 0.016 0.000 1.330 241 F CB 0.222 39.240 39.000 0.030 0.000 1.084 241 F HN 0.307 nan 8.300 nan 0.000 0.578 242 G N 0.648 109.547 108.800 0.165 0.000 2.132 242 G HA2 -0.156 3.807 3.960 0.004 0.000 0.228 242 G HA3 -0.156 3.807 3.960 0.004 0.000 0.228 242 G C 0.490 175.471 174.900 0.135 0.000 1.000 242 G CA -0.275 44.899 45.100 0.123 0.000 0.693 242 G HN 0.717 nan 8.290 nan 0.000 0.515 243 G N -0.783 108.114 108.800 0.163 0.000 2.451 243 G HA2 0.516 4.478 3.960 0.004 0.000 0.303 243 G HA3 0.516 4.478 3.960 0.004 0.000 0.303 243 G C -0.866 174.095 174.900 0.101 0.000 1.166 243 G CA 0.148 45.332 45.100 0.140 0.000 0.884 243 G HN 0.249 nan 8.290 nan 0.000 0.514 244 D N 0.770 121.222 120.400 0.087 0.000 2.414 244 D HA 0.384 5.026 4.640 0.004 0.000 0.232 244 D C -1.610 174.734 176.300 0.073 0.000 1.070 244 D CA -2.331 51.709 54.000 0.067 0.000 0.839 244 D CB 2.181 43.012 40.800 0.053 0.000 1.079 244 D HN -0.019 nan 8.370 nan 0.000 0.521 245 P HA 0.011 nan 4.420 nan 0.000 0.233 245 P C 0.570 177.915 177.300 0.075 0.000 1.167 245 P CA 0.662 63.809 63.100 0.078 0.000 0.770 245 P CB 0.314 32.051 31.700 0.061 0.000 0.837 246 K N -0.457 119.977 120.400 0.056 0.000 2.444 246 K HA 0.123 4.445 4.320 0.004 0.000 0.193 246 K C 0.560 177.188 176.600 0.048 0.000 1.024 246 K CA 0.228 56.543 56.287 0.047 0.000 1.077 246 K CB 0.199 32.716 32.500 0.028 0.000 0.833 246 K HN 0.050 nan 8.250 nan 0.000 0.517 247 R N 1.038 121.574 120.500 0.059 0.000 2.655 247 R HA 0.202 4.545 4.340 0.004 0.000 0.261 247 R C -1.388 174.958 176.300 0.075 0.000 1.624 247 R CA -0.216 55.913 56.100 0.048 0.000 1.655 247 R CB 1.357 31.671 30.300 0.023 0.000 1.356 247 R HN -0.140 nan 8.270 nan 0.000 0.684 248 V N 1.409 121.395 119.914 0.120 0.000 2.347 248 V HA 0.317 4.439 4.120 0.004 0.000 0.280 248 V C 0.313 176.512 176.094 0.175 0.000 1.021 248 V CA -0.365 62.031 62.300 0.159 0.000 0.847 248 V CB 1.852 33.801 31.823 0.210 0.000 0.990 248 V HN 0.328 nan 8.190 nan 0.000 0.444 249 T N 6.669 121.294 114.554 0.118 0.000 2.795 249 T HA 0.604 4.956 4.350 0.004 0.000 0.282 249 T C -0.029 174.734 174.700 0.105 0.000 0.980 249 T CA -0.153 62.005 62.100 0.096 0.000 1.012 249 T CB 0.884 69.768 68.868 0.027 0.000 0.936 249 T HN 0.625 nan 8.240 nan 0.000 0.457 250 I N 1.505 122.061 120.570 -0.024 0.000 2.488 250 I HA 0.888 5.060 4.170 0.004 0.000 0.299 250 I C -0.777 175.457 176.117 0.194 0.000 0.984 250 I CA -1.003 60.282 61.300 -0.025 0.000 1.250 250 I CB 1.125 38.847 38.000 -0.463 0.000 1.389 250 I HN 0.536 nan 8.210 nan 0.000 0.488 251 F N 2.377 122.306 119.950 -0.035 0.000 2.686 251 F HA 1.008 5.537 4.527 0.004 0.000 0.311 251 F C -0.494 175.270 175.800 -0.059 0.000 1.128 251 F CA -1.149 56.868 58.000 0.028 0.000 0.946 251 F CB 1.262 40.370 39.000 0.180 0.000 1.336 251 F HN 0.885 nan 8.300 nan 0.000 0.457 252 G N 0.015 108.770 108.800 -0.074 0.000 2.489 252 G HA2 0.524 4.486 3.960 0.004 0.000 0.291 252 G HA3 0.524 4.486 3.960 0.004 0.000 0.291 252 G C -2.248 172.635 174.900 -0.028 0.000 1.487 252 G CA -0.580 44.278 45.100 -0.403 0.000 0.795 252 G HN 0.891 nan 8.290 nan 0.000 0.513 253 S N -0.848 114.845 115.700 -0.012 0.000 2.513 253 S HA 0.780 5.252 4.470 0.004 0.000 0.299 253 S C 0.941 175.587 174.600 0.078 0.000 1.087 253 S CA 1.328 59.609 58.200 0.134 0.000 1.012 253 S CB 0.961 64.305 63.200 0.239 0.000 1.044 253 S HN 2.650 nan 8.310 nan 0.000 0.485 254 G N 3.321 112.236 108.800 0.191 0.000 2.556 254 G HA2 -0.247 3.715 3.960 0.004 0.000 0.283 254 G HA3 -0.247 3.715 3.960 0.004 0.000 0.283 254 G C 1.140 176.026 174.900 -0.023 0.000 1.177 254 G CA 0.363 45.603 45.100 0.233 0.000 0.978 254 G HN 1.660 nan 8.290 nan 0.000 0.554 255 A N -0.113 122.572 122.820 -0.226 0.000 2.019 255 A HA 0.274 4.596 4.320 0.004 0.000 0.219 255 A C 2.883 180.269 177.584 -0.331 0.000 1.164 255 A CA 2.613 54.349 52.037 -0.502 0.000 0.644 255 A CB -1.078 17.357 19.000 -0.943 0.000 0.805 255 A HN 2.180 nan 8.150 nan 0.000 0.449 256 G N -0.461 108.201 108.800 -0.230 0.000 2.402 256 G HA2 0.023 3.985 3.960 0.004 0.000 0.216 256 G HA3 0.023 3.985 3.960 0.004 0.000 0.216 256 G C 1.721 176.509 174.900 -0.186 0.000 1.162 256 G CA 1.262 46.221 45.100 -0.235 0.000 0.777 256 G HN 0.757 nan 8.290 nan 0.000 0.539 257 A N 0.833 123.590 122.820 -0.105 0.000 1.933 257 A HA 0.013 4.335 4.320 0.004 0.000 0.218 257 A C 2.695 180.255 177.584 -0.041 0.000 1.175 257 A CA 2.219 54.231 52.037 -0.043 0.000 0.628 257 A CB -0.595 18.431 19.000 0.044 0.000 0.814 257 A HN 0.304 nan 8.150 nan 0.000 0.444 258 S N -0.717 114.958 115.700 -0.041 0.000 2.368 258 S HA -0.212 4.261 4.470 0.004 0.000 0.225 258 S C 1.966 176.568 174.600 0.005 0.000 1.030 258 S CA 1.454 59.654 58.200 -0.001 0.000 0.999 258 S CB -0.740 62.479 63.200 0.032 0.000 0.844 258 S HN 0.741 nan 8.310 nan 0.000 0.459 259 C N 1.060 120.346 119.300 -0.023 0.000 2.413 259 C HA -0.035 4.428 4.460 0.004 0.000 0.277 259 C C 2.655 177.591 174.990 -0.090 0.000 1.228 259 C CA 0.415 59.402 59.018 -0.053 0.000 1.731 259 C CB -1.429 26.223 27.740 -0.147 0.000 2.042 259 C HN 0.413 nan 8.230 nan 0.000 0.468 260 V N 1.490 121.326 119.914 -0.129 0.000 2.324 260 V HA -0.251 3.871 4.120 0.004 0.000 0.250 260 V C 2.469 178.506 176.094 -0.095 0.000 1.060 260 V CA 2.591 64.797 62.300 -0.156 0.000 1.042 260 V CB -0.896 30.832 31.823 -0.158 0.000 0.650 260 V HN 0.615 nan 8.190 nan 0.000 0.450 261 S N -0.013 115.659 115.700 -0.047 0.000 2.368 261 S HA -0.094 4.378 4.470 0.004 0.000 0.224 261 S C 1.909 176.517 174.600 0.013 0.000 1.029 261 S CA 1.403 59.598 58.200 -0.008 0.000 0.988 261 S CB -0.371 62.832 63.200 0.005 0.000 0.838 261 S HN 0.471 nan 8.310 nan 0.000 0.462 262 L N 1.201 122.429 121.223 0.009 0.000 2.046 262 L HA -0.080 4.262 4.340 0.004 0.000 0.208 262 L C 2.278 179.178 176.870 0.050 0.000 1.077 262 L CA 1.062 55.917 54.840 0.026 0.000 0.747 262 L CB -0.613 41.453 42.059 0.011 0.000 0.896 262 L HN 0.280 nan 8.230 nan 0.000 0.432 263 L N -0.317 120.927 121.223 0.035 0.000 2.131 263 L HA -0.186 4.156 4.340 0.004 0.000 0.210 263 L C 2.711 179.684 176.870 0.173 0.000 1.092 263 L CA 1.772 56.671 54.840 0.098 0.000 0.759 263 L CB -1.026 41.069 42.059 0.061 0.000 0.903 263 L HN 0.501 nan 8.230 nan 0.000 0.435 264 T N -2.712 111.910 114.554 0.113 0.000 3.051 264 T HA -0.078 4.274 4.350 0.004 0.000 0.269 264 T C 1.505 176.355 174.700 0.251 0.000 1.127 264 T CA 0.698 62.859 62.100 0.101 0.000 1.107 264 T CB -0.220 68.687 68.868 0.065 0.000 0.898 264 T HN 0.313 nan 8.240 nan 0.000 0.517 265 L N 0.632 121.965 121.223 0.182 0.000 2.640 265 L HA 0.362 4.704 4.340 0.004 0.000 0.230 265 L C 1.114 178.090 176.870 0.177 0.000 1.123 265 L CA -0.313 54.642 54.840 0.192 0.000 0.900 265 L CB 0.236 42.372 42.059 0.128 0.000 1.146 265 L HN 0.175 nan 8.230 nan 0.000 0.484 266 S N -0.734 115.068 115.700 0.170 0.000 2.475 266 S HA 0.180 4.652 4.470 0.004 0.000 0.298 266 S C 1.025 175.687 174.600 0.103 0.000 1.119 266 S CA -0.586 57.692 58.200 0.130 0.000 1.085 266 S CB 0.837 64.120 63.200 0.138 0.000 1.028 266 S HN 0.517 nan 8.310 nan 0.000 0.489 267 H N 3.599 122.678 119.070 0.015 0.000 2.521 267 H HA 0.016 4.574 4.556 0.004 0.000 0.286 267 H C 0.778 176.056 175.328 -0.084 0.000 1.034 267 H CA 1.576 57.580 56.048 -0.074 0.000 1.278 267 H CB -0.437 29.220 29.762 -0.174 0.000 1.386 267 H HN 0.696 nan 8.280 nan 0.000 0.567 268 Y N 0.846 120.941 120.300 -0.342 0.000 2.421 268 Y HA -0.051 4.501 4.550 0.004 0.000 0.292 268 Y C 2.421 178.318 175.900 -0.005 0.000 1.136 268 Y CA 1.166 59.154 58.100 -0.186 0.000 1.255 268 Y CB 0.043 38.380 38.460 -0.206 0.000 0.991 268 Y HN 0.300 nan 8.280 nan 0.000 0.552 269 S N -0.721 115.074 115.700 0.159 0.000 2.461 269 S HA -0.103 4.369 4.470 0.004 0.000 0.228 269 S C 0.639 175.244 174.600 0.007 0.000 1.005 269 S CA -0.028 58.247 58.200 0.125 0.000 0.942 269 S CB -0.286 62.991 63.200 0.128 0.000 0.776 269 S HN 0.394 nan 8.310 nan 0.000 0.514 270 E N 0.714 120.946 120.200 0.053 0.000 2.868 270 E HA 0.118 4.470 4.350 0.004 0.000 0.246 270 E C 1.112 177.719 176.600 0.011 0.000 0.962 270 E CA 0.626 57.041 56.400 0.024 0.000 0.955 270 E CB -0.261 29.465 29.700 0.043 0.000 0.903 270 E HN 0.425 nan 8.360 nan 0.000 0.524 271 G N 3.571 112.355 108.800 -0.026 0.000 2.199 271 G HA2 -0.291 3.671 3.960 0.004 0.000 0.254 271 G HA3 -0.291 3.671 3.960 0.004 0.000 0.254 271 G C 0.708 175.626 174.900 0.030 0.000 0.982 271 G CA 0.380 45.480 45.100 -0.000 0.000 0.632 271 G HN 0.559 nan 8.290 nan 0.000 0.529 272 L N -0.815 120.421 121.223 0.022 0.000 2.477 272 L HA 0.478 4.821 4.340 0.004 0.000 0.220 272 L C 0.947 177.982 176.870 0.275 0.000 1.106 272 L CA 0.829 55.758 54.840 0.149 0.000 0.851 272 L CB -0.105 42.086 42.059 0.219 0.000 0.994 272 L HN 0.524 nan 8.230 nan 0.000 0.462 273 F N -3.792 116.253 119.950 0.158 0.000 2.719 273 F HA 0.434 4.963 4.527 0.004 0.000 0.309 273 F C -0.153 175.797 175.800 0.249 0.000 1.138 273 F CA -0.969 57.121 58.000 0.150 0.000 0.943 273 F CB 1.109 40.165 39.000 0.093 0.000 1.304 273 F HN -0.346 nan 8.300 nan 0.000 0.445 274 Q N 0.516 120.556 119.800 0.399 0.000 2.245 274 Q HA 0.411 4.753 4.340 0.004 0.000 0.236 274 Q C -0.896 175.344 176.000 0.400 0.000 0.842 274 Q CA 0.252 56.246 55.803 0.319 0.000 0.945 274 Q CB 1.095 29.911 28.738 0.130 0.000 1.122 274 Q HN 0.612 nan 8.270 nan 0.000 0.506 275 K N -0.416 120.221 120.400 0.395 0.000 2.512 275 K HA 0.862 5.184 4.320 0.004 0.000 0.263 275 K C -1.517 175.238 176.600 0.259 0.000 0.966 275 K CA -0.883 55.547 56.287 0.238 0.000 0.851 275 K CB 2.403 34.839 32.500 -0.106 0.000 1.395 275 K HN -0.019 nan 8.250 nan 0.000 0.440 276 A N 1.932 124.905 122.820 0.255 0.000 2.486 276 A HA 0.708 5.031 4.320 0.004 0.000 0.300 276 A C -1.302 176.340 177.584 0.096 0.000 1.048 276 A CA -0.713 51.382 52.037 0.097 0.000 0.696 276 A CB 0.797 19.770 19.000 -0.046 0.000 1.278 276 A HN 0.649 nan 8.150 nan 0.000 0.405 277 I N 2.635 123.230 120.570 0.041 0.000 2.382 277 I HA 0.368 4.540 4.170 0.004 0.000 0.286 277 I C -0.845 175.300 176.117 0.046 0.000 1.002 277 I CA -0.209 61.040 61.300 -0.085 0.000 1.135 277 I CB 1.539 39.395 38.000 -0.240 0.000 1.288 277 I HN 0.483 nan 8.210 nan 0.000 0.448 278 I N 6.541 127.108 120.570 -0.005 0.000 2.412 278 I HA 0.266 4.439 4.170 0.004 0.000 0.279 278 I C -0.405 175.758 176.117 0.077 0.000 1.063 278 I CA -0.443 60.871 61.300 0.024 0.000 1.193 278 I CB 0.643 38.625 38.000 -0.031 0.000 1.370 278 I HN 0.543 nan 8.210 nan 0.000 0.479 279 Q N 4.122 124.030 119.800 0.180 0.000 2.331 279 Q HA 0.346 4.689 4.340 0.004 0.000 0.257 279 Q C 0.294 176.428 176.000 0.224 0.000 0.957 279 Q CA -0.442 55.520 55.803 0.265 0.000 0.923 279 Q CB 1.393 30.356 28.738 0.375 0.000 1.212 279 Q HN 0.643 nan 8.270 nan 0.000 0.443 280 S N 1.054 116.876 115.700 0.203 0.000 3.682 280 S HA -0.141 4.331 4.470 0.004 0.000 0.354 280 S C -0.027 174.882 174.600 0.515 0.000 1.034 280 S CA 0.502 58.916 58.200 0.356 0.000 1.084 280 S CB -1.172 62.233 63.200 0.342 0.000 0.903 280 S HN 1.009 nan 8.310 nan 0.000 0.470 281 G N -0.643 108.336 108.800 0.297 0.000 2.519 281 G HA2 0.678 4.640 3.960 0.004 0.000 0.292 281 G HA3 0.678 4.640 3.960 0.004 0.000 0.292 281 G C -0.859 174.083 174.900 0.069 0.000 1.507 281 G CA 0.356 45.560 45.100 0.172 0.000 0.806 281 G HN 1.003 nan 8.290 nan 0.000 0.523 282 T N -2.817 111.745 114.554 0.014 0.000 2.754 282 T HA 0.699 5.051 4.350 0.004 0.000 0.296 282 T C 0.897 175.595 174.700 -0.003 0.000 1.205 282 T CA 0.469 62.569 62.100 0.001 0.000 1.009 282 T CB 1.423 70.282 68.868 -0.015 0.000 1.368 282 T HN 1.828 nan 8.240 nan 0.000 0.509 283 A N -0.243 122.577 122.820 0.002 0.000 2.251 283 A HA 0.482 4.804 4.320 0.004 0.000 0.209 283 A C 1.559 179.145 177.584 0.004 0.000 1.187 283 A CA 0.035 52.079 52.037 0.011 