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 1dpe_1_A DATA FIRST_RESID 1 DATA SEQUENCE KTLVYcSEGS PEGFNPQLFI SGTTYDASSV PLYNRLVEFK IGTTEVIPGL DATA SEQUENCE AEKWEVSEDG KTYTFHLRKG VKWHDNKEFK PTRELNADDV VFSFDRQKNA DATA SEQUENCE QNPYHKVSGG SYEYFEGMGL PELISEVKKV DDNTVQFVLT RPEAPFLADL DATA SEQUENCE AMDFASILSK EYADAMMKAG TPEKLDLNPI GTGPFQLQQY QKDSRIRYKA DATA SEQUENCE FDGYWGTKPQ IDTLVFSITP DASVRYAKLQ KNEcQVMPYP NPADIARMKQ DATA SEQUENCE DKSINLMEMP GLNVGYLSYN VQKKPLDDVK VRQALTYAVN KDAIIKAVYQ DATA SEQUENCE GAGVSAKNLI PPTMWGYNDD VQDYTYDPEK AKALLKEAGL EKGFSIDLWA DATA SEQUENCE MPVQRPYNPN ARRMAEMIQA DWAKVGVQAK IVTYEWGEYL KRAKDGEHQT DATA SEQUENCE VMMGWTGDNG DPDNFFATEF ScAASEQGSN YSKWcYKPFE DLIQPARATD DATA SEQUENCE DHNKRVELYK QAQVVMHDQA PALIIAHSTV FEPVRKEVKG YVVDPLGKHH DATA SEQUENCE FENVSIE 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.639 176.600 0.066 0.000 0.988 1 K CA 0.000 56.320 56.287 0.056 0.000 0.838 1 K CB 0.000 32.526 32.500 0.044 0.000 1.064 2 T N 1.560 116.146 114.554 0.054 0.000 2.863 2 T HA 0.590 4.942 4.350 0.005 0.000 0.285 2 T C -1.279 173.444 174.700 0.037 0.000 1.009 2 T CA -0.511 61.619 62.100 0.050 0.000 0.989 2 T CB 2.157 71.048 68.868 0.038 0.000 1.004 2 T HN 0.209 nan 8.240 nan 0.000 0.455 3 L N 3.067 124.303 121.223 0.022 0.000 2.406 3 L HA 0.710 5.053 4.340 0.005 0.000 0.272 3 L C -1.379 175.461 176.870 -0.049 0.000 0.980 3 L CA -0.793 54.036 54.840 -0.018 0.000 0.831 3 L CB 1.354 43.389 42.059 -0.039 0.000 1.253 3 L HN 0.431 nan 8.230 nan 0.000 0.406 4 V N 4.510 124.400 119.914 -0.041 0.000 2.370 4 V HA 0.284 4.407 4.120 0.005 0.000 0.283 4 V C -0.897 175.160 176.094 -0.060 0.000 1.023 4 V CA -0.559 61.724 62.300 -0.028 0.000 0.857 4 V CB 1.229 33.045 31.823 -0.012 0.000 0.985 4 V HN 0.573 nan 8.190 nan 0.000 0.443 5 Y N 4.549 124.685 120.300 -0.274 0.000 2.331 5 Y HA 0.441 4.993 4.550 0.005 0.000 0.338 5 Y C 0.137 175.868 175.900 -0.281 0.000 0.976 5 Y CA -1.311 56.551 58.100 -0.397 0.000 1.137 5 Y CB 1.173 39.151 38.460 -0.803 0.000 1.172 5 Y HN 0.625 nan 8.280 nan 0.000 0.478 6 c N 6.995 125.251 118.600 -0.573 0.000 2.311 6 c HA 0.339 4.911 4.570 0.005 0.000 0.357 6 c C 0.548 174.092 174.090 -0.909 0.000 1.086 6 c CA -0.356 55.649 56.329 -0.539 0.000 1.486 6 c CB -2.425 39.915 42.510 -0.284 0.000 1.974 6 c HN 0.873 nan 8.230 nan 0.000 0.508 7 S N 2.655 117.835 115.700 -0.867 0.000 2.614 7 S HA 0.209 4.682 4.470 0.005 0.000 0.265 7 S C 1.005 175.435 174.600 -0.283 0.000 1.303 7 S CA -0.304 57.464 58.200 -0.720 0.000 1.000 7 S CB 0.801 63.791 63.200 -0.350 0.000 0.935 7 S HN 0.778 nan 8.310 nan 0.000 0.551 8 E N 0.382 120.515 120.200 -0.111 0.000 2.479 8 E HA 0.304 4.656 4.350 0.005 0.000 0.193 8 E C 0.600 177.209 176.600 0.015 0.000 1.049 8 E CA 0.209 56.608 56.400 -0.001 0.000 0.870 8 E CB -0.308 29.477 29.700 0.142 0.000 0.944 8 E HN 0.922 nan 8.360 nan 0.000 0.492 9 G N 0.397 109.210 108.800 0.023 0.000 2.313 9 G HA2 0.237 4.200 3.960 0.005 0.000 0.296 9 G HA3 0.237 4.200 3.960 0.005 0.000 0.296 9 G C -1.248 173.689 174.900 0.062 0.000 1.356 9 G CA -0.315 44.803 45.100 0.030 0.000 0.833 9 G HN 0.187 nan 8.290 nan 0.000 0.552 10 S N 0.940 116.672 115.700 0.053 0.000 2.585 10 S HA 0.785 5.258 4.470 0.005 0.000 0.277 10 S C -2.136 172.451 174.600 -0.020 0.000 1.241 10 S CA -1.102 57.147 58.200 0.081 0.000 1.041 10 S CB 1.720 65.000 63.200 0.133 0.000 0.987 10 S HN 0.679 nan 8.310 nan 0.000 0.512 11 P HA 0.180 nan 4.420 nan 0.000 0.269 11 P C -0.065 176.996 177.300 -0.398 0.000 1.215 11 P CA -0.192 62.727 63.100 -0.302 0.000 0.780 11 P CB 0.615 32.011 31.700 -0.506 0.000 0.898 12 E N 0.092 119.929 120.200 -0.604 0.000 2.299 12 E HA 0.197 4.550 4.350 0.005 0.000 0.193 12 E C 1.074 177.192 176.600 -0.803 0.000 0.998 12 E CA 0.511 56.487 56.400 -0.706 0.000 0.851 12 E CB 0.091 29.218 29.700 -0.955 0.000 0.795 12 E HN 0.722 nan 8.360 nan 0.000 0.492 13 G N -0.783 107.443 108.800 -0.957 0.000 2.428 13 G HA2 0.291 4.254 3.960 0.005 0.000 0.304 13 G HA3 0.291 4.254 3.960 0.005 0.000 0.304 13 G C -1.075 173.469 174.900 -0.593 0.000 1.303 13 G CA -0.859 43.964 45.100 -0.463 0.000 0.825 13 G HN 0.043 nan 8.290 nan 0.000 0.484 14 F N 0.139 120.211 119.950 0.203 0.000 2.706 14 F HA 0.399 4.929 4.527 0.006 0.000 0.313 14 F C 0.781 176.817 175.800 0.394 0.000 1.096 14 F CA -0.606 57.545 58.000 0.252 0.000 1.219 14 F CB 1.004 40.117 39.000 0.187 0.000 1.051 14 F HN 0.291 nan 8.300 nan 0.000 0.568 15 N N 2.318 121.314 118.700 0.493 0.000 2.511 15 N HA 0.237 4.979 4.740 0.005 0.000 0.249 15 N C -1.936 173.790 175.510 0.359 0.000 0.971 15 N CA -2.626 50.625 53.050 0.335 0.000 0.938 15 N CB 1.600 40.223 38.487 0.227 0.000 1.131 15 N HN -0.163 nan 8.380 nan 0.000 0.505 16 P HA -0.107 nan 4.420 nan 0.000 0.230 16 P C 0.546 178.069 177.300 0.373 0.000 1.158 16 P CA 0.997 64.356 63.100 0.432 0.000 0.769 16 P CB 0.516 32.371 31.700 0.259 0.000 0.807 17 Q N -0.165 119.741 119.800 0.176 0.000 2.170 17 Q HA -0.054 4.289 4.340 0.005 0.000 0.203 17 Q C 2.043 178.114 176.000 0.118 0.000 0.976 17 Q CA 1.048 56.969 55.803 0.196 0.000 0.858 17 Q CB -0.463 28.356 28.738 0.135 0.000 0.907 17 Q HN 0.351 nan 8.270 nan 0.000 0.433 18 L N -0.665 120.461 121.223 -0.161 0.000 2.558 18 L HA 0.157 4.500 4.340 0.005 0.000 0.225 18 L C -0.157 176.221 176.870 -0.820 0.000 1.128 18 L CA -0.076 54.379 54.840 -0.641 0.000 0.868 18 L CB 0.264 41.693 42.059 -1.051 0.000 1.006 18 L HN 0.027 nan 8.230 nan 0.000 0.454 19 F N -0.974 119.045 119.950 0.115 0.000 2.620 19 F HA 0.371 4.900 4.527 0.004 0.000 0.320 19 F C 0.739 176.571 175.800 0.054 0.000 1.069 19 F CA -0.983 57.036 58.000 0.030 0.000 0.953 19 F CB 1.394 40.371 39.000 -0.038 0.000 1.322 19 F HN -0.237 nan 8.300 nan 0.000 0.479 20 I N -2.453 118.168 120.570 0.085 0.000 4.327 20 I HA 0.318 4.491 4.170 0.005 0.000 0.331 20 I C 0.294 176.235 176.117 -0.294 0.000 1.348 20 I CA -0.015 61.290 61.300 0.007 0.000 1.152 20 I CB 0.607 38.582 38.000 -0.041 0.000 1.151 20 I HN 0.345 nan 8.210 nan 0.000 0.410 21 S N 1.833 117.302 115.700 -0.387 0.000 2.528 21 S HA 0.432 4.905 4.470 0.005 0.000 0.277 21 S C 1.464 175.834 174.600 -0.383 0.000 1.297 21 S CA 0.246 58.270 58.200 -0.294 0.000 1.052 21 S CB 1.254 64.340 63.200 -0.190 0.000 0.917 21 S HN 0.461 nan 8.310 nan 0.000 0.492 22 G N 3.371 112.131 108.800 -0.067 0.000 2.432 22 G HA2 -0.151 3.812 3.960 0.005 0.000 0.219 22 G HA3 -0.151 3.812 3.960 0.005 0.000 0.219 22 G C 1.283 176.293 174.900 0.184 0.000 1.135 22 G CA 1.218 46.409 45.100 0.152 0.000 0.767 22 G HN 0.745 nan 8.290 nan 0.000 0.550 23 T N 0.967 115.591 114.554 0.117 0.000 2.720 23 T HA -0.143 4.210 4.350 0.005 0.000 0.268 23 T C 2.585 177.349 174.700 0.106 0.000 1.037 23 T CA 1.820 64.006 62.100 0.143 0.000 1.144 23 T CB -0.492 68.418 68.868 0.069 0.000 0.864 23 T HN 0.292 nan 8.240 nan 0.000 0.444 24 T N 0.998 115.529 114.554 -0.038 0.000 2.770 24 T HA -0.044 4.309 4.350 0.005 0.000 0.263 24 T C 1.706 176.482 174.700 0.128 0.000 1.039 24 T CA 0.898 62.936 62.100 -0.103 0.000 1.142 24 T CB -0.435 68.242 68.868 -0.318 0.000 0.868 24 T HN 0.314 nan 8.240 nan 0.000 0.435 25 Y N 2.184 122.561 120.300 0.128 0.000 2.128 25 Y HA -0.119 4.434 4.550 0.005 0.000 0.284 25 Y C 2.435 178.431 175.900 0.161 0.000 1.154 25 Y CA 0.205 58.398 58.100 0.156 0.000 1.149 25 Y CB -1.102 37.452 38.460 0.156 0.000 0.976 25 Y HN 0.196 nan 8.280 nan 0.000 0.505 26 D N -0.514 120.106 120.400 0.367 0.000 2.190 26 D HA -0.160 4.483 4.640 0.005 0.000 0.200 26 D C 2.072 178.632 176.300 0.434 0.000 0.992 26 D CA 1.483 55.703 54.000 0.368 0.000 0.854 26 D CB -0.278 40.815 40.800 0.489 0.000 0.936 26 D HN 0.354 nan 8.370 nan 0.000 0.462 27 A N -0.363 122.684 122.820 0.379 0.000 2.195 27 A HA 0.122 4.445 4.320 0.005 0.000 0.210 27 A C 2.005 179.770 177.584 0.302 0.000 1.165 27 A CA 1.126 53.326 52.037 0.271 0.000 0.806 27 A CB 0.224 19.337 19.000 0.190 0.000 0.847 27 A HN 0.283 nan 8.150 nan 0.000 0.482 28 S N -0.989 114.896 115.700 0.309 0.000 3.386 28 S HA -0.001 4.471 4.470 0.005 0.000 0.181 28 S C 1.995 176.869 174.600 0.457 0.000 0.763 28 S CA 0.893 59.359 58.200 0.444 0.000 0.847 28 S CB -0.825 62.638 63.200 0.438 0.000 0.980 28 S HN 0.672 nan 8.310 nan 0.000 0.676 29 S N 2.155 118.109 115.700 0.422 0.000 2.387 29 S HA -0.105 4.367 4.470 0.005 0.000 0.230 29 S C 1.898 176.635 174.600 0.228 0.000 1.035 29 S CA 1.412 59.817 58.200 0.341 0.000 1.014 29 S CB -1.223 62.014 63.200 0.061 0.000 0.836 29 S HN 0.377 nan 8.310 nan 0.000 0.466 30 V N 3.474 123.473 119.914 0.141 0.000 2.270 30 V HA -0.045 4.078 4.120 0.005 0.000 0.245 30 V C -0.140 176.001 176.094 0.078 0.000 1.043 30 V CA 1.839 64.159 62.300 0.033 0.000 1.014 30 V CB -1.591 30.159 31.823 -0.122 0.000 0.645 30 V HN 0.443 nan 8.190 nan 0.000 0.447 31 P HA 0.000 nan 4.420 nan 0.000 0.219 31 P C 1.670 179.047 177.300 0.128 0.000 1.154 31 P CA 1.277 64.416 63.100 0.066 0.000 0.826 31 P CB 0.113 31.585 31.700 -0.380 0.000 0.795 32 L N -3.521 117.763 121.223 0.101 0.000 2.463 32 L HA 0.162 4.504 4.340 0.005 0.000 0.219 32 L C 0.893 177.677 176.870 -0.144 0.000 1.088 32 L CA 0.370 55.207 54.840 -0.005 0.000 0.849 32 L CB -0.238 41.690 42.059 -0.218 0.000 1.012 32 L HN -0.094 nan 8.230 nan 0.000 0.468 33 Y N -1.070 119.315 120.300 0.142 0.000 2.753 33 Y HA 0.459 5.012 4.550 0.004 0.000 0.324 33 Y C 0.103 176.071 175.900 0.113 0.000 1.147 33 Y CA -1.168 56.992 58.100 0.099 0.000 1.173 33 Y CB 0.998 39.515 38.460 0.094 0.000 1.361 33 Y HN -0.169 nan 8.280 nan 0.000 0.545 34 N N -0.044 118.826 118.700 0.283 0.000 2.357 34 N HA 0.508 5.250 4.740 0.005 0.000 0.284 34 N C -1.350 174.207 175.510 0.078 0.000 1.236 34 N CA -0.920 52.257 53.050 0.212 0.000 0.774 34 N CB 2.328 40.994 38.487 0.300 0.000 1.534 34 N HN 0.404 nan 8.380 nan 0.000 0.478 35 R N 0.275 120.780 120.500 0.008 0.000 2.797 35 R HA 0.482 4.824 4.340 0.005 0.000 0.251 35 R C 1.578 177.814 176.300 -0.107 0.000 1.107 35 R CA -0.663 55.378 56.100 -0.100 0.000 1.084 35 R CB 0.319 30.494 30.300 -0.208 0.000 1.205 35 R HN 0.458 nan 8.270 nan 0.000 0.515 36 L N 0.070 121.187 121.223 -0.176 0.000 2.012 36 L HA -0.050 4.293 4.340 0.005 0.000 0.210 36 L C 0.676 177.460 176.870 -0.144 0.000 1.073 36 L CA 1.189 55.905 54.840 -0.208 0.000 0.748 36 L CB -0.239 41.537 42.059 -0.471 0.000 0.891 36 L HN 0.382 nan 8.230 nan 0.000 0.431 37 V N -3.544 116.229 119.914 -0.234 0.000 2.914 37 V HA 0.651 4.774 4.120 0.005 0.000 0.314 37 V C -0.952 174.980 176.094 -0.271 0.000 1.084 37 V CA -0.858 61.319 62.300 -0.206 0.000 0.963 37 V CB 2.373 33.955 31.823 -0.400 0.000 1.025 37 V HN -0.017 nan 8.190 nan 0.000 0.432 38 E N 1.423 121.512 120.200 -0.185 0.000 2.392 38 E HA 0.706 5.058 4.350 0.005 0.000 0.269 38 E C -1.654 174.806 176.600 -0.233 0.000 0.924 38 E CA -0.597 55.674 56.400 -0.215 0.000 0.784 38 E CB 2.155 31.859 29.700 0.006 0.000 1.292 38 E HN 0.658 nan 8.360 nan 0.000 0.447 39 F N 1.700 121.656 119.950 0.010 0.000 2.410 39 F HA 0.278 4.808 4.527 0.005 0.000 0.348 39 F C 0.756 176.553 175.800 -0.006 0.000 1.106 39 F CA -0.718 57.285 58.000 0.005 0.000 1.163 39 F CB 0.626 39.624 39.000 -0.004 0.000 1.129 39 F HN -0.002 nan 8.300 nan 0.000 0.516 40 K N 4.025 124.536 120.400 0.185 0.000 2.453 40 K HA 0.032 4.355 4.320 0.005 0.000 0.280 40 K C -0.379 176.237 176.600 0.027 0.000 1.045 40 K CA -0.287 56.050 56.287 0.084 0.000 1.059 40 K CB 0.049 32.592 32.500 0.072 0.000 0.901 40 K HN 0.581 nan 8.250 nan 0.000 0.475 41 I N 3.907 124.450 120.570 -0.045 0.000 2.752 41 I HA 0.050 4.223 4.170 0.005 0.000 0.289 41 I C 1.407 177.447 176.117 -0.128 0.000 1.197 41 I CA 1.735 62.943 61.300 -0.153 0.000 1.432 41 I CB 0.045 37.913 38.000 -0.220 0.000 1.359 41 I HN 0.881 nan 8.210 nan 0.000 0.571 42 G N 3.450 112.149 108.800 -0.168 0.000 2.176 42 G HA2 -0.224 3.739 3.960 0.005 0.000 0.253 42 G HA3 -0.224 3.739 3.960 0.005 0.000 0.253 42 G C 0.373 175.218 174.900 -0.090 0.000 0.979 42 G CA 0.602 45.622 45.100 -0.134 0.000 0.641 42 G HN 1.143 nan 8.290 nan 0.000 0.530 43 T N -3.846 110.672 114.554 -0.060 0.000 2.716 43 T HA 0.688 5.041 4.350 0.005 0.000 0.286 43 T C 0.835 175.524 174.700 -0.018 0.000 1.052 43 T CA 0.987 63.080 62.100 -0.012 0.000 1.024 43 T CB 1.544 70.441 68.868 0.049 0.000 1.349 43 T HN 1.112 nan 8.240 nan 0.000 0.525 44 T N -1.733 112.861 114.554 0.065 0.000 3.182 44 T HA 0.325 4.677 4.350 0.005 0.000 0.277 44 T C -0.090 174.849 174.700 0.397 0.000 1.013 44 T CA -0.537 61.594 62.100 0.051 0.000 0.900 44 T CB -0.113 68.730 68.868 -0.042 0.000 1.098 44 T HN 0.582 nan 8.240 nan 0.000 0.543 45 E N 1.389 121.789 120.200 0.332 0.000 2.354 45 E HA 0.372 4.725 4.350 0.005 0.000 0.269 45 E C -0.488 176.256 176.600 0.239 0.000 1.036 45 E CA -0.330 56.191 56.400 0.200 0.000 0.876 45 E CB 2.122 31.853 29.700 0.051 0.000 1.009 45 E HN 0.155 nan 8.360 nan 0.000 0.416 46 V N 4.465 124.457 119.914 0.130 0.000 2.483 46 V HA 0.458 4.581 4.120 0.005 0.000 0.295 46 V C 0.432 176.609 176.094 0.139 0.000 1.035 46 V CA -0.497 61.849 62.300 0.077 0.000 0.896 46 V CB 1.018 32.820 31.823 -0.035 0.000 0.986 46 V HN 0.512 nan 8.190 nan 0.000 0.447 47 I N 2.256 122.913 120.570 0.144 0.000 3.239 47 I HA 0.729 4.902 4.170 0.005 0.000 0.314 47 I C -2.868 173.438 176.117 0.314 0.000 1.126 47 I CA -3.124 58.321 61.300 0.241 0.000 0.973 47 I CB 2.219 40.299 38.000 0.133 0.000 1.252 47 I HN 0.316 nan 8.210 nan 0.000 0.463 48 P HA 0.164 nan 4.420 nan 0.000 0.265 48 P C -0.280 177.148 177.300 0.213 0.000 1.187 48 P CA 0.351 63.639 63.100 0.313 0.000 0.766 48 P CB 0.803 32.607 31.700 0.173 0.000 0.820 49 G N 1.382 110.270 108.800 0.147 0.000 3.054 49 G HA2 0.151 4.114 3.960 0.005 0.000 0.201 49 G HA3 0.151 4.114 3.960 0.005 0.000 0.201 49 G C 0.684 175.475 174.900 -0.181 0.000 1.694 49 G CA -0.405 44.748 45.100 0.090 0.000 0.742 49 G HN 0.386 nan 8.290 nan 0.000 0.790 50 L N 1.249 122.351 121.223 -0.201 0.000 2.376 50 L HA 0.278 4.621 4.340 0.005 0.000 0.219 50 L C 1.431 178.192 176.870 -0.181 0.000 1.133 50 L CA 0.451 55.082 54.840 -0.348 0.000 0.816 50 L CB -0.163 41.751 42.059 -0.242 0.000 0.933 50 L HN 0.322 nan 8.230 nan 0.000 0.449 51 A N 0.496 123.304 122.820 -0.020 0.000 2.249 51 A HA 0.252 4.574 4.320 0.005 0.000 0.314 51 A C 1.187 178.866 177.584 0.159 0.000 1.290 51 A CA -0.582 51.548 52.037 0.156 0.000 0.893 51 A CB 0.356 19.605 19.000 0.415 0.000 1.165 51 A HN 0.424 nan 8.150 nan 0.000 0.530 52 E N 2.929 123.181 120.200 0.087 0.000 2.208 52 E HA -0.084 4.269 4.350 0.005 0.000 0.193 52 E C 0.496 177.128 176.600 0.054 0.000 0.988 52 E CA 1.237 57.666 56.400 0.047 0.000 0.828 52 E CB -0.186 29.512 29.700 -0.002 0.000 0.763 52 E HN 0.682 nan 8.360 nan 0.000 0.478 53 K N -0.660 119.809 120.400 0.115 0.000 2.555 53 K HA 0.464 4.787 4.320 0.005 0.000 0.279 53 K C -1.852 174.855 176.600 0.177 0.000 0.986 53 K CA -1.125 55.152 56.287 -0.016 0.000 0.880 53 K CB 1.044 33.457 32.500 -0.144 0.000 1.474 53 K HN 0.157 nan 8.250 nan 0.000 0.433 54 W N 0.171 121.471 121.300 -0.000 0.000 3.033 54 W HA 0.667 5.330 4.660 0.004 0.000 0.336 54 W C -1.452 174.973 176.519 -0.157 0.000 1.173 54 W CA -0.628 56.599 57.345 -0.196 0.000 1.185 54 W CB 1.276 30.524 29.460 -0.354 0.000 1.425 54 W HN 0.655 nan 8.180 nan 0.000 0.536 55 E N 1.095 121.283 120.200 -0.019 0.000 2.317 55 E HA 0.619 4.972 4.350 0.005 0.000 0.270 55 E C -1.510 175.001 176.600 -0.147 0.000 0.885 55 E CA -1.277 55.084 56.400 -0.066 0.000 0.760 55 E CB 2.957 32.627 29.700 -0.049 0.000 1.227 55 E HN 0.325 nan 8.360 nan 0.000 0.434 56 V N 2.036 121.840 119.914 -0.183 0.000 2.487 56 V HA 0.292 4.415 4.120 0.005 0.000 0.298 56 V C 0.120 176.090 176.094 -0.206 0.000 1.028 56 V CA -0.867 61.214 62.300 -0.365 0.000 0.860 56 V CB 1.629 33.193 31.823 -0.432 0.000 0.991 56 V HN 0.858 nan 8.190 nan 0.000 0.427 57 S N 3.103 118.690 115.700 -0.187 0.000 2.580 57 S HA 0.128 4.601 4.470 0.005 0.000 0.266 57 S C 1.043 175.595 174.600 -0.081 0.000 1.354 57 S CA -0.003 58.137 58.200 -0.100 0.000 1.008 57 S CB 0.838 63.998 63.200 -0.067 0.000 0.898 57 S HN 0.752 nan 8.310 nan 0.000 0.555 58 E N 1.271 121.441 120.200 -0.050 0.000 2.097 58 E HA -0.210 4.143 4.350 0.005 0.000 0.196 58 E C 1.272 177.855 176.600 -0.029 0.000 1.000 58 E CA 1.858 58.237 56.400 -0.036 0.000 0.804 58 E CB -0.443 29.241 29.700 -0.026 0.000 0.740 58 E HN 0.944 nan 8.360 nan 0.000 0.454 59 D N -1.498 118.887 120.400 -0.026 0.000 2.349 59 D HA 0.029 4.672 4.640 0.005 0.000 0.224 59 D C 1.266 177.560 176.300 -0.010 0.000 1.029 59 D CA 0.892 54.883 54.000 -0.014 0.000 0.879 59 D CB -0.190 40.605 40.800 -0.008 0.000 0.906 59 D HN 0.222 nan 8.370 nan 0.000 0.528 60 G N 0.716 109.498 108.800 -0.030 0.000 2.189 60 G HA2 -0.396 3.566 3.960 0.005 0.000 0.267 60 G HA3 -0.396 3.566 3.960 0.005 0.000 0.267 60 G C 1.041 175.954 174.900 0.021 0.000 0.975 60 G CA 0.657 45.743 45.100 -0.023 0.000 0.644 60 G HN 0.491 nan 8.290 nan 0.000 0.537 61 K N -0.370 120.041 120.400 0.017 0.000 2.353 61 K HA 0.152 4.475 4.320 0.005 0.000 0.195 61 K C 0.248 176.905 176.600 0.095 0.000 1.031 61 K CA 0.620 56.944 56.287 0.063 0.000 1.079 61 K CB 0.635 33.153 32.500 0.030 0.000 0.857 61 K HN 0.304 nan 8.250 nan 0.000 0.535 62 T N 1.008 115.588 114.554 0.043 0.000 2.791 62 T HA 0.319 4.672 4.350 0.005 0.000 0.288 62 T C -1.166 173.541 174.700 0.012 0.000 0.999 62 T CA -0.498 61.653 62.100 0.084 0.000 0.952 62 T CB 0.536 69.425 68.868 0.035 0.000 0.938 62 T HN -0.069 nan 8.240 nan 0.000 0.444 63 Y N 1.939 122.290 120.300 0.085 0.000 2.326 63 Y HA 0.429 4.982 4.550 0.004 0.000 0.337 63 Y C 1.052 176.937 175.900 -0.025 0.000 