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 3e8j_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPVEAVKEFL LKLQDDICHA IEAEDEQATF MEDKWTREGG GGGRTRVIAN DATA SEQUENCE GAVIEKGGVN FSHVYGKGXX XXXXXXXXXX XXCNYQAMGV SLVIHPKNPH DATA SEQUENCE VPTSHANVRL FVAEKEGKEP VWWFGGGFDL TPYYAVEEDC YYFHHVAQEL DATA SEQUENCE CRPFGADVYE RFKAWCDEYF FIPHRNEARG IGGLFFDDLN EWPFEKCFAF DATA SEQUENCE MQAVGKGFID AYIPIVNRRK NTPYTEQQVE FQEFRRGRYA EFNLVIDRGT DATA SEQUENCE KFGLQSGGRT ESILMSLPPR ARWGYNWHPE PGTPEARLTE YFLTKKQWV 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.556 176.870 -0.524 0.000 1.165 3 L CA 0.000 54.500 54.840 -0.567 0.000 0.813 3 L CB 0.000 41.747 42.059 -0.519 0.000 0.961 4 P HA 0.146 nan 4.420 nan 0.000 0.231 4 P C 0.834 177.964 177.300 -0.282 0.000 1.811 4 P CA -0.197 62.723 63.100 -0.300 0.000 1.051 4 P CB 1.052 32.646 31.700 -0.176 0.000 1.951 5 V N 1.187 120.940 119.914 -0.267 0.000 2.515 5 V HA -0.169 3.951 4.120 0.000 0.000 0.250 5 V C 2.499 178.495 176.094 -0.164 0.000 1.058 5 V CA 1.595 63.769 62.300 -0.209 0.000 1.064 5 V CB -0.568 31.136 31.823 -0.200 0.000 0.675 5 V HN 0.317 nan 8.190 nan 0.000 0.461 6 E N 0.257 120.381 120.200 -0.126 0.000 2.106 6 E HA -0.149 4.201 4.350 0.000 0.000 0.192 6 E C 2.358 178.940 176.600 -0.030 0.000 0.984 6 E CA 1.396 57.753 56.400 -0.072 0.000 0.806 6 E CB -0.348 29.322 29.700 -0.050 0.000 0.750 6 E HN 0.572 nan 8.360 nan 0.000 0.458 7 A N 0.765 123.565 122.820 -0.033 0.000 1.902 7 A HA -0.133 4.187 4.320 0.000 0.000 0.217 7 A C 2.588 180.245 177.584 0.121 0.000 1.181 7 A CA 1.404 53.482 52.037 0.068 0.000 0.623 7 A CB -0.626 18.434 19.000 0.101 0.000 0.818 7 A HN 0.137 nan 8.150 nan 0.000 0.443 8 V N 0.391 120.213 119.914 -0.154 0.000 2.287 8 V HA -0.305 3.815 4.120 0.000 0.000 0.248 8 V C 2.541 178.754 176.094 0.199 0.000 1.053 8 V CA 2.482 64.739 62.300 -0.071 0.000 1.027 8 V CB -0.740 30.936 31.823 -0.244 0.000 0.646 8 V HN 0.716 nan 8.190 nan 0.000 0.447 9 K N 0.166 120.601 120.400 0.059 0.000 2.032 9 K HA -0.243 4.077 4.320 0.000 0.000 0.209 9 K C 2.140 178.790 176.600 0.083 0.000 1.048 9 K CA 2.017 58.351 56.287 0.077 0.000 0.927 9 K CB -0.186 32.292 32.500 -0.036 0.000 0.712 9 K HN 0.571 nan 8.250 nan 0.000 0.441 10 E N -0.313 119.937 120.200 0.084 0.000 2.085 10 E HA -0.215 4.135 4.350 0.000 0.000 0.194 10 E C 1.824 178.494 176.600 0.116 0.000 0.994 10 E CA 1.439 57.878 56.400 0.066 0.000 0.801 10 E CB -0.236 29.517 29.700 0.088 0.000 0.743 10 E HN 0.362 nan 8.360 nan 0.000 0.453 11 F N 1.351 121.381 119.950 0.134 0.000 2.102 11 F HA -0.170 4.357 4.527 0.000 0.000 0.298 11 F C 1.845 177.712 175.800 0.111 0.000 1.105 11 F CA 1.295 59.391 58.000 0.159 0.000 1.239 11 F CB -0.155 39.034 39.000 0.315 0.000 0.991 11 F HN -0.090 nan 8.300 nan 0.000 0.474 12 L N -0.152 121.075 121.223 0.007 0.000 2.093 12 L HA -0.217 4.123 4.340 0.000 0.000 0.208 12 L C 2.476 179.232 176.870 -0.191 0.000 1.085 12 L CA 1.059 55.860 54.840 -0.065 0.000 0.755 12 L CB -0.710 41.537 42.059 0.314 0.000 0.904 12 L HN 0.255 nan 8.230 nan 0.000 0.435 13 L N -0.197 120.855 121.223 -0.286 0.000 2.056 13 L HA -0.217 4.123 4.340 0.000 0.000 0.207 13 L C 2.662 179.353 176.870 -0.299 0.000 1.078 13 L CA 1.289 55.868 54.840 -0.435 0.000 0.749 13 L CB -0.459 41.323 42.059 -0.462 0.000 0.901 13 L HN 0.228 nan 8.230 nan 0.000 0.433 14 K N 0.413 120.665 120.400 -0.248 0.000 2.097 14 K HA -0.221 4.099 4.320 0.000 0.000 0.206 14 K C 2.142 178.582 176.600 -0.266 0.000 1.049 14 K CA 1.160 57.324 56.287 -0.204 0.000 0.933 14 K CB -0.076 32.348 32.500 -0.126 0.000 0.717 14 K HN 0.058 nan 8.250 nan 0.000 0.442 15 L N 1.742 122.704 121.223 -0.434 0.000 2.017 15 L HA -0.195 4.146 4.340 0.000 0.000 0.208 15 L C 2.486 179.209 176.870 -0.245 0.000 1.073 15 L CA 1.850 56.448 54.840 -0.404 0.000 0.745 15 L CB -0.736 40.953 42.059 -0.617 0.000 0.894 15 L HN 0.362 nan 8.230 nan 0.000 0.432 16 Q N -0.812 118.846 119.800 -0.236 0.000 2.061 16 Q HA -0.260 4.080 4.340 0.000 0.000 0.204 16 Q C 1.790 177.615 176.000 -0.291 0.000 0.984 16 Q CA 2.209 57.881 55.803 -0.219 0.000 0.846 16 Q CB -0.139 28.493 28.738 -0.176 0.000 0.902 16 Q HN 0.570 nan 8.270 nan 0.000 0.421 17 D N 0.578 120.804 120.400 -0.290 0.000 2.104 17 D HA -0.162 4.478 4.640 0.000 0.000 0.194 17 D C 1.564 177.633 176.300 -0.386 0.000 0.994 17 D CA 1.458 55.232 54.000 -0.377 0.000 0.830 17 D CB -0.348 40.327 40.800 -0.209 0.000 0.959 17 D HN 0.341 nan 8.370 nan 0.000 0.452 18 D N 0.206 120.507 120.400 -0.165 0.000 2.117 18 D HA -0.065 4.575 4.640 0.000 0.000 0.197 18 D C 2.340 178.616 176.300 -0.040 0.000 0.987 18 D CA 0.355 54.332 54.000 -0.037 0.000 0.829 18 D CB -0.298 40.490 40.800 -0.020 0.000 0.961 18 D HN 0.264 nan 8.370 nan 0.000 0.460 19 I N 0.387 120.910 120.570 -0.078 0.000 2.226 19 I HA -0.285 3.885 4.170 0.000 0.000 0.245 19 I C 2.432 178.505 176.117 -0.074 0.000 1.100 19 I CA 0.662 61.957 61.300 -0.008 0.000 1.374 19 I CB -0.165 37.845 38.000 0.017 0.000 1.057 19 I HN 0.075 nan 8.210 nan 0.000 0.413 20 C N 0.055 119.171 119.300 -0.307 0.000 2.432 20 C HA -0.175 4.285 4.460 0.000 0.000 0.277 20 C C 2.834 177.784 174.990 -0.067 0.000 1.249 20 C CA 0.671 59.397 59.018 -0.487 0.000 1.725 20 C CB -1.389 25.877 27.740 -0.790 0.000 2.028 20 C HN 0.499 nan 8.230 nan 0.000 0.477 21 H N 0.858 119.932 119.070 0.007 0.000 2.353 21 H HA -0.046 4.510 4.556 0.000 0.000 0.300 21 H C 2.452 177.823 175.328 0.073 0.000 1.090 21 H CA 1.824 57.904 56.048 0.054 0.000 1.327 21 H CB -0.966 28.807 29.762 0.019 0.000 1.383 21 H HN 0.499 nan 8.280 nan 0.000 0.508 22 A N 1.009 123.931 122.820 0.170 0.000 1.908 22 A HA -0.128 4.192 4.320 0.000 0.000 0.218 22 A C 2.699 180.360 177.584 0.128 0.000 1.181 22 A CA 1.436 53.542 52.037 0.115 0.000 0.627 22 A CB -0.796 18.248 19.000 0.074 0.000 0.818 22 A HN 0.305 nan 8.150 nan 0.000 0.445 23 I N -0.678 120.009 120.570 0.195 0.000 2.202 23 I HA -0.234 3.936 4.170 0.000 0.000 0.242 23 I C 2.509 178.752 176.117 0.210 0.000 1.091 23 I CA 1.481 62.926 61.300 0.242 0.000 1.368 23 I CB -0.468 37.787 38.000 0.424 0.000 1.058 23 I HN 0.416 nan 8.210 nan 0.000 0.410 24 E N 0.990 121.354 120.200 0.273 0.000 2.097 24 E HA -0.270 4.080 4.350 0.000 0.000 0.196 24 E C 2.310 178.979 176.600 0.116 0.000 1.000 24 E CA 1.477 57.992 56.400 0.192 0.000 0.804 24 E CB -0.240 29.614 29.700 0.256 0.000 0.740 24 E HN 0.532 nan 8.360 nan 0.000 0.454 25 A N 1.347 124.234 122.820 0.113 0.000 1.972 25 A HA -0.201 4.119 4.320 0.000 0.000 0.219 25 A C 1.949 179.557 177.584 0.040 0.000 1.169 25 A CA 1.205 53.281 52.037 0.065 0.000 0.635 25 A CB -0.217 18.816 19.000 0.056 0.000 0.810 25 A HN 0.071 nan 8.150 nan 0.000 0.446 26 E N -0.006 120.219 120.200 0.042 0.000 2.107 26 E HA -0.149 4.201 4.350 0.000 0.000 0.191 26 E C 1.598 178.207 176.600 0.016 0.000 0.982 26 E CA 1.139 57.548 56.400 0.014 0.000 0.809 26 E CB -0.362 29.336 29.700 -0.004 0.000 0.756 26 E HN 0.740 nan 8.360 nan 0.000 0.459 27 D N 0.597 121.014 120.400 0.028 0.000 2.137 27 D HA -0.132 4.508 4.640 0.000 0.000 0.202 27 D C -0.117 176.191 176.300 0.014 0.000 0.970 27 D CA 0.754 54.764 54.000 0.017 0.000 0.837 27 D CB 0.376 41.179 40.800 0.006 0.000 0.981 27 D HN 0.104 nan 8.370 nan 0.000 0.475 28 E N -0.426 119.786 120.200 0.020 0.000 3.070 28 E HA -0.283 4.067 4.350 0.000 0.000 0.285 28 E C 0.798 177.405 176.600 0.011 0.000 0.972 28 E CA 0.801 57.211 56.400 0.016 0.000 0.915 28 E CB -1.262 28.445 29.700 0.011 0.000 1.466 28 E HN 0.499 nan 8.360 nan 0.000 0.432 29 Q N -0.815 118.989 119.800 0.007 0.000 2.024 29 Q HA 0.347 4.687 4.340 0.000 0.000 0.155 29 Q C -0.112 175.884 176.000 -0.007 0.000 0.584 29 Q CA 0.472 56.276 55.803 0.001 0.000 