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 1skb_1_A DATA FIRST_RESID 8 DATA SEQUENCE cDTVDLGYQc SPATSHLWGQ YSPFFSLEDE LSVSSKLPKD cRITLVQVLS DATA SEQUENCE RHGARYPTSS KSKKYKKLVT AIQANATDFK GKFAFLKTYN YTLGADDLTP DATA SEQUENCE FGEQQLVNSG IKFYQRYKAL ARSVVPFIRA SGSDRVIASG EKFIEGFQQA DATA SEQUENCE KLADPGATXN RAAPAISVII PESETFNNTL DHGVcTKFEA SQLGDEVAAN DATA SEQUENCE FTALFAPDIR ARAEKHLPGV TLTDEDVVSL MDMcSFDTVA RTSDASQLSP DATA SEQUENCE FcQLFTHNEW KKYNYLQSLG KYYGYGAGNP LGPAQGIGFT NELIARLTRS DATA SEQUENCE PVQDHTSTNS TLVSNPATFP LNATMYVDFS HDNSMVSIFF ALGLYNGTEP DATA SEQUENCE LSRTSVESAK ELDGYSASWV VPFGARAYFE TMQcKSEKEP LVRALINDRV DATA SEQUENCE VPLHGcDVDK LGRcKLNDFV KGLSWARSGG NWGEcF 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 8 c HA 0.000 nan 4.570 nan 0.000 0.325 8 c C 0.000 174.010 174.090 -0.133 0.000 1.270 8 c CA 0.000 56.214 56.329 -0.192 0.000 1.963 8 c CB 0.000 42.316 42.510 -0.324 0.000 2.134 9 D N 1.884 122.370 120.400 0.143 0.000 2.308 9 D HA 0.584 5.223 4.640 -0.001 0.000 0.242 9 D C -0.110 176.304 176.300 0.189 0.000 1.059 9 D CA 0.582 54.760 54.000 0.296 0.000 0.830 9 D CB 1.296 42.474 40.800 0.630 0.000 1.161 9 D HN 0.493 nan 8.370 nan 0.000 0.494 10 T N -0.392 114.256 114.554 0.157 0.000 2.916 10 T HA 0.315 4.665 4.350 -0.001 0.000 0.292 10 T C 1.221 176.013 174.700 0.153 0.000 1.055 10 T CA -0.784 61.388 62.100 0.120 0.000 1.009 10 T CB 1.217 70.129 68.868 0.074 0.000 1.118 10 T HN 0.050 nan 8.240 nan 0.000 0.497 11 V N 1.129 121.116 119.914 0.121 0.000 2.282 11 V HA -0.186 3.934 4.120 -0.001 0.000 0.249 11 V C 2.276 178.474 176.094 0.173 0.000 1.057 11 V CA 2.264 64.642 62.300 0.131 0.000 1.032 11 V CB -0.592 31.280 31.823 0.082 0.000 0.645 11 V HN 0.910 nan 8.190 nan 0.000 0.447 12 D N -0.607 119.872 120.400 0.132 0.000 2.162 12 D HA 0.033 4.673 4.640 -0.001 0.000 0.205 12 D C 1.867 178.258 176.300 0.153 0.000 0.964 12 D CA 1.078 55.155 54.000 0.130 0.000 0.847 12 D CB 0.176 41.019 40.800 0.071 0.000 0.988 12 D HN 0.369 nan 8.370 nan 0.000 0.480 13 L N -0.376 120.913 121.223 0.110 0.000 2.664 13 L HA 0.276 4.615 4.340 -0.001 0.000 0.233 13 L C 1.422 178.263 176.870 -0.048 0.000 1.113 13 L CA 0.017 54.875 54.840 0.030 0.000 0.896 13 L CB 0.338 42.398 42.059 0.003 0.000 1.163 13 L HN 0.030 nan 8.230 nan 0.000 0.497 14 G N 0.498 109.361 108.800 0.105 0.000 2.547 14 G HA2 -0.396 3.564 3.960 -0.001 0.000 0.271 14 G HA3 -0.396 3.564 3.960 -0.001 0.000 0.271 14 G C -0.576 174.422 174.900 0.163 0.000 1.209 14 G CA 0.079 45.237 45.100 0.098 0.000 0.959 14 G HN 0.139 nan 8.290 nan 0.000 0.563 15 Y N 2.127 122.482 120.300 0.092 0.000 2.383 15 Y HA 0.607 5.157 4.550 -0.001 0.000 0.344 15 Y C 1.231 177.235 175.900 0.173 0.000 0.986 15 Y CA -0.029 58.187 58.100 0.194 0.000 1.175 15 Y CB 1.267 39.910 38.460 0.305 0.000 1.152 15 Y HN 0.365 nan 8.280 nan 0.000 0.511 16 Q N 3.907 123.538 119.800 -0.282 0.000 2.189 16 Q HA 0.207 4.547 4.340 -0.001 0.000 0.223 16 Q C -0.293 175.477 176.000 -0.383 0.000 0.828 16 Q CA 0.098 55.778 55.803 -0.205 0.000 0.967 16 Q CB 0.346 29.007 28.738 -0.129 0.000 1.139 16 Q HN 0.542 nan 8.270 nan 0.000 0.497 17 c N 1.684 119.881 118.600 -0.672 0.000 2.463 17 c HA 0.285 4.854 4.570 -0.001 0.000 0.380 17 c C 1.119 175.014 174.090 -0.326 0.000 1.264 17 c CA -0.063 55.985 56.329 -0.467 0.000 2.161 17 c CB 0.387 42.615 42.510 -0.470 0.000 2.515 17 c HN 0.563 nan 8.230 nan 0.000 0.565 18 S N 2.577 118.124 115.700 -0.256 0.000 3.550 18 S HA -0.133 4.336 4.470 -0.001 0.000 0.372 18 S C -1.459 172.910 174.600 -0.385 0.000 0.966 18 S CA 0.664 58.721 58.200 -0.239 0.000 1.229 18 S CB -0.969 62.147 63.200 -0.140 0.000 0.917 18 S HN 0.842 nan 8.310 nan 0.000 0.496 19 P HA -0.028 nan 4.420 nan 0.000 0.220 19 P C 1.361 178.303 177.300 -0.597 0.000 1.148 19 P CA 1.394 63.936 63.100 -0.930 0.000 0.803 19 P CB -0.070 31.058 31.700 -0.952 0.000 0.782 20 A N -1.014 121.595 122.820 -0.353 0.000 2.216 20 A HA -0.045 4.275 4.320 -0.001 0.000 0.214 20 A C 1.843 179.393 177.584 -0.057 0.000 1.160 20 A CA 1.760 53.698 52.037 -0.164 0.000 0.725 20 A CB -1.108 17.735 19.000 -0.262 0.000 0.784 20 A HN 0.218 nan 8.150 nan 0.000 0.472 21 T N -1.688 112.677 114.554 -0.315 0.000 3.174 21 T HA -0.001 4.349 4.350 -0.001 0.000 0.252 21 T C 2.178 176.239 174.700 -1.066 0.000 0.984 21 T CA 0.800 62.575 62.100 -0.540 0.000 1.113 21 T CB -0.237 68.385 68.868 -0.409 0.000 1.088 21 T HN 0.637 nan 8.240 nan 0.000 0.442 22 S N 1.454 116.508 115.700 -1.076 0.000 2.481 22 S HA -0.072 4.397 4.470 -0.001 0.000 0.231 22 S C 1.309 175.328 174.600 -0.968 0.000 0.996 22 S CA 0.790 57.975 58.200 -1.691 0.000 0.942 22 S CB -0.789 61.976 63.200 -0.725 0.000 0.768 22 S HN 0.661 nan 8.310 nan 0.000 0.520 23 H N 0.303 118.891 119.070 -0.803 0.000 2.533 23 H HA 0.348 4.903 4.556 -0.001 0.000 0.271 23 H C 0.343 175.486 175.328 -0.307 0.000 1.000 23 H CA 0.064 55.694 56.048 -0.696 0.000 1.149 23 H CB 0.101 29.228 29.762 -1.059 0.000 1.375 23 H HN 0.356 nan 8.280 nan 0.000 0.582 24 L N 0.359 121.409 121.223 -0.289 0.000 3.141 24 L HA 0.109 4.448 4.340 -0.001 0.000 0.267 24 L C 0.009 177.051 176.870 0.286 0.000 1.281 24 L CA -0.249 54.595 54.840 0.007 0.000 1.037 24 L CB 0.336 42.437 42.059 0.070 0.000 1.407 24 L HN 0.412 nan 8.230 nan 0.000 0.566 25 W N 0.989 122.400 121.300 0.186 0.000 3.123 25 W HA 0.467 5.127 4.660 -0.001 0.000 0.383 25 W C 1.313 177.927 176.519 0.159 0.000 1.102 25 W CA -0.175 57.345 57.345 0.291 0.000 1.865 25 W CB -0.546 28.977 29.460 0.105 0.000 1.111 25 W HN 0.271 nan 8.180 nan 0.000 0.621 26 G N 2.524 111.465 108.800 0.234 0.000 2.611 26 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.301 26 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.301 26 G C 1.238 176.084 174.900 -0.091 0.000 1.233 26 G CA 1.045 46.145 45.100 -0.000 0.000 0.993 26 G HN 0.263 nan 8.290 nan 0.000 0.553 27 Q N 0.409 120.034 119.800 -0.291 0.000 2.515 27 Q HA -0.004 4.335 4.340 -0.001 0.000 0.212 27 Q C 1.603 177.240 176.000 -0.604 0.000 0.970 27 Q CA 1.973 57.559 55.803 -0.362 0.000 0.941 27 Q CB -0.056 28.485 28.738 -0.328 0.000 0.998 27 Q HN 0.802 nan 8.270 nan 0.000 0.518 28 Y N 0.618 120.672 120.300 -0.409 0.000 2.457 28 Y HA 0.353 4.903 4.550 -0.001 0.000 0.263 28 Y C 0.639 176.402 175.900 -0.228 0.000 1.164 28 Y CA -1.173 56.456 58.100 -0.785 0.000 1.274 28 Y CB 0.299 38.486 38.460 -0.454 0.000 1.097 28 Y HN -0.073 nan 8.280 nan 0.000 0.523 29 S N 2.715 118.509 115.700 0.157 0.000 2.549 29 S HA 0.202 4.672 4.470 -0.001 0.000 0.279 29 S C -2.429 172.372 174.600 0.335 0.000 1.321 29 S CA -1.032 57.373 58.200 0.342 0.000 1.054 29 S CB 0.682 64.076 63.200 0.324 0.000 0.899 29 S HN -0.033 nan 8.310 nan 0.000 0.497 30 P HA 0.065 nan 4.420 nan 0.000 0.268 30 P C -0.113 177.433 177.300 0.411 0.000 1.204 30 P CA -0.442 62.945 63.100 0.478 0.000 0.768 30 P CB 0.176 32.056 31.700 0.300 0.000 0.842 31 F N 5.513 125.589 119.950 0.209 0.000 2.568 31 F HA 0.066 4.593 4.527 -0.001 0.000 0.394 31 F C -0.604 175.252 175.800 0.092 0.000 1.032 31 F CA 0.171 58.173 58.000 0.003 0.000 1.242 31 F CB -0.534 38.469 39.000 0.006 0.000 0.966 31 F HN 0.171 nan 8.300 nan 0.000 0.560 32 F N 3.451 122.840 119.950 -0.935 0.000 2.547 32 F HA 0.502 5.029 4.527 -0.001 0.000 0.316 32 F C -0.329 174.761 175.800 -1.182 0.000 1.121 32 F CA -1.371 56.007 58.000 -1.037 0.000 0.911 32 F CB 0.587 39.059 39.000 -0.880 0.000 1.179 32 F HN 0.441 nan 8.300 nan 0.000 0.443 33 S N 2.873 118.043 115.700 -0.884 0.000 2.537 33 S HA 0.278 4.748 4.470 -0.001 0.000 0.286 33 S C 0.270 174.691 174.600 -0.298 0.000 1.299 33 S CA -0.438 57.490 58.200 -0.454 0.000 1.067 33 S CB 0.189 63.303 63.200 -0.143 0.000 0.864 33 S HN 0.768 nan 8.310 nan 0.000 0.494 34 L N 3.389 124.434 121.223 -0.296 0.000 2.848 34 L HA 0.328 4.667 4.340 -0.001 0.000 0.240 34 L C 0.561 177.311 176.870 -0.200 0.000 1.232 34 L CA -0.222 54.406 54.840 -0.354 0.000 1.031 34 L CB -0.042 41.676 42.059 -0.567 0.000 1.338 34 L HN 0.615 nan 8.230 nan 0.000 0.509 35 E N 1.259 121.391 120.200 -0.113 0.000 2.558 35 E HA -0.138 4.212 4.350 -0.001 0.000 0.255 35 E C 0.439 177.002 176.600 -0.061 0.000 0.968 35 E CA 0.649 57.014 56.400 -0.060 0.000 0.939 35 E CB 0.129 29.814 29.700 -0.026 0.000 0.921 35 E HN 0.216 nan 8.360 nan 0.000 0.477 36 D N 1.926 122.301 120.400 -0.042 0.000 3.077 36 D HA -0.237 4.403 4.640 -0.001 0.000 0.217 36 D C -0.604 175.683 176.300 -0.021 0.000 1.162 36 D CA 1.164 55.149 54.000 -0.024 0.000 0.943 36 D CB -0.765 40.024 40.800 -0.018 0.000 1.122 36 D HN 0.534 nan 8.370 nan 0.000 0.413 37 E N 0.544 120.710 120.200 -0.057 0.000 2.105 37 E HA 0.383 4.733 4.350 -0.001 0.000 0.285 37 E C 0.866 177.508 176.600 0.070 0.000 1.055 37 E CA -0.365 56.011 56.400 -0.040 0.000 0.843 37 E CB 0.117 29.675 29.700 -0.236 0.000 1.067 37 E HN 0.219 nan 8.360 nan 0.000 0.398 38 L N 2.884 124.186 121.223 0.132 0.000 3.833 38 L HA -0.312 4.028 4.340 -0.001 0.000 0.447 38 L C -0.238 176.699 176.870 0.111 0.000 1.213 38 L CA 0.904 55.838 54.840 0.157 0.000 0.801 38 L CB -1.931 40.286 42.059 0.263 0.000 1.676 38 L HN 0.465 nan 8.230 nan 0.000 0.883 39 S N -1.303 114.433 115.700 0.061 0.000 2.558 39 S HA 0.603 5.073 4.470 -0.001 0.000 0.277 39 S C -0.130 174.479 174.600 0.015 0.000 1.143 39 S CA -0.285 57.935 58.200 0.034 0.000 0.865 39 S CB 1.773 64.984 63.200 0.019 0.000 1.102 39 S HN 0.527 nan 8.310 nan 0.000 0.454 40 V N 1.899 121.817 119.914 0.007 0.000 3.319 40 V HA 0.648 4.767 4.120 -0.001 0.000 0.303 40 V C 1.036 177.127 176.094 -0.005 0.000 1.094 40 V CA -0.136 62.164 62.300 0.000 0.000 1.106 40 V CB 0.737 32.558 31.823 -0.003 0.000 1.099 40 V HN 0.998 nan 8.190 nan 0.000 0.476 41 S N 0.827 116.522 115.700 -0.007 0.000 2.563 41 S HA 0.069 4.538 4.470 -0.001 0.000 0.284 41 S C 1.341 175.936 174.600 -0.009 0.000 1.331 41 S CA 0.153 58.347 58.200 -0.010 0.000 1.047 41 S CB 0.505 63.698 63.200 -0.013 0.000 0.859 41 S HN 1.739 nan 8.310 nan 0.000 0.514 42 S N 3.413 119.109 115.700 -0.006 0.000 2.593 42 S HA 0.175 4.645 4.470 -0.001 0.000 0.217 42 S C 0.301 174.896 174.600 -0.009 0.000 0.966 42 S CA -0.256 57.947 58.200 0.005 0.000 0.914 42 S CB -0.221 62.995 63.200 0.027 0.000 0.776 42 S HN 0.684 nan 8.310 nan 0.000 0.523 43 K N 1.176 121.562 120.400 -0.022 0.000 2.414 43 K HA 0.151 4.471 4.320 -0.001 0.000 0.272 43 K C -0.232 176.344 176.600 -0.039 0.000 0.993 43 K CA -0.565 55.697 56.287 -0.042 0.000 0.964 43 K CB 0.308 32.784 32.500 -0.039 0.000 0.925 43 K HN 0.242 nan 8.250 nan 0.000 0.487 44 L N 4.603 125.791 121.223 -0.059 0.000 2.584 44 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 44 L C -2.245 174.607 176.870 -0.029 0.000 1.195 44 L CA -0.855 53.960 54.840 -0.042 0.000 0.920 44 L CB -0.235 41.787 42.059 -0.061 0.000 1.173 44 L HN 0.429 nan 8.230 nan 0.000 0.489 45 P HA 0.069 nan 4.420 nan 0.000 0.270 45 P C -1.053 176.238 177.300 -0.016 0.000 1.223 45 P CA -0.455 62.636 63.100 -0.015 0.000 0.785 45 P CB 0.383 32.077 31.700 -0.010 0.000 0.923 46 K N 1.868 122.259 120.400 -0.015 0.000 2.489 46 K HA -0.086 4.234 4.320 -0.001 0.000 0.278 46 K C -0.075 176.518 176.600 -0.012 0.000 1.000 46 K CA 0.510 56.788 56.287 -0.015 0.000 1.012 46 K CB -0.223 32.269 32.500 -0.013 0.000 0.903 46 K HN 0.515 nan 8.250 nan 0.000 0.485 47 D N 0.975 121.367 120.400 -0.013 0.000 2.945 47 D HA -0.181 4.458 4.640 -0.001 0.000 0.225 47 D C -0.880 175.416 176.300 -0.007 0.000 1.158 47 D CA 0.771 54.766 54.000 -0.010 0.000 0.805 47 D CB -1.633 39.162 40.800 -0.007 0.000 1.098 47 D HN 0.378 nan 8.370 nan 0.000 0.426 48 c N 0.396 118.991 118.600 -0.008 0.000 2.493 48 c HA 0.728 5.298 4.570 -0.001 0.000 0.326 48 c C 0.638 174.727 174.090 -0.002 0.000 1.200 48 c CA -0.901 55.427 56.329 -0.002 0.000 1.739 48 c CB 2.490 45.001 42.510 0.000 0.000 2.300 48 c HN 0.259 nan 8.230 nan 0.000 0.500 49 R N 2.293 122.796 120.500 0.005 0.000 2.575 49 R HA 0.526 4.866 4.340 -0.001 0.000 0.293 49 R C -0.985 175.329 176.300 0.023 0.000 0.983 49 R CA -0.568 55.536 56.100 0.007 0.000 0.887 49 R CB 0.743 31.044 30.300 0.002 0.000 1.184 49 R HN 0.690 nan 8.270 nan 0.000 0.445 50 I N 4.564 125.158 120.570 0.040 0.000 2.618 50 I HA -0.016 4.153 4.170 -0.001 0.000 0.284 50 I C 1.555 177.694 176.117 0.037 0.000 1.146 50 I CA 0.602 61.940 61.300 0.063 0.000 1.425 50 I CB 1.150 39.232 38.000 0.137 0.000 1.383 50 I HN 0.853 nan 8.210 nan 0.000 0.562 51 T N 3.883 118.457 114.554 0.034 0.000 2.990 51 T HA 0.316 4.666 4.350 -0.001 0.000 0.249 51 T C 0.262 174.979 174.700 0.028 0.000 1.039 51 T CA -0.084 62.031 62.100 0.026 0.000 1.036 51 T CB 0.496 69.380 68.868 0.027 0.000 0.994 51 T HN 0.463 nan 8.240 nan 0.000 0.489 52 L N 0.582 121.827 121.223 0.036 0.000 2.506 52 L HA 0.825 5.165 4.340 -0.001 0.000 0.257 52 L C -2.106 174.782 176.870 0.029 0.000 0.964 52 L CA -1.102 53.770 54.840 0.054 0.000 0.836 52 L CB 2.446 44.565 42.059 0.099 0.000 1.384 52 L HN -0.013 nan 8.230 nan 0.000 0.410 53 V N 3.305 123.230 119.914 0.018 0.000 2.733 53 V HA 0.554 4.674 4.120 -0.001 0.000 0.306 53 V C -1.272 174.900 176.094 0.129 0.000 1.084 53 V CA -0.239 62.046 62.300 -0.026 0.000 0.905 53 V CB 2.162 33.724 31.823 -0.435 0.000 1.010 53 V HN 0.945 nan 8.190 nan 0.000 0.424 54 Q N 4.768 124.689 119.800 0.202 0.000 2.307 54 Q HA 0.696 5.035 4.340 -0.001 0.000 0.262 54 Q C -1.619 174.511 176.000 0.217 0.000 0.961 54 Q CA -0.305 55.658 55.803 0.267 0.000 0.882 54 Q CB 1.976 30.921 28.738 0.346 0.000 1.264 54 Q HN 0.659 nan 8.270 nan 0.000 0.446 55 V N 4.995 124.929 119.914 0.032 0.000 2.483 55 V HA 0.506 4.626 4.120 -0.001 0.000 0.295 55 V C -0.907 175.111 176.094 -0.127 0.000 1.035 55 V CA -0.900 61.350 62.300 -0.082 0.000 0.896 55 V CB 1.502 33.058 31.823 -0.445 0.000 0.986 55 V HN 0.780 nan 8.190 nan 0.000 0.447 56 L N 4.371 125.531 121.223 -0.105 0.000 2.342 56 L HA 0.693 5.033 4.340 -0.001 0.000 0.276 56 L C -0.232 176.474 176.870 -0.274 0.000 0.997 56 L CA 0.413 55.143 54.840 -0.184 0.000 0.838 56 L CB 1.688 43.729 42.059 -0.029 0.000 1.224 56 L HN 0.676 nan 8.230 nan 0.000 0.416 57 S N 5.028 120.459 115.700 -0.448 0.000 2.482 57 S HA 0.632 5.101 4.470 -0.001 0.000 0.303 57 S C -0.244 174.250 174.600 -0.177 0.000 1.091 57 S CA -0.753 57.247 58.200 -0.334 0.000 1.057 57 S CB 1.115 64.022 63.200 -0.487 0.000 1.031 57 S HN 0.783 nan 8.310 nan 0.000 0.485 58 R N 1.876 122.313 120.500 -0.106 0.000 2.637 58 R HA 0.275 4.615 4.340 -0.001 0.000 0.269 58 R C 0.145 176.432 176.300 -0.021 0.000 1.089 58 R CA -0.329 55.697 56.100 -0.123 0.000 1.177 58 R CB 0.240 30.437 30.300 -0.172 0.000 1.091 58 R HN 0.914 nan 8.270 nan 0.000 0.540 59 H N -0.178 118.935 119.070 0.072 0.000 2.822 59 H HA 0.248 4.803 4.556 -0.001 0.000 0.373 59 H C 0.461 175.850 175.328 0.102 0.000 1.223 59 H CA -0.078 56.009 56.048 0.065 0.000 1.436 59 H CB 0.158 29.927 29.762 0.011 0.000 1.439 59 H HN 0.685 nan 8.280 nan 0.000 0.618 60 G N -0.616 108.321 108.800 0.228 0.000 2.621 60 G HA2 0.427 4.386 3.960 -0.001 0.000 0.271 60 G HA3 0.427 4.386 3.960 -0.001 0.000 0.271 60 G C -0.340 174.567 174.900 0.012 0.000 1.236 60 G CA -0.610 44.552 45.100 0.103 0.000 0.958 60 G HN 1.010 nan 8.290 nan 0.000 0.512 61 A N -0.414 122.228 122.820 -0.297 0.000 2.565 61 A HA 0.486 4.805 4.320 -0.001 0.000 0.237 61 A C 0.875 178.094 177.584 -0.608 0.000 1.053 61 A