1.023 63 Y CA -0.575 57.546 58.100 0.034 0.000 1.143 63 Y CB 1.276 39.852 38.460 0.193 0.000 1.183 63 Y HN 0.475 nan 8.280 nan 0.000 0.485 64 T N 5.341 119.816 114.554 -0.132 0.000 2.770 64 T HA 0.488 4.841 4.350 0.005 0.000 0.283 64 T C -1.017 173.455 174.700 -0.381 0.000 0.988 64 T CA -0.564 61.443 62.100 -0.155 0.000 0.957 64 T CB 0.034 68.817 68.868 -0.142 0.000 0.930 64 T HN 0.201 nan 8.240 nan 0.000 0.443 65 F N 2.733 122.739 119.950 0.094 0.000 2.426 65 F HA 0.337 4.867 4.527 0.004 0.000 0.348 65 F C 0.886 176.658 175.800 -0.047 0.000 1.124 65 F CA -0.963 57.113 58.000 0.127 0.000 1.008 65 F CB 1.088 40.202 39.000 0.190 0.000 1.139 65 F HN 0.495 nan 8.300 nan 0.000 0.452 66 H N 4.766 123.969 119.070 0.222 0.000 2.597 66 H HA 0.260 4.818 4.556 0.004 0.000 0.303 66 H C -0.407 174.996 175.328 0.124 0.000 1.057 66 H CA -0.732 55.394 56.048 0.129 0.000 1.261 66 H CB 1.469 31.265 29.762 0.057 0.000 1.397 66 H HN 0.344 nan 8.280 nan 0.000 0.461 67 L N 2.749 124.084 121.223 0.187 0.000 2.439 67 L HA 0.108 4.451 4.340 0.005 0.000 0.269 67 L C 1.086 177.976 176.870 0.033 0.000 1.179 67 L CA 0.241 55.139 54.840 0.096 0.000 0.828 67 L CB 0.284 42.391 42.059 0.080 0.000 1.106 67 L HN 0.455 nan 8.230 nan 0.000 0.467 68 R N 2.476 122.939 120.500 -0.063 0.000 2.442 68 R HA 0.184 4.526 4.340 0.005 0.000 0.291 68 R C -0.192 176.048 176.300 -0.100 0.000 1.069 68 R CA -0.420 55.602 56.100 -0.130 0.000 1.022 68 R CB 0.408 30.511 30.300 -0.327 0.000 0.976 68 R HN 0.689 nan 8.270 nan 0.000 0.443 69 K N 2.363 122.729 120.400 -0.057 0.000 2.118 69 K HA 0.385 4.708 4.320 0.005 0.000 0.264 69 K C 0.449 177.028 176.600 -0.034 0.000 1.000 69 K CA 0.125 56.396 56.287 -0.026 0.000 0.929 69 K CB 1.359 33.857 32.500 -0.003 0.000 1.021 69 K HN 0.629 nan 8.250 nan 0.000 0.463 70 G N 0.564 109.358 108.800 -0.010 0.000 2.143 70 G HA2 -0.222 3.741 3.960 0.005 0.000 0.248 70 G HA3 -0.222 3.741 3.960 0.005 0.000 0.248 70 G C -0.219 174.682 174.900 0.002 0.000 0.991 70 G CA 0.092 45.195 45.100 0.006 0.000 0.689 70 G HN 0.478 nan 8.290 nan 0.000 0.522 71 V N 0.504 120.388 119.914 -0.051 0.000 2.455 71 V HA 0.425 4.548 4.120 0.005 0.000 0.273 71 V C 0.763 176.820 176.094 -0.061 0.000 1.045 71 V CA -0.069 62.172 62.300 -0.097 0.000 0.976 71 V CB 1.334 32.970 31.823 -0.311 0.000 0.993 71 V HN 0.315 nan 8.190 nan 0.000 0.475 72 K N 3.822 124.252 120.400 0.049 0.000 2.118 72 K HA 0.443 4.766 4.320 0.005 0.000 0.267 72 K C -0.891 175.767 176.600 0.098 0.000 0.991 72 K CA -0.142 56.244 56.287 0.165 0.000 0.916 72 K CB 0.873 33.558 32.500 0.308 0.000 1.041 72 K HN 0.564 nan 8.250 nan 0.000 0.455 73 W N 1.800 123.250 121.300 0.250 0.000 2.448 73 W HA 0.307 4.968 4.660 0.003 0.000 0.339 73 W C 0.533 177.093 176.519 0.068 0.000 1.124 73 W CA -0.381 57.011 57.345 0.078 0.000 1.262 73 W CB 0.472 30.005 29.460 0.122 0.000 1.251 73 W HN 0.603 nan 8.180 nan 0.000 0.597 74 H N 0.514 119.563 119.070 -0.035 0.000 2.703 74 H HA 0.183 4.741 4.556 0.004 0.000 0.377 74 H C -0.381 174.980 175.328 0.055 0.000 1.392 74 H CA -0.172 55.743 56.048 -0.221 0.000 1.458 74 H CB 0.621 30.181 29.762 -0.337 0.000 1.529 74 H HN 0.393 nan 8.280 nan 0.000 0.619 75 D N -0.553 119.942 120.400 0.158 0.000 2.559 75 D HA 0.292 4.935 4.640 0.005 0.000 0.250 75 D C -0.922 175.405 176.300 0.045 0.000 1.135 75 D CA -0.961 53.102 54.000 0.105 0.000 0.955 75 D CB 1.367 42.189 40.800 0.037 0.000 1.442 75 D HN 0.689 nan 8.370 nan 0.000 0.471 76 N N -1.320 117.405 118.700 0.040 0.000 3.204 76 N HA 0.250 4.993 4.740 0.005 0.000 0.285 76 N C 0.169 175.702 175.510 0.038 0.000 1.536 76 N CA -0.969 52.093 53.050 0.021 0.000 0.832 76 N CB 0.816 39.306 38.487 0.004 0.000 1.645 76 N HN 0.354 nan 8.380 nan 0.000 0.586 77 K N -0.018 120.404 120.400 0.037 0.000 2.077 77 K HA -0.203 4.120 4.320 0.005 0.000 0.213 77 K C 0.773 177.411 176.600 0.063 0.000 1.051 77 K CA 2.128 58.440 56.287 0.041 0.000 0.929 77 K CB -0.124 32.401 32.500 0.042 0.000 0.715 77 K HN 0.621 nan 8.250 nan 0.000 0.451 78 E N -1.246 119.018 120.200 0.106 0.000 2.340 78 E HA 0.033 4.385 4.350 0.005 0.000 0.194 78 E C -0.183 176.549 176.600 0.221 0.000 0.996 78 E CA -0.064 56.428 56.400 0.154 0.000 0.869 78 E CB 0.338 30.159 29.700 0.202 0.000 0.835 78 E HN 0.054 nan 8.360 nan 0.000 0.493 79 F N 1.351 121.303 119.950 0.002 0.000 2.540 79 F HA 0.368 4.901 4.527 0.009 0.000 0.317 79 F C -1.485 174.286 175.800 -0.049 0.000 1.104 79 F CA -0.965 57.015 58.000 -0.034 0.000 0.913 79 F CB 1.350 40.235 39.000 -0.190 0.000 1.170 79 F HN -0.399 nan 8.300 nan 0.000 0.450 80 K N 7.055 126.953 120.400 -0.837 0.000 2.613 80 K HA 0.416 4.739 4.320 0.005 0.000 0.248 80 K C -2.803 173.179 176.600 -1.029 0.000 0.959 80 K CA -1.769 54.120 56.287 -0.663 0.000 0.855 80 K CB 1.420 33.748 32.500 -0.288 0.000 1.143 80 K HN 0.283 nan 8.250 nan 0.000 0.437 81 P HA 0.007 nan 4.420 nan 0.000 0.272 81 P C 0.028 177.232 177.300 -0.161 0.000 1.230 81 P CA -0.245 62.599 63.100 -0.426 0.000 0.788 81 P CB 1.183 32.933 31.700 0.083 0.000 0.949 82 T N -1.749 112.776 114.554 -0.047 0.000 3.003 82 T HA 0.229 4.582 4.350 0.005 0.000 0.261 82 T C 0.669 175.402 174.700 0.055 0.000 1.003 82 T CA -0.317 61.781 62.100 -0.003 0.000 0.917 82 T CB 0.094 68.957 68.868 -0.008 0.000 1.084 82 T HN 0.634 nan 8.240 nan 0.000 0.522 83 R N -0.077 120.485 120.500 0.105 0.000 2.817 83 R HA 0.787 5.130 4.340 0.005 0.000 0.268 83 R C -1.315 175.140 176.300 0.258 0.000 1.027 83 R CA -1.092 55.093 56.100 0.142 0.000 0.928 83 R CB 1.332 31.702 30.300 0.117 0.000 1.228 83 R HN 0.086 nan 8.270 nan 0.000 0.469 84 E N 0.419 120.766 120.200 0.244 0.000 2.330 84 E HA 0.220 4.573 4.350 0.005 0.000 0.256 84 E C -0.538 176.296 176.600 0.391 0.000 1.146 84 E CA -1.196 55.390 56.400 0.310 0.000 0.945 84 E CB 0.733 30.527 29.700 0.157 0.000 1.182 84 E HN 0.395 nan 8.360 nan 0.000 0.480 85 L N 2.315 123.742 121.223 0.340 0.000 2.628 85 L HA -0.076 4.266 4.340 0.005 0.000 0.292 85 L C -0.257 176.753 176.870 0.233 0.000 1.250 85 L CA 1.183 56.231 54.840 0.348 0.000 0.892 85 L CB -0.357 41.698 42.059 -0.007 0.000 1.138 85 L HN 0.703 nan 8.230 nan 0.000 0.502 86 N N 2.468 121.310 118.700 0.236 0.000 3.344 86 N HA 0.528 5.271 4.740 0.005 0.000 0.296 86 N C 0.246 175.842 175.510 0.143 0.000 1.571 86 N CA -0.528 52.611 53.050 0.149 0.000 0.844 86 N CB 0.874 39.436 38.487 0.126 0.000 1.718 86 N HN 0.526 nan 8.380 nan 0.000 0.589 87 A N 0.050 122.936 122.820 0.109 0.000 1.972 87 A HA -0.166 4.156 4.320 0.005 0.000 0.219 87 A C 1.391 179.038 177.584 0.106 0.000 1.169 87 A CA 1.870 53.967 52.037 0.100 0.000 0.635 87 A CB -0.850 18.192 19.000 0.070 0.000 0.810 87 A HN 0.711 nan 8.150 nan 0.000 0.446 88 D N 0.631 121.090 120.400 0.098 0.000 2.123 88 D HA -0.146 4.497 4.640 0.005 0.000 0.196 88 D C 1.345 177.726 176.300 0.134 0.000 0.992 88 D CA 1.470 55.525 54.000 0.092 0.000 0.833 88 D CB -0.427 40.403 40.800 0.050 0.000 0.954 88 D HN 0.463 nan 8.370 nan 0.000 0.455 89 D N 0.309 120.801 120.400 0.153 0.000 2.117 89 D HA -0.102 4.541 4.640 0.005 0.000 0.197 89 D C 2.304 178.758 176.300 0.258 0.000 0.987 89 D CA 0.603 54.731 54.000 0.212 0.000 0.829 89 D CB -0.120 40.890 40.800 0.350 0.000 0.961 89 D HN 0.119 nan 8.370 nan 0.000 0.460 90 V N 1.019 121.071 119.914 0.230 0.000 2.379 90 V HA -0.166 3.957 4.120 0.005 0.000 0.245 90 V C 2.722 178.985 176.094 0.282 0.000 1.044 90 V CA 0.846 63.300 62.300 0.256 0.000 1.036 90 V CB -0.354 31.599 31.823 0.217 0.000 0.664 90 V HN 0.028 nan 8.190 nan 0.000 0.453 91 V N -0.202 119.818 119.914 0.177 0.000 2.343 91 V HA -0.270 3.852 4.120 0.005 0.000 0.247 91 V C 2.222 178.400 176.094 0.140 0.000 1.051 91 V CA 2.464 64.837 62.300 0.123 0.000 1.036 91 V CB -0.770 31.086 31.823 0.056 0.000 0.654 91 V HN 0.601 nan 8.190 nan 0.000 0.451 92 F N 1.429 121.389 119.950 0.017 0.000 2.120 92 F HA -0.232 4.299 4.527 0.007 0.000 0.300 92 F C 2.533 178.277 175.800 -0.094 0.000 1.095 92 F CA 2.012 59.988 58.000 -0.040 0.000 1.249 92 F CB -0.524 38.431 39.000 -0.074 0.000 0.995 92 F HN 0.095 nan 8.300 nan 0.000 0.480 93 S N 0.241 115.755 115.700 -0.310 0.000 2.359 93 S HA -0.187 4.286 4.470 0.005 0.000 0.224 93 S C 1.791 175.963 174.600 -0.714 0.000 1.035 93 S CA 1.872 59.725 58.200 -0.578 0.000 1.018 93 S CB -0.676 62.261 63.200 -0.439 0.000 0.876 93 S HN 0.426 nan 8.310 nan 0.000 0.448 94 F N 1.047 120.886 119.950 -0.184 0.000 2.317 94 F HA 0.112 4.642 4.527 0.004 0.000 0.293 94 F C 2.218 177.873 175.800 -0.242 0.000 1.085 94 F CA 0.497 58.430 58.000 -0.111 0.000 1.390 94 F CB -0.571 38.544 39.000 0.193 0.000 1.077 94 F HN 0.113 nan 8.300 nan 0.000 0.517 95 D N 0.271 120.636 120.400 -0.057 0.000 2.144 95 D HA -0.192 4.451 4.640 0.005 0.000 0.199 95 D C 2.366 178.518 176.300 -0.246 0.000 0.984 95 D CA 0.990 54.926 54.000 -0.107 0.000 0.834 95 D CB -0.018 40.761 40.800 -0.035 0.000 0.955 95 D HN 0.040 nan 8.370 nan 0.000 0.465 96 R N -0.042 120.184 120.500 -0.455 0.000 2.091 96 R HA -0.188 4.155 4.340 0.005 0.000 0.238 96 R C 2.072 177.989 176.300 -0.638 0.000 1.136 96 R CA 1.637 57.431 56.100 -0.510 0.000 0.959 96 R CB -0.050 29.750 30.300 -0.832 0.000 0.856 96 R HN 0.359 nan 8.270 nan 0.000 0.437 97 Q N -0.452 118.766 119.800 -0.971 0.000 2.187 97 Q HA -0.110 4.233 4.340 0.005 0.000 0.199 97 Q C 1.920 177.485 176.000 -0.725 0.000 0.957 97 Q CA 1.226 56.179 55.803 -1.416 0.000 0.857 97 Q CB 0.086 27.809 28.738 -1.691 0.000 0.929 97 Q HN 0.277 nan 8.270 nan 0.000 0.453 98 K N 0.559 120.679 120.400 -0.467 0.000 2.168 98 K HA -0.021 4.301 4.320 0.005 0.000 0.201 98 K C 0.497 177.037 176.600 -0.100 0.000 1.049 98 K CA 0.263 56.497 56.287 -0.087 0.000 0.974 98 K CB 0.376 32.947 32.500 0.118 0.000 0.792 98 K HN -0.050 nan 8.250 nan 0.000 0.463 99 N N 0.624 119.225 118.700 -0.165 0.000 2.420 99 N HA 0.140 4.883 4.740 0.005 0.000 0.249 99 N C -0.147 175.111 175.510 -0.421 0.000 1.033 99 N CA -0.049 52.879 53.050 -0.203 0.000 0.944 99 N CB 1.619 40.048 38.487 -0.098 0.000 1.113 99 N HN 0.250 nan 8.380 nan 0.000 0.502 100 A N 3.208 125.699 122.820 -0.549 0.000 2.209 100 A HA -0.071 4.252 4.320 0.005 0.000 0.212 100 A C 1.489 178.955 177.584 -0.196 0.000 1.158 100 A CA 0.942 52.604 52.037 -0.625 0.000 0.742 100 A CB -0.031 18.740 19.000 -0.382 0.000 0.790 100 A HN 0.694 nan 8.150 nan 0.000 0.472 101 Q N -0.393 119.333 119.800 -0.123 0.000 2.424 101 Q HA 0.079 4.422 4.340 0.005 0.000 0.204 101 Q C 0.636 176.637 176.000 0.001 0.000 0.933 101 Q CA 0.091 55.870 55.803 -0.040 0.000 0.929 101 Q CB -0.335 28.384 28.738 -0.031 0.000 1.037 101 Q HN 0.777 nan 8.270 nan 0.000 0.511 102 N N 0.867 119.574 118.700 0.011 0.000 2.483 102 N HA -0.006 4.737 4.740 0.005 0.000 0.264 102 N C -1.879 173.704 175.510 0.121 0.000 1.197 102 N CA -1.128 51.971 53.050 0.082 0.000 0.927 102 N CB 0.963 39.500 38.487 0.082 0.000 1.065 102 N HN -0.171 nan 8.380 nan 0.000 0.461 103 P HA -0.179 nan 4.420 nan 0.000 0.217 103 P C 0.073 177.378 177.300 0.009 0.000 1.148 103 P CA 1.383 64.515 63.100 0.052 0.000 0.834 103 P CB 0.031 31.752 31.700 0.035 0.000 0.783 104 Y N -3.072 117.312 120.300 0.140 0.000 2.490 104 Y HA -0.030 4.522 4.550 0.004 0.000 0.281 104 Y C 2.448 178.421 175.900 0.120 0.000 1.174 104 Y CA 0.446 58.626 58.100 0.133 0.000 1.295 104 Y CB -0.674 37.917 38.460 0.218 0.000 1.062 104 Y HN 0.075 nan 8.280 nan 0.000 0.522 105 H N 1.508 120.659 119.070 0.135 0.000 2.319 105 H HA -0.189 4.370 4.556 0.004 0.000 0.297 105 H C 2.123 177.571 175.328 0.200 0.000 1.097 105 H CA 2.346 58.480 56.048 0.142 0.000 1.285 105 H CB 0.138 29.937 29.762 0.062 0.000 1.368 105 H HN 0.261 nan 8.280 nan 0.000 0.495 106 K N 0.451 120.917 120.400 0.110 0.000 2.444 106 K HA 0.083 4.405 4.320 0.005 0.000 0.193 106 K C -0.089 176.494 176.600 -0.028 0.000 1.024 106 K CA 0.165 56.452 56.287 -0.001 0.000 1.077 106 K CB 0.213 32.736 32.500 0.038 0.000 0.833 106 K HN 0.072 nan 8.250 nan 0.000 0.517 107 V N 2.498 122.421 119.914 0.015 0.000 2.673 107 V HA -0.086 4.037 4.120 0.005 0.000 0.303 107 V C 0.498 176.596 176.094 0.006 0.000 1.046 107 V CA 0.496 62.804 62.300 0.013 0.000 1.126 107 V CB 0.737 32.594 31.823 0.057 0.000 0.934 107 V HN 0.593 nan 8.190 nan 0.000 0.487 108 S N 3.351 119.046 115.700 -0.009 0.000 3.445 108 S HA -0.237 4.236 4.470 0.005 0.000 0.319 108 S C 1.340 175.878 174.600 -0.104 0.000 1.209 108 S CA 1.455 59.639 58.200 -0.027 0.000 0.934 108 S CB -1.496 61.703 63.200 -0.001 0.000 0.999 108 S HN 2.132 nan 8.310 nan 0.000 0.582 109 G N -0.261 108.468 108.800 -0.119 0.000 2.232 109 G HA2 0.181 4.144 3.960 0.005 0.000 0.226 109 G HA3 0.181 4.144 3.960 0.005 0.000 0.226 109 G C 1.253 175.991 174.900 -0.269 0.000 0.996 109 G CA 0.660 45.665 45.100 -0.159 0.000 0.626 109 G HN 2.060 nan 8.290 nan 0.000 0.509 110 G N -0.497 108.050 108.800 -0.421 0.000 2.249 110 G HA2 0.034 3.997 3.960 0.005 0.000 0.273 110 G HA3 0.034 3.997 3.960 0.005 0.000 0.273 110 G C 0.322 174.663 174.900 -0.932 0.000 1.036 110 G CA 1.217 45.874 45.100 -0.739 0.000 0.824 110 G HN 2.001 nan 8.290 nan 0.000 0.504 111 S N 0.213 115.407 115.700 -0.844 0.000 2.642 111 S HA 0.561 5.034 4.470 0.005 0.000 0.309 111 S C 0.317 174.513 174.600 -0.673 0.000 1.125 111 S CA -0.641 57.206 58.200 -0.587 0.000 1.055 111 S CB -0.115 62.868 63.200 -0.361 0.000 1.157 111 S HN 0.330 nan 8.310 nan 0.000 0.513 112 Y N 2.830 123.062 120.300 -0.113 0.000 2.880 112 Y HA 0.294 4.847 4.550 0.005 0.000 0.386 112 Y C 1.376 177.287 175.900 0.019 0.000 1.172 112 Y CA -0.805 57.261 58.100 -0.057 0.000 1.770 112 Y CB -0.290 38.112 38.460 -0.096 0.000 1.809 112 Y HN 0.651 nan 8.280 nan 0.000 0.472 113 E N 0.242 120.460 120.200 0.030 0.000 2.049 113 E HA -0.280 4.073 4.350 0.005 0.000 0.198 113 E C 1.155 177.758 176.600 0.005 0.000 1.007 113 E CA 1.687 58.086 56.400 -0.000 0.000 0.809 113 E CB -0.052 29.611 29.700 -0.062 0.000 0.749 113 E HN 0.605 nan 8.360 nan 0.000 0.450 114 Y N -0.430 119.839 120.300 -0.052 0.000 2.263 114 Y HA -0.149 4.404 4.550 0.005 0.000 0.292 114 Y C 1.919 177.489 175.900 -0.551 0.000 1.130 114 Y CA 1.036 59.004 58.100 -0.220 0.000 1.179 114 Y CB -0.576 37.817 38.460 -0.111 0.000 0.998 114 Y HN 0.165 nan 8.280 nan 0.000 0.532 115 F N 1.072 120.674 119.950 -0.581 0.000 2.063 115 F HA -0.302 4.228 4.527 0.005 0.000 0.298 115 F C 2.255 177.962 175.800 -0.156 0.000 1.109 115 F CA 2.346 60.041 58.000 -0.510 0.000 1.212 115 F CB -0.311 38.613 39.000 -0.128 0.000 0.973 115 F HN 0.066 nan 8.300 nan 0.000 0.480 116 E N -0.353 119.919 120.200 0.120 0.000 2.072 116 E HA -0.145 4.207 4.350 0.005 0.000 0.191 116 E C 2.484 179.083 176.600 -0.002 0.000 0.985 116 E CA 0.913 57.360 56.400 0.078 0.000 0.801 116 E CB -0.754 29.022 29.700 0.127 0.000 0.750 116 E HN 0.588 nan 8.360 nan 0.000 0.452 117 G N 1.107 109.905 108.800 -0.003 0.000 2.422 117 G HA2 -0.219 3.744 3.960 0.005 0.000 0.218 117 G HA3 -0.219 3.744 3.960 0.005 0.000 0.218 117 G C 1.430 176.371 174.900 0.068 0.000 1.146 117 G CA 0.521 45.633 45.100 0.020 0.000 0.769 117 G HN 0.094 nan 8.290 nan 0.000 0.547 118 M N 0.490 120.111 119.600 0.034 0.000 2.561 118 M HA 0.221 4.704 4.480 0.005 0.000 0.238 118 M C 1.788 178.084 176.300 -0.007 0.000 1.131 118 M CA 0.351 55.684 55.300 0.054 0.000 1.046 118 M CB -0.571 32.066 32.600 0.062 0.000 1.532 118 M HN 0.420 nan 8.290 nan 0.000 0.497 119 G N 0.764 109.528 108.800 -0.059 0.000 2.160 119 G HA2 -0.226 3.736 3.960 0.005 0.000 0.244 119 G HA3 -0.226 3.736 3.960 0.005 0.000 0.244 119 G C 0.826 175.653 174.900 -0.122 0.000 1.022 119 G CA 0.167 45.232 45.100 -0.058 0.000 0.741 119 G HN 0.469 nan 8.290 nan 0.000 0.508 120 L N -0.591 120.448 121.223 -0.306 0.000 2.217 120 L HA -0.007 4.336 4.340 0.005 0.000 0.211 120 L C 0.330 177.053 176.870 -0.246 0.000 1.107 120 L CA 1.504 56.089 54.840 -0.425 0.000 0.783 120 L CB -1.149 40.327 42.059 -0.973 0.000 0.919 120 L HN 0.190 nan 8.230 nan 0.000 0.442 121 P HA -0.200 nan 4.420 nan 0.000 0.215 121 P C 1.382 178.724 177.300 0.070 0.000 1.153 121 P CA 1.331 64.518 63.100 0.146 0.000 0.853 121 P CB 0.213 32.035 31.700 0.204 0.000 0.788 122 E N -0.984 119.227 120.200 0.017 0.000 2.122 122 E HA -0.069 4.284 4.350 0.005 0.000 0.190 122 E C 1.787 178.380 176.600 -0.011 0.000 0.977 122 E CA 0.379 56.785 56.400 0.011 0.000 0.820 122 E CB -1.041 28.664 29.700 0.007 0.000 0.770 122 E HN -0.029 nan 8.360 nan 0.000 0.462 123 L N 0.483 121.681 121.223 -0.042 0.000 2.056 123 L HA 0.124 4.467 4.340 0.005 0.000 0.207 123 L C 0.495 177.304 176.870 -0.102 0.000 1.078 123 L CA 1.183 55.975 54.840 -0.080 0.000 0.749 123 L CB -0.097 41.895 42.059 -0.111 0.000 0.901 123 L HN 0.081 nan 8.230 nan 0.000 0.433 124 I N -0.041 120.490 120.570 -0.065 0.000 2.436 124 I HA -0.022 4.151 4.170 0.005 0.000 0.289 124 I C 1.472 177.611 176.117 0.036 0.000 1.083 124 I CA 0.207 61.501 61.300 -0.011 0.000 1.372 124 I CB 1.121 39.197 38.000 0.126 0.000 1.408 124 I HN 0.146 nan 8.210 nan 0.000 0.516 125 S N 5.011 120.723 115.700 0.020 0.000 2.371 125 S HA 0.051 4.524 4.470 0.005 0.000 0.221 125 S C 0.605 175.229 174.600 0.041 0.000 1.036 125 S CA 0.797 59.013 58.200 0.028 0.000 0.965 125 S CB 0.250 63.459 63.200 0.015 0.000 0.845 125 S HN 0.749 nan 8.310 nan 0.000 0.475 126 E N -0.318 119.910 120.200 0.047 0.000 2.352 126 E HA 0.432 4.785 4.350 0.005 0.000 0.280 126 E C -2.133 174.469 176.600 0.002 0.000 0.930 126 E CA -0.544 55.874 56.400 0.029 0.000 0.765 126 E CB 2.297 32.005 29.700 0.012 0.000 1.219 126 E HN 0.121 nan 8.360 nan 0.000 0.434 127 V N 4.634 124.508 119.914 -0.067 0.000 2.378 127 V HA 0.610 4.733 4.120 0.005 0.000 0.288 127 V C -1.282 174.685 