0.000 0.823 283 A CB -0.810 18.200 19.000 0.018 0.000 0.846 283 A HN 0.706 nan 8.150 nan 0.000 0.486 284 L N -0.037 121.165 121.223 -0.034 0.000 2.731 284 L HA 0.126 4.469 4.340 0.004 0.000 0.240 284 L C 0.970 177.743 176.870 -0.162 0.000 1.120 284 L CA 0.116 54.920 54.840 -0.060 0.000 0.913 284 L CB 0.157 42.181 42.059 -0.059 0.000 1.213 284 L HN 0.363 nan 8.230 nan 0.000 0.515 285 S N -0.446 115.113 115.700 -0.235 0.000 2.584 285 S HA 0.027 4.499 4.470 0.004 0.000 0.270 285 S C 1.537 175.874 174.600 -0.438 0.000 1.346 285 S CA -0.021 57.895 58.200 -0.473 0.000 1.018 285 S CB 1.287 64.101 63.200 -0.643 0.000 0.899 285 S HN 0.315 nan 8.310 nan 0.000 0.542 286 S N 0.337 115.634 115.700 -0.673 0.000 2.402 286 S HA -0.174 4.298 4.470 0.004 0.000 0.233 286 S C 1.145 175.504 174.600 -0.402 0.000 1.030 286 S CA 1.335 59.176 58.200 -0.599 0.000 1.003 286 S CB -0.917 61.783 63.200 -0.833 0.000 0.813 286 S HN 1.036 nan 8.310 nan 0.000 0.477 287 W N 0.730 121.851 121.300 -0.298 0.000 3.239 287 W HA 0.842 5.504 4.660 0.004 0.000 0.368 287 W C 1.597 178.071 176.519 -0.074 0.000 1.154 287 W CA -1.242 55.991 57.345 -0.187 0.000 1.860 287 W CB -0.862 28.483 29.460 -0.191 0.000 1.094 287 W HN 0.281 nan 8.180 nan 0.000 0.643 288 A N 0.538 123.484 122.820 0.211 0.000 1.898 288 A HA 0.298 4.620 4.320 0.004 0.000 0.214 288 A C 0.647 178.268 177.584 0.061 0.000 1.183 288 A CA 1.213 53.365 52.037 0.192 0.000 0.622 288 A CB -0.328 18.721 19.000 0.082 0.000 0.824 288 A HN 0.026 nan 8.150 nan 0.000 0.444 289 V N 0.534 120.403 119.914 -0.075 0.000 2.735 289 V HA 0.325 4.447 4.120 0.004 0.000 0.310 289 V C -1.012 174.860 176.094 -0.370 0.000 1.061 289 V CA -1.034 61.078 62.300 -0.313 0.000 0.913 289 V CB 1.803 33.337 31.823 -0.482 0.000 1.005 289 V HN 0.428 nan 8.190 nan 0.000 0.428 290 N N 1.838 120.303 118.700 -0.392 0.000 2.439 290 N HA 0.285 5.028 4.740 0.004 0.000 0.249 290 N C -0.224 175.093 175.510 -0.322 0.000 1.003 290 N CA -0.157 52.751 53.050 -0.237 0.000 0.942 290 N CB 0.654 39.044 38.487 -0.162 0.000 1.115 290 N HN 0.570 nan 8.380 nan 0.000 0.505 291 Y N 1.325 121.655 120.300 0.051 0.000 2.466 291 Y HA 0.196 4.748 4.550 0.004 0.000 0.272 291 Y C 0.540 176.454 175.900 0.023 0.000 1.169 291 Y CA 0.296 58.417 58.100 0.034 0.000 1.285 291 Y CB 0.486 38.969 38.460 0.037 0.000 1.078 291 Y HN 0.515 nan 8.280 nan 0.000 0.523 292 Q N 0.261 120.138 119.800 0.128 0.000 2.563 292 Q HA 0.156 4.499 4.340 0.004 0.000 0.367 292 Q C -2.030 173.999 176.000 0.048 0.000 0.845 292 Q CA -1.339 54.498 55.803 0.057 0.000 1.077 292 Q CB 0.860 29.599 28.738 0.002 0.000 1.409 292 Q HN 0.170 nan 8.270 nan 0.000 0.396 293 P HA -0.202 nan 4.420 nan 0.000 0.216 293 P C 1.203 178.509 177.300 0.010 0.000 1.153 293 P CA 1.401 64.526 63.100 0.042 0.000 0.848 293 P CB 0.316 32.030 31.700 0.024 0.000 0.787 294 A N 1.197 124.008 122.820 -0.015 0.000 1.892 294 A HA -0.256 4.066 4.320 0.004 0.000 0.218 294 A C 2.442 179.982 177.584 -0.073 0.000 1.188 294 A CA 2.618 54.639 52.037 -0.027 0.000 0.631 294 A CB -1.549 17.434 19.000 -0.028 0.000 0.822 294 A HN 0.204 nan 8.150 nan 0.000 0.447 295 K N -1.692 118.607 120.400 -0.168 0.000 2.059 295 K HA -0.253 4.069 4.320 0.004 0.000 0.212 295 K C 1.800 178.205 176.600 -0.325 0.000 1.050 295 K CA 2.290 58.393 56.287 -0.308 0.000 0.927 295 K CB -0.397 31.793 32.500 -0.516 0.000 0.714 295 K HN 0.555 nan 8.250 nan 0.000 0.447 296 Y N 0.580 120.804 120.300 -0.127 0.000 2.314 296 Y HA -0.034 4.518 4.550 0.004 0.000 0.294 296 Y C 2.601 178.462 175.900 -0.065 0.000 1.119 296 Y CA 1.240 59.227 58.100 -0.188 0.000 1.179 296 Y CB -0.562 37.615 38.460 -0.473 0.000 1.025 296 Y HN 0.082 nan 8.280 nan 0.000 0.541 297 T N 0.073 114.698 114.554 0.118 0.000 2.720 297 T HA -0.222 4.130 4.350 0.004 0.000 0.268 297 T C 2.016 176.789 174.700 0.121 0.000 1.037 297 T CA 1.759 63.975 62.100 0.193 0.000 1.144 297 T CB -0.204 68.741 68.868 0.129 0.000 0.864 297 T HN 0.086 nan 8.240 nan 0.000 0.444 298 R N 1.382 121.913 120.500 0.051 0.000 2.083 298 R HA 0.049 4.391 4.340 0.004 0.000 0.237 298 R C 2.172 178.502 176.300 0.051 0.000 1.137 298 R CA 1.469 57.588 56.100 0.031 0.000 0.951 298 R CB -1.098 29.197 30.300 -0.009 0.000 0.851 298 R HN 0.455 nan 8.270 nan 0.000 0.434 299 I N 0.366 120.970 120.570 0.057 0.000 2.208 299 I HA -0.276 3.896 4.170 0.004 0.000 0.245 299 I C 2.113 178.302 176.117 0.120 0.000 1.097 299 I CA 1.092 62.439 61.300 0.079 0.000 1.363 299 I CB -0.390 37.667 38.000 0.094 0.000 1.051 299 I HN 0.222 nan 8.210 nan 0.000 0.413 300 L N 1.202 122.533 121.223 0.179 0.000 1.976 300 L HA -0.146 4.196 4.340 0.004 0.000 0.209 300 L C 2.629 179.573 176.870 0.124 0.000 1.071 300 L CA 2.240 57.195 54.840 0.192 0.000 0.746 300 L CB -0.938 41.296 42.059 0.292 0.000 0.890 300 L HN 0.180 nan 8.230 nan 0.000 0.432 301 A N -0.413 122.470 122.820 0.105 0.000 1.884 301 A HA -0.303 4.019 4.320 0.004 0.000 0.219 301 A C 2.010 179.628 177.584 0.057 0.000 1.197 301 A CA 2.284 54.363 52.037 0.070 0.000 0.637 301 A CB -1.211 17.820 19.000 0.051 0.000 0.827 301 A HN 0.604 nan 8.150 nan 0.000 0.450 302 D N -0.651 119.780 120.400 0.053 0.000 2.149 302 D HA -0.114 4.528 4.640 0.004 0.000 0.198 302 D C 1.894 178.221 176.300 0.045 0.000 0.990 302 D CA 1.443 55.468 54.000 0.041 0.000 0.839 302 D CB -0.260 40.560 40.800 0.034 0.000 0.948 302 D HN 0.526 nan 8.370 nan 0.000 0.460 303 K N 0.019 120.454 120.400 0.059 0.000 2.148 303 K HA -0.061 4.261 4.320 0.004 0.000 0.204 303 K C 1.754 178.385 176.600 0.051 0.000 1.050 303 K CA 0.774 57.096 56.287 0.058 0.000 0.942 303 K CB 0.283 32.828 32.500 0.076 0.000 0.724 303 K HN 0.158 nan 8.250 nan 0.000 0.446 304 V N -3.875 116.072 119.914 0.055 0.000 3.621 304 V HA 0.398 4.520 4.120 0.004 0.000 0.285 304 V C 0.766 176.882 176.094 0.038 0.000 1.346 304 V CA 0.251 62.580 62.300 0.047 0.000 1.104 304 V CB 0.080 31.936 31.823 0.056 0.000 0.913 304 V HN 0.324 nan 8.190 nan 0.000 0.432 305 G N -0.217 108.605 108.800 0.036 0.000 2.132 305 G HA2 -0.233 3.730 3.960 0.004 0.000 0.234 305 G HA3 -0.233 3.730 3.960 0.004 0.000 0.234 305 G C 0.077 174.994 174.900 0.029 0.000 0.989 305 G CA -0.045 45.072 45.100 0.028 0.000 0.676 305 G HN 0.666 nan 8.290 nan 0.000 0.522 306 c N 1.657 120.278 118.600 0.035 0.000 2.478 306 c HA 0.349 4.921 4.570 0.004 0.000 0.471 306 c C 1.450 175.557 174.090 0.028 0.000 1.146 306 c CA -0.627 55.722 56.329 0.033 0.000 1.532 306 c CB -1.064 41.470 42.510 0.040 0.000 1.622 306 c HN 0.478 nan 8.230 nan 0.000 0.568 307 N N 1.499 120.213 118.700 0.023 0.000 2.467 307 N HA -0.001 4.741 4.740 0.004 0.000 0.184 307 N C 0.889 176.408 175.510 0.016 0.000 1.106 307 N CA 0.219 53.281 53.050 0.019 0.000 0.892 307 N CB -0.142 38.355 38.487 0.017 0.000 0.969 307 N HN 0.663 nan 8.380 nan 0.000 0.454 308 M N -0.398 119.212 119.600 0.016 0.000 2.245 308 M HA -0.023 4.459 4.480 0.004 0.000 0.335 308 M C 0.515 176.822 176.300 0.012 0.000 1.155 308 M CA 0.324 55.632 55.300 0.014 0.000 1.055 308 M CB 0.449 33.059 32.600 0.016 0.000 1.670 308 M HN -0.175 nan 8.290 nan 0.000 0.447 309 L N 1.417 122.646 121.223 0.010 0.000 2.307 309 L HA 0.132 4.474 4.340 0.004 0.000 0.211 309 L C 0.521 177.396 176.870 0.008 0.000 1.099 309 L CA 1.269 56.113 54.840 0.007 0.000 0.816 309 L CB -0.718 41.345 42.059 0.005 0.000 0.952 309 L HN 0.862 nan 8.230 nan 0.000 0.455 310 D N -1.235 119.171 120.400 0.010 0.000 2.401 310 D HA -0.029 4.613 4.640 0.004 0.000 0.254 310 D C 1.527 177.834 176.300 0.012 0.000 1.192 310 D CA 0.635 54.642 54.000 0.011 0.000 0.885 310 D CB 0.961 41.769 40.800 0.013 0.000 1.147 310 D HN 0.259 nan 8.370 nan 0.000 0.478 311 T N -0.018 114.543 114.554 0.011 0.000 2.867 311 T HA -0.165 4.188 4.350 0.004 0.000 0.268 311 T C 1.778 176.485 174.700 0.011 0.000 1.057 311 T CA 1.279 63.384 62.100 0.009 0.000 1.136 311 T CB -0.349 68.525 68.868 0.009 0.000 0.874 311 T HN 0.362 nan 8.240 nan 0.000 0.466 312 T N 1.969 116.534 114.554 0.017 0.000 2.777 312 T HA -0.065 4.288 4.350 0.004 0.000 0.266 312 T C 1.666 176.380 174.700 0.024 0.000 1.040 312 T CA 1.396 63.510 62.100 0.023 0.000 1.141 312 T CB -0.480 68.403 68.868 0.026 0.000 0.868 312 T HN 0.417 nan 8.240 nan 0.000 0.444 313 D N 0.834 121.247 120.400 0.021 0.000 2.144 313 D HA 0.002 4.644 4.640 0.004 0.000 0.200 313 D C 1.991 178.305 176.300 0.024 0.000 0.978 313 D CA 0.619 54.633 54.000 0.023 0.000 0.833 313 D CB -0.347 40.465 40.800 0.020 0.000 0.961 313 D HN 0.268 nan 8.370 nan 0.000 0.470 314 M N 0.505 120.116 119.600 0.018 0.000 2.080 314 M HA -0.169 4.314 4.480 0.004 0.000 0.260 314 M C 1.942 178.250 176.300 0.013 0.000 1.068 314 M CA 1.200 56.509 55.300 0.016 0.000 1.109 314 M CB 0.053 32.659 32.600 0.009 0.000 1.342 314 M HN -0.121 nan 8.290 nan 0.000 0.405 315 V N 0.299 120.214 119.914 0.002 0.000 2.358 315 V HA -0.230 3.893 4.120 0.004 0.000 0.246 315 V C 2.337 178.473 176.094 0.070 0.000 1.047 315 V CA 1.640 63.934 62.300 -0.010 0.000 1.035 315 V CB -0.795 31.014 31.823 -0.024 0.000 0.658 315 V HN 0.445 nan 8.190 nan 0.000 0.452 316 E N -0.663 119.575 120.200 0.063 0.000 2.110 316 E HA -0.226 4.126 4.350 0.004 0.000 0.193 316 E C 2.297 178.941 176.600 0.073 0.000 0.988 316 E CA 1.552 57.995 56.400 0.072 0.000 0.804 316 E CB -0.634 29.096 29.700 0.049 0.000 0.745 316 E HN 0.668 nan 8.360 nan 0.000 0.458 317 c N 0.575 119.211 118.600 0.059 0.000 2.436 317 c HA -0.109 4.463 4.570 0.004 0.000 0.277 317 c C 2.811 176.950 174.090 0.082 0.000 1.241 317 c CA 0.648 57.011 56.329 0.056 0.000 1.721 317 c CB -1.198 41.338 42.510 0.043 0.000 2.043 317 c HN 0.373 nan 8.230 nan 0.000 0.472 318 L N 0.487 121.771 121.223 0.102 0.000 2.079 318 L HA -0.168 4.174 4.340 0.004 0.000 0.210 318 L C 2.893 179.921 176.870 0.263 0.000 1.081 318 L CA 2.080 57.020 54.840 0.167 0.000 0.752 318 L CB -0.735 41.405 42.059 0.136 0.000 0.896 318 L HN 0.407 nan 8.230 nan 0.000 0.433 319 R N 0.142 120.801 120.500 0.266 0.000 2.148 319 R HA -0.123 4.219 4.340 0.004 0.000 0.227 319 R C 1.663 178.004 176.300 0.068 0.000 1.103 319 R CA 1.342 57.557 56.100 0.192 0.000 0.983 319 R CB 0.021 30.424 30.300 0.172 0.000 0.874 319 R HN 0.339 nan 8.270 nan 0.000 0.451 320 N N 0.185 118.925 118.700 0.067 0.000 2.353 320 N HA -0.010 4.733 4.740 0.004 0.000 0.185 320 N C -0.401 175.128 175.510 0.032 0.000 1.098 320 N CA 0.446 53.518 53.050 0.035 0.000 0.872 320 N CB 0.291 38.797 38.487 0.030 0.000 0.970 320 N HN 0.016 nan 8.380 nan 0.000 0.467 321 K N 1.434 121.865 120.400 0.052 0.000 2.258 321 K HA 0.030 4.352 4.320 0.004 0.000 0.264 321 K C 0.266 176.881 176.600 0.025 0.000 1.007 321 K CA -0.230 56.080 56.287 0.039 0.000 0.941 321 K CB 0.747 33.284 32.500 0.061 0.000 0.966 321 K HN 0.225 nan 8.250 nan 0.000 0.480 322 N N 1.921 120.614 118.700 -0.012 0.000 2.483 322 N HA -0.070 4.672 4.740 0.004 0.000 0.264 322 N C 1.212 176.688 175.510 -0.056 0.000 1.197 322 N CA -0.039 52.972 53.050 -0.064 0.000 0.927 322 N CB 0.432 38.842 38.487 -0.128 0.000 1.065 322 N HN 0.521 nan 8.380 nan 0.000 0.461 323 Y N 3.882 124.160 120.300 -0.036 0.000 2.274 323 Y HA -0.069 4.483 4.550 0.004 0.000 0.290 323 Y C 1.608 177.493 175.900 -0.025 0.000 1.145 323 Y CA 0.879 58.957 58.100 -0.037 0.000 1.203 323 Y CB -0.115 38.307 38.460 -0.063 0.000 0.984 323 Y HN 0.463 nan 8.280 nan 0.000 0.533 324 K N 0.691 120.808 120.400 -0.470 0.000 2.097 324 K HA -0.218 4.104 4.320 0.004 0.000 0.206 324 K C 2.033 178.567 176.600 -0.110 0.000 1.049 324 K CA 1.692 57.803 56.287 -0.294 0.000 0.933 324 K CB -0.254 32.001 32.500 -0.408 0.000 0.717 324 K HN 0.552 nan 8.250 nan 0.000 0.442 325 E N 1.262 121.406 120.200 -0.093 0.000 2.153 325 E HA -0.157 4.195 4.350 0.004 0.000 0.194 325 E C 1.962 178.577 176.600 0.025 0.000 0.988 325 E CA 0.686 57.068 56.400 -0.029 