CA 0.615 52.072 52.037 -0.967 0.000 0.755 61 A CB -0.105 18.676 19.000 -0.365 0.000 0.980 61 A HN 0.993 nan 8.150 nan 0.000 0.506 62 R N 1.189 121.274 120.500 -0.692 0.000 2.905 62 R HA 0.678 5.018 4.340 -0.001 0.000 0.260 62 R C -1.357 174.859 176.300 -0.141 0.000 1.086 62 R CA -0.922 54.996 56.100 -0.303 0.000 0.978 62 R CB 0.562 30.821 30.300 -0.069 0.000 1.215 62 R HN 0.478 nan 8.270 nan 0.000 0.480 63 Y N 0.146 120.493 120.300 0.078 0.000 2.296 63 Y HA 0.262 4.812 4.550 -0.001 0.000 0.343 63 Y C -1.807 174.034 175.900 -0.098 0.000 1.292 63 Y CA -1.959 56.167 58.100 0.043 0.000 1.490 63 Y CB -0.072 38.378 38.460 -0.017 0.000 1.359 63 Y HN 0.452 nan 8.280 nan 0.000 0.599 64 P HA 0.006 nan 4.420 nan 0.000 0.268 64 P C -0.312 176.877 177.300 -0.185 0.000 1.208 64 P CA -0.223 62.497 63.100 -0.634 0.000 0.777 64 P CB 0.196 31.526 31.700 -0.618 0.000 0.875 65 T N -1.536 112.941 114.554 -0.130 0.000 2.791 65 T HA 0.016 4.365 4.350 -0.001 0.000 0.323 65 T C 1.493 176.138 174.700 -0.092 0.000 1.082 65 T CA 0.284 62.355 62.100 -0.048 0.000 1.084 65 T CB -0.190 68.675 68.868 -0.006 0.000 0.992 65 T HN 0.440 nan 8.240 nan 0.000 0.547 66 S N 1.286 116.954 115.700 -0.054 0.000 2.374 66 S HA -0.226 4.244 4.470 -0.001 0.000 0.227 66 S C 2.272 176.813 174.600 -0.099 0.000 1.037 66 S CA 1.405 59.566 58.200 -0.065 0.000 1.024 66 S CB -1.398 61.778 63.200 -0.040 0.000 0.861 66 S HN 1.028 nan 8.310 nan 0.000 0.456 67 S N 2.266 117.911 115.700 -0.092 0.000 2.383 67 S HA 0.008 4.478 4.470 -0.001 0.000 0.227 67 S C 1.856 176.339 174.600 -0.196 0.000 1.026 67 S CA 0.638 58.773 58.200 -0.108 0.000 0.981 67 S CB -0.392 62.769 63.200 -0.065 0.000 0.818 67 S HN 0.346 nan 8.310 nan 0.000 0.472 68 K N 1.373 121.608 120.400 -0.274 0.000 2.097 68 K HA 0.133 4.453 4.320 -0.001 0.000 0.205 68 K C 2.510 178.612 176.600 -0.830 0.000 1.050 68 K CA 1.052 56.990 56.287 -0.580 0.000 0.938 68 K CB -0.888 31.262 32.500 -0.584 0.000 0.718 68 K HN 0.434 nan 8.250 nan 0.000 0.442 69 S N 1.221 116.643 115.700 -0.463 0.000 2.383 69 S HA -0.161 4.308 4.470 -0.001 0.000 0.229 69 S C 1.967 176.426 174.600 -0.236 0.000 1.030 69 S CA 1.510 59.571 58.200 -0.231 0.000 1.002 69 S CB -0.007 63.168 63.200 -0.043 0.000 0.829 69 S HN 0.308 nan 8.310 nan 0.000 0.467 70 K N 0.972 121.245 120.400 -0.212 0.000 2.057 70 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 70 K C 2.299 178.792 176.600 -0.178 0.000 1.049 70 K CA 1.441 57.626 56.287 -0.170 0.000 0.931 70 K CB -0.231 32.198 32.500 -0.118 0.000 0.714 70 K HN 0.251 nan 8.250 nan 0.000 0.440 71 K N -0.429 119.846 120.400 -0.209 0.000 2.057 71 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 71 K C 1.957 178.546 176.600 -0.019 0.000 1.050 71 K CA 1.392 57.603 56.287 -0.126 0.000 0.935 71 K CB -0.135 32.280 32.500 -0.141 0.000 0.715 71 K HN 0.143 nan 8.250 nan 0.000 0.439 72 Y N 1.265 121.506 120.300 -0.098 0.000 2.200 72 Y HA -0.122 4.428 4.550 -0.001 0.000 0.290 72 Y C 2.376 178.116 175.900 -0.267 0.000 1.137 72 Y CA 0.999 59.042 58.100 -0.095 0.000 1.163 72 Y CB -0.780 37.695 38.460 0.026 0.000 0.988 72 Y HN 0.081 nan 8.280 nan 0.000 0.518 73 K N 0.878 120.997 120.400 -0.468 0.000 2.057 73 K HA -0.230 4.090 4.320 -0.001 0.000 0.207 73 K C 2.302 178.786 176.600 -0.194 0.000 1.049 73 K CA 1.642 57.547 56.287 -0.638 0.000 0.931 73 K CB -0.118 31.951 32.500 -0.718 0.000 0.714 73 K HN 0.194 nan 8.250 nan 0.000 0.440 74 K N 0.650 120.980 120.400 -0.118 0.000 2.032 74 K HA -0.201 4.119 4.320 -0.001 0.000 0.209 74 K C 2.168 178.780 176.600 0.021 0.000 1.048 74 K CA 1.465 57.731 56.287 -0.035 0.000 0.927 74 K CB -0.183 32.300 32.500 -0.029 0.000 0.712 74 K HN 0.138 nan 8.250 nan 0.000 0.441 75 L N 1.116 122.372 121.223 0.055 0.000 2.017 75 L HA -0.135 4.205 4.340 -0.001 0.000 0.208 75 L C 2.108 179.057 176.870 0.132 0.000 1.073 75 L CA 1.396 56.298 54.840 0.103 0.000 0.745 75 L CB -0.437 41.710 42.059 0.148 0.000 0.894 75 L HN 0.013 nan 8.230 nan 0.000 0.432 76 V N -0.627 119.382 119.914 0.158 0.000 2.343 76 V HA -0.305 3.814 4.120 -0.001 0.000 0.247 76 V C 2.473 178.673 176.094 0.175 0.000 1.051 76 V CA 2.215 64.652 62.300 0.228 0.000 1.036 76 V CB -1.160 30.881 31.823 0.363 0.000 0.654 76 V HN 0.556 nan 8.190 nan 0.000 0.451 77 T N 0.445 115.067 114.554 0.113 0.000 2.708 77 T HA -0.167 4.183 4.350 -0.001 0.000 0.266 77 T C 2.074 176.827 174.700 0.088 0.000 1.037 77 T CA 1.689 63.843 62.100 0.089 0.000 1.146 77 T CB -0.444 68.451 68.868 0.045 0.000 0.865 77 T HN 0.579 nan 8.240 nan 0.000 0.435 78 A N 0.952 123.818 122.820 0.076 0.000 1.933 78 A HA -0.006 4.314 4.320 -0.001 0.000 0.218 78 A C 2.290 179.922 177.584 0.079 0.000 1.175 78 A CA 1.135 53.211 52.037 0.065 0.000 0.628 78 A CB -0.773 18.257 19.000 0.051 0.000 0.814 78 A HN 0.520 nan 8.150 nan 0.000 0.444 79 I N -0.572 120.064 120.570 0.111 0.000 2.179 79 I HA -0.331 3.838 4.170 -0.001 0.000 0.242 79 I C 2.748 178.980 176.117 0.192 0.000 1.088 79 I CA 1.701 63.079 61.300 0.129 0.000 1.357 79 I CB -0.407 37.698 38.000 0.176 0.000 1.051 79 I HN 0.434 nan 8.210 nan 0.000 0.409 80 Q N 0.309 120.250 119.800 0.234 0.000 2.224 80 Q HA -0.117 4.223 4.340 -0.001 0.000 0.203 80 Q C 2.310 178.430 176.000 0.201 0.000 0.970 80 Q CA 1.409 57.385 55.803 0.288 0.000 0.865 80 Q CB -0.185 28.659 28.738 0.177 0.000 0.922 80 Q HN 0.572 nan 8.270 nan 0.000 0.445 81 A N 0.728 123.621 122.820 0.121 0.000 2.016 81 A HA -0.093 4.227 4.320 -0.001 0.000 0.217 81 A C 1.485 179.100 177.584 0.052 0.000 1.162 81 A CA 1.160 53.243 52.037 0.078 0.000 0.662 81 A CB 0.059 19.092 19.000 0.054 0.000 0.812 81 A HN 0.222 nan 8.150 nan 0.000 0.450 82 N N -0.469 118.252 118.700 0.035 0.000 2.463 82 N HA 0.238 4.978 4.740 -0.001 0.000 0.183 82 N C 0.598 176.061 175.510 -0.077 0.000 1.064 82 N CA 0.704 53.745 53.050 -0.015 0.000 0.879 82 N CB -0.214 38.261 38.487 -0.020 0.000 1.148 82 N HN 0.329 nan 8.380 nan 0.000 0.451 83 A N 0.633 123.367 122.820 -0.144 0.000 2.488 83 A HA 0.286 4.605 4.320 -0.001 0.000 0.249 83 A C 1.232 178.622 177.584 -0.324 0.000 1.083 83 A CA 0.211 52.016 52.037 -0.388 0.000 0.768 83 A CB 0.035 18.477 19.000 -0.930 0.000 1.017 83 A HN 0.357 nan 8.150 nan 0.000 0.496 84 T N -1.196 113.195 114.554 -0.273 0.000 3.060 84 T HA 0.251 4.601 4.350 -0.001 0.000 0.249 84 T C 0.090 174.695 174.700 -0.158 0.000 1.079 84 T CA 0.724 62.733 62.100 -0.152 0.000 1.013 84 T CB -0.049 68.760 68.868 -0.099 0.000 0.975 84 T HN 0.629 nan 8.240 nan 0.000 0.518 85 D N -0.419 119.784 120.400 -0.329 0.000 2.654 85 D HA 0.435 5.075 4.640 -0.001 0.000 0.231 85 D C -2.085 173.940 176.300 -0.459 0.000 1.239 85 D CA -0.987 52.886 54.000 -0.212 0.000 0.790 85 D CB 1.503 42.241 40.800 -0.103 0.000 1.480 85 D HN 0.099 nan 8.370 nan 0.000 0.442 86 F N 1.645 121.596 119.950 0.000 0.000 2.552 86 F HA 0.406 4.933 4.527 -0.000 0.000 0.369 86 F C 0.538 176.387 175.800 0.081 0.000 1.112 86 F CA -0.745 57.269 58.000 0.024 0.000 1.129 86 F CB 1.182 40.185 39.000 0.006 0.000 1.360 86 F HN -0.179 nan 8.300 nan 0.000 0.473 87 K N 1.265 121.795 120.400 0.217 0.000 2.118 87 K HA 0.685 5.005 4.320 -0.001 0.000 0.267 87 K C 0.915 177.766 176.600 0.418 0.000 0.991 87 K CA -0.063 56.361 56.287 0.229 0.000 0.916 87 K CB 1.325 33.868 32.500 0.071 0.000 1.041 87 K HN 0.678 nan 8.250 nan 0.000 0.455 88 G N 2.115 111.101 108.800 0.309 0.000 2.611 88 G HA2 -0.397 3.563 3.960 -0.001 0.000 0.301 88 G HA3 -0.397 3.563 3.960 -0.001 0.000 0.301 88 G C 0.531 175.565 174.900 0.224 0.000 1.233 88 G CA 0.447 45.721 45.100 0.290 0.000 0.993 88 G HN 0.680 nan 8.290 nan 0.000 0.553 89 K N 0.067 120.545 120.400 0.130 0.000 2.504 89 K HA 0.186 4.505 4.320 -0.001 0.000 0.195 89 K C 1.944 178.529 176.600 -0.025 0.000 1.036 89 K CA 0.941 57.216 56.287 -0.021 0.000 0.984 89 K CB -0.141 32.248 32.500 -0.186 0.000 0.788 89 K HN 0.349 nan 8.250 nan 0.000 0.488 90 F N 0.170 120.154 119.950 0.057 0.000 2.811 90 F HA 0.098 4.625 4.527 -0.000 0.000 0.301 90 F C 2.047 177.857 175.800 0.016 0.000 1.151 90 F CA -0.042 57.969 58.000 0.018 0.000 1.412 90 F CB -0.223 38.785 39.000 0.013 0.000 1.113 90 F HN -0.007 nan 8.300 nan 0.000 0.579 91 A N 0.995 123.964 122.820 0.248 0.000 1.917 91 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 91 A C 2.071 179.662 177.584 0.013 0.000 1.182 91 A CA 1.992 54.130 52.037 0.168 0.000 0.633 91 A CB -1.476 17.617 19.000 0.154 0.000 0.819 91 A HN 0.531 nan 8.150 nan 0.000 0.448 92 F N -0.196 119.721 119.950 -0.054 0.000 2.307 92 F HA -0.081 4.446 4.527 -0.001 0.000 0.301 92 F C 1.466 177.193 175.800 -0.121 0.000 1.076 92 F CA 1.237 59.180 58.000 -0.094 0.000 1.383 92 F CB -0.704 38.223 39.000 -0.121 0.000 1.055 92 F HN 0.111 nan 8.300 nan 0.000 0.526 93 L N 0.314 120.894 121.223 -1.073 0.000 2.376 93 L HA -0.107 4.232 4.340 -0.001 0.000 0.219 93 L C 2.603 179.016 176.870 -0.762 0.000 1.133 93 L CA 1.093 55.410 54.840 -0.871 0.000 0.816 93 L CB -0.587 41.145 42.059 -0.546 0.000 0.933 93 L HN 0.234 nan 8.230 nan 0.000 0.449 94 K N 0.258 119.986 120.400 -1.121 0.000 2.026 94 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 94 K C 1.787 178.105 176.600 -0.471 0.000 1.048 94 K CA 1.967 57.510 56.287 -1.239 0.000 0.929 94 K CB 0.039 31.979 32.500 -0.933 0.000 0.713 94 K HN 0.325 nan 8.250 nan 0.000 0.439 95 T N -2.634 111.767 114.554 -0.256 0.000 3.054 95 T HA 0.061 4.411 4.350 -0.001 0.000 0.255 95 T C 0.282 174.988 174.700 0.011 0.000 1.035 95 T CA -0.577 61.470 62.100 -0.088 0.000 0.941 95 T CB -0.338 68.505 68.868 -0.042 0.000 1.026 95 T HN 0.176 nan 8.240 nan 0.000 0.533 96 Y N 3.252 123.511 120.300 -0.069 0.000 2.717 96 Y HA 0.205 4.754 4.550 -0.001 0.000 0.330 96 Y C 0.294 176.252 175.900 0.096 0.000 1.217 96 Y CA -0.580 57.563 58.100 0.071 0.000 1.506 96 Y CB 0.135 38.660 38.460 0.109 0.000 1.268 96 Y HN 0.209 nan 8.280 nan 0.000 0.561 97 N N 5.930 124.327 118.700 -0.505 0.000 2.446 97 N HA 0.066 4.805 4.740 -0.001 0.000 0.265 97 N C -1.704 173.498 175.510 -0.513 0.000 0.975 97 N CA -0.644 52.209 53.050 -0.328 0.000 0.928 97 N CB 0.461 38.837 38.487 -0.185 0.000 1.160 97 N HN 0.671 nan 8.380 nan 0.000 0.495 98 Y N 3.591 123.760 120.300 -0.218 0.000 2.537 98 Y HA 0.050 4.600 4.550 -0.000 0.000 0.339 98 Y C 0.994 176.875 175.900 -0.030 0.000 1.066 98 Y CA 0.600 58.698 58.100 -0.003 0.000 1.357 98 Y CB 0.527 39.114 38.460 0.211 0.000 1.175 98 Y HN 0.535 nan 8.280 nan 0.000 0.525 99 T N 3.199 117.592 114.554 -0.268 0.000 3.262 99 T HA 0.293 4.643 4.350 -0.001 0.000 0.300 99 T C -0.087 174.474 174.700 -0.230 0.000 0.959 99 T CA -0.387 61.627 62.100 -0.143 0.000 0.936 99 T CB -0.726 68.072 68.868 -0.117 0.000 1.169 99 T HN 0.428 nan 8.240 nan 0.000 0.532 100 L N 2.243 123.180 121.223 -0.477 0.000 2.456 100 L HA 0.515 4.855 4.340 -0.001 0.000 0.272 100 L C 1.577 178.264 176.870 -0.305 0.000 1.189 100 L CA -0.338 54.309 54.840 -0.321 0.000 0.846 100 L CB 0.240 42.118 42.059 -0.302 0.000 1.111 100 L HN 0.418 nan 8.230 nan 0.000 0.475 101 G N 1.756 110.086 108.800 -0.783 0.000 2.468 101 G HA2 0.544 4.503 3.960 -0.001 0.000 0.264 101 G HA3 0.544 4.503 3.960 -0.001 0.000 0.264 101 G C -0.742 173.926 174.900 -0.386 0.000 1.460 101 G CA 0.127 44.740 45.100 -0.812 0.000 1.060 101 G HN 0.810 nan 8.290 nan 0.000 0.543 102 A N -2.116 120.569 122.820 -0.225 0.000 2.455 102 A HA 0.623 4.942 4.320 -0.001 0.000 0.300 102 A C 0.318 177.955 177.584 0.088 0.000 1.040 102 A CA 0.364 52.394 52.037 -0.013 0.000 0.697 102 A CB 1.134 20.111 19.000 -0.039 0.000 1.265 102 A HN 0.759 nan 8.150 nan 0.000 0.407 103 D N -0.182 120.287 120.400 0.115 0.000 2.845 103 D HA -0.168 4.472 4.640 -0.001 0.000 0.167 103 D C -0.168 176.186 176.300 0.090 0.000 1.672 103 D CA 2.417 56.468 54.000 0.086 0.000 1.924 103 D CB -0.767 40.056 40.800 0.039 0.000 1.372 103 D HN 0.773 nan 8.370 nan 0.000 0.423 104 D N 1.037 121.547 120.400 0.183 0.000 2.360 104 D HA 0.256 4.896 4.640 -0.001 0.000 0.242 104 D C 1.047 177.368 176.300 0.036 0.000 1.184 104 D CA -0.211 53.871 54.000 0.137 0.000 0.930 104 D CB 0.533 41.466 40.800 0.221 0.000 1.161 104 D HN 0.217 nan 8.370 nan 0.000 0.447 105 L N 0.884 122.076 121.223 -0.052 0.000 2.514 105 L HA 0.037 4.376 4.340 -0.001 0.000 0.280 105 L C 1.446 178.169 176.870 -0.246 0.000 1.223 105 L CA 0.089 54.839 54.840 -0.150 0.000 0.864 105 L CB -0.036 41.968 42.059 -0.092 0.000 1.118 105 L HN 0.472 nan 8.230 nan 0.000 0.494 106 T N -0.696 113.614 114.554 -0.406 0.000 2.874 106 T HA 0.253 4.603 4.350 -0.001 0.000 0.281 106 T C -1.855 172.791 174.700 -0.091 0.000 0.994 106 T CA -1.796 60.090 62.100 -0.357 0.000 1.015 106 T CB 1.413 70.048 68.868 -0.388 0.000 1.028 106 T HN 0.337 nan 8.240 nan 0.000 0.523 107 P HA -0.065 nan 4.420 nan 0.000 0.216 107 P C 1.241 178.580 177.300 0.065 0.000 1.153 107 P CA 0.761 63.888 63.100 0.045 0.000 0.858 107 P CB -0.162 31.587 31.700 0.082 0.000 0.789 108 F N 0.697 120.630 119.950 -0.028 0.000 2.126 108 F HA -0.096 4.430 4.527 -0.001 0.000 0.299 108 F C 2.193 177.986 175.800 -0.012 0.000 1.096 108 F CA 2.089 60.090 58.000 0.001 0.000 1.255 108 F CB -1.117 37.885 39.000 0.004 0.000 0.997 108 F HN -0.138 nan 8.300 nan 0.000 0.479 109 G N -0.354 108.350 108.800 -0.160 0.000 2.432 109 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.219 109 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.219 109 G C 1.497 176.286 174.900 -0.186 0.000 1.135 109 G CA 0.876 45.829 45.100 -0.245 0.000 0.767 109 G HN 0.483 nan 8.290 nan 0.000 0.550 110 E N -0.300 119.825 120.200 -0.125 0.000 2.051 110 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 110 E C 2.471 179.017 176.600 -0.089 0.000 0.991 110 E CA 1.182 57.535 56.400 -0.080 0.000 0.799 110 E CB -0.117 29.556 29.700 -0.044 0.000 0.748 110 E HN 0.391 nan 8.360 nan 0.000 0.449 111 Q N 1.141 120.869 119.800 -0.119 0.000 2.167 111 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 111 Q C 1.913 177.826 176.000 -0.146 0.000 0.970 111 Q CA 1.495 57.236 55.803 -0.104 0.000 0.855 111 Q CB 0.023 28.725 28.738 -0.061 0.000 0.911 111 Q HN 0.275 nan 8.270 nan 0.000 0.438 112 Q N -0.782 118.841 119.800 -0.295 0.000 2.096 112 Q HA -0.163 4.176 4.340 -0.001 0.000 0.204 112 Q C 1.756 177.728 176.000 -0.048 0.000 0.982 112 Q CA 1.235 56.914 55.803 -0.206 0.000 0.850 112 Q CB -0.093 28.486 28.738 -0.266 0.000 0.901 112 Q HN 0.365 nan 8.270 nan 0.000 0.422 113 L N -0.114 121.095 121.223 -0.023 0.000 2.109 113 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 113 L C 2.357 179.268 176.870 0.069 0.000 1.086 113 L CA 0.974 55.868 54.840 0.090 0.000 0.760 113 L CB -0.818 41.299 42.059 0.097 0.000 0.910 113 L HN 0.150 nan 8.230 nan 0.000 0.437 114 V N 0.550 120.468 119.914 0.006 0.000 2.287 114 V HA -0.309 3.811 4.120 -0.001 0.000 0.248 114 V C 2.328 178.402 176.094 -0.034 0.000 1.053 114 V CA 1.814 64.103 62.300 -0.018 0.000 1.027 114 V CB -0.713 31.099 31.823 -0.017 0.000 0.646 114 V HN 0.466 nan 8.190 nan 0.000 0.447 115 N N -0.083 118.612 118.700 -0.009 0.000 2.104 115 N HA -0.157 4.583 4.740 -0.001 0.000 0.190 115 N C 2.143 177.665 175.510 0.019 0.000 1.024 115 N CA 1.799 54.860 53.050 0.017 0.000 0.853 115 N CB -0.613 37.905 38.487 0.052 0.000 1.008 115 N HN 0.443 nan 8.380 nan 0.000 0.424 116 S N -0.244 115.470 115.700 0.023 0.000 2.382 116 S HA -0.059 4.410 4.470 -0.001 0.000 0.228 116 S C 1.966 