0.855 29 Q CB 0.547 29.284 28.738 -0.002 0.000 1.073 29 Q HN 0.203 nan 8.270 nan 0.000 0.313 30 A N 1.136 123.941 122.820 -0.025 0.000 2.304 30 A HA 0.600 4.920 4.320 0.000 0.000 0.271 30 A C -0.002 177.549 177.584 -0.056 0.000 1.091 30 A CA 0.399 52.406 52.037 -0.050 0.000 0.812 30 A CB 0.688 19.635 19.000 -0.087 0.000 1.056 30 A HN 0.459 nan 8.150 nan 0.000 0.489 31 T N -1.859 112.662 114.554 -0.056 0.000 2.916 31 T HA 0.659 5.009 4.350 0.000 0.000 0.292 31 T C -0.562 174.097 174.700 -0.069 0.000 1.064 31 T CA -0.547 61.550 62.100 -0.005 0.000 1.011 31 T CB 0.735 69.647 68.868 0.074 0.000 1.152 31 T HN 0.261 nan 8.240 nan 0.000 0.510 32 F N 2.094 122.071 119.950 0.044 0.000 2.472 32 F HA 0.372 4.899 4.527 0.000 0.000 0.364 32 F C 0.929 176.752 175.800 0.037 0.000 1.090 32 F CA -0.648 57.374 58.000 0.037 0.000 1.188 32 F CB 0.725 39.739 39.000 0.022 0.000 1.105 32 F HN 0.212 nan 8.300 nan 0.000 0.536 33 M N 3.321 123.027 119.600 0.176 0.000 2.233 33 M HA 0.234 4.714 4.480 0.000 0.000 0.355 33 M C -0.110 176.284 176.300 0.157 0.000 1.191 33 M CA -0.289 55.091 55.300 0.132 0.000 1.101 33 M CB 1.241 33.890 32.600 0.082 0.000 1.592 33 M HN 0.587 nan 8.290 nan 0.000 0.461 34 E N 1.772 122.047 120.200 0.125 0.000 2.214 34 E HA 0.259 4.609 4.350 0.000 0.000 0.274 34 E C -1.361 175.308 176.600 0.115 0.000 0.977 34 E CA -0.426 56.044 56.400 0.117 0.000 0.827 34 E CB 1.456 31.204 29.700 0.080 0.000 1.130 34 E HN 0.586 nan 8.360 nan 0.000 0.394 35 D N 4.056 124.543 120.400 0.145 0.000 2.421 35 D HA 0.195 4.835 4.640 0.000 0.000 0.254 35 D C -1.162 175.276 176.300 0.230 0.000 1.238 35 D CA -0.463 53.641 54.000 0.174 0.000 0.919 35 D CB 0.836 41.747 40.800 0.185 0.000 1.152 35 D HN 0.344 nan 8.370 nan 0.000 0.552 36 K N 2.949 123.441 120.400 0.153 0.000 2.185 36 K HA 0.416 4.736 4.320 0.000 0.000 0.271 36 K C -0.168 176.550 176.600 0.196 0.000 1.013 36 K CA -0.526 55.812 56.287 0.085 0.000 0.943 36 K CB 1.466 33.975 32.500 0.016 0.000 0.998 36 K HN 0.430 nan 8.250 nan 0.000 0.468 37 W N 0.061 121.384 121.300 0.037 0.000 3.075 37 W HA 0.442 5.102 4.660 0.000 0.000 0.334 37 W C -1.114 175.408 176.519 0.005 0.000 1.243 37 W CA -0.907 56.449 57.345 0.019 0.000 1.170 37 W CB 0.472 29.942 29.460 0.016 0.000 1.452 37 W HN 0.629 nan 8.180 nan 0.000 0.572 38 T N -0.536 114.174 114.554 0.259 0.000 2.865 38 T HA 0.716 5.067 4.350 0.000 0.000 0.294 38 T C -0.853 173.976 174.700 0.216 0.000 1.119 38 T CA -1.073 61.076 62.100 0.082 0.000 1.007 38 T CB 2.943 71.811 68.868 -0.001 0.000 1.225 38 T HN 0.504 nan 8.240 nan 0.000 0.515 39 R N 0.907 121.452 120.500 0.075 0.000 2.621 39 R HA 0.361 4.701 4.340 0.000 0.000 0.292 39 R C -0.617 175.678 176.300 -0.009 0.000 0.969 39 R CA -0.813 55.325 56.100 0.062 0.000 0.887 39 R CB 1.807 32.136 30.300 0.048 0.000 1.180 39 R HN 0.724 nan 8.270 nan 0.000 0.450 40 E N 1.200 121.408 120.200 0.012 0.000 2.603 40 E HA -0.031 4.319 4.350 0.000 0.000 0.242 40 E C 0.685 177.283 176.600 -0.004 0.000 1.083 40 E CA 0.776 57.180 56.400 0.007 0.000 0.950 40 E CB 0.060 29.770 29.700 0.016 0.000 0.952 40 E HN 0.852 nan 8.360 nan 0.000 0.498 41 G N 3.315 112.115 108.800 0.000 0.000 2.305 41 G HA2 -0.263 3.697 3.960 0.000 0.000 0.287 41 G HA3 -0.263 3.697 3.960 0.000 0.000 0.287 41 G C 0.636 175.538 174.900 0.004 0.000 1.036 41 G CA 0.385 45.507 45.100 0.037 0.000 0.887 41 G HN 0.698 nan 8.290 nan 0.000 0.505 42 G N -1.545 107.131 108.800 -0.208 0.000 5.302 42 G HA2 0.668 4.628 3.960 0.000 0.000 0.223 42 G HA3 0.668 4.628 3.960 0.000 0.000 0.223 42 G C 1.142 175.462 174.900 -0.967 0.000 0.832 42 G CA 1.430 46.195 45.100 -0.559 0.000 0.714 42 G HN 2.004 nan 8.290 nan 0.000 0.444 43 G N -0.293 107.826 108.800 -1.134 0.000 2.509 43 G HA2 0.404 4.364 3.960 0.000 0.000 0.259 43 G HA3 0.404 4.364 3.960 0.000 0.000 0.259 43 G C 0.693 175.305 174.900 -0.482 0.000 1.169 43 G CA 0.816 45.373 45.100 -0.904 0.000 0.953 43 G HN 2.193 nan 8.290 nan 0.000 0.563 44 G N -2.708 105.763 108.800 -0.547 0.000 2.455 44 G HA2 0.765 4.725 3.960 0.000 0.000 0.223 44 G HA3 0.765 4.725 3.960 0.000 0.000 0.223 44 G C 0.247 174.396 174.900 -1.251 0.000 1.226 44 G CA 1.123 45.655 45.100 -0.946 0.000 0.948 44 G HN 2.839 nan 8.290 nan 0.000 0.478 45 G N -1.295 106.574 108.800 -1.552 0.000 2.441 45 G HA2 0.601 4.561 3.960 0.000 0.000 0.294 45 G HA3 0.601 4.561 3.960 0.000 0.000 0.294 45 G C -1.842 172.748 174.900 -0.516 0.000 1.393 45 G CA -0.758 43.853 45.100 -0.816 0.000 0.796 45 G HN 0.637 nan 8.290 nan 0.000 0.494 46 R N 0.485 121.014 120.500 0.048 0.000 2.371 46 R HA 0.528 4.868 4.340 0.000 0.000 0.312 46 R C -0.850 175.590 176.300 0.233 0.000 0.980 46 R CA -0.590 55.575 56.100 0.107 0.000 0.867 46 R CB 1.745 32.082 30.300 0.062 0.000 1.163 46 R HN 0.429 nan 8.270 nan 0.000 0.492 47 T N 3.290 118.033 114.554 0.315 0.000 2.817 47 T HA 0.346 4.696 4.350 0.000 0.000 0.293 47 T C 0.122 174.942 174.700 0.199 0.000 0.964 47 T CA -0.356 61.914 62.100 0.285 0.000 1.085 47 T CB 0.936 69.990 68.868 0.310 0.000 0.921 47 T HN 0.284 nan 8.240 nan 0.000 0.502 48 R N 1.881 122.488 120.500 0.179 0.000 2.502 48 R HA 0.621 4.962 4.340 0.000 0.000 0.300 48 R C -1.056 175.470 176.300 0.377 0.000 0.984 48 R CA -0.710 55.520 56.100 0.217 0.000 0.882 48 R CB 1.745 32.084 30.300 0.065 0.000 1.180 48 R HN 0.552 nan 8.270 nan 0.000 0.444 49 V N 0.865 121.009 119.914 0.384 0.000 2.823 49 V HA 0.714 4.835 4.120 0.000 0.000 0.312 49 V C -0.431 175.696 176.094 0.055 0.000 1.072 49 V CA -0.986 61.477 62.300 0.272 0.000 0.937 49 V CB 2.249 34.160 31.823 0.147 0.000 1.013 49 V HN 0.748 nan 8.190 nan 0.000 0.430 50 I N 2.354 122.812 120.570 -0.186 0.000 2.647 50 I HA 0.938 5.108 4.170 0.000 0.000 0.295 50 I C -0.309 175.701 176.117 -0.178 0.000 1.078 50 I CA -0.629 60.425 61.300 -0.409 0.000 1.048 50 I CB 1.995 39.390 38.000 -1.009 0.000 1.239 50 I HN 1.218 nan 8.210 nan 0.000 0.421 51 A N 4.344 127.085 122.820 -0.131 0.000 2.574 51 A HA 0.525 4.845 4.320 0.000 0.000 0.297 51 A C -0.512 177.038 177.584 -0.056 0.000 1.062 51 A CA -0.516 51.482 52.037 -0.065 0.000 0.686 51 A CB 1.116 20.097 19.000 -0.032 0.000 1.285 51 A HN 0.818 nan 8.150 nan 0.000 0.403 52 N N -0.421 118.256 118.700 -0.038 0.000 2.735 52 N HA -0.157 4.583 4.740 0.000 0.000 0.248 52 N C 0.462 175.956 175.510 -0.027 0.000 1.083 52 N CA 1.477 54.511 53.050 -0.027 0.000 0.703 52 N CB -1.401 37.073 38.487 -0.022 0.000 1.005 52 N HN 1.393 nan 8.380 nan 0.000 0.550 53 G N -0.829 107.950 108.800 -0.035 0.000 2.563 53 G HA2 0.563 4.523 3.960 0.000 0.000 0.283 53 G HA3 0.563 4.523 3.960 0.000 0.000 0.283 53 G C 1.086 175.983 174.900 -0.006 0.000 1.309 53 G CA 0.134 45.217 45.100 -0.029 0.000 1.022 53 G HN 0.264 nan 8.290 nan 0.000 0.501 54 A N -1.433 121.388 122.820 0.002 0.000 1.969 54 A HA 0.133 4.453 4.320 0.000 0.000 0.218 54 A C 2.054 179.656 177.584 0.031 0.000 1.169 54 A CA 2.140 54.188 52.037 0.019 0.000 0.635 54 A CB -0.193 18.817 19.000 0.016 0.000 0.810 54 A HN 0.534 nan 8.150 nan 0.000 0.445 55 V N -0.813 119.112 119.914 0.019 0.000 3.137 55 V HA 0.207 4.327 4.120 0.000 0.000 0.236 55 V C 0.123 176.229 176.094 0.020 0.000 1.260 55 V CA 0.005 62.319 62.300 0.023 0.000 1.244 55 V CB 0.152 31.986 31.823 0.018 0.000 1.016 55 V HN 0.314 nan 8.190 nan 0.000 0.477 56 I N 1.578 122.154 120.570 0.010 0.000 2.312 56 I HA 0.350 4.520 4.170 0.000 0.000 0.290 56 I C 1.160 177.273 176.117 -0.007 0.000 1.008 56 I CA -0.027 61.281 61.300 0.014 0.000 1.226 56 I CB 1.050 39.050 38.000 0.001 0.000 1.371 56 I HN 0.244 nan 8.210 nan 0.000 0.468 57 E N 5.939 126.143 120.200 0.006 0.000 2.051 57 E HA -0.032 4.318 4.350 0.000 0.000 0.189 57 E C 0.415 177.015 176.600 -0.001 