176.094 -0.212 0.000 1.016 127 V CA -0.176 61.946 62.300 -0.298 0.000 0.840 127 V CB 0.961 32.559 31.823 -0.375 0.000 0.994 127 V HN 0.631 nan 8.190 nan 0.000 0.431 128 K N 4.750 125.017 120.400 -0.223 0.000 2.477 128 K HA 0.552 4.875 4.320 0.005 0.000 0.255 128 K C -1.176 175.371 176.600 -0.089 0.000 0.952 128 K CA -1.040 55.181 56.287 -0.110 0.000 0.826 128 K CB 2.631 35.098 32.500 -0.054 0.000 1.331 128 K HN 0.536 nan 8.250 nan 0.000 0.437 129 K N 1.946 122.322 120.400 -0.041 0.000 2.297 129 K HA 0.128 4.451 4.320 0.005 0.000 0.286 129 K C 0.032 176.631 176.600 -0.002 0.000 1.053 129 K CA -0.412 55.869 56.287 -0.010 0.000 0.940 129 K CB 1.141 33.647 32.500 0.009 0.000 1.019 129 K HN 0.547 nan 8.250 nan 0.000 0.475 130 V N 3.156 123.073 119.914 0.005 0.000 2.581 130 V HA -0.029 4.094 4.120 0.005 0.000 0.240 130 V C 0.113 176.219 176.094 0.020 0.000 1.054 130 V CA 1.388 63.693 62.300 0.008 0.000 1.076 130 V CB -0.228 31.595 31.823 0.000 0.000 0.748 130 V HN 1.034 nan 8.190 nan 0.000 0.474 131 D N -3.181 117.236 120.400 0.029 0.000 2.825 131 D HA 0.185 4.828 4.640 0.005 0.000 0.327 131 D C -0.095 176.233 176.300 0.046 0.000 1.277 131 D CA -0.515 53.508 54.000 0.038 0.000 0.950 131 D CB 0.041 40.868 40.800 0.045 0.000 1.438 131 D HN -0.232 nan 8.370 nan 0.000 0.526 132 D N -1.380 119.051 120.400 0.051 0.000 2.350 132 D HA 0.001 4.644 4.640 0.005 0.000 0.216 132 D C 0.075 176.417 176.300 0.070 0.000 0.968 132 D CA 0.961 54.997 54.000 0.059 0.000 0.894 132 D CB -0.258 40.576 40.800 0.057 0.000 0.909 132 D HN 0.382 nan 8.370 nan 0.000 0.520 133 N N -1.479 117.265 118.700 0.073 0.000 2.241 133 N HA 0.118 4.861 4.740 0.005 0.000 0.238 133 N C -1.098 174.471 175.510 0.098 0.000 1.244 133 N CA -0.024 53.078 53.050 0.087 0.000 0.880 133 N CB 1.341 39.882 38.487 0.090 0.000 1.179 133 N HN -0.183 nan 8.380 nan 0.000 0.513 134 T N 0.099 114.694 114.554 0.068 0.000 3.071 134 T HA 0.446 4.799 4.350 0.005 0.000 0.311 134 T C -0.924 173.792 174.700 0.028 0.000 1.042 134 T CA -0.511 61.599 62.100 0.017 0.000 1.028 134 T CB 2.332 71.180 68.868 -0.034 0.000 1.068 134 T HN -0.318 nan 8.240 nan 0.000 0.451 135 V N 3.014 122.966 119.914 0.064 0.000 2.735 135 V HA 0.575 4.698 4.120 0.005 0.000 0.310 135 V C -0.638 175.540 176.094 0.140 0.000 1.061 135 V CA -0.865 61.478 62.300 0.072 0.000 0.913 135 V CB 2.168 34.044 31.823 0.088 0.000 1.005 135 V HN 0.835 nan 8.190 nan 0.000 0.428 136 Q N 2.389 122.211 119.800 0.037 0.000 2.394 136 Q HA 0.675 5.018 4.340 0.005 0.000 0.273 136 Q C -1.921 174.076 176.000 -0.005 0.000 1.089 136 Q CA -0.555 55.322 55.803 0.123 0.000 0.812 136 Q CB 3.105 31.884 28.738 0.067 0.000 1.353 136 Q HN 0.637 nan 8.270 nan 0.000 0.438 137 F N 0.876 120.947 119.950 0.201 0.000 2.493 137 F HA 0.458 4.988 4.527 0.005 0.000 0.329 137 F C -0.306 175.553 175.800 0.099 0.000 1.126 137 F CA -0.964 57.121 58.000 0.142 0.000 0.937 137 F CB 1.777 40.896 39.000 0.198 0.000 1.146 137 F HN 0.221 nan 8.300 nan 0.000 0.442 138 V N 5.476 125.497 119.914 0.178 0.000 2.495 138 V HA 0.676 4.799 4.120 0.005 0.000 0.298 138 V C -1.072 175.043 176.094 0.035 0.000 1.031 138 V CA -0.512 61.851 62.300 0.106 0.000 0.871 138 V CB 1.414 33.276 31.823 0.066 0.000 0.988 138 V HN 0.694 nan 8.190 nan 0.000 0.432 139 L N 4.648 125.866 121.223 -0.008 0.000 2.387 139 L HA 0.526 4.869 4.340 0.005 0.000 0.266 139 L C 1.646 178.493 176.870 -0.038 0.000 1.059 139 L CA -0.148 54.639 54.840 -0.089 0.000 0.801 139 L CB 1.976 43.932 42.059 -0.172 0.000 1.223 139 L HN 0.863 nan 8.230 nan 0.000 0.456 140 T N -2.237 112.289 114.554 -0.047 0.000 3.100 140 T HA 0.132 4.485 4.350 0.005 0.000 0.253 140 T C 0.450 175.141 174.700 -0.014 0.000 1.118 140 T CA -0.129 61.958 62.100 -0.020 0.000 1.058 140 T CB -0.059 68.799 68.868 -0.017 0.000 0.953 140 T HN 0.743 nan 8.240 nan 0.000 0.515 141 R N -0.828 119.661 120.500 -0.017 0.000 2.712 141 R HA 0.570 4.913 4.340 0.005 0.000 0.272 141 R C -3.632 172.678 176.300 0.018 0.000 1.032 141 R CA -2.164 53.937 56.100 0.002 0.000 0.874 141 R CB -0.272 30.031 30.300 0.005 0.000 1.256 141 R HN -0.162 nan 8.270 nan 0.000 0.468 142 P HA 0.097 nan 4.420 nan 0.000 0.267 142 P C -1.138 176.219 177.300 0.095 0.000 1.205 142 P CA 0.161 63.308 63.100 0.079 0.000 0.765 142 P CB 0.673 32.411 31.700 0.063 0.000 0.828 143 E N 2.265 122.556 120.200 0.152 0.000 2.646 143 E HA 0.442 4.794 4.350 0.005 0.000 0.336 143 E C 0.513 177.267 176.600 0.256 0.000 1.027 143 E CA -0.468 56.028 56.400 0.160 0.000 0.765 143 E CB -0.052 29.697 29.700 0.081 0.000 1.545 143 E HN 0.228 nan 8.360 nan 0.000 0.382 144 A N 4.496 127.472 122.820 0.260 0.000 1.940 144 A HA -0.030 4.293 4.320 0.005 0.000 0.219 144 A C -0.658 177.111 177.584 0.307 0.000 1.176 144 A CA 1.326 53.549 52.037 0.310 0.000 0.631 144 A CB -0.935 18.245 19.000 0.299 0.000 0.814 144 A HN 0.585 nan 8.150 nan 0.000 0.446 145 P HA -0.047 nan 4.420 nan 0.000 0.239 145 P C 0.986 178.392 177.300 0.176 0.000 1.184 145 P CA 0.225 63.471 63.100 0.244 0.000 0.760 145 P CB -0.135 31.704 31.700 0.231 0.000 0.884 146 F N 0.510 120.442 119.950 -0.031 0.000 2.171 146 F HA -0.147 4.382 4.527 0.004 0.000 0.300 146 F C 1.790 177.415 175.800 -0.292 0.000 1.090 146 F CA 1.333 59.202 58.000 -0.219 0.000 1.293 146 F CB -0.774 37.958 39.000 -0.446 0.000 1.013 146 F HN -0.203 nan 8.300 nan 0.000 0.486 147 L N -0.443 120.614 121.223 -0.277 0.000 2.083 147 L HA -0.201 4.142 4.340 0.005 0.000 0.209 147 L C 2.745 179.372 176.870 -0.405 0.000 1.083 147 L CA 1.184 55.745 54.840 -0.465 0.000 0.752 147 L CB -1.077 40.742 42.059 -0.401 0.000 0.899 147 L HN 0.209 nan 8.230 nan 0.000 0.433 148 A N -0.197 122.533 122.820 -0.149 0.000 1.930 148 A HA -0.211 4.112 4.320 0.005 0.000 0.217 148 A C 1.864 179.394 177.584 -0.091 0.000 1.175 148 A CA 1.787 53.817 52.037 -0.012 0.000 0.627 148 A CB -0.442 18.710 19.000 0.254 0.000 0.815 148 A HN 0.370 nan 8.150 nan 0.000 0.443 149 D N 0.468 120.786 120.400 -0.137 0.000 2.104 149 D HA -0.139 4.503 4.640 0.005 0.000 0.194 149 D C 1.757 177.822 176.300 -0.392 0.000 0.994 149 D CA 1.101 55.022 54.000 -0.132 0.000 0.830 149 D CB -0.483 40.301 40.800 -0.027 0.000 0.959 149 D HN 0.468 nan 8.370 nan 0.000 0.452 150 L N 0.376 121.210 121.223 -0.648 0.000 2.456 150 L HA -0.032 4.311 4.340 0.005 0.000 0.224 150 L C 2.060 178.571 176.870 -0.598 0.000 1.148 150 L CA 0.471 54.890 54.840 -0.702 0.000 0.825 150 L CB -0.265 41.230 42.059 -0.941 0.000 0.937 150 L HN -0.031 nan 8.230 nan 0.000 0.450 151 A N -0.960 121.491 122.820 -0.615 0.000 2.275 151 A HA 0.213 4.535 4.320 0.005 0.000 0.212 151 A C 1.133 178.393 177.584 -0.540 0.000 1.201 151 A CA -0.130 51.469 52.037 -0.730 0.000 0.843 151 A CB -0.091 18.091 19.000 -1.363 0.000 0.873 151 A HN 0.203 nan 8.150 nan 0.000 0.492 152 M N 0.011 119.350 119.600 -0.434 0.000 2.228 152 M HA 0.116 4.599 4.480 0.005 0.000 0.326 152 M C 0.497 176.512 176.300 -0.476 0.000 1.122 152 M CA -0.144 54.967 55.300 -0.315 0.000 1.161 152 M CB 0.465 32.912 32.600 -0.254 0.000 1.437 152 M HN 0.221 nan 8.290 nan 0.000 0.465 153 D N 1.001 121.147 120.400 -0.424 0.000 2.149 153 D HA -0.206 4.437 4.640 0.005 0.000 0.198 153 D C 1.399 177.456 176.300 -0.404 0.000 0.990 153 D CA 1.706 55.388 54.000 -0.530 0.000 0.839 153 D CB -0.347 39.739 40.800 -1.189 0.000 0.948 153 D HN 0.662 nan 8.370 nan 0.000 0.460 154 F N 0.049 119.863 119.950 -0.226 0.000 2.408 154 F HA 0.151 4.681 4.527 0.005 0.000 0.300 154 F C 1.793 177.536 175.800 -0.095 0.000 1.090 154 F CA 0.505 58.485 58.000 -0.033 0.000 1.427 154 F CB -0.453 38.636 39.000 0.147 0.000 1.070 154 F HN -0.080 nan 8.300 nan 0.000 0.549 155 A N 0.135 122.403 122.820 -0.921 0.000 2.337 155 A HA 0.281 4.604 4.320 0.005 0.000 0.227 155 A C 1.054 178.373 177.584 -0.442 0.000 1.259 155 A CA -0.201 51.412 52.037 -0.706 0.000 0.870 155 A CB -0.975 17.515 19.000 -0.850 0.000 0.927 155 A HN 0.252 nan 8.150 nan 0.000 0.497 156 S N 1.179 116.657 115.700 -0.369 0.000 2.558 156 S HA 0.175 4.648 4.470 0.005 0.000 0.293 156 S C 0.325 174.767 174.600 -0.263 0.000 1.292 156 S CA 0.182 58.217 58.200 -0.275 0.000 1.063 156 S CB 0.216 63.192 63.200 -0.375 0.000 0.831 156 S HN 0.333 nan 8.310 nan 0.000 0.499 157 I N 3.962 124.489 120.570 -0.071 0.000 2.395 157 I HA 0.282 4.454 4.170 0.005 0.000 0.289 157 I C 0.326 176.606 176.117 0.272 0.000 1.023 157 I CA -0.080 61.255 61.300 0.058 0.000 1.350 157 I CB 0.099 38.186 38.000 0.145 0.000 1.409 157 I HN 0.476 nan 8.210 nan 0.000 0.507 158 L N 3.830 125.189 121.223 0.227 0.000 2.358 158 L HA 0.416 4.759 4.340 0.005 0.000 0.268 158 L C 0.635 177.591 176.870 0.144 0.000 1.032 158 L CA -0.728 54.284 54.840 0.287 0.000 0.805 158 L CB 1.514 43.679 42.059 0.177 0.000 1.253 158 L HN 0.538 nan 8.230 nan 0.000 0.452 159 S N 0.167 115.690 115.700 -0.294 0.000 2.439 159 S HA 0.101 4.574 4.470 0.005 0.000 0.282 159 S C 0.658 174.883 174.600 -0.625 0.000 1.170 159 S CA -0.534 57.106 58.200 -0.933 0.000 1.054 159 S CB 0.828 63.244 63.200 -1.308 0.000 0.956 159 S HN 0.621 nan 8.310 nan 0.000 0.490 160 K N 4.270 124.343 120.400 -0.545 0.000 2.155 160 K HA 0.018 4.341 4.320 0.005 0.000 0.203 160 K C 1.855 178.155 176.600 -0.500 0.000 1.052 160 K CA 1.715 57.602 56.287 -0.667 0.000 0.948 160 K CB -0.245 32.006 32.500 -0.414 0.000 0.728 160 K HN 0.799 nan 8.250 nan 0.000 0.448 161 E N -1.020 118.962 120.200 -0.362 0.000 2.051 161 E HA -0.244 4.109 4.350 0.005 0.000 0.192 161 E C 1.707 178.194 176.600 -0.189 0.000 0.991 161 E CA 1.174 57.475 56.400 -0.166 0.000 0.799 161 E CB -0.288 29.416 29.700 0.007 0.000 0.748 161 E HN 0.431 nan 8.360 nan 0.000 0.449 162 Y N 0.729 120.601 120.300 -0.713 0.000 2.200 162 Y HA -0.070 4.482 4.550 0.004 0.000 0.290 162 Y C 1.975 177.550 175.900 -0.541 0.000 1.137 162 Y CA 1.314 58.807 58.100 -1.012 0.000 1.163 162 Y CB -0.740 36.852 38.460 -1.447 0.000 0.988 162 Y HN 0.123 nan 8.280 nan 0.000 0.518 163 A N 0.180 122.621 122.820 -0.633 0.000 1.902 163 A HA -0.191 4.131 4.320 0.005 0.000 0.217 163 A C 1.996 179.414 177.584 -0.277 0.000 1.181 163 A CA 1.965 53.602 52.037 -0.667 0.000 0.623 163 A CB -0.917 17.390 19.000 -1.155 0.000 0.818 163 A HN 0.483 nan 8.150 nan 0.000 0.443 164 D N 0.142 120.378 120.400 -0.273 0.000 2.103 164 D HA -0.131 4.512 4.640 0.005 0.000 0.190 164 D C 2.311 178.575 176.300 -0.059 0.000 0.997 164 D CA 1.853 55.784 54.000 -0.116 0.000 0.833 164 D CB -0.622 40.109 40.800 -0.115 0.000 0.961 164 D HN 0.400 nan 8.370 nan 0.000 0.447 165 A N 0.961 123.748 122.820 -0.055 0.000 1.884 165 A HA -0.237 4.086 4.320 0.005 0.000 0.219 165 A C 2.163 179.734 177.584 -0.023 0.000 1.197 165 A CA 2.140 54.186 52.037 0.016 0.000 0.637 165 A CB -0.545 18.544 19.000 0.149 0.000 0.827 165 A HN 0.151 nan 8.150 nan 0.000 0.450 166 M N -2.113 117.409 119.600 -0.129 0.000 2.296 166 M HA -0.032 4.451 4.480 0.005 0.000 0.265 166 M C 2.173 178.454 176.300 -0.031 0.000 1.064 166 M CA 1.442 56.673 55.300 -0.114 0.000 1.109 166 M CB -1.018 31.417 32.600 -0.276 0.000 1.396 166 M HN 0.550 nan 8.290 nan 0.000 0.430 167 M N 0.207 119.808 119.600 0.001 0.000 2.349 167 M HA -0.060 4.423 4.480 0.005 0.000 0.266 167 M C 1.936 178.216 176.300 -0.033 0.000 1.076 167 M CA 1.621 56.898 55.300 -0.039 0.000 1.126 167 M CB -0.300 32.277 32.600 -0.037 0.000 1.392 167 M HN 0.020 nan 8.290 nan 0.000 0.440 168 K N -0.528 119.864 120.400 -0.014 0.000 2.103 168 K HA 0.036 4.359 4.320 0.005 0.000 0.204 168 K C 1.488 178.089 176.600 0.002 0.000 1.052 168 K CA 1.283 57.568 56.287 -0.004 0.000 0.945 168 K CB -0.115 32.391 32.500 0.010 0.000 0.722 168 K HN 0.400 nan 8.250 nan 0.000 0.443 169 A N 0.209 123.033 122.820 0.007 0.000 2.238 169 A HA 0.150 4.473 4.320 0.005 0.000 0.208 169 A C 1.037 178.624 177.584 0.005 0.000 1.177 169 A CA 0.848 52.894 52.037 0.015 0.000 0.804 169 A CB -0.342 18.677 19.000 0.032 0.000 0.823 169 A HN 0.449 nan 8.150 nan 0.000 0.482 170 G N -0.333 108.461 108.800 -0.010 0.000 2.221 170 G HA2 -0.209 3.754 3.960 0.005 0.000 0.265 170 G HA3 -0.209 3.754 3.960 0.005 0.000 0.265 170 G C 0.384 175.273 174.900 -0.018 0.000 1.041 170 G CA 1.009 46.097 45.100 -0.020 0.000 0.807 170 G HN 1.632 nan 8.290 nan 0.000 0.502 171 T N -3.036 111.508 114.554 -0.017 0.000 3.839 171 T HA 0.590 4.942 4.350 0.005 0.000 0.230 171 T C -0.918 173.780 174.700 -0.005 0.000 1.095 171 T CA -0.174 61.924 62.100 -0.004 0.000 1.470 171 T CB 1.946 70.825 68.868 0.017 0.000 0.881 171 T HN 0.098 nan 8.240 nan 0.000 0.637 172 P HA -0.120 nan 4.420 nan 0.000 0.219 172 P C 1.133 178.504 177.300 0.119 0.000 1.146 172 P CA 1.068 64.175 63.100 0.011 0.000 0.808 172 P CB 0.280 31.814 31.700 -0.277 0.000 0.779 173 E N 0.102 120.343 120.200 0.068 0.000 2.401 173 E HA -0.127 4.226 4.350 0.005 0.000 0.199 173 E C 1.814 178.481 176.600 0.112 0.000 1.023 173 E CA 0.619 57.080 56.400 0.102 0.000 0.859 173 E CB -0.207 29.538 29.700 0.076 0.000 0.780 173 E HN 0.399 nan 8.360 nan 0.000 0.523 174 K N 0.291 120.735 120.400 0.074 0.000 2.366 174 K HA -0.085 4.238 4.320 0.005 0.000 0.198 174 K C 1.997 178.641 176.600 0.073 0.000 1.044 174 K CA 0.175 56.512 56.287 0.083 0.000 0.973 174 K CB 0.051 32.592 32.500 0.067 0.000 0.767 174 K HN 0.053 nan 8.250 nan 0.000 0.475 175 L N 1.450 122.647 121.223 -0.043 0.000 2.083 175 L HA -0.170 4.173 4.340 0.005 0.000 0.209 175 L C 1.156 178.122 176.870 0.160 0.000 1.083 175 L CA 1.953 56.735 54.840 -0.096 0.000 0.752 175 L CB -0.116 41.806 42.059 -0.228 0.000 0.899 175 L HN 0.069 nan 8.230 nan 0.000 0.433 176 D N -1.061 119.450 120.400 0.185 0.000 2.240 176 D HA 0.022 4.665 4.640 0.005 0.000 0.206 176 D C 2.181 178.674 176.300 0.321 0.000 0.963 176 D CA 1.098 55.247 54.000 0.248 0.000 0.863 176 D CB 0.183 41.107 40.800 0.205 0.000 0.973 176 D HN 0.389 nan 8.370 nan 0.000 0.501 177 L N -0.215 121.174 121.223 0.276 0.000 2.408 177 L HA 0.141 4.484 4.340 0.005 0.000 0.215 177 L C -0.144 176.875 176.870 0.249 0.000 1.081 177 L CA 0.410 55.432 54.840 0.304 0.000 0.840 177 L CB 0.055 42.251 42.059 0.227 0.000 1.002 177 L HN -0.194 nan 8.230 nan 0.000 0.468 178 N N 0.744 119.572 118.700 0.213 0.000 2.851 178 N HA 0.218 4.961 4.740 0.005 0.000 0.248 178 N C -2.630 172.993 175.510 0.189 0.000 1.221 178 N CA -1.246 51.886 53.050 0.137 0.000 0.847 178 N CB 0.968 39.552 38.487 0.161 0.000 1.150 178 N HN -0.064 nan 8.380 nan 0.000 0.507 179 P HA 0.116 nan 4.420 nan 0.000 0.268 179 P C -0.619 176.717 177.300 0.061 0.000 1.205 179 P CA 0.021 63.228 63.100 0.179 0.000 0.771 179 P CB 1.211 33.002 31.700 0.150 0.000 0.858 180 I N 2.303 122.924 120.570 0.085 0.000 2.447 180 I HA 0.533 4.706 4.170 0.005 0.000 0.287 180 I C 0.767 176.921 176.117 0.061 0.000 1.023 180 I CA -0.182 61.100 61.300 -0.029 0.000 1.083 180 I CB 1.222 38.983 38.000 -0.399 0.000 1.245 180 I HN 0.496 nan 8.210 nan 0.000 0.434 181 G N 3.177 111.780 108.800 -0.329 0.000 3.022 181 G HA2 0.524 4.487 3.960 0.005 0.000 0.284 181 G HA3 0.524 4.487 3.960 0.005 0.000 0.284 181 G C 0.229 174.648 174.900 -0.802 0.000 1.375 181 G CA 0.057 44.943 45.100 -0.356 0.000 0.902 181 G HN 0.462 nan 8.290 nan 0.000 0.538 182 T N -2.482 111.745 114.554 -0.546 0.000 3.054 182 T HA 0.389 4.742 4.350 0.005 0.000 0.255 182 T C 1.223 176.015 174.700 0.153 0.000 1.035 182 T CA 0.721 62.596 62.100 -0.376 0.000 0.941 182 T CB 0.245 68.861 68.868 -0.420 0.000 1.026 182 T HN 0.856 nan 8.240 nan 0.000 0.533 183 G N 2.662 111.503 108.800 0.067 0.000 2.684 183 G HA2 0.397 4.360 3.960 0.005 0.000 0.255 183 G HA3 0.397 4.360 3.960 0.005 0.000 0.255 183 G C -1.099 173.786 174.900 -0.025 0.000 1.219 183 G CA -1.139 44.057 45.100 0.161 0.000 0.901 183 G HN 0.082 nan 8.290 nan 0.000 0.548 184 P HA -0.011 nan 4.420 nan 0.000 0.221 184 P C -0.058 176.820 177.300 -0.702 0.000 1.150 184 P CA 0.982 63.406 63.100 -1.126 0.000 0.800 184 P CB 0.168 31.144 31.700 -1.207 0.000 0.787 185 F N 0.421 120.299 119.950 -0.120 0.000 2.523 185 F HA 0.411 4.941 4.527 0.005 0.000 0.329 185 F C 0.926 176.609 175.800 -0.194 0.000 1.061 185 F CA -0.890 57.061 58.000 -0.082 0.000 0.967 185 F CB 1.331 40.259 39.000 -0.120 0.000 1.218 185 F HN -0.216 nan 8.300 nan 0.000 0.480 186 Q N 1.525 121.302 119.800 -0.040 0.000 2.377 186 Q HA 0.637 4.980 4.340 0.005 0.000 0.271 186 Q C -1.592 174.377 176.000 -0.052 0.000 1.077 186 Q CA -1.237 54.323 55.803 -0.404 0.000 0.820 186 Q CB 2.696 31.045 28.738 -0.649 0.000 1.347 186 Q HN 0.655 nan 8.270 nan 0.000 0.444 187 L N 2.360 123.498 121.223 -0.143 0.000 2.319 187 L HA 0.107 4.450 4.340 0.005 0.000 0.280 187 L C 0.440 177.158 176.870 -0.252 0.000 1.099 187 L CA 0.525 55.197 54.840 -0.280 0.000 0.828 187 L CB 0.848 42.658 42.059 -0.415 0.000 1.150 187 L HN 0.739 nan 8.230 nan 0.000 0.442 188 Q N 2.570 122.212 119.800 -0.264 0.000 2.462 188 Q HA 0.296 4.639 4.340 0.005 0.000 0.224 188 Q C -0.279 175.632 176.000 -0.148 0.000 0.911 188 Q CA 0.649 56.357 55.803 -0.158 0.000 0.925 188 Q CB 0.627 29.306 28.738 -0.100 0.000 1.063 188 Q HN 0.638 nan 8.270 nan 0.000 0.572 189 Q N -0.807 118.885 119.800 -0.180 0.000 2.435 189 Q HA 0.393 4.736 4.340 0.005 0.000 0.282 189 Q C -1.699 174.277 176.000 -0.040 0.000 1.020 189 Q CA -0.641 55.102 55.803 -0.099 0.000 0.820 189 Q CB 2.553 31.251 28.738 -0.066 0.000 1.436 189 Q HN 0.094 nan 8.270 nan 0.000 0.395 190 Y N 0.721 120.943 120.300 -0.129 0.000 2.479 190 Y HA 0.502 5.055 4.550 0.004 0.000 0.338 190 Y C -1.634 174.263 175.900 -0.005 0.000 1.055 190 Y CA -0.470 57.593 58.100 -0.062 0.000 1.023 190 Y CB 2.075 40.531 38.460 -0.007 0.000 1.287 190 Y HN 0.618 nan 8.280 nan 0.000 0.447 191 Q N 4.692 124.043 119.800 -0.748 