176.489 174.600 -0.129 0.000 1.027 116 S CA 1.521 59.760 58.200 0.065 0.000 0.991 116 S CB -0.628 62.694 63.200 0.202 0.000 0.823 116 S HN 0.489 nan 8.310 nan 0.000 0.469 117 G N 1.263 109.729 108.800 -0.557 0.000 2.408 117 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.217 117 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.217 117 G C 1.390 176.184 174.900 -0.177 0.000 1.150 117 G CA 0.817 45.309 45.100 -1.012 0.000 0.776 117 G HN 0.567 nan 8.290 nan 0.000 0.542 118 I N 0.424 120.948 120.570 -0.076 0.000 2.179 118 I HA -0.166 4.004 4.170 -0.001 0.000 0.242 118 I C 2.676 178.844 176.117 0.086 0.000 1.088 118 I CA 1.611 62.917 61.300 0.010 0.000 1.357 118 I CB -0.160 37.836 38.000 -0.006 0.000 1.051 118 I HN 0.154 nan 8.210 nan 0.000 0.409 119 K N 0.766 121.226 120.400 0.099 0.000 2.097 119 K HA -0.235 4.084 4.320 -0.001 0.000 0.206 119 K C 2.196 178.909 176.600 0.188 0.000 1.049 119 K CA 1.513 57.884 56.287 0.139 0.000 0.933 119 K CB -0.248 32.358 32.500 0.176 0.000 0.717 119 K HN 0.152 nan 8.250 nan 0.000 0.442 120 F N 0.520 120.552 119.950 0.137 0.000 2.134 120 F HA -0.201 4.326 4.527 -0.001 0.000 0.299 120 F C 1.975 177.927 175.800 0.255 0.000 1.097 120 F CA 1.453 59.590 58.000 0.229 0.000 1.264 120 F CB -0.703 38.535 39.000 0.397 0.000 1.001 120 F HN 0.127 nan 8.300 nan 0.000 0.479 121 Y N 1.202 121.523 120.300 0.034 0.000 2.128 121 Y HA -0.294 4.256 4.550 -0.000 0.000 0.284 121 Y C 2.591 178.361 175.900 -0.216 0.000 1.154 121 Y CA 2.427 60.410 58.100 -0.195 0.000 1.149 121 Y CB -0.641 37.611 38.460 -0.347 0.000 0.976 121 Y HN 0.205 nan 8.280 nan 0.000 0.505 122 Q N -0.370 119.401 119.800 -0.047 0.000 2.084 122 Q HA -0.241 4.099 4.340 -0.001 0.000 0.202 122 Q C 2.418 178.256 176.000 -0.270 0.000 0.978 122 Q CA 1.759 57.497 55.803 -0.108 0.000 0.844 122 Q CB -0.283 28.447 28.738 -0.014 0.000 0.898 122 Q HN 0.440 nan 8.270 nan 0.000 0.426 123 R N -0.282 120.023 120.500 -0.326 0.000 2.115 123 R HA -0.127 4.213 4.340 -0.001 0.000 0.230 123 R C 0.303 176.095 176.300 -0.847 0.000 1.111 123 R CA 1.111 56.865 56.100 -0.578 0.000 0.976 123 R CB 0.243 30.129 30.300 -0.690 0.000 0.870 123 R HN 0.243 nan 8.270 nan 0.000 0.445 124 Y N -0.150 119.868 120.300 -0.470 0.000 2.699 124 Y HA 0.251 4.801 4.550 -0.001 0.000 0.282 124 Y C 1.093 176.672 175.900 -0.535 0.000 1.058 124 Y CA -0.611 57.202 58.100 -0.479 0.000 1.194 124 Y CB 0.499 38.595 38.460 -0.606 0.000 1.193 124 Y HN -0.051 nan 8.280 nan 0.000 0.562 125 K N 1.115 121.224 120.400 -0.486 0.000 2.074 125 K HA -0.248 4.072 4.320 -0.001 0.000 0.209 125 K C 2.220 178.608 176.600 -0.355 0.000 1.048 125 K CA 1.580 57.494 56.287 -0.622 0.000 0.926 125 K CB -0.055 32.181 32.500 -0.440 0.000 0.713 125 K HN 0.442 nan 8.250 nan 0.000 0.444 126 A N 1.080 123.773 122.820 -0.212 0.000 1.917 126 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 126 A C 2.119 179.646 177.584 -0.095 0.000 1.182 126 A CA 1.554 53.518 52.037 -0.122 0.000 0.633 126 A CB -0.560 18.391 19.000 -0.082 0.000 0.819 126 A HN 0.361 nan 8.150 nan 0.000 0.448 127 L N -1.418 119.750 121.223 -0.091 0.000 2.127 127 L HA -0.042 4.298 4.340 -0.001 0.000 0.203 127 L C 3.032 179.871 176.870 -0.051 0.000 1.080 127 L CA 0.819 55.627 54.840 -0.054 0.000 0.768 127 L CB -0.405 41.632 42.059 -0.038 0.000 0.924 127 L HN 0.424 nan 8.230 nan 0.000 0.444 128 A N -0.007 122.733 122.820 -0.134 0.000 2.019 128 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 128 A C 2.243 179.859 177.584 0.053 0.000 1.164 128 A CA 1.130 53.145 52.037 -0.037 0.000 0.644 128 A CB -0.459 18.353 19.000 -0.312 0.000 0.805 128 A HN 0.307 nan 8.150 nan 0.000 0.449 129 R N 0.145 120.621 120.500 -0.041 0.000 2.154 129 R HA -0.153 4.186 4.340 -0.001 0.000 0.248 129 R C 1.998 178.343 176.300 0.074 0.000 1.155 129 R CA 1.823 57.960 56.100 0.060 0.000 0.979 129 R CB -0.233 30.073 30.300 0.010 0.000 0.869 129 R HN 0.704 nan 8.270 nan 0.000 0.452 130 S N -1.704 114.031 115.700 0.058 0.000 2.603 130 S HA 0.202 4.672 4.470 -0.001 0.000 0.232 130 S C 0.223 174.869 174.600 0.076 0.000 1.016 130 S CA -0.700 57.534 58.200 0.057 0.000 0.976 130 S CB 0.889 64.107 63.200 0.029 0.000 0.921 130 S HN -0.097 nan 8.310 nan 0.000 0.516 131 V N 2.239 122.221 119.914 0.113 0.000 2.459 131 V HA 0.513 4.633 4.120 -0.001 0.000 0.295 131 V C -0.515 175.702 176.094 0.204 0.000 1.029 131 V CA -0.747 61.623 62.300 0.117 0.000 0.874 131 V CB 1.824 33.695 31.823 0.079 0.000 0.985 131 V HN 0.265 nan 8.190 nan 0.000 0.438 132 V N 7.091 127.089 119.914 0.140 0.000 2.318 132 V HA 0.316 4.436 4.120 -0.001 0.000 0.271 132 V C -2.139 173.987 176.094 0.053 0.000 1.030 132 V CA -1.697 60.690 62.300 0.144 0.000 0.844 132 V CB 1.100 32.992 31.823 0.115 0.000 1.015 132 V HN 0.772 nan 8.190 nan 0.000 0.460 133 P HA 0.094 nan 4.420 nan 0.000 0.269 133 P C -0.690 176.583 177.300 -0.045 0.000 1.209 133 P CA -0.180 62.880 63.100 -0.067 0.000 0.776 133 P CB 0.365 31.988 31.700 -0.128 0.000 0.876 134 F N 3.543 123.363 119.950 -0.217 0.000 2.411 134 F HA 0.453 4.979 4.527 -0.001 0.000 0.355 134 F C -0.367 175.407 175.800 -0.044 0.000 1.117 134 F CA -0.278 57.644 58.000 -0.129 0.000 1.139 134 F CB 0.102 39.003 39.000 -0.165 0.000 1.120 134 F HN 0.106 nan 8.300 nan 0.000 0.493 135 I N 7.093 127.271 120.570 -0.653 0.000 2.465 135 I HA 0.493 4.663 4.170 -0.001 0.000 0.291 135 I C -0.591 175.283 176.117 -0.406 0.000 1.014 135 I CA -0.849 60.238 61.300 -0.355 0.000 1.093 135 I CB 1.984 39.886 38.000 -0.163 0.000 1.267 135 I HN 0.548 nan 8.210 nan 0.000 0.431 136 R N 4.110 124.523 120.500 -0.143 0.000 2.854 136 R HA 0.916 5.256 4.340 -0.001 0.000 0.271 136 R C -1.164 175.188 176.300 0.088 0.000 0.994 136 R CA -1.012 55.066 56.100 -0.037 0.000 0.945 136 R CB 2.492 32.835 30.300 0.071 0.000 1.194 136 R HN 0.692 nan 8.270 nan 0.000 0.476 137 A N 0.829 123.690 122.820 0.068 0.000 2.486 137 A HA 0.471 4.790 4.320 -0.001 0.000 0.300 137 A C -0.658 176.950 177.584 0.040 0.000 1.048 137 A CA -0.600 51.493 52.037 0.094 0.000 0.696 137 A CB 1.981 21.001 19.000 0.033 0.000 1.278 137 A HN 0.540 nan 8.150 nan 0.000 0.405 138 S N 0.564 116.288 115.700 0.039 0.000 2.572 138 S HA 0.393 4.863 4.470 -0.001 0.000 0.279 138 S C 1.090 175.697 174.600 0.012 0.000 1.341 138 S CA 0.415 58.635 58.200 0.033 0.000 1.043 138 S CB 0.393 63.642 63.200 0.082 0.000 0.887 138 S HN 1.590 nan 8.310 nan 0.000 0.516 139 G N 2.633 111.428 108.800 -0.008 0.000 3.102 139 G HA2 0.339 4.298 3.960 -0.001 0.000 0.264 139 G HA3 0.339 4.298 3.960 -0.001 0.000 0.264 139 G C -0.110 174.799 174.900 0.016 0.000 0.788 139 G CA -0.199 44.886 45.100 -0.026 0.000 2.029 139 G HN 0.601 nan 8.290 nan 0.000 0.608 140 S N 0.164 115.888 115.700 0.039 0.000 2.532 140 S HA 0.324 4.793 4.470 -0.001 0.000 0.299 140 S C 0.689 175.289 174.600 0.001 0.000 1.105 140 S CA -0.713 57.522 58.200 0.058 0.000 1.018 140 S CB 1.496 64.803 63.200 0.178 0.000 1.021 140 S HN 0.206 nan 8.310 nan 0.000 0.483 141 D N 3.476 123.872 120.400 -0.007 0.000 2.123 141 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 141 D C 2.093 178.364 176.300 -0.049 0.000 0.992 141 D CA 1.497 55.481 54.000 -0.027 0.000 0.833 141 D CB -0.089 40.702 40.800 -0.016 0.000 0.954 141 D HN 0.809 nan 8.370 nan 0.000 0.455 142 R N 0.423 120.884 120.500 -0.064 0.000 2.115 142 R HA -0.018 4.322 4.340 -0.001 0.000 0.230 142 R C 2.003 178.248 176.300 -0.092 0.000 1.111 142 R CA 0.841 56.877 56.100 -0.108 0.000 0.976 142 R CB -0.612 29.556 30.300 -0.221 0.000 0.870 142 R HN 0.058 nan 8.270 nan 0.000 0.445 143 V N 1.732 121.597 119.914 -0.082 0.000 2.323 143 V HA -0.150 3.970 4.120 -0.001 0.000 0.244 143 V C 2.408 178.422 176.094 -0.133 0.000 1.041 143 V CA 1.502 63.762 62.300 -0.067 0.000 1.025 143 V CB -0.357 31.396 31.823 -0.116 0.000 0.656 143 V HN 0.230 nan 8.190 nan 0.000 0.451 144 I N 0.843 121.342 120.570 -0.117 0.000 2.208 144 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 144 I C 2.675 178.676 176.117 -0.193 0.000 1.097 144 I CA 1.631 62.839 61.300 -0.152 0.000 1.363 144 I CB -0.616 37.327 38.000 -0.094 0.000 1.051 144 I HN 0.274 nan 8.210 nan 0.000 0.413 145 A N -0.048 122.689 122.820 -0.138 0.000 1.933 145 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 145 A C 2.486 179.971 177.584 -0.165 0.000 1.175 145 A CA 2.157 54.121 52.037 -0.122 0.000 0.628 145 A CB -0.701 18.253 19.000 -0.076 0.000 0.814 145 A HN 0.390 nan 8.150 nan 0.000 0.444 146 S N -0.389 115.197 115.700 -0.191 0.000 2.368 146 S HA -0.059 4.410 4.470 -0.001 0.000 0.225 146 S C 2.085 176.357 174.600 -0.547 0.000 1.030 146 S CA 1.098 59.165 58.200 -0.223 0.000 0.999 146 S CB -0.660 62.486 63.200 -0.090 0.000 0.844 146 S HN 0.774 nan 8.310 nan 0.000 0.459 147 G N 1.491 109.687 108.800 -1.007 0.000 2.446 147 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 147 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 147 G C 1.230 175.815 174.900 -0.524 0.000 1.168 147 G CA 0.828 45.039 45.100 -1.480 0.000 0.771 147 G HN 0.552 nan 8.290 nan 0.000 0.551 148 E N 0.250 120.267 120.200 -0.305 0.000 2.077 148 E HA -0.100 4.249 4.350 -0.001 0.000 0.193 148 E C 2.536 179.101 176.600 -0.058 0.000 0.989 148 E CA 0.838 57.160 56.400 -0.130 0.000 0.800 148 E CB -0.013 29.629 29.700 -0.097 0.000 0.746 148 E HN 0.192 nan 8.360 nan 0.000 0.452 149 K N 0.391 120.750 120.400 -0.069 0.000 2.103 149 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 149 K C 1.963 178.603 176.600 0.066 0.000 1.052 149 K CA 0.649 56.931 56.287 -0.008 0.000 0.945 149 K CB -0.416 32.071 32.500 -0.023 0.000 0.722 149 K HN 0.127 nan 8.250 nan 0.000 0.443 150 F N 2.057 121.967 119.950 -0.067 0.000 2.095 150 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 150 F C 2.050 177.928 175.800 0.129 0.000 1.104 150 F CA 1.280 59.324 58.000 0.075 0.000 1.232 150 F CB -0.228 38.889 39.000 0.195 0.000 0.987 150 F HN -0.125 nan 8.300 nan 0.000 0.475 151 I N 0.227 120.993 120.570 0.327 0.000 2.226 151 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 151 I C 2.281 178.504 176.117 0.176 0.000 1.100 151 I CA 1.637 63.093 61.300 0.260 0.000 1.374 151 I CB -0.595 37.497 38.000 0.153 0.000 1.057 151 I HN 0.216 nan 8.210 nan 0.000 0.413 152 E N 0.710 120.964 120.200 0.091 0.000 2.085 152 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 152 E C 2.299 178.914 176.600 0.025 0.000 0.994 152 E CA 1.375 57.802 56.400 0.045 0.000 0.801 152 E CB -0.368 29.342 29.700 0.016 0.000 0.743 152 E HN 0.624 nan 8.360 nan 0.000 0.453 153 G N 0.621 109.424 108.800 0.004 0.000 2.402 153 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 153 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 153 G C 1.358 176.239 174.900 -0.032 0.000 1.162 153 G CA 0.349 45.424 45.100 -0.042 0.000 0.777 153 G HN 0.214 nan 8.290 nan 0.000 0.539 154 F N 1.316 121.172 119.950 -0.156 0.000 2.095 154 F HA -0.136 4.390 4.527 -0.000 0.000 0.298 154 F C 2.909 178.643 175.800 -0.109 0.000 1.104 154 F CA 2.001 59.965 58.000 -0.060 0.000 1.232 154 F CB 0.032 39.081 39.000 0.082 0.000 0.987 154 F HN 0.080 nan 8.300 nan 0.000 0.475 155 Q N 0.158 119.994 119.800 0.061 0.000 2.119 155 Q HA -0.245 4.095 4.340 -0.001 0.000 0.201 155 Q C 2.261 178.139 176.000 -0.203 0.000 0.972 155 Q CA 1.693 57.451 55.803 -0.076 0.000 0.847 155 Q CB -0.694 28.073 28.738 0.048 0.000 0.903 155 Q HN 0.647 nan 8.270 nan 0.000 0.433 156 Q N 0.118 119.825 119.800 -0.155 0.000 2.050 156 Q HA -0.146 4.193 4.340 -0.001 0.000 0.202 156 Q C 1.924 177.766 176.000 -0.263 0.000 0.980 156 Q CA 1.614 57.321 55.803 -0.160 0.000 0.840 156 Q CB -0.061 28.617 28.738 -0.101 0.000 0.898 156 Q HN 0.324 nan 8.270 nan 0.000 0.424 157 A N 1.142 123.747 122.820 -0.358 0.000 1.902 157 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 157 A C 2.040 179.070 177.584 -0.922 0.000 1.181 157 A CA 1.667 53.406 52.037 -0.497 0.000 0.623 157 A CB -0.557 18.210 19.000 -0.388 0.000 0.818 157 A HN 0.417 nan 8.150 nan 0.000 0.443 158 K N -0.785 118.858 120.400 -1.263 0.000 2.097 158 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 158 K C 1.841 178.131 176.600 -0.516 0.000 1.050 158 K CA 1.354 56.903 56.287 -1.231 0.000 0.938 158 K CB -0.244 31.688 32.500 -0.946 0.000 0.718 158 K HN 0.326 nan 8.250 nan 0.000 0.442 159 L N 0.893 121.898 121.223 -0.363 0.000 2.141 159 L HA -0.025 4.314 4.340 -0.001 0.000 0.209 159 L C 2.002 178.772 176.870 -0.167 0.000 1.094 159 L CA 1.830 56.550 54.840 -0.200 0.000 0.763 159 L CB -0.482 41.491 42.059 -0.144 0.000 0.908 159 L HN 0.205 nan 8.230 nan 0.000 0.437 160 A N -1.681 121.021 122.820 -0.196 0.000 2.206 160 A HA -0.041 4.278 4.320 -0.001 0.000 0.211 160 A C 0.661 178.182 177.584 -0.105 0.000 1.158 160 A CA 0.503 52.461 52.037 -0.132 0.000 0.761 160 A CB -0.620 18.306 19.000 -0.122 0.000 0.801 160 A HN 0.452 nan 8.150 nan 0.000 0.473 161 D N -0.348 119.976 120.400 -0.127 0.000 2.396 161 D HA 0.363 5.002 4.640 -0.001 0.000 0.225 161 D C -2.045 174.236 176.300 -0.031 0.000 1.121 161 D CA -2.282 51.693 54.000 -0.042 0.000 0.853 161 D CB 1.329 42.155 40.800 0.044 0.000 1.043 161 D HN -0.020 nan 8.370 nan 0.000 0.500 162 P HA 0.075 nan 4.420 nan 0.000 0.228 162 P C 1.129 178.425 177.300 -0.008 0.000 1.151 162 P CA 0.432 63.520 63.100 -0.019 0.000 0.770 162 P CB 0.375 32.064 31.700 -0.017 0.000 0.786 163 G N -0.600 108.202 108.800 0.004 0.000 2.880 163 G HA2 0.216 4.176 3.960 -0.001 0.000 0.209 163 G HA3 0.216 4.176 3.960 -0.001 0.000 0.209 163 G C 0.556 175.468 174.900 0.021 0.000 1.157 163 G CA 0.142 45.248 45.100 0.008 0.000 0.779 163 G HN 0.399 nan 8.290 nan 0.000 0.539 164 A N 0.925 123.764 122.820 0.032 0.000 2.440 164 A HA 0.575 4.895 4.320 -0.001 0.000 0.251 164 A C 0.891 178.488 177.584 0.022 0.000 1.089 164 A CA 0.415 52.478 52.037 0.044 0.000 0.779 164 A CB 0.173 19.196 19.000 0.037 0.000 1.022 164 A HN 0.417 nan 8.150 nan 0.000 0.492 168 R N 0.975 121.504 120.500 0.049 0.000 2.507 168 R HA 0.339 4.678 4.340 -0.001 0.000 0.298 168 R C 0.376 176.714 176.300 0.063 0.000 0.999 168 R CA -0.346 55.779 56.100 0.042 0.000 1.082 168 R CB 0.622 30.922 30.300 0.000 0.000 1.246 168 R HN 0.510 nan 8.270 nan 0.000 0.553 169 A N 1.509 124.374 122.820 0.075 0.000 2.540 169 A HA 0.350 4.669 4.320 -0.001 0.000 0.239 169 A C 0.463 178.109 177.584 0.104 0.000 1.061 169 A CA 0.008 52.090 52.037 0.074 0.000 0.758 169 A CB 0.190 19.231 19.000 0.069 0.000 0.991 169 A HN 0.368 nan 8.150 nan 0.000 0.502 170 A N 4.899 127.771 122.820 0.086 0.000 2.450 170 A HA 0.574 4.893 4.320 -0.001 0.000 0.255 170 A C -1.838 175.803 177.584 0.095 0.000 1.096 170 A CA -1.198 50.903 52.037 0.106 0.000 0.778 170 A CB -0.385 18.660 19.000 0.075 0.000 1.031 170 A HN 0.730 nan 8.150 nan 0.000 0.494 171 P HA 0.423 nan 4.420 nan 0.000 0.275 171 P C -0.363 176.948 177.300 0.019 0.000 1.228 171 P CA 0.002 63.131 63.100 0.047 0.000 0.786 171 P CB 1.214 32.919 31.700 0.009 0.000 0.927 172 A N 3.058 125.868 122.820 -0.016 0.000 2.311 172 A HA 0.568 4.888 4.320 -0.001 0.000 0.334 172 A C 0.204 177.734 177.584 -0.090 0.000 1.139 172 A CA -1.041 50.974 52.037 -0.036 0.000 0.830 172 A CB 0.418 19.402 19.000 -0.026 0.000 1.234 172 A HN 0.520 nan 8.150 nan 0.000 0.483 173 I N 2.053 122.569 120.570 -0.090 0.000 2.406 173 I HA 0.022 4.192 4.170 -0.001 0.000 0.293 173 I C 0.958 176.991 176.117 -0.139 0.000 