0.000 0.811 325 E CB 0.082 29.768 29.700 -0.023 0.000 0.746 325 E HN 0.240 nan 8.360 nan 0.000 0.466 326 L N 1.026 122.278 121.223 0.049 0.000 2.044 326 L HA -0.113 4.229 4.340 0.004 0.000 0.205 326 L C 2.712 179.631 176.870 0.082 0.000 1.075 326 L CA 1.011 55.897 54.840 0.077 0.000 0.747 326 L CB -0.575 41.543 42.059 0.099 0.000 0.903 326 L HN 0.334 nan 8.230 nan 0.000 0.435 327 I N -2.902 117.730 120.570 0.104 0.000 2.830 327 I HA -0.192 3.981 4.170 0.004 0.000 0.263 327 I C 2.062 178.298 176.117 0.199 0.000 1.230 327 I CA 1.076 62.457 61.300 0.135 0.000 1.480 327 I CB -0.375 37.727 38.000 0.170 0.000 1.095 327 I HN 0.316 nan 8.210 nan 0.000 0.455 328 Q N 0.844 120.734 119.800 0.149 0.000 2.378 328 Q HA 0.012 4.355 4.340 0.004 0.000 0.205 328 Q C 0.400 176.512 176.000 0.187 0.000 0.954 328 Q CA 0.437 56.361 55.803 0.202 0.000 0.901 328 Q CB 0.207 28.977 28.738 0.053 0.000 0.981 328 Q HN 0.581 nan 8.270 nan 0.000 0.483 329 Q N 0.351 120.235 119.800 0.140 0.000 2.394 329 Q HA 0.101 4.443 4.340 0.004 0.000 0.248 329 Q C -0.454 175.622 176.000 0.127 0.000 0.992 329 Q CA 0.508 56.384 55.803 0.123 0.000 0.888 329 Q CB 0.880 29.691 28.738 0.121 0.000 1.257 329 Q HN -0.054 nan 8.270 nan 0.000 0.462 330 T N 2.708 117.326 114.554 0.107 0.000 2.781 330 T HA 0.506 4.858 4.350 0.004 0.000 0.305 330 T C 0.007 174.777 174.700 0.116 0.000 1.001 330 T CA -0.346 61.810 62.100 0.093 0.000 0.950 330 T CB -0.146 68.761 68.868 0.064 0.000 0.955 330 T HN 0.245 nan 8.240 nan 0.000 0.471 331 I N 3.408 124.066 120.570 0.146 0.000 2.405 331 I HA 0.235 4.407 4.170 0.004 0.000 0.280 331 I C 0.475 176.639 176.117 0.079 0.000 1.027 331 I CA -0.309 61.086 61.300 0.157 0.000 1.161 331 I CB 1.339 39.494 38.000 0.259 0.000 1.300 331 I HN 0.431 nan 8.210 nan 0.000 0.463 332 T N 7.344 121.940 114.554 0.071 0.000 2.743 332 T HA 0.431 4.783 4.350 0.004 0.000 0.293 332 T C -2.172 172.545 174.700 0.029 0.000 0.945 332 T CA -1.029 61.090 62.100 0.032 0.000 1.030 332 T CB 0.599 69.490 68.868 0.037 0.000 0.912 332 T HN 0.270 nan 8.240 nan 0.000 0.483 333 P HA 0.492 nan 4.420 nan 0.000 0.278 333 P C -0.528 176.797 177.300 0.042 0.000 1.258 333 P CA -0.813 62.240 63.100 -0.078 0.000 0.811 333 P CB 0.456 32.006 31.700 -0.249 0.000 1.063 334 A N 1.275 124.146 122.820 0.084 0.000 2.587 334 A HA 0.139 4.461 4.320 0.004 0.000 0.233 334 A C 0.440 178.059 177.584 0.057 0.000 1.049 334 A CA 0.406 52.445 52.037 0.004 0.000 0.754 334 A CB -1.138 17.777 19.000 -0.142 0.000 0.977 334 A HN 0.569 nan 8.150 nan 0.000 0.509 335 T N 2.920 117.446 114.554 -0.046 0.000 2.891 335 T HA 0.165 4.518 4.350 0.004 0.000 0.296 335 T C -0.004 174.693 174.700 -0.006 0.000 1.025 335 T CA 1.569 63.558 62.100 -0.185 0.000 1.149 335 T CB -0.435 68.143 68.868 -0.483 0.000 1.007 335 T HN 0.767 nan 8.240 nan 0.000 0.528 336 Y N -0.358 120.074 120.300 0.220 0.000 4.668 336 Y HA -0.198 4.354 4.550 0.004 0.000 0.234 336 Y C 0.537 176.449 175.900 0.020 0.000 1.056 336 Y CA 0.383 58.599 58.100 0.194 0.000 2.025 336 Y CB -3.053 35.370 38.460 -0.063 0.000 1.613 336 Y HN 0.822 nan 8.280 nan 0.000 0.653 337 H N -0.705 118.497 119.070 0.220 0.000 2.864 337 H HA 0.839 5.398 4.556 0.004 0.000 0.354 337 H C 0.304 175.674 175.328 0.071 0.000 1.208 337 H CA -0.614 55.517 56.048 0.138 0.000 1.191 337 H CB 1.567 31.372 29.762 0.071 0.000 1.889 337 H HN 0.122 nan 8.280 nan 0.000 0.574 338 I N -1.242 119.404 120.570 0.128 0.000 2.603 338 I HA 0.701 4.873 4.170 0.004 0.000 0.300 338 I C 0.268 176.182 176.117 -0.338 0.000 1.017 338 I CA -1.043 60.227 61.300 -0.050 0.000 1.098 338 I CB 2.453 40.465 38.000 0.021 0.000 1.279 338 I HN 0.635 nan 8.210 nan 0.000 0.437 339 A N 4.600 127.095 122.820 -0.543 0.000 1.943 339 A HA 0.368 4.690 4.320 0.004 0.000 0.213 339 A C 0.394 177.367 177.584 -1.019 0.000 1.181 339 A CA 0.842 52.171 52.037 -1.180 0.000 0.653 339 A CB -0.145 18.256 19.000 -0.998 0.000 0.833 339 A HN 0.640 nan 8.150 nan 0.000 0.451 340 F N -1.285 118.578 119.950 -0.145 0.000 2.539 340 F HA 0.635 5.165 4.527 0.004 0.000 0.328 340 F C 0.488 176.174 175.800 -0.189 0.000 1.148 340 F CA -0.114 57.861 58.000 -0.041 0.000 0.940 340 F CB 1.988 41.039 39.000 0.084 0.000 1.194 340 F HN 0.286 nan 8.300 nan 0.000 0.438 341 G N 2.371 111.044 108.800 -0.212 0.000 2.489 341 G HA2 0.543 4.505 3.960 0.004 0.000 0.305 341 G HA3 0.543 4.505 3.960 0.004 0.000 0.305 341 G C -3.409 171.056 174.900 -0.725 0.000 1.311 341 G CA -1.325 43.176 45.100 -0.997 0.000 0.813 341 G HN 0.142 nan 8.290 nan 0.000 0.480 342 P HA 0.331 nan 4.420 nan 0.000 0.265 342 P C 0.099 177.231 177.300 -0.280 0.000 1.187 342 P CA 0.033 62.906 63.100 -0.378 0.000 0.766 342 P CB 1.039 32.500 31.700 -0.397 0.000 0.820 343 V N 0.709 120.528 119.914 -0.159 0.000 3.074 343 V HA 0.516 4.638 4.120 0.004 0.000 0.314 343 V C -0.329 175.696 176.094 -0.115 0.000 1.117 343 V CA -0.984 61.217 62.300 -0.165 0.000 1.014 343 V CB 2.151 33.920 31.823 -0.091 0.000 1.057 343 V HN 0.157 nan 8.190 nan 0.000 0.438 344 I N 3.657 124.171 120.570 -0.093 0.000 2.278 344 I HA 0.275 4.447 4.170 0.004 0.000 0.296 344 I C 0.666 176.793 176.117 0.016 0.000 1.121 344 I CA 0.092 61.388 61.300 -0.007 0.000 1.267 344 I CB 0.092 38.132 38.000 0.067 0.000 1.447 344 I HN 0.974 nan 8.210 nan 0.000 0.509 345 D N 3.406 123.816 120.400 0.016 0.000 2.350 345 D HA 0.062 4.704 4.640 0.004 0.000 0.213 345 D C 1.431 177.763 176.300 0.052 0.000 1.031 345 D CA 0.736 54.752 54.000 0.025 0.000 0.861 345 D CB 0.497 41.302 40.800 0.008 0.000 0.926 345 D HN 0.670 nan 8.370 nan 0.000 0.520 346 G N 0.701 109.540 108.800 0.065 0.000 2.234 346 G HA2 -0.370 3.592 3.960 0.004 0.000 0.260 346 G HA3 -0.370 3.592 3.960 0.004 0.000 0.260 346 G C 0.711 175.672 174.900 0.102 0.000 0.987 346 G CA 0.741 45.886 45.100 0.075 0.000 0.625 346 G HN 0.550 nan 8.290 nan 0.000 0.532 347 D N -1.133 119.347 120.400 0.134 0.000 3.084 347 D HA 0.234 4.877 4.640 0.004 0.000 0.294 347 D C 2.430 178.894 176.300 0.273 0.000 1.165 347 D CA 1.208 55.335 54.000 0.213 0.000 1.008 347 D CB -0.118 40.827 40.800 0.241 0.000 1.266 347 D HN 0.248 nan 8.370 nan 0.000 0.449 348 V N 1.052 121.125 119.914 0.265 0.000 2.270 348 V HA 0.026 4.149 4.120 0.004 0.000 0.245 348 V C 0.837 177.023 176.094 0.153 0.000 1.043 348 V CA 0.866 63.322 62.300 0.260 0.000 1.014 348 V CB -0.164 31.713 31.823 0.091 0.000 0.645 348 V HN 0.296 nan 8.190 nan 0.000 0.447 349 I N 1.996 122.626 120.570 0.099 0.000 2.359 349 I HA 0.283 4.455 4.170 0.004 0.000 0.284 349 I C -1.873 174.296 176.117 0.086 0.000 1.018 349 I CA -2.430 58.918 61.300 0.080 0.000 1.173 349 I CB 1.029 39.051 38.000 0.038 0.000 1.326 349 I HN 0.177 nan 8.210 nan 0.000 0.462 350 P HA 0.097 nan 4.420 nan 0.000 0.240 350 P C 0.099 177.445 177.300 0.078 0.000 1.190 350 P CA 0.858 64.014 63.100 0.093 0.000 0.781 350 P CB 1.126 32.885 31.700 0.098 0.000 0.931 351 D N -1.451 118.998 120.400 0.082 0.000 2.725 351 D HA 0.091 4.734 4.640 0.004 0.000 0.292 351 D C -1.419 174.944 176.300 0.106 0.000 1.288 351 D CA -0.536 53.515 54.000 0.085 0.000 0.784 351 D CB 0.857 41.698 40.800 0.069 0.000 1.308 351 D HN -0.301 nan 8.370 nan 0.000 0.429 352 D N 0.768 121.244 120.400 0.127 0.000 2.531 352 D HA 0.045 4.687 4.640 0.004 0.000 0.239 352 D C -1.520 174.852 176.300 0.119 0.000 1.144 352 D CA -0.916 53.182 54.000 0.165 0.000 0.869 352 D CB 1.260 42.133 40.800 0.122 0.000 1.160 352 D HN 0.005 nan 8.370 nan 0.000 0.484 353 P HA -0.188 nan 4.420 nan 0.000 0.218 353 P C 1.227 178.572 177.300 0.075 0.000 1.148 353 P CA 1.192 64.343 63.100 0.085 0.000 0.822 353 P CB 0.233 31.975 31.700 0.070 0.000 0.784 354 Q N 0.151 119.995 119.800 0.074 0.000 2.030 354 Q HA -0.165 4.177 4.340 0.004 0.000 0.204 354 Q C 2.080 178.123 176.000 0.071 0.000 0.986 354 Q CA 1.747 57.586 55.803 0.061 0.000 0.843 354 Q CB -1.175 27.588 28.738 0.042 0.000 0.904 354 Q HN 0.188 nan 8.270 nan 0.000 0.420 355 I N -0.329 120.281 120.570 0.067 0.000 2.202 355 I HA -0.274 3.898 4.170 0.004 0.000 0.242 355 I C 2.113 178.274 176.117 0.073 0.000 1.091 355 I CA 0.914 62.251 61.300 0.063 0.000 1.368 355 I CB -0.273 37.757 38.000 0.049 0.000 1.058 355 I HN 0.236 nan 8.210 nan 0.000 0.410 356 L N -0.382 120.891 121.223 0.082 0.000 2.079 356 L HA -0.250 4.092 4.340 0.004 0.000 0.210 356 L C 2.606 179.565 176.870 0.149 0.000 1.081 356 L CA 1.524 56.422 54.840 0.096 0.000 0.752 356 L CB -0.415 41.711 42.059 0.113 0.000 0.896 356 L HN 0.307 nan 8.230 nan 0.000 0.433 357 M N -0.999 118.697 119.600 0.161 0.000 2.193 357 M HA -0.152 4.330 4.480 0.004 0.000 0.265 357 M C 2.128 178.597 176.300 0.282 0.000 1.071 357 M CA 1.416 56.860 55.300 0.241 0.000 1.140 357 M CB -0.205 32.437 32.600 0.069 0.000 1.369 357 M HN 0.166 nan 8.290 nan 0.000 0.423 358 E N 0.311 120.626 120.200 0.193 0.000 2.097 358 E HA -0.249 4.103 4.350 0.004 0.000 0.196 358 E C 1.726 178.464 176.600 0.231 0.000 1.000 358 E CA 1.219 57.744 56.400 0.209 0.000 0.804 358 E CB -0.060 29.718 29.700 0.130 0.000 0.740 358 E HN 0.585 nan 8.360 nan 0.000 0.454 359 Q N -1.006 118.853 119.800 0.098 0.000 2.403 359 Q HA 0.082 4.424 4.340 0.004 0.000 0.203 359 Q C 0.757 176.578 176.000 -0.298 0.000 0.932 359 Q CA 0.379 56.185 55.803 0.005 0.000 0.945 359 Q CB 0.953 29.686 28.738 -0.008 0.000 1.045 359 Q HN 0.381 nan 8.270 nan 0.000 0.511 360 G N 1.785 110.178 108.800 -0.679 0.000 2.176 360 G HA2 -0.222 3.741 3.960 0.004 0.000 0.252 360 G HA3 -0.222 3.741 3.960 0.004 0.000 0.252 360 G C -0.218 174.027 174.900 -1.092 0.000 1.024 360 G CA -0.101 43.968 45.100 -1.718 0.000 0.755 360 G HN 0.254 nan 8.290 nan 0.000 0.507 361 E N -0.043 119.881 120.200 -0.460 0.000 2.122 361 E HA 0.469 4.822 4.350 0.004 0.000 0.288 361 E C 0.157 176.756 176.600 -0.001 0.000 1.260 361 E CA 0.065 56.331 56.400 -0.222 0.000 1.344 361 E CB -0.455 29.205 29.700 -0.067 0.000 1.337 361 E HN 0.720 nan 8.360 nan 0.000 0.484 362 F N -1.754 118.132 119.950 -0.106 0.000 2.678 362 F HA 0.447 4.976 4.527 0.004 0.000 0.308 362 F C -0.715 175.069 175.800 -0.026 0.000 1.118 362 F CA -1.312 56.689 58.000 0.002 0.000 0.959 362 F CB 0.734 39.762 39.000 0.047 0.000 1.305 362 F HN -0.176 nan 8.300 nan 0.000 0.443 363 L N 1.923 123.258 121.223 0.186 0.000 2.543 363 L HA 0.327 4.670 4.340 0.004 0.000 0.231 363 L C 0.340 177.149 176.870 -0.102 0.000 1.194 363 L CA -1.043 53.726 54.840 -0.119 0.000 0.823 363 L CB 0.517 42.377 42.059 -0.332 0.000 1.374 363 L HN 0.808 nan 8.230 nan 0.000 0.507 364 N N -0.041 118.499 118.700 -0.268 0.000 3.083 364 N HA 0.099 4.841 4.740 0.004 0.000 0.260 364 N C -1.362 174.083 175.510 -0.108 0.000 1.163 364 N CA -0.284 52.732 53.050 -0.058 0.000 1.060 364 N CB -0.052 38.408 38.487 -0.046 0.000 1.345 364 N HN 0.320 nan 8.380 nan 0.000 0.515 365 Y N 0.306 120.750 120.300 0.241 0.000 2.304 365 Y HA 0.165 4.717 4.550 0.004 0.000 0.328 365 Y C 0.697 176.692 175.900 0.159 0.000 1.123 365 Y CA -0.681 57.528 58.100 0.182 0.000 1.218 365 Y CB 0.670 39.274 38.460 0.239 0.000 1.207 365 Y HN 0.248 nan 8.280 nan 0.000 0.495 366 D N 3.517 124.064 120.400 0.245 0.000 2.487 366 D HA 0.085 4.728 4.640 0.004 0.000 0.243 366 D C -0.592 175.941 176.300 0.388 0.000 1.154 366 D CA 0.756 54.893 54.000 0.228 0.000 0.876 366 D CB 0.797 41.584 40.800 -0.021 0.000 1.161 366 D HN 0.220 nan 8.370 nan 0.000 0.478 367 I N 2.436 123.208 120.570 0.336 0.000 2.465 367 I HA 0.303 4.475 4.170 0.004 0.000 0.291 367 I C -0.011 176.101 176.117 -0.009 0.000 1.014 367 I CA -0.575 60.804 61.300 0.132 0.000 1.093 367 I CB 1.841 39.700 38.000 -0.235 0.000 1.267 367 I HN 0.234 nan 8.210 nan 0.000 0.431 368 M N 8.331 127.740 119.600 -0.318 0.000 2.321 368 M HA 0.789 5.271 4.480 0.004 0.000 0.315 368 M C -1.860 174.261 176.300 -0.299 0.000 1.052 368 M CA -0.566 54.420 55.300 -0.523 0.000 