0.000 2.295 191 Q HA 0.271 4.614 4.340 0.005 0.000 0.259 191 Q C 0.411 175.947 176.000 -0.772 0.000 0.966 191 Q CA -0.575 54.825 55.803 -0.672 0.000 0.763 191 Q CB 1.849 30.426 28.738 -0.269 0.000 1.283 191 Q HN 0.780 nan 8.270 nan 0.000 0.445 192 K N 2.276 122.207 120.400 -0.782 0.000 2.152 192 K HA -0.181 4.142 4.320 0.005 0.000 0.206 192 K C -0.016 176.534 176.600 -0.084 0.000 1.048 192 K CA 1.961 58.072 56.287 -0.294 0.000 0.933 192 K CB 0.297 32.750 32.500 -0.078 0.000 0.721 192 K HN 0.529 nan 8.250 nan 0.000 0.447 193 D N 0.020 120.358 120.400 -0.102 0.000 2.328 193 D HA 0.007 4.649 4.640 0.005 0.000 0.226 193 D C 0.972 177.251 176.300 -0.034 0.000 1.066 193 D CA 0.774 54.747 54.000 -0.045 0.000 0.861 193 D CB 0.872 41.647 40.800 -0.043 0.000 0.912 193 D HN 0.461 nan 8.370 nan 0.000 0.521 194 S N -0.168 115.506 115.700 -0.043 0.000 4.098 194 S HA 0.212 4.685 4.470 0.005 0.000 0.193 194 S C 0.637 175.255 174.600 0.029 0.000 1.049 194 S CA -0.515 57.675 58.200 -0.017 0.000 1.034 194 S CB 1.452 64.629 63.200 -0.037 0.000 1.380 194 S HN 0.228 nan 8.310 nan 0.000 0.629 195 R N 0.133 120.654 120.500 0.035 0.000 2.728 195 R HA 0.662 5.005 4.340 0.005 0.000 0.274 195 R C -2.159 174.245 176.300 0.173 0.000 1.032 195 R CA -1.022 55.150 56.100 0.121 0.000 0.866 195 R CB 0.498 30.844 30.300 0.078 0.000 1.263 195 R HN 0.369 nan 8.270 nan 0.000 0.475 196 I N 0.763 121.456 120.570 0.204 0.000 2.433 196 I HA 0.555 4.728 4.170 0.005 0.000 0.292 196 I C -0.429 175.620 176.117 -0.113 0.000 1.001 196 I CA -0.983 60.357 61.300 0.066 0.000 1.119 196 I CB 1.993 39.972 38.000 -0.036 0.000 1.289 196 I HN 0.572 nan 8.210 nan 0.000 0.438 197 R N 5.137 125.462 120.500 -0.291 0.000 2.513 197 R HA 0.582 4.925 4.340 0.005 0.000 0.301 197 R C -1.943 174.099 176.300 -0.430 0.000 0.968 197 R CA -0.421 55.542 56.100 -0.229 0.000 0.872 197 R CB 1.393 31.637 30.300 -0.094 0.000 1.177 197 R HN 0.508 nan 8.270 nan 0.000 0.444 198 Y N 2.255 122.493 120.300 -0.102 0.000 2.562 198 Y HA 0.458 5.011 4.550 0.004 0.000 0.343 198 Y C -0.296 175.618 175.900 0.024 0.000 1.025 198 Y CA -0.758 57.291 58.100 -0.084 0.000 1.082 198 Y CB 1.967 40.308 38.460 -0.198 0.000 1.264 198 Y HN 0.449 nan 8.280 nan 0.000 0.478 199 K N 0.483 121.047 120.400 0.274 0.000 2.469 199 K HA 0.900 5.223 4.320 0.005 0.000 0.254 199 K C -1.197 175.591 176.600 0.312 0.000 0.939 199 K CA -1.146 55.294 56.287 0.255 0.000 0.812 199 K CB 2.186 34.761 32.500 0.126 0.000 1.301 199 K HN 0.715 nan 8.250 nan 0.000 0.433 200 A N 2.401 125.369 122.820 0.246 0.000 2.567 200 A HA 0.071 4.394 4.320 0.005 0.000 0.240 200 A C -0.521 177.095 177.584 0.053 0.000 1.053 200 A CA -0.097 51.937 52.037 -0.004 0.000 0.755 200 A CB -0.426 18.539 19.000 -0.057 0.000 0.978 200 A HN 0.592 nan 8.150 nan 0.000 0.507 201 F N 2.848 122.678 119.950 -0.200 0.000 2.439 201 F HA 0.217 4.745 4.527 0.003 0.000 0.356 201 F C 0.722 176.510 175.800 -0.021 0.000 1.161 201 F CA -1.044 56.898 58.000 -0.096 0.000 1.151 201 F CB 0.040 39.002 39.000 -0.063 0.000 1.222 201 F HN 0.793 nan 8.300 nan 0.000 0.558 202 D N 3.249 123.548 120.400 -0.169 0.000 2.221 202 D HA -0.098 4.545 4.640 0.005 0.000 0.204 202 D C 2.158 178.152 176.300 -0.510 0.000 0.982 202 D CA 1.739 55.575 54.000 -0.274 0.000 0.857 202 D CB 0.077 40.811 40.800 -0.110 0.000 0.934 202 D HN 0.769 nan 8.370 nan 0.000 0.475 203 G N -1.126 107.029 108.800 -1.074 0.000 3.026 203 G HA2 -0.128 3.835 3.960 0.005 0.000 0.208 203 G HA3 -0.128 3.835 3.960 0.005 0.000 0.208 203 G C 0.057 174.488 174.900 -0.783 0.000 1.169 203 G CA -0.397 44.179 45.100 -0.874 0.000 0.788 203 G HN 0.198 nan 8.290 nan 0.000 0.533 204 Y N 2.256 121.970 120.300 -0.977 0.000 2.811 204 Y HA 0.000 4.553 4.550 0.004 0.000 0.334 204 Y C 1.655 177.454 175.900 -0.168 0.000 1.247 204 Y CA -1.439 56.446 58.100 -0.357 0.000 1.526 204 Y CB 0.396 38.697 38.460 -0.266 0.000 1.284 204 Y HN 0.385 nan 8.280 nan 0.000 0.586 205 W N 4.916 125.867 121.300 -0.582 0.000 2.363 205 W HA 0.049 4.711 4.660 0.004 0.000 0.296 205 W C 0.533 176.680 176.519 -0.620 0.000 1.212 205 W CA 0.724 57.757 57.345 -0.519 0.000 1.260 205 W CB -1.232 27.980 29.460 -0.414 0.000 1.131 205 W HN 0.670 nan 8.180 nan 0.000 0.530 206 G N 1.306 108.908 108.800 -1.997 0.000 2.531 206 G HA2 0.325 4.288 3.960 0.005 0.000 0.253 206 G HA3 0.325 4.288 3.960 0.005 0.000 0.253 206 G C -0.676 173.917 174.900 -0.511 0.000 1.439 206 G CA -0.320 43.955 45.100 -1.375 0.000 1.056 206 G HN -0.003 nan 8.290 nan 0.000 0.555 207 T N 0.872 115.283 114.554 -0.238 0.000 2.749 207 T HA 0.281 4.634 4.350 0.005 0.000 0.295 207 T C 0.347 175.050 174.700 0.005 0.000 0.936 207 T CA -0.380 61.666 62.100 -0.090 0.000 1.060 207 T CB 1.201 70.023 68.868 -0.077 0.000 0.904 207 T HN 0.399 nan 8.240 nan 0.000 0.500 208 K N 3.795 124.187 120.400 -0.013 0.000 2.530 208 K HA 0.012 4.335 4.320 0.005 0.000 0.280 208 K C -2.172 174.360 176.600 -0.114 0.000 1.004 208 K CA -1.097 55.152 56.287 -0.063 0.000 1.071 208 K CB 0.057 32.512 32.500 -0.075 0.000 0.876 208 K HN 0.307 nan 8.250 nan 0.000 0.487 209 P HA -0.086 nan 4.420 nan 0.000 0.264 209 P C -0.294 176.978 177.300 -0.046 0.000 1.179 209 P CA 0.382 63.371 63.100 -0.186 0.000 0.763 209 P CB 0.450 31.877 31.700 -0.454 0.000 0.806 210 Q N 1.238 121.053 119.800 0.025 0.000 2.451 210 Q HA 0.079 4.421 4.340 0.005 0.000 0.206 210 Q C 0.200 176.250 176.000 0.083 0.000 0.947 210 Q CA 0.364 56.194 55.803 0.045 0.000 0.937 210 Q CB 0.169 28.937 28.738 0.050 0.000 1.025 210 Q HN 0.423 nan 8.270 nan 0.000 0.511 211 I N 1.796 122.452 120.570 0.143 0.000 2.325 211 I HA -0.002 4.171 4.170 0.005 0.000 0.291 211 I C 0.625 176.867 176.117 0.208 0.000 1.019 211 I CA 0.096 61.509 61.300 0.190 0.000 1.302 211 I CB 1.165 39.322 38.000 0.262 0.000 1.401 211 I HN 0.104 nan 8.210 nan 0.000 0.485 212 D N 3.952 124.439 120.400 0.145 0.000 2.137 212 D HA -0.029 4.614 4.640 0.005 0.000 0.202 212 D C 0.261 176.666 176.300 0.175 0.000 0.970 212 D CA 1.338 55.418 54.000 0.133 0.000 0.837 212 D CB 0.553 41.402 40.800 0.081 0.000 0.981 212 D HN 0.424 nan 8.370 nan 0.000 0.475 213 T N 1.356 116.002 114.554 0.153 0.000 2.847 213 T HA 0.427 4.780 4.350 0.005 0.000 0.291 213 T C -0.686 174.077 174.700 0.105 0.000 0.998 213 T CA -0.582 61.596 62.100 0.130 0.000 0.967 213 T CB 2.068 70.984 68.868 0.081 0.000 0.954 213 T HN -0.124 nan 8.240 nan 0.000 0.441 214 L N 5.159 126.436 121.223 0.089 0.000 2.305 214 L HA 0.774 5.117 4.340 0.005 0.000 0.284 214 L C -1.156 175.788 176.870 0.125 0.000 1.013 214 L CA -0.518 54.317 54.840 -0.008 0.000 0.819 214 L CB 1.260 43.100 42.059 -0.366 0.000 1.227 214 L HN 0.437 nan 8.230 nan 0.000 0.417 215 V N 5.570 125.571 119.914 0.145 0.000 2.448 215 V HA 0.479 4.601 4.120 0.005 0.000 0.295 215 V C -0.727 175.606 176.094 0.399 0.000 1.025 215 V CA -0.434 61.988 62.300 0.203 0.000 0.859 215 V CB 1.479 33.363 31.823 0.102 0.000 0.988 215 V HN 0.472 nan 8.190 nan 0.000 0.431 216 F N 2.542 122.562 119.950 0.117 0.000 2.385 216 F HA 0.469 4.999 4.527 0.005 0.000 0.360 216 F C 0.687 176.512 175.800 0.041 0.000 1.122 216 F CA -0.874 57.197 58.000 0.119 0.000 1.090 216 F CB 1.796 40.940 39.000 0.241 0.000 1.150 216 F HN 0.424 nan 8.300 nan 0.000 0.472 217 S N 5.541 121.292 115.700 0.085 0.000 2.423 217 S HA 0.518 4.991 4.470 0.005 0.000 0.317 217 S C -0.164 174.421 174.600 -0.026 0.000 1.065 217 S CA -0.593 57.622 58.200 0.025 0.000 1.111 217 S CB -0.399 62.788 63.200 -0.020 0.000 0.968 217 S HN 0.431 nan 8.310 nan 0.000 0.474 218 I N 5.412 126.005 120.570 0.038 0.000 2.578 218 I HA 0.120 4.293 4.170 0.005 0.000 0.286 218 I C 0.111 176.219 176.117 -0.016 0.000 1.126 218 I CA 0.371 61.685 61.300 0.024 0.000 1.380 218 I CB 0.413 38.467 38.000 0.090 0.000 1.408 218 I HN 0.526 nan 8.210 nan 0.000 0.532 219 T N 6.724 121.247 114.554 -0.051 0.000 3.133 219 T HA 0.233 4.586 4.350 0.005 0.000 0.368 219 T C -1.984 172.690 174.700 -0.043 0.000 1.190 219 T CA -0.916 61.153 62.100 -0.052 0.000 1.282 219 T CB 1.248 70.067 68.868 -0.081 0.000 1.042 219 T HN 0.278 nan 8.240 nan 0.000 0.536 220 P HA -0.032 nan 4.420 nan 0.000 0.219 220 P C 0.426 177.718 177.300 -0.013 0.000 1.150 220 P CA 0.701 63.792 63.100 -0.016 0.000 0.814 220 P CB 0.217 31.909 31.700 -0.014 0.000 0.787 221 D N -0.354 120.037 120.400 -0.015 0.000 2.317 221 D HA 0.160 4.803 4.640 0.005 0.000 0.252 221 D C 1.014 177.313 176.300 -0.002 0.000 1.174 221 D CA -0.085 53.909 54.000 -0.010 0.000 0.866 221 D CB 1.374 42.167 40.800 -0.012 0.000 1.127 221 D HN -0.066 nan 8.370 nan 0.000 0.467 222 A N 3.256 126.081 122.820 0.009 0.000 2.067 222 A HA -0.096 4.226 4.320 0.005 0.000 0.219 222 A C 2.188 179.798 177.584 0.042 0.000 1.158 222 A CA 0.923 52.973 52.037 0.023 0.000 0.661 222 A CB 0.033 19.050 19.000 0.030 0.000 0.801 222 A HN 0.559 nan 8.150 nan 0.000 0.452 223 S N -0.573 115.150 115.700 0.038 0.000 2.387 223 S HA -0.078 4.395 4.470 0.005 0.000 0.226 223 S C 1.812 176.440 174.600 0.046 0.000 1.026 223 S CA 1.294 59.529 58.200 0.058 0.000 0.972 223 S CB -0.203 63.015 63.200 0.029 0.000 0.814 223 S HN 0.355 nan 8.310 nan 0.000 0.477 224 V N 2.143 122.067 119.914 0.016 0.000 2.548 224 V HA -0.084 4.039 4.120 0.005 0.000 0.249 224 V C 2.382 178.477 176.094 0.001 0.000 1.055 224 V CA 1.305 63.603 62.300 -0.004 0.000 1.065 224 V CB -0.589 31.225 31.823 -0.016 0.000 0.681 224 V HN 0.366 nan 8.190 nan 0.000 0.462 225 R N -0.801 119.705 120.500 0.011 0.000 2.080 225 R HA -0.205 4.138 4.340 0.005 0.000 0.236 225 R C 2.375 178.720 176.300 0.075 0.000 1.137 225 R CA 2.060 58.162 56.100 0.002 0.000 0.943 225 R CB -0.632 29.651 30.300 -0.028 0.000 0.846 225 R HN 0.525 nan 8.270 nan 0.000 0.431 226 Y N 1.422 121.691 120.300 -0.052 0.000 2.274 226 Y HA -0.118 4.435 4.550 0.004 0.000 0.290 226 Y C 2.186 178.061 175.900 -0.042 0.000 1.145 226 Y CA 0.729 58.802 58.100 -0.045 0.000 1.203 226 Y CB -0.573 37.864 38.460 -0.040 0.000 0.984 226 Y HN 0.062 nan 8.280 nan 0.000 0.533 227 A N 0.061 122.852 122.820 -0.049 0.000 1.930 227 A HA -0.176 4.147 4.320 0.005 0.000 0.217 227 A C 2.298 179.820 177.584 -0.105 0.000 1.175 227 A CA 1.750 53.698 52.037 -0.149 0.000 0.627 227 A CB -0.496 18.447 19.000 -0.096 0.000 0.815 227 A HN 0.457 nan 8.150 nan 0.000 0.443 228 K N -0.967 119.402 120.400 -0.052 0.000 2.097 228 K HA -0.047 4.275 4.320 0.005 0.000 0.205 228 K C 1.851 178.431 176.600 -0.033 0.000 1.050 228 K CA 1.186 57.447 56.287 -0.043 0.000 0.938 228 K CB -0.271 32.205 32.500 -0.039 0.000 0.718 228 K HN 0.390 nan 8.250 nan 0.000 0.442 229 L N 1.610 122.830 121.223 -0.004 0.000 2.056 229 L HA -0.192 4.151 4.340 0.005 0.000 0.207 229 L C 2.137 179.003 176.870 -0.006 0.000 1.078 229 L CA 1.646 56.502 54.840 0.027 0.000 0.749 229 L CB -0.158 41.976 42.059 0.126 0.000 0.901 229 L HN 0.161 nan 8.230 nan 0.000 0.433 230 Q N -0.637 119.114 119.800 -0.081 0.000 2.119 230 Q HA -0.204 4.139 4.340 0.005 0.000 0.201 230 Q C 1.870 177.823 176.000 -0.079 0.000 0.972 230 Q CA 1.438 57.168 55.803 -0.122 0.000 0.847 230 Q CB -0.075 28.499 28.738 -0.273 0.000 0.903 230 Q HN 0.497 nan 8.270 nan 0.000 0.433 231 K N 0.559 120.916 120.400 -0.072 0.000 2.525 231 K HA -0.031 4.291 4.320 0.005 0.000 0.192 231 K C 0.194 176.775 176.600 -0.032 0.000 1.029 231 K CA 0.161 56.418 56.287 -0.050 0.000 1.029 231 K CB -0.161 32.309 32.500 -0.051 0.000 0.814 231 K HN 0.300 nan 8.250 nan 0.000 0.503 232 N N 1.087 119.772 118.700 -0.026 0.000 2.747 232 N HA -0.222 4.521 4.740 0.005 0.000 0.249 232 N C 0.084 175.584 175.510 -0.016 0.000 1.107 232 N CA 0.179 53.220 53.050 -0.015 0.000 0.707 232 N CB -0.391 38.090 38.487 -0.010 0.000 1.054 232 N HN 0.345 nan 8.380 nan 0.000 0.555 233 E N -0.523 119.663 120.200 -0.023 0.000 2.299 233 E HA 0.020 4.373 4.350 0.005 0.000 0.193 233 E C 0.639 177.224 176.600 -0.025 0.000 0.998 233 E CA 1.176 57.562 56.400 -0.023 0.000 0.851 233 E CB 0.230 29.913 29.700 -0.028 0.000 0.795 233 E HN 0.571 nan 8.360 nan 0.000 0.492 234 c N -1.842 116.741 118.600 -0.028 0.000 3.090 234 c HA 0.496 5.068 4.570 0.005 0.000 0.305 234 c C 0.358 174.435 174.090 -0.021 0.000 1.292 234 c CA -0.840 55.468 56.329 -0.035 0.000 1.482 234 c CB 1.918 44.388 42.510 -0.066 0.000 1.897 234 c HN -0.016 nan 8.230 nan 0.000 0.469 235 Q N 0.457 120.245 119.800 -0.020 0.000 2.350 235 Q HA 0.447 4.790 4.340 0.005 0.000 0.225 235 Q C 0.152 176.143 176.000 -0.016 0.000 0.878 235 Q CA 0.506 56.302 55.803 -0.011 0.000 0.935 235 Q CB 0.822 29.556 28.738 -0.006 0.000 1.099 235 Q HN 0.722 nan 8.270 nan 0.000 0.527 236 V N 1.361 121.277 119.914 0.004 0.000 2.925 236 V HA 0.688 4.811 4.120 0.005 0.000 0.311 236 V C -0.813 175.332 176.094 0.085 0.000 1.104 236 V CA -0.865 61.456 62.300 0.035 0.000 0.954 236 V CB 2.088 33.965 31.823 0.090 0.000 1.022 236 V HN 0.333 nan 8.190 nan 0.000 0.427 237 M N 3.894 123.509 119.600 0.024 0.000 2.465 237 M HA 0.820 5.303 4.480 0.005 0.000 0.284 237 M C -3.287 172.946 176.300 -0.111 0.000 1.212 237 M CA -1.382 53.871 55.300 -0.077 0.000 0.910 237 M CB 3.037 35.577 32.600 -0.100 0.000 1.725 237 M HN 0.395 nan 8.290 nan 0.000 0.477 238 P HA 0.449 nan 4.420 nan 0.000 0.288 238 P C -1.253 175.849 177.300 -0.331 0.000 1.297 238 P CA -0.139 62.680 63.100 -0.467 0.000 0.864 238 P CB 0.476 31.679 31.700 -0.829 0.000 1.237 239 Y N -2.440 117.886 120.300 0.044 0.000 2.995 239 Y HA -0.165 4.388 4.550 0.005 0.000 0.201 239 Y C -1.603 174.298 175.900 0.001 0.000 1.337 239 Y CA -0.385 57.740 58.100 0.042 0.000 0.814 239 Y CB -2.882 35.595 38.460 0.028 0.000 1.271 239 Y HN 0.336 nan 8.280 nan 0.000 0.390 240 P HA 0.008 nan 4.420 nan 0.000 0.270 240 P C 0.266 177.563 177.300 -0.005 0.000 1.223 240 P CA -0.192 62.893 63.100 -0.025 0.000 0.785 240 P CB 0.810 32.430 31.700 -0.133 0.000 0.923 241 N N 2.226 120.905 118.700 -0.034 0.000 2.458 241 N HA 0.016 4.759 4.740 0.005 0.000 0.258 241 N C -1.467 174.003 175.510 -0.067 0.000 1.219 241 N CA -1.061 51.972 53.050 -0.030 0.000 0.902 241 N CB -0.291 38.184 38.487 -0.020 0.000 1.076 241 N HN 0.275 nan 8.380 nan 0.000 0.455 242 P HA -0.150 nan 4.420 nan 0.000 0.216 242 P C 0.808 178.051 177.300 -0.095 0.000 1.150 242 P CA 1.480 64.539 63.100 -0.069 0.000 0.843 242 P CB 0.253 31.932 31.700 -0.035 0.000 0.787 243 A N -0.456 122.323 122.820 -0.069 0.000 2.019 243 A HA -0.182 4.141 4.320 0.005 0.000 0.219 243 A C 1.814 179.356 177.584 -0.069 0.000 1.164 243 A CA 1.755 53.757 52.037 -0.058 0.000 0.644 243 A CB -1.074 17.905 19.000 -0.034 0.000 0.805 243 A HN 0.102 nan 8.150 nan 0.000 0.449 244 D N -0.288 120.054 120.400 -0.096 0.000 2.349 244 D HA 0.019 4.662 4.640 0.005 0.000 0.215 244 D C 1.656 177.827 176.300 -0.214 0.000 1.016 244 D CA 0.123 54.052 54.000 -0.119 0.000 0.870 244 D CB -0.010 40.684 40.800 -0.177 0.000 0.917 244 D HN 0.302 nan 8.370 nan 0.000 0.524 245 I N 1.520 121.934 120.570 -0.259 0.000 2.208 245 I HA -0.222 3.951 4.170 0.005 0.000 0.245 245 I C 2.504 178.471 176.117 -0.250 0.000 1.097 245 I CA 0.683 61.760 61.300 -0.372 0.000 1.363 245 I CB -1.241 36.412 38.000 -0.578 0.000 1.051 245 I HN -0.102 nan 8.210 nan 0.000 0.413 246 A N 0.800 123.522 122.820 -0.163 0.000 1.883 246 A HA -0.263 4.059 4.320 0.005 0.000 0.217 246 A C 2.553 180.102 177.584 -0.058 0.000 1.186 246 A CA 2.079 54.060 52.037 -0.093 0.000 0.624 246 A CB -0.723 18.241 19.000 -0.060 0.000 0.822 246 A HN 0.365 nan 8.150 nan 0.000 0.444 247 R N -0.937 119.542 120.500 -0.035 0.000 2.081 247 R HA -0.082 4.261 4.340 0.005 0.000 0.235 247 R C 2.168 178.488 176.300 0.033 0.000 1.131 247 R CA 1.955 58.072 56.100 0.028 0.000 0.960 247 R CB -0.355 30.009 30.300 0.107 0.000 0.856 247 R HN 0.537 nan 8.270 nan 0.000 0.436 248 M N 0.197 119.765 119.600 -0.054 0.000 2.213 248 M HA -0.165 4.317 4.480 0.005 0.000 0.263 248 M C 1.946 178.222 176.300 -0.041 0.000 1.062 248 M CA 1.687 56.932 55.300 -0.091 0.000 1.105 248 M CB 0.013 32.437 32.600 -0.293 0.000 1.385 248 M HN 0.088 nan 8.290 nan 0.000 0.417 249 K N -0.203 120.166 120.400 -0.052 0.000 2.148 249 K HA -0.149 4.174 4.320 0.005 0.000 0.204 249 K C 1.634 178.237 176.600 0.005 0.000 1.050 249 K CA 1.049 57.324 56.287 -0.020 0.000 0.942 249 K CB 0.023 32.507 32.500 -0.027 0.000 0.724 249 K HN 0.329 nan 8.250 nan 0.000 0.446 250 Q N 0.424 120.230 119.800 0.010 0.000 2.319 250 Q HA 0.019 4.361 4.340 0.005 0.000 0.202 250 Q C -0.360 175.660 176.000 0.033 0.000 0.896 250 Q CA 0.114 55.929 55.803 0.021 0.000 0.942 250 Q CB 0.476 29.224 28.738 0.017 0.000 1.083 250 Q HN 0.084 nan 8.270 nan 0.000 0.510 251 D N 0.880 121.309 120.400 0.048 0.000 2.342 251 D HA -0.003 4.640 4.640 0.005 0.000 0.260 251 D C 0.139 176.468 176.300 0.048 0.000 1.278 251 D CA 0.253 54.292 54.000 0.065 0.000 0.910 251 D CB 0.674 41.549 40.800 0.126 0.000 1.079 251 D HN -0.005 nan 8.370 nan 0.000 0.496 252 K N 1.160 121.581 120.400 0.036 0.000 2.525 252 K HA -0.048 4.274 4.320 0.005 0.000 0.192 252 K C 1.616 178.233 176.600 0.028 0.000 1.029 252 K CA 0.395 56.699 56.287 0.029 0.000 1.029 252 K CB 0.234 32.746 32.500 0.021 0.000 0.814 252 K HN 0.346 nan 8.250 nan 0.000 0.503 253 S N 0.441 116.161 115.700 0.033 0.000 2.593 253 S HA 0.078 4.551 4.470 0.005 0.000 0.217 253 S C 0.679 175.301 174.600 0.036 0.000 0.966 253 S CA -0.493 57.725 58.200 0.030 0.000 0.914 253 S CB -0.546 62.669 63.200 0.026 0.000 0.776 253 S HN 0.317 nan 8.310 nan 0.000 0.523 254 I N -2.074 118.521 120.570 0.042 0.000 2.969 254 I HA 0.622 4.794 4.170 0.005 0.000 0.307 254 I C -1.715 174.421 176.117 0.032 0.000 1.149 254 I CA -1.357 59.965 61.300 0.037 0.000 1.008 254 I CB 1.871 39.898 38.000 0.045 