1.101 173 I CA 0.050 61.275 61.300 -0.125 0.000 1.334 173 I CB 0.761 38.702 38.000 -0.098 0.000 1.421 173 I HN 0.683 nan 8.210 nan 0.000 0.513 174 S N 4.505 120.052 115.700 -0.255 0.000 2.436 174 S HA 0.068 4.538 4.470 -0.001 0.000 0.228 174 S C 0.551 175.105 174.600 -0.075 0.000 1.014 174 S CA 0.377 58.465 58.200 -0.188 0.000 0.950 174 S CB 0.259 63.259 63.200 -0.334 0.000 0.784 174 S HN 0.456 nan 8.310 nan 0.000 0.504 175 V N 2.062 121.919 119.914 -0.095 0.000 2.623 175 V HA 0.463 4.582 4.120 -0.001 0.000 0.304 175 V C -0.897 175.192 176.094 -0.009 0.000 1.054 175 V CA -0.566 61.742 62.300 0.013 0.000 0.882 175 V CB 1.798 33.690 31.823 0.116 0.000 1.002 175 V HN 0.184 nan 8.190 nan 0.000 0.424 176 I N 5.625 126.185 120.570 -0.016 0.000 2.355 176 I HA 0.467 4.637 4.170 -0.001 0.000 0.288 176 I C -0.466 175.599 176.117 -0.086 0.000 0.999 176 I CA -0.377 60.898 61.300 -0.041 0.000 1.163 176 I CB 1.571 39.541 38.000 -0.050 0.000 1.316 176 I HN 0.473 nan 8.210 nan 0.000 0.454 177 I N 8.515 129.028 120.570 -0.094 0.000 2.312 177 I HA 0.279 4.449 4.170 -0.001 0.000 0.291 177 I C -2.191 173.713 176.117 -0.356 0.000 1.031 177 I CA -1.920 59.245 61.300 -0.224 0.000 1.293 177 I CB 0.553 38.517 38.000 -0.060 0.000 1.403 177 I HN 0.199 nan 8.210 nan 0.000 0.484 178 P HA 0.024 nan 4.420 nan 0.000 0.267 178 P C -0.830 176.296 177.300 -0.289 0.000 1.200 178 P CA -0.000 62.809 63.100 -0.485 0.000 0.772 178 P CB 0.452 31.769 31.700 -0.638 0.000 0.855 179 E N 1.002 121.139 120.200 -0.105 0.000 2.081 179 E HA 0.464 4.814 4.350 -0.001 0.000 0.276 179 E C -0.494 176.119 176.600 0.021 0.000 0.950 179 E CA -0.290 56.100 56.400 -0.016 0.000 0.776 179 E CB 0.878 30.577 29.700 -0.002 0.000 1.094 179 E HN 0.225 nan 8.360 nan 0.000 0.402 180 S N 2.118 117.868 115.700 0.083 0.000 2.543 180 S HA 0.049 4.519 4.470 -0.001 0.000 0.274 180 S C 0.387 175.074 174.600 0.145 0.000 1.149 180 S CA -0.686 57.585 58.200 0.118 0.000 0.866 180 S CB 1.677 64.984 63.200 0.178 0.000 1.111 180 S HN 0.640 nan 8.310 nan 0.000 0.457 181 E N 1.202 121.475 120.200 0.121 0.000 2.396 181 E HA -0.104 4.246 4.350 -0.001 0.000 0.200 181 E C 0.916 177.608 176.600 0.153 0.000 1.023 181 E CA 1.671 58.150 56.400 0.132 0.000 0.857 181 E CB 0.053 29.815 29.700 0.103 0.000 0.775 181 E HN 0.709 nan 8.360 nan 0.000 0.525 182 T N -2.623 112.025 114.554 0.155 0.000 3.111 182 T HA 0.162 4.512 4.350 -0.001 0.000 0.284 182 T C -0.254 174.526 174.700 0.133 0.000 0.983 182 T CA -0.606 61.570 62.100 0.127 0.000 0.900 182 T CB -0.073 68.845 68.868 0.083 0.000 1.132 182 T HN -0.011 nan 8.240 nan 0.000 0.531 183 F N 3.197 123.192 119.950 0.076 0.000 2.411 183 F HA 0.565 5.092 4.527 -0.000 0.000 0.352 183 F C -0.620 175.232 175.800 0.088 0.000 1.123 183 F CA -1.759 56.282 58.000 0.069 0.000 1.044 183 F CB 1.040 40.075 39.000 0.058 0.000 1.135 183 F HN -0.103 nan 8.300 nan 0.000 0.461 184 N N 4.638 123.378 118.700 0.067 0.000 2.406 184 N HA 0.045 4.785 4.740 -0.001 0.000 0.265 184 N C -0.935 174.783 175.510 0.348 0.000 1.203 184 N CA 0.105 53.251 53.050 0.159 0.000 0.945 184 N CB 0.003 38.481 38.487 -0.016 0.000 1.165 184 N HN 0.448 nan 8.380 nan 0.000 0.485 185 N N 0.844 119.736 118.700 0.320 0.000 2.491 185 N HA 0.119 4.858 4.740 -0.001 0.000 0.274 185 N C 0.563 176.183 175.510 0.184 0.000 1.023 185 N CA -0.470 52.744 53.050 0.273 0.000 0.902 185 N CB 0.855 39.478 38.487 0.227 0.000 1.267 185 N HN 0.370 nan 8.380 nan 0.000 0.503 186 T N 0.785 115.437 114.554 0.163 0.000 3.072 186 T HA 0.035 4.384 4.350 -0.001 0.000 0.266 186 T C 1.433 176.230 174.700 0.161 0.000 1.127 186 T CA 0.709 62.904 62.100 0.157 0.000 1.107 186 T CB -0.087 68.896 68.868 0.192 0.000 0.910 186 T HN 0.477 nan 8.240 nan 0.000 0.513 187 L N 0.153 121.461 121.223 0.142 0.000 2.640 187 L HA 0.463 4.803 4.340 -0.001 0.000 0.230 187 L C -0.045 176.902 176.870 0.128 0.000 1.123 187 L CA -0.129 54.763 54.840 0.087 0.000 0.900 187 L CB 0.223 42.331 42.059 0.081 0.000 1.146 187 L HN 0.194 nan 8.230 nan 0.000 0.484 188 D N -0.553 119.931 120.400 0.140 0.000 2.861 188 D HA 0.169 4.808 4.640 -0.001 0.000 0.216 188 D C -0.371 175.981 176.300 0.086 0.000 1.323 188 D CA -0.511 53.556 54.000 0.111 0.000 0.917 188 D CB 0.898 41.749 40.800 0.085 0.000 1.582 188 D HN 0.182 nan 8.370 nan 0.000 0.576 189 H N 1.576 120.731 119.070 0.142 0.000 2.852 189 H HA 0.522 5.077 4.556 -0.001 0.000 0.362 189 H C 1.123 176.584 175.328 0.222 0.000 1.122 189 H CA 0.540 56.709 56.048 0.202 0.000 1.419 189 H CB 1.321 31.242 29.762 0.265 0.000 1.401 189 H HN 0.484 nan 8.280 nan 0.000 0.609 190 G N 1.117 110.109 108.800 0.321 0.000 4.258 190 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.208 190 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.208 190 G C 0.867 175.928 174.900 0.269 0.000 0.777 190 G CA 0.160 45.410 45.100 0.251 0.000 0.836 190 G HN 0.916 nan 8.290 nan 0.000 0.499 191 V N -1.593 118.513 119.914 0.322 0.000 3.506 191 V HA 0.304 4.424 4.120 -0.001 0.000 0.263 191 V C 1.352 177.635 176.094 0.316 0.000 1.203 191 V CA 0.342 62.845 62.300 0.338 0.000 1.133 191 V CB -0.295 31.768 31.823 0.400 0.000 0.802 191 V HN 0.481 nan 8.190 nan 0.000 0.459 192 c N 2.762 121.447 118.600 0.143 0.000 2.311 192 c HA 0.367 4.937 4.570 -0.001 0.000 0.357 192 c C 2.081 176.088 174.090 -0.138 0.000 1.086 192 c CA 0.667 56.810 56.329 -0.310 0.000 1.486 192 c CB -1.331 40.877 42.510 -0.503 0.000 1.974 192 c HN 0.678 nan 8.230 nan 0.000 0.508 193 T N 3.001 117.488 114.554 -0.113 0.000 2.665 193 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 193 T C 1.942 176.604 174.700 -0.064 0.000 1.035 193 T CA 1.909 64.014 62.100 0.007 0.000 1.151 193 T CB -0.120 68.821 68.868 0.121 0.000 0.862 193 T HN 0.842 nan 8.240 nan 0.000 0.438 194 K N 0.017 120.318 120.400 -0.164 0.000 2.057 194 K HA -0.096 4.223 4.320 -0.001 0.000 0.207 194 K C 2.111 178.649 176.600 -0.102 0.000 1.049 194 K CA 1.179 57.386 56.287 -0.132 0.000 0.931 194 K CB -0.330 32.068 32.500 -0.170 0.000 0.714 194 K HN 0.310 nan 8.250 nan 0.000 0.440 195 F N 2.451 122.269 119.950 -0.220 0.000 2.134 195 F HA -0.165 4.362 4.527 -0.001 0.000 0.299 195 F C 1.930 177.662 175.800 -0.115 0.000 1.097 195 F CA 1.530 59.425 58.000 -0.176 0.000 1.264 195 F CB -0.037 38.854 39.000 -0.182 0.000 1.001 195 F HN 0.078 nan 8.300 nan 0.000 0.479 196 E N 0.403 120.536 120.200 -0.112 0.000 2.265 196 E HA -0.130 4.220 4.350 -0.001 0.000 0.196 196 E C 2.139 178.628 176.600 -0.185 0.000 0.996 196 E CA 0.989 57.314 56.400 -0.126 0.000 0.832 196 E CB -0.623 29.125 29.700 0.079 0.000 0.756 196 E HN 0.504 nan 8.360 nan 0.000 0.491 197 A N 0.834 123.551 122.820 -0.173 0.000 2.218 197 A HA 0.039 4.358 4.320 -0.001 0.000 0.209 197 A C 1.387 178.856 177.584 -0.192 0.000 1.168 197 A CA -0.006 51.946 52.037 -0.142 0.000 0.804 197 A CB 0.069 19.014 19.000 -0.092 0.000 0.834 197 A HN 0.079 nan 8.150 nan 0.000 0.482 198 S N 0.095 115.608 115.700 -0.312 0.000 2.549 198 S HA 0.149 4.618 4.470 -0.001 0.000 0.286 198 S C 0.736 175.177 174.600 -0.264 0.000 1.314 198 S CA -0.157 57.857 58.200 -0.311 0.000 1.062 198 S CB 0.373 63.293 63.200 -0.465 0.000 0.865 198 S HN 0.441 nan 8.310 nan 0.000 0.498 199 Q N 3.547 123.239 119.800 -0.180 0.000 2.217 199 Q HA 0.154 4.494 4.340 -0.001 0.000 0.217 199 Q C 1.410 177.336 176.000 -0.123 0.000 0.844 199 Q CA -0.148 55.575 55.803 -0.135 0.000 0.957 199 Q CB -0.032 28.650 28.738 -0.092 0.000 1.127 199 Q HN 0.739 nan 8.270 nan 0.000 0.503 200 L N 0.794 121.931 121.223 -0.142 0.000 1.989 200 L HA -0.081 4.259 4.340 -0.001 0.000 0.211 200 L C 1.972 178.787 176.870 -0.092 0.000 1.071 200 L CA 2.517 57.290 54.840 -0.112 0.000 0.749 200 L CB -0.998 41.004 42.059 -0.095 0.000 0.890 200 L HN 0.255 nan 8.230 nan 0.000 0.431 201 G N -1.155 107.584 108.800 -0.101 0.000 2.476 201 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.218 201 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.218 201 G C 1.305 176.192 174.900 -0.022 0.000 1.164 201 G CA 0.970 46.043 45.100 -0.045 0.000 0.768 201 G HN 0.457 nan 8.290 nan 0.000 0.560 202 D N 0.520 120.896 120.400 -0.040 0.000 2.144 202 D HA -0.051 4.588 4.640 -0.001 0.000 0.199 202 D C 2.466 178.761 176.300 -0.008 0.000 0.984 202 D CA 0.938 54.933 54.000 -0.008 0.000 0.834 202 D CB -0.205 40.585 40.800 -0.016 0.000 0.955 202 D HN 0.491 nan 8.370 nan 0.000 0.465 203 E N 0.076 120.254 120.200 -0.036 0.000 2.072 203 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 203 E C 2.290 178.868 176.600 -0.036 0.000 0.985 203 E CA 0.431 56.809 56.400 -0.038 0.000 0.801 203 E CB 0.189 29.854 29.700 -0.059 0.000 0.750 203 E HN 0.052 nan 8.360 nan 0.000 0.452 204 V N 1.405 121.278 119.914 -0.068 0.000 2.295 204 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 204 V C 2.334 178.448 176.094 0.032 0.000 1.049 204 V CA 1.862 64.110 62.300 -0.087 0.000 1.024 204 V CB -0.735 30.946 31.823 -0.237 0.000 0.648 204 V HN 0.322 nan 8.190 nan 0.000 0.447 205 A N 0.106 122.956 122.820 0.050 0.000 1.883 205 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 205 A C 2.436 180.106 177.584 0.144 0.000 1.186 205 A CA 2.385 54.492 52.037 0.117 0.000 0.624 205 A CB -0.916 18.138 19.000 0.089 0.000 0.822 205 A HN 0.592 nan 8.150 nan 0.000 0.444 206 A N -0.058 122.809 122.820 0.079 0.000 1.902 206 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 206 A C 1.941 179.557 177.584 0.053 0.000 1.181 206 A CA 2.009 54.078 52.037 0.054 0.000 0.623 206 A CB -0.679 18.335 19.000 0.023 0.000 0.818 206 A HN 0.544 nan 8.150 nan 0.000 0.443 207 N N -1.122 117.616 118.700 0.064 0.000 2.120 207 N HA -0.116 4.624 4.740 -0.001 0.000 0.188 207 N C 1.352 176.934 175.510 0.120 0.000 1.024 207 N CA 1.456 54.544 53.050 0.064 0.000 0.852 207 N CB -0.545 37.972 38.487 0.051 0.000 1.003 207 N HN 0.521 nan 8.380 nan 0.000 0.424 208 F N 1.474 121.463 119.950 0.064 0.000 2.186 208 F HA -0.089 4.438 4.527 -0.001 0.000 0.299 208 F C 2.179 178.098 175.800 0.198 0.000 1.090 208 F CA 1.114 59.207 58.000 0.155 0.000 1.307 208 F CB -0.612 38.505 39.000 0.195 0.000 1.019 208 F HN -0.059 nan 8.300 nan 0.000 0.489 209 T N 0.451 115.086 114.554 0.136 0.000 2.720 209 T HA -0.210 4.140 4.350 -0.001 0.000 0.268 209 T C 2.179 176.649 174.700 -0.383 0.000 1.037 209 T CA 1.402 63.375 62.100 -0.211 0.000 1.144 209 T CB -0.758 68.062 68.868 -0.080 0.000 0.864 209 T HN 0.358 nan 8.240 nan 0.000 0.444 210 A N 0.825 123.536 122.820 -0.182 0.000 2.019 210 A HA 0.047 4.367 4.320 -0.001 0.000 0.219 210 A C 2.241 179.721 177.584 -0.174 0.000 1.164 210 A CA 1.010 52.952 52.037 -0.158 0.000 0.644 210 A CB -0.670 18.283 19.000 -0.078 0.000 0.805 210 A HN 0.494 nan 8.150 nan 0.000 0.449 211 L N -1.672 119.432 121.223 -0.198 0.000 2.044 211 L HA -0.088 4.251 4.340 -0.001 0.000 0.205 211 L C 2.504 179.285 176.870 -0.150 0.000 1.075 211 L CA 1.814 56.551 54.840 -0.172 0.000 0.747 211 L CB -0.532 41.399 42.059 -0.212 0.000 0.903 211 L HN 0.703 nan 8.230 nan 0.000 0.435 212 F N -1.342 118.424 119.950 -0.306 0.000 2.656 212 F HA 0.405 4.931 4.527 -0.001 0.000 0.291 212 F C 2.228 177.966 175.800 -0.103 0.000 1.122 212 F CA 0.316 58.188 58.000 -0.213 0.000 1.427 212 F CB -0.550 38.285 39.000 -0.274 0.000 1.125 212 F HN -0.130 nan 8.300 nan 0.000 0.583 213 A N 1.520 123.892 122.820 -0.747 0.000 1.929 213 A HA 0.107 4.426 4.320 -0.001 0.000 0.216 213 A C -0.155 177.321 177.584 -0.180 0.000 1.176 213 A CA 1.056 52.778 52.037 -0.525 0.000 0.628 213 A CB -1.947 16.714 19.000 -0.566 0.000 0.816 213 A HN 0.324 nan 8.150 nan 0.000 0.444 214 P HA -0.172 nan 4.420 nan 0.000 0.216 214 P C 0.479 177.770 177.300 -0.016 0.000 1.157 214 P CA 1.641 64.703 63.100 -0.064 0.000 0.880 214 P CB -0.097 31.566 31.700 -0.060 0.000 0.791 215 D N -1.141 119.262 120.400 0.005 0.000 2.144 215 D HA -0.094 4.545 4.640 -0.001 0.000 0.199 215 D C 1.948 178.291 176.300 0.072 0.000 0.984 215 D CA 0.919 54.943 54.000 0.040 0.000 0.834 215 D CB -0.612 40.220 40.800 0.054 0.000 0.955 215 D HN 0.212 nan 8.370 nan 0.000 0.465 216 I N 0.328 120.955 120.570 0.095 0.000 2.286 216 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 216 I C 2.547 178.747 176.117 0.139 0.000 1.104 216 I CA 0.631 62.028 61.300 0.162 0.000 1.397 216 I CB -0.180 37.963 38.000 0.237 0.000 1.072 216 I HN -0.089 nan 8.210 nan 0.000 0.417 217 R N 1.609 122.156 120.500 0.079 0.000 2.096 217 R HA -0.226 4.114 4.340 -0.001 0.000 0.240 217 R C 2.372 178.690 176.300 0.030 0.000 1.139 217 R CA 1.948 58.078 56.100 0.051 0.000 0.952 217 R CB -0.347 29.958 30.300 0.009 0.000 0.854 217 R HN 0.350 nan 8.270 nan 0.000 0.436 218 A N 0.954 123.789 122.820 0.025 0.000 1.902 218 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 218 A C 2.249 179.848 177.584 0.025 0.000 1.181 218 A CA 1.625 53.670 52.037 0.013 0.000 0.623 218 A CB -0.635 18.374 19.000 0.014 0.000 0.818 218 A HN 0.477 nan 8.150 nan 0.000 0.443 219 R N -0.505 120.035 120.500 0.066 0.000 2.075 219 R HA -0.044 4.295 4.340 -0.001 0.000 0.232 219 R C 2.328 178.680 176.300 0.086 0.000 1.126 219 R CA 1.382 57.553 56.100 0.118 0.000 0.963 219 R CB -0.422 29.966 30.300 0.148 0.000 0.858 219 R HN 0.418 nan 8.270 nan 0.000 0.435 220 A N 1.133 123.952 122.820 -0.002 0.000 1.908 220 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 220 A C 1.910 179.292 177.584 -0.337 0.000 1.181 220 A CA 1.730 53.593 52.037 -0.291 0.000 0.627 220 A CB -0.499 18.498 19.000 -0.006 0.000 0.818 220 A HN 0.524 nan 8.150 nan 0.000 0.445 221 E N -0.654 119.458 120.200 -0.146 0.000 2.153 221 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 221 E C 2.033 178.540 176.600 -0.154 0.000 0.988 221 E CA 1.193 57.509 56.400 -0.140 0.000 0.811 221 E CB -0.106 29.546 29.700 -0.080 0.000 0.746 221 E HN 0.621 nan 8.360 nan 0.000 0.466 222 K N 0.122 120.452 120.400 -0.116 0.000 2.147 222 K HA -0.132 4.188 4.320 -0.001 0.000 0.205 222 K C 1.625 178.072 176.600 -0.255 0.000 1.049 222 K CA 1.050 57.248 56.287 -0.149 0.000 0.936 222 K CB 0.091 32.525 32.500 -0.110 0.000 0.722 222 K HN 0.288 nan 8.250 nan 0.000 0.446 223 H N -1.062 117.802 119.070 -0.344 0.000 2.553 223 H HA 0.107 4.662 4.556 -0.001 0.000 0.265 223 H C -0.017 175.059 175.328 -0.420 0.000 0.964 223 H CA 0.440 56.262 56.048 -0.376 0.000 1.156 223 H CB 0.575 30.005 29.762 -0.554 0.000 1.411 223 H HN 0.057 nan 8.280 nan 0.000 0.558 224 L N 2.946 123.967 121.223 -0.337 0.000 2.594 224 L HA 0.272 4.612 4.340 -0.001 0.000 0.245 224 L C -2.541 174.156 176.870 -0.289 0.000 1.460 224 L CA -1.786 52.834 54.840 -0.368 0.000 0.865 224 L CB 1.331 43.177 42.059 -0.355 0.000 1.131 224 L HN -0.134 nan 8.230 nan 0.000 0.506 225 P HA 0.091 nan 4.420 nan 0.000 0.265 225 P C 0.988 178.177 177.300 -0.184 0.000 1.193 225 P CA 1.018 64.006 63.100 -0.187 0.000 0.765 225 P CB 1.333 32.937 31.700 -0.160 0.000 0.823 226 G N 1.298 110.018 108.800 -0.134 0.000 2.232 226 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.226 226 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.226 226 G C -0.131 174.712 174.900 -0.094 0.000 0.996 226 G CA -0.180 44.855 45.100 -0.108 0.000 0.626 226 G HN 0.549 nan 8.290 nan 0.000 0.509 227 V N 1.805 121.651 119.914 -0.113 0.000 2.481 227 V HA 0.666 4.785 4.120 -0.001 0.000 0.286 227 V C 0.353 176.411 176.094 -0.059 0.000 1.042 227 V CA 0.169 62.420 62.300 -0.081 