0.000 0.979 57 E CA 1.357 57.752 56.400 -0.009 0.000 0.803 57 E CB 0.477 30.161 29.700 -0.027 0.000 0.761 57 E HN 0.541 nan 8.360 nan 0.000 0.451 58 K N -0.916 119.509 120.400 0.042 0.000 2.535 58 K HA 0.577 4.897 4.320 0.000 0.000 0.251 58 K C -1.395 175.263 176.600 0.096 0.000 0.942 58 K CA -0.315 56.011 56.287 0.065 0.000 0.798 58 K CB 1.728 34.285 32.500 0.095 0.000 1.267 58 K HN 0.164 nan 8.250 nan 0.000 0.434 59 G N 1.022 109.863 108.800 0.069 0.000 2.733 59 G HA2 0.682 4.642 3.960 0.000 0.000 0.297 59 G HA3 0.682 4.642 3.960 0.000 0.000 0.297 59 G C -1.342 173.678 174.900 0.201 0.000 1.422 59 G CA -0.778 44.392 45.100 0.117 0.000 0.942 59 G HN 0.671 nan 8.290 nan 0.000 0.510 60 G N -1.062 107.877 108.800 0.233 0.000 2.682 60 G HA2 0.631 4.591 3.960 0.000 0.000 0.300 60 G HA3 0.631 4.591 3.960 0.000 0.000 0.300 60 G C -1.510 173.500 174.900 0.183 0.000 1.391 60 G CA -0.574 44.679 45.100 0.255 0.000 0.990 60 G HN 1.148 nan 8.290 nan 0.000 0.501 61 V N 2.785 122.773 119.914 0.123 0.000 2.439 61 V HA 0.353 4.473 4.120 0.000 0.000 0.277 61 V C -0.999 175.105 176.094 0.015 0.000 1.008 61 V CA -1.285 61.001 62.300 -0.022 0.000 0.846 61 V CB 1.050 32.742 31.823 -0.218 0.000 1.031 61 V HN 0.652 nan 8.190 nan 0.000 0.441 62 N N 3.500 122.242 118.700 0.069 0.000 2.443 62 N HA 0.598 5.338 4.740 0.000 0.000 0.295 62 N C -0.889 174.717 175.510 0.159 0.000 1.076 62 N CA -0.308 52.826 53.050 0.140 0.000 0.919 62 N CB 2.327 40.912 38.487 0.164 0.000 1.176 62 N HN 0.631 nan 8.380 nan 0.000 0.487 63 F N 0.914 120.888 119.950 0.039 0.000 2.522 63 F HA 0.673 5.200 4.527 0.000 0.000 0.324 63 F C -0.395 175.432 175.800 0.046 0.000 1.077 63 F CA -0.511 57.497 58.000 0.013 0.000 0.944 63 F CB 1.225 40.198 39.000 -0.045 0.000 1.175 63 F HN 0.494 nan 8.300 nan 0.000 0.468 64 S N 3.529 118.594 115.700 -1.058 0.000 2.533 64 S HA 0.351 4.821 4.470 0.000 0.000 0.271 64 S C -1.826 172.230 174.600 -0.905 0.000 1.143 64 S CA -0.732 57.001 58.200 -0.778 0.000 0.891 64 S CB 1.282 64.418 63.200 -0.106 0.000 1.105 64 S HN 1.022 nan 8.310 nan 0.000 0.468 65 H N 1.218 119.897 119.070 -0.652 0.000 2.970 65 H HA 0.636 5.192 4.556 0.000 0.000 0.315 65 H C -1.013 174.154 175.328 -0.268 0.000 0.992 65 H CA -0.883 54.965 56.048 -0.333 0.000 1.363 65 H CB 1.274 30.982 29.762 -0.089 0.000 1.532 65 H HN 0.812 nan 8.280 nan 0.000 0.514 66 V N 2.881 122.683 119.914 -0.186 0.000 2.960 66 V HA 0.703 4.823 4.120 0.000 0.000 0.315 66 V C -1.453 174.403 176.094 -0.396 0.000 1.087 66 V CA -0.749 61.320 62.300 -0.384 0.000 0.982 66 V CB 1.550 33.324 31.823 -0.083 0.000 1.039 66 V HN 0.667 nan 8.190 nan 0.000 0.437 67 Y N 0.481 120.528 120.300 -0.421 0.000 2.638 67 Y HA 1.051 5.601 4.550 0.000 0.000 0.335 67 Y C 0.132 175.611 175.900 -0.701 0.000 1.155 67 Y CA -0.322 57.326 58.100 -0.753 0.000 1.046 67 Y CB 1.315 39.447 38.460 -0.545 0.000 1.303 67 Y HN 1.252 nan 8.280 nan 0.000 0.460 68 G N 0.777 109.126 108.800 -0.752 0.000 2.586 68 G HA2 0.503 4.463 3.960 0.000 0.000 0.105 68 G HA3 0.503 4.463 3.960 0.000 0.000 0.105 68 G C -1.908 173.011 174.900 0.031 0.000 1.129 68 G CA -1.156 43.838 45.100 -0.176 0.000 1.127 68 G HN 0.531 nan 8.290 nan 0.000 0.532 69 K N -0.129 120.497 120.400 0.376 0.000 2.501 69 K HA 0.576 4.896 4.320 0.000 0.000 0.252 69 K C -0.032 176.788 176.600 0.366 0.000 0.934 69 K CA 0.068 56.571 56.287 0.360 0.000 0.797 69 K CB 2.358 34.967 32.500 0.182 0.000 1.270 69 K HN 1.944 nan 8.250 nan 0.000 0.431 86 N N 2.149 120.906 118.700 0.095 0.000 2.485 86 N HA 0.467 5.208 4.740 0.000 0.000 0.243 86 N C -0.705 174.823 175.510 0.031 0.000 0.987 86 N CA -0.270 52.821 53.050 0.068 0.000 0.940 86 N CB 0.139 38.619 38.487 -0.011 0.000 1.122 86 N HN 0.785 nan 8.380 nan 0.000 0.509 87 Y N 0.379 120.662 120.300 -0.028 0.000 2.326 87 Y HA 0.509 5.059 4.550 0.000 0.000 0.324 87 Y C -0.138 175.633 175.900 -0.214 0.000 1.291 87 Y CA -1.072 56.912 58.100 -0.194 0.000 1.348 87 Y CB 0.940 39.284 38.460 -0.193 0.000 1.294 87 Y HN 0.644 nan 8.280 nan 0.000 0.525 88 Q N 1.638 121.175 119.800 -0.438 0.000 2.377 88 Q HA 0.858 5.198 4.340 0.000 0.000 0.279 88 Q C -2.133 173.674 176.000 -0.323 0.000 1.049 88 Q CA -1.314 54.291 55.803 -0.329 0.000 0.825 88 Q CB 2.344 31.034 28.738 -0.081 0.000 1.401 88 Q HN 1.054 nan 8.270 nan 0.000 0.404 89 A N 3.431 126.206 122.820 -0.075 0.000 2.381 89 A HA 0.764 5.084 4.320 0.000 0.000 0.299 89 A C -0.723 176.869 177.584 0.014 0.000 1.049 89 A CA -0.880 51.129 52.037 -0.047 0.000 0.715 89 A CB 1.342 20.430 19.000 0.147 0.000 1.222 89 A HN 0.828 nan 8.150 nan 0.000 0.428 90 M N 1.863 121.417 119.600 -0.076 0.000 2.457 90 M HA 0.906 5.386 4.480 0.000 0.000 0.300 90 M C -0.218 176.009 176.300 -0.122 0.000 1.141 90 M CA -0.453 54.756 55.300 -0.152 0.000 0.901 90 M CB 2.347 34.816 32.600 -0.219 0.000 1.687 90 M HN 1.104 nan 8.290 nan 0.000 0.449 91 G N 1.084 109.771 108.800 -0.188 0.000 2.576 91 G HA2 0.614 4.574 3.960 0.000 0.000 0.290 91 G HA3 0.614 4.574 3.960 0.000 0.000 0.290 91 G C -2.244 172.624 174.900 -0.052 0.000 1.442 91 G CA -0.698 44.365 45.100 -0.061 0.000 0.792 91 G HN 0.673 nan 8.290 nan 0.000 0.491 92 V N 0.153 120.086 119.914 0.032 0.000 2.680 92 V HA 0.836 4.956 4.120 0.000 0.000 0.309 92 V C -0.095 175.984 176.094 -0.025 0.000 1.052 92 V CA -0.616 61.707 62.300 0.037 0.000 0.908 92 V CB 1.792 33.644 31.823 0.048 0.000 1.001 92 V HN 0.946 nan 8.190 nan 0.000 0.431 93 S N 4.288 119.973 115.700 -0.026 0.000 2.540 93 S HA 0.925 5.395 4.470 0.000 0.000 0.275 93 S C -1.465 173.098 174.600 -0.060 0.000 1.123 93 S CA -0.536 57.637 58.200 -0.045 0.000 0.907 93 S CB 1.479 64.705 63.200 0.045 0.000 1.081 93 S HN 0.906 nan 8.310 nan 0.000 0.476 94 L N 1.509 122.654 121.223 -0.130 0.000 2.506 94 L HA 0.955 5.295 4.340 0.000 0.000 0.257 94 L C -1.748 175.092 176.870 -0.051 0.000 0.964 94 L CA -0.834 53.943 54.840 -0.105 0.000 0.836 94 L CB 1.657 43.582 42.059 -0.222 0.000 1.384 94 L HN 0.349 nan 8.230 nan 0.000 0.410 95 V N 3.386 123.305 119.914 0.008 0.000 2.668 95 V HA 0.611 4.731 4.120 0.000 0.000 0.304 95 V C -0.767 175.241 176.094 -0.143 0.000 1.071 95 V CA -0.301 61.971 62.300 -0.048 0.000 0.894 95 V CB 1.924 33.759 31.823 0.021 0.000 1.008 95 V HN 0.651 nan 8.190 nan 0.000 0.425 96 I N 4.183 124.623 120.570 -0.217 0.000 2.389 96 I HA 0.481 4.651 4.170 0.000 0.000 0.288 96 I C -0.577 175.400 176.117 -0.233 0.000 0.999 96 I CA -0.446 60.795 61.300 -0.098 0.000 1.129 96 I CB 1.604 39.684 38.000 0.134 0.000 1.288 96 I HN 0.601 nan 8.210 nan 0.000 0.444 97 H N 6.141 125.232 119.070 0.035 0.000 2.725 97 H HA 0.381 4.937 4.556 0.000 0.000 0.283 97 H C -2.411 172.923 175.328 0.011 0.000 1.110 97 H CA -1.949 54.093 56.048 -0.011 0.000 1.289 97 H CB 1.290 31.006 29.762 -0.076 0.000 1.400 97 H HN 0.214 nan 8.280 nan 0.000 0.493 98 P HA 0.037 nan 4.420 nan 0.000 0.272 98 P C 1.225 178.519 177.300 -0.009 0.000 1.240 98 P CA -0.308 62.841 63.100 0.081 0.000 0.791 98 P CB 1.840 33.600 31.700 0.100 0.000 0.978 99 K N 1.010 121.388 120.400 -0.038 0.000 2.076 99 K HA -0.046 4.274 4.320 0.000 0.000 0.204 99 K C 0.680 177.127 176.600 -0.254 0.000 1.051 99 K CA 0.642 56.870 56.287 -0.098 0.000 0.949 99 K CB -0.105 32.381 32.500 -0.024 0.000 0.726 99 K HN 0.340 nan 8.250 nan 0.000 0.443 100 N N 1.420 119.977 118.700 -0.238 0.000 2.420 100 N HA 0.046 4.787 4.740 0.000 0.000 0.262 100 N C -2.207 173.116 175.510 -0.312 0.000 1.144 100 N CA -1.734 51.039 53.050 -0.462 0.000 0.952 100 N CB 1.519 39.942 38.487 -0.106 0.000 1.081 100 N HN -0.056 nan 8.380 nan 0.000 0.480 101 P HA -0.123 nan 4.420 nan 0.000 0.220 101 P C 0.559 177.876 177.300 0.030 0.000 1.144 101 P CA 1.279 64.261 63.100 -0.197 