0.936 368 M CB 1.524 33.362 32.600 -1.268 0.000 1.639 368 M HN 0.612 nan 8.290 nan 0.000 0.433 369 L N 2.123 123.213 121.223 -0.222 0.000 2.479 369 L HA 1.155 5.497 4.340 0.004 0.000 0.255 369 L C -0.878 175.484 176.870 -0.847 0.000 1.026 369 L CA -0.624 54.035 54.840 -0.301 0.000 0.842 369 L CB 2.095 44.022 42.059 -0.219 0.000 1.444 369 L HN 0.805 nan 8.230 nan 0.000 0.409 370 G N -0.064 108.049 108.800 -1.146 0.000 2.430 370 G HA2 0.595 4.558 3.960 0.004 0.000 0.300 370 G HA3 0.595 4.558 3.960 0.004 0.000 0.300 370 G C -1.564 172.764 174.900 -0.953 0.000 1.330 370 G CA 0.006 43.924 45.100 -1.969 0.000 0.813 370 G HN 1.514 nan 8.290 nan 0.000 0.487 371 V N -2.587 116.922 119.914 -0.674 0.000 3.147 371 V HA 0.825 4.947 4.120 0.004 0.000 0.306 371 V C -1.335 174.777 176.094 0.030 0.000 1.209 371 V CA -1.447 60.765 62.300 -0.147 0.000 1.023 371 V CB 1.881 33.714 31.823 0.017 0.000 1.059 371 V HN 0.723 nan 8.190 nan 0.000 0.435 372 N N 1.410 120.134 118.700 0.041 0.000 2.492 372 N HA 0.365 5.107 4.740 0.004 0.000 0.289 372 N C 0.691 176.162 175.510 -0.066 0.000 1.133 372 N CA -0.261 52.835 53.050 0.077 0.000 0.961 372 N CB 1.755 40.276 38.487 0.056 0.000 1.186 372 N HN 0.986 nan 8.380 nan 0.000 0.493 373 Q N 0.889 120.542 119.800 -0.244 0.000 2.061 373 Q HA -0.075 4.268 4.340 0.004 0.000 0.204 373 Q C 0.313 176.212 176.000 -0.168 0.000 0.984 373 Q CA 1.662 57.213 55.803 -0.420 0.000 0.846 373 Q CB -0.145 28.009 28.738 -0.974 0.000 0.902 373 Q HN 0.771 nan 8.270 nan 0.000 0.421 374 G N -0.013 108.689 108.800 -0.163 0.000 4.828 374 G HA2 0.110 4.072 3.960 0.004 0.000 0.294 374 G HA3 0.110 4.072 3.960 0.004 0.000 0.294 374 G C 0.140 174.955 174.900 -0.142 0.000 1.288 374 G CA -0.396 44.650 45.100 -0.090 0.000 0.987 374 G HN 0.188 nan 8.290 nan 0.000 0.587 375 E N 0.960 120.982 120.200 -0.297 0.000 2.164 375 E HA -0.177 4.176 4.350 0.004 0.000 0.206 375 E C 2.186 178.501 176.600 -0.475 0.000 1.032 375 E CA 1.589 57.606 56.400 -0.637 0.000 0.832 375 E CB -0.100 28.675 29.700 -1.541 0.000 0.742 375 E HN 0.422 nan 8.360 nan 0.000 0.460 376 G N 0.997 109.692 108.800 -0.175 0.000 3.379 376 G HA2 0.084 4.046 3.960 0.004 0.000 0.253 376 G HA3 0.084 4.046 3.960 0.004 0.000 0.253 376 G C 1.255 176.344 174.900 0.315 0.000 1.262 376 G CA -0.165 45.104 45.100 0.281 0.000 0.959 376 G HN 0.102 nan 8.290 nan 0.000 0.524 377 L N 0.679 122.004 121.223 0.171 0.000 2.034 377 L HA -0.175 4.167 4.340 0.004 0.000 0.217 377 L C 2.506 179.527 176.870 0.252 0.000 1.077 377 L CA 2.043 57.004 54.840 0.202 0.000 0.769 377 L CB -0.292 41.818 42.059 0.085 0.000 0.890 377 L HN 0.217 nan 8.230 nan 0.000 0.435 378 K N -1.625 118.908 120.400 0.221 0.000 2.360 378 K HA -0.186 4.136 4.320 0.004 0.000 0.201 378 K C 1.941 178.665 176.600 0.207 0.000 1.046 378 K CA 1.178 57.582 56.287 0.195 0.000 0.945 378 K CB -0.384 32.175 32.500 0.097 0.000 0.750 378 K HN 0.324 nan 8.250 nan 0.000 0.464 379 F N 1.176 121.144 119.950 0.030 0.000 2.269 379 F HA -0.152 4.378 4.527 0.004 0.000 0.301 379 F C 1.536 177.325 175.800 -0.018 0.000 1.082 379 F CA 0.916 58.827 58.000 -0.148 0.000 1.360 379 F CB 0.186 39.021 39.000 -0.276 0.000 1.041 379 F HN -0.167 nan 8.300 nan 0.000 0.512 380 V N -2.541 117.436 119.914 0.106 0.000 3.444 380 V HA 0.215 4.337 4.120 0.004 0.000 0.308 380 V C -0.088 176.067 176.094 0.101 0.000 1.371 380 V CA -0.520 61.814 62.300 0.056 0.000 1.141 380 V CB -1.153 30.750 31.823 0.135 0.000 1.037 380 V HN -0.105 nan 8.190 nan 0.000 0.433 381 D N 2.434 122.899 120.400 0.110 0.000 2.583 381 D HA 0.364 5.006 4.640 0.004 0.000 0.232 381 D C 1.545 177.885 176.300 0.068 0.000 1.128 381 D CA 2.123 56.196 54.000 0.122 0.000 0.859 381 D CB 0.758 41.642 40.800 0.140 0.000 1.169 381 D HN 0.624 nan 8.370 nan 0.000 0.481 382 G N 2.139 110.987 108.800 0.079 0.000 2.184 382 G HA2 -0.302 3.660 3.960 0.004 0.000 0.264 382 G HA3 -0.302 3.660 3.960 0.004 0.000 0.264 382 G C 0.880 175.801 174.900 0.036 0.000 0.975 382 G CA 0.622 45.751 45.100 0.050 0.000 0.642 382 G HN 0.687 nan 8.290 nan 0.000 0.536 383 I N -2.303 118.288 120.570 0.035 0.000 4.147 383 I HA 0.575 4.748 4.170 0.004 0.000 0.329 383 I C 0.110 176.227 176.117 -0.000 0.000 1.424 383 I CA -0.617 60.691 61.300 0.014 0.000 1.127 383 I CB 0.814 38.820 38.000 0.010 0.000 1.128 383 I HN -0.084 nan 8.210 nan 0.000 0.417 384 V N 4.219 124.142 119.914 0.015 0.000 2.406 384 V HA 0.213 4.336 4.120 0.004 0.000 0.272 384 V C -0.008 176.084 176.094 -0.004 0.000 1.043 384 V CA -0.409 61.868 62.300 -0.037 0.000 0.915 384 V CB 0.993 32.799 31.823 -0.028 0.000 0.988 384 V HN 0.434 nan 8.190 nan 0.000 0.466 385 D N 3.833 124.209 120.400 -0.039 0.000 2.478 385 D HA 0.088 4.730 4.640 0.004 0.000 0.274 385 D C 0.992 177.296 176.300 0.007 0.000 1.234 385 D CA -0.627 53.367 54.000 -0.011 0.000 1.069 385 D CB 0.346 41.132 40.800 -0.023 0.000 1.113 385 D HN 0.214 nan 8.370 nan 0.000 0.571 386 N N -0.491 118.218 118.700 0.014 0.000 2.192 386 N HA -0.136 4.606 4.740 0.004 0.000 0.188 386 N C 0.489 176.013 175.510 0.024 0.000 1.013 386 N CA 0.954 54.021 53.050 0.028 0.000 0.863 386 N CB 0.059 38.557 38.487 0.018 0.000 0.990 386 N HN 0.482 nan 8.380 nan 0.000 0.430 387 E N 0.929 121.125 120.200 -0.006 0.000 2.419 387 E HA 0.028 4.381 4.350 0.004 0.000 0.190 387 E C -0.495 176.070 176.600 -0.059 0.000 1.040 387 E CA -0.083 56.307 56.400 -0.017 0.000 0.900 387 E CB 0.030 29.715 29.700 -0.025 0.000 1.054 387 E HN 0.138 nan 8.360 nan 0.000 0.462 388 D N 0.024 120.370 120.400 -0.091 0.000 2.870 388 D HA -0.152 4.490 4.640 0.004 0.000 0.228 388 D C 0.470 176.554 176.300 -0.360 0.000 1.147 388 D CA 1.491 55.315 54.000 -0.294 0.000 0.757 388 D CB -1.456 39.179 40.800 -0.276 0.000 1.091 388 D HN 0.376 nan 8.370 nan 0.000 0.429 389 G N -1.385 107.285 108.800 -0.216 0.000 2.568 389 G HA2 0.685 4.648 3.960 0.004 0.000 0.313 389 G HA3 0.685 4.648 3.960 0.004 0.000 0.313 389 G C -0.659 174.156 174.900 -0.142 0.000 1.227 389 G CA -0.568 44.424 45.100 -0.181 0.000 0.979 389 G HN 0.128 nan 8.290 nan 0.000 0.486 390 V N 0.499 120.350 119.914 -0.106 0.000 2.588 390 V HA 0.534 4.656 4.120 0.004 0.000 0.304 390 V C 0.593 176.672 176.094 -0.024 0.000 1.042 390 V CA -0.682 61.591 62.300 -0.046 0.000 0.877 390 V CB 1.739 33.560 31.823 -0.003 0.000 0.996 390 V HN 1.118 nan 8.190 nan 0.000 0.425 391 T N 2.502 117.055 114.554 -0.001 0.000 2.868 391 T HA 0.284 4.636 4.350 0.004 0.000 0.292 391 T C -1.774 172.953 174.700 0.044 0.000 1.028 391 T CA -1.468 60.633 62.100 0.002 0.000 1.059 391 T CB 1.343 70.213 68.868 0.003 0.000 0.991 391 T HN 0.426 nan 8.240 nan 0.000 0.531 392 P HA -0.097 nan 4.420 nan 0.000 0.216 392 P C 1.126 178.517 177.300 0.151 0.000 1.153 392 P CA 1.061 64.200 63.100 0.064 0.000 0.858 392 P CB -0.123 31.585 31.700 0.014 0.000 0.789 393 N N -0.685 118.073 118.700 0.096 0.000 2.166 393 N HA -0.136 4.606 4.740 0.004 0.000 0.186 393 N C 1.305 176.896 175.510 0.134 0.000 1.019 393 N CA 1.274 54.382 53.050 0.097 0.000 0.856 393 N CB -1.000 37.505 38.487 0.030 0.000 0.993 393 N HN 0.165 nan 8.380 nan 0.000 0.426 394 D N -0.418 120.055 120.400 0.122 0.000 2.194 394 D HA -0.047 4.595 4.640 0.004 0.000 0.204 394 D C 1.569 177.984 176.300 0.193 0.000 0.964 394 D CA 0.246 54.332 54.000 0.143 0.000 0.846 394 D CB -0.272 40.575 40.800 0.078 0.000 0.962 394 D HN 0.185 nan 8.370 nan 0.000 0.490 395 F N 2.023 122.005 119.950 0.054 0.000 2.102 395 F HA -0.193 4.336 4.527 0.003 0.000 0.298 395 F C 1.694 177.549 175.800 0.091 0.000 1.105 395 F CA 1.431 59.462 58.000 0.053 0.000 1.239 395 F CB 0.045 39.057 39.000 0.021 0.000 0.991 395 F HN -0.204 nan 8.300 nan 0.000 0.474 396 D N -0.016 120.532 120.400 0.246 0.000 2.097 396 D HA -0.231 4.411 4.640 0.004 0.000 0.195 396 D C 2.064 178.438 176.300 0.123 0.000 0.989 396 D CA 1.515 55.613 54.000 0.163 0.000 0.827 396 D CB -0.898 40.030 40.800 0.213 0.000 0.966 396 D HN 0.353 nan 8.370 nan 0.000 0.456 397 F N 1.198 121.150 119.950 0.003 0.000 2.171 397 F HA -0.172 4.357 4.527 0.003 0.000 0.300 397 F C 2.507 178.283 175.800 -0.040 0.000 1.090 397 F CA 1.360 59.354 58.000 -0.010 0.000 1.293 397 F CB -0.302 38.690 39.000 -0.013 0.000 1.013 397 F HN -0.121 nan 8.300 nan 0.000 0.486 398 S N -0.572 115.098 115.700 -0.049 0.000 2.368 398 S HA -0.115 4.357 4.470 0.004 0.000 0.224 398 S C 2.086 176.618 174.600 -0.113 0.000 1.029 398 S CA 1.526 59.608 58.200 -0.198 0.000 0.988 398 S CB -0.722 62.353 63.200 -0.208 0.000 0.838 398 S HN 0.158 nan 8.310 nan 0.000 0.462 399 V N 1.313 121.140 119.914 -0.145 0.000 2.427 399 V HA -0.068 4.055 4.120 0.004 0.000 0.248 399 V C 2.758 178.897 176.094 0.075 0.000 1.051 399 V CA 1.891 64.156 62.300 -0.058 0.000 1.048 399 V CB -1.088 30.605 31.823 -0.218 0.000 0.666 399 V HN 0.608 nan 8.190 nan 0.000 0.456 400 S N 0.705 116.400 115.700 -0.007 0.000 2.356 400 S HA -0.224 4.249 4.470 0.004 0.000 0.223 400 S C 1.950 176.521 174.600 -0.049 0.000 1.032 400 S CA 1.970 60.167 58.200 -0.005 0.000 1.005 400 S CB -0.421 62.762 63.200 -0.028 0.000 0.867 400 S HN 0.652 nan 8.310 nan 0.000 0.449 401 N N 0.668 119.250 118.700 -0.197 0.000 2.166 401 N HA -0.064 4.679 4.740 0.004 0.000 0.186 401 N C 1.424 176.937 175.510 0.005 0.000 1.019 401 N CA 1.219 54.145 53.050 -0.207 0.000 0.856 401 N CB -0.800 37.432 38.487 -0.423 0.000 0.993 401 N HN 0.558 nan 8.380 nan 0.000 0.426 402 F N 1.864 121.823 119.950 0.016 0.000 2.065 402 F HA -0.228 4.301 4.527 0.003 0.000 0.298 402 F C 2.137 178.013 175.800 0.126 0.000 1.112 402 F CA 1.224 59.325 58.000 0.167 0.000 1.212 402 F CB -0.409 38.730 39.000 0.231 0.000 0.975 402 F HN -0.203 nan 8.300 nan 0.000 0.476 403 V N 0.803 120.904 119.914 0.312 0.000 2.287 403 V HA -0.346 3.777 4.120 0.004 0.000 0.248 403 V C 2.081 178.187 176.094 0.020 0.000 1.053 403 V CA 2.321 64.749 62.300 0.214 0.000 1.027 403 V CB -0.800 31.157 31.823 0.223 0.000 0.646 403 V HN 0.352 nan 8.190 nan 0.000 0.447 404 D N -0.057 120.329 120.400 -0.024 0.000 2.178 404 D HA -0.142 4.501 4.640 0.004 0.000 0.201 404 D C 1.996 178.204 176.300 -0.153 0.000 0.980 404 D CA 1.497 55.444 54.000 -0.088 0.000 0.842 404 D CB -0.410 40.336 40.800 -0.090 0.000 0.948 404 D HN 0.585 nan 8.370 nan 0.000 0.472 405 N N -0.674 117.924 118.700 -0.170 0.000 2.333 405 N HA 0.090 4.832 4.740 0.004 0.000 0.178 405 N C 1.485 176.853 175.510 -0.237 0.000 1.018 405 N CA 0.309 53.241 53.050 -0.198 0.000 0.882 405 N CB 0.410 38.771 38.487 -0.209 0.000 0.984 405 N HN 0.074 nan 8.380 nan 0.000 0.434 406 L N -1.399 119.579 121.223 -0.409 0.000 2.672 406 L HA 0.204 4.546 4.340 0.004 0.000 0.236 406 L C -0.364 175.929 176.870 -0.962 0.000 1.092 406 L CA 0.207 54.645 54.840 -0.672 0.000 0.887 406 L CB 0.631 42.069 42.059 -1.035 0.000 1.168 406 L HN 0.151 nan 8.230 nan 0.000 0.502 407 Y N -0.932 119.133 120.300 -0.393 0.000 2.614 407 Y HA 0.314 4.866 4.550 0.003 0.000 0.296 407 Y C 1.397 176.920 175.900 -0.629 0.000 0.942 407 Y CA -0.715 57.089 58.100 -0.493 0.000 1.111 407 Y CB 0.497 38.868 38.460 -0.149 0.000 1.182 407 Y HN -0.064 nan 8.280 nan 0.000 0.624 408 G N -0.160 108.281 108.800 -0.599 0.000 3.135 408 G HA2 -0.137 3.826 3.960 0.004 0.000 0.208 408 G HA3 -0.137 3.826 3.960 0.004 0.000 0.208 408 G C -0.218 174.497 174.900 -0.308 0.000 1.212 408 G CA 0.107 44.981 45.100 -0.376 0.000 0.928 408 G HN 0.247 nan 8.290 nan 0.000 0.500 409 Y N 1.078 121.353 120.300 -0.042 0.000 2.436 409 Y HA 0.340 4.892 4.550 0.003 0.000 0.336 409 Y C -1.860 174.025 175.900 -0.025 0.000 1.049 409 Y CA -3.453 54.612 58.100 -0.060 0.000 1.294 409 Y CB 0.848 39.209 38.460 -0.164 0.000 1.179 409 Y HN 0.014 nan 8.280 nan 0.000 0.520 410 P HA 0.316 nan 4.420 nan 0.000 0.301 410 P C -0.480 176.872 177.300 0.087 0.000 1.348 410 P CA -0.391 62.760 63.100 0.085 0.000 0.826 410 