0.000 0.928 227 V CB 1.713 33.478 31.823 -0.097 0.000 0.986 227 V HN 0.261 nan 8.190 nan 0.000 0.462 228 T N 6.685 121.219 114.554 -0.033 0.000 2.772 228 T HA 0.623 4.973 4.350 -0.001 0.000 0.288 228 T C -0.361 174.337 174.700 -0.004 0.000 0.994 228 T CA -0.229 61.858 62.100 -0.022 0.000 0.951 228 T CB 0.640 69.498 68.868 -0.017 0.000 0.933 228 T HN 0.322 nan 8.240 nan 0.000 0.447 229 L N 2.826 124.049 121.223 -0.000 0.000 2.334 229 L HA 0.701 5.041 4.340 -0.001 0.000 0.270 229 L C 1.067 177.944 176.870 0.013 0.000 1.018 229 L CA -1.007 53.846 54.840 0.021 0.000 0.811 229 L CB 1.729 43.810 42.059 0.037 0.000 1.271 229 L HN 0.656 nan 8.230 nan 0.000 0.443 230 T N -4.307 110.259 114.554 0.021 0.000 2.948 230 T HA 0.246 4.595 4.350 -0.001 0.000 0.285 230 T C 0.453 175.153 174.700 -0.001 0.000 1.019 230 T CA -0.762 61.342 62.100 0.007 0.000 1.013 230 T CB 1.554 70.430 68.868 0.012 0.000 1.117 230 T HN 0.454 nan 8.240 nan 0.000 0.533 231 D N 0.124 120.506 120.400 -0.031 0.000 2.123 231 D HA -0.132 4.508 4.640 -0.001 0.000 0.196 231 D C 1.793 178.068 176.300 -0.042 0.000 0.992 231 D CA 1.556 55.511 54.000 -0.075 0.000 0.833 231 D CB -0.231 40.501 40.800 -0.114 0.000 0.954 231 D HN 0.880 nan 8.370 nan 0.000 0.455 232 E N 0.549 120.750 120.200 0.002 0.000 2.097 232 E HA -0.210 4.139 4.350 -0.001 0.000 0.196 232 E C 1.269 177.922 176.600 0.088 0.000 1.000 232 E CA 1.333 57.764 56.400 0.051 0.000 0.804 232 E CB 0.145 29.878 29.700 0.056 0.000 0.740 232 E HN 0.139 nan 8.360 nan 0.000 0.454 233 D N 0.046 120.494 120.400 0.080 0.000 2.144 233 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 233 D C 2.075 178.452 176.300 0.128 0.000 0.984 233 D CA 0.916 54.984 54.000 0.113 0.000 0.834 233 D CB -0.173 40.687 40.800 0.100 0.000 0.955 233 D HN 0.135 nan 8.370 nan 0.000 0.465 234 V N 0.832 120.802 119.914 0.094 0.000 2.295 234 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 234 V C 2.677 178.809 176.094 0.063 0.000 1.049 234 V CA 1.089 63.451 62.300 0.104 0.000 1.024 234 V CB -0.423 31.416 31.823 0.028 0.000 0.648 234 V HN 0.065 nan 8.190 nan 0.000 0.447 235 V N -0.358 119.608 119.914 0.086 0.000 2.407 235 V HA -0.228 3.892 4.120 -0.001 0.000 0.248 235 V C 2.541 178.750 176.094 0.191 0.000 1.055 235 V CA 2.186 64.599 62.300 0.189 0.000 1.049 235 V CB -0.665 31.299 31.823 0.235 0.000 0.662 235 V HN 0.547 nan 8.190 nan 0.000 0.455 236 S N 0.251 116.054 115.700 0.172 0.000 2.359 236 S HA -0.151 4.318 4.470 -0.001 0.000 0.224 236 S C 1.913 176.448 174.600 -0.109 0.000 1.035 236 S CA 1.615 59.878 58.200 0.105 0.000 1.018 236 S CB -0.401 62.936 63.200 0.228 0.000 0.876 236 S HN 0.481 nan 8.310 nan 0.000 0.448 237 L N 0.694 121.948 121.223 0.053 0.000 2.083 237 L HA -0.121 4.219 4.340 -0.001 0.000 0.209 237 L C 2.509 179.433 176.870 0.090 0.000 1.083 237 L CA 1.136 56.077 54.840 0.167 0.000 0.752 237 L CB -0.513 41.858 42.059 0.520 0.000 0.899 237 L HN 0.356 nan 8.230 nan 0.000 0.433 238 M N -0.805 118.688 119.600 -0.179 0.000 2.156 238 M HA -0.165 4.315 4.480 -0.001 0.000 0.264 238 M C 1.762 177.926 176.300 -0.228 0.000 1.067 238 M CA 1.346 56.367 55.300 -0.464 0.000 1.131 238 M CB -0.485 31.561 32.600 -0.922 0.000 1.368 238 M HN 0.148 nan 8.290 nan 0.000 0.416 239 D N 0.511 120.874 120.400 -0.061 0.000 2.158 239 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 239 D C 1.904 178.092 176.300 -0.187 0.000 0.995 239 D CA 1.272 55.304 54.000 0.053 0.000 0.846 239 D CB -0.184 40.733 40.800 0.195 0.000 0.941 239 D HN 0.251 nan 8.370 nan 0.000 0.456 240 M N 0.335 119.681 119.600 -0.422 0.000 2.279 240 M HA -0.119 4.361 4.480 -0.001 0.000 0.264 240 M C 2.469 178.495 176.300 -0.457 0.000 1.062 240 M CA 0.527 55.462 55.300 -0.609 0.000 1.099 240 M CB -1.119 30.682 32.600 -1.331 0.000 1.394 240 M HN 0.252 nan 8.290 nan 0.000 0.426 241 c N 0.669 119.098 118.600 -0.286 0.000 2.436 241 c HA -0.169 4.401 4.570 -0.001 0.000 0.277 241 c C 3.169 176.811 174.090 -0.747 0.000 1.241 241 c CA 1.942 58.113 56.329 -0.265 0.000 1.721 241 c CB -1.016 41.481 42.510 -0.023 0.000 2.043 241 c HN 0.693 nan 8.230 nan 0.000 0.472 242 S N 0.535 115.509 115.700 -1.210 0.000 2.345 242 S HA -0.115 4.354 4.470 -0.001 0.000 0.220 242 S C 1.673 175.885 174.600 -0.647 0.000 1.031 242 S CA 1.721 59.077 58.200 -1.406 0.000 0.996 242 S CB -1.134 61.344 63.200 -1.204 0.000 0.882 242 S HN 0.571 nan 8.310 nan 0.000 0.445 243 F N 2.553 122.306 119.950 -0.328 0.000 2.134 243 F HA 0.018 4.545 4.527 -0.001 0.000 0.299 243 F C 2.486 178.211 175.800 -0.125 0.000 1.097 243 F CA 1.291 59.198 58.000 -0.155 0.000 1.264 243 F CB -0.930 38.014 39.000 -0.094 0.000 1.001 243 F HN 0.257 nan 8.300 nan 0.000 0.479 244 D N -0.704 119.703 120.400 0.011 0.000 2.117 244 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 244 D C 2.102 178.410 176.300 0.013 0.000 0.982 244 D CA 1.665 55.696 54.000 0.052 0.000 0.828 244 D CB -0.166 40.694 40.800 0.101 0.000 0.967 244 D HN 0.092 nan 8.370 nan 0.000 0.464 245 T N -0.434 114.067 114.554 -0.088 0.000 2.720 245 T HA -0.153 4.197 4.350 -0.001 0.000 0.268 245 T C 1.957 176.590 174.700 -0.111 0.000 1.037 245 T CA 1.769 63.822 62.100 -0.079 0.000 1.144 245 T CB -0.356 68.463 68.868 -0.082 0.000 0.864 245 T HN 0.234 nan 8.240 nan 0.000 0.444 246 V N -0.661 119.175 119.914 -0.131 0.000 3.461 246 V HA 0.462 4.581 4.120 -0.001 0.000 0.267 246 V C 2.048 178.112 176.094 -0.051 0.000 1.186 246 V CA 0.879 63.089 62.300 -0.150 0.000 1.154 246 V CB -0.961 30.822 31.823 -0.067 0.000 0.802 246 V HN 0.403 nan 8.190 nan 0.000 0.474 247 A N 1.936 124.757 122.820 0.002 0.000 2.035 247 A HA 0.183 4.502 4.320 -0.001 0.000 0.208 247 A C 2.371 180.011 177.584 0.094 0.000 1.206 247 A CA 0.648 52.729 52.037 0.073 0.000 0.773 247 A CB -0.211 18.909 19.000 0.201 0.000 0.878 247 A HN 0.616 nan 8.150 nan 0.000 0.469 248 R N 0.417 120.958 120.500 0.069 0.000 2.153 248 R HA 0.005 4.345 4.340 -0.001 0.000 0.218 248 R C 0.414 176.749 176.300 0.059 0.000 1.072 248 R CA 1.506 57.649 56.100 0.073 0.000 0.990 248 R CB -0.686 29.663 30.300 0.082 0.000 0.889 248 R HN 0.429 nan 8.270 nan 0.000 0.452 249 T N -2.123 112.460 114.554 0.048 0.000 2.916 249 T HA 0.261 4.611 4.350 -0.001 0.000 0.292 249 T C 0.852 175.600 174.700 0.080 0.000 1.055 249 T CA -0.403 61.731 62.100 0.056 0.000 1.009 249 T CB 2.011 70.907 68.868 0.046 0.000 1.118 249 T HN 0.114 nan 8.240 nan 0.000 0.497 250 S N 0.418 116.177 115.700 0.099 0.000 2.423 250 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 250 S C 1.054 175.789 174.600 0.225 0.000 1.014 250 S CA 1.218 59.501 58.200 0.138 0.000 0.965 250 S CB -0.626 62.640 63.200 0.109 0.000 0.785 250 S HN 0.908 nan 8.310 nan 0.000 0.495 251 D N 0.340 120.859 120.400 0.200 0.000 2.440 251 D HA 0.451 5.090 4.640 -0.001 0.000 0.216 251 D C 0.730 177.132 176.300 0.170 0.000 1.150 251 D CA 0.222 54.402 54.000 0.300 0.000 0.832 251 D CB -0.251 40.675 40.800 0.209 0.000 0.992 251 D HN 0.544 nan 8.370 nan 0.000 0.502 252 A N 0.833 123.620 122.820 -0.055 0.000 2.783 252 A HA -0.228 4.091 4.320 -0.001 0.000 0.292 252 A C 1.547 179.147 177.584 0.026 0.000 1.495 252 A CA 1.153 53.044 52.037 -0.243 0.000 0.787 252 A CB -2.525 15.847 19.000 -1.047 0.000 1.017 252 A HN 0.682 nan 8.150 nan 0.000 0.516 253 S N -1.669 114.062 115.700 0.052 0.000 2.593 253 S HA 0.267 4.736 4.470 -0.001 0.000 0.217 253 S C 0.560 175.182 174.600 0.037 0.000 0.966 253 S CA 0.757 58.989 58.200 0.054 0.000 0.914 253 S CB 0.147 63.373 63.200 0.043 0.000 0.776 253 S HN 1.057 nan 8.310 nan 0.000 0.523 254 Q N 1.112 120.936 119.800 0.039 0.000 2.303 254 Q HA 0.435 4.775 4.340 -0.001 0.000 0.267 254 Q C -1.140 174.884 176.000 0.039 0.000 1.011 254 Q CA -0.651 55.169 55.803 0.027 0.000 0.740 254 Q CB 1.105 29.852 28.738 0.016 0.000 1.250 254 Q HN 0.381 nan 8.270 nan 0.000 0.458 255 L N 2.629 123.881 121.223 0.048 0.000 2.559 255 L HA 0.020 4.360 4.340 -0.001 0.000 0.282 255 L C 0.662 177.542 176.870 0.017 0.000 1.232 255 L CA 0.418 55.299 54.840 0.068 0.000 0.885 255 L CB 0.846 42.942 42.059 0.061 0.000 1.131 255 L HN 0.712 nan 8.230 nan 0.000 0.498 256 S N 5.451 121.164 115.700 0.021 0.000 2.563 256 S HA 0.104 4.573 4.470 -0.001 0.000 0.284 256 S C -1.093 173.434 174.600 -0.122 0.000 1.331 256 S CA -1.079 57.119 58.200 -0.002 0.000 1.047 256 S CB 0.834 64.074 63.200 0.066 0.000 0.859 256 S HN 0.502 nan 8.310 nan 0.000 0.514 257 P HA -0.062 nan 4.420 nan 0.000 0.225 257 P C 0.971 177.774 177.300 -0.828 0.000 1.148 257 P CA 1.093 63.686 63.100 -0.845 0.000 0.779 257 P CB -0.127 30.526 31.700 -1.746 0.000 0.780 258 F N -0.037 119.661 119.950 -0.420 0.000 2.269 258 F HA -0.146 4.381 4.527 -0.001 0.000 0.301 258 F C 2.595 178.463 175.800 0.113 0.000 1.082 258 F CA 0.901 58.875 58.000 -0.043 0.000 1.360 258 F CB -1.281 37.763 39.000 0.073 0.000 1.041 258 F HN 0.022 nan 8.300 nan 0.000 0.512 259 c N -0.027 118.733 118.600 0.267 0.000 2.446 259 c HA -0.186 4.383 4.570 -0.001 0.000 0.277 259 c C 2.684 177.048 174.090 0.457 0.000 1.275 259 c CA 1.180 57.784 56.329 0.458 0.000 1.727 259 c CB -1.462 41.196 42.510 0.246 0.000 2.010 259 c HN 0.561 nan 8.230 nan 0.000 0.486 260 Q N 0.852 120.730 119.800 0.130 0.000 2.482 260 Q HA 0.067 4.406 4.340 -0.001 0.000 0.209 260 Q C 1.594 177.511 176.000 -0.137 0.000 0.961 260 Q CA 0.848 56.681 55.803 0.049 0.000 0.945 260 Q CB -0.411 28.307 28.738 -0.032 0.000 1.012 260 Q HN 0.626 nan 8.270 nan 0.000 0.515 261 L N -0.153 120.849 121.223 -0.369 0.000 2.275 261 L HA 0.047 4.387 4.340 -0.001 0.000 0.215 261 L C 0.017 176.347 176.870 -0.901 0.000 1.119 261 L CA 0.519 54.815 54.840 -0.906 0.000 0.790 261 L CB -0.082 41.117 42.059 -1.434 0.000 0.919 261 L HN 0.180 nan 8.230 nan 0.000 0.443 262 F N -1.076 118.862 119.950 -0.020 0.000 2.532 262 F HA 0.346 4.873 4.527 -0.001 0.000 0.321 262 F C 0.850 176.639 175.800 -0.020 0.000 1.089 262 F CA -1.350 56.562 58.000 -0.147 0.000 0.926 262 F CB 1.124 39.775 39.000 -0.582 0.000 1.168 262 F HN -0.243 nan 8.300 nan 0.000 0.459 263 T N -2.685 111.949 114.554 0.134 0.000 2.816 263 T HA 0.095 4.445 4.350 -0.001 0.000 0.282 263 T C 1.216 176.093 174.700 0.294 0.000 0.993 263 T CA -0.236 61.979 62.100 0.193 0.000 0.994 263 T CB 0.692 69.641 68.868 0.136 0.000 1.025 263 T HN 0.808 nan 8.240 nan 0.000 0.529 264 H N 0.824 120.039 119.070 0.242 0.000 2.352 264 H HA -0.159 4.397 4.556 -0.001 0.000 0.299 264 H C 2.005 177.452 175.328 0.198 0.000 1.097 264 H CA 2.260 58.466 56.048 0.263 0.000 1.311 264 H CB -0.129 29.721 29.762 0.148 0.000 1.377 264 H HN 0.717 nan 8.280 nan 0.000 0.504 265 N N 0.559 119.292 118.700 0.054 0.000 2.120 265 N HA -0.141 4.599 4.740 -0.001 0.000 0.188 265 N C 1.831 177.308 175.510 -0.055 0.000 1.024 265 N CA 1.594 54.621 53.050 -0.039 0.000 0.852 265 N CB -0.064 38.440 38.487 0.027 0.000 1.003 265 N HN 0.507 nan 8.380 nan 0.000 0.424 266 E N -1.241 118.936 120.200 -0.039 0.000 2.110 266 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 266 E C 1.689 178.162 176.600 -0.213 0.000 0.988 266 E CA 1.006 57.325 56.400 -0.135 0.000 0.804 266 E CB -0.230 29.403 29.700 -0.111 0.000 0.745 266 E HN 0.532 nan 8.360 nan 0.000 0.458 267 W N 1.448 122.770 121.300 0.036 0.000 2.363 267 W HA -0.134 4.526 4.660 -0.000 0.000 0.296 267 W C 2.220 178.749 176.519 0.017 0.000 1.212 267 W CA 0.597 57.979 57.345 0.062 0.000 1.260 267 W CB 0.050 29.565 29.460 0.092 0.000 1.131 267 W HN -0.042 nan 8.180 nan 0.000 0.530 268 K N 0.483 120.928 120.400 0.075 0.000 2.147 268 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 268 K C 1.763 178.383 176.600 0.034 0.000 1.049 268 K CA 1.365 57.656 56.287 0.006 0.000 0.936 268 K CB -0.254 32.173 32.500 -0.122 0.000 0.722 268 K HN 0.196 nan 8.250 nan 0.000 0.446 269 K N -0.120 120.246 120.400 -0.056 0.000 2.057 269 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 269 K C 2.105 178.621 176.600 -0.141 0.000 1.050 269 K CA 1.281 57.483 56.287 -0.142 0.000 0.935 269 K CB -0.257 31.914 32.500 -0.549 0.000 0.715 269 K HN 0.145 nan 8.250 nan 0.000 0.439 270 Y N 2.486 122.625 120.300 -0.267 0.000 2.145 270 Y HA -0.299 4.250 4.550 -0.001 0.000 0.286 270 Y C 2.164 178.146 175.900 0.138 0.000 1.145 270 Y CA 1.792 59.876 58.100 -0.027 0.000 1.148 270 Y CB -0.372 38.152 38.460 0.107 0.000 0.981 270 Y HN 0.082 nan 8.280 nan 0.000 0.507 271 N N -0.766 118.127 118.700 0.322 0.000 2.094 271 N HA -0.303 4.437 4.740 -0.001 0.000 0.191 271 N C 1.796 177.315 175.510 0.015 0.000 1.023 271 N CA 1.930 55.088 53.050 0.180 0.000 0.857 271 N CB -0.764 37.849 38.487 0.210 0.000 1.013 271 N HN 0.516 nan 8.380 nan 0.000 0.426 272 Y N 0.323 120.553 120.300 -0.117 0.000 2.242 272 Y HA -0.050 4.500 4.550 -0.001 0.000 0.291 272 Y C 2.066 177.768 175.900 -0.331 0.000 1.137 272 Y CA 1.025 58.984 58.100 -0.235 0.000 1.181 272 Y CB -0.642 37.650 38.460 -0.281 0.000 0.989 272 Y HN 0.184 nan 8.280 nan 0.000 0.527 273 L N 0.416 121.500 121.223 -0.233 0.000 2.051 273 L HA -0.295 4.045 4.340 -0.001 0.000 0.214 273 L C 2.052 178.781 176.870 -0.235 0.000 1.076 273 L CA 2.011 56.750 54.840 -0.169 0.000 0.758 273 L CB -0.818 41.347 42.059 0.177 0.000 0.890 273 L HN 0.220 nan 8.230 nan 0.000 0.433 274 Q N -0.580 119.047 119.800 -0.288 0.000 2.079 274 Q HA -0.107 4.233 4.340 -0.001 0.000 0.200 274 Q C 2.414 178.298 176.000 -0.194 0.000 0.974 274 Q CA 1.758 57.404 55.803 -0.261 0.000 0.840 274 Q CB -0.729 27.824 28.738 -0.308 0.000 0.898 274 Q HN 0.584 nan 8.270 nan 0.000 0.430 275 S N 1.127 116.677 115.700 -0.251 0.000 2.370 275 S HA -0.081 4.389 4.470 -0.001 0.000 0.226 275 S C 2.085 176.618 174.600 -0.111 0.000 1.033 275 S CA 0.833 58.911 58.200 -0.204 0.000 1.011 275 S CB -0.244 62.761 63.200 -0.325 0.000 0.852 275 S HN 0.260 nan 8.310 nan 0.000 0.457 276 L N 0.794 121.815 121.223 -0.336 0.000 2.017 276 L HA -0.070 4.269 4.340 -0.001 0.000 0.208 276 L C 2.801 179.715 176.870 0.073 0.000 1.073 276 L CA 1.250 55.998 54.840 -0.153 0.000 0.745 276 L CB -1.137 40.730 42.059 -0.321 0.000 0.894 276 L HN 0.424 nan 8.230 nan 0.000 0.432 277 G N -0.108 108.696 108.800 0.007 0.000 2.440 277 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.218 277 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.218 277 G C 1.685 176.659 174.900 0.124 0.000 1.154 277 G CA 0.571 45.711 45.100 0.067 0.000 0.767 277 G HN 0.160 nan 8.290 nan 0.000 0.552 278 K N -0.330 120.151 120.400 0.134 0.000 2.103 278 K HA 0.011 4.331 4.320 -0.001 0.000 0.204 278 K C 2.064 178.741 176.600 0.129 0.000 1.052 278 K CA 0.620 57.040 56.287 0.223 0.000 0.945 278 K CB -0.668 31.967 32.500 0.225 0.000 0.722 278 K HN 0.469 nan 8.250 nan 0.000 0.443 279 Y N 0.334 120.585 120.300 -0.082 0.000 2.163 279 Y HA -0.228 4.322 4.550 -0.001 0.000 0.288 279 Y C 1.740 177.298 175.900 -0.570 0.000 1.136 279 Y CA 1.583 59.399 58.100 -0.472 0.000 1.147 279 Y CB -0.221 37.864 38.460 -0.626 0.000 0.987 279 Y HN -0.015 nan 8.280 nan 0.000 0.509 280 Y N -0.858 119.344 120.300 -0.164 0.000 2.517 280 Y HA 0.154 4.703 4.550 -0.001 0.000 0.281 280 Y C 2.383 178.122 175.900 -0.268 0.000 1.125 280 Y CA 0.753 58.718 58.100 -0.225 0.000 1.283 280 Y CB -0.435 37.974 38.460 -0.086 0.000 1.042 280 Y HN 0.168 nan 8.280 nan 0.000 0.547 281 G N -1.999 106.707 108.800 -0.156 0.000 2.441 281 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.212 281 