0.000 0.800 101 P CB 0.085 31.684 31.700 -0.168 0.000 0.772 102 H N -1.848 117.273 119.070 0.086 0.000 2.555 102 H HA 0.113 4.669 4.556 0.000 0.000 0.269 102 H C 0.324 175.711 175.328 0.100 0.000 0.988 102 H CA 0.378 56.503 56.048 0.128 0.000 1.178 102 H CB 0.041 29.830 29.762 0.046 0.000 1.373 102 H HN 0.027 nan 8.280 nan 0.000 0.588 103 V N 3.387 123.399 119.914 0.164 0.000 2.394 103 V HA 0.195 4.315 4.120 0.000 0.000 0.282 103 V C -2.051 174.152 176.094 0.181 0.000 1.031 103 V CA -1.895 60.477 62.300 0.121 0.000 0.881 103 V CB 1.718 33.580 31.823 0.066 0.000 0.982 103 V HN 0.000 nan 8.190 nan 0.000 0.451 104 P HA 0.184 nan 4.420 nan 0.000 0.272 104 P C 0.182 177.581 177.300 0.165 0.000 1.223 104 P CA -0.023 63.122 63.100 0.074 0.000 0.784 104 P CB 0.383 32.069 31.700 -0.025 0.000 0.923 105 T N 1.388 115.958 114.554 0.028 0.000 2.900 105 T HA 0.309 4.659 4.350 0.000 0.000 0.307 105 T C 0.267 174.866 174.700 -0.168 0.000 1.065 105 T CA 0.565 62.641 62.100 -0.041 0.000 1.105 105 T CB 0.030 68.816 68.868 -0.136 0.000 0.979 105 T HN 0.309 nan 8.240 nan 0.000 0.544 106 S N 0.456 115.996 115.700 -0.267 0.000 2.579 106 S HA 0.509 4.979 4.470 0.000 0.000 0.272 106 S C -1.869 172.641 174.600 -0.149 0.000 1.141 106 S CA -0.813 57.201 58.200 -0.311 0.000 0.843 106 S CB 1.315 63.979 63.200 -0.894 0.000 1.122 106 S HN 0.839 nan 8.310 nan 0.000 0.468 107 H N 0.943 119.919 119.070 -0.156 0.000 2.894 107 H HA 0.754 5.310 4.556 0.000 0.000 0.367 107 H C -1.489 173.744 175.328 -0.158 0.000 1.144 107 H CA -0.308 55.655 56.048 -0.142 0.000 1.180 107 H CB 1.749 31.487 29.762 -0.041 0.000 1.758 107 H HN 0.868 nan 8.280 nan 0.000 0.541 108 A N 3.873 126.088 122.820 -1.009 0.000 2.587 108 A HA 0.498 4.818 4.320 0.000 0.000 0.293 108 A C -1.415 175.738 177.584 -0.718 0.000 1.087 108 A CA -0.815 50.741 52.037 -0.801 0.000 0.692 108 A CB 2.228 20.653 19.000 -0.958 0.000 1.291 108 A HN 0.737 nan 8.150 nan 0.000 0.407 109 N N -0.335 118.126 118.700 -0.399 0.000 2.516 109 N HA 0.521 5.261 4.740 0.000 0.000 0.268 109 N C -1.953 173.459 175.510 -0.164 0.000 1.096 109 N CA 0.112 53.018 53.050 -0.241 0.000 0.954 109 N CB 2.188 40.568 38.487 -0.178 0.000 1.676 109 N HN 1.399 nan 8.380 nan 0.000 0.490 110 V N 0.578 120.453 119.914 -0.065 0.000 2.733 110 V HA 0.850 4.971 4.120 0.000 0.000 0.306 110 V C -0.657 175.481 176.094 0.074 0.000 1.084 110 V CA -0.885 61.437 62.300 0.037 0.000 0.905 110 V CB 1.565 33.501 31.823 0.188 0.000 1.010 110 V HN 0.885 nan 8.190 nan 0.000 0.424 111 R N 3.415 123.965 120.500 0.082 0.000 2.734 111 R HA 0.921 5.261 4.340 0.000 0.000 0.271 111 R C -2.282 174.014 176.300 -0.007 0.000 1.021 111 R CA -0.962 55.159 56.100 0.036 0.000 0.893 111 R CB 2.307 32.593 30.300 -0.024 0.000 1.244 111 R HN 0.817 nan 8.270 nan 0.000 0.464 112 L N 1.072 122.203 121.223 -0.154 0.000 2.401 112 L HA 0.649 4.989 4.340 0.000 0.000 0.266 112 L C -1.837 174.852 176.870 -0.302 0.000 0.991 112 L CA -0.707 53.867 54.840 -0.443 0.000 0.818 112 L CB 2.209 43.910 42.059 -0.598 0.000 1.321 112 L HN 0.720 nan 8.230 nan 0.000 0.413 113 F N 4.884 124.470 119.950 -0.606 0.000 2.507 113 F HA 0.825 5.352 4.527 0.000 0.000 0.325 113 F C -1.186 174.309 175.800 -0.507 0.000 1.116 113 F CA -0.496 57.122 58.000 -0.637 0.000 0.930 113 F CB 1.871 40.158 39.000 -1.188 0.000 1.146 113 F HN 0.258 nan 8.300 nan 0.000 0.447 114 V N 4.899 124.443 119.914 -0.618 0.000 2.569 114 V HA 0.753 4.873 4.120 0.000 0.000 0.301 114 V C -0.882 175.035 176.094 -0.294 0.000 1.044 114 V CA -0.745 61.406 62.300 -0.249 0.000 0.874 114 V CB 1.532 33.260 31.823 -0.159 0.000 1.002 114 V HN 0.957 nan 8.190 nan 0.000 0.424 115 A N 4.243 127.061 122.820 -0.004 0.000 2.319 115 A HA 0.863 5.183 4.320 0.000 0.000 0.310 115 A C -0.443 177.203 177.584 0.103 0.000 1.152 115 A CA -0.532 51.558 52.037 0.088 0.000 0.783 115 A CB 0.922 20.095 19.000 0.289 0.000 1.184 115 A HN 0.815 nan 8.150 nan 0.000 0.474 116 E N 1.069 121.300 120.200 0.051 0.000 2.264 116 E HA 0.706 5.056 4.350 0.000 0.000 0.260 116 E C -0.841 175.786 176.600 0.045 0.000 0.961 116 E CA -0.930 55.496 56.400 0.044 0.000 0.834 116 E CB 2.318 32.016 29.700 -0.004 0.000 1.230 116 E HN 0.546 nan 8.360 nan 0.000 0.412 117 K N 1.228 121.651 120.400 0.039 0.000 2.589 117 K HA 0.088 4.409 4.320 0.000 0.000 0.265 117 K C -1.585 175.030 176.600 0.025 0.000 0.935 117 K CA -0.452 55.856 56.287 0.035 0.000 0.850 117 K CB 2.087 34.618 32.500 0.051 0.000 1.372 117 K HN 0.548 nan 8.250 nan 0.000 0.420 118 E N 1.109 121.319 120.200 0.016 0.000 2.415 118 E HA 0.174 4.524 4.350 0.000 0.000 0.263 118 E C 0.322 176.933 176.600 0.019 0.000 0.995 118 E CA 1.389 57.797 56.400 0.013 0.000 0.915 118 E CB 0.259 29.963 29.700 0.007 0.000 0.951 118 E HN 0.788 nan 8.360 nan 0.000 0.449 119 G N 4.110 112.921 108.800 0.019 0.000 2.256 119 G HA2 -0.307 3.653 3.960 0.000 0.000 0.272 119 G HA3 -0.307 3.653 3.960 0.000 0.000 0.272 119 G C -0.183 174.734 174.900 0.029 0.000 1.076 119 G CA 0.871 45.984 45.100 0.022 0.000 0.882 119 G HN 0.600 nan 8.290 nan 0.000 0.497 120 K N -0.786 119.635 120.400 0.035 0.000 2.610 120 K HA 0.460 4.780 4.320 0.000 0.000 0.278 120 K C -0.960 175.673 176.600 0.055 0.000 0.964 120 K CA -0.813 55.501 56.287 0.045 0.000 0.859 120 K CB 1.125 33.655 32.500 0.051 0.000 1.434 120 K HN 0.141 nan 8.250 nan 0.000 0.410 121 E N 2.909 123.149 120.200 0.066 0.000 2.313 121 E HA 0.292 4.642 4.350 0.000 0.000 0.276 121 E C -2.197 174.471 176.600 0.113 0.000 1.031 121 E CA -2.088 54.364 56.400 0.086 0.000 0.857 121 E CB 0.902 30.654 29.700 0.085 0.000 1.040 121 E HN 0.281 nan 8.360 nan 0.000 0.408 122 P HA -0.002 nan 4.420 nan 0.000 0.269 122 P C -1.187 176.265 177.300 0.253 0.000 1.209 122 P CA -0.190 63.028 63.100 0.197 0.000 0.776 122 P CB 0.683 32.513 31.700 0.216 0.000 0.876 123 V N 4.286 124.351 119.914 0.252 0.000 2.513 123 V HA 0.634 4.754 4.120 0.000 0.000 0.299 123 V C -0.452 175.852 176.094 0.350 0.000 1.035 123 V CA -0.146 62.293 62.300 0.232 0.000 0.889 123 V CB 1.022 32.999 31.823 0.257 0.000 0.988 123 V HN 0.686 nan 8.190 nan 0.000 0.440 124 W N 4.775 126.245 121.300 0.284 0.000 3.248 124 W HA 0.708 5.368 4.660 0.000 0.000 0.311 124 W C -2.185 174.555 176.519 0.368 0.000 1.258 124 W CA -1.439 56.005 57.345 0.165 0.000 1.191 124 W CB 1.299 30.857 29.460 0.164 0.000 1.389 124 W HN 0.770 nan 8.180 nan 0.000 0.561 125 W N 0.997 122.566 121.300 0.449 0.000 3.419 125 W HA 0.726 5.386 4.660 0.000 0.000 0.298 125 W C -2.446 174.214 176.519 0.236 0.000 1.260 125 W CA -1.727 55.824 57.345 0.343 0.000 1.199 125 W CB 0.290 29.811 29.460 0.101 0.000 1.349 125 W HN 0.266 nan 8.180 nan 0.000 0.557 126 F N 1.973 122.226 119.950 0.505 0.000 2.403 126 F HA 0.878 5.405 4.527 0.000 0.000 0.326 126 F C 1.052 177.043 175.800 0.319 0.000 1.081 126 F CA -0.085 58.132 58.000 0.361 0.000 1.041 126 F CB 2.083 41.324 39.000 0.401 0.000 1.234 126 F HN 0.702 nan 8.300 nan 0.000 0.503 127 G N -0.532 108.391 108.800 0.204 0.000 2.695 127 G HA2 0.665 4.625 3.960 0.000 0.000 0.290 127 G HA3 0.665 4.625 3.960 0.000 0.000 0.290 127 G C -0.894 173.436 174.900 -0.951 0.000 1.410 127 G CA -0.302 44.510 45.100 -0.481 0.000 0.844 127 G HN 1.079 nan 8.290 nan 0.000 0.478 128 G N -1.827 105.933 108.800 -1.732 0.000 2.356 128 G HA2 0.738 4.698 3.960 0.000 0.000 0.266 128 G HA3 0.738 4.698 3.960 0.000 0.000 0.266 128 G C -0.009 174.200 174.900 -1.152 0.000 1.312 128 G CA 0.925 45.331 45.100 -1.156 0.000 0.922 128 G HN 2.668 nan 8.290 nan 0.000 0.480 129 G N -1.986 106.551 108.800 -0.439 0.000 2.361 129 G HA2 0.663 4.623 3.960 0.000 0.000 0.331 129 G HA3 0.663 4.623 3.960 0.000 0.000 0.331 129 G C -1.001 173.880 174.900 -0.033 