0.000 1.232 254 I HN -0.214 nan 8.210 nan 0.000 0.435 255 N N 3.490 122.206 118.700 0.027 0.000 2.426 255 N HA 0.419 5.162 4.740 0.005 0.000 0.257 255 N C -0.922 174.610 175.510 0.037 0.000 1.002 255 N CA -0.535 52.536 53.050 0.035 0.000 0.942 255 N CB 1.631 40.144 38.487 0.043 0.000 1.112 255 N HN 0.491 nan 8.380 nan 0.000 0.499 256 L N 4.046 125.298 121.223 0.049 0.000 2.356 256 L HA 0.312 4.655 4.340 0.005 0.000 0.282 256 L C -0.563 176.376 176.870 0.115 0.000 1.132 256 L CA 0.120 55.003 54.840 0.072 0.000 0.923 256 L CB -0.285 41.813 42.059 0.066 0.000 1.278 256 L HN 0.550 nan 8.230 nan 0.000 0.436 257 M N 3.641 123.302 119.600 0.101 0.000 2.217 257 M HA 0.282 4.764 4.480 0.005 0.000 0.354 257 M C -0.036 176.310 176.300 0.077 0.000 1.225 257 M CA 0.367 55.725 55.300 0.097 0.000 1.137 257 M CB 0.724 33.397 32.600 0.120 0.000 1.576 257 M HN 0.523 nan 8.290 nan 0.000 0.461 258 E N 2.825 123.034 120.200 0.014 0.000 2.312 258 E HA 0.759 5.112 4.350 0.005 0.000 0.267 258 E C -1.081 175.445 176.600 -0.123 0.000 0.894 258 E CA -0.830 55.496 56.400 -0.123 0.000 0.773 258 E CB 3.191 32.805 29.700 -0.143 0.000 1.241 258 E HN 0.601 nan 8.360 nan 0.000 0.432 259 M N 1.697 121.184 119.600 -0.188 0.000 2.449 259 M HA 0.301 4.784 4.480 0.005 0.000 0.291 259 M C -2.943 173.266 176.300 -0.152 0.000 1.148 259 M CA -1.807 53.409 55.300 -0.141 0.000 0.925 259 M CB 2.270 34.808 32.600 -0.104 0.000 1.767 259 M HN 0.177 nan 8.290 nan 0.000 0.503 260 P HA 0.153 nan 4.420 nan 0.000 0.264 260 P C -0.244 177.007 177.300 -0.081 0.000 1.183 260 P CA 0.218 63.254 63.100 -0.107 0.000 0.763 260 P CB 0.299 31.902 31.700 -0.162 0.000 0.807 261 G N 2.013 110.806 108.800 -0.011 0.000 2.537 261 G HA2 0.274 4.236 3.960 0.005 0.000 0.273 261 G HA3 0.274 4.236 3.960 0.005 0.000 0.273 261 G C -0.393 174.530 174.900 0.039 0.000 1.189 261 G CA -0.531 44.588 45.100 0.032 0.000 0.881 261 G HN 0.496 nan 8.290 nan 0.000 0.535 262 L N 2.307 123.569 121.223 0.065 0.000 2.511 262 L HA 0.242 4.584 4.340 0.005 0.000 0.239 262 L C 0.731 177.777 176.870 0.293 0.000 1.400 262 L CA -0.282 54.627 54.840 0.115 0.000 1.226 262 L CB -1.779 40.333 42.059 0.089 0.000 1.475 262 L HN 0.728 nan 8.230 nan 0.000 0.428 263 N N -0.733 118.172 118.700 0.342 0.000 3.106 263 N HA 0.583 5.326 4.740 0.005 0.000 0.253 263 N C -1.769 174.076 175.510 0.559 0.000 1.506 263 N CA -0.871 52.435 53.050 0.427 0.000 0.876 263 N CB 2.304 41.006 38.487 0.358 0.000 1.452 263 N HN -0.076 nan 8.380 nan 0.000 0.542 264 V N -0.960 119.208 119.914 0.422 0.000 3.077 264 V HA 0.736 4.859 4.120 0.005 0.000 0.299 264 V C -1.119 175.048 176.094 0.122 0.000 1.276 264 V CA -0.231 62.297 62.300 0.380 0.000 0.993 264 V CB 1.855 33.993 31.823 0.526 0.000 1.076 264 V HN 1.042 nan 8.190 nan 0.000 0.434 265 G N 4.440 113.358 108.800 0.198 0.000 2.470 265 G HA2 0.767 4.730 3.960 0.005 0.000 0.320 265 G HA3 0.767 4.730 3.960 0.005 0.000 0.320 265 G C -1.535 173.482 174.900 0.195 0.000 1.245 265 G CA -0.387 44.813 45.100 0.167 0.000 0.935 265 G HN 1.365 nan 8.290 nan 0.000 0.476 266 Y N 0.198 120.545 120.300 0.078 0.000 2.625 266 Y HA 0.749 5.302 4.550 0.005 0.000 0.338 266 Y C -1.449 174.460 175.900 0.015 0.000 1.123 266 Y CA -1.935 56.187 58.100 0.035 0.000 1.046 266 Y CB 2.034 40.525 38.460 0.051 0.000 1.299 266 Y HN 0.508 nan 8.280 nan 0.000 0.464 267 L N 2.284 123.590 121.223 0.140 0.000 2.295 267 L HA 0.615 4.958 4.340 0.005 0.000 0.281 267 L C -0.750 176.068 176.870 -0.087 0.000 1.018 267 L CA -0.035 54.810 54.840 0.008 0.000 0.841 267 L CB 1.140 43.178 42.059 -0.036 0.000 1.218 267 L HN 0.739 nan 8.230 nan 0.000 0.424 268 S N 3.810 119.546 115.700 0.060 0.000 2.565 268 S HA 0.404 4.877 4.470 0.005 0.000 0.276 268 S C -0.925 173.667 174.600 -0.014 0.000 1.326 268 S CA -0.021 58.211 58.200 0.054 0.000 1.045 268 S CB 0.218 63.560 63.200 0.237 0.000 0.918 268 S HN 0.414 nan 8.310 nan 0.000 0.505 269 Y N 2.173 122.552 120.300 0.132 0.000 2.353 269 Y HA 0.258 4.811 4.550 0.005 0.000 0.340 269 Y C 0.777 176.723 175.900 0.077 0.000 0.972 269 Y CA -1.256 56.895 58.100 0.085 0.000 1.157 269 Y CB 0.075 38.537 38.460 0.004 0.000 1.157 269 Y HN 0.628 nan 8.280 nan 0.000 0.495 270 N N 2.949 121.778 118.700 0.215 0.000 2.406 270 N HA 0.108 4.851 4.740 0.005 0.000 0.269 270 N C 1.076 176.622 175.510 0.061 0.000 1.210 270 N CA -0.246 52.859 53.050 0.093 0.000 0.966 270 N CB 0.571 38.997 38.487 -0.101 0.000 1.293 270 N HN 0.643 nan 8.380 nan 0.000 0.491 271 V N 1.214 121.182 119.914 0.090 0.000 3.241 271 V HA -0.143 3.980 4.120 0.005 0.000 0.269 271 V C 1.481 177.592 176.094 0.029 0.000 1.151 271 V CA 1.182 63.522 62.300 0.067 0.000 1.158 271 V CB -0.454 31.453 31.823 0.141 0.000 0.764 271 V HN 0.698 nan 8.190 nan 0.000 0.508 272 Q N 0.240 120.047 119.800 0.011 0.000 2.432 272 Q HA 0.127 4.470 4.340 0.005 0.000 0.205 272 Q C 0.091 176.068 176.000 -0.038 0.000 0.945 272 Q CA 0.431 56.225 55.803 -0.015 0.000 0.924 272 Q CB 0.239 28.962 28.738 -0.025 0.000 1.016 272 Q HN 0.532 nan 8.270 nan 0.000 0.503 273 K N 1.808 122.179 120.400 -0.048 0.000 2.316 273 K HA 0.264 4.586 4.320 0.005 0.000 0.267 273 K C -0.682 175.867 176.600 -0.084 0.000 1.025 273 K CA -0.240 56.011 56.287 -0.060 0.000 0.896 273 K CB 1.295 33.760 32.500 -0.058 0.000 1.124 273 K HN -0.005 nan 8.250 nan 0.000 0.451 274 K N 3.037 123.378 120.400 -0.098 0.000 2.485 274 K HA -0.012 4.311 4.320 0.005 0.000 0.277 274 K C -1.279 175.178 176.600 -0.238 0.000 0.990 274 K CA -0.797 55.398 56.287 -0.154 0.000 0.994 274 K CB 0.350 32.773 32.500 -0.127 0.000 0.906 274 K HN 0.324 nan 8.250 nan 0.000 0.488 275 P HA 0.050 nan 4.420 nan 0.000 0.256 275 P C 0.282 177.389 177.300 -0.321 0.000 1.384 275 P CA 0.329 63.186 63.100 -0.404 0.000 0.879 275 P CB 0.237 31.544 31.700 -0.656 0.000 1.403 276 L N 0.689 121.762 121.223 -0.250 0.000 2.622 276 L HA -0.063 4.279 4.340 0.005 0.000 0.233 276 L C 1.984 178.781 176.870 -0.121 0.000 1.156 276 L CA 0.877 55.604 54.840 -0.187 0.000 0.866 276 L CB -0.733 41.269 42.059 -0.096 0.000 0.980 276 L HN 0.093 nan 8.230 nan 0.000 0.448 277 D N -1.072 119.266 120.400 -0.102 0.000 2.317 277 D HA -0.133 4.510 4.640 0.005 0.000 0.211 277 D C 0.622 176.888 176.300 -0.057 0.000 0.966 277 D CA 0.292 54.260 54.000 -0.053 0.000 0.876 277 D CB -0.095 40.679 40.800 -0.045 0.000 0.927 277 D HN 0.165 nan 8.370 nan 0.000 0.519 278 D N 0.889 121.231 120.400 -0.096 0.000 2.280 278 D HA 0.012 4.654 4.640 0.005 0.000 0.243 278 D C 1.131 177.371 176.300 -0.100 0.000 1.129 278 D CA -0.571 53.379 54.000 -0.084 0.000 0.848 278 D CB 2.128 42.872 40.800 -0.092 0.000 1.107 278 D HN -0.177 nan 8.370 nan 0.000 0.471 279 V N 5.356 125.229 119.914 -0.069 0.000 2.392 279 V HA -0.232 3.891 4.120 0.005 0.000 0.249 279 V C 1.979 178.026 176.094 -0.078 0.000 1.059 279 V CA 1.867 64.120 62.300 -0.079 0.000 1.051 279 V CB -0.245 31.553 31.823 -0.041 0.000 0.658 279 V HN 0.558 nan 8.190 nan 0.000 0.455 280 K N -0.593 119.778 120.400 -0.048 0.000 2.147 280 K HA -0.120 4.202 4.320 0.005 0.000 0.205 280 K C 1.965 178.530 176.600 -0.058 0.000 1.049 280 K CA 1.616 57.888 56.287 -0.025 0.000 0.936 280 K CB -0.304 32.189 32.500 -0.011 0.000 0.722 280 K HN 0.492 nan 8.250 nan 0.000 0.446 281 V N 1.342 121.187 119.914 -0.114 0.000 2.379 281 V HA -0.186 3.936 4.120 0.005 0.000 0.245 281 V C 2.184 178.109 176.094 -0.281 0.000 1.044 281 V CA 1.458 63.665 62.300 -0.155 0.000 1.036 281 V CB -0.454 31.254 31.823 -0.191 0.000 0.664 281 V HN 0.270 nan 8.190 nan 0.000 0.453 282 R N -0.109 120.171 120.500 -0.368 0.000 2.091 282 R HA -0.210 4.133 4.340 0.005 0.000 0.238 282 R C 2.395 178.441 176.300 -0.423 0.000 1.136 282 R CA 1.705 57.428 56.100 -0.628 0.000 0.959 282 R CB -0.378 29.624 30.300 -0.497 0.000 0.856 282 R HN 0.602 nan 8.270 nan 0.000 0.437 283 Q N 0.164 119.820 119.800 -0.241 0.000 2.050 283 Q HA -0.115 4.228 4.340 0.005 0.000 0.202 283 Q C 2.279 178.260 176.000 -0.033 0.000 0.980 283 Q CA 1.574 57.276 55.803 -0.169 0.000 0.840 283 Q CB -0.178 28.605 28.738 0.075 0.000 0.898 283 Q HN 0.374 nan 8.270 nan 0.000 0.424 284 A N 0.984 123.812 122.820 0.014 0.000 1.883 284 A HA -0.183 4.140 4.320 0.005 0.000 0.217 284 A C 2.059 179.657 177.584 0.024 0.000 1.186 284 A CA 1.268 53.350 52.037 0.075 0.000 0.624 284 A CB -0.779 18.221 19.000 0.001 0.000 0.822 284 A HN 0.313 nan 8.150 nan 0.000 0.444 285 L N -0.807 120.328 121.223 -0.148 0.000 2.191 285 L HA -0.139 4.204 4.340 0.005 0.000 0.212 285 L C 2.634 179.652 176.870 0.247 0.000 1.103 285 L CA 1.566 56.320 54.840 -0.144 0.000 0.769 285 L CB -0.788 40.988 42.059 -0.472 0.000 0.908 285 L HN 0.353 nan 8.230 nan 0.000 0.438 286 T N -1.686 112.903 114.554 0.059 0.000 2.809 286 T HA -0.122 4.231 4.350 0.005 0.000 0.260 286 T C 1.720 176.429 174.700 0.015 0.000 1.039 286 T CA 0.978 63.053 62.100 -0.042 0.000 1.141 286 T CB -0.247 68.291 68.868 -0.548 0.000 0.869 286 T HN 0.154 nan 8.240 nan 0.000 0.437 287 Y N 1.643 121.990 120.300 0.078 0.000 2.274 287 Y HA 0.058 4.611 4.550 0.005 0.000 0.290 287 Y C 2.629 178.680 175.900 0.252 0.000 1.145 287 Y CA 0.356 58.569 58.100 0.189 0.000 1.203 287 Y CB -0.728 37.826 38.460 0.157 0.000 0.984 287 Y HN 0.203 nan 8.280 nan 0.000 0.533 288 A N -0.459 122.603 122.820 0.402 0.000 2.067 288 A HA 0.006 4.329 4.320 0.005 0.000 0.219 288 A C 1.073 178.943 177.584 0.476 0.000 1.158 288 A CA 0.540 52.825 52.037 0.414 0.000 0.661 288 A CB -0.795 18.429 19.000 0.372 0.000 0.801 288 A HN 0.056 nan 8.150 nan 0.000 0.452 289 V N 1.102 121.244 119.914 0.380 0.000 2.583 289 V HA 0.062 4.184 4.120 0.005 0.000 0.287 289 V C 0.444 176.543 176.094 0.009 0.000 1.051 289 V CA -0.417 61.985 62.300 0.169 0.000 1.010 289 V CB 1.010 32.911 31.823 0.129 0.000 0.988 289 V HN 0.582 nan 8.190 nan 0.000 0.478 290 N N 3.745 122.245 118.700 -0.333 0.000 2.918 290 N HA 0.165 4.908 4.740 0.005 0.000 0.247 290 N C 1.106 176.464 175.510 -0.252 0.000 1.117 290 N CA -0.327 52.331 53.050 -0.653 0.000 1.005 290 N CB 0.169 38.062 38.487 -0.990 0.000 1.297 290 N HN 0.640 nan 8.380 nan 0.000 0.513 291 K N 1.865 122.202 120.400 -0.105 0.000 2.148 291 K HA -0.118 4.205 4.320 0.005 0.000 0.204 291 K C 0.626 177.207 176.600 -0.031 0.000 1.050 291 K CA 1.264 57.528 56.287 -0.038 0.000 0.942 291 K CB 0.282 32.788 32.500 0.011 0.000 0.724 291 K HN 0.503 nan 8.250 nan 0.000 0.446 292 D N 0.491 120.875 120.400 -0.027 0.000 2.123 292 D HA -0.169 4.474 4.640 0.005 0.000 0.196 292 D C 1.748 178.039 176.300 -0.015 0.000 0.992 292 D CA 1.375 55.372 54.000 -0.006 0.000 0.833 292 D CB -0.216 40.594 40.800 0.018 0.000 0.954 292 D HN 0.326 nan 8.370 nan 0.000 0.455 293 A N 0.712 123.500 122.820 -0.054 0.000 1.902 293 A HA -0.145 4.178 4.320 0.005 0.000 0.217 293 A C 2.390 179.965 177.584 -0.016 0.000 1.181 293 A CA 0.902 52.912 52.037 -0.046 0.000 0.623 293 A CB -0.686 18.258 19.000 -0.094 0.000 0.818 293 A HN 0.190 nan 8.150 nan 0.000 0.443 294 I N -0.009 120.552 120.570 -0.015 0.000 2.202 294 I HA -0.223 3.949 4.170 0.005 0.000 0.242 294 I C 2.152 178.351 176.117 0.137 0.000 1.091 294 I CA 0.846 62.170 61.300 0.040 0.000 1.368 294 I CB -0.261 37.761 38.000 0.036 0.000 1.058 294 I HN 0.241 nan 8.210 nan 0.000 0.410 295 I N 1.017 121.646 120.570 0.098 0.000 2.208 295 I HA -0.330 3.842 4.170 0.005 0.000 0.245 295 I C 2.499 178.716 176.117 0.167 0.000 1.097 295 I CA 1.689 63.059 61.300 0.117 0.000 1.363 295 I CB -1.284 36.699 38.000 -0.028 0.000 1.051 295 I HN 0.318 nan 8.210 nan 0.000 0.413 296 K N 1.054 121.509 120.400 0.092 0.000 1.985 296 K HA -0.139 4.184 4.320 0.005 0.000 0.210 296 K C 2.220 178.861 176.600 0.069 0.000 1.047 296 K CA 1.771 58.102 56.287 0.072 0.000 0.932 296 K CB -0.059 32.465 32.500 0.040 0.000 0.716 296 K HN 0.225 nan 8.250 nan 0.000 0.439 297 A N 0.271 123.120 122.820 0.048 0.000 1.929 297 A HA -0.036 4.287 4.320 0.005 0.000 0.216 297 A C 2.149 179.733 177.584 0.000 0.000 1.176 297 A CA 1.315 53.361 52.037 0.016 0.000 0.628 297 A CB -0.250 18.748 19.000 -0.004 0.000 0.816 297 A HN 0.200 nan 8.150 nan 0.000 0.444 298 V N -2.025 117.903 119.914 0.022 0.000 2.426 298 V HA -0.110 4.013 4.120 0.005 0.000 0.242 298 V C 2.195 178.178 176.094 -0.185 0.000 1.036 298 V CA 1.378 63.615 62.300 -0.106 0.000 1.044 298 V CB -0.806 30.931 31.823 -0.143 0.000 0.688 298 V HN 0.632 nan 8.190 nan 0.000 0.462 299 Y N -0.215 120.082 120.300 -0.004 0.000 2.397 299 Y HA 0.133 4.686 4.550 0.005 0.000 0.292 299 Y C 1.390 177.306 175.900 0.025 0.000 1.115 299 Y CA -0.241 57.868 58.100 0.014 0.000 1.208 299 Y CB -0.330 38.149 38.460 0.031 0.000 1.046 299 Y HN 0.279 nan 8.280 nan 0.000 0.552 300 Q N 0.258 120.151 119.800 0.155 0.000 2.431 300 Q HA -0.274 4.068 4.340 0.005 0.000 0.344 300 Q C 1.236 177.303 176.000 0.111 0.000 1.384 300 Q CA 0.571 56.430 55.803 0.094 0.000 0.984 300 Q CB -1.865 26.895 28.738 0.036 0.000 1.204 300 Q HN 0.790 nan 8.270 nan 0.000 0.392 301 G N -1.435 107.457 108.800 0.154 0.000 2.225 301 G HA2 -0.315 3.648 3.960 0.005 0.000 0.254 301 G HA3 -0.315 3.648 3.960 0.005 0.000 0.254 301 G C 0.439 175.523 174.900 0.306 0.000 0.988 301 G CA 0.027 45.240 45.100 0.188 0.000 0.625 301 G HN 1.116 nan 8.290 nan 0.000 0.527 302 A N 0.133 123.131 122.820 0.297 0.000 2.577 302 A HA 0.746 5.069 4.320 0.005 0.000 0.280 302 A C 1.034 178.793 177.584 0.293 0.000 1.331 302 A CA 1.176 53.425 52.037 0.352 0.000 0.935 302 A CB -0.187 18.987 19.000 0.291 0.000 1.082 302 A HN 2.018 nan 8.150 nan 0.000 0.525 303 G N -1.186 107.745 108.800 0.218 0.000 2.601 303 G HA2 0.559 4.521 3.960 0.005 0.000 0.291 303 G HA3 0.559 4.521 3.960 0.005 0.000 0.291 303 G C -1.184 173.667 174.900 -0.081 0.000 1.456 303 G CA 0.167 45.291 45.100 0.041 0.000 0.804 303 G HN 1.093 nan 8.290 nan 0.000 0.499 304 V N -2.040 117.793 119.914 -0.134 0.000 2.876 304 V HA 0.856 4.979 4.120 0.005 0.000 0.312 304 V C 0.523 176.528 176.094 -0.149 0.000 1.085 304 V CA -0.762 61.482 62.300 -0.094 0.000 0.945 304 V CB 1.265 33.086 31.823 -0.004 0.000 1.017 304 V HN 1.220 nan 8.190 nan 0.000 0.428 305 S N 1.946 117.584 115.700 -0.104 0.000 2.558 305 S HA 0.498 4.970 4.470 0.005 0.000 0.293 305 S C 0.268 174.822 174.600 -0.077 0.000 1.292 305 S CA 0.394 58.536 58.200 -0.096 0.000 1.063 305 S CB -0.027 63.157 63.200 -0.025 0.000 0.831 305 S HN 1.958 nan 8.310 nan 0.000 0.499 306 A N 3.880 126.613 122.820 -0.145 0.000 2.330 306 A HA 0.591 4.914 4.320 0.005 0.000 0.327 306 A C 0.636 178.215 177.584 -0.009 0.000 1.155 306 A CA -0.798 51.141 52.037 -0.163 0.000 0.803 306 A CB 0.966 19.611 19.000 -0.592 0.000 1.208 306 A HN 0.967 nan 8.150 nan 0.000 0.477 307 K N 0.975 121.434 120.400 0.098 0.000 2.380 307 K HA 0.218 4.541 4.320 0.005 0.000 0.198 307 K C -0.325 176.335 176.600 0.100 0.000 1.070 307 K CA -0.055 56.298 56.287 0.109 0.000 1.040 307 K CB 0.362 32.926 32.500 0.107 0.000 0.903 307 K HN 0.470 nan 8.250 nan 0.000 0.549 308 N N 1.019 119.794 118.700 0.124 0.000 2.229 308 N HA 0.133 4.876 4.740 0.005 0.000 0.298 308 N C 0.085 175.698 175.510 0.171 0.000 1.114 308 N CA -0.597 52.517 53.050 0.106 0.000 0.776 308 N CB 2.112 40.576 38.487 -0.040 0.000 1.501 308 N HN -0.062 nan 8.380 nan 0.000 0.474 309 L N 1.591 122.878 121.223 0.107 0.000 2.079 309 L HA 0.097 4.439 4.340 0.005 0.000 0.210 309 L C 0.715 177.628 176.870 0.072 0.000 1.081 309 L CA 1.587 56.463 54.840 0.060 0.000 0.752 309 L CB -0.255 41.743 42.059 -0.100 0.000 0.896 309 L HN 0.672 nan 8.230 nan 0.000 0.433 310 I N -2.305 118.183 120.570 -0.138 0.000 2.488 310 I HA 0.437 4.610 4.170 0.005 0.000 0.299 310 I C -2.294 173.713 176.117 -0.183 0.000 0.984 310 I CA -2.298 58.717 61.300 -0.475 0.000 1.250 310 I CB 0.886 38.483 38.000 -0.671 0.000 1.389 310 I HN -0.124 nan 8.210 nan 0.000 0.488 311 P HA 0.209 nan 4.420 nan 0.000 0.274 311 P C -2.282 174.635 177.300 -0.638 0.000 1.237 311 P CA -1.483 61.062 63.100 -0.926 0.000 0.793 311 P CB 0.071 31.267 31.700 -0.839 0.000 0.977 312 P HA -0.066 nan 4.420 nan 0.000 0.234 312 P C 1.209 178.195 177.300 -0.523 0.000 1.167 312 P CA 1.224 63.648 63.100 -1.127 0.000 0.763 312 P CB -0.733 30.371 31.700 -0.993 0.000 0.835 313 T N -4.761 109.566 114.554 -0.377 0.000 3.067 313 T HA 0.124 4.477 4.350 0.005 0.000 0.261 313 T C 0.984 175.583 174.700 -0.168 0.000 1.110 313 T CA 0.270 62.233 62.100 -0.229 0.000 1.113 313 T CB -0.466 68.280 68.868 -0.202 0.000 0.917 313 T HN 0.006 nan 8.240 nan 0.000 0.499 314 M N 2.276 121.749 119.600 -0.212 0.000 2.342 314 M HA 0.381 4.864 4.480 0.005 0.000 0.332 314 M C 0.275 176.557 176.300 -0.029 0.000 1.166 314 M CA -1.197 53.996 55.300 -0.178 0.000 1.086 314 M CB 0.941 33.325 32.600 -0.361 0.000 1.541 314 M HN 0.410 nan 8.290 nan 0.000 0.462 315 W N 0.232 121.550 121.300 0.030 0.000 2.126 315 W HA 0.466 5.128 4.660 0.005 0.000 0.346 315 W C 0.407 176.993 176.519 0.111 0.000 1.279 315 W CA -0.105 57.299 57.345 0.099 0.000 1.259 315 W CB -0.273 29.291 29.460 0.173 0.000 1.133 315 W HN 0.935 nan 8.180 nan 0.000 0.592 316 G N 0.877 109.969 108.800 0.487 0.000 2.159 316 G HA2 -0.378 3.585 3.960 0.005 0.000 0.256 316 G HA3 -0.378 3.585 3.960 0.005 0.000 0.256 316 G C -0.376 174.651 174.900 0.213 0.000 0.977 316 G CA 0.385 45.679 45.100 0.324 0.000 0.652 316 G HN 0.826 nan 8.290 nan 0.000 0.531 317 Y N 1.534 121.878 120.300 0.073 0.000 2.465 317 Y HA 0.387 4.940 4.550 0.005 0.000 0.331 317 Y C 0.668 176.608 175.900 0.066 0.000 1.102 317 Y CA 0.088 58.215 58.100 0.044 0.000 1.358 317 Y CB 0.406 38.864 38.460 -0.004 0.000 1.213 317 Y HN 0.229 nan 8.280 nan 0.000 0.525 318 N N 4.888 123.340 118.700 -0.413 0.000 2.500 318 N HA 0.020 4.763 4.740 0.005 