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.212 281 G C 0.819 175.264 174.900 -0.759 0.000 1.164 281 G CA 0.641 45.469 45.100 -0.454 0.000 0.811 281 G HN 0.393 nan 8.290 nan 0.000 0.535 282 Y N -0.503 119.752 120.300 -0.076 0.000 2.435 282 Y HA 0.352 4.902 4.550 -0.000 0.000 0.270 282 Y C 1.854 177.577 175.900 -0.295 0.000 1.093 282 Y CA -0.482 57.570 58.100 -0.080 0.000 1.226 282 Y CB 0.383 38.822 38.460 -0.034 0.000 1.289 282 Y HN 0.271 nan 8.280 nan 0.000 0.529 283 G N -0.258 108.239 108.800 -0.504 0.000 2.641 283 G HA2 0.426 4.386 3.960 -0.001 0.000 0.239 283 G HA3 0.426 4.386 3.960 -0.001 0.000 0.239 283 G C 1.073 175.182 174.900 -1.318 0.000 1.402 283 G CA -0.002 44.349 45.100 -1.248 0.000 1.046 283 G HN 0.163 nan 8.290 nan 0.000 0.565 284 A N -0.986 120.755 122.820 -1.799 0.000 2.172 284 A HA 0.192 4.511 4.320 -0.001 0.000 0.216 284 A C 2.339 179.335 177.584 -0.980 0.000 1.154 284 A CA 1.826 53.266 52.037 -0.995 0.000 0.701 284 A CB -0.677 18.021 19.000 -0.504 0.000 0.789 284 A HN 0.928 nan 8.150 nan 0.000 0.465 285 G N -0.525 107.240 108.800 -1.726 0.000 2.484 285 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.218 285 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.218 285 G C 0.751 175.411 174.900 -0.399 0.000 1.130 285 G CA 0.215 44.658 45.100 -1.095 0.000 0.784 285 G HN 0.486 nan 8.290 nan 0.000 0.543 286 N N 0.352 118.785 118.700 -0.444 0.000 2.426 286 N HA 0.231 4.971 4.740 -0.001 0.000 0.275 286 N C -1.843 173.583 175.510 -0.139 0.000 1.019 286 N CA -1.727 51.210 53.050 -0.188 0.000 0.941 286 N CB 2.399 40.813 38.487 -0.122 0.000 1.123 286 N HN -0.202 nan 8.380 nan 0.000 0.486 287 P HA -0.039 nan 4.420 nan 0.000 0.219 287 P C 0.769 178.069 177.300 -0.000 0.000 1.146 287 P CA 1.127 64.204 63.100 -0.038 0.000 0.808 287 P CB 0.411 32.101 31.700 -0.018 0.000 0.779 288 L N -2.654 118.591 121.223 0.037 0.000 2.959 288 L HA 0.316 4.655 4.340 -0.001 0.000 0.259 288 L C 2.030 178.791 176.870 -0.181 0.000 1.185 288 L CA -0.112 54.737 54.840 0.016 0.000 0.998 288 L CB -0.185 41.919 42.059 0.074 0.000 1.337 288 L HN -0.026 nan 8.230 nan 0.000 0.555 289 G N 1.510 110.220 108.800 -0.151 0.000 2.484 289 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.215 289 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.215 289 G C -0.856 173.925 174.900 -0.199 0.000 1.219 289 G CA 0.735 45.666 45.100 -0.282 0.000 0.791 289 G HN 0.235 nan 8.290 nan 0.000 0.550 290 P HA 0.015 nan 4.420 nan 0.000 0.220 290 P C 2.013 179.509 177.300 0.326 0.000 1.148 290 P CA 1.587 64.759 63.100 0.120 0.000 0.803 290 P CB -0.099 31.606 31.700 0.008 0.000 0.782 291 A N -0.146 122.880 122.820 0.345 0.000 2.024 291 A HA -0.239 4.081 4.320 -0.001 0.000 0.220 291 A C 2.052 179.758 177.584 0.203 0.000 1.164 291 A CA 1.427 53.642 52.037 0.295 0.000 0.643 291 A CB -1.073 18.085 19.000 0.263 0.000 0.806 291 A HN 0.127 nan 8.150 nan 0.000 0.451 292 Q N -0.708 119.113 119.800 0.036 0.000 2.437 292 Q HA -0.052 4.288 4.340 -0.001 0.000 0.210 292 Q C 1.710 177.752 176.000 0.071 0.000 0.972 292 Q CA 1.218 57.047 55.803 0.044 0.000 0.903 292 Q CB -0.621 28.011 28.738 -0.177 0.000 0.967 292 Q HN 0.649 nan 8.270 nan 0.000 0.486 293 G N -0.506 108.346 108.800 0.086 0.000 3.126 293 G HA2 0.125 4.085 3.960 -0.001 0.000 0.224 293 G HA3 0.125 4.085 3.960 -0.001 0.000 0.224 293 G C 1.319 176.274 174.900 0.091 0.000 1.142 293 G CA -0.292 44.870 45.100 0.104 0.000 0.759 293 G HN 0.213 nan 8.290 nan 0.000 0.550 294 I N 1.297 121.865 120.570 -0.002 0.000 2.252 294 I HA -0.072 4.097 4.170 -0.001 0.000 0.245 294 I C 2.981 178.986 176.117 -0.185 0.000 1.102 294 I CA 1.161 62.382 61.300 -0.132 0.000 1.385 294 I CB -0.131 37.673 38.000 -0.327 0.000 1.064 294 I HN 0.218 nan 8.210 nan 0.000 0.414 295 G N 0.669 109.340 108.800 -0.215 0.000 2.433 295 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.216 295 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.216 295 G C 1.633 176.478 174.900 -0.092 0.000 1.186 295 G CA 0.611 45.581 45.100 -0.216 0.000 0.779 295 G HN 0.346 nan 8.290 nan 0.000 0.543 296 F N 1.952 121.836 119.950 -0.111 0.000 2.171 296 F HA -0.071 4.456 4.527 -0.001 0.000 0.300 296 F C 2.869 178.617 175.800 -0.088 0.000 1.090 296 F CA 2.019 59.979 58.000 -0.068 0.000 1.293 296 F CB -0.366 38.614 39.000 -0.033 0.000 1.013 296 F HN 0.106 nan 8.300 nan 0.000 0.486 297 T N 0.665 115.232 114.554 0.021 0.000 2.720 297 T HA -0.202 4.147 4.350 -0.001 0.000 0.268 297 T C 1.713 176.281 174.700 -0.220 0.000 1.037 297 T CA 1.652 63.699 62.100 -0.087 0.000 1.144 297 T CB -0.343 68.519 68.868 -0.010 0.000 0.864 297 T HN 0.284 nan 8.240 nan 0.000 0.444 298 N N 0.919 119.485 118.700 -0.223 0.000 2.270 298 N HA -0.036 4.703 4.740 -0.001 0.000 0.181 298 N C 1.882 177.240 175.510 -0.253 0.000 1.016 298 N CA 0.785 53.692 53.050 -0.238 0.000 0.870 298 N CB -0.153 38.181 38.487 -0.254 0.000 0.979 298 N HN 0.577 nan 8.380 nan 0.000 0.431 299 E N 0.430 120.446 120.200 -0.307 0.000 2.072 299 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 299 E C 1.804 178.246 176.600 -0.263 0.000 0.985 299 E CA 0.511 56.771 56.400 -0.234 0.000 0.801 299 E CB -0.047 29.518 29.700 -0.225 0.000 0.750 299 E HN 0.108 nan 8.360 nan 0.000 0.452 300 L N 1.135 122.046 121.223 -0.520 0.000 2.056 300 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 300 L C 1.995 178.724 176.870 -0.235 0.000 1.078 300 L CA 1.410 55.974 54.840 -0.460 0.000 0.749 300 L CB -0.232 41.512 42.059 -0.525 0.000 0.901 300 L HN 0.104 nan 8.230 nan 0.000 0.433 301 I N -0.401 120.049 120.570 -0.199 0.000 2.163 301 I HA -0.333 3.837 4.170 -0.001 0.000 0.243 301 I C 2.597 178.657 176.117 -0.095 0.000 1.085 301 I CA 1.269 62.492 61.300 -0.129 0.000 1.347 301 I CB -0.661 37.249 38.000 -0.150 0.000 1.044 301 I HN 0.366 nan 8.210 nan 0.000 0.408 302 A N 0.884 123.651 122.820 -0.089 0.000 1.883 302 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 302 A C 2.384 179.943 177.584 -0.041 0.000 1.186 302 A CA 1.753 53.776 52.037 -0.024 0.000 0.624 302 A CB -0.602 18.437 19.000 0.064 0.000 0.822 302 A HN 0.335 nan 8.150 nan 0.000 0.444 303 R N -0.648 119.770 120.500 -0.137 0.000 2.075 303 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 303 R C 2.062 178.302 176.300 -0.100 0.000 1.126 303 R CA 1.370 57.319 56.100 -0.251 0.000 0.963 303 R CB -0.486 29.434 30.300 -0.634 0.000 0.858 303 R HN 0.500 nan 8.270 nan 0.000 0.435 304 L N 0.218 121.400 121.223 -0.068 0.000 2.131 304 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 304 L C 2.225 179.105 176.870 0.016 0.000 1.092 304 L CA 1.582 56.426 54.840 0.006 0.000 0.759 304 L CB -0.483 41.606 42.059 0.049 0.000 0.903 304 L HN 0.383 nan 8.230 nan 0.000 0.435 305 T N -4.325 110.227 114.554 -0.003 0.000 3.069 305 T HA 0.127 4.476 4.350 -0.001 0.000 0.252 305 T C 0.858 175.558 174.700 0.000 0.000 1.053 305 T CA -0.504 61.597 62.100 0.002 0.000 0.964 305 T CB 0.051 68.914 68.868 -0.008 0.000 1.005 305 T HN 0.244 nan 8.240 nan 0.000 0.532 306 R N 0.710 121.209 120.500 -0.002 0.000 3.416 306 R HA -0.118 4.221 4.340 -0.001 0.000 0.263 306 R C -0.796 175.506 176.300 0.003 0.000 1.053 306 R CA 0.517 56.618 56.100 0.002 0.000 0.705 306 R CB -2.662 27.644 30.300 0.010 0.000 1.124 306 R HN 0.489 nan 8.270 nan 0.000 0.444 307 S N -0.421 115.281 115.700 0.003 0.000 2.599 307 S HA 0.573 5.043 4.470 -0.001 0.000 0.287 307 S C -2.472 172.134 174.600 0.009 0.000 1.105 307 S CA -1.415 56.785 58.200 0.000 0.000 0.899 307 S CB 2.514 65.706 63.200 -0.013 0.000 1.100 307 S HN -0.087 nan 8.310 nan 0.000 0.482 308 P HA 0.095 nan 4.420 nan 0.000 0.266 308 P C -0.808 176.459 177.300 -0.054 0.000 1.195 308 P CA -0.279 62.812 63.100 -0.014 0.000 0.768 308 P CB 0.266 31.949 31.700 -0.028 0.000 0.838 309 V N 4.113 123.962 119.914 -0.108 0.000 2.599 309 V HA -0.052 4.068 4.120 -0.001 0.000 0.300 309 V C 0.668 176.667 176.094 -0.159 0.000 1.034 309 V CA 0.713 62.900 62.300 -0.189 0.000 1.115 309 V CB -0.345 31.251 31.823 -0.378 0.000 0.934 309 V HN 0.495 nan 8.190 nan 0.000 0.485 310 Q N 3.797 123.507 119.800 -0.151 0.000 2.381 310 Q HA 0.611 4.951 4.340 -0.001 0.000 0.263 310 Q C -1.008 174.893 176.000 -0.165 0.000 1.030 310 Q CA -0.385 55.343 55.803 -0.126 0.000 0.772 310 Q CB 1.868 30.550 28.738 -0.093 0.000 1.232 310 Q HN 0.879 nan 8.270 nan 0.000 0.476 311 D N 0.560 120.858 120.400 -0.170 0.000 2.745 311 D HA 0.111 4.750 4.640 -0.001 0.000 0.221 311 D C -0.857 175.313 176.300 -0.216 0.000 1.237 311 D CA -0.477 53.360 54.000 -0.272 0.000 0.781 311 D CB 0.987 41.590 40.800 -0.329 0.000 1.575 311 D HN 0.635 nan 8.370 nan 0.000 0.482 312 H N 1.484 120.392 119.070 -0.270 0.000 2.637 312 H HA 0.279 4.835 4.556 -0.001 0.000 0.245 312 H C -0.023 175.065 175.328 -0.401 0.000 1.190 312 H CA 0.011 55.918 56.048 -0.236 0.000 0.934 312 H CB -0.150 29.533 29.762 -0.131 0.000 1.950 312 H HN 0.376 nan 8.280 nan 0.000 0.614 313 T N -0.712 113.345 114.554 -0.828 0.000 3.274 313 T HA 0.058 4.408 4.350 -0.001 0.000 0.186 313 T C 1.616 175.734 174.700 -0.971 0.000 0.799 313 T CA 0.945 62.078 62.100 -1.611 0.000 1.611 313 T CB -0.345 67.367 68.868 -1.927 0.000 2.155 313 T HN 0.211 nan 8.240 nan 0.000 0.427 314 S N 1.495 116.751 115.700 -0.740 0.000 2.578 314 S HA 0.270 4.740 4.470 -0.001 0.000 0.231 314 S C 0.823 175.340 174.600 -0.139 0.000 0.994 314 S CA -0.115 57.932 58.200 -0.255 0.000 0.956 314 S CB -0.846 62.291 63.200 -0.106 0.000 0.870 314 S HN 0.958 nan 8.310 nan 0.000 0.494 315 T N 1.279 115.702 114.554 -0.218 0.000 2.860 315 T HA 0.281 4.630 4.350 -0.001 0.000 0.299 315 T C -0.187 174.437 174.700 -0.127 0.000 1.045 315 T CA -0.649 61.352 62.100 -0.164 0.000 1.071 315 T CB 0.497 69.216 68.868 -0.248 0.000 0.985 315 T HN 0.270 nan 8.240 nan 0.000 0.537 316 N N 0.696 119.339 118.700 -0.095 0.000 2.444 316 N HA 0.130 4.869 4.740 -0.001 0.000 0.262 316 N C 1.305 176.744 175.510 -0.118 0.000 0.974 316 N CA -0.181 52.802 53.050 -0.111 0.000 0.933 316 N CB 1.813 40.261 38.487 -0.066 0.000 1.137 316 N HN 0.790 nan 8.380 nan 0.000 0.498 317 S N 2.351 117.977 115.700 -0.123 0.000 2.399 317 S HA -0.136 4.334 4.470 -0.001 0.000 0.231 317 S C 1.514 176.065 174.600 -0.082 0.000 1.022 317 S CA 1.424 59.557 58.200 -0.111 0.000 0.983 317 S CB -0.392 62.752 63.200 -0.094 0.000 0.803 317 S HN 0.592 nan 8.310 nan 0.000 0.480 318 T N 3.029 117.545 114.554 -0.063 0.000 2.777 318 T HA 0.142 4.491 4.350 -0.001 0.000 0.266 318 T C 1.740 176.446 174.700 0.010 0.000 1.040 318 T CA 1.406 63.492 62.100 -0.023 0.000 1.141 318 T CB -0.477 68.382 68.868 -0.016 0.000 0.868 318 T HN 0.319 nan 8.240 nan 0.000 0.444 319 L N 1.448 122.686 121.223 0.026 0.000 2.056 319 L HA -0.042 4.298 4.340 -0.001 0.000 0.207 319 L C 2.772 179.667 176.870 0.041 0.000 1.078 319 L CA 0.989 55.880 54.840 0.083 0.000 0.749 319 L CB -0.811 41.336 42.059 0.146 0.000 0.901 319 L HN 0.252 nan 8.230 nan 0.000 0.433 320 V N -5.399 114.445 119.914 -0.116 0.000 3.041 320 V HA -0.031 4.088 4.120 -0.001 0.000 0.260 320 V C 1.942 177.966 176.094 -0.117 0.000 1.105 320 V CA 1.401 63.508 62.300 -0.322 0.000 1.125 320 V CB 0.020 31.471 31.823 -0.620 0.000 0.730 320 V HN 0.265 nan 8.190 nan 0.000 0.479 321 S N 0.791 116.462 115.700 -0.049 0.000 2.548 321 S HA 0.185 4.655 4.470 -0.001 0.000 0.215 321 S C 0.807 175.423 174.600 0.027 0.000 0.976 321 S CA 0.099 58.290 58.200 -0.016 0.000 0.908 321 S CB -0.435 62.746 63.200 -0.031 0.000 0.781 321 S HN 0.705 nan 8.310 nan 0.000 0.519 322 N N 1.778 120.512 118.700 0.057 0.000 2.444 322 N HA 0.303 5.043 4.740 -0.001 0.000 0.262 322 N C -2.485 173.071 175.510 0.077 0.000 0.974 322 N CA -2.236 50.852 53.050 0.063 0.000 0.933 322 N CB 1.693 40.223 38.487 0.072 0.000 1.137 322 N HN -0.172 nan 8.380 nan 0.000 0.498 323 P HA -0.087 nan 4.420 nan 0.000 0.218 323 P C 0.712 177.995 177.300 -0.028 0.000 1.146 323 P CA 1.062 64.159 63.100 -0.005 0.000 0.813 323 P CB 0.284 31.978 31.700 -0.011 0.000 0.778 324 A N -0.637 122.207 122.820 0.039 0.000 1.969 324 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 324 A C 2.024 179.719 177.584 0.186 0.000 1.169 324 A CA 2.271 54.363 52.037 0.091 0.000 0.635 324 A CB -1.520 17.539 19.000 0.099 0.000 0.810 324 A HN 0.346 nan 8.150 nan 0.000 0.445 325 T N -6.233 108.437 114.554 0.192 0.000 3.001 325 T HA 0.392 4.742 4.350 -0.001 0.000 0.251 325 T C 0.077 174.997 174.700 0.366 0.000 1.040 325 T CA 0.077 62.388 62.100 0.351 0.000 0.985 325 T CB -0.041 68.993 68.868 0.277 0.000 1.011 325 T HN 0.236 nan 8.240 nan 0.000 0.509 326 F N 3.124 123.025 119.950 -0.081 0.000 2.946 326 F HA 0.377 4.903 4.527 -0.000 0.000 0.375 326 F C -2.839 172.800 175.800 -0.270 0.000 1.320 326 F CA -2.120 55.773 58.000 -0.179 0.000 1.181 326 F CB 1.499 40.464 39.000 -0.059 0.000 2.051 326 F HN -0.122 nan 8.300 nan 0.000 0.622 327 P HA 0.149 nan 4.420 nan 0.000 0.271 327 P C 0.388 177.495 177.300 -0.323 0.000 1.218 327 P CA -0.042 62.811 63.100 -0.412 0.000 0.780 327 P CB 1.734 33.129 31.700 -0.508 0.000 0.901 328 L N 1.752 122.892 121.223 -0.139 0.000 2.607 328 L HA 0.146 4.486 4.340 -0.001 0.000 0.228 328 L C 1.136 178.010 176.870 0.005 0.000 1.123 328 L CA 0.360 55.158 54.840 -0.069 0.000 0.890 328 L CB -0.461 41.591 42.059 -0.011 0.000 1.103 328 L HN 0.514 nan 8.230 nan 0.000 0.468 329 N N -0.621 118.075 118.700 -0.008 0.000 2.588 329 N HA 0.208 4.948 4.740 -0.001 0.000 0.298 329 N C 0.618 176.090 175.510 -0.065 0.000 1.718 329 N CA 0.118 53.165 53.050 -0.004 0.000 0.888 329 N CB 0.950 39.425 38.487 -0.020 0.000 1.389 329 N HN 0.006 nan 8.380 nan 0.000 0.491 330 A N 0.954 123.684 122.820 -0.151 0.000 2.238 330 A HA 0.058 4.378 4.320 -0.001 0.000 0.210 330 A C 1.833 179.185 177.584 -0.386 0.000 1.179 330 A CA 1.207 53.019 52.037 -0.375 0.000 0.827 330 A CB -0.429 18.181 19.000 -0.651 0.000 0.856 330 A HN 0.630 nan 8.150 nan 0.000 0.488 331 T N -2.630 111.773 114.554 -0.251 0.000 11.150 331 T HA -0.327 4.023 4.350 -0.001 0.000 0.417 331 T C 0.278 174.898 174.700 -0.134 0.000 1.460 331 T CA 2.195 64.225 62.100 -0.116 0.000 2.433 331 T CB -1.706 67.132 68.868 -0.049 0.000 2.893 331 T HN 0.548 nan 8.240 nan 0.000 1.015 332 M N 0.864 120.297 119.600 -0.278 0.000 2.259 332 M HA 0.667 5.147 4.480 -0.001 0.000 0.304 332 M C -1.579 174.513 176.300 -0.347 0.000 1.019 332 M CA -0.825 54.396 55.300 -0.131 0.000 0.922 332 M CB 2.345 34.984 32.600 0.064 0.000 1.600 332 M HN 0.271 nan 8.290 nan 0.000 0.433 333 Y N 1.448 121.757 120.300 0.015 0.000 2.425 333 Y HA 0.728 5.278 4.550 -0.000 0.000 0.344 333 Y C -0.479 175.335 175.900 -0.144 0.000 0.969 333 Y CA -1.027 57.069 58.100 -0.007 0.000 1.052 333 Y CB 1.972 40.438 38.460 0.010 0.000 1.215 333 Y HN 0.319 nan 8.280 nan 0.000 0.451 334 V N 3.211 123.069 119.914 -0.093 0.000 2.525 334 V HA 0.399 4.519 4.120 -0.001 0.000 0.299 334 V C -1.165 174.678 176.094 -0.419 0.000 1.034 334 V CA -0.876 61.162 62.300 -0.437 0.000 0.863 334 V CB 1.768 33.150 31.823 -0.736 0.000 0.999 334 V HN 0.684 nan 8.190 nan 0.000 0.423 335 D N 3.558 123.661 120.400 -0.495 0.000 2.498 335 D HA 0.589 5.228 4.640 -0.001 0.000 0.247 335 D C -1.009 174.876 176.300 -0.691 0.000 1.070 335 D CA -0.102 53.690 54.000 -0.347 0.000 0.842 335 D CB 2.301 43.103 40.800 0.005 0.000 1.361 335 D HN 0.279 nan 8.370 nan 0.000 0.484 336 F N 0.837 120.687 