0.000 1.324 129 G CA 0.351 45.331 45.100 -0.198 0.000 0.984 129 G HN 2.261 nan 8.290 nan 0.000 0.586 130 F N -0.716 119.300 119.950 0.111 0.000 2.645 130 F HA 0.871 5.398 4.527 0.000 0.000 0.310 130 F C -0.872 175.106 175.800 0.295 0.000 1.102 130 F CA -0.990 57.085 58.000 0.125 0.000 0.952 130 F CB 1.853 40.946 39.000 0.155 0.000 1.326 130 F HN 0.928 nan 8.300 nan 0.000 0.456 131 D N 0.646 121.388 120.400 0.570 0.000 2.655 131 D HA 0.577 5.217 4.640 0.000 0.000 0.229 131 D C -2.175 174.179 176.300 0.088 0.000 1.229 131 D CA -0.738 53.469 54.000 0.344 0.000 0.807 131 D CB 2.416 43.179 40.800 -0.061 0.000 1.514 131 D HN 0.760 nan 8.370 nan 0.000 0.444 132 L N 0.489 121.529 121.223 -0.305 0.000 2.346 132 L HA 0.674 5.014 4.340 0.000 0.000 0.276 132 L C -0.823 175.835 176.870 -0.352 0.000 1.006 132 L CA 0.038 54.543 54.840 -0.558 0.000 0.817 132 L CB 2.233 43.557 42.059 -1.224 0.000 1.272 132 L HN 0.693 nan 8.230 nan 0.000 0.421 133 T N 5.883 120.254 114.554 -0.304 0.000 3.241 133 T HA 0.405 4.755 4.350 0.000 0.000 0.387 133 T C -2.655 171.741 174.700 -0.506 0.000 1.451 133 T CA -0.930 60.979 62.100 -0.318 0.000 1.363 133 T CB 0.693 69.440 68.868 -0.202 0.000 1.074 133 T HN 0.383 nan 8.240 nan 0.000 0.598 134 P HA 0.295 nan 4.420 nan 0.000 0.276 134 P C -0.330 176.579 177.300 -0.653 0.000 1.252 134 P CA -0.436 62.392 63.100 -0.453 0.000 0.802 134 P CB 1.307 32.825 31.700 -0.303 0.000 1.035 135 Y N -1.095 119.162 120.300 -0.071 0.000 2.472 135 Y HA 0.214 4.764 4.550 0.000 0.000 0.288 135 Y C 0.807 176.593 175.900 -0.189 0.000 1.154 135 Y CA 0.765 58.810 58.100 -0.091 0.000 1.238 135 Y CB -0.323 38.091 38.460 -0.077 0.000 1.287 135 Y HN 0.184 nan 8.280 nan 0.000 0.524 136 Y N 0.985 121.387 120.300 0.171 0.000 2.842 136 Y HA 0.644 5.194 4.550 0.000 0.000 0.334 136 Y C 0.277 176.132 175.900 -0.074 0.000 1.019 136 Y CA -1.578 56.557 58.100 0.058 0.000 1.258 136 Y CB 0.189 38.673 38.460 0.040 0.000 1.106 136 Y HN 0.004 nan 8.280 nan 0.000 0.545 137 A N 1.831 124.494 122.820 -0.262 0.000 2.406 137 A HA 0.592 4.912 4.320 0.000 0.000 0.243 137 A C -0.397 176.889 177.584 -0.498 0.000 1.082 137 A CA -0.253 51.416 52.037 -0.613 0.000 0.786 137 A CB 0.394 18.567 19.000 -1.379 0.000 1.029 137 A HN 0.420 nan 8.150 nan 0.000 0.495 138 V N 1.734 121.494 119.914 -0.257 0.000 2.531 138 V HA 0.204 4.324 4.120 0.000 0.000 0.301 138 V C 1.089 177.326 176.094 0.239 0.000 1.034 138 V CA -0.200 62.141 62.300 0.069 0.000 0.865 138 V CB 1.281 33.163 31.823 0.098 0.000 0.995 138 V HN 1.187 nan 8.190 nan 0.000 0.424 139 E N 3.014 123.554 120.200 0.567 0.000 2.070 139 E HA -0.269 4.081 4.350 0.000 0.000 0.197 139 E C 1.862 178.795 176.600 0.555 0.000 1.004 139 E CA 2.255 59.084 56.400 0.713 0.000 0.805 139 E CB 0.130 30.273 29.700 0.738 0.000 0.744 139 E HN 0.850 nan 8.360 nan 0.000 0.451 140 E N -0.117 120.324 120.200 0.402 0.000 2.070 140 E HA -0.268 4.082 4.350 0.000 0.000 0.197 140 E C 1.475 178.266 176.600 0.319 0.000 1.004 140 E CA 1.810 58.406 56.400 0.327 0.000 0.805 140 E CB -0.031 29.783 29.700 0.190 0.000 0.744 140 E HN 0.325 nan 8.360 nan 0.000 0.451 141 D N -0.291 120.240 120.400 0.220 0.000 2.144 141 D HA -0.115 4.525 4.640 0.000 0.000 0.200 141 D C 2.051 178.470 176.300 0.198 0.000 0.978 141 D CA 0.873 54.993 54.000 0.200 0.000 0.833 141 D CB -0.524 40.329 40.800 0.088 0.000 0.961 141 D HN 0.290 nan 8.370 nan 0.000 0.470 142 C N 0.239 119.537 119.300 -0.003 0.000 2.432 142 C HA -0.142 4.318 4.460 0.000 0.000 0.277 142 C C 2.507 177.454 174.990 -0.073 0.000 1.249 142 C CA 0.133 58.938 59.018 -0.355 0.000 1.725 142 C CB -1.233 25.751 27.740 -1.259 0.000 2.028 142 C HN 0.328 nan 8.230 nan 0.000 0.477 143 Y N -0.520 119.902 120.300 0.202 0.000 2.181 143 Y HA -0.226 4.324 4.550 0.000 0.000 0.288 143 Y C 2.506 178.629 175.900 0.372 0.000 1.146 143 Y CA 2.269 60.602 58.100 0.388 0.000 1.164 143 Y CB -0.883 37.800 38.460 0.370 0.000 0.982 143 Y HN 0.435 nan 8.280 nan 0.000 0.515 144 Y N -0.789 119.741 120.300 0.384 0.000 2.163 144 Y HA -0.300 4.250 4.550 0.000 0.000 0.288 144 Y C 2.304 178.403 175.900 0.331 0.000 1.136 144 Y CA 1.290 59.575 58.100 0.310 0.000 1.147 144 Y CB -1.005 37.582 38.460 0.211 0.000 0.987 144 Y HN 0.123 nan 8.280 nan 0.000 0.509 145 F N 0.378 120.386 119.950 0.096 0.000 2.091 145 F HA -0.303 4.224 4.527 0.000 0.000 0.299 145 F C 2.651 178.461 175.800 0.016 0.000 1.103 145 F CA 2.421 60.417 58.000 -0.007 0.000 1.228 145 F CB -0.618 38.404 39.000 0.036 0.000 0.984 145 F HN 0.195 nan 8.300 nan 0.000 0.477 146 H N -2.408 116.841 119.070 0.299 0.000 2.428 146 H HA -0.129 4.427 4.556 0.000 0.000 0.296 146 H C 2.073 177.458 175.328 0.094 0.000 1.062 146 H CA 1.565 57.785 56.048 0.288 0.000 1.350 146 H CB -0.513 29.504 29.762 0.426 0.000 1.403 146 H HN 0.423 nan 8.280 nan 0.000 0.533 147 H N 0.857 119.997 119.070 0.117 0.000 2.321 147 H HA -0.096 4.460 4.556 0.000 0.000 0.300 147 H C 2.253 177.511 175.328 -0.117 0.000 1.087 147 H CA 1.745 57.790 56.048 -0.006 0.000 1.319 147 H CB -0.223 29.568 29.762 0.047 0.000 1.379 147 H HN -0.034 nan 8.280 nan 0.000 0.501 148 V N 0.801 120.534 119.914 -0.302 0.000 2.287 148 V HA -0.298 3.822 4.120 0.000 0.000 0.248 148 V C 2.753 178.747 176.094 -0.168 0.000 1.053 148 V CA 1.832 63.927 62.300 -0.341 0.000 1.027 148 V CB -1.327 30.224 31.823 -0.452 0.000 0.646 148 V HN 0.725 nan 8.190 nan 0.000 0.447 149 A N -1.006 121.778 122.820 -0.061 0.000 1.902 149 A HA -0.322 3.998 4.320 0.000 0.000 0.217 149 A C 2.252 179.878 177.584 0.070 0.000 1.181 149 A CA 2.217 54.315 52.037 0.102 0.000 0.623 149 A CB -0.568 18.536 19.000 0.174 0.000 0.818 149 A HN 0.612 nan 8.150 nan 0.000 0.443 150 Q N -0.925 118.741 119.800 -0.223 0.000 2.084 150 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 150 Q C 1.856 177.767 176.000 -0.149 0.000 0.978 150 Q CA 1.552 57.106 55.803 -0.414 0.000 0.844 150 Q CB -0.089 28.241 28.738 -0.681 0.000 0.898 150 Q HN 0.597 nan 8.270 nan 0.000 0.426 151 E N 0.519 120.585 120.200 -0.223 0.000 2.106 151 E HA -0.169 4.181 4.350 0.000 0.000 0.192 151 E C 2.141 178.728 176.600 -0.023 0.000 0.984 151 E CA 1.062 57.364 56.400 -0.164 0.000 0.806 151 E CB -0.269 29.249 29.700 -0.305 0.000 0.750 151 E HN 0.478 nan 8.360 nan 0.000 0.458 152 L N -1.292 119.943 121.223 0.019 0.000 2.201 152 L HA -0.008 4.332 4.340 0.000 0.000 0.212 152 L C 2.209 179.255 176.870 0.293 0.000 1.105 152 L CA 1.362 56.273 54.840 0.120 0.000 0.775 152 L CB -0.935 41.173 42.059 0.082 0.000 0.913 152 L HN -0.070 nan 8.230 nan 0.000 0.440 153 C N -0.507 118.968 119.300 0.292 0.000 2.464 153 C HA 0.075 4.535 4.460 0.000 0.000 0.278 153 C C 2.891 178.104 174.990 0.371 0.000 1.375 153 C CA 0.501 59.783 59.018 0.440 0.000 1.761 153 C CB -0.976 27.002 27.740 0.397 0.000 1.944 153 C HN 0.648 nan 8.230 nan 0.000 0.509 154 R N 1.550 122.170 120.500 0.200 0.000 2.112 154 R HA -0.171 4.169 4.340 0.000 0.000 0.242 154 R C -0.650 175.670 176.300 0.033 0.000 1.137 154 R CA 2.275 58.432 56.100 0.095 0.000 0.944 154 R CB -1.201 29.118 30.300 0.032 0.000 0.857 154 R HN 0.415 nan 8.270 nan 0.000 0.435 155 P HA -0.102 nan 4.420 nan 0.000 0.233 155 P C 0.566 177.626 177.300 -0.400 0.000 1.167 155 P CA 1.133 64.091 63.100 -0.236 0.000 0.770 155 P CB -0.046 31.444 31.700 -0.350 0.000 0.837 156 F N 0.384 120.213 119.950 -0.201 0.000 2.512 156 F HA 0.322 4.849 4.527 0.000 0.000 0.296 156 F C 1.602 177.182 175.800 -0.367 0.000 1.110 156 F CA 1.125 58.858 58.000 -0.444 0.000 1.446 156 F CB -0.182 38.494 39.000 -0.541 0.000 1.092 156 F HN -0.002 nan 8.300 nan 0.000 0.554 157 G N -1.423 107.370 108.800 -0.011 0.000 2.368 157 G HA2 0.375 4.335 3.960 0.000 0.000 0.303 157 G HA3 