0.000 0.236 318 N C -0.191 175.113 175.510 -0.342 0.000 1.022 318 N CA -0.368 52.531 53.050 -0.251 0.000 0.935 318 N CB 0.359 38.748 38.487 -0.164 0.000 1.147 318 N HN 0.780 nan 8.380 nan 0.000 0.512 319 D N 2.166 122.530 120.400 -0.059 0.000 2.349 319 D HA -0.022 4.621 4.640 0.005 0.000 0.224 319 D C 0.372 176.673 176.300 0.003 0.000 1.029 319 D CA 0.567 54.605 54.000 0.063 0.000 0.879 319 D CB 0.372 41.307 40.800 0.226 0.000 0.906 319 D HN 0.515 nan 8.370 nan 0.000 0.528 320 D N -0.698 119.678 120.400 -0.040 0.000 2.323 320 D HA -0.009 4.633 4.640 0.005 0.000 0.209 320 D C 0.290 176.531 176.300 -0.098 0.000 0.973 320 D CA 0.138 54.109 54.000 -0.049 0.000 0.874 320 D CB 0.339 41.114 40.800 -0.042 0.000 0.930 320 D HN 0.045 nan 8.370 nan 0.000 0.521 321 V N 1.570 121.398 119.914 -0.143 0.000 2.673 321 V HA -0.045 4.077 4.120 0.005 0.000 0.303 321 V C 0.535 176.525 176.094 -0.173 0.000 1.046 321 V CA 0.306 62.471 62.300 -0.224 0.000 1.126 321 V CB 0.768 32.450 31.823 -0.235 0.000 0.934 321 V HN 0.029 nan 8.190 nan 0.000 0.487 322 Q N 2.793 122.454 119.800 -0.232 0.000 2.340 322 Q HA 0.292 4.635 4.340 0.005 0.000 0.259 322 Q C -0.516 175.433 176.000 -0.086 0.000 0.964 322 Q CA -0.628 55.102 55.803 -0.121 0.000 0.900 322 Q CB 1.419 30.103 28.738 -0.090 0.000 1.228 322 Q HN 0.712 nan 8.270 nan 0.000 0.449 323 D N 0.938 121.356 120.400 0.030 0.000 2.378 323 D HA -0.034 4.608 4.640 0.005 0.000 0.238 323 D C -0.737 175.641 176.300 0.131 0.000 1.180 323 D CA 0.134 54.219 54.000 0.142 0.000 0.895 323 D CB 0.571 41.455 40.800 0.140 0.000 1.192 323 D HN 0.262 nan 8.370 nan 0.000 0.438 324 Y N 0.547 120.905 120.300 0.097 0.000 2.805 324 Y HA 0.008 4.560 4.550 0.005 0.000 0.337 324 Y C 1.561 177.516 175.900 0.090 0.000 1.252 324 Y CA 0.186 58.261 58.100 -0.042 0.000 1.515 324 Y CB 0.120 38.389 38.460 -0.319 0.000 1.305 324 Y HN 0.213 nan 8.280 nan 0.000 0.600 325 T N 0.107 114.868 114.554 0.346 0.000 2.824 325 T HA 0.188 4.540 4.350 0.005 0.000 0.277 325 T C -0.876 174.089 174.700 0.442 0.000 0.975 325 T CA -0.771 61.535 62.100 0.343 0.000 0.966 325 T CB 0.625 69.670 68.868 0.296 0.000 1.054 325 T HN 0.454 nan 8.240 nan 0.000 0.533 326 Y N 1.463 121.896 120.300 0.223 0.000 2.477 326 Y HA 0.472 5.025 4.550 0.005 0.000 0.349 326 Y C -0.694 175.318 175.900 0.187 0.000 0.977 326 Y CA -1.594 56.625 58.100 0.198 0.000 1.214 326 Y CB -0.060 38.479 38.460 0.133 0.000 1.124 326 Y HN 0.746 nan 8.280 nan 0.000 0.521 327 D N 8.750 129.188 120.400 0.063 0.000 2.411 327 D HA 0.265 4.908 4.640 0.005 0.000 0.239 327 D C -2.419 173.833 176.300 -0.080 0.000 1.307 327 D CA -1.808 52.120 54.000 -0.120 0.000 0.930 327 D CB 1.668 42.420 40.800 -0.080 0.000 1.395 327 D HN 0.253 nan 8.370 nan 0.000 0.536 328 P HA -0.103 nan 4.420 nan 0.000 0.218 328 P C 1.246 178.520 177.300 -0.042 0.000 1.148 328 P CA 1.615 64.698 63.100 -0.027 0.000 0.822 328 P CB 0.416 32.097 31.700 -0.032 0.000 0.784 329 E N 0.730 120.875 120.200 -0.090 0.000 2.106 329 E HA -0.204 4.148 4.350 0.005 0.000 0.192 329 E C 1.960 178.500 176.600 -0.099 0.000 0.984 329 E CA 1.660 58.012 56.400 -0.080 0.000 0.806 329 E CB -1.245 28.404 29.700 -0.085 0.000 0.750 329 E HN 0.296 nan 8.360 nan 0.000 0.458 330 K N -0.294 120.008 120.400 -0.163 0.000 2.097 330 K HA 0.099 4.422 4.320 0.005 0.000 0.205 330 K C 2.435 178.934 176.600 -0.168 0.000 1.050 330 K CA 1.066 57.205 56.287 -0.247 0.000 0.938 330 K CB -0.271 31.907 32.500 -0.537 0.000 0.718 330 K HN 0.318 nan 8.250 nan 0.000 0.442 331 A N 1.508 124.283 122.820 -0.075 0.000 1.877 331 A HA -0.203 4.120 4.320 0.005 0.000 0.216 331 A C 1.864 179.450 177.584 0.003 0.000 1.186 331 A CA 1.811 53.869 52.037 0.034 0.000 0.620 331 A CB -0.407 18.658 19.000 0.108 0.000 0.822 331 A HN 0.317 nan 8.150 nan 0.000 0.443 332 K N -0.255 120.138 120.400 -0.012 0.000 2.063 332 K HA -0.082 4.241 4.320 0.005 0.000 0.208 332 K C 2.296 178.886 176.600 -0.017 0.000 1.048 332 K CA 1.191 57.470 56.287 -0.013 0.000 0.928 332 K CB -0.365 32.125 32.500 -0.015 0.000 0.713 332 K HN 0.443 nan 8.250 nan 0.000 0.442 333 A N 1.459 124.259 122.820 -0.032 0.000 1.902 333 A HA -0.135 4.187 4.320 0.005 0.000 0.217 333 A C 2.141 179.714 177.584 -0.018 0.000 1.181 333 A CA 1.254 53.273 52.037 -0.030 0.000 0.623 333 A CB -0.624 18.347 19.000 -0.048 0.000 0.818 333 A HN 0.160 nan 8.150 nan 0.000 0.443 334 L N -0.696 120.518 121.223 -0.014 0.000 2.046 334 L HA -0.172 4.171 4.340 0.005 0.000 0.208 334 L C 2.585 179.460 176.870 0.008 0.000 1.077 334 L CA 1.021 55.865 54.840 0.007 0.000 0.747 334 L CB -0.478 41.604 42.059 0.039 0.000 0.896 334 L HN 0.388 nan 8.230 nan 0.000 0.432 335 L N -0.167 121.062 121.223 0.010 0.000 2.046 335 L HA -0.263 4.079 4.340 0.005 0.000 0.208 335 L C 2.694 179.576 176.870 0.019 0.000 1.077 335 L CA 1.445 56.299 54.840 0.023 0.000 0.747 335 L CB -0.480 41.594 42.059 0.025 0.000 0.896 335 L HN 0.275 nan 8.230 nan 0.000 0.432 336 K N 0.632 121.038 120.400 0.009 0.000 2.032 336 K HA -0.278 4.044 4.320 0.005 0.000 0.209 336 K C 2.060 178.662 176.600 0.002 0.000 1.048 336 K CA 1.954 58.245 56.287 0.005 0.000 0.927 336 K CB -0.101 32.398 32.500 -0.001 0.000 0.712 336 K HN 0.253 nan 8.250 nan 0.000 0.441 337 E N -0.281 119.919 120.200 0.000 0.000 2.160 337 E HA -0.186 4.167 4.350 0.005 0.000 0.195 337 E C 1.450 178.048 176.600 -0.004 0.000 0.991 337 E CA 1.085 57.484 56.400 -0.001 0.000 0.810 337 E CB -0.138 29.563 29.700 0.001 0.000 0.742 337 E HN 0.457 nan 8.360 nan 0.000 0.466 338 A N 0.129 122.946 122.820 -0.006 0.000 2.206 338 A HA 0.190 4.513 4.320 0.005 0.000 0.211 338 A C 1.691 179.264 177.584 -0.018 0.000 1.158 338 A CA 0.913 52.940 52.037 -0.017 0.000 0.761 338 A CB -0.517 18.467 19.000 -0.026 0.000 0.801 338 A HN 0.505 nan 8.150 nan 0.000 0.473 339 G N -1.387 107.410 108.800 -0.006 0.000 2.160 339 G HA2 -0.195 3.767 3.960 0.005 0.000 0.244 339 G HA3 -0.195 3.767 3.960 0.005 0.000 0.244 339 G C 0.149 175.054 174.900 0.009 0.000 1.022 339 G CA 0.379 45.478 45.100 -0.002 0.000 0.741 339 G HN 0.637 nan 8.290 nan 0.000 0.508 340 L N -0.182 121.057 121.223 0.027 0.000 3.193 340 L HA 0.285 4.628 4.340 0.005 0.000 0.305 340 L C 1.680 178.591 176.870 0.069 0.000 1.299 340 L CA -0.251 54.632 54.840 0.071 0.000 0.904 340 L CB 0.151 42.290 42.059 0.133 0.000 1.331 340 L HN 0.313 nan 8.230 nan 0.000 0.588 341 E N 0.018 120.240 120.200 0.037 0.000 2.147 341 E HA -0.231 4.122 4.350 0.005 0.000 0.199 341 E C 0.986 177.599 176.600 0.022 0.000 1.005 341 E CA 1.113 57.526 56.400 0.023 0.000 0.810 341 E CB 0.013 29.722 29.700 0.014 0.000 0.736 341 E HN 0.230 nan 8.360 nan 0.000 0.460 342 K N 0.445 120.864 120.400 0.033 0.000 2.458 342 K HA 0.165 4.488 4.320 0.005 0.000 0.194 342 K C 0.714 177.329 176.600 0.024 0.000 1.024 342 K CA 0.650 56.953 56.287 0.027 0.000 1.108 342 K CB 0.041 32.561 32.500 0.033 0.000 0.846 342 K HN 0.261 nan 8.250 nan 0.000 0.518 343 G N 1.431 110.253 108.800 0.036 0.000 2.698 343 G HA2 -0.207 3.756 3.960 0.005 0.000 0.233 343 G HA3 -0.207 3.756 3.960 0.005 0.000 0.233 343 G C -0.244 174.725 174.900 0.115 0.000 1.352 343 G CA -0.089 44.977 45.100 -0.057 0.000 0.879 343 G HN 0.307 nan 8.290 nan 0.000 0.567 344 F N -3.688 116.247 119.950 -0.024 0.000 3.122 344 F HA 0.793 5.323 4.527 0.005 0.000 0.325 344 F C -0.289 175.513 175.800 0.004 0.000 1.162 344 F CA -0.629 57.362 58.000 -0.015 0.000 0.876 344 F CB 0.559 39.539 39.000 -0.033 0.000 1.429 344 F HN 0.887 nan 8.300 nan 0.000 0.484 345 S N 0.894 116.761 115.700 0.279 0.000 2.578 345 S HA 0.864 5.337 4.470 0.005 0.000 0.301 345 S C -1.421 173.372 174.600 0.320 0.000 1.091 345 S CA -0.498 57.810 58.200 0.179 0.000 1.032 345 S CB 1.795 65.075 63.200 0.135 0.000 1.064 345 S HN 0.706 nan 8.310 nan 0.000 0.508 346 I N 1.758 122.480 120.570 0.252 0.000 2.984 346 I HA 0.368 4.540 4.170 0.005 0.000 0.303 346 I C -1.931 174.364 176.117 0.296 0.000 1.381 346 I CA -0.567 60.912 61.300 0.299 0.000 0.988 346 I CB 2.318 40.539 38.000 0.368 0.000 1.307 346 I HN 0.761 nan 8.210 nan 0.000 0.460 347 D N 4.953 125.546 120.400 0.320 0.000 2.268 347 D HA 0.557 5.200 4.640 0.005 0.000 0.249 347 D C -1.081 175.488 176.300 0.447 0.000 1.008 347 D CA -0.399 53.818 54.000 0.362 0.000 0.939 347 D CB 1.833 42.879 40.800 0.411 0.000 1.170 347 D HN 0.386 nan 8.370 nan 0.000 0.468 348 L N 1.337 122.824 121.223 0.439 0.000 2.485 348 L HA 0.400 4.743 4.340 0.005 0.000 0.260 348 L C -2.024 175.112 176.870 0.443 0.000 0.998 348 L CA -0.722 54.359 54.840 0.403 0.000 0.883 348 L CB 0.726 42.932 42.059 0.246 0.000 1.196 348 L HN 0.390 nan 8.230 nan 0.000 0.443 349 W N 4.232 125.625 121.300 0.155 0.000 2.304 349 W HA 0.647 5.310 4.660 0.005 0.000 0.313 349 W C 0.440 177.096 176.519 0.228 0.000 1.323 349 W CA -0.541 56.925 57.345 0.200 0.000 1.223 349 W CB 0.808 30.343 29.460 0.126 0.000 1.237 349 W HN 0.720 nan 8.180 nan 0.000 0.535 350 A N 5.520 128.573 122.820 0.388 0.000 2.292 350 A HA 0.654 4.977 4.320 0.005 0.000 0.319 350 A C -0.088 177.532 177.584 0.060 0.000 1.206 350 A CA -0.878 51.270 52.037 0.186 0.000 0.835 350 A CB 0.402 19.429 19.000 0.045 0.000 1.164 350 A HN 0.654 nan 8.150 nan 0.000 0.505 351 M N 4.013 123.573 119.600 -0.067 0.000 2.260 351 M HA 0.089 4.572 4.480 0.005 0.000 0.348 351 M C -1.146 174.909 176.300 -0.408 0.000 1.342 351 M CA -0.849 54.223 55.300 -0.379 0.000 1.040 351 M CB 0.772 33.244 32.600 -0.213 0.000 1.810 351 M HN 0.547 nan 8.290 nan 0.000 0.453 352 P HA 0.048 nan 4.420 nan 0.000 0.251 352 P C -0.178 176.892 177.300 -0.385 0.000 1.223 352 P CA 0.503 63.402 63.100 -0.335 0.000 0.796 352 P CB -0.066 31.512 31.700 -0.204 0.000 1.068 353 V N -3.452 116.110 119.914 -0.586 0.000 2.960 353 V HA 0.541 4.664 4.120 0.005 0.000 0.315 353 V C -0.498 175.285 176.094 -0.518 0.000 1.087 353 V CA -1.318 60.607 62.300 -0.625 0.000 0.982 353 V CB 1.865 33.091 31.823 -0.996 0.000 1.039 353 V HN -0.150 nan 8.190 nan 0.000 0.437 354 Q N 2.000 121.545 119.800 -0.426 0.000 2.257 354 Q HA 0.556 4.898 4.340 0.005 0.000 0.255 354 Q C -0.952 174.803 176.000 -0.409 0.000 0.920 354 Q CA -0.733 54.850 55.803 -0.366 0.000 0.927 354 Q CB 1.082 29.651 28.738 -0.281 0.000 1.229 354 Q HN 0.778 nan 8.270 nan 0.000 0.433 355 R N 3.363 123.582 120.500 -0.469 0.000 2.837 355 R HA 0.306 4.649 4.340 0.005 0.000 0.271 355 R C -2.164 173.836 176.300 -0.499 0.000 0.993 355 R CA -2.060 53.675 56.100 -0.609 0.000 0.931 355 R CB 0.950 30.564 30.300 -1.142 0.000 1.206 355 R HN 0.483 nan 8.270 nan 0.000 0.474 356 P HA -0.145 nan 4.420 nan 0.000 0.216 356 P C 0.837 178.138 177.300 0.002 0.000 1.150 356 P CA 1.470 64.498 63.100 -0.121 0.000 0.837 356 P CB -0.045 31.647 31.700 -0.014 0.000 0.786 357 Y N -1.844 118.530 120.300 0.123 0.000 2.529 357 Y HA 0.242 4.795 4.550 0.005 0.000 0.290 357 Y C 0.127 176.174 175.900 0.244 0.000 1.177 357 Y CA -0.484 57.742 58.100 0.211 0.000 1.305 357 Y CB -1.161 37.402 38.460 0.172 0.000 1.047 357 Y HN -0.097 nan 8.280 nan 0.000 0.522 358 N N 0.502 119.182 118.700 -0.033 0.000 3.151 358 N HA 0.153 4.896 4.740 0.005 0.000 0.219 358 N C -2.885 172.426 175.510 -0.332 0.000 1.434 358 N CA -0.947 52.028 53.050 -0.126 0.000 0.767 358 N CB 1.096 39.611 38.487 0.047 0.000 1.564 358 N HN -0.214 nan 8.380 nan 0.000 0.612 359 P HA 0.079 nan 4.420 nan 0.000 0.240 359 P C -0.662 176.453 177.300 -0.308 0.000 1.190 359 P CA 0.804 63.689 63.100 -0.358 0.000 0.781 359 P CB 0.115 31.611 31.700 -0.339 0.000 0.931 360 N N -0.664 117.844 118.700 -0.321 0.000 2.751 360 N HA 0.352 5.095 4.740 0.005 0.000 0.234 360 N C 0.631 176.024 175.510 -0.196 0.000 1.403 360 N CA -0.066 52.844 53.050 -0.235 0.000 0.747 360 N CB 0.477 38.839 38.487 -0.209 0.000 1.326 360 N HN -0.245 nan 8.380 nan 0.000 0.532 361 A N 1.182 123.895 122.820 -0.178 0.000 2.015 361 A HA -0.104 4.219 4.320 0.005 0.000 0.219 361 A C 2.186 179.708 177.584 -0.104 0.000 1.163 361 A CA 0.936 52.897 52.037 -0.127 0.000 0.646 361 A CB -0.145 18.783 19.000 -0.121 0.000 0.806 361 A HN 0.484 nan 8.150 nan 0.000 0.448 362 R N 0.411 120.843 120.500 -0.114 0.000 2.066 362 R HA -0.059 4.284 4.340 0.005 0.000 0.232 362 R C 2.228 178.475 176.300 -0.088 0.000 1.131 362 R CA 1.883 57.927 56.100 -0.094 0.000 0.955 362 R CB -0.798 29.444 30.300 -0.096 0.000 0.851 362 R HN 0.579 nan 8.270 nan 0.000 0.432 363 R N -0.360 120.082 120.500 -0.097 0.000 2.083 363 R HA -0.137 4.206 4.340 0.005 0.000 0.237 363 R C 2.344 178.593 176.300 -0.086 0.000 1.137 363 R CA 2.032 58.079 56.100 -0.087 0.000 0.951 363 R CB -0.371 29.874 30.300 -0.091 0.000 0.851 363 R HN 0.303 nan 8.270 nan 0.000 0.434 364 M N 0.120 119.665 119.600 -0.092 0.000 2.073 364 M HA -0.214 4.268 4.480 0.005 0.000 0.258 364 M C 2.209 178.446 176.300 -0.105 0.000 1.070 364 M CA 2.236 57.487 55.300 -0.082 0.000 1.103 364 M CB -0.234 32.329 32.600 -0.063 0.000 1.321 364 M HN 0.353 nan 8.290 nan 0.000 0.405 365 A N 0.118 122.880 122.820 -0.098 0.000 1.908 365 A HA -0.237 4.086 4.320 0.005 0.000 0.218 365 A C 1.789 179.298 177.584 -0.124 0.000 1.181 365 A CA 2.158 54.129 52.037 -0.111 0.000 0.627 365 A CB -0.916 18.049 19.000 -0.058 0.000 0.818 365 A HN 0.715 nan 8.150 nan 0.000 0.445 366 E N -0.823 119.320 120.200 -0.095 0.000 2.153 366 E HA -0.157 4.196 4.350 0.005 0.000 0.194 366 E C 2.071 178.613 176.600 -0.096 0.000 0.988 366 E CA 1.316 57.667 56.400 -0.082 0.000 0.811 366 E CB -0.248 29.414 29.700 -0.064 0.000 0.746 366 E HN 0.689 nan 8.360 nan 0.000 0.466 367 M N 0.131 119.665 119.600 -0.110 0.000 2.156 367 M HA -0.101 4.382 4.480 0.005 0.000 0.264 367 M C 2.291 178.487 176.300 -0.173 0.000 1.067 367 M CA 1.274 56.505 55.300 -0.116 0.000 1.131 367 M CB -0.139 32.402 32.600 -0.099 0.000 1.368 367 M HN 0.101 nan 8.290 nan 0.000 0.416 368 I N -0.061 120.353 120.570 -0.261 0.000 2.252 368 I HA -0.298 3.875 4.170 0.005 0.000 0.245 368 I C 2.678 178.477 176.117 -0.529 0.000 1.102 368 I CA 1.296 62.300 61.300 -0.494 0.000 1.385 368 I CB -0.471 37.146 38.000 -0.639 0.000 1.064 368 I HN 0.427 nan 8.210 nan 0.000 0.414 369 Q N 1.308 120.919 119.800 -0.315 0.000 2.096 369 Q HA -0.257 4.085 4.340 0.005 0.000 0.204 369 Q C 2.313 178.286 176.000 -0.044 0.000 0.982 369 Q CA 2.132 57.854 55.803 -0.136 0.000 0.850 369 Q CB -0.114 28.585 28.738 -0.065 0.000 0.901 369 Q HN 0.539 nan 8.270 nan 0.000 0.422 370 A N 1.058 123.845 122.820 -0.056 0.000 1.902 370 A HA -0.225 4.098 4.320 0.005 0.000 0.217 370 A C 1.698 179.301 177.584 0.032 0.000 1.181 370 A CA 1.784 53.817 52.037 -0.007 0.000 0.623 370 A CB -0.661 18.328 19.000 -0.018 0.000 0.818 370 A HN 0.504 nan 8.150 nan 0.000 0.443 371 D N -0.930 119.472 120.400 0.003 0.000 2.092 371 D HA -0.176 4.467 4.640 0.005 0.000 0.193 371 D C 1.723 178.175 176.300 0.253 0.000 0.994 371 D CA 1.168 55.229 54.000 0.101 0.000 0.828 371 D CB -0.430 40.399 40.800 0.048 0.000 0.963 371 D HN 0.664 nan 8.370 nan 0.000 0.450 372 W N 1.503 122.823 121.300 0.033 0.000 2.363 372 W HA 0.069 4.732 4.660 0.005 0.000 0.296 372 W C 2.564 179.066 176.519 -0.028 0.000 1.212 372 W CA 0.488 57.834 57.345 0.001 0.000 1.260 372 W CB -1.258 28.196 29.460 -0.011 0.000 1.131 372 W HN -0.029 nan 8.180 nan 0.000 0.530 373 A N 0.656 123.596 122.820 0.200 0.000 1.978 373 A HA -0.208 4.115 4.320 0.005 0.000 0.220 373 A C 2.024 179.650 177.584 0.071 0.000 1.170 373 A CA 1.682 53.778 52.037 0.098 0.000 0.636 373 A CB -0.535 18.508 19.000 0.072 0.000 0.810 373 A HN 0.122 nan 8.150 nan 0.000 0.448 374 K N -0.038 120.421 120.400 0.097 0.000 2.362 374 K HA -0.037 4.286 4.320 0.005 0.000 0.200 374 K C 1.317 177.955 176.600 0.063 0.000 1.046 374 K CA 1.447 57.783 56.287 0.081 0.000 0.952 374 K CB -0.484 32.082 32.500 0.109 0.000 0.753 374 K HN 0.636 nan 8.250 nan 0.000 0.466 375 V N -3.424 116.526 119.914 0.060 0.000 3.214 375 V HA 0.466 4.589 4.120 0.005 0.000 0.330 375 V C 0.838 176.907 176.094 -0.041 0.000 1.403 375 V CA 0.097 62.406 62.300 0.016 0.000 1.143 375 V CB -0.145 31.691 31.823 0.022 0.000 1.098 375 V HN 0.290 nan 8.190 nan 0.000 0.463 376 G N 0.133 108.910 108.800 -0.038 0.000 2.132 376 G HA2 -0.177 3.786 3.960 0.005 0.000 0.228 376 G HA3 -0.177 3.786 3.960 0.005 0.000 0.228 376 G C -0.105 174.686 174.900 -0.182 0.000 1.000 376 G CA 0.027 45.079 45.100 -0.079 0.000 0.693 376 G HN 0.906 nan 8.290 nan 0.000 0.515 377 V N 1.769 121.568 119.914 -0.192 0.000 2.378 377 V HA 0.446 4.568 4.120 0.005 0.000 0.288 377 V C -0.070 175.976 176.094 -0.081 0.000 1.016 377 V CA -0.835 61.250 62.300 -0.358 0.000 0.840 377 V CB 1.724 33.182 31.823 -0.609 0.000 0.994 377 V HN 0.333 nan 8.190 nan 0.000 0.431 378 Q N 3.925 123.676 119.800 -0.081 0.000 2.421 378 Q HA 0.555 4.897 4.340 0.005 0.000 0.242 378 Q C 0.076 176.135 176.000 0.099 0.000 1.024 378 Q CA -0.090 55.731 55.803 0.031 0.000 0.891 378 Q CB 1.880 30.631 28.738 0.022 0.000 1.222 378 Q HN 0.805 nan 8.270 nan 0.000 0.483 379 A N 3.221 126.143 122.820 0.169 0.000 2.309 379 A HA 0.360 4.683 4.320 0.005 0.000 0.298 379 A C -0.037 177.637 177.584 0.150 0.000 1.165 379 A CA -0.506 51.669 52.037 0.231 0.000 0.821 379 A CB 0.665 19.846 19.000 0.301 0.000 1.102 379 A HN 0.533 nan 8.150 nan 0.000 0.500 380 K N 4.023 124.519 120.400 0.160 0.000 2.281 380 K HA 0.431 4.754 4.320 0.005 0.000 0.272 380 K C -0.991 175.673 176.600 0.106 0.000 1.048 380 K CA -0.297 56.056 56.287 0.109 0.000 0.898 380 K CB 0.306 32.868 32.500 0.103 0.000 1.128 380 K HN 0.707 nan 8.250 nan 0.000 0.460 381 I N 4.812 125.415 120.570 0.056 0.000 2.496 381 I HA 0.051 4.224 4.170 0.005 0.000 0.285 381 I C 0.249 176.350 176.117 -0.027 0.000 1.080 381 I CA -0.374 60.949 61.300 0.038 0.000 