119.950 -0.166 0.000 2.436 336 F HA 0.475 5.001 4.527 -0.001 0.000 0.340 336 F C 0.990 176.689 175.800 -0.169 0.000 1.113 336 F CA -0.330 57.559 58.000 -0.185 0.000 1.022 336 F CB 1.917 40.808 39.000 -0.183 0.000 1.128 336 F HN 0.122 nan 8.300 nan 0.000 0.466 337 S N 1.273 116.935 115.700 -0.064 0.000 2.973 337 S HA 0.551 5.021 4.470 -0.001 0.000 0.317 337 S C -1.402 173.059 174.600 -0.232 0.000 1.196 337 S CA -0.596 57.517 58.200 -0.145 0.000 0.894 337 S CB 1.039 64.154 63.200 -0.141 0.000 1.292 337 S HN 0.621 nan 8.310 nan 0.000 0.614 338 H N 0.767 119.844 119.070 0.011 0.000 2.771 338 H HA 0.282 4.838 4.556 -0.001 0.000 0.367 338 H C 0.144 175.433 175.328 -0.066 0.000 1.172 338 H CA -0.076 55.994 56.048 0.037 0.000 1.186 338 H CB 1.327 31.146 29.762 0.095 0.000 1.790 338 H HN 0.784 nan 8.280 nan 0.000 0.556 339 D N 0.446 120.896 120.400 0.083 0.000 2.104 339 D HA -0.199 4.441 4.640 -0.001 0.000 0.194 339 D C 0.977 177.225 176.300 -0.086 0.000 0.994 339 D CA 1.276 55.266 54.000 -0.016 0.000 0.830 339 D CB -0.220 40.578 40.800 -0.004 0.000 0.959 339 D HN 0.305 nan 8.370 nan 0.000 0.452 340 N N 0.298 118.906 118.700 -0.154 0.000 2.142 340 N HA -0.067 4.672 4.740 -0.001 0.000 0.186 340 N C 1.946 177.311 175.510 -0.242 0.000 1.023 340 N CA 1.200 53.955 53.050 -0.491 0.000 0.852 340 N CB -0.496 37.402 38.487 -0.981 0.000 0.998 340 N HN 0.161 nan 8.380 nan 0.000 0.424 341 S N 0.885 116.563 115.700 -0.036 0.000 2.382 341 S HA 0.018 4.487 4.470 -0.001 0.000 0.228 341 S C 1.993 176.493 174.600 -0.167 0.000 1.027 341 S CA 0.820 59.019 58.200 -0.003 0.000 0.991 341 S CB -0.086 63.154 63.200 0.067 0.000 0.823 341 S HN 0.293 nan 8.310 nan 0.000 0.469 342 M N 0.472 119.912 119.600 -0.267 0.000 2.117 342 M HA -0.094 4.385 4.480 -0.001 0.000 0.262 342 M C 2.104 177.982 176.300 -0.703 0.000 1.065 342 M CA 1.124 56.058 55.300 -0.610 0.000 1.114 342 M CB -0.589 31.699 32.600 -0.520 0.000 1.361 342 M HN 0.149 nan 8.290 nan 0.000 0.408 343 V N -0.251 119.535 119.914 -0.213 0.000 2.287 343 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 343 V C 2.341 178.577 176.094 0.236 0.000 1.053 343 V CA 2.245 64.628 62.300 0.138 0.000 1.027 343 V CB -0.822 31.139 31.823 0.231 0.000 0.646 343 V HN 0.443 nan 8.190 nan 0.000 0.447 344 S N -0.303 115.459 115.700 0.103 0.000 2.368 344 S HA -0.134 4.336 4.470 -0.001 0.000 0.225 344 S C 1.868 176.558 174.600 0.150 0.000 1.030 344 S CA 1.699 59.973 58.200 0.124 0.000 0.999 344 S CB -0.367 62.859 63.200 0.044 0.000 0.844 344 S HN 0.500 nan 8.310 nan 0.000 0.459 345 I N 0.584 121.155 120.570 0.003 0.000 2.202 345 I HA -0.168 4.002 4.170 -0.001 0.000 0.242 345 I C 1.868 178.117 176.117 0.220 0.000 1.091 345 I CA 1.142 62.462 61.300 0.033 0.000 1.368 345 I CB -0.320 37.554 38.000 -0.211 0.000 1.058 345 I HN 0.198 nan 8.210 nan 0.000 0.410 346 F N 0.295 120.391 119.950 0.243 0.000 2.171 346 F HA -0.182 4.345 4.527 -0.001 0.000 0.300 346 F C 2.232 178.119 175.800 0.144 0.000 1.090 346 F CA 1.227 59.369 58.000 0.237 0.000 1.293 346 F CB -1.393 37.793 39.000 0.311 0.000 1.013 346 F HN -0.019 nan 8.300 nan 0.000 0.486 347 F N 0.045 120.210 119.950 0.358 0.000 2.206 347 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 347 F C 2.483 178.355 175.800 0.120 0.000 1.090 347 F CA 1.039 59.156 58.000 0.194 0.000 1.323 347 F CB -0.956 38.080 39.000 0.059 0.000 1.028 347 F HN -0.064 nan 8.300 nan 0.000 0.492 348 A N -0.105 122.913 122.820 0.329 0.000 1.972 348 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 348 A C 2.070 179.806 177.584 0.254 0.000 1.169 348 A CA 1.222 53.455 52.037 0.326 0.000 0.635 348 A CB -1.011 18.188 19.000 0.331 0.000 0.810 348 A HN 0.413 nan 8.150 nan 0.000 0.446 349 L N -1.263 120.097 121.223 0.228 0.000 2.552 349 L HA 0.112 4.451 4.340 -0.001 0.000 0.227 349 L C 1.763 178.740 176.870 0.179 0.000 1.146 349 L CA 0.592 55.549 54.840 0.196 0.000 0.858 349 L CB -0.206 42.002 42.059 0.249 0.000 0.969 349 L HN 0.600 nan 8.230 nan 0.000 0.451 350 G N -0.292 108.580 108.800 0.118 0.000 2.159 350 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.256 350 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.256 350 G C 0.835 175.707 174.900 -0.047 0.000 0.977 350 G CA 0.387 45.511 45.100 0.039 0.000 0.652 350 G HN 0.328 nan 8.290 nan 0.000 0.531 351 L N -1.547 119.624 121.223 -0.086 0.000 2.275 351 L HA 0.068 4.407 4.340 -0.001 0.000 0.215 351 L C 1.710 178.142 176.870 -0.730 0.000 1.119 351 L CA 1.001 55.657 54.840 -0.307 0.000 0.790 351 L CB -0.143 41.697 42.059 -0.366 0.000 0.919 351 L HN 0.346 nan 8.230 nan 0.000 0.443 352 Y N -1.518 118.579 120.300 -0.339 0.000 2.734 352 Y HA 0.175 4.725 4.550 -0.001 0.000 0.278 352 Y C 1.198 176.906 175.900 -0.320 0.000 1.108 352 Y CA -0.526 57.344 58.100 -0.383 0.000 1.211 352 Y CB -0.440 37.581 38.460 -0.732 0.000 1.182 352 Y HN 0.023 nan 8.280 nan 0.000 0.547 353 N N -0.038 118.359 118.700 -0.505 0.000 2.571 353 N HA -0.024 4.716 4.740 -0.001 0.000 0.189 353 N C 1.876 177.112 175.510 -0.457 0.000 1.154 353 N CA 0.794 53.528 53.050 -0.527 0.000 0.907 353 N CB 0.103 38.217 38.487 -0.622 0.000 0.977 353 N HN 0.498 nan 8.380 nan 0.000 0.449 354 G N -1.472 107.141 108.800 -0.312 0.000 3.088 354 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.217 354 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.217 354 G C 0.173 175.103 174.900 0.049 0.000 1.159 354 G CA -0.091 45.016 45.100 0.012 0.000 0.760 354 G HN 0.117 nan 8.290 nan 0.000 0.550 355 T N 2.230 116.817 114.554 0.056 0.000 2.743 355 T HA 0.328 4.677 4.350 -0.001 0.000 0.293 355 T C -0.206 174.504 174.700 0.018 0.000 0.945 355 T CA -0.322 61.815 62.100 0.062 0.000 1.030 355 T CB 1.743 70.676 68.868 0.108 0.000 0.912 355 T HN 0.065 nan 8.240 nan 0.000 0.483 356 E N 3.585 123.774 120.200 -0.019 0.000 2.366 356 E HA 0.208 4.557 4.350 -0.001 0.000 0.266 356 E C -2.219 174.316 176.600 -0.109 0.000 1.051 356 E CA -2.290 54.094 56.400 -0.027 0.000 0.884 356 E CB 0.367 30.059 29.700 -0.013 0.000 1.006 356 E HN 0.333 nan 8.360 nan 0.000 0.417 357 P HA -0.053 nan 4.420 nan 0.000 0.262 357 P C -0.421 176.781 177.300 -0.163 0.000 1.182 357 P CA -0.003 63.046 63.100 -0.084 0.000 0.761 357 P CB 0.265 32.039 31.700 0.123 0.000 0.795 358 L N 2.720 123.679 121.223 -0.441 0.000 2.453 358 L HA 0.053 4.392 4.340 -0.001 0.000 0.272 358 L C 1.084 178.039 176.870 0.143 0.000 1.182 358 L CA 0.661 55.404 54.840 -0.163 0.000 0.858 358 L CB -0.041 41.841 42.059 -0.295 0.000 1.120 358 L HN 0.338 nan 8.230 nan 0.000 0.474 359 S N 3.083 118.877 115.700 0.157 0.000 2.546 359 S HA 0.047 4.517 4.470 -0.001 0.000 0.290 359 S C 1.280 176.020 174.600 0.233 0.000 1.290 359 S CA -0.092 58.206 58.200 0.163 0.000 1.069 359 S CB 0.198 63.458 63.200 0.100 0.000 0.846 359 S HN 0.616 nan 8.310 nan 0.000 0.495 360 R N 2.109 122.707 120.500 0.162 0.000 2.297 360 R HA 0.056 4.395 4.340 -0.001 0.000 0.197 360 R C 1.518 177.990 176.300 0.287 0.000 0.943 360 R CA 1.063 57.251 56.100 0.146 0.000 1.038 360 R CB -0.026 30.273 30.300 -0.001 0.000 0.957 360 R HN 0.838 nan 8.270 nan 0.000 0.484 361 T N -4.588 110.123 114.554 0.261 0.000 2.975 361 T HA 0.231 4.581 4.350 -0.001 0.000 0.261 361 T C 0.522 175.387 174.700 0.275 0.000 0.984 361 T CA -0.308 61.961 62.100 0.282 0.000 0.911 361 T CB 0.774 69.729 68.868 0.146 0.000 1.127 361 T HN -0.153 nan 8.240 nan 0.000 0.514 362 S N 0.842 116.654 115.700 0.187 0.000 2.538 362 S HA 0.649 5.118 4.470 -0.001 0.000 0.288 362 S C -0.598 173.831 174.600 -0.284 0.000 1.108 362 S CA -0.563 57.650 58.200 0.021 0.000 0.971 362 S CB 1.997 65.187 63.200 -0.016 0.000 1.041 362 S HN 0.254 nan 8.310 nan 0.000 0.483 363 V N 4.128 123.781 119.914 -0.436 0.000 2.508 363 V HA 0.261 4.381 4.120 -0.001 0.000 0.281 363 V C 0.161 175.828 176.094 -0.711 0.000 1.041 363 V CA 0.048 61.719 62.300 -1.048 0.000 1.016 363 V CB 0.660 32.160 31.823 -0.538 0.000 0.984 363 V HN 0.790 nan 8.190 nan 0.000 0.478 364 E N 2.932 122.638 120.200 -0.823 0.000 2.183 364 E HA 0.446 4.796 4.350 -0.001 0.000 0.271 364 E C -0.257 176.241 176.600 -0.170 0.000 0.919 364 E CA -0.470 55.759 56.400 -0.285 0.000 0.781 364 E CB 1.931 31.571 29.700 -0.100 0.000 1.140 364 E HN 0.770 nan 8.360 nan 0.000 0.402 365 S N 1.206 116.820 115.700 -0.142 0.000 2.614 365 S HA 0.280 4.749 4.470 -0.001 0.000 0.265 365 S C 1.224 175.694 174.600 -0.217 0.000 1.303 365 S CA -0.118 57.990 58.200 -0.153 0.000 1.000 365 S CB 1.511 64.637 63.200 -0.122 0.000 0.935 365 S HN 0.643 nan 8.310 nan 0.000 0.551 366 A N 1.496 124.063 122.820 -0.421 0.000 1.940 366 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 366 A C 2.175 179.493 177.584 -0.443 0.000 1.176 366 A CA 1.911 53.538 52.037 -0.683 0.000 0.631 366 A CB -0.971 16.991 19.000 -1.730 0.000 0.814 366 A HN 0.953 nan 8.150 nan 0.000 0.446 367 K N -0.567 119.650 120.400 -0.305 0.000 2.032 367 K HA -0.197 4.122 4.320 -0.001 0.000 0.209 367 K C 1.621 178.187 176.600 -0.057 0.000 1.048 367 K CA 1.647 57.870 56.287 -0.105 0.000 0.927 367 K CB -0.118 32.366 32.500 -0.027 0.000 0.712 367 K HN 0.372 nan 8.250 nan 0.000 0.441 368 E N 0.446 120.605 120.200 -0.068 0.000 2.347 368 E HA -0.091 4.258 4.350 -0.001 0.000 0.196 368 E C 1.361 177.947 176.600 -0.023 0.000 1.008 368 E CA 0.689 57.066 56.400 -0.037 0.000 0.852 368 E CB 0.123 29.795 29.700 -0.047 0.000 0.783 368 E HN 0.396 nan 8.360 nan 0.000 0.505 369 L N 0.676 121.877 121.223 -0.036 0.000 2.791 369 L HA 0.125 4.465 4.340 -0.001 0.000 0.239 369 L C 0.001 176.908 176.870 0.063 0.000 1.203 369 L CA -0.247 54.598 54.840 0.008 0.000 1.002 369 L CB -0.075 42.002 42.059 0.030 0.000 1.295 369 L HN -0.064 nan 8.230 nan 0.000 0.504 370 D N 1.426 121.859 120.400 0.056 0.000 2.772 370 D HA -0.207 4.432 4.640 -0.001 0.000 0.233 370 D C 1.146 177.567 176.300 0.201 0.000 1.143 370 D CA 1.186 55.258 54.000 0.121 0.000 0.700 370 D CB -0.844 40.042 40.800 0.143 0.000 1.076 370 D HN 0.671 nan 8.370 nan 0.000 0.430 371 G N -1.182 107.680 108.800 0.104 0.000 2.175 371 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.244 371 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.244 371 G C 0.010 174.994 174.900 0.140 0.000 0.982 371 G CA 0.133 45.347 45.100 0.190 0.000 0.641 371 G HN 0.717 nan 8.290 nan 0.000 0.527 372 Y N 2.509 122.742 120.300 -0.112 0.000 2.365 372 Y HA 0.559 5.108 4.550 -0.001 0.000 0.340 372 Y C 0.394 176.123 175.900 -0.285 0.000 1.016 372 Y CA -0.191 57.721 58.100 -0.313 0.000 1.196 372 Y CB 1.092 39.356 38.460 -0.327 0.000 1.167 372 Y HN 0.787 nan 8.280 nan 0.000 0.509 373 S N 3.396 118.419 115.700 -1.128 0.000 2.588 373 S HA 0.657 5.126 4.470 -0.001 0.000 0.269 373 S C 0.179 174.312 174.600 -0.778 0.000 1.157 373 S CA -0.533 57.045 58.200 -1.037 0.000 0.824 373 S CB 0.927 63.797 63.200 -0.549 0.000 1.126 373 S HN 0.970 nan 8.310 nan 0.000 0.464 374 A N 1.855 124.371 122.820 -0.507 0.000 1.933 374 A HA -0.010 4.309 4.320 -0.001 0.000 0.218 374 A C 2.294 179.817 177.584 -0.102 0.000 1.175 374 A CA 2.364 54.258 52.037 -0.238 0.000 0.628 374 A CB -1.527 17.371 19.000 -0.170 0.000 0.814 374 A HN 1.686 nan 8.150 nan 0.000 0.444 375 S N -2.356 113.344 115.700 0.000 0.000 2.428 375 S HA -0.138 4.332 4.470 -0.001 0.000 0.230 375 S C 1.543 176.205 174.600 0.102 0.000 1.014 375 S CA 0.943 59.233 58.200 0.150 0.000 0.957 375 S CB -0.553 62.875 63.200 0.381 0.000 0.784 375 S HN 0.657 nan 8.310 nan 0.000 0.499 376 W N 1.144 122.335 121.300 -0.183 0.000 2.770 376 W HA 0.390 5.049 4.660 -0.000 0.000 0.256 376 W C 1.984 178.368 176.519 -0.225 0.000 1.291 376 W CA -0.457 56.741 57.345 -0.246 0.000 1.396 376 W CB -0.317 29.062 29.460 -0.135 0.000 1.114 376 W HN 0.186 nan 8.180 nan 0.000 0.637 377 V N -0.855 119.077 119.914 0.031 0.000 2.911 377 V HA 0.034 4.154 4.120 -0.001 0.000 0.237 377 V C 0.740 176.922 176.094 0.146 0.000 1.156 377 V CA 1.030 63.376 62.300 0.077 0.000 1.180 377 V CB 0.079 31.933 31.823 0.051 0.000 0.932 377 V HN -0.202 nan 8.190 nan 0.000 0.483 378 V N -0.610 119.346 119.914 0.070 0.000 2.572 378 V HA 0.498 4.618 4.120 -0.001 0.000 0.274 378 V C -2.512 173.570 176.094 -0.020 0.000 1.075 378 V CA -1.914 60.417 62.300 0.051 0.000 1.237 378 V CB 0.118 31.971 31.823 0.050 0.000 1.517 378 V HN 0.266 nan 8.190 nan 0.000 0.616 379 P HA 0.229 nan 4.420 nan 0.000 0.273 379 P C -0.069 177.283 177.300 0.087 0.000 1.250 379 P CA -0.176 62.920 63.100 -0.007 0.000 0.793 379 P CB 0.752 32.449 31.700 -0.005 0.000 1.011 380 F N 0.139 120.175 119.950 0.143 0.000 2.623 380 F HA 0.223 4.749 4.527 -0.000 0.000 0.383 380 F C 2.049 177.912 175.800 0.105 0.000 1.077 380 F CA 1.742 59.819 58.000 0.128 0.000 1.268 380 F CB -1.359 37.771 39.000 0.217 0.000 1.053 380 F HN 0.714 nan 8.300 nan 0.000 0.571 381 G N 2.008 110.940 108.800 0.221 0.000 2.153 381 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.252 381 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.252 381 G C 0.409 175.293 174.900 -0.026 0.000 0.994 381 G CA -0.099 45.056 45.100 0.092 0.000 0.698 381 G HN 1.149 nan 8.290 nan 0.000 0.521 382 A N 0.115 122.936 122.820 0.001 0.000 2.587 382 A HA 0.506 4.826 4.320 -0.001 0.000 0.233 382 A C 0.965 178.451 177.584 -0.162 0.000 1.049 382 A CA 1.382 53.382 52.037 -0.062 0.000 0.754 382 A CB 0.169 19.175 19.000 0.010 0.000 0.977 382 A HN 1.674 nan 8.150 nan 0.000 0.509 383 R N 0.853 121.190 120.500 -0.271 0.000 2.651 383 R HA 0.771 5.111 4.340 -0.001 0.000 0.278 383 R C -1.243 174.800 176.300 -0.428 0.000 1.010 383 R CA 0.031 55.931 56.100 -0.333 0.000 0.896 383 R CB 0.931 30.994 30.300 -0.396 0.000 1.211 383 R HN 1.240 nan 8.270 nan 0.000 0.456 384 A N 2.632 125.224 122.820 -0.380 0.000 2.350 384 A HA 0.729 5.048 4.320 -0.001 0.000 0.324 384 A C -1.596 175.647 177.584 -0.568 0.000 1.118 384 A CA -0.704 51.000 52.037 -0.555 0.000 0.783 384 A CB 1.026 19.787 19.000 -0.399 0.000 1.236 384 A HN 0.560 nan 8.150 nan 0.000 0.457 385 Y N 0.635 120.656 120.300 -0.464 0.000 2.341 385 Y HA 0.602 5.152 4.550 -0.001 0.000 0.338 385 Y C -0.899 174.706 175.900 -0.491 0.000 0.965 385 Y CA -1.553 56.367 58.100 -0.299 0.000 1.108 385 Y CB 1.190 39.670 38.460 0.034 0.000 1.180 385 Y HN 0.493 nan 8.280 nan 0.000 0.458 386 F N 1.986 122.066 119.950 0.216 0.000 2.375 386 F HA 0.461 4.987 4.527 -0.001 0.000 0.361 386 F C 0.204 176.056 175.800 0.087 0.000 1.117 386 F CA -1.075 56.999 58.000 0.124 0.000 1.037 386 F CB 1.099 40.181 39.000 0.136 0.000 1.192 386 F HN 0.385 nan 8.300 nan 0.000 0.452 387 E N 1.462 121.780 120.200 0.197 0.000 2.204 387 E HA 0.500 4.850 4.350 -0.001 0.000 0.276 387 E C -0.701 175.952 176.600 0.089 0.000 0.974 387 E CA -0.817 55.658 56.400 0.126 0.000 0.815 387 E CB 1.829 31.612 29.700 0.139 0.000 1.119 387 E HN 0.409 nan 8.360 nan 0.000 0.393 388 T N 3.388 117.986 114.554 0.074 0.000 2.824 388 T HA 0.531 4.881 4.350 -0.001 0.000 0.280 388 T C -0.129 174.600 174.700 0.049 0.000 0.995 388 T CA -0.669 61.463 62.100 0.054 0.000 1.009 388 T CB 0.537 69.439 68.868 0.056 0.000 0.955 388 T HN 0.426 nan 8.240 nan 0.000 0.452 389 M N 1.524 121.146 119.600 0.038 0.000 2.518 389 M HA 0.744 5.223 4.480 -0.001 0.000 0.300 389 M C -1.289 175.025 176.300 0.023 0.000 1.175 389 M CA -1.198 54.123 55.300 0.034 0.000 0.890 389 M CB 2.216 34.837 32.600 0.034 0.000 1.710 389 M HN 0.268 nan 8.290 nan 0.000 0.453 390 Q N 