P CB 2.266 33.998 31.700 0.053 0.000 0.945 411 E N 1.859 122.106 120.200 0.079 0.000 2.538 411 E HA 0.702 5.054 4.350 0.004 0.000 0.232 411 E C 0.863 177.513 176.600 0.083 0.000 0.830 411 E CA -0.052 56.394 56.400 0.075 0.000 0.916 411 E CB 0.610 30.344 29.700 0.056 0.000 1.567 411 E HN 0.486 nan 8.360 nan 0.000 0.389 412 G N 0.125 108.969 108.800 0.074 0.000 2.201 412 G HA2 -0.244 3.718 3.960 0.004 0.000 0.212 412 G HA3 -0.244 3.718 3.960 0.004 0.000 0.212 412 G C 0.644 175.593 174.900 0.081 0.000 0.994 412 G CA 0.708 45.854 45.100 0.077 0.000 0.644 412 G HN 0.407 nan 8.290 nan 0.000 0.508 413 K N 0.480 120.931 120.400 0.084 0.000 2.361 413 K HA 0.185 4.507 4.320 0.004 0.000 0.196 413 K C 1.433 178.083 176.600 0.084 0.000 1.039 413 K CA 1.109 57.448 56.287 0.087 0.000 1.001 413 K CB 0.037 32.588 32.500 0.084 0.000 0.795 413 K HN 0.221 nan 8.250 nan 0.000 0.495 414 D N 1.841 122.285 120.400 0.074 0.000 2.097 414 D HA -0.146 4.496 4.640 0.004 0.000 0.195 414 D C 1.766 178.115 176.300 0.081 0.000 0.989 414 D CA 1.484 55.528 54.000 0.075 0.000 0.827 414 D CB -0.860 39.978 40.800 0.063 0.000 0.966 414 D HN 0.069 nan 8.370 nan 0.000 0.456 415 T N 0.806 115.403 114.554 0.072 0.000 2.635 415 T HA -0.147 4.205 4.350 0.004 0.000 0.267 415 T C 1.751 176.505 174.700 0.090 0.000 1.040 415 T CA 0.914 63.056 62.100 0.070 0.000 1.156 415 T CB -0.415 68.488 68.868 0.058 0.000 0.863 415 T HN 0.026 nan 8.240 nan 0.000 0.430 416 L N 1.311 122.588 121.223 0.089 0.000 2.046 416 L HA 0.045 4.387 4.340 0.004 0.000 0.208 416 L C 2.443 179.403 176.870 0.151 0.000 1.077 416 L CA 1.771 56.670 54.840 0.098 0.000 0.747 416 L CB -0.707 41.383 42.059 0.052 0.000 0.896 416 L HN 0.116 nan 8.230 nan 0.000 0.432 417 R N -0.804 119.781 120.500 0.142 0.000 2.073 417 R HA -0.155 4.187 4.340 0.004 0.000 0.234 417 R C 2.079 178.480 176.300 0.168 0.000 1.134 417 R CA 1.430 57.623 56.100 0.155 0.000 0.952 417 R CB -0.112 30.265 30.300 0.128 0.000 0.850 417 R HN 0.330 nan 8.270 nan 0.000 0.433 418 E N -0.020 120.274 120.200 0.156 0.000 2.077 418 E HA -0.132 4.220 4.350 0.004 0.000 0.193 418 E C 1.968 178.696 176.600 0.214 0.000 0.989 418 E CA 1.824 58.330 56.400 0.176 0.000 0.800 418 E CB -0.465 29.312 29.700 0.129 0.000 0.746 418 E HN 0.390 nan 8.360 nan 0.000 0.452 419 T N 1.477 116.145 114.554 0.189 0.000 2.708 419 T HA -0.067 4.285 4.350 0.004 0.000 0.266 419 T C 2.148 176.989 174.700 0.235 0.000 1.037 419 T CA 0.969 63.199 62.100 0.215 0.000 1.146 419 T CB -0.217 68.785 68.868 0.224 0.000 0.865 419 T HN 0.108 nan 8.240 nan 0.000 0.435 420 I N 0.816 121.541 120.570 0.258 0.000 2.179 420 I HA -0.203 3.969 4.170 0.004 0.000 0.242 420 I C 2.583 178.847 176.117 0.245 0.000 1.088 420 I CA 1.376 62.813 61.300 0.228 0.000 1.357 420 I CB -0.319 37.841 38.000 0.266 0.000 1.051 420 I HN 0.201 nan 8.210 nan 0.000 0.409 421 K N 0.246 120.811 120.400 0.274 0.000 2.063 421 K HA -0.238 4.084 4.320 0.004 0.000 0.208 421 K C 2.148 179.008 176.600 0.433 0.000 1.048 421 K CA 1.847 58.383 56.287 0.415 0.000 0.928 421 K CB -0.399 32.364 32.500 0.439 0.000 0.713 421 K HN 0.221 nan 8.250 nan 0.000 0.442 422 F N 1.664 121.780 119.950 0.277 0.000 2.075 422 F HA -0.208 4.321 4.527 0.004 0.000 0.297 422 F C 2.166 178.128 175.800 0.271 0.000 1.113 422 F CA 1.356 59.577 58.000 0.368 0.000 1.218 422 F CB -0.113 39.015 39.000 0.214 0.000 0.984 422 F HN -0.103 nan 8.300 nan 0.000 0.472 423 M N -0.718 118.884 119.600 0.002 0.000 2.149 423 M HA -0.227 4.255 4.480 0.004 0.000 0.261 423 M C 1.130 177.144 176.300 -0.476 0.000 1.064 423 M CA 1.603 56.662 55.300 -0.401 0.000 1.102 423 M CB -1.502 30.630 32.600 -0.781 0.000 1.369 423 M HN 0.256 nan 8.290 nan 0.000 0.408 424 Y N -0.127 120.103 120.300 -0.117 0.000 2.746 424 Y HA 0.184 4.736 4.550 0.003 0.000 0.312 424 Y C 0.224 176.079 175.900 -0.074 0.000 1.117 424 Y CA -0.262 57.822 58.100 -0.026 0.000 1.324 424 Y CB -0.042 38.477 38.460 0.098 0.000 1.173 424 Y HN -0.055 nan 8.280 nan 0.000 0.529 425 T N -0.009 114.366 114.554 -0.299 0.000 2.797 425 T HA 0.075 4.428 4.350 0.004 0.000 0.279 425 T C -0.690 173.473 174.700 -0.896 0.000 0.991 425 T CA -0.764 60.894 62.100 -0.737 0.000 0.979 425 T CB 1.190 69.327 68.868 -1.219 0.000 0.943 425 T HN 0.019 nan 8.240 nan 0.000 0.444 426 D N 1.992 121.998 120.400 -0.657 0.000 2.435 426 D HA 0.087 4.730 4.640 0.004 0.000 0.230 426 D C 0.170 176.186 176.300 -0.473 0.000 1.215 426 D CA -0.578 53.156 54.000 -0.442 0.000 0.947 426 D CB 0.226 40.873 40.800 -0.256 0.000 1.048 426 D HN 0.610 nan 8.370 nan 0.000 0.512 427 W N 2.529 123.725 121.300 -0.173 0.000 2.632 427 W HA -0.024 4.638 4.660 0.003 0.000 0.248 427 W C 1.983 178.452 176.519 -0.082 0.000 1.259 427 W CA 0.208 57.475 57.345 -0.130 0.000 1.288 427 W CB 0.159 29.536 29.460 -0.138 0.000 1.136 427 W HN 0.531 nan 8.180 nan 0.000 0.640 428 A N -0.722 122.128 122.820 0.051 0.000 2.308 428 A HA 0.086 4.409 4.320 0.004 0.000 0.217 428 A C 0.358 177.933 177.584 -0.015 0.000 1.216 428 A CA 0.728 52.783 52.037 0.031 0.000 0.864 428 A CB 0.101 19.113 19.000 0.021 0.000 0.902 428 A HN 0.073 nan 8.150 nan 0.000 0.499 429 D N -0.543 119.816 120.400 -0.068 0.000 3.671 429 D HA 0.031 4.673 4.640 0.004 0.000 0.291 429 D C 0.771 176.977 176.300 -0.156 0.000 1.373 429 D CA 0.091 54.039 54.000 -0.087 0.000 0.753 429 D CB -0.324 40.430 40.800 -0.076 0.000 1.338 429 D HN 0.393 nan 8.370 nan 0.000 0.690 430 K N -0.398 119.895 120.400 -0.178 0.000 2.555 430 K HA 0.071 4.394 4.320 0.004 0.000 0.193 430 K C 0.732 177.194 176.600 -0.229 0.000 1.032 430 K CA 0.685 56.793 56.287 -0.299 0.000 1.004 430 K CB 0.392 32.697 32.500 -0.325 0.000 0.804 430 K HN 0.000 nan 8.250 nan 0.000 0.496 431 E N 0.906 121.020 120.200 -0.145 0.000 2.452 431 E HA -0.003 4.350 4.350 0.004 0.000 0.197 431 E C -0.213 176.318 176.600 -0.114 0.000 1.022 431 E CA -0.008 56.325 56.400 -0.113 0.000 0.890 431 E CB 0.055 29.715 29.700 -0.067 0.000 0.918 431 E HN 0.264 nan 8.360 nan 0.000 0.496 432 N N 2.559 121.184 118.700 -0.125 0.000 2.401 432 N HA 0.046 4.788 4.740 0.004 0.000 0.255 432 N C -1.933 173.504 175.510 -0.121 0.000 1.110 432 N CA -1.780 51.208 53.050 -0.103 0.000 0.949 432 N CB 1.573 40.007 38.487 -0.089 0.000 1.110 432 N HN -0.221 nan 8.380 nan 0.000 0.490 433 P HA -0.044 nan 4.420 nan 0.000 0.219 433 P C 0.586 177.810 177.300 -0.126 0.000 1.150 433 P CA 1.124 64.156 63.100 -0.113 0.000 0.814 433 P CB 0.437 32.081 31.700 -0.092 0.000 0.787 434 E N -0.789 119.338 120.200 -0.121 0.000 2.150 434 E HA -0.098 4.254 4.350 0.004 0.000 0.193 434 E C 1.659 178.193 176.600 -0.110 0.000 0.985 434 E CA 1.320 57.636 56.400 -0.139 0.000 0.814 434 E CB -0.647 28.992 29.700 -0.101 0.000 0.752 434 E HN 0.258 nan 8.360 nan 0.000 0.466 435 T N 0.665 115.162 114.554 -0.094 0.000 2.857 435 T HA -0.088 4.264 4.350 0.004 0.000 0.266 435 T C 1.799 176.448 174.700 -0.086 0.000 1.048 435 T CA 0.662 62.714 62.100 -0.079 0.000 1.139 435 T CB -0.058 68.752 68.868 -0.097 0.000 0.874 435 T HN 0.082 nan 8.240 nan 0.000 0.455 436 R N 0.846 121.270 120.500 -0.127 0.000 2.105 436 R HA -0.051 4.291 4.340 0.004 0.000 0.239 436 R C 2.662 178.976 176.300 0.023 0.000 1.135 436 R CA 1.246 57.277 56.100 -0.116 0.000 0.967 436 R CB -0.105 30.090 30.300 -0.175 0.000 0.861 436 R HN 0.249 nan 8.270 nan 0.000 0.442 437 R N 0.926 121.399 120.500 -0.045 0.000 2.070 437 R HA -0.150 4.192 4.340 0.004 0.000 0.233 437 R C 1.855 178.163 176.300 0.014 0.000 1.137 437 R CA 1.842 57.903 56.100 -0.065 0.000 0.945 437 R CB -0.075 30.063 30.300 -0.270 0.000 0.845 437 R HN 0.131 nan 8.270 nan 0.000 0.430 438 K N -0.194 120.212 120.400 0.009 0.000 2.074 438 K HA -0.145 4.178 4.320 0.004 0.000 0.209 438 K C 2.108 178.790 176.600 0.136 0.000 1.048 438 K CA 2.176 58.512 56.287 0.081 0.000 0.926 438 K CB -0.276 32.266 32.500 0.070 0.000 0.713 438 K HN 0.482 nan 8.250 nan 0.000 0.444 439 T N -0.156 114.486 114.554 0.146 0.000 2.867 439 T HA -0.065 4.288 4.350 0.004 0.000 0.268 439 T C 1.979 176.836 174.700 0.262 0.000 1.057 439 T CA 0.705 62.954 62.100 0.248 0.000 1.136 439 T CB -0.277 68.740 68.868 0.248 0.000 0.874 439 T HN 0.072 nan 8.240 nan 0.000 0.466 440 L N 0.515 121.884 121.223 0.245 0.000 2.056 440 L HA -0.003 4.339 4.340 0.004 0.000 0.207 440 L C 2.934 179.945 176.870 0.234 0.000 1.078 440 L CA 0.815 55.793 54.840 0.229 0.000 0.749 440 L CB -0.422 41.800 42.059 0.272 0.000 0.901 440 L HN 0.162 nan 8.230 nan 0.000 0.433 441 V N -0.114 119.944 119.914 0.240 0.000 2.407 441 V HA -0.290 3.832 4.120 0.004 0.000 0.248 441 V C 2.657 178.846 176.094 0.158 0.000 1.055 441 V CA 1.708 64.151 62.300 0.239 0.000 1.049 441 V CB -0.767 31.195 31.823 0.232 0.000 0.662 441 V HN 0.490 nan 8.190 nan 0.000 0.455 442 A N -0.293 122.620 122.820 0.155 0.000 1.898 442 A HA -0.174 4.149 4.320 0.004 0.000 0.216 442 A C 2.250 179.895 177.584 0.101 0.000 1.181 442 A CA 1.915 54.067 52.037 0.191 0.000 0.620 442 A CB -0.530 18.651 19.000 0.302 0.000 0.819 442 A HN 0.504 nan 8.150 nan 0.000 0.442 443 L N -2.000 119.083 121.223 -0.234 0.000 1.990 443 L HA -0.202 4.140 4.340 0.004 0.000 0.213 443 L C 2.384 178.988 176.870 -0.443 0.000 1.072 443 L CA 2.371 56.755 54.840 -0.760 0.000 0.755 443 L CB -0.333 41.125 42.059 -1.002 0.000 0.889 443 L HN 0.403 nan 8.230 nan 0.000 0.432 444 F N 0.291 119.843 119.950 -0.663 0.000 2.206 444 F HA -0.145 4.385 4.527 0.004 0.000 0.298 444 F C 2.401 178.131 175.800 -0.117 0.000 1.090 444 F CA 1.834 59.460 58.000 -0.623 0.000 1.323 444 F CB -0.507 37.926 39.000 -0.944 0.000 1.028 444 F HN 0.032 nan 8.300 nan 0.000 0.492 445 T N -0.174 114.428 114.554 0.079 0.000 2.746 445 T HA -0.172 4.180 4.350 0.004 0.000 0.267 445 T C 1.479 176.274 174.700 0.159 0.000 1.039 445 T CA 1.679 63.888 62.100 0.182 0.000 1.142 445 T CB -0.335 68.593 68.868 0.099 0.000 0.866 445 T HN 0.168 nan 8.240 nan 0.000 0.444 446 D N 0.118 120.584 120.400 0.111 0.000 2.097 446 D HA -0.112 4.530 4.640 0.004 0.000 0.195 446 D C 1.918 178.159 176.300 -0.098 0.000 0.989 446 D CA 1.022 55.112 54.000 0.150 0.000 0.827 446 D CB -0.450 40.603 40.800 0.422 0.000 0.966 446 D HN 0.438 nan 8.370 nan 0.000 0.456 447 H N 0.342 119.116 119.070 -0.494 0.000 2.363 447 H HA 0.002 4.560 4.556 0.004 0.000 0.301 447 H C 1.578 176.487 175.328 -0.697 0.000 1.074 447 H CA 1.101 56.625 56.048 -0.873 0.000 1.354 447 H CB 0.520 29.660 29.762 -1.037 0.000 1.397 447 H HN 0.064 nan 8.280 nan 0.000 0.516 448 Q N -1.238 118.145 119.800 -0.696 0.000 2.354 448 Q HA -0.044 4.298 4.340 0.004 0.000 0.203 448 Q C 1.815 177.311 176.000 -0.840 0.000 0.933 448 Q CA 0.497 55.667 55.803 -1.055 0.000 0.901 448 Q CB 0.483 28.180 28.738 -1.734 0.000 1.007 448 Q HN 0.621 nan 8.270 nan 0.000 0.495 449 W N -0.916 120.193 121.300 -0.318 0.000 3.638 449 W HA 0.109 4.771 4.660 0.004 0.000 0.226 449 W C 1.817 178.305 176.519 -0.053 0.000 1.065 449 W CA 0.088 57.347 57.345 -0.144 0.000 1.751 449 W CB 0.064 29.476 29.460 -0.080 0.000 0.873 449 W HN -0.179 nan 8.180 nan 0.000 0.786 450 V N 1.109 121.167 119.914 0.240 0.000 2.302 450 V HA -0.161 3.961 4.120 0.004 0.000 0.243 450 V C 2.479 178.677 176.094 0.174 0.000 1.036 450 V CA 2.339 64.798 62.300 0.264 0.000 1.020 450 V CB -1.502 30.497 31.823 0.293 0.000 0.657 450 V HN 0.047 nan 8.190 nan 0.000 0.453 451 A N 1.370 124.241 122.820 0.085 0.000 1.883 451 A HA -0.136 4.186 4.320 0.004 0.000 0.217 451 A C 0.729 178.325 177.584 0.020 0.000 1.186 451 A CA 2.334 54.411 52.037 0.067 0.000 0.624 451 A CB -1.979 17.037 19.000 0.026 0.000 0.822 451 A HN 0.583 nan 8.150 nan 0.000 0.444 452 P HA -0.016 nan 4.420 nan 0.000 0.222 452 P C 1.512 178.829 177.300 0.028 0.000 1.153 452 P CA 1.606 64.674 63.100 -0.053 0.000 0.798 452 P CB -0.101 31.507 31.700 -0.154 0.000 0.796 453 A N 0.219 123.094 