1.404 381 I CB 1.169 39.170 38.000 0.003 0.000 1.403 381 I HN 0.335 nan 8.210 nan 0.000 0.539 382 V N 4.793 124.673 119.914 -0.057 0.000 2.914 382 V HA 0.811 4.934 4.120 0.005 0.000 0.314 382 V C -0.646 175.281 176.094 -0.277 0.000 1.084 382 V CA 0.032 62.162 62.300 -0.283 0.000 0.963 382 V CB 2.359 33.872 31.823 -0.516 0.000 1.025 382 V HN 0.831 nan 8.190 nan 0.000 0.432 383 T N 3.319 117.609 114.554 -0.440 0.000 2.802 383 T HA 0.784 5.136 4.350 0.005 0.000 0.311 383 T C -2.081 172.342 174.700 -0.462 0.000 1.405 383 T CA -0.237 61.729 62.100 -0.223 0.000 1.016 383 T CB 1.514 70.321 68.868 -0.102 0.000 1.352 383 T HN 0.822 nan 8.240 nan 0.000 0.498 384 Y N 0.357 120.694 120.300 0.061 0.000 2.625 384 Y HA 0.520 5.073 4.550 0.005 0.000 0.338 384 Y C -0.204 175.764 175.900 0.114 0.000 1.123 384 Y CA -1.344 56.792 58.100 0.059 0.000 1.046 384 Y CB 0.990 39.487 38.460 0.061 0.000 1.299 384 Y HN 0.529 nan 8.280 nan 0.000 0.464 385 E N 0.825 121.186 120.200 0.269 0.000 2.442 385 E HA -0.138 4.215 4.350 0.005 0.000 0.262 385 E C 0.600 177.393 176.600 0.322 0.000 1.004 385 E CA 0.051 56.578 56.400 0.211 0.000 0.928 385 E CB 0.413 30.205 29.700 0.153 0.000 0.937 385 E HN 0.783 nan 8.360 nan 0.000 0.446 386 W N 3.196 124.522 121.300 0.042 0.000 2.302 386 W HA -0.285 4.378 4.660 0.004 0.000 0.320 386 W C 1.807 178.398 176.519 0.120 0.000 1.241 386 W CA 1.619 58.996 57.345 0.052 0.000 1.264 386 W CB -0.205 29.253 29.460 -0.003 0.000 1.154 386 W HN 0.729 nan 8.180 nan 0.000 0.483 387 G N -0.195 108.681 108.800 0.126 0.000 2.440 387 G HA2 -0.363 3.600 3.960 0.005 0.000 0.218 387 G HA3 -0.363 3.600 3.960 0.005 0.000 0.218 387 G C 1.329 176.215 174.900 -0.023 0.000 1.154 387 G CA 1.322 46.394 45.100 -0.046 0.000 0.767 387 G HN 0.468 nan 8.290 nan 0.000 0.552 388 E N -0.935 119.302 120.200 0.062 0.000 2.107 388 E HA -0.124 4.229 4.350 0.005 0.000 0.191 388 E C 2.023 178.626 176.600 0.006 0.000 0.982 388 E CA 0.379 56.786 56.400 0.013 0.000 0.809 388 E CB -0.250 29.473 29.700 0.038 0.000 0.756 388 E HN 0.522 nan 8.360 nan 0.000 0.459 389 Y N 1.305 121.627 120.300 0.037 0.000 2.081 389 Y HA -0.276 4.277 4.550 0.005 0.000 0.280 389 Y C 2.004 177.938 175.900 0.057 0.000 1.163 389 Y CA 1.969 60.168 58.100 0.164 0.000 1.135 389 Y CB -0.244 38.413 38.460 0.330 0.000 0.970 389 Y HN 0.028 nan 8.280 nan 0.000 0.498 390 L N 0.216 121.451 121.223 0.019 0.000 2.017 390 L HA -0.254 4.088 4.340 0.005 0.000 0.208 390 L C 2.610 179.428 176.870 -0.086 0.000 1.073 390 L CA 2.048 56.784 54.840 -0.174 0.000 0.745 390 L CB -0.612 41.192 42.059 -0.424 0.000 0.894 390 L HN 0.179 nan 8.230 nan 0.000 0.432 391 K N 0.215 120.572 120.400 -0.072 0.000 2.026 391 K HA -0.178 4.145 4.320 0.005 0.000 0.208 391 K C 2.312 178.900 176.600 -0.021 0.000 1.048 391 K CA 1.365 57.625 56.287 -0.044 0.000 0.929 391 K CB 0.024 32.495 32.500 -0.048 0.000 0.713 391 K HN 0.158 nan 8.250 nan 0.000 0.439 392 R N -0.210 120.276 120.500 -0.023 0.000 2.073 392 R HA -0.022 4.320 4.340 0.005 0.000 0.229 392 R C 2.403 178.742 176.300 0.064 0.000 1.120 392 R CA 1.065 57.187 56.100 0.037 0.000 0.967 392 R CB -0.288 30.033 30.300 0.034 0.000 0.862 392 R HN 0.245 nan 8.270 nan 0.000 0.436 393 A N 1.297 124.101 122.820 -0.028 0.000 1.933 393 A HA -0.191 4.132 4.320 0.005 0.000 0.218 393 A C 1.931 179.620 177.584 0.175 0.000 1.175 393 A CA 1.416 53.351 52.037 -0.171 0.000 0.628 393 A CB -0.205 18.421 19.000 -0.624 0.000 0.814 393 A HN 0.081 nan 8.150 nan 0.000 0.444 394 K N -0.182 120.317 120.400 0.165 0.000 2.283 394 K HA -0.084 4.238 4.320 0.005 0.000 0.202 394 K C 0.441 177.071 176.600 0.051 0.000 1.048 394 K CA 1.219 57.589 56.287 0.137 0.000 0.948 394 K CB -0.018 32.520 32.500 0.062 0.000 0.742 394 K HN 0.352 nan 8.250 nan 0.000 0.458 395 D N -0.937 119.488 120.400 0.043 0.000 2.328 395 D HA 0.132 4.775 4.640 0.005 0.000 0.221 395 D C 0.375 176.670 176.300 -0.007 0.000 1.072 395 D CA 0.517 54.523 54.000 0.011 0.000 0.850 395 D CB 0.519 41.322 40.800 0.006 0.000 0.922 395 D HN 0.253 nan 8.370 nan 0.000 0.516 396 G N 1.464 110.273 108.800 0.015 0.000 2.221 396 G HA2 -0.353 3.610 3.960 0.005 0.000 0.265 396 G HA3 -0.353 3.610 3.960 0.005 0.000 0.265 396 G C 0.875 175.588 174.900 -0.313 0.000 1.041 396 G CA 0.287 45.279 45.100 -0.179 0.000 0.807 396 G HN 0.386 nan 8.290 nan 0.000 0.502 397 E N -0.754 119.362 120.200 -0.140 0.000 2.274 397 E HA -0.019 4.334 4.350 0.005 0.000 0.194 397 E C 1.272 177.822 176.600 -0.083 0.000 0.996 397 E CA 0.833 57.217 56.400 -0.027 0.000 0.840 397 E CB -0.056 29.757 29.700 0.188 0.000 0.772 397 E HN 1.013 nan 8.360 nan 0.000 0.491 398 H N -1.216 117.578 119.070 -0.460 0.000 2.603 398 H HA 0.182 4.740 4.556 0.005 0.000 0.370 398 H C 1.031 176.220 175.328 -0.231 0.000 1.225 398 H CA -0.421 55.227 56.048 -0.667 0.000 1.410 398 H CB 0.729 29.504 29.762 -1.646 0.000 1.495 398 H HN -0.194 nan 8.280 nan 0.000 0.602 399 Q N 0.127 119.907 119.800 -0.033 0.000 2.274 399 Q HA 0.082 4.425 4.340 0.005 0.000 0.198 399 Q C 0.057 176.154 176.000 0.163 0.000 0.955 399 Q CA 1.192 57.025 55.803 0.051 0.000 0.859 399 Q CB 0.629 29.457 28.738 0.150 0.000 0.956 399 Q HN 0.856 nan 8.270 nan 0.000 0.516 400 T N -2.018 112.670 114.554 0.223 0.000 2.893 400 T HA 0.656 5.009 4.350 0.005 0.000 0.293 400 T C -1.105 173.641 174.700 0.078 0.000 1.027 400 T CA -0.789 61.463 62.100 0.254 0.000 0.988 400 T CB 2.080 71.203 68.868 0.424 0.000 1.043 400 T HN -0.005 nan 8.240 nan 0.000 0.461 401 V N 4.347 124.231 119.914 -0.049 0.000 2.851 401 V HA 0.566 4.689 4.120 0.005 0.000 0.307 401 V C -1.044 175.006 176.094 -0.074 0.000 1.129 401 V CA -1.159 61.044 62.300 -0.161 0.000 0.932 401 V CB 2.142 33.516 31.823 -0.747 0.000 1.024 401 V HN 1.106 nan 8.190 nan 0.000 0.426 402 M N 7.681 127.329 119.600 0.081 0.000 2.162 402 M HA 0.492 4.975 4.480 0.005 0.000 0.356 402 M C -0.258 176.043 176.300 0.002 0.000 1.303 402 M CA 0.505 55.830 55.300 0.041 0.000 1.116 402 M CB 1.051 33.707 32.600 0.093 0.000 1.632 402 M HN 0.555 nan 8.290 nan 0.000 0.469 403 M N 0.978 120.434 119.600 -0.240 0.000 3.163 403 M HA 0.843 5.326 4.480 0.005 0.000 0.287 403 M C -0.051 175.909 176.300 -0.568 0.000 1.323 403 M CA -0.618 54.494 55.300 -0.313 0.000 0.760 403 M CB 1.969 34.292 32.600 -0.462 0.000 1.770 403 M HN 0.768 nan 8.290 nan 0.000 0.431 404 G N -0.751 107.705 108.800 -0.574 0.000 2.489 404 G HA2 0.551 4.514 3.960 0.005 0.000 0.305 404 G HA3 0.551 4.514 3.960 0.005 0.000 0.305 404 G C -2.736 171.952 174.900 -0.353 0.000 1.311 404 G CA -0.561 44.024 45.100 -0.858 0.000 0.813 404 G HN 0.660 nan 8.290 nan 0.000 0.480 405 W N 0.322 121.210 121.300 -0.685 0.000 3.363 405 W HA 0.565 5.228 4.660 0.005 0.000 0.306 405 W C -1.488 174.867 176.519 -0.274 0.000 1.253 405 W CA -0.521 56.610 57.345 -0.357 0.000 1.195 405 W CB 2.156 31.424 29.460 -0.319 0.000 1.366 405 W HN 0.635 nan 8.180 nan 0.000 0.551 406 T N 2.727 116.803 114.554 -0.797 0.000 2.792 406 T HA 0.399 4.751 4.350 0.005 0.000 0.280 406 T C 0.364 174.532 174.700 -0.886 0.000 0.990 406 T CA -0.339 61.451 62.100 -0.516 0.000 0.960 406 T CB 1.521 70.265 68.868 -0.205 0.000 0.939 406 T HN 0.540 nan 8.240 nan 0.000 0.439 407 G N 1.515 110.092 108.800 -0.372 0.000 2.432 407 G HA2 0.181 4.144 3.960 0.005 0.000 0.239 407 G HA3 0.181 4.144 3.960 0.005 0.000 0.239 407 G C 0.265 175.151 174.900 -0.023 0.000 1.291 407 G CA -0.370 44.684 45.100 -0.075 0.000 0.863 407 G HN 0.716 nan 8.290 nan 0.000 0.560 408 D N 1.086 121.544 120.400 0.097 0.000 2.414 408 D HA -0.078 4.565 4.640 0.005 0.000 0.237 408 D C 1.581 177.957 176.300 0.126 0.000 0.975 408 D CA 0.986 55.082 54.000 0.160 0.000 0.917 408 D CB 0.266 41.227 40.800 0.269 0.000 1.061 408 D HN 0.553 nan 8.370 nan 0.000 0.480 409 N N -0.740 118.060 118.700 0.166 0.000 2.184 409 N HA 0.151 4.894 4.740 0.005 0.000 0.206 409 N C 1.311 176.891 175.510 0.116 0.000 1.151 409 N CA 0.640 53.800 53.050 0.183 0.000 0.878 409 N CB 0.775 39.397 38.487 0.225 0.000 1.014 409 N HN 0.147 nan 8.380 nan 0.000 0.512 410 G N -0.246 108.583 108.800 0.047 0.000 2.162 410 G HA2 -0.285 3.677 3.960 0.005 0.000 0.260 410 G HA3 -0.285 3.677 3.960 0.005 0.000 0.260 410 G C -0.664 174.229 174.900 -0.013 0.000 0.976 410 G CA 0.403 45.467 45.100 -0.059 0.000 0.655 410 G HN 0.577 nan 8.290 nan 0.000 0.533 411 D N 0.364 120.804 120.400 0.067 0.000 2.232 411 D HA 0.403 5.046 4.640 0.005 0.000 0.242 411 D C -0.750 175.438 176.300 -0.187 0.000 1.093 411 D CA -1.832 52.159 54.000 -0.014 0.000 0.845 411 D CB 1.652 42.562 40.800 0.183 0.000 1.124 411 D HN 0.006 nan 8.370 nan 0.000 0.467 412 P HA -0.171 nan 4.420 nan 0.000 0.217 412 P C 0.837 177.949 177.300 -0.312 0.000 1.151 412 P CA 1.071 63.766 63.100 -0.674 0.000 0.849 412 P CB 0.281 31.160 31.700 -1.368 0.000 0.787 413 D N -0.830 119.458 120.400 -0.187 0.000 2.158 413 D HA -0.222 4.421 4.640 0.005 0.000 0.197 413 D C 1.697 178.098 176.300 0.169 0.000 0.995 413 D CA 1.282 55.370 54.000 0.147 0.000 0.846 413 D CB -0.712 40.231 40.800 0.238 0.000 0.941 413 D HN 0.006 nan 8.370 nan 0.000 0.456 414 N N -1.883 116.927 118.700 0.184 0.000 2.512 414 N HA -0.055 4.688 4.740 0.005 0.000 0.183 414 N C 0.707 176.332 175.510 0.191 0.000 1.073 414 N CA 0.786 53.984 53.050 0.246 0.000 0.911 414 N CB -0.010 38.678 38.487 0.334 0.000 0.964 414 N HN 0.170 nan 8.380 nan 0.000 0.447 415 F N -1.493 118.413 119.950 -0.073 0.000 2.479 415 F HA 0.282 4.812 4.527 0.004 0.000 0.280 415 F C 1.358 177.041 175.800 -0.194 0.000 0.982 415 F CA 0.079 57.944 58.000 -0.226 0.000 1.276 415 F CB -0.652 38.159 39.000 -0.315 0.000 1.137 415 F HN -0.097 nan 8.300 nan 0.000 0.660 416 F N 0.717 120.845 119.950 0.296 0.000 2.102 416 F HA -0.107 4.422 4.527 0.005 0.000 0.298 416 F C 2.507 178.537 175.800 0.383 0.000 1.105 416 F CA 1.442 59.684 58.000 0.404 0.000 1.239 416 F CB -1.311 37.898 39.000 0.348 0.000 0.991 416 F HN -0.031 nan 8.300 nan 0.000 0.474 417 A N -0.255 122.793 122.820 0.380 0.000 1.898 417 A HA -0.113 4.209 4.320 0.005 0.000 0.214 417 A C 2.256 179.883 177.584 0.072 0.000 1.183 417 A CA 1.886 54.066 52.037 0.238 0.000 0.622 417 A CB -1.412 17.695 19.000 0.179 0.000 0.824 417 A HN 0.413 nan 8.150 nan 0.000 0.444 418 T N -2.344 112.170 114.554 -0.067 0.000 2.867 418 T HA -0.085 4.268 4.350 0.005 0.000 0.268 418 T C 1.359 175.822 174.700 -0.396 0.000 1.057 418 T CA 1.569 63.504 62.100 -0.274 0.000 1.136 418 T CB -0.134 68.427 68.868 -0.513 0.000 0.874 418 T HN 0.415 nan 8.240 nan 0.000 0.466 419 E N -0.209 119.766 120.200 -0.375 0.000 2.340 419 E HA 0.248 4.600 4.350 0.005 0.000 0.198 419 E C 0.620 176.780 176.600 -0.734 0.000 0.961 419 E CA 0.350 56.422 56.400 -0.547 0.000 0.905 419 E CB 0.162 29.573 29.700 -0.481 0.000 0.884 419 E HN 0.629 nan 8.360 nan 0.000 0.491 420 F N 0.782 120.782 119.950 0.084 0.000 2.781 420 F HA 0.137 4.667 4.527 0.005 0.000 0.322 420 F C 0.903 176.910 175.800 0.346 0.000 1.108 420 F CA -0.463 57.656 58.000 0.199 0.000 1.179 420 F CB 0.589 39.675 39.000 0.144 0.000 1.072 420 F HN -0.220 nan 8.300 nan 0.000 0.545 421 S N -1.464 114.447 115.700 0.352 0.000 2.645 421 S HA 0.096 4.569 4.470 0.005 0.000 0.266 421 S C 1.384 176.059 174.600 0.125 0.000 1.258 421 S CA -0.498 57.877 58.200 0.292 0.000 0.990 421 S CB 1.124 64.439 63.200 0.193 0.000 0.967 421 S HN 0.229 nan 8.310 nan 0.000 0.556 422 c N 0.877 119.525 118.600 0.081 0.000 2.429 422 c HA 0.025 4.598 4.570 0.005 0.000 0.277 422 c C 3.187 177.278 174.090 0.002 0.000 1.262 422 c CA 1.101 57.442 56.329 0.019 0.000 1.733 422 c CB -2.078 40.430 42.510 -0.003 0.000 2.010 422 c HN 0.988 nan 8.230 nan 0.000 0.483 423 A N 0.498 123.322 122.820 0.007 0.000 1.902 423 A HA 0.073 4.396 4.320 0.005 0.000 0.217 423 A C 2.358 179.919 177.584 -0.039 0.000 1.181 423 A CA 2.002 54.032 52.037 -0.012 0.000 0.623 423 A CB -0.837 18.162 19.000 -0.002 0.000 0.818 423 A HN 0.575 nan 8.150 nan 0.000 0.443 424 A N -0.924 121.866 122.820 -0.049 0.000 1.972 424 A HA -0.080 4.243 4.320 0.005 0.000 0.219 424 A C 2.446 179.943 177.584 -0.145 0.000 1.169 424 A CA 2.055 54.020 52.037 -0.119 0.000 0.635 424 A CB -0.833 18.070 19.000 -0.162 0.000 0.810 424 A HN 0.530 nan 8.150 nan 0.000 0.446 425 S N -0.512 115.131 115.700 -0.095 0.000 2.368 425 S HA -0.180 4.293 4.470 0.005 0.000 0.224 425 S C 1.870 176.425 174.600 -0.074 0.000 1.029 425 S CA 1.619 59.768 58.200 -0.084 0.000 0.988 425 S CB -0.328 62.857 63.200 -0.026 0.000 0.838 425 S HN 0.674 nan 8.310 nan 0.000 0.462 426 E N 0.449 120.615 120.200 -0.056 0.000 2.077 426 E HA -0.194 4.159 4.350 0.005 0.000 0.193 426 E C 2.366 178.931 176.600 -0.058 0.000 0.989 426 E CA 1.358 57.730 56.400 -0.047 0.000 0.800 426 E CB -0.179 29.501 29.700 -0.034 0.000 0.746 426 E HN 0.588 nan 8.360 nan 0.000 0.452 427 Q N -1.117 118.638 119.800 -0.074 0.000 2.224 427 Q HA -0.066 4.277 4.340 0.005 0.000 0.203 427 Q C 1.375 177.308 176.000 -0.112 0.000 0.970 427 Q CA 1.075 56.828 55.803 -0.083 0.000 0.865 427 Q CB 0.313 28.997 28.738 -0.090 0.000 0.922 427 Q HN 0.467 nan 8.270 nan 0.000 0.445 428 G N -0.437 108.269 108.800 -0.158 0.000 2.232 428 G HA2 -0.308 3.655 3.960 0.005 0.000 0.226 428 G HA3 -0.308 3.655 3.960 0.005 0.000 0.226 428 G C 0.987 175.604 174.900 -0.471 0.000 0.996 428 G CA 0.505 45.483 45.100 -0.204 0.000 0.626 428 G HN 0.446 nan 8.290 nan 0.000 0.509 429 S N 0.026 115.427 115.700 -0.498 0.000 2.561 429 S HA 0.133 4.606 4.470 0.005 0.000 0.225 429 S C 0.849 174.877 174.600 -0.952 0.000 0.977 429 S CA 0.916 58.637 58.200 -0.798 0.000 0.926 429 S CB 0.047 63.017 63.200 -0.383 0.000 0.769 429 S HN 0.665 nan 8.310 nan 0.000 0.533 430 N N 1.041 119.340 118.700 -0.667 0.000 2.602 430 N HA 0.146 4.888 4.740 0.005 0.000 0.238 430 N C -0.485 174.761 175.510 -0.439 0.000 1.084 430 N CA -0.658 52.068 53.050 -0.540 0.000 0.952 430 N CB -0.174 38.133 38.487 -0.299 0.000 1.244 430 N HN 0.257 nan 8.380 nan 0.000 0.512 431 Y N 0.842 121.062 120.300 -0.134 0.000 2.632 431 Y HA 0.027 4.579 4.550 0.005 0.000 0.301 431 Y C 1.952 177.924 175.900 0.121 0.000 1.172 431 Y CA 0.319 58.412 58.100 -0.010 0.000 1.328 431 Y CB 0.186 38.570 38.460 -0.126 0.000 1.016 431 Y HN 0.450 nan 8.280 nan 0.000 0.529 432 S N -0.719 115.078 115.700 0.162 0.000 2.524 432 S HA -0.018 4.455 4.470 0.005 0.000 0.216 432 S C 0.794 175.503 174.600 0.182 0.000 0.987 432 S CA 0.008 58.328 58.200 0.200 0.000 0.909 432 S CB 0.048 63.380 63.200 0.221 0.000 0.781 432 S HN 0.231 nan 8.310 nan 0.000 0.521 433 K N -0.143 120.327 120.400 0.117 0.000 3.016 433 K HA -0.194 4.129 4.320 0.005 0.000 0.262 433 K C -0.761 175.948 176.600 0.181 0.000 1.043 433 K CA 0.582 56.924 56.287 0.091 0.000 0.761 433 K CB -1.953 30.575 32.500 0.048 0.000 1.230 433 K HN 0.606 nan 8.250 nan 0.000 0.485 434 W N 1.246 122.554 121.300 0.013 0.000 2.342 434 W HA 0.332 4.995 4.660 0.004 0.000 0.310 434 W C -0.165 176.392 176.519 0.065 0.000 1.128 434 W CA -0.758 56.609 57.345 0.035 0.000 1.322 434 W CB 0.654 30.140 29.460 0.043 0.000 1.251 434 W HN 0.269 nan 8.180 nan 0.000 0.439 435 c N 8.878 127.402 118.600 -0.126 0.000 2.335 435 c HA 0.485 5.058 4.570 0.005 0.000 0.318 435 c C -1.647 172.283 174.090 -0.266 0.000 1.150 435 c CA -0.720 55.503 56.329 -0.177 0.000 1.466 435 c CB -1.146 41.330 42.510 -0.058 0.000 2.024 435 c HN 0.535 nan 8.230 nan 0.000 0.429 436 Y N 5.001 124.905 120.300 -0.660 0.000 2.326 436 Y HA 0.373 4.925 4.550 0.005 0.000 0.329 436 Y C 1.039 176.763 175.900 -0.293 0.000 0.973 436 Y CA -0.592 57.146 58.100 -0.603 0.000 1.162 436 Y CB 1.303 39.055 38.460 -1.178 0.000 1.147 436 Y HN 0.790 nan 8.280 nan 0.000 0.456 437 K N 5.199 125.296 120.400 -0.504 0.000 2.032 437 K HA -0.079 4.244 4.320 0.005 0.000 0.209 437 K C -1.166 175.210 176.600 -0.374 0.000 1.048 437 K CA 1.922 57.989 56.287 -0.366 0.000 0.927 437 K CB -0.636 31.689 32.500 -0.292 0.000 0.712 437 K HN 0.471 nan 8.250 nan 0.000 0.441 438 P HA -0.175 nan 4.420 nan 0.000 0.216 438 P C 0.963 178.216 177.300 -0.080 0.000 1.150 438 P CA 1.107 64.023 63.100 -0.307 0.000 0.843 438 P CB -0.055 31.447 31.700 -0.331 0.000 0.787 439 F N 0.999 120.843 119.950 -0.176 0.000 2.128 439 F HA -0.109 4.421 4.527 0.005 0.000 0.295 439 F C 2.081 177.831 175.800 -0.084 0.000 1.100 439 F CA 1.429 59.404 58.000 -0.041 0.000 1.260 439 F CB -0.464 38.518 39.000 -0.029 0.000 1.009 439 F HN -0.202 nan 8.300 nan 0.000 0.476 440 E N 0.133 120.303 120.200 -0.050 0.000 2.160 440 E HA -0.210 4.143 4.350 0.005 0.000 0.195 440 E C 1.648 178.156 176.600 -0.153 0.000 0.991 440 E CA 1.341 57.678 56.400 -0.104 0.000 0.810 440 E CB -0.595 29.064 29.700 -0.069 0.000 0.742 440 E HN 0.467 nan 8.360 nan 0.000 0.466 441 D N -0.097 120.211 120.400 -0.153 0.000 2.371 441 D HA -0.024 4.619 4.640 0.005 0.000 0.221 441 D C 1.746 177.946 176.300 -0.167 0.000 0.986 441 D CA 0.430 54.345 54.000 -0.142 0.000 0.899 441 D CB 0.165 40.887 40.800 -0.131 0.000 0.902 441 D HN 0.210 nan 8.370 nan 0.000 0.530 442 L N -0.390 120.694 121.223 -0.231 0.000 2.433 442 L HA 0.180 4.523 4.340 0.005 0.000 0.200 442 L C 2.254 178.904 176.870 -0.367 0.000 1.059 442 L CA 0.165 54.829 54.840 -0.293 0.000 0.835 442 L CB -0.189 41.681 42.059 -0.315 0.000 1.076 442 L HN -0.052 nan 8.230 nan 0.000 0.481 443 I N -2.668 117.653 120.570 -0.414 0.000 2.617 443 I HA -0.099 4.074 4.170 0.005 0.000 0.256 443 I C 2.349 178.383 176.117 -0.138 0.000 1.167 443 I CA 0.881 62.004 61.300 -0.294 0.000 1.469 443 I CB -0.266 37.555 38.000 -0.298 0.000 1.098 443 I HN 0.209 nan 8.210 nan 0.000 0.436 444 Q N 1.610 121.333 119.800 -0.127 0.000 2.062 444 Q HA 0.018 4.360 4.340 0.005 0.000 0.196 