0.375 4.335 3.960 0.000 0.000 0.303 157 G C 0.114 175.038 174.900 0.040 0.000 1.590 157 G CA -0.486 44.619 45.100 0.008 0.000 0.938 157 G HN 0.081 nan 8.290 nan 0.000 0.675 158 A N 0.072 122.910 122.820 0.030 0.000 2.070 158 A HA 0.103 4.423 4.320 0.000 0.000 0.220 158 A C 1.758 179.376 177.584 0.057 0.000 1.159 158 A CA 2.520 54.582 52.037 0.041 0.000 0.656 158 A CB -0.210 18.808 19.000 0.029 0.000 0.800 158 A HN 1.027 nan 8.150 nan 0.000 0.453 159 D N -1.494 118.927 120.400 0.036 0.000 2.433 159 D HA 0.103 4.743 4.640 0.000 0.000 0.211 159 D C 1.264 177.536 176.300 -0.046 0.000 1.114 159 D CA 0.464 54.472 54.000 0.014 0.000 0.837 159 D CB -0.603 40.191 40.800 -0.011 0.000 0.984 159 D HN 0.154 nan 8.370 nan 0.000 0.505 160 V N 0.561 120.449 119.914 -0.045 0.000 2.295 160 V HA -0.261 3.859 4.120 0.000 0.000 0.246 160 V C 2.284 178.298 176.094 -0.133 0.000 1.049 160 V CA 1.637 63.804 62.300 -0.223 0.000 1.024 160 V CB -0.962 30.806 31.823 -0.090 0.000 0.648 160 V HN 0.219 nan 8.190 nan 0.000 0.447 161 Y N 1.416 121.728 120.300 0.019 0.000 2.128 161 Y HA -0.226 4.324 4.550 0.000 0.000 0.284 161 Y C 2.612 178.594 175.900 0.136 0.000 1.154 161 Y CA 2.060 60.233 58.100 0.122 0.000 1.149 161 Y CB -0.217 38.327 38.460 0.140 0.000 0.976 161 Y HN 0.245 nan 8.280 nan 0.000 0.505 162 E N 0.399 120.558 120.200 -0.067 0.000 2.106 162 E HA -0.172 4.178 4.350 0.000 0.000 0.192 162 E C 2.318 178.868 176.600 -0.084 0.000 0.984 162 E CA 1.150 57.474 56.400 -0.128 0.000 0.806 162 E CB -0.301 29.421 29.700 0.036 0.000 0.750 162 E HN 0.575 nan 8.360 nan 0.000 0.458 163 R N -0.097 120.351 120.500 -0.087 0.000 2.080 163 R HA -0.102 4.238 4.340 0.000 0.000 0.236 163 R C 2.267 178.729 176.300 0.269 0.000 1.137 163 R CA 1.308 57.396 56.100 -0.021 0.000 0.943 163 R CB -0.319 29.852 30.300 -0.215 0.000 0.846 163 R HN 0.160 nan 8.270 nan 0.000 0.431 164 F N 1.351 121.405 119.950 0.174 0.000 2.512 164 F HA -0.017 4.511 4.527 0.000 0.000 0.296 164 F C 2.215 178.137 175.800 0.203 0.000 1.110 164 F CA 0.666 58.837 58.000 0.284 0.000 1.446 164 F CB -0.564 38.595 39.000 0.264 0.000 1.092 164 F HN 0.005 nan 8.300 nan 0.000 0.554 165 K N 1.240 121.727 120.400 0.144 0.000 2.062 165 K HA 0.018 4.338 4.320 0.000 0.000 0.205 165 K C 2.030 178.743 176.600 0.189 0.000 1.051 165 K CA 1.563 57.890 56.287 0.066 0.000 0.941 165 K CB -0.783 31.495 32.500 -0.369 0.000 0.719 165 K HN -0.015 nan 8.250 nan 0.000 0.440 166 A N 0.559 123.471 122.820 0.153 0.000 1.902 166 A HA -0.132 4.188 4.320 0.000 0.000 0.217 166 A C 2.102 179.855 177.584 0.282 0.000 1.181 166 A CA 1.364 53.500 52.037 0.166 0.000 0.623 166 A CB -1.245 17.810 19.000 0.092 0.000 0.818 166 A HN 0.658 nan 8.150 nan 0.000 0.443 167 W N 0.172 121.580 121.300 0.180 0.000 2.358 167 W HA -0.201 4.459 4.660 0.000 0.000 0.303 167 W C 2.530 179.145 176.519 0.161 0.000 1.208 167 W CA 0.700 58.169 57.345 0.207 0.000 1.274 167 W CB -1.109 28.559 29.460 0.346 0.000 1.138 167 W HN 0.441 nan 8.180 nan 0.000 0.515 168 C N 1.034 120.616 119.300 0.470 0.000 2.429 168 C HA -0.205 4.255 4.460 0.000 0.000 0.277 168 C C 2.430 177.618 174.990 0.329 0.000 1.262 168 C CA 1.924 61.164 59.018 0.370 0.000 1.733 168 C CB -1.324 26.682 27.740 0.444 0.000 2.010 168 C HN 0.214 nan 8.230 nan 0.000 0.483 169 D N 0.135 120.709 120.400 0.290 0.000 2.117 169 D HA -0.163 4.477 4.640 0.000 0.000 0.197 169 D C 2.141 178.540 176.300 0.166 0.000 0.987 169 D CA 1.780 55.917 54.000 0.228 0.000 0.829 169 D CB -0.608 40.292 40.800 0.168 0.000 0.961 169 D HN 0.832 nan 8.370 nan 0.000 0.460 170 E N -0.499 119.788 120.200 0.145 0.000 2.072 170 E HA -0.221 4.129 4.350 0.000 0.000 0.191 170 E C 2.163 178.824 176.600 0.101 0.000 0.985 170 E CA 0.627 57.078 56.400 0.084 0.000 0.801 170 E CB -0.343 29.404 29.700 0.078 0.000 0.750 170 E HN 0.307 nan 8.360 nan 0.000 0.452 171 Y N 0.293 120.532 120.300 -0.101 0.000 2.184 171 Y HA -0.034 4.517 4.550 0.000 0.000 0.290 171 Y C 0.584 176.326 175.900 -0.263 0.000 1.129 171 Y CA 1.105 58.978 58.100 -0.379 0.000 1.144 171 Y CB 0.006 37.730 38.460 -1.227 0.000 0.995 171 Y HN -0.033 nan 8.280 nan 0.000 0.513 172 F N 1.174 121.073 119.950 -0.086 0.000 2.669 172 F HA 0.196 4.723 4.527 0.000 0.000 0.353 172 F C -0.700 175.033 175.800 -0.111 0.000 1.192 172 F CA -0.376 57.413 58.000 -0.353 0.000 1.317 172 F CB -0.718 38.062 39.000 -0.367 0.000 1.652 172 F HN -0.122 nan 8.300 nan 0.000 0.608 173 F N 1.108 121.083 119.950 0.042 0.000 2.565 173 F HA 0.658 5.185 4.527 0.000 0.000 0.313 173 F C -0.742 175.132 175.800 0.125 0.000 1.091 173 F CA -1.630 56.405 58.000 0.058 0.000 0.915 173 F CB 1.332 40.350 39.000 0.031 0.000 1.208 173 F HN -0.065 nan 8.300 nan 0.000 0.453 174 I N 8.140 128.298 120.570 -0.687 0.000 2.442 174 I HA 0.265 4.436 4.170 0.000 0.000 0.279 174 I C -1.971 173.713 176.117 -0.722 0.000 1.081 174 I CA -1.711 59.290 61.300 -0.498 0.000 1.197 174 I CB 1.125 38.876 38.000 -0.416 0.000 1.394 174 I HN 0.459 nan 8.210 nan 0.000 0.488 175 P HA -0.222 nan 4.420 nan 0.000 0.216 175 P C 1.407 178.660 177.300 -0.079 0.000 1.153 175 P CA 1.572 64.639 63.100 -0.054 0.000 0.858 175 P CB -0.155 31.632 31.700 0.145 0.000 0.789 176 H N -1.800 117.237 119.070 -0.056 0.000 2.546 176 H HA 0.167 4.723 4.556 0.000 0.000 0.277 176 H C 1.118 176.431 175.328 -0.026 0.000 1.004 176 H CA 0.566 56.599 56.048 -0.025 0.000 1.231 176 H CB -0.110 29.642 29.762 -0.017 0.000 1.382 176 H HN 0.036 nan 8.280 nan 0.000 0.580 177 R N 0.479 120.765 120.500 -0.356 0.000 2.437 177 R HA -0.010 4.330 4.340 0.000 0.000 0.257 177 R C 0.206 176.401 176.300 -0.175 0.000 0.927 177 R CA 0.099 56.075 56.100 -0.206 0.000 1.078 177 R CB -0.511 29.638 30.300 -0.251 0.000 1.161 177 R HN 0.279 nan 8.270 nan 0.000 0.529 178 N N 2.282 120.845 118.700 -0.228 0.000 2.707 178 N HA -0.224 4.516 4.740 0.000 0.000 0.253 178 N C -1.307 174.102 175.510 -0.169 0.000 0.998 178 N CA 0.865 53.840 53.050 -0.125 0.000 0.751 178 N CB -0.671 37.854 38.487 0.063 0.000 0.920 178 N HN 0.389 nan 8.380 nan 0.000 0.539 179 E N -0.759 119.137 120.200 -0.508 0.000 2.314 179 E HA 0.639 4.989 4.350 0.000 0.000 0.272 179 E C -0.425 175.954 176.600 -0.368 0.000 0.884 179 E CA -0.612 55.636 56.400 -0.253 0.000 0.753 179 E CB 1.452 31.070 29.700 -0.137 0.000 1.213 179 E HN 0.371 nan 8.360 nan 0.000 0.432 180 A N 1.874 124.731 122.820 0.061 0.000 2.425 180 A HA 0.093 4.413 4.320 0.000 0.000 0.242 180 A C 1.094 178.674 177.584 -0.006 0.000 1.077 180 A CA 0.193 52.325 52.037 0.158 0.000 0.781 180 A CB 0.511 19.654 19.000 0.238 0.000 1.020 180 A HN 0.835 nan 8.150 nan 0.000 0.494 181 R N 0.824 121.291 120.500 -0.055 0.000 2.090 181 R HA 0.106 4.446 4.340 0.000 0.000 0.228 181 R C 0.954 177.190 176.300 -0.107 0.000 1.110 181 R CA 1.481 57.488 56.100 -0.155 0.000 0.973 181 R CB -0.054 30.004 30.300 -0.403 0.000 0.869 181 R HN 0.890 nan 8.270 nan 0.000 0.440 182 G N -0.490 108.265 108.800 -0.075 0.000 2.947 182 G HA2 0.293 4.253 3.960 0.000 0.000 0.293 182 G HA3 0.293 4.253 3.960 0.000 0.000 0.293 182 G C -0.219 174.699 174.900 0.031 0.000 1.243 182 G CA -0.154 44.900 45.100 -0.077 0.000 0.802 182 G HN 0.164 nan 8.290 nan 0.000 0.560 183 I N -1.254 119.320 120.570 0.007 0.000 3.883 183 I HA 0.588 4.758 4.170 0.000 0.000 0.326 183 I C 1.055 177.366 176.117 0.322 0.000 1.283 183 I CA -0.045 61.340 61.300 0.141 0.000 1.161 183 I CB 0.065 38.025 38.000 -0.067 0.000 1.012 183 I HN 1.442 nan 8.210 nan 0.000 0.421 184 G N -0.132 108.810 108.800 0.238 0.000 2.512 184 G HA2 0.376 4.336 3.960 0.000 0.000 0.210 184 G HA3 0.376 4.336 3.960 0.000 0.000 0.210 184 G C 0.008 175.106 174.900 0.331 0.000 1.295 184 G CA -0.339 44.979 45.100 0.364 0.000 0.934 