122.820 0.091 0.000 1.873 453 A HA -0.100 4.222 4.320 0.004 0.000 0.215 453 A C 2.430 180.135 177.584 0.203 0.000 1.186 453 A CA 1.732 53.874 52.037 0.175 0.000 0.616 453 A CB -1.603 17.555 19.000 0.263 0.000 0.823 453 A HN 0.045 nan 8.150 nan 0.000 0.442 454 V N -0.120 119.879 119.914 0.142 0.000 2.358 454 V HA -0.198 3.924 4.120 0.004 0.000 0.246 454 V C 3.055 179.183 176.094 0.057 0.000 1.047 454 V CA 1.707 64.009 62.300 0.003 0.000 1.035 454 V CB -1.243 30.569 31.823 -0.018 0.000 0.658 454 V HN 0.611 nan 8.190 nan 0.000 0.452 455 A N -0.061 122.802 122.820 0.073 0.000 1.917 455 A HA -0.285 4.037 4.320 0.004 0.000 0.219 455 A C 2.403 180.040 177.584 0.089 0.000 1.182 455 A CA 2.827 54.910 52.037 0.077 0.000 0.633 455 A CB -1.029 18.003 19.000 0.052 0.000 0.819 455 A HN 0.510 nan 8.150 nan 0.000 0.448 456 T N -0.064 114.539 114.554 0.082 0.000 2.770 456 T HA 0.073 4.425 4.350 0.004 0.000 0.263 456 T C 2.284 177.070 174.700 0.144 0.000 1.039 456 T CA 1.502 63.660 62.100 0.097 0.000 1.142 456 T CB -0.500 68.419 68.868 0.086 0.000 0.868 456 T HN 0.620 nan 8.240 nan 0.000 0.435 457 A N 2.130 125.003 122.820 0.089 0.000 1.883 457 A HA -0.202 4.120 4.320 0.004 0.000 0.217 457 A C 2.122 179.802 177.584 0.159 0.000 1.186 457 A CA 1.940 53.970 52.037 -0.011 0.000 0.624 457 A CB -0.776 17.974 19.000 -0.417 0.000 0.822 457 A HN 0.354 nan 8.150 nan 0.000 0.444 458 D N -0.045 120.485 120.400 0.217 0.000 2.097 458 D HA -0.120 4.522 4.640 0.004 0.000 0.195 458 D C 1.953 178.399 176.300 0.243 0.000 0.989 458 D CA 1.226 55.402 54.000 0.293 0.000 0.827 458 D CB -0.363 40.558 40.800 0.201 0.000 0.966 458 D HN 0.465 nan 8.370 nan 0.000 0.456 459 L N 0.147 121.502 121.223 0.219 0.000 2.093 459 L HA -0.149 4.194 4.340 0.004 0.000 0.208 459 L C 2.528 179.637 176.870 0.398 0.000 1.085 459 L CA 0.916 55.925 54.840 0.283 0.000 0.755 459 L CB -0.399 41.809 42.059 0.249 0.000 0.904 459 L HN 0.176 nan 8.230 nan 0.000 0.435 460 H N -0.209 119.022 119.070 0.269 0.000 2.321 460 H HA -0.104 4.454 4.556 0.004 0.000 0.300 460 H C 2.280 177.812 175.328 0.340 0.000 1.087 460 H CA 1.615 57.852 56.048 0.314 0.000 1.319 460 H CB 0.071 29.914 29.762 0.134 0.000 1.379 460 H HN 0.360 nan 8.280 nan 0.000 0.501 461 A N 0.892 123.945 122.820 0.387 0.000 1.902 461 A HA -0.223 4.099 4.320 0.004 0.000 0.217 461 A C 2.378 180.072 177.584 0.184 0.000 1.181 461 A CA 1.820 54.028 52.037 0.285 0.000 0.623 461 A CB -0.669 18.532 19.000 0.334 0.000 0.818 461 A HN 0.494 nan 8.150 nan 0.000 0.443 462 Q N -1.877 118.008 119.800 0.142 0.000 2.170 462 Q HA -0.176 4.166 4.340 0.004 0.000 0.203 462 Q C 0.608 176.496 176.000 -0.186 0.000 0.976 462 Q CA 1.511 57.279 55.803 -0.059 0.000 0.858 462 Q CB -0.141 28.511 28.738 -0.144 0.000 0.907 462 Q HN 0.758 nan 8.270 nan 0.000 0.433 463 Y N -0.950 119.435 120.300 0.142 0.000 2.583 463 Y HA 0.299 4.851 4.550 0.004 0.000 0.294 463 Y C 1.206 177.156 175.900 0.083 0.000 1.170 463 Y CA 0.397 58.532 58.100 0.060 0.000 1.265 463 Y CB 0.738 39.162 38.460 -0.060 0.000 1.119 463 Y HN 0.297 nan 8.280 nan 0.000 0.522 464 G N -0.514 108.404 108.800 0.196 0.000 2.179 464 G HA2 -0.291 3.671 3.960 0.004 0.000 0.260 464 G HA3 -0.291 3.671 3.960 0.004 0.000 0.260 464 G C 0.228 175.234 174.900 0.177 0.000 0.977 464 G CA 0.271 45.458 45.100 0.146 0.000 0.641 464 G HN 0.258 nan 8.290 nan 0.000 0.533 465 S N 2.313 118.181 115.700 0.280 0.000 2.505 465 S HA 0.479 4.951 4.470 0.004 0.000 0.276 465 S C -2.062 172.667 174.600 0.215 0.000 1.274 465 S CA -0.689 57.685 58.200 0.290 0.000 1.053 465 S CB 1.394 64.893 63.200 0.499 0.000 0.919 465 S HN 0.227 nan 8.310 nan 0.000 0.490 466 P HA 0.117 nan 4.420 nan 0.000 0.262 466 P C -0.713 176.627 177.300 0.068 0.000 1.199 466 P CA 0.226 63.378 63.100 0.086 0.000 0.763 466 P CB 0.191 31.978 31.700 0.145 0.000 0.790 467 T N 3.748 118.248 114.554 -0.089 0.000 2.841 467 T HA 0.534 4.886 4.350 0.004 0.000 0.283 467 T C -0.949 173.564 174.700 -0.312 0.000 1.000 467 T CA -0.255 61.810 62.100 -0.058 0.000 0.977 467 T CB 0.727 69.654 68.868 0.098 0.000 0.979 467 T HN 0.114 nan 8.240 nan 0.000 0.446 468 Y N 1.286 121.543 120.300 -0.072 0.000 2.386 468 Y HA 0.619 5.171 4.550 0.004 0.000 0.334 468 Y C -0.802 175.157 175.900 0.099 0.000 1.002 468 Y CA -1.148 56.877 58.100 -0.125 0.000 1.068 468 Y CB 1.568 39.545 38.460 -0.805 0.000 1.203 468 Y HN 0.660 nan 8.280 nan 0.000 0.443 469 F N 4.972 125.183 119.950 0.435 0.000 2.508 469 F HA 0.638 5.167 4.527 0.004 0.000 0.325 469 F C -1.141 174.999 175.800 0.567 0.000 1.090 469 F CA -1.184 56.983 58.000 0.279 0.000 0.945 469 F CB 1.061 40.064 39.000 0.005 0.000 1.156 469 F HN 0.435 nan 8.300 nan 0.000 0.463 470 Y N 2.753 122.996 120.300 -0.094 0.000 2.553 470 Y HA 0.869 5.421 4.550 0.004 0.000 0.347 470 Y C -1.672 174.122 175.900 -0.177 0.000 1.019 470 Y CA -1.889 56.185 58.100 -0.043 0.000 1.032 470 Y CB 1.127 39.557 38.460 -0.048 0.000 1.284 470 Y HN 0.736 nan 8.280 nan 0.000 0.466 471 A N 3.668 126.580 122.820 0.153 0.000 2.319 471 A HA 0.619 4.942 4.320 0.004 0.000 0.310 471 A C -2.086 175.701 177.584 0.338 0.000 1.152 471 A CA -0.521 51.546 52.037 0.051 0.000 0.783 471 A CB 0.207 19.043 19.000 -0.274 0.000 1.184 471 A HN 0.744 nan 8.150 nan 0.000 0.474 472 F N 2.908 123.017 119.950 0.264 0.000 2.371 472 F HA 0.484 5.013 4.527 0.004 0.000 0.363 472 F C -0.502 175.370 175.800 0.120 0.000 1.122 472 F CA -0.150 57.958 58.000 0.179 0.000 1.129 472 F CB 0.628 39.734 39.000 0.177 0.000 1.173 472 F HN 0.607 nan 8.300 nan 0.000 0.489 473 Y N 4.938 124.942 120.300 -0.494 0.000 2.722 473 Y HA 0.224 4.776 4.550 0.004 0.000 0.314 473 Y C -0.248 175.521 175.900 -0.218 0.000 1.008 473 Y CA -0.544 57.393 58.100 -0.272 0.000 1.294 473 Y CB -0.030 38.222 38.460 -0.346 0.000 1.231 473 Y HN 0.633 nan 8.280 nan 0.000 0.558 474 H N -0.036 118.751 119.070 -0.471 0.000 2.977 474 H HA 0.573 5.131 4.556 0.004 0.000 0.350 474 H C -1.159 174.221 175.328 0.086 0.000 1.238 474 H CA -1.097 54.768 56.048 -0.304 0.000 1.124 474 H CB 1.484 30.868 29.762 -0.629 0.000 1.866 474 H HN 0.349 nan 8.280 nan 0.000 0.550 475 H N -0.886 117.809 119.070 -0.624 0.000 2.984 475 H HA 0.413 4.971 4.556 0.004 0.000 0.298 475 H C -1.005 174.205 175.328 -0.198 0.000 1.378 475 H CA -0.912 55.067 56.048 -0.115 0.000 1.241 475 H CB -0.247 29.517 29.762 0.003 0.000 1.894 475 H HN 0.831 nan 8.280 nan 0.000 0.511 476 c N 1.025 119.701 118.600 0.127 0.000 2.534 476 c HA 0.458 5.030 4.570 0.004 0.000 0.385 476 c C 0.511 174.565 174.090 -0.061 0.000 1.264 476 c CA -0.755 55.615 56.329 0.070 0.000 2.342 476 c CB 0.625 43.248 42.510 0.189 0.000 2.564 476 c HN 0.907 nan 8.230 nan 0.000 0.603 477 Q N 1.826 121.568 119.800 -0.096 0.000 2.297 477 Q HA 0.484 4.826 4.340 0.004 0.000 0.267 477 Q C 0.406 176.354 176.000 -0.087 0.000 1.006 477 Q CA 0.554 56.306 55.803 -0.083 0.000 0.896 477 Q CB 0.891 29.587 28.738 -0.070 0.000 1.186 477 Q HN 1.095 nan 8.270 nan 0.000 0.392 478 S N 1.581 117.249 115.700 -0.052 0.000 2.703 478 S HA 0.274 4.747 4.470 0.004 0.000 0.273 478 S C -0.287 174.285 174.600 -0.045 0.000 1.178 478 S CA -0.869 57.296 58.200 -0.059 0.000 0.838 478 S CB 1.103 64.277 63.200 -0.044 0.000 1.178 478 S HN 0.610 nan 8.310 nan 0.000 0.494 479 E N -0.004 120.169 120.200 -0.045 0.000 2.498 479 E HA 0.241 4.593 4.350 0.004 0.000 0.203 479 E C 0.832 177.409 176.600 -0.039 0.000 1.013 479 E CA 0.019 56.393 56.400 -0.042 0.000 0.927 479 E CB -0.048 29.629 29.700 -0.037 0.000 1.012 479 E HN 0.614 nan 8.360 nan 0.000 0.482 480 M N 0.394 119.977 119.600 -0.028 0.000 2.630 480 M HA -0.016 4.467 4.480 0.004 0.000 0.254 480 M C 0.748 177.028 176.300 -0.033 0.000 1.092 480 M CA 1.073 56.364 55.300 -0.015 0.000 1.087 480 M CB 0.254 32.866 32.600 0.020 0.000 1.453 480 M HN -0.182 nan 8.290 nan 0.000 0.509 481 K N -0.052 120.305 120.400 -0.072 0.000 2.578 481 K HA 0.360 4.682 4.320 0.004 0.000 0.269 481 K C -2.879 173.581 176.600 -0.234 0.000 0.941 481 K CA -1.494 54.707 56.287 -0.143 0.000 0.847 481 K CB 1.860 34.294 32.500 -0.111 0.000 1.397 481 K HN -0.303 nan 8.250 nan 0.000 0.422 482 P HA 0.048 nan 4.420 nan 0.000 0.272 482 P C 0.278 177.236 177.300 -0.569 0.000 1.223 482 P CA -0.334 62.419 63.100 -0.578 0.000 0.784 482 P CB 1.065 32.118 31.700 -1.078 0.000 0.923 483 S N 1.303 116.811 115.700 -0.320 0.000 2.423 483 S HA -0.125 4.347 4.470 0.004 0.000 0.231 483 S C 1.520 176.107 174.600 -0.022 0.000 1.014 483 S CA 0.433 58.567 58.200 -0.110 0.000 0.965 483 S CB -1.069 62.129 63.200 -0.002 0.000 0.785 483 S HN 0.726 nan 8.310 nan 0.000 0.495 484 W N 1.788 123.124 121.300 0.061 0.000 2.800 484 W HA 0.517 5.180 4.660 0.004 0.000 0.249 484 W C 0.579 177.133 176.519 0.058 0.000 1.294 484 W CA -0.373 57.008 57.345 0.060 0.000 1.402 484 W CB -0.769 28.719 29.460 0.047 0.000 1.126 484 W HN 0.361 nan 8.180 nan 0.000 0.652 485 A N 2.501 125.236 122.820 -0.142 0.000 2.371 485 A HA 0.209 4.531 4.320 0.004 0.000 0.257 485 A C -0.012 177.534 177.584 -0.063 0.000 1.089 485 A CA -0.112 51.856 52.037 -0.115 0.000 0.794 485 A CB 0.360 19.069 19.000 -0.486 0.000 1.029 485 A HN 0.077 nan 8.150 nan 0.000 0.488 486 D N 0.503 120.857 120.400 -0.077 0.000 2.388 486 D HA 0.247 4.889 4.640 0.004 0.000 0.254 486 D C 0.481 176.410 176.300 -0.618 0.000 1.111 486 D CA -0.001 53.840 54.000 -0.266 0.000 0.993 486 D CB 1.015 41.765 40.800 -0.084 0.000 1.118 486 D HN 0.508 nan 8.370 nan 0.000 0.502 487 S N -0.402 114.843 115.700 -0.758 0.000 2.931 487 S HA 0.164 4.636 4.470 0.004 0.000 0.342 487 S C -0.212 174.255 174.600 -0.221 0.000 1.220 487 S CA -0.233 57.712 58.200 -0.425 0.000 1.045 487 S CB -0.362 62.816 63.200 -0.037 0.000 0.758 487 S HN 0.438 nan 8.310 nan 0.000 0.508 488 A N 4.277 127.007 122.820 -0.149 0.000 2.284 488 A HA 0.579 4.901 4.320 0.004 0.000 0.317 488 A C -0.348 177.213 177.584 -0.039 0.000 1.120 488 A CA -0.681 51.297 52.037 -0.098 0.000 0.900 488 A CB 0.163 19.118 19.000 -0.075 0.000 1.319 488 A HN 0.983 nan 8.150 nan 0.000 0.494 489 H N -0.677 118.278 119.070 -0.192 0.000 3.046 489 H HA 0.368 4.926 4.556 0.004 0.000 0.303 489 H C 1.338 176.653 175.328 -0.021 0.000 1.002 489 H CA 1.508 57.443 56.048 -0.189 0.000 1.460 489 H CB 0.164 29.803 29.762 -0.206 0.000 1.493 489 H HN 1.481 nan 8.280 nan 0.000 0.559 490 G N 4.416 113.062 108.800 -0.257 0.000 2.213 490 G HA2 -0.289 3.673 3.960 0.004 0.000 0.236 490 G HA3 -0.289 3.673 3.960 0.004 0.000 0.236 490 G C 1.104 176.160 174.900 0.261 0.000 0.991 490 G CA 0.343 45.471 45.100 0.047 0.000 0.629 490 G HN 0.624 nan 8.290 nan 0.000 0.517 491 D N 1.067 121.571 120.400 0.174 0.000 2.350 491 D HA 0.011 4.653 4.640 0.004 0.000 0.216 491 D C 2.383 178.789 176.300 0.178 0.000 0.968 491 D CA 1.177 55.325 54.000 0.246 0.000 0.894 491 D CB 0.016 40.973 40.800 0.262 0.000 0.909 491 D HN 0.755 nan 8.370 nan 0.000 0.520 492 E N 0.734 120.880 120.200 -0.089 0.000 2.299 492 E HA -0.073 4.280 4.350 0.004 0.000 0.193 492 E C 1.936 178.391 176.600 -0.242 0.000 0.998 492 E CA 0.312 56.416 56.400 -0.493 0.000 0.851 492 E CB -0.455 28.710 29.700 -0.893 0.000 0.795 492 E HN 0.073 nan 8.360 nan 0.000 0.492 493 V N 2.264 122.110 119.914 -0.112 0.000 2.287 493 V HA -0.190 3.932 4.120 0.004 0.000 0.248 493 V C -0.513 175.375 176.094 -0.344 0.000 1.053 493 V CA 2.328 64.555 62.300 -0.121 0.000 1.027 493 V CB -1.513 30.314 31.823 0.006 0.000 0.646 493 V HN 0.264 nan 8.190 nan 0.000 0.447 494 P HA -0.130 nan 4.420 nan 0.000 0.220 494 P C 1.155 178.009 177.300 -0.744 0.000 1.148 494 P CA 1.504 64.085 63.100 -0.865 0.000 0.803 494 P CB -0.084 31.070 31.700 -0.910 0.000 0.782 495 Y N -1.364 118.717 120.300 -0.365 0.000 2.269 495 Y HA -0.081 4.472 4.550 0.004 0.000 0.294 495 Y C 2.401 177.991 175.900 -0.518 0.000 1.120 495 Y CA 0.620 58.503 58.100 -0.362 0.000 1.159 495 Y CB -1.362 36.990 38.460 -0.179 0.000 1.024 495 Y HN -0.293 nan 8.280 nan 0.000 0.532 496 V N -0.858 118.738 119.914 -0.530 0.000 2.392 496 V HA -0.283 3.839 4.120 0.004 0.000 0.249 496 V C 1.221 176.841 176.094 -0.790 0.000 1.059 496 V CA 1.752 63.545 62.300 -0.845 0.000 1.051 496 V CB -0.638 30.627 31.823 -0.930 0.000 0.658 496 V HN 0.292 nan 8.190 nan 0.000 0.455 497 F N 0.069 119.776 119.950 -0.405 0.000 2.641 497 F HA 0.482 5.011 4.527 0.004 0.000 0.302 497 F C 1.728 177.304 175.800 -0.373 0.000 1.098 497 F CA 0.432 58.215 58.000 -0.362 0.000 1.318 497 F CB -0.081 38.679 39.000 -0.401 0.000 1.035 497 F HN 0.219 nan 8.300 nan 0.000 0.551 498 G N 0.697 109.305 108.800 -0.319 0.000 2.160 498 G HA2 -0.335 3.627 3.960 0.004 0.000 0.251 498 G HA3 -0.335 3.627 3.960 0.004 0.000 0.251 498 G C 1.278 175.951 174.900 -0.379 0.000 1.008 498 G CA 0.600 45.485 45.100 -0.358 0.000 0.724 498 G HN 0.462 nan 8.290 nan 0.000 0.514 499 I N 0.576 120.879 120.570 -0.446 0.000 2.248 499 I HA -0.154 4.019 4.170 0.004 0.000 0.248 499 I C 0.363 176.170 176.117 -0.516 0.000 1.107 499 I CA 1.775 62.829 61.300 -0.410 0.000 1.373 499 I CB -0.795 36.957 38.000 -0.414 0.000 1.055 499 I HN 0.188 nan 8.210 nan 0.000 0.418 500 P HA -0.166 nan 4.420 nan 0.000 0.219 500 P C 1.781 178.799 177.300 -0.471 0.000 1.146 500 P CA 1.388 63.806 63.100 -1.136 0.000 0.808 500 P CB -0.097 30.909 31.700 -1.157 0.000 0.779 501 M N -1.963 117.423 119.600 -0.357 0.000 2.374 501 M HA -0.085 4.397 4.480 0.004 0.000 0.264 501 M C 1.331 177.555 176.300 -0.127 0.000 1.067 501 M CA 1.295 56.472 55.300 -0.206 0.000 1.103 501 M CB -0.474 32.014 32.600 -0.186 0.000 1.402 501 M HN -0.003 nan 8.290 nan 0.000 0.444 502 I N -1.504 118.992 120.570 -0.124 0.000 3.194 502 I HA 0.292 4.464 4.170 0.004 0.000 0.271 502 I C 1.216 177.332 176.117 -0.003 0.000 1.150 502 I CA 0.920 62.189 61.300 -0.052 0.000 1.440 502 I CB -0.417 37.557 38.000 -0.043 0.000 1.276 502 I HN 0.262 nan 8.210 nan 0.000 0.457 503 G N 1.552 110.374 108.800 0.037 0.000 2.369 503 G HA2 0.095 4.057 3.960 0.004 0.000 0.307 503 G HA3 0.095 4.057 3.960 0.004 0.000 0.307 503 G C -3.043 172.015 174.900 0.262 0.000 1.327 503 G CA -0.888 44.311 45.100 0.165 0.000 0.963 503 G HN -0.109 nan 8.290 nan 0.000 0.590 504 P HA 0.380 nan 4.420 nan 0.000 0.269 504 P C 0.319 177.676 177.300 0.094 0.000 1.209 504 P CA 0.487 63.654 63.100 0.111 0.000 0.776 504 P CB 1.064 32.730 31.700 -0.056 0.000 0.876 505 T N -2.513 112.105 114.554 0.106 0.000 2.883 505 T HA 0.284 4.636 4.350 0.004 0.000 0.284 505 T C 1.048 175.770 174.700 0.037 0.000 1.041 505 T CA -0.634 61.514 62.100 0.080 0.000 1.007 505 T CB 1.425 70.361 68.868 0.114 0.000 1.220 505 T HN 0.368 nan 8.240 nan 0.000 0.552 506 E N -0.492 119.723 120.200 0.025 0.000 2.153 506 E HA -0.024 4.328 4.350 0.004 0.000 0.194 506 E C 1.768 178.331 176.600 -0.061 0.000 0.988 506 E CA 0.755 57.154 56.400 -0.002 0.000 0.811 506 E CB -0.151 29.565 29.700 0.026 0.000 0.746 506 E HN 0.561 nan 8.360 nan 0.000 0.466 507 L N -0.641 120.497 121.223 -0.142 0.000 2.127 507 L HA 0.001 4.344 4.340 0.004 0.000 0.203 507 L C 0.291 176.795 176.870 -0.610 0.000 1.080 507 L CA 0.401 54.988 54.840 -0.422 0.000 0.768 507 L CB 0.196 41.805 42.059 -0.750 0.000 0.924 507 L HN 0.038 nan 8.230 nan 0.000 0.444 508 F N -0.119 119.769 119.950 -0.103 0.000 2.310 508 F HA 0.168 4.697 4.527 0.004 0.000 0.365 508 F C 0.638 176.368 175.800 -0.117 0.000 1.080 508 F CA -0.803 57.141 58.000 -0.093 0.000 1.187 508 F CB 0.496 39.437 39.000 -0.098 0.000 1.465 508 F HN -0.140 nan 8.300 nan 0.000 0.496 509 S N 0.391 116.083 115.700 -0.012 0.000 4.120 509 S HA 0.331 4.803 4.470 0.004 0.000 0.196 509 S C -0.077 174.422 174.600 -0.169 0.000 1.447 509 S CA -0.679 57.472 58.200 -0.081 0.000 0.939 509 S CB -0.833 62.329 63.200 -0.064 0.000 1.496 509 S HN 0.451 nan 8.310 nan 0.000 0.460 510 c N 2.470 120.852 118.600 -0.363 0.000 2.370 510 c HA 0.500 5.073 4.570 0.004 0.000 0.354 510 c C 0.895 174.571 174.090 -0.690 0.000 1.218 510 c CA -0.893 55.070 56.329 -0.611 0.000 2.154 510 c CB 0.327 42.139 42.510 -1.164 0.000 2.391 510 c HN 0.780 nan 8.230 nan 0.000 0.540 511 N N 1.572 120.007 118.700 -0.441 0.000 2.521 511 N HA 0.340 5.082 4.740 0.004 0.000 0.236 511 N C -1.078 174.306 175.510 -0.210 0.000 1.067 511 N CA -0.217 52.664 53.050 -0.281 0.000 0.939 511 N CB -0.205 38.203 38.487 -0.131 0.000 1.201 511 N HN 0.384 nan 8.380 nan 0.000 0.511 512 F N 0.855 120.801 119.950 -0.006 0.000 2.389 512 F HA 0.327 4.856 4.527 0.004 0.000 0.337 512 F C 1.436 177.241 175.800 0.009 0.000 1.112 512 F CA -0.623 57.377 58.000 -0.000 0.000 1.192 512 F CB 0.907 39.889 39.000 -0.030 0.000 1.185 512 F HN 0.314 nan 8.300 nan 0.000 0.552 513 S N 1.497 117.349 115.700 0.254 0.000 2.704 513 S HA 0.436 4.908 4.470 0.004 0.000 0.305 513 S C 0.781 175.437 174.600 0.094 0.000 1.107 513 S CA -0.935 57.346 58.200 0.135 0.000 0.993 513 S CB 1.760 65.025 63.200 0.108 0.000 1.110 513 S HN 0.624 nan 8.310 nan 0.000 0.534 514 K N 1.130 121.559 120.400 0.049 0.000 2.127 514 K HA -0.220 4.102 4.320 0.004 0.000 0.208 514 K C 1.820 178.421 176.600 0.003 0.000 1.047 514 K CA 2.134 58.430 56.287 0.016 0.000 0.927 514 K CB -0.636 31.868 32.500 0.007 0.000 0.716 514 K HN 0.637 nan 8.250 nan 0.000 0.450 515 N N 0.640 119.348 118.700 0.014 0.000 2.069 515 N HA -0.163 4.579 4.740 0.004 0.000 0.191 515 N C 1.423 176.929 175.510 -0.007 0.000 1.031 515 N CA 1.162 54.200 53.050 -0.020 0.000 0.852 515 N CB -0.041 38.432 38.487 -0.023 0.000 1.018 515 N HN 0.179 nan 8.380 nan 0.000 0.423 516 D N 0.615 121.082 120.400 0.112 0.000 2.123 516 D HA -0.122 4.521 4.640 0.004 0.000 0.196 516 D C 2.074 178.396 176.300 0.037 0.000 0.992 516 D CA 0.845 54.984 54.000 0.232 0.000 0.833 516 D CB -0.360 40.643 40.800 0.339 0.000 0.954 516 D HN 0.066 nan 8.370 nan 0.000 0.455 517 V N 1.044 120.915 119.914 -0.071 0.000 2.332 517 V HA -0.244 3.878 4.120 0.004 0.000 0.248 517 V C 2.341 178.360 176.094 -0.125 0.000 1.055 517 V CA 1.250 63.460 62.300 -0.150 0.000 1.038 517 V CB -0.262 31.491 31.823 -0.116 0.000 0.651 517 V HN 0.160 nan 8.190 nan 0.000 0.450 518 M N -1.072 118.477 119.600 -0.086 0.000 2.288 518 M HA 0.025 4.507 4.480 0.004 0.000 0.266 518 M C 1.901 178.133 176.300 -0.114 0.000 1.072 518 M CA 1.282 56.525 55.300 -0.094 0.000 1.132 518 M CB -1.180 31.374 32.600 -0.077 0.000 1.386 518 M HN 0.330 nan 8.290 nan 0.000 0.432 519 L N -0.814 120.344 121.223 -0.108 0.000 2.109 519 L HA -0.065 4.277 4.340 0.004 0.000 0.207 519 L C 2.485 179.312 176.870 -0.071 0.000 1.086 519 L CA 1.600 56.355 54.840 -0.142 0.000 0.760 519 L CB -0.944 40.946 42.059 -0.282 0.000 0.910 519 L HN 0.293 nan 8.230 nan 0.000 0.437 520 S N -0.712 114.997 115.700 0.016 0.000 2.356 520 S HA -0.200 4.272 4.470 0.004 0.000 0.223 520 S C 2.200 176.627 174.600 -0.288 0.000 1.032 520 S CA 1.289 59.436 58.200 -0.089 0.000 1.005 520 S CB -0.478 62.585 63.200 -0.229 0.000 0.867 520 S HN 0.655 nan 8.310 nan 0.000 0.449 521 A N 0.851 123.484 122.820 -0.312 0.000 1.892 521 A HA -0.080 4.242 4.320 0.004 0.000 0.218 521 A C 2.364 179.813 177.584 -0.226 0.000 1.188 521 A CA 2.058 53.867 52.037 -0.381 0.000 0.631 521 A CB -1.239 17.654 19.000 -0.178 0.000 0.822 521 A HN 0.457 nan 8.150 nan 0.000 0.447 522 V N -0.461 119.343 119.914 -0.183 0.000 2.295 522 V HA -0.248 3.874 4.120 0.004 0.000 0.246 522 V C 2.607 178.580 176.094 -0.201 0.000 1.049 522 V CA 2.082 64.246 62.300 -0.226 0.000 1.024 522 V CB -0.740 30.971 31.823 -0.187 0.000 0.648 522 V HN 0.394 nan 8.190 nan 0.000 0.447 523 V N -0.581 119.256 119.914 -0.128 0.000 2.295 523 V HA -0.332 3.790 4.120 0.004 0.000 0.246 523 V C 2.361 178.368 176.094 -0.145 0.000 1.049 523 V CA 2.438 64.654 62.300 -0.141 0.000 1.024 523 V CB -0.593 31.000 31.823 -0.383 0.000 0.648 523 V HN 0.456 nan 8.190 nan 0.000 0.447 524 M N -0.572 118.887 119.600 -0.235 0.000 2.159 524 M HA -0.164 4.318 4.480 0.004 0.000 0.263 524 M C 2.264 178.646 176.300 0.136 0.000 1.063 524 M CA 1.914 57.136 55.300 -0.130 0.000 1.110 524 M CB -0.759 31.666 32.600 -0.292 0.000 1.374 524 M HN 0.373 nan 8.290 nan 0.000 0.411 525 T N -0.229 114.404 114.554 0.133 0.000 2.708 525 T HA -0.161 4.192 4.350 0.004 0.000 0.266 525 T C 1.513 176.325 174.700 0.186 0.000 1.037 525 T CA 1.383 63.574 62.100 0.152 0.000 1.146 525 T CB -0.338 68.544 68.868 0.024 0.000 0.865 525 T HN 0.257 nan 8.240 nan 0.000 0.435 526 Y N -0.058 120.406 120.300 0.272 0.000 2.145 526 Y HA -0.054 4.498 4.550 0.004 0.000 0.286 526 Y C 2.384 178.481 175.900 0.327 0.000 1.145 526 Y CA 0.169 58.476 58.100 0.344 0.000 1.148 526 Y CB -0.726 38.082 38.460 0.581 0.000 0.981 526 Y HN 0.338 nan 8.280 nan 0.000 0.507 527 W N 0.414 121.803 121.300 0.148 0.000 2.355 527 W HA -0.240 4.422 4.660 0.004 0.000 0.309 527 W C 2.444 178.976 176.519 0.021 0.000 1.206 527 W CA 2.005 59.353 57.345 0.005 0.000 1.284 527 W CB -0.553 28.829 29.460 -0.130 0.000 1.145 527 W HN 0.213 nan 8.180 nan 0.000 0.502 528 T N -3.241 111.465 114.554 0.253 0.000 2.985 528 T HA -0.081 4.271 4.350 0.004 0.000 0.266 528 T C 1.237 176.000 174.700 0.106 0.000 1.076 528 T CA 1.149 63.329 62.100 0.134 0.000 1.135 528 T CB -0.750 68.191 68.868 0.121 0.000 0.890 528 T HN 0.184 nan 8.240 nan 0.000 0.480 529 N N 0.344 119.127 118.700 0.138 0.000 2.069 529 N HA -0.044 4.698 4.740 0.004 0.000 0.191 529 N C 1.495 177.046 175.510 0.068 0.000 1.031 529 N CA 1.335 54.444 53.050 0.097 0.000 0.852 529 N CB -0.321 38.243 38.487 0.128 0.000 1.018 529 N HN 0.326 nan 8.380 nan 0.000 0.423 530 F N 2.006 121.895 119.950 -0.101 0.000 2.102 530 F HA -0.135 4.394 4.527 0.004 0.000 0.298 530 F C 2.315 178.037 175.800 -0.130 0.000 1.105 530 F CA 1.286 59.167 58.000 -0.198 0.000 1.239 530 F CB -0.449 38.345 39.000 -0.344 0.000 0.991 530 F HN -0.032 nan 8.300 nan 0.000 0.474 531 A N 0.189 122.989 122.820 -0.035 0.000 1.917 531 A HA -0.258 4.065 4.320 0.004 0.000 0.219 531 A C 2.232 179.745 177.584 -0.119 0.000 1.182 531 A CA 2.181 54.153 52.037 -0.107 0.000 0.633 531 A CB -0.714 18.269 19.000 -0.029 0.000 0.819 531 A HN 0.499 nan 8.150 nan 0.000 0.448 532 K N -1.408 118.951 120.400 -0.069 0.000 2.062 532 K HA -0.065 4.257 4.320 0.004 0.000 0.205 532 K C 1.842 178.396 176.600 -0.077 0.000 1.051 532 K CA 1.760 58.018 56.287 -0.049 0.000 0.941 532 K CB -0.086 32.405 32.500 -0.015 0.000 0.719 532 K HN 0.707 nan 8.250 nan 0.000 0.440 533 T N -5.181 109.306 114.554 -0.111 0.000 2.986 533 T HA 0.260 4.612 4.350 0.004 0.000 0.264 533 T C 1.219 175.826 174.700 -0.154 0.000 0.964 533 T CA 0.324 62.365 62.100 -0.097 0.000 0.895 533 T CB 1.143 69.984 68.868 -0.047 0.000 1.163 533 T HN 0.275 nan 8.240 nan 0.000 0.517 534 G N 1.237 109.842 108.800 -0.325 0.000 2.176 534 G HA2 -0.162 3.800 3.960 0.004 0.000 0.253 534 G HA3 -0.162 3.800 3.960 0.004 0.000 0.253 534 G C -0.347 174.466 174.900 -0.146 0.000 0.979 534 G CA 0.181 45.026 45.100 -0.425 0.000 0.641 534 G HN 0.814 nan 8.290 nan 0.000 0.530 535 D N -0.471 119.867 120.400 -0.102 0.000 2.686 535 D HA 0.475 5.117 4.640 0.004 0.000 0.249 535 D C -1.463 174.756 176.300 -0.135 0.000 1.260 535 D CA -1.710 52.211 54.000 -0.132 0.000 0.910 535 D CB 2.151 42.952 40.800 0.002 0.000 1.323 535 D HN -0.006 nan 8.370 nan 0.000 0.561 536 P HA -0.014 nan 4.420 nan 0.000 0.230 536 P C 0.517 177.944 177.300 0.211 0.000 1.158 536 P CA 0.455 63.522 63.100 -0.055 0.000 0.769 536 P CB 0.475 31.969 31.700 -0.343 0.000 0.807 537 N N -0.622 118.150 118.700 0.120 0.000 2.422 537 N HA -0.000 4.742 4.740 0.004 0.000 0.181 537 N C 0.403 175.983 175.510 0.117 0.000 1.080 537 N CA 0.619 53.784 53.050 0.192 0.000 0.893 537 N CB 0.161 38.756 38.487 0.180 0.000 0.973 537 N HN 0.245 nan 8.380 nan 0.000 0.456 538 