1.798 121.610 119.800 0.019 0.000 2.347 390 Q HA 0.558 4.898 4.340 -0.001 0.000 0.262 390 Q C -1.963 174.043 176.000 0.009 0.000 0.980 390 Q CA -0.062 55.749 55.803 0.014 0.000 0.867 390 Q CB 1.458 30.204 28.738 0.013 0.000 1.242 390 Q HN 0.902 nan 8.270 nan 0.000 0.453 391 c N 3.919 122.523 118.600 0.008 0.000 2.411 391 c HA 0.399 4.968 4.570 -0.001 0.000 0.330 391 c C 1.298 175.390 174.090 0.003 0.000 1.224 391 c CA -0.712 55.620 56.329 0.004 0.000 1.770 391 c CB 1.482 43.994 42.510 0.003 0.000 2.297 391 c HN 0.934 nan 8.230 nan 0.000 0.507 392 K N 1.165 121.565 120.400 0.000 0.000 2.211 392 K HA -0.137 4.182 4.320 -0.001 0.000 0.204 392 K C 2.005 178.606 176.600 0.001 0.000 1.047 392 K CA 1.780 58.067 56.287 0.000 0.000 0.935 392 K CB -0.111 32.388 32.500 -0.002 0.000 0.728 392 K HN 0.840 nan 8.250 nan 0.000 0.452 393 S N 0.544 116.244 115.700 0.000 0.000 2.474 393 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 393 S C 0.482 175.083 174.600 0.002 0.000 0.997 393 S CA 0.653 58.853 58.200 0.000 0.000 0.949 393 S CB 0.007 63.206 63.200 -0.001 0.000 0.766 393 S HN 0.241 nan 8.310 nan 0.000 0.517 394 E N -0.189 120.013 120.200 0.004 0.000 2.321 394 E HA 0.478 4.828 4.350 -0.001 0.000 0.281 394 E C -0.026 176.579 176.600 0.008 0.000 0.910 394 E CA -0.593 55.811 56.400 0.006 0.000 0.770 394 E CB 1.397 31.101 29.700 0.007 0.000 1.225 394 E HN -0.028 nan 8.360 nan 0.000 0.417 395 K N 1.536 121.941 120.400 0.008 0.000 2.057 395 K HA -0.017 4.302 4.320 -0.001 0.000 0.207 395 K C -0.064 176.543 176.600 0.012 0.000 1.049 395 K CA 1.214 57.507 56.287 0.009 0.000 0.931 395 K CB 0.080 32.585 32.500 0.009 0.000 0.714 395 K HN 0.529 nan 8.250 nan 0.000 0.440 396 E N 1.006 121.215 120.200 0.015 0.000 2.343 396 E HA 0.118 4.467 4.350 -0.001 0.000 0.269 396 E C -2.462 174.150 176.600 0.020 0.000 1.047 396 E CA -2.346 54.065 56.400 0.019 0.000 0.874 396 E CB 0.630 30.343 29.700 0.023 0.000 1.033 396 E HN -0.036 nan 8.360 nan 0.000 0.409 397 P HA 0.004 nan 4.420 nan 0.000 0.269 397 P C -0.789 176.527 177.300 0.026 0.000 1.209 397 P CA 0.432 63.547 63.100 0.026 0.000 0.776 397 P CB 0.453 32.172 31.700 0.032 0.000 0.876 398 L N 2.097 123.331 121.223 0.018 0.000 2.334 398 L HA 0.521 4.860 4.340 -0.001 0.000 0.276 398 L C -0.091 176.773 176.870 -0.010 0.000 1.014 398 L CA -1.159 53.684 54.840 0.004 0.000 0.815 398 L CB 1.832 43.891 42.059 -0.001 0.000 1.268 398 L HN 0.060 nan 8.230 nan 0.000 0.428 399 V N 2.478 122.358 119.914 -0.057 0.000 2.547 399 V HA 0.581 4.701 4.120 -0.001 0.000 0.299 399 V C -0.228 175.780 176.094 -0.145 0.000 1.040 399 V CA -0.642 61.584 62.300 -0.125 0.000 0.913 399 V CB 1.899 33.541 31.823 -0.301 0.000 0.992 399 V HN 0.726 nan 8.190 nan 0.000 0.449 400 R N 2.268 122.720 120.500 -0.081 0.000 2.651 400 R HA 0.790 5.129 4.340 -0.001 0.000 0.278 400 R C -1.210 175.093 176.300 0.004 0.000 1.010 400 R CA -0.445 55.624 56.100 -0.053 0.000 0.896 400 R CB 2.036 32.332 30.300 -0.006 0.000 1.211 400 R HN 0.853 nan 8.270 nan 0.000 0.456 401 A N 4.738 127.548 122.820 -0.015 0.000 2.318 401 A HA 0.591 4.911 4.320 -0.001 0.000 0.317 401 A C -1.440 176.079 177.584 -0.110 0.000 1.159 401 A CA -0.683 51.345 52.037 -0.014 0.000 0.799 401 A CB 1.091 20.153 19.000 0.104 0.000 1.194 401 A HN 0.413 nan 8.150 nan 0.000 0.479 402 L N 3.594 124.707 121.223 -0.184 0.000 2.325 402 L HA 0.512 4.851 4.340 -0.001 0.000 0.281 402 L C -0.468 176.191 176.870 -0.350 0.000 1.004 402 L CA -0.080 54.659 54.840 -0.169 0.000 0.823 402 L CB 0.868 42.930 42.059 0.005 0.000 1.236 402 L HN 0.624 nan 8.230 nan 0.000 0.415 403 I N 3.852 124.236 120.570 -0.309 0.000 2.354 403 I HA 0.257 4.426 4.170 -0.001 0.000 0.286 403 I C 0.093 176.065 176.117 -0.241 0.000 1.007 403 I CA -0.528 60.552 61.300 -0.366 0.000 1.167 403 I CB 0.734 38.485 38.000 -0.415 0.000 1.320 403 I HN 0.687 nan 8.210 nan 0.000 0.458 404 N N 5.043 123.591 118.700 -0.253 0.000 2.727 404 N HA -0.229 4.510 4.740 -0.001 0.000 0.249 404 N C -0.311 175.185 175.510 -0.023 0.000 1.048 404 N CA 0.701 53.714 53.050 -0.062 0.000 0.714 404 N CB -0.754 37.717 38.487 -0.027 0.000 0.959 404 N HN 0.747 nan 8.380 nan 0.000 0.544 405 D N -3.010 117.333 120.400 -0.094 0.000 2.792 405 D HA -0.217 4.423 4.640 -0.001 0.000 0.192 405 D C 0.391 176.659 176.300 -0.054 0.000 1.007 405 D CA 1.313 55.300 54.000 -0.022 0.000 1.020 405 D CB -0.656 40.178 40.800 0.056 0.000 1.089 405 D HN 0.694 nan 8.370 nan 0.000 0.438 406 R N 1.190 121.632 120.500 -0.097 0.000 2.308 406 R HA 0.404 4.744 4.340 -0.001 0.000 0.305 406 R C -0.193 176.071 176.300 -0.061 0.000 1.053 406 R CA -0.387 55.667 56.100 -0.077 0.000 0.957 406 R CB 0.928 31.182 30.300 -0.076 0.000 1.022 406 R HN -0.166 nan 8.270 nan 0.000 0.461 407 V N 5.696 125.589 119.914 -0.035 0.000 2.479 407 V HA 0.062 4.181 4.120 -0.001 0.000 0.281 407 V C -0.058 176.011 176.094 -0.042 0.000 1.031 407 V CA -0.101 62.177 62.300 -0.038 0.000 1.038 407 V CB 1.285 33.095 31.823 -0.022 0.000 0.981 407 V HN 0.500 nan 8.190 nan 0.000 0.478 408 V N 8.368 128.234 119.914 -0.080 0.000 2.275 408 V HA 0.282 4.401 4.120 -0.001 0.000 0.272 408 V C -2.181 173.854 176.094 -0.097 0.000 1.028 408 V CA -1.846 60.388 62.300 -0.110 0.000 0.810 408 V CB 1.220 32.910 31.823 -0.222 0.000 1.043 408 V HN 0.766 nan 8.190 nan 0.000 0.453 409 P HA 0.086 nan 4.420 nan 0.000 0.264 409 P C -0.078 177.163 177.300 -0.097 0.000 1.183 409 P CA 0.115 63.159 63.100 -0.093 0.000 0.763 409 P CB 0.456 32.093 31.700 -0.105 0.000 0.807 410 L N 3.973 125.140 121.223 -0.092 0.000 2.456 410 L HA 0.144 4.483 4.340 -0.001 0.000 0.272 410 L C 1.135 177.970 176.870 -0.059 0.000 1.189 410 L CA 0.141 54.977 54.840 -0.006 0.000 0.846 410 L CB -0.072 41.968 42.059 -0.033 0.000 1.111 410 L HN 0.457 nan 8.230 nan 0.000 0.475 411 H N 1.157 120.278 119.070 0.085 0.000 2.533 411 H HA 0.301 4.857 4.556 -0.001 0.000 0.343 411 H C 0.798 176.191 175.328 0.108 0.000 1.160 411 H CA 0.313 56.403 56.048 0.070 0.000 1.218 411 H CB 2.077 31.858 29.762 0.031 0.000 1.566 411 H HN 0.816 nan 8.280 nan 0.000 0.522 412 G N 0.517 109.426 108.800 0.181 0.000 2.175 412 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 412 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 412 G C 0.217 175.175 174.900 0.097 0.000 0.982 412 G CA 0.135 45.309 45.100 0.123 0.000 0.641 412 G HN 0.905 nan 8.290 nan 0.000 0.527 413 c N -1.747 116.913 118.600 0.100 0.000 3.291 413 c HA 0.761 5.330 4.570 -0.001 0.000 0.316 413 c C -0.197 173.921 174.090 0.047 0.000 1.391 413 c CA -0.968 55.415 56.329 0.090 0.000 1.394 413 c CB 1.717 44.325 42.510 0.163 0.000 1.744 413 c HN 0.290 nan 8.230 nan 0.000 0.461 414 D N 1.385 121.808 120.400 0.039 0.000 2.455 414 D HA 0.264 4.904 4.640 -0.001 0.000 0.234 414 D C 0.045 176.348 176.300 0.005 0.000 1.224 414 D CA 0.500 54.510 54.000 0.017 0.000 0.999 414 D CB 0.556 41.367 40.800 0.019 0.000 1.072 414 D HN 0.596 nan 8.370 nan 0.000 0.514 415 V N 3.762 123.666 119.914 -0.017 0.000 2.583 415 V HA 0.203 4.322 4.120 -0.001 0.000 0.287 415 V C 0.165 176.239 176.094 -0.032 0.000 1.051 415 V CA -0.519 61.760 62.300 -0.036 0.000 1.010 415 V CB 1.279 33.053 31.823 -0.081 0.000 0.988 415 V HN 0.584 nan 8.190 nan 0.000 0.478 416 D N 4.770 125.153 120.400 -0.029 0.000 2.506 416 D HA 0.189 4.829 4.640 -0.001 0.000 0.272 416 D C 0.886 177.171 176.300 -0.026 0.000 1.214 416 D CA -0.263 53.724 54.000 -0.022 0.000 1.067 416 D CB 0.550 41.340 40.800 -0.016 0.000 1.117 416 D HN 0.590 nan 8.370 nan 0.000 0.578 417 K N -0.554 119.834 120.400 -0.019 0.000 2.439 417 K HA 0.011 4.331 4.320 -0.001 0.000 0.197 417 K C 1.290 177.879 176.600 -0.017 0.000 1.041 417 K CA 0.808 57.085 56.287 -0.017 0.000 0.970 417 K CB -0.329 32.165 32.500 -0.010 0.000 0.773 417 K HN 0.365 nan 8.250 nan 0.000 0.479 418 L N 0.640 121.851 121.223 -0.019 0.000 2.628 418 L HA 0.237 4.576 4.340 -0.001 0.000 0.229 418 L C 0.768 177.621 176.870 -0.028 0.000 1.137 418 L CA 0.342 55.171 54.840 -0.019 0.000 0.909 418 L CB 0.104 42.154 42.059 -0.015 0.000 1.137 418 L HN 0.624 nan 8.230 nan 0.000 0.470 419 G N 0.921 109.698 108.800 -0.038 0.000 2.141 419 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.242 419 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.242 419 G C 0.261 175.120 174.900 -0.068 0.000 0.982 419 G CA -0.162 44.905 45.100 -0.055 0.000 0.662 419 G HN 0.400 nan 8.290 nan 0.000 0.527 420 R N -1.039 119.427 120.500 -0.057 0.000 2.643 420 R HA 0.760 5.100 4.340 -0.001 0.000 0.272 420 R C -0.289 175.979 176.300 -0.053 0.000 0.995 420 R CA -0.351 55.710 56.100 -0.066 0.000 1.032 420 R CB 1.556 31.830 30.300 -0.043 0.000 1.126 420 R HN 0.192 nan 8.270 nan 0.000 0.505 421 c N 0.747 119.310 118.600 -0.061 0.000 2.707 421 c HA 0.358 4.928 4.570 -0.001 0.000 0.313 421 c C -0.255 173.845 174.090 0.017 0.000 1.209 421 c CA -1.052 55.276 56.329 -0.002 0.000 1.635 421 c CB 1.998 44.544 42.510 0.060 0.000 2.206 421 c HN 0.732 nan 8.230 nan 0.000 0.485 422 K N 1.276 121.702 120.400 0.043 0.000 2.436 422 K HA 0.051 4.370 4.320 -0.001 0.000 0.275 422 K C 0.962 177.621 176.600 0.098 0.000 0.999 422 K CA -0.270 56.049 56.287 0.053 0.000 0.980 422 K CB 0.344 32.871 32.500 0.046 0.000 0.919 422 K HN 0.540 nan 8.250 nan 0.000 0.484 423 L N 3.657 124.936 121.223 0.092 0.000 1.990 423 L HA -0.284 4.056 4.340 -0.001 0.000 0.213 423 L C 1.392 178.351 176.870 0.148 0.000 1.072 423 L CA 2.040 56.963 54.840 0.139 0.000 0.755 423 L CB -0.611 41.505 42.059 0.095 0.000 0.889 423 L HN 0.631 nan 8.230 nan 0.000 0.432 424 N N -0.144 118.608 118.700 0.087 0.000 2.166 424 N HA -0.199 4.541 4.740 -0.001 0.000 0.186 424 N C 1.633 177.180 175.510 0.062 0.000 1.019 424 N CA 1.460 54.546 53.050 0.059 0.000 0.856 424 N CB -0.522 37.986 38.487 0.036 0.000 0.993 424 N HN 0.527 nan 8.380 nan 0.000 0.426 425 D N -0.017 120.434 120.400 0.085 0.000 2.117 425 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 425 D C 1.748 178.124 176.300 0.125 0.000 0.982 425 D CA 0.516 54.567 54.000 0.085 0.000 0.828 425 D CB -0.258 40.592 40.800 0.084 0.000 0.967 425 D HN 0.121 nan 8.370 nan 0.000 0.464 426 F N 0.763 120.720 119.950 0.011 0.000 2.095 426 F HA -0.182 4.345 4.527 -0.001 0.000 0.298 426 F C 2.159 177.965 175.800 0.011 0.000 1.104 426 F CA 1.166 59.175 58.000 0.014 0.000 1.232 426 F CB -0.672 38.337 39.000 0.015 0.000 0.987 426 F HN -0.110 nan 8.300 nan 0.000 0.475 427 V N 0.772 120.601 119.914 -0.141 0.000 2.343 427 V HA -0.312 3.807 4.120 -0.001 0.000 0.247 427 V C 2.528 178.512 176.094 -0.185 0.000 1.051 427 V CA 2.253 64.400 62.300 -0.256 0.000 1.036 427 V CB -0.819 30.945 31.823 -0.099 0.000 0.654 427 V HN 0.334 nan 8.190 nan 0.000 0.451 428 K N 0.346 120.695 120.400 -0.085 0.000 2.103 428 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 428 K C 2.081 178.648 176.600 -0.055 0.000 1.048 428 K CA 1.672 57.928 56.287 -0.051 0.000 0.930 428 K CB -0.581 31.912 32.500 -0.011 0.000 0.716 428 K HN 0.521 nan 8.250 nan 0.000 0.444 429 G N 0.724 109.485 108.800 -0.065 0.000 2.471 429 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.219 429 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.219 429 G C 1.025 175.882 174.900 -0.071 0.000 1.125 429 G CA 0.274 45.351 45.100 -0.039 0.000 0.775 429 G HN 0.239 nan 8.290 nan 0.000 0.548 430 L N 2.375 123.490 121.223 -0.180 0.000 2.779 430 L HA 0.086 4.426 4.340 -0.001 0.000 0.239 430 L C 2.453 179.297 176.870 -0.044 0.000 1.245 430 L CA 0.129 54.882 54.840 -0.144 0.000 1.064 430 L CB -0.066 41.801 42.059 -0.320 0.000 1.350 430 L HN 0.298 nan 8.230 nan 0.000 0.455 431 S N -0.884 114.817 115.700 0.002 0.000 2.402 431 S HA -0.270 4.199 4.470 -0.001 0.000 0.233 431 S C 1.577 176.222 174.600 0.075 0.000 1.030 431 S CA 0.920 59.136 58.200 0.026 0.000 1.003 431 S CB -0.529 62.699 63.200 0.046 0.000 0.813 431 S HN 0.727 nan 8.310 nan 0.000 0.477 432 W N 2.601 123.875 121.300 -0.045 0.000 2.378 432 W HA 0.109 4.769 4.660 -0.001 0.000 0.313 432 W C 2.680 179.173 176.519 -0.044 0.000 1.197 432 W CA 1.425 58.753 57.345 -0.027 0.000 1.304 432 W CB -0.778 28.675 29.460 -0.013 0.000 1.148 432 W HN 0.330 nan 8.180 nan 0.000 0.494 433 A N 0.721 123.557 122.820 0.027 0.000 1.902 433 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 433 A C 2.003 179.430 177.584 -0.262 0.000 1.181 433 A CA 1.830 53.740 52.037 -0.211 0.000 0.623 433 A CB -0.819 18.153 19.000 -0.047 0.000 0.818 433 A HN 0.407 nan 8.150 nan 0.000 0.443 434 R N 0.230 120.630 120.500 -0.166 0.000 2.159 434 R HA -0.108 4.232 4.340 -0.001 0.000 0.237 434 R C 2.267 178.475 176.300 -0.153 0.000 1.131 434 R CA 1.550 57.556 56.100 -0.156 0.000 0.982 434 R CB -0.329 29.906 30.300 -0.109 0.000 0.868 434 R HN 0.712 nan 8.270 nan 0.000 0.453 435 S N -1.184 114.417 115.700 -0.165 0.000 2.558 435 S HA 0.112 4.581 4.470 -0.001 0.000 0.217 435 S C 1.385 175.905 174.600 -0.133 0.000 0.975 435 S CA 0.420 58.553 58.200 -0.112 0.000 0.912 435 S CB 0.768 63.914 63.200 -0.089 0.000 0.776 435 S HN 0.486 nan 8.310 nan 0.000 0.526 436 G N 0.532 109.114 108.800 -0.364 0.000 2.157 436 G HA2 0.084 4.044 3.960 -0.001 0.000 0.239 436 G HA3 0.084 4.044 3.960 -0.001 0.000 0.239 436 G C 1.184 175.779 174.900 -0.507 0.000 0.982 436 G CA 0.299 45.103 45.100 -0.494 0.000 0.650 436 G HN 1.633 nan 8.290 nan 0.000 0.527 437 G N 1.146 109.438 108.800 -0.847 0.000 2.627 437 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.312 437 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.312 437 G C 0.685 175.390 174.900 -0.326 0.000 1.299 437 G CA 1.154 45.478 45.100 -1.292 0.000 0.989 437 G HN 2.041 nan 8.290 nan 0.000 0.547 438 N N 0.834 119.513 118.700 -0.036 0.000 2.376 438 N HA 0.026 4.765 4.740 -0.001 0.000 0.249 438 N C 1.270 176.831 175.510 0.086 0.000 1.140 438 N CA 0.562 53.681 53.050 0.114 0.000 0.870 438 N CB -0.280 38.333 38.487 0.209 0.000 1.124 438 N HN 0.818 nan 8.380 nan 0.000 0.505 439 W N 1.396 122.625 121.300 -0.119 0.000 2.342 439 W HA -0.088 4.572 4.660 -0.001 0.000 0.297 439 W C 1.409 177.891 176.519 -0.061 0.000 1.213 439 W CA 1.796 59.077 57.345 -0.106 0.000 1.251 439 W CB -0.354 29.043 29.460 -0.106 0.000 1.136 439 W HN 0.303 nan 8.180 nan 0.000 0.526 440 G N 0.662 109.532 108.800 0.116 0.000 2.485 440 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.221 440 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.221 440 G C 1.269 176.113 174.900 -0.092 0.000 1.115 440 G CA 0.899 46.042 45.100 0.073 0.000 0.751 440 G HN 0.247 nan 8.290 nan 0.000 0.567 441 E N -0.018 120.098 120.200 -0.141 0.000 2.333 441 E HA -0.082 4.268 4.350 -0.001 0.000 0.198 441 E C 2.476 178.869 176.600 -0.345 0.000 1.007 441 E CA 0.363 56.663 56.400 -0.167 0.000 0.845 441 E CB -0.479 29.165 29.700 -0.094 0.000 0.766 441 E HN 0.449 nan 8.360 nan 0.000 0.507 442 c N 0.427 118.603 118.600 -0.707 0.000 2.403 442 c HA -0.120 4.450 4.570 -0.001 0.000 0.279 442 c C 1.169 174.644 174.090 -1.026 0.000 1.269 442 c CA 0.549 56.180 56.329 -1.165 0.000 1.774 442 c CB -0.994 40.108 42.510 -2.346 0.000 1.993 442 c HN 0.118 nan 8.230 nan 0.000 0.496 443 F N 0.000 119.844 119.950 -0.176 0.000 2.286 443 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 443 F CA 0.000 57.935 58.000 -0.107 0.000 1.383 443 F CB 0.000 38.945 39.000 -0.092 0.000 1.145 443 F HN 0.000 nan 8.300 nan 0.000 0.574