444 Q C -0.035 175.930 176.000 -0.058 0.000 0.967 444 Q CA 1.552 57.319 55.803 -0.060 0.000 0.832 444 Q CB -1.758 26.947 28.738 -0.054 0.000 0.899 444 Q HN 0.458 nan 8.270 nan 0.000 0.442 445 P HA -0.104 nan 4.420 nan 0.000 0.216 445 P C 1.009 178.258 177.300 -0.085 0.000 1.150 445 P CA 1.909 64.961 63.100 -0.079 0.000 0.837 445 P CB -0.156 31.486 31.700 -0.097 0.000 0.786 446 A N 1.125 123.845 122.820 -0.167 0.000 1.933 446 A HA -0.187 4.136 4.320 0.005 0.000 0.218 446 A C 2.322 179.916 177.584 0.016 0.000 1.175 446 A CA 1.681 53.585 52.037 -0.223 0.000 0.628 446 A CB -1.096 17.450 19.000 -0.756 0.000 0.814 446 A HN 0.287 nan 8.150 nan 0.000 0.444 447 R N -0.950 119.591 120.500 0.068 0.000 2.275 447 R HA 0.323 4.665 4.340 0.005 0.000 0.199 447 R C 1.669 178.048 176.300 0.133 0.000 0.989 447 R CA 1.081 57.282 56.100 0.169 0.000 1.016 447 R CB -0.242 30.160 30.300 0.170 0.000 0.918 447 R HN 0.287 nan 8.270 nan 0.000 0.473 448 A N 0.907 123.774 122.820 0.078 0.000 2.095 448 A HA 0.066 4.389 4.320 0.005 0.000 0.212 448 A C 1.110 178.741 177.584 0.078 0.000 1.162 448 A CA 0.607 52.687 52.037 0.072 0.000 0.753 448 A CB 0.118 19.138 19.000 0.033 0.000 0.840 448 A HN 0.331 nan 8.150 nan 0.000 0.468 449 T N -1.014 113.583 114.554 0.072 0.000 2.913 449 T HA 0.303 4.655 4.350 0.005 0.000 0.287 449 T C 0.414 175.186 174.700 0.119 0.000 1.008 449 T CA 0.101 62.243 62.100 0.070 0.000 1.067 449 T CB 1.191 70.082 68.868 0.038 0.000 0.996 449 T HN 0.222 nan 8.240 nan 0.000 0.513 450 D N 1.238 121.698 120.400 0.099 0.000 2.360 450 D HA 0.086 4.729 4.640 0.005 0.000 0.210 450 D C 0.025 176.399 176.300 0.123 0.000 1.047 450 D CA -0.054 54.020 54.000 0.123 0.000 0.854 450 D CB 0.173 41.015 40.800 0.069 0.000 0.936 450 D HN 0.489 nan 8.370 nan 0.000 0.514 451 D N -0.342 120.113 120.400 0.092 0.000 2.359 451 D HA -0.047 4.595 4.640 0.005 0.000 0.250 451 D C 0.949 177.316 176.300 0.111 0.000 1.264 451 D CA 0.009 54.056 54.000 0.079 0.000 0.911 451 D CB 0.458 41.282 40.800 0.039 0.000 1.056 451 D HN 0.221 nan 8.370 nan 0.000 0.499 452 H N 4.110 123.184 119.070 0.007 0.000 2.421 452 H HA -0.077 4.482 4.556 0.005 0.000 0.298 452 H C 1.140 176.450 175.328 -0.030 0.000 1.087 452 H CA 1.666 57.684 56.048 -0.050 0.000 1.330 452 H CB 0.430 30.101 29.762 -0.151 0.000 1.388 452 H HN 0.331 nan 8.280 nan 0.000 0.526 453 N N 0.545 119.246 118.700 0.002 0.000 2.142 453 N HA -0.150 4.593 4.740 0.005 0.000 0.186 453 N C 1.819 177.305 175.510 -0.040 0.000 1.023 453 N CA 1.140 54.166 53.050 -0.039 0.000 0.852 453 N CB -0.290 38.200 38.487 0.004 0.000 0.998 453 N HN 0.439 nan 8.380 nan 0.000 0.424 454 K N 1.296 121.686 120.400 -0.017 0.000 2.097 454 K HA -0.022 4.301 4.320 0.005 0.000 0.206 454 K C 1.921 178.501 176.600 -0.035 0.000 1.049 454 K CA 0.826 57.099 56.287 -0.024 0.000 0.933 454 K CB 0.140 32.630 32.500 -0.017 0.000 0.717 454 K HN 0.103 nan 8.250 nan 0.000 0.442 455 R N 0.179 120.680 120.500 0.001 0.000 2.073 455 R HA -0.100 4.243 4.340 0.005 0.000 0.234 455 R C 2.327 178.738 176.300 0.186 0.000 1.134 455 R CA 1.484 57.635 56.100 0.085 0.000 0.952 455 R CB -0.458 30.042 30.300 0.333 0.000 0.850 455 R HN 0.045 nan 8.270 nan 0.000 0.433 456 V N 1.652 121.658 119.914 0.153 0.000 2.287 456 V HA -0.276 3.847 4.120 0.005 0.000 0.248 456 V C 2.117 178.282 176.094 0.119 0.000 1.053 456 V CA 1.936 64.372 62.300 0.226 0.000 1.027 456 V CB -0.520 31.342 31.823 0.065 0.000 0.646 456 V HN 0.383 nan 8.190 nan 0.000 0.447 457 E N -0.063 120.151 120.200 0.025 0.000 2.058 457 E HA -0.233 4.120 4.350 0.005 0.000 0.194 457 E C 2.252 178.818 176.600 -0.057 0.000 0.997 457 E CA 1.538 57.931 56.400 -0.012 0.000 0.801 457 E CB -0.269 29.413 29.700 -0.030 0.000 0.746 457 E HN 0.508 nan 8.360 nan 0.000 0.450 458 L N -0.148 120.995 121.223 -0.133 0.000 2.017 458 L HA -0.209 4.134 4.340 0.005 0.000 0.208 458 L C 2.437 179.121 176.870 -0.310 0.000 1.073 458 L CA 1.190 55.873 54.840 -0.263 0.000 0.745 458 L CB -0.461 41.358 42.059 -0.400 0.000 0.894 458 L HN 0.170 nan 8.230 nan 0.000 0.432 459 Y N 0.142 120.374 120.300 -0.114 0.000 2.352 459 Y HA -0.163 4.390 4.550 0.005 0.000 0.292 459 Y C 2.515 178.295 175.900 -0.200 0.000 1.136 459 Y CA 0.872 58.837 58.100 -0.225 0.000 1.227 459 Y CB -0.414 37.998 38.460 -0.080 0.000 0.991 459 Y HN 0.079 nan 8.280 nan 0.000 0.545 460 K N -0.415 120.009 120.400 0.039 0.000 2.155 460 K HA -0.199 4.124 4.320 0.005 0.000 0.203 460 K C 2.061 178.637 176.600 -0.040 0.000 1.052 460 K CA 1.243 57.533 56.287 0.004 0.000 0.948 460 K CB -0.064 32.451 32.500 0.024 0.000 0.728 460 K HN 0.167 nan 8.250 nan 0.000 0.448 461 Q N 0.912 120.677 119.800 -0.058 0.000 2.172 461 Q HA -0.022 4.320 4.340 0.005 0.000 0.200 461 Q C 1.759 177.733 176.000 -0.042 0.000 0.964 461 Q CA 1.443 57.217 55.803 -0.048 0.000 0.855 461 Q CB -0.102 28.601 28.738 -0.059 0.000 0.918 461 Q HN 0.273 nan 8.270 nan 0.000 0.444 462 A N 0.079 122.820 122.820 -0.131 0.000 1.972 462 A HA -0.241 4.082 4.320 0.005 0.000 0.219 462 A C 1.949 179.537 177.584 0.007 0.000 1.169 462 A CA 1.632 53.591 52.037 -0.131 0.000 0.635 462 A CB -0.483 18.192 19.000 -0.541 0.000 0.810 462 A HN 0.546 nan 8.150 nan 0.000 0.446 463 Q N -0.725 119.043 119.800 -0.053 0.000 2.230 463 Q HA -0.050 4.293 4.340 0.005 0.000 0.202 463 Q C 2.002 178.045 176.000 0.072 0.000 0.963 463 Q CA 1.266 57.099 55.803 0.051 0.000 0.866 463 Q CB -0.149 28.600 28.738 0.018 0.000 0.931 463 Q HN 0.528 nan 8.270 nan 0.000 0.452 464 V N -0.377 119.567 119.914 0.051 0.000 2.323 464 V HA -0.200 3.923 4.120 0.005 0.000 0.244 464 V C 2.104 178.293 176.094 0.158 0.000 1.041 464 V CA 1.261 63.603 62.300 0.069 0.000 1.025 464 V CB -0.355 31.489 31.823 0.035 0.000 0.656 464 V HN 0.173 nan 8.190 nan 0.000 0.451 465 V N -0.451 119.582 119.914 0.200 0.000 2.295 465 V HA -0.327 3.796 4.120 0.005 0.000 0.246 465 V C 2.410 178.661 176.094 0.263 0.000 1.049 465 V CA 2.329 64.814 62.300 0.309 0.000 1.024 465 V CB -0.593 31.502 31.823 0.453 0.000 0.648 465 V HN 0.440 nan 8.190 nan 0.000 0.447 466 M N -0.649 119.069 119.600 0.198 0.000 2.117 466 M HA -0.218 4.265 4.480 0.005 0.000 0.262 466 M C 2.290 178.542 176.300 -0.079 0.000 1.065 466 M CA 2.364 57.608 55.300 -0.094 0.000 1.114 466 M CB -0.658 31.848 32.600 -0.156 0.000 1.361 466 M HN 0.531 nan 8.290 nan 0.000 0.408 467 H N 0.475 119.534 119.070 -0.018 0.000 2.353 467 H HA -0.163 4.396 4.556 0.005 0.000 0.300 467 H C 1.528 176.906 175.328 0.084 0.000 1.090 467 H CA 2.110 58.182 56.048 0.041 0.000 1.327 467 H CB 0.080 29.848 29.762 0.010 0.000 1.383 467 H HN 0.270 nan 8.280 nan 0.000 0.508 468 D N -0.072 120.421 120.400 0.155 0.000 2.144 468 D HA -0.114 4.529 4.640 0.005 0.000 0.200 468 D C 1.798 178.110 176.300 0.022 0.000 0.978 468 D CA 0.847 54.913 54.000 0.109 0.000 0.833 468 D CB -0.047 40.846 40.800 0.155 0.000 0.961 468 D HN 0.479 nan 8.370 nan 0.000 0.470 469 Q N -0.173 119.605 119.800 -0.037 0.000 2.425 469 Q HA 0.232 4.575 4.340 0.005 0.000 0.204 469 Q C 0.489 176.324 176.000 -0.275 0.000 0.933 469 Q CA 0.229 55.945 55.803 -0.145 0.000 0.939 469 Q CB 0.135 28.788 28.738 -0.142 0.000 1.044 469 Q HN 0.189 nan 8.270 nan 0.000 0.513 470 A N 2.818 125.464 122.820 -0.291 0.000 2.208 470 A HA -0.161 4.162 4.320 0.005 0.000 0.277 470 A C -1.212 176.185 177.584 -0.312 0.000 1.377 470 A CA 0.592 52.443 52.037 -0.311 0.000 0.758 470 A CB -0.962 17.872 19.000 -0.278 0.000 1.122 470 A HN 0.245 nan 8.150 nan 0.000 0.350 471 P HA 0.153 nan 4.420 nan 0.000 0.223 471 P C 0.526 177.688 177.300 -0.230 0.000 1.151 471 P CA 1.960 64.685 63.100 -0.625 0.000 0.787 471 P CB 0.086 30.940 31.700 -1.411 0.000 0.788 472 A N -0.611 122.012 122.820 -0.330 0.000 2.572 472 A HA 0.553 4.876 4.320 0.005 0.000 0.295 472 A C -1.325 176.046 177.584 -0.355 0.000 1.072 472 A CA -0.764 51.060 52.037 -0.356 0.000 0.691 472 A CB 0.748 19.624 19.000 -0.207 0.000 1.291 472 A HN 0.064 nan 8.150 nan 0.000 0.404 473 L N 3.208 124.182 121.223 -0.414 0.000 2.312 473 L HA 0.291 4.634 4.340 0.005 0.000 0.287 473 L C -0.631 176.198 176.870 -0.069 0.000 1.091 473 L CA -0.695 54.035 54.840 -0.183 0.000 0.846 473 L CB -0.044 41.962 42.059 -0.088 0.000 1.219 473 L HN 0.507 nan 8.230 nan 0.000 0.439 474 I N 6.136 126.667 120.570 -0.065 0.000 2.517 474 I HA -0.032 4.140 4.170 0.005 0.000 0.285 474 I C 0.940 177.059 176.117 0.003 0.000 1.106 474 I CA 0.532 61.831 61.300 -0.003 0.000 1.402 474 I CB 0.887 38.868 38.000 -0.032 0.000 1.399 474 I HN 0.705 nan 8.210 nan 0.000 0.535 475 I N 4.713 125.297 120.570 0.023 0.000 2.726 475 I HA 0.275 4.448 4.170 0.005 0.000 0.243 475 I C 0.950 176.993 176.117 -0.124 0.000 1.082 475 I CA 0.641 61.935 61.300 -0.010 0.000 1.447 475 I CB 0.100 38.141 38.000 0.069 0.000 1.250 475 I HN 0.725 nan 8.210 nan 0.000 0.453 476 A N -1.044 121.678 122.820 -0.163 0.000 2.581 476 A HA 0.690 5.013 4.320 0.005 0.000 0.290 476 A C -1.630 175.768 177.584 -0.309 0.000 1.119 476 A CA -0.491 51.346 52.037 -0.332 0.000 0.670 476 A CB 0.658 19.302 19.000 -0.593 0.000 1.280 476 A HN 0.309 nan 8.150 nan 0.000 0.425 477 H N 0.227 119.291 119.070 -0.010 0.000 2.622 477 H HA 0.613 5.172 4.556 0.005 0.000 0.363 477 H C 0.582 175.940 175.328 0.051 0.000 1.151 477 H CA -0.036 56.053 56.048 0.069 0.000 1.184 477 H CB 1.831 31.619 29.762 0.043 0.000 1.643 477 H HN 0.847 nan 8.280 nan 0.000 0.531 478 S N 1.398 117.245 115.700 0.244 0.000 2.608 478 S HA 0.236 4.708 4.470 0.005 0.000 0.261 478 S C 0.006 174.654 174.600 0.080 0.000 1.314 478 S CA -0.650 57.660 58.200 0.183 0.000 0.992 478 S CB 0.796 64.108 63.200 0.185 0.000 0.935 478 S HN 0.588 nan 8.310 nan 0.000 0.564 479 T N 1.594 116.162 114.554 0.024 0.000 2.779 479 T HA 0.497 4.850 4.350 0.005 0.000 0.280 479 T C -0.509 174.014 174.700 -0.296 0.000 0.987 479 T CA -0.600 61.395 62.100 -0.176 0.000 0.966 479 T CB 1.130 69.840 68.868 -0.263 0.000 0.933 479 T HN 0.548 nan 8.240 nan 0.000 0.442 480 V N 4.345 124.073 119.914 -0.309 0.000 2.509 480 V HA 0.492 4.615 4.120 0.005 0.000 0.284 480 V C -0.673 175.164 176.094 -0.428 0.000 1.047 480 V CA -0.578 61.592 62.300 -0.218 0.000 0.952 480 V CB 0.443 32.230 31.823 -0.061 0.000 0.988 480 V HN 0.744 nan 8.190 nan 0.000 0.469 481 F N 2.493 122.471 119.950 0.046 0.000 2.467 481 F HA 0.539 5.069 4.527 0.005 0.000 0.336 481 F C 0.427 176.221 175.800 -0.009 0.000 1.123 481 F CA -0.586 57.422 58.000 0.014 0.000 0.964 481 F CB 1.633 40.628 39.000 -0.009 0.000 1.136 481 F HN 0.449 nan 8.300 nan 0.000 0.447 482 E N 4.556 124.845 120.200 0.149 0.000 2.325 482 E HA 0.284 4.637 4.350 0.005 0.000 0.248 482 E C -2.710 173.901 176.600 0.018 0.000 0.912 482 E CA -2.219 54.223 56.400 0.070 0.000 0.782 482 E CB 1.792 31.570 29.700 0.130 0.000 1.264 482 E HN 0.199 nan 8.360 nan 0.000 0.417 483 P HA 0.044 nan 4.420 nan 0.000 0.271 483 P C -0.856 176.395 177.300 -0.083 0.000 1.233 483 P CA -0.128 62.943 63.100 -0.049 0.000 0.764 483 P CB 0.668 32.321 31.700 -0.079 0.000 0.825 484 V N 5.268 125.132 119.914 -0.083 0.000 2.483 484 V HA 0.331 4.454 4.120 0.005 0.000 0.297 484 V C 0.613 176.684 176.094 -0.037 0.000 1.027 484 V CA -0.882 61.347 62.300 -0.118 0.000 0.855 484 V CB 1.653 33.347 31.823 -0.215 0.000 0.995 484 V HN 0.441 nan 8.190 nan 0.000 0.424 485 R N 2.320 122.809 120.500 -0.018 0.000 2.585 485 R HA 0.058 4.401 4.340 0.005 0.000 0.275 485 R C 0.912 177.220 176.300 0.014 0.000 1.018 485 R CA -0.231 55.874 56.100 0.008 0.000 1.072 485 R CB 0.670 30.976 30.300 0.011 0.000 0.953 485 R HN 0.534 nan 8.270 nan 0.000 0.419 486 K N 2.198 122.611 120.400 0.022 0.000 2.286 486 K HA -0.191 4.132 4.320 0.005 0.000 0.203 486 K C 1.211 177.830 176.600 0.032 0.000 1.045 486 K CA 1.566 57.870 56.287 0.028 0.000 0.935 486 K CB 0.077 32.593 32.500 0.027 0.000 0.737 486 K HN 0.505 nan 8.250 nan 0.000 0.460 487 E N -0.398 119.820 120.200 0.029 0.000 2.347 487 E HA -0.047 4.306 4.350 0.005 0.000 0.196 487 E C -0.101 176.526 176.600 0.045 0.000 1.008 487 E CA 0.309 56.729 56.400 0.033 0.000 0.852 487 E CB 0.023 29.740 29.700 0.029 0.000 0.783 487 E HN -0.076 nan 8.360 nan 0.000 0.505 488 V N 2.795 122.739 119.914 0.050 0.000 2.470 488 V HA 0.088 4.211 4.120 0.005 0.000 0.276 488 V C 0.176 176.325 176.094 0.092 0.000 1.040 488 V CA -0.276 62.069 62.300 0.076 0.000 1.008 488 V CB 0.610 32.478 31.823 0.076 0.000 0.990 488 V HN 0.072 nan 8.190 nan 0.000 0.477 489 K N 3.230 123.692 120.400 0.103 0.000 2.259 489 K HA 0.662 4.985 4.320 0.005 0.000 0.252 489 K C 0.856 177.527 176.600 0.118 0.000 0.936 489 K CA -0.120 56.225 56.287 0.097 0.000 0.810 489 K CB 1.698 34.240 32.500 0.070 0.000 1.143 489 K HN 0.912 nan 8.250 nan 0.000 0.427 490 G N 1.400 110.265 108.800 0.108 0.000 2.157 490 G HA2 -0.307 3.655 3.960 0.005 0.000 0.248 490 G HA3 -0.307 3.655 3.960 0.005 0.000 0.248 490 G C -0.324 174.639 174.900 0.105 0.000 0.979 490 G CA 0.103 45.256 45.100 0.088 0.000 0.650 490 G HN 0.600 nan 8.290 nan 0.000 0.529 491 Y N 1.029 121.349 120.300 0.033 0.000 2.442 491 Y HA 0.464 5.017 4.550 0.005 0.000 0.330 491 Y C 0.291 176.184 175.900 -0.013 0.000 1.129 491 Y CA -0.034 58.076 58.100 0.016 0.000 1.365 491 Y CB 0.970 39.459 38.460 0.049 0.000 1.233 491 Y HN 0.162 nan 8.280 nan 0.000 0.529 492 V N 7.195 126.807 119.914 -0.504 0.000 2.540 492 V HA 0.269 4.392 4.120 0.005 0.000 0.302 492 V C -0.608 175.186 176.094 -0.501 0.000 1.035 492 V CA -1.209 60.883 62.300 -0.346 0.000 0.873 492 V CB 1.534 33.206 31.823 -0.252 0.000 0.992 492 V HN 0.575 nan 8.190 nan 0.000 0.428 493 V N 3.155 122.933 119.914 -0.227 0.000 2.572 493 V HA 0.131 4.254 4.120 0.005 0.000 0.291 493 V C 0.191 176.165 176.094 -0.200 0.000 1.039 493 V CA 0.014 62.222 62.300 -0.154 0.000 1.055 493 V CB 1.255 33.072 31.823 -0.010 0.000 0.969 493 V HN 0.969 nan 8.190 nan 0.000 0.482 494 D N 6.195 126.470 120.400 -0.209 0.000 2.313 494 D HA 0.323 4.966 4.640 0.005 0.000 0.239 494 D C -1.602 174.612 176.300 -0.143 0.000 1.142 494 D CA -2.188 51.690 54.000 -0.203 0.000 0.847 494 D CB 1.978 42.671 40.800 -0.178 0.000 1.082 494 D HN 0.190 nan 8.370 nan 0.000 0.480 495 P HA -0.096 nan 4.420 nan 0.000 0.218 495 P C 1.055 178.278 177.300 -0.128 0.000 1.146 495 P CA 0.894 63.911 63.100 -0.138 0.000 0.813 495 P CB 0.205 31.810 31.700 -0.158 0.000 0.778 496 L N -2.696 118.434 121.223 -0.154 0.000 2.599 496 L HA 0.255 4.598 4.340 0.005 0.000 0.230 496 L C 1.598 178.450 176.870 -0.031 0.000 1.141 496 L CA 0.868 55.638 54.840 -0.117 0.000 0.877 496 L CB -0.872 41.070 42.059 -0.196 0.000 1.009 496 L HN 0.090 nan 8.230 nan 0.000 0.447 497 G N -0.955 107.814 108.800 -0.052 0.000 2.141 497 G HA2 -0.236 3.727 3.960 0.005 0.000 0.242 497 G HA3 -0.236 3.727 3.960 0.005 0.000 0.242 497 G C 0.298 175.087 174.900 -0.186 0.000 0.982 497 G CA -0.121 44.945 45.100 -0.056 0.000 0.662 497 G HN 0.135 nan 8.290 nan 0.000 0.527 498 K N 0.683 120.970 120.400 -0.188 0.000 2.109 498 K HA 0.686 5.009 4.320 0.005 0.000 0.243 498 K C 0.189 176.416 176.600 -0.621 0.000 1.006 498 K CA -0.679 55.420 56.287 -0.312 0.000 0.917 498 K CB 0.401 32.784 32.500 -0.195 0.000 1.081 498 K HN 0.415 nan 8.250 nan 0.000 0.468 499 H N 1.523 120.501 119.070 -0.154 0.000 2.708 499 H HA 0.286 4.845 4.556 0.004 0.000 0.320 499 H C -0.408 174.477 175.328 -0.738 0.000 0.991 499 H CA -0.428 55.431 56.048 -0.314 0.000 1.243 499 H CB 0.696 30.267 29.762 -0.319 0.000 1.446 499 H HN 0.466 nan 8.280 nan 0.000 0.502 500 H N 2.970 121.585 119.070 -0.758 0.000 2.459 500 H HA 0.133 4.692 4.556 0.004 0.000 0.332 500 H C -0.278 174.539 175.328 -0.852 0.000 1.094 500 H CA -0.420 55.225 56.048 -0.671 0.000 1.224 500 H CB 1.425 30.965 29.762 -0.370 0.000 1.449 500 H HN 0.510 nan 8.280 nan 0.000 0.484 501 F N 0.739 120.783 119.950 0.155 0.000 2.683 501 F HA 0.022 4.552 4.527 0.004 0.000 0.306 501 F C 1.943 177.928 175.800 0.309 0.000 1.102 501 F CA -0.352 57.758 58.000 0.184 0.000 1.244 501 F CB 0.557 39.592 39.000 0.059 0.000 1.029 501 F HN 0.528 nan 8.300 nan 0.000 0.545 502 E N 0.175 120.608 120.200 0.388 0.000 2.435 502 E HA -0.066 4.287 4.350 0.005 0.000 0.195 502 E C 0.165 176.826 176.600 0.101 0.000 1.029 502 E CA 0.882 57.428 56.400 0.243 0.000 0.865 502 E CB -0.583 29.142 29.700 0.042 0.000 0.833 502 E HN 0.476 nan 8.360 nan 0.000 0.510 503 N N 0.669 119.427 118.700 0.098 0.000 2.204 503 N HA 0.100 4.843 4.740 0.005 0.000 0.219 503 N C -0.002 175.559 175.510 0.084 0.000 1.151 503 N CA 0.011 53.090 53.050 0.049 0.000 0.867 503 N CB 1.521 40.006 38.487 -0.003 0.000 1.043 503 N HN 0.074 nan 8.380 nan 0.000 0.516 504 V N -1.020 118.989 119.914 0.157 0.000 2.834 504 V HA 0.730 4.853 4.120 0.005 0.000 0.313 504 V C 0.249 176.434 176.094 0.151 0.000 1.060 504 V CA -0.727 61.679 62.300 0.176 0.000 0.989 504 V CB 1.634 33.626 31.823 0.282 0.000 1.041 504 V HN 0.066 nan 8.190 nan 0.000 0.459 505 S N 2.835 118.609 115.700 0.125 0.000 2.634 505 S HA 0.818 5.291 4.470 0.005 0.000 0.296 505 S C -0.783 173.875 174.600 0.096 0.000 1.104 505 S CA -0.736 57.524 58.200 0.100 0.000 0.920 505 S CB 1.905 65.147 63.200 0.070 0.000 1.111 505 S HN 1.190 nan 8.310 nan 0.000 0.493 506 I N 1.246 121.863 120.570 0.078 0.000 2.466 506 I HA 0.418 4.591 4.170 0.005 0.000 0.289 506 I C 0.038 176.185 176.117 0.049 0.000 1.026 506 I CA -0.444 60.895 61.300 0.064 0.000 1.078 506 I CB 1.434 39.471 38.000 0.061 0.000 1.249 506 I HN 0.999 nan 8.210 nan 0.000 0.429 507 E N 0.000 120.226 120.200 0.043 0.000 2.725 507 E HA 0.000 4.353 4.350 0.005 0.000 0.291 507 E CA 0.000 56.420 56.400 0.034 0.000 0.976 507 E CB 0.000 29.720 29.700 0.033 0.000 0.812 507 E HN 0.000 nan 8.360 nan 0.000 0.440