Q N 0.276 120.121 119.800 0.075 0.000 2.327 538 Q HA 0.308 4.651 4.340 0.004 0.000 0.270 538 Q C -1.928 174.092 176.000 0.034 0.000 1.022 538 Q CA -1.743 54.089 55.803 0.048 0.000 0.773 538 Q CB 2.361 31.120 28.738 0.034 0.000 1.251 538 Q HN 0.045 nan 8.270 nan 0.000 0.457 539 P HA 0.057 nan 4.420 nan 0.000 0.245 539 P C 0.108 177.411 177.300 0.005 0.000 1.203 539 P CA 0.390 63.498 63.100 0.015 0.000 0.792 539 P CB 0.892 32.595 31.700 0.006 0.000 0.997 558 A N 4.707 127.645 122.820 0.196 0.000 2.491 558 A HA 0.460 4.782 4.320 0.004 0.000 0.261 558 A C -0.532 177.223 177.584 0.285 0.000 1.101 558 A CA 0.016 52.195 52.037 0.236 0.000 0.772 558 A CB 0.124 19.226 19.000 0.169 0.000 1.043 558 A HN 1.096 nan 8.150 nan 0.000 0.501 559 W N 4.669 126.029 121.300 0.100 0.000 2.316 559 W HA 0.426 5.088 4.660 0.004 0.000 0.339 559 W C -0.501 176.134 176.519 0.193 0.000 1.002 559 W CA -1.135 56.244 57.345 0.057 0.000 1.465 559 W CB 0.266 29.638 29.460 -0.146 0.000 1.300 559 W HN 0.627 nan 8.180 nan 0.000 0.378 560 S N 4.778 120.789 115.700 0.518 0.000 2.568 560 S HA 0.170 4.643 4.470 0.004 0.000 0.282 560 S C 0.582 175.395 174.600 0.355 0.000 1.338 560 S CA -0.354 58.061 58.200 0.359 0.000 1.045 560 S CB 0.883 64.212 63.200 0.215 0.000 0.873 560 S HN 0.488 nan 8.310 nan 0.000 0.516 561 R N 0.571 121.140 120.500 0.116 0.000 2.756 561 R HA 0.056 4.399 4.340 0.004 0.000 0.264 561 R C -0.738 175.539 176.300 -0.039 0.000 1.026 561 R CA 0.056 55.995 56.100 -0.268 0.000 1.121 561 R CB 0.235 30.377 30.300 -0.263 0.000 0.999 561 R HN 0.703 nan 8.270 nan 0.000 0.449 562 Y N 3.731 123.905 120.300 -0.209 0.000 2.335 562 Y HA 0.246 4.799 4.550 0.004 0.000 0.339 562 Y C -0.988 174.881 175.900 -0.053 0.000 0.987 562 Y CA -0.643 57.433 58.100 -0.040 0.000 1.140 562 Y CB 0.668 39.159 38.460 0.050 0.000 1.173 562 Y HN 0.717 nan 8.280 nan 0.000 0.486 563 N N 5.177 123.679 118.700 -0.330 0.000 2.321 563 N HA 0.506 5.248 4.740 0.004 0.000 0.290 563 N C -2.833 172.403 175.510 -0.457 0.000 1.212 563 N CA -2.311 50.591 53.050 -0.246 0.000 0.767 563 N CB 1.858 40.277 38.487 -0.113 0.000 1.494 563 N HN 0.185 nan 8.380 nan 0.000 0.479 564 P HA -0.010 nan 4.420 nan 0.000 0.237 564 P C 0.642 177.864 177.300 -0.130 0.000 1.178 564 P CA 0.817 63.801 63.100 -0.192 0.000 0.766 564 P CB 0.394 32.088 31.700 -0.009 0.000 0.876 565 K N 0.341 120.673 120.400 -0.114 0.000 1.967 565 K HA -0.107 4.216 4.320 0.004 0.000 0.212 565 K C 1.425 178.005 176.600 -0.034 0.000 1.044 565 K CA 1.779 58.039 56.287 -0.044 0.000 0.942 565 K CB -0.254 32.223 32.500 -0.038 0.000 0.726 565 K HN 0.040 nan 8.250 nan 0.000 0.440 566 D N 0.349 120.671 120.400 -0.130 0.000 2.213 566 D HA -0.082 4.560 4.640 0.004 0.000 0.205 566 D C -0.084 175.943 176.300 -0.455 0.000 0.961 566 D CA 0.439 54.349 54.000 -0.151 0.000 0.853 566 D CB 0.037 40.774 40.800 -0.103 0.000 0.967 566 D HN 0.229 nan 8.370 nan 0.000 0.496 567 Q N 0.243 119.702 119.800 -0.568 0.000 2.452 567 Q HA -0.175 4.167 4.340 0.004 0.000 0.318 567 Q C -0.524 175.289 176.000 -0.312 0.000 1.386 567 Q CA 0.066 55.405 55.803 -0.774 0.000 0.872 567 Q CB -1.938 26.360 28.738 -0.734 0.000 1.151 567 Q HN 0.411 nan 8.270 nan 0.000 0.417 568 L N 1.263 122.404 121.223 -0.137 0.000 2.397 568 L HA 0.450 4.792 4.340 0.004 0.000 0.271 568 L C 0.299 177.418 176.870 0.415 0.000 1.148 568 L CA -0.251 54.651 54.840 0.103 0.000 0.825 568 L CB 0.106 42.208 42.059 0.072 0.000 1.117 568 L HN 0.254 nan 8.230 nan 0.000 0.456 569 Y N 1.443 121.905 120.300 0.269 0.000 2.588 569 Y HA 0.661 5.213 4.550 0.004 0.000 0.343 569 Y C -1.321 174.660 175.900 0.135 0.000 1.065 569 Y CA -1.656 56.668 58.100 0.374 0.000 1.038 569 Y CB 1.343 40.071 38.460 0.446 0.000 1.297 569 Y HN 0.302 nan 8.280 nan 0.000 0.467 570 L N 3.089 124.278 121.223 -0.057 0.000 2.264 570 L HA 0.371 4.714 4.340 0.004 0.000 0.289 570 L C -0.617 176.158 176.870 -0.158 0.000 1.044 570 L CA -0.302 54.258 54.840 -0.466 0.000 0.807 570 L CB 0.216 41.469 42.059 -1.343 0.000 1.192 570 L HN 0.873 nan 8.230 nan 0.000 0.425 571 H N 5.333 124.234 119.070 -0.282 0.000 2.934 571 H HA 0.389 4.947 4.556 0.004 0.000 0.273 571 H C -0.603 174.620 175.328 -0.175 0.000 1.121 571 H CA -0.111 55.846 56.048 -0.150 0.000 1.451 571 H CB 0.220 29.841 29.762 -0.235 0.000 1.469 571 H HN 0.625 nan 8.280 nan 0.000 0.476 572 I N 5.990 126.408 120.570 -0.253 0.000 2.304 572 I HA 0.413 4.585 4.170 0.004 0.000 0.291 572 I C 0.842 176.712 176.117 -0.411 0.000 1.018 572 I CA 0.138 61.278 61.300 -0.267 0.000 1.260 572 I CB 1.081 38.967 38.000 -0.190 0.000 1.390 572 I HN 0.784 nan 8.210 nan 0.000 0.475 573 G N 4.585 113.220 108.800 -0.275 0.000 2.619 573 G HA2 0.356 4.318 3.960 0.004 0.000 0.305 573 G HA3 0.356 4.318 3.960 0.004 0.000 0.305 573 G C 0.316 175.060 174.900 -0.259 0.000 1.330 573 G CA -0.732 44.215 45.100 -0.256 0.000 0.789 573 G HN 0.433 nan 8.290 nan 0.000 0.487 574 L N -0.730 120.327 121.223 -0.275 0.000 2.051 574 L HA -0.055 4.287 4.340 0.004 0.000 0.214 574 L C 1.164 177.951 176.870 -0.138 0.000 1.076 574 L CA 1.349 56.035 54.840 -0.256 0.000 0.758 574 L CB -0.290 41.656 42.059 -0.188 0.000 0.890 574 L HN 0.285 nan 8.230 nan 0.000 0.433 575 K N 0.383 120.738 120.400 -0.075 0.000 2.357 575 K HA 0.304 4.626 4.320 0.004 0.000 0.251 575 K C -2.348 174.236 176.600 -0.027 0.000 1.069 575 K CA -1.807 54.450 56.287 -0.050 0.000 0.994 575 K CB 0.946 33.420 32.500 -0.043 0.000 1.411 575 K HN -0.064 nan 8.250 nan 0.000 0.450 576 P HA 0.073 nan 4.420 nan 0.000 0.271 576 P C -0.931 176.347 177.300 -0.038 0.000 1.216 576 P CA -0.275 62.812 63.100 -0.020 0.000 0.776 576 P CB 0.641 32.339 31.700 -0.004 0.000 0.881 577 R N 0.287 120.746 120.500 -0.069 0.000 2.629 577 R HA 0.589 4.931 4.340 0.004 0.000 0.266 577 R C -1.547 174.647 176.300 -0.176 0.000 1.051 577 R CA -1.123 54.912 56.100 -0.108 0.000 0.895 577 R CB 0.443 30.663 30.300 -0.134 0.000 1.246 577 R HN 0.032 nan 8.270 nan 0.000 0.459 578 V N 2.924 122.744 119.914 -0.157 0.000 2.614 578 V HA 0.385 4.507 4.120 0.004 0.000 0.291 578 V C 0.302 176.234 176.094 -0.270 0.000 1.049 578 V CA -0.096 62.080 62.300 -0.207 0.000 1.038 578 V CB 0.818 32.597 31.823 -0.074 0.000 0.980 578 V HN 0.621 nan 8.190 nan 0.000 0.481 579 R N 2.711 122.914 120.500 -0.495 0.000 2.885 579 R HA 0.569 4.912 4.340 0.004 0.000 0.260 579 R C -1.293 174.836 176.300 -0.285 0.000 1.107 579 R CA -0.725 55.124 56.100 -0.418 0.000 0.978 579 R CB 2.193 32.193 30.300 -0.500 0.000 1.227 579 R HN 0.936 nan 8.270 nan 0.000 0.473 580 D N -1.684 118.782 120.400 0.109 0.000 2.581 580 D HA 0.228 4.870 4.640 0.004 0.000 0.232 580 D C -0.795 175.760 176.300 0.425 0.000 1.143 580 D CA -0.455 53.683 54.000 0.230 0.000 0.881 580 D CB 1.313 42.166 40.800 0.088 0.000 1.500 580 D HN 0.634 nan 8.370 nan 0.000 0.458 581 H N -1.121 118.130 119.070 0.302 0.000 2.592 581 H HA -0.244 4.315 4.556 0.004 0.000 0.323 581 H C -0.793 174.641 175.328 0.176 0.000 1.117 581 H CA 0.459 56.613 56.048 0.177 0.000 1.120 581 H CB -2.104 27.721 29.762 0.105 0.000 1.561 581 H HN 0.345 nan 8.280 nan 0.000 0.409 582 Y N 2.180 122.468 120.300 -0.021 0.000 2.846 582 Y HA -0.132 4.420 4.550 0.004 0.000 0.352 582 Y C 0.921 176.812 175.900 -0.016 0.000 1.298 582 Y CA 0.646 58.616 58.100 -0.216 0.000 1.634 582 Y CB -0.118 37.950 38.460 -0.653 0.000 1.214 582 Y HN 0.497 nan 8.280 nan 0.000 0.529 583 R N 2.812 123.135 120.500 -0.295 0.000 3.322 583 R HA -0.291 4.052 4.340 0.004 0.000 0.253 583 R C 1.261 177.527 176.300 -0.056 0.000 0.987 583 R CA 0.409 56.360 56.100 -0.249 0.000 0.666 583 R CB -1.715 28.310 30.300 -0.458 0.000 1.072 583 R HN 0.759 nan 8.270 nan 0.000 0.447 584 A N -0.113 122.723 122.820 0.026 0.000 1.940 584 A HA -0.182 4.140 4.320 0.004 0.000 0.219 584 A C 2.092 179.704 177.584 0.046 0.000 1.176 584 A CA 2.027 54.106 52.037 0.071 0.000 0.631 584 A CB -0.255 18.810 19.000 0.109 0.000 0.814 584 A HN 0.478 nan 8.150 nan 0.000 0.446 585 T N -0.063 114.498 114.554 0.011 0.000 2.777 585 T HA -0.080 4.272 4.350 0.004 0.000 0.266 585 T C 1.937 176.645 174.700 0.014 0.000 1.040 585 T CA 1.395 63.494 62.100 -0.001 0.000 1.141 585 T CB -0.104 68.739 68.868 -0.042 0.000 0.868 585 T HN 0.349 nan 8.240 nan 0.000 0.444 586 K N 1.042 121.444 120.400 0.004 0.000 2.097 586 K HA 0.064 4.386 4.320 0.004 0.000 0.205 586 K C 2.366 179.123 176.600 0.262 0.000 1.050 586 K CA 0.633 56.965 56.287 0.075 0.000 0.938 586 K CB -0.920 31.633 32.500 0.088 0.000 0.718 586 K HN 0.248 nan 8.250 nan 0.000 0.442 587 V N 1.772 121.817 119.914 0.219 0.000 2.343 587 V HA -0.228 3.894 4.120 0.004 0.000 0.247 587 V C 2.498 178.712 176.094 0.199 0.000 1.051 587 V CA 1.920 64.370 62.300 0.251 0.000 1.036 587 V CB -0.817 31.100 31.823 0.156 0.000 0.654 587 V HN 0.272 nan 8.190 nan 0.000 0.451 588 A N -0.280 122.617 122.820 0.128 0.000 1.908 588 A HA -0.270 4.052 4.320 0.004 0.000 0.218 588 A C 2.117 179.737 177.584 0.060 0.000 1.181 588 A CA 2.130 54.216 52.037 0.082 0.000 0.627 588 A CB -0.766 18.270 19.000 0.059 0.000 0.818 588 A HN 0.538 nan 8.150 nan 0.000 0.445 589 F N -0.783 119.096 119.950 -0.119 0.000 2.095 589 F HA -0.202 4.327 4.527 0.003 0.000 0.298 589 F C 1.923 177.547 175.800 -0.293 0.000 1.104 589 F CA 1.720 59.553 58.000 -0.280 0.000 1.232 589 F CB -0.542 38.177 39.000 -0.469 0.000 0.987 589 F HN 0.412 nan 8.300 nan 0.000 0.475 590 W N 0.037 121.339 121.300 0.002 0.000 2.453 590 W HA 0.014 4.676 4.660 0.003 0.000 0.289 590 W C 2.225 178.685 176.519 -0.099 0.000 1.215 590 W CA 0.671 57.962 57.345 -0.091 0.000 1.297 590 W CB -0.392 29.122 29.460 0.090 0.000 1.113 590 W HN -0.057 nan 8.180 nan 0.000 0.551 591 L N -0.467 120.846 121.223 0.150 0.000 2.270 591 L HA -0.007 4.335 4.340 0.004 0.000 0.210 591 L C 2.062 178.912 176.870 -0.034 0.000 1.104 591 L CA 1.015 55.899 54.840 0.073 0.000 0.804 591 L CB -0.237 41.872 42.059 0.083 0.000 0.937 591 L HN -0.054 nan 8.230 nan 0.000 0.450 592 E N -0.442 119.690 120.200 -0.113 0.000 2.280 592 E HA -0.028 4.325 4.350 0.004 0.000 0.197 592 E C 1.655 177.944 176.600 -0.518 0.000 0.913 592 E CA 0.103 56.362 56.400 -0.234 0.000 0.995 592 E CB 0.101 29.743 29.700 -0.096 0.000 0.991 592 E HN 0.067 nan 8.360 nan 0.000 0.484 593 L N 0.302 121.309 121.223 -0.361 0.000 2.044 593 L HA 0.001 4.343 4.340 0.004 0.000 0.205 593 L C 2.010 178.651 176.870 -0.381 0.000 1.075 593 L CA 1.396 56.028 54.840 -0.348 0.000 0.747 593 L CB -0.459 41.494 42.059 -0.177 0.000 0.903 593 L HN 0.088 nan 8.230 nan 0.000 0.435 594 V N 0.604 120.226 119.914 -0.487 0.000 2.407 594 V HA -0.162 3.960 4.120 0.004 0.000 0.248 594 V C -0.186 175.846 176.094 -0.104 0.000 1.055 594 V CA 1.931 64.004 62.300 -0.377 0.000 1.049 594 V CB -1.624 29.911 31.823 -0.480 0.000 0.662 594 V HN 0.360 nan 8.190 nan 0.000 0.455 595 P HA -0.123 nan 4.420 nan 0.000 0.213 595 P C 0.418 177.780 177.300 0.104 0.000 1.170 595 P CA 1.229 64.359 63.100 0.051 0.000 0.898 595 P CB -0.162 31.541 31.700 0.005 0.000 0.787 596 H N -1.016 118.058 119.070 0.006 0.000 2.871 596 H HA 0.183 4.741 4.556 0.003 0.000 0.355 596 H C 0.189 175.526 175.328 0.015 0.000 1.092 596 H CA -1.005 55.042 56.048 -0.002 0.000 1.420 596 H CB 0.047 29.802 29.762 -0.011 0.000 1.400 596 H HN -0.147 nan 8.280 nan 0.000 0.604 597 L N 0.808 122.120 121.223 0.149 0.000 4.253 597 L HA -0.175 4.168 4.340 0.004 0.000 0.389 597 L C -0.555 176.423 176.870 0.180 0.000 1.092 597 L CA 1.169 56.074 54.840 0.109 0.000 1.053 597 L CB -2.752 39.336 42.059 0.049 0.000 2.114 597 L HN 1.000 nan 8.230 nan 0.000 0.607 598 H N 0.000 119.083 119.070 0.022 0.000 2.539 598 H HA 0.000 4.558 4.556 0.004 0.000 0.296 598 H CA 0.000 56.029 56.048 -0.031 0.000 1.023 598 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 598 H HN 0.000 nan 8.280 nan 0.000 0.496