184 G HN 1.372 nan 8.290 nan 0.000 0.554 185 G N -2.035 106.972 108.800 0.345 0.000 2.480 185 G HA2 0.515 4.476 3.960 0.000 0.000 0.109 185 G HA3 0.515 4.476 3.960 0.000 0.000 0.109 185 G C -1.247 173.737 174.900 0.140 0.000 1.172 185 G CA -0.000 45.228 45.100 0.213 0.000 1.091 185 G HN 1.490 nan 8.290 nan 0.000 0.464 186 L N 0.116 121.317 121.223 -0.037 0.000 2.381 186 L HA 0.858 5.199 4.340 0.000 0.000 0.268 186 L C -1.353 175.627 176.870 0.182 0.000 0.997 186 L CA -0.794 54.070 54.840 0.040 0.000 0.818 186 L CB 2.344 44.282 42.059 -0.201 0.000 1.310 186 L HN 0.574 nan 8.230 nan 0.000 0.416 187 F N 3.674 123.642 119.950 0.031 0.000 2.615 187 F HA 0.672 5.199 4.527 0.000 0.000 0.312 187 F C -1.350 174.097 175.800 -0.588 0.000 1.119 187 F CA -0.743 57.101 58.000 -0.260 0.000 0.979 187 F CB 1.673 40.530 39.000 -0.238 0.000 1.266 187 F HN 0.320 nan 8.300 nan 0.000 0.444 188 F N 2.708 121.753 119.950 -1.509 0.000 2.693 188 F HA 0.783 5.310 4.527 0.000 0.000 0.309 188 F C -1.999 172.922 175.800 -1.466 0.000 1.129 188 F CA -0.712 56.241 58.000 -1.744 0.000 0.948 188 F CB 1.716 39.674 39.000 -1.736 0.000 1.315 188 F HN 0.393 nan 8.300 nan 0.000 0.447 189 D N -0.129 119.661 120.400 -1.017 0.000 2.615 189 D HA 0.247 4.888 4.640 0.000 0.000 0.267 189 D C -1.165 175.121 176.300 -0.024 0.000 1.236 189 D CA 0.066 53.790 54.000 -0.461 0.000 0.839 189 D CB 1.992 42.514 40.800 -0.465 0.000 1.380 189 D HN 0.745 nan 8.370 nan 0.000 0.433 190 D N 0.370 120.732 120.400 -0.064 0.000 2.751 190 D HA -0.223 4.417 4.640 0.000 0.000 0.233 190 D C 0.137 176.490 176.300 0.089 0.000 1.149 190 D CA 0.301 54.199 54.000 -0.171 0.000 0.682 190 D CB -1.244 39.388 40.800 -0.280 0.000 1.068 190 D HN 0.133 nan 8.370 nan 0.000 0.429 191 L N 1.771 123.162 121.223 0.280 0.000 2.363 191 L HA 0.232 4.572 4.340 0.000 0.000 0.286 191 L C 0.726 177.776 176.870 0.301 0.000 1.106 191 L CA 0.136 55.110 54.840 0.223 0.000 0.859 191 L CB 0.194 42.430 42.059 0.295 0.000 1.223 191 L HN 0.126 nan 8.230 nan 0.000 0.446 192 N N 1.661 120.388 118.700 0.044 0.000 2.286 192 N HA -0.036 4.704 4.740 0.000 0.000 0.245 192 N C 0.555 175.980 175.510 -0.141 0.000 1.363 192 N CA 0.257 53.253 53.050 -0.091 0.000 0.822 192 N CB -0.368 37.773 38.487 -0.576 0.000 1.345 192 N HN 0.677 nan 8.380 nan 0.000 0.494 193 E N -0.717 119.348 120.200 -0.224 0.000 2.274 193 E HA -0.044 4.306 4.350 0.000 0.000 0.194 193 E C -0.433 176.117 176.600 -0.083 0.000 0.996 193 E CA 0.252 56.507 56.400 -0.242 0.000 0.840 193 E CB -0.033 29.419 29.700 -0.413 0.000 0.772 193 E HN 0.212 nan 8.360 nan 0.000 0.491 194 W N 1.673 123.058 121.300 0.142 0.000 2.485 194 W HA 0.422 5.082 4.660 0.000 0.000 0.364 194 W C -2.308 174.393 176.519 0.303 0.000 1.171 194 W CA -3.171 54.275 57.345 0.168 0.000 1.304 194 W CB -0.760 28.776 29.460 0.126 0.000 1.335 194 W HN -0.196 nan 8.180 nan 0.000 0.643 195 P HA -0.080 nan 4.420 nan 0.000 0.267 195 P C 0.925 178.538 177.300 0.522 0.000 1.200 195 P CA 0.133 63.526 63.100 0.488 0.000 0.772 195 P CB 0.485 32.373 31.700 0.314 0.000 0.855 196 F N 3.024 123.165 119.950 0.318 0.000 2.087 196 F HA -0.306 4.221 4.527 0.000 0.000 0.299 196 F C 2.174 178.020 175.800 0.075 0.000 1.100 196 F CA 2.040 60.004 58.000 -0.059 0.000 1.226 196 F CB -0.168 38.585 39.000 -0.413 0.000 0.983 196 F HN 0.413 nan 8.300 nan 0.000 0.479 197 E N 0.756 121.165 120.200 0.349 0.000 2.153 197 E HA -0.304 4.046 4.350 0.000 0.000 0.194 197 E C 2.085 178.775 176.600 0.149 0.000 0.988 197 E CA 1.700 58.265 56.400 0.276 0.000 0.811 197 E CB -0.842 28.989 29.700 0.218 0.000 0.746 197 E HN 0.529 nan 8.360 nan 0.000 0.466 198 K N 0.636 121.129 120.400 0.154 0.000 2.062 198 K HA -0.040 4.280 4.320 0.000 0.000 0.205 198 K C 2.209 178.930 176.600 0.202 0.000 1.051 198 K CA 1.352 57.720 56.287 0.136 0.000 0.941 198 K CB -0.131 32.414 32.500 0.075 0.000 0.719 198 K HN 0.147 nan 8.250 nan 0.000 0.440 199 C N 0.542 119.932 119.300 0.151 0.000 2.425 199 C HA -0.085 4.375 4.460 0.000 0.000 0.277 199 C C 2.379 176.961 174.990 -0.681 0.000 1.280 199 C CA 0.249 59.181 59.018 -0.144 0.000 1.744 199 C CB -1.083 26.514 27.740 -0.238 0.000 1.989 199 C HN 0.552 nan 8.230 nan 0.000 0.491 200 F N 2.551 121.982 119.950 -0.864 0.000 2.146 200 F HA -0.008 4.519 4.527 0.000 0.000 0.298 200 F C 2.340 177.940 175.800 -0.333 0.000 1.096 200 F CA 1.167 58.775 58.000 -0.654 0.000 1.275 200 F CB -0.966 37.831 39.000 -0.338 0.000 1.008 200 F HN 0.165 nan 8.300 nan 0.000 0.480 201 A N -0.078 122.607 122.820 -0.225 0.000 1.940 201 A HA -0.247 4.073 4.320 0.000 0.000 0.219 201 A C 2.208 179.808 177.584 0.026 0.000 1.176 201 A CA 1.675 53.618 52.037 -0.158 0.000 0.631 201 A CB -1.673 17.348 19.000 0.034 0.000 0.814 201 A HN 0.446 nan 8.150 nan 0.000 0.446 202 F N 0.025 119.867 119.950 -0.180 0.000 2.134 202 F HA -0.183 4.344 4.527 0.000 0.000 0.299 202 F C 2.353 177.949 175.800 -0.340 0.000 1.097 202 F CA 1.929 59.558 58.000 -0.618 0.000 1.264 202 F CB -0.317 38.235 39.000 -0.746 0.000 1.001 202 F HN 0.305 nan 8.300 nan 0.000 0.479 203 M N -0.091 119.368 119.600 -0.235 0.000 2.108 203 M HA -0.302 4.178 4.480 0.000 0.000 0.261 203 M C 2.082 178.290 176.300 -0.153 0.000 1.066 203 M CA 1.986 57.242 55.300 -0.074 0.000 1.107 203 M CB -0.360 32.340 32.600 0.167 0.000 1.356 203 M HN 0.279 nan 8.290 nan 0.000 0.406 204 Q N -0.149 119.382 119.800 -0.448 0.000 2.079 204 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 204 Q C 2.157 178.086 176.000 -0.120 0.000 0.974 204 Q CA 1.661 57.156 55.803 -0.514 0.000 0.840 204 Q CB -0.291 27.923 28.738 -0.874 0.000 0.898 204 Q HN 0.722 nan 8.270 nan 0.000 0.430 205 A N 0.350 123.078 122.820 -0.154 0.000 1.933 205 A HA -0.126 4.194 4.320 0.000 0.000 0.218 205 A C 2.317 179.852 177.584 -0.082 0.000 1.175 205 A CA 1.236 53.226 52.037 -0.078 0.000 0.628 205 A CB -0.588 18.406 19.000 -0.010 0.000 0.814 205 A HN 0.204 nan 8.150 nan 0.000 0.444 206 V N -0.155 119.631 119.914 -0.214 0.000 2.307 206 V HA -0.147 3.973 4.120 0.000 0.000 0.245 206 V C 2.825 179.058 176.094 0.231 0.000 1.045 206 V CA 1.901 64.195 62.300 -0.010 0.000 1.024 206 V CB -1.437 30.302 31.823 -0.139 0.000 0.651 206 V HN 0.595 nan 8.190 nan 0.000 0.449 207 G N 0.215 109.135 108.800 0.201 0.000 2.421 207 G HA2 -0.350 3.610 3.960 0.000 0.000 0.216 207 G HA3 -0.350 3.610 3.960 0.000 0.000 0.216 207 G C 1.575 176.598 174.900 0.205 0.000 1.171 207 G CA 1.282 46.531 45.100 0.248 0.000 0.775 207 G HN 0.524 nan 8.290 nan 0.000 0.543 208 K N 0.639 121.147 120.400 0.181 0.000 2.032 208 K HA 0.032 4.353 4.320 0.000 0.000 0.209 208 K C 2.519 179.137 176.600 0.030 0.000 1.048 208 K CA 1.868 58.217 56.287 0.104 0.000 0.927 208 K CB -0.938 31.615 32.500 0.088 0.000 0.712 208 K HN 0.167 nan 8.250 nan 0.000 0.441 209 G N 0.236 109.059 108.800 0.038 0.000 2.469 209 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 209 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 209 G C 1.425 176.068 174.900 -0.428 0.000 1.150 209 G CA 0.951 46.013 45.100 -0.064 0.000 0.763 209 G HN 0.444 nan 8.290 nan 0.000 0.561 210 F N 1.500 121.082 119.950 -0.613 0.000 2.126 210 F HA -0.052 4.475 4.527 0.000 0.000 0.299 210 F C 2.427 178.029 175.800 -0.330 0.000 1.096 210 F CA 1.314 58.828 58.000 -0.811 0.000 1.255 210 F CB -0.224 38.522 39.000 -0.424 0.000 0.997 210 F HN 0.137 nan 8.300 nan 0.000 0.479 211 I N 0.346 120.719 120.570 -0.329 0.000 2.179 211 I HA -0.296 3.874 4.170 0.000 0.000 0.242 211 I C 2.022 177.992 176.117 -0.244 0.000 1.088 211 I CA 1.590 62.713 61.300 -0.295 0.000 1.357 211 I CB -0.668 37.295 38.000 -0.061 0.000 1.051 211 I HN 0.090 nan 8.210 nan 0.000 0.409 212 D N 1.065 121.358 120.400 -0.178 0.000 2.144 212 D HA -0.138 4.502 4.640 0.000 0.000 0.199 212 D C 2.206 178.470 176.300 -0.059 0.000 0.984 212 D CA 1.580 55.530 54.000 -0.083 0.000 0.834 212 D CB -0.138 40.620 40.800 -0.071 0.000 0.955 212 D HN 0.369 nan 8.370 nan 0.000 0.465 213 A N -0.476 122.176 122.820 -0.280 0.000 1.898 213 A HA -0.139 4.181 4.320 0.000 0.000 0.214 213 A C 2.067 179.717 177.584 0.112 0.000 1.183 213 A CA 0.898 52.774 52.037 -0.269 0.000 0.622 213 A CB -0.564 17.924 19.000 -0.852 0.000 0.824 213 A HN 0.279 nan 8.150 nan 0.000 0.444 214 Y N -0.099 120.032 120.300 -0.282 0.000 2.343 214 Y HA 0.112 4.662 4.550 0.000 0.000 0.294 214 Y C 1.938 177.752 175.900 -0.144 0.000 1.122 214 Y CA 0.250 58.231 58.100 -0.198 0.000 1.173 214 Y CB 0.091 38.191 38.460 -0.599 0.000 1.077 214 Y HN 0.159 nan 8.280 nan 0.000 0.542 215 I N 1.412 121.824 120.570 -0.263 0.000 2.226 215 I HA -0.159 4.011 4.170 0.000 0.000 0.245 215 I C -0.607 175.388 176.117 -0.203 0.000 1.100 215 I CA 1.206 62.350 61.300 -0.260 0.000 1.374 215 I CB -2.514 35.401 38.000 -0.141 0.000 1.057 215 I HN 0.167 nan 8.210 nan 0.000 0.413 216 P HA -0.060 nan 4.420 nan 0.000 0.220 216 P C 2.113 179.311 177.300 -0.170 0.000 1.148 216 P CA 1.205 64.219 63.100 -0.143 0.000 0.803 216 P CB 0.056 31.649 31.700 -0.178 0.000 0.782 217 I N -1.361 119.120 120.570 -0.148 0.000 2.286 217 I HA -0.178 3.992 4.170 0.000 0.000 0.245 217 I C 2.165 178.171 176.117 -0.185 0.000 1.104 217 I CA 1.088 62.312 61.300 -0.126 0.000 1.397 217 I CB -0.676 37.305 38.000 -0.032 0.000 1.072 217 I HN -0.190 nan 8.210 nan 0.000 0.417 218 V N 1.210 120.920 119.914 -0.339 0.000 2.255 218 V HA -0.346 3.774 4.120 0.000 0.000 0.247 218 V C 2.249 178.250 176.094 -0.154 0.000 1.051 218 V CA 2.556 64.680 62.300 -0.293 0.000 1.018 218 V CB -1.030 30.551 31.823 -0.403 0.000 0.641 218 V HN 0.499 nan 8.190 nan 0.000 0.445 219 N N 0.238 118.851 118.700 -0.146 0.000 2.061 219 N HA -0.251 4.489 4.740 0.000 0.000 0.193 219 N C 1.885 177.349 175.510 -0.076 0.000 1.030 219 N CA 1.853 54.847 53.050 -0.094 0.000 0.856 219 N CB -0.233 38.200 38.487 -0.090 0.000 1.023 219 N HN 0.302 nan 8.380 nan 0.000 0.424 220 R N 0.217 120.664 120.500 -0.088 0.000 2.092 220 R HA 0.126 4.466 4.340 0.000 0.000 0.231 220 R C 1.295 177.569 176.300 -0.043 0.000 1.119 220 R CA 1.388 57.447 56.100 -0.069 0.000 0.970 220 R CB -0.011 30.240 30.300 -0.082 0.000 0.864 220 R HN 0.179 nan 8.270 nan 0.000 0.440 221 R N 0.324 120.803 120.500 -0.035 0.000 2.308 221 R HA 0.082 4.422 4.340 0.000 0.000 0.202 221 R C 1.640 177.954 176.300 0.023 0.000 0.898 221 R CA 0.778 56.879 56.100 0.002 0.000 1.046 221 R CB -0.056 30.264 30.300 0.033 0.000 1.026 221 R HN 0.439 nan 8.270 nan 0.000 0.512 222 K N 0.437 120.840 120.400 0.005 0.000 2.209 222 K HA -0.086 4.234 4.320 0.000 0.000 0.204 222 K C 0.735 177.369 176.600 0.058 0.000 1.048 222 K CA 1.734 58.038 56.287 0.028 0.000 0.940 222 K CB -0.201 32.301 32.500 0.003 0.000 0.729 222 K HN 0.125 nan 8.250 nan 0.000 0.451 223 N N 0.553 119.273 118.700 0.033 0.000 2.270 223 N HA 0.028 4.768 4.740 0.000 0.000 0.198 223 N C -0.819 174.705 175.510 0.022 0.000 1.117 223 N CA -0.177 52.893 53.050 0.033 0.000 0.845 223 N CB 0.696 39.186 38.487 0.004 0.000 0.980 223 N HN 0.073 nan 8.380 nan 0.000 0.486 224 T N 3.427 117.992 114.554 0.018 0.000 2.867 224 T HA 0.067 4.417 4.350 0.000 0.000 0.297 224 T C -2.275 172.431 174.700 0.009 0.000 0.989 224 T CA -0.850 61.211 62.100 -0.064 0.000 1.159 224 T CB 0.642 69.394 68.868 -0.193 0.000 0.928 224 T HN 0.069 nan 8.240 nan 0.000 0.538 225 P HA 0.191 nan 4.420 nan 0.000 0.269 225 P C -1.019 176.338 177.300 0.094 0.000 1.209 225 P CA -0.145 62.936 63.100 -0.031 0.000 0.776 225 P CB 0.209 31.862 31.700 -0.079 0.000 0.876 226 Y N -1.653 118.667 120.300 0.034 0.000 2.655 226 Y HA 0.766 5.316 4.550 0.000 0.000 0.336 226 Y C -0.459 175.460 175.900 0.032 0.000 1.154 226 Y CA -1.114 57.037 58.100 0.085 0.000 1.055 226 Y CB 0.809 39.355 38.460 0.143 0.000 1.295 226 Y HN 0.504 nan 8.280 nan 0.000 0.465 227 T N -2.422 112.257 114.554 0.208 0.000 2.926 227 T HA 0.340 4.690 4.350 0.000 0.000 0.289 227 T C 0.355 175.164 174.700 0.183 0.000 1.054 227 T CA -0.665 61.495 62.100 0.100 0.000 1.015 227 T CB 1.893 70.804 68.868 0.070 0.000 1.167 227 T HN 0.736 nan 8.240 nan 0.000 0.526 228 E N -0.032 120.234 120.200 0.111 0.000 2.153 228 E HA -0.128 4.222 4.350 0.000 0.000 0.194 228 E C 2.051 178.729 176.600 0.130 0.000 0.988 228 E CA 1.104 57.573 56.400 0.115 0.000 0.811 228 E CB -0.059 29.682 29.700 0.070 0.000 0.746 228 E HN 0.550 nan 8.360 nan 0.000 0.466 229 Q N 0.197 120.077 119.800 0.133 0.000 2.167 229 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 229 Q C 2.074 178.214 176.000 0.232 0.000 0.970 229 Q CA 1.026 56.929 55.803 0.167 0.000 0.855 229 Q CB -0.100 28.722 28.738 0.140 0.000 0.911 229 Q HN 0.482 nan 8.270 nan 0.000 0.438 230 Q N -0.393 119.536 119.800 0.215 0.000 2.172 230 Q HA -0.067 4.273 4.340 0.000 0.000 0.200 230 Q C 2.205 178.356 176.000 0.253 0.000 0.964 230 Q CA 1.040 57.013 55.803 0.283 0.000 0.855 230 Q CB 0.121 28.894 28.738 0.058 0.000 0.918 230 Q HN 0.150 nan 8.270 nan 0.000 0.444 231 V N 1.244 121.239 119.914 0.134 0.000 2.407 231 V HA -0.269 3.851 4.120 0.000 0.000 0.248 231 V C 2.173 178.255 176.094 -0.020 0.000 1.055 231 V CA 2.061 64.361 62.300 0.000 0.000 1.049 231 V CB -0.519 31.312 31.823 0.014 0.000 0.662 231 V HN 0.413 nan 8.190 nan 0.000 0.455 232 E N -0.146 120.101 120.200 0.079 0.000 2.077 232 E HA -0.275 4.075 4.350 0.000 0.000 0.193 232 E C 2.107 178.814 176.600 0.178 0.000 0.989 232 E CA 1.669 58.116 56.400 0.079 0.000 0.800 232 E CB -0.244 29.571 29.700 0.191 0.000 0.746 232 E HN 0.545 nan 8.360 nan 0.000 0.452 233 F N 1.921 121.976 119.950 0.176 0.000 2.095 233 F HA -0.234 4.293 4.527 0.000 0.000 0.298 233 F C 2.466 178.265 175.800 -0.002 0.000 1.104 233 F CA 2.228 60.358 58.000 0.216 0.000 1.232 233 F CB -0.559 38.592 39.000 0.253 0.000 0.987 233 F HN 0.074 nan 8.300 nan 0.000 0.475 234 Q N 0.287 119.969 119.800 -0.197 0.000 2.152 234 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 234 Q C 2.033 177.655 176.000 -0.631 0.000 0.985 234 Q CA 2.258 57.695 55.803 -0.611 0.000 0.863 234 Q CB -0.316 28.054 28.738 -0.613 0.000 0.904 234 Q HN 0.644 nan 8.270 nan 0.000 0.422 235 E N -0.693 119.208 120.200 -0.499 0.000 2.107 235 E HA -0.128 4.222 4.350 0.000 0.000 0.191 235 E C 1.755 177.901 176.600 -0.757 0.000 0.982 235 E CA 0.836 56.885 56.400 -0.585 0.000 0.809 235 E CB -0.058 29.319 29.700 -0.538 0.000 0.756 235 E HN 0.347 nan 8.360 nan 0.000 0.459 236 F N 0.952 120.449 119.950 -0.755 0.000 2.146 236 F HA -0.113 4.414 4.527 0.000 0.000 0.298 236 F C 2.406 177.657 175.800 -0.914 0.000 1.096 236 F CA 0.903 58.245 58.000 -1.097 0.000 1.275 236 F CB -0.018 37.802 39.000 -1.967 0.000 1.008 236 F HN -0.131 nan 8.300 nan 0.000 0.480 237 R N 0.317 120.465 120.500 -0.586 0.000 2.120 237 R HA -0.068 4.272 4.340 0.000 0.000 0.234 237 R C 2.142 178.330 176.300 -0.186 0.000 1.123 237 R CA 0.932 56.832 56.100 -0.333 0.000 0.975 237 R CB -0.754 29.386 30.300 -0.266 0.000 0.866 237 R HN 0.296 nan 8.270 nan 0.000 0.446 238 R N -0.375 119.948 120.500 -0.295 0.000 2.237 238 R HA -0.030 4.310 4.340 0.000 0.000 0.219 238 R C 2.209 178.324 176.300 -0.309 0.000 1.080 238 R CA 0.927 56.880 56.100 -0.244 0.000 0.995 238 R CB -0.351 29.717 30.300 -0.388 0.000 0.875 238 R HN 0.296 nan 8.270 nan 0.000 0.462 239 G N 1.045 109.484 108.800 -0.601 0.000 2.422 239 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 239 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 239 G C 1.367 176.233 174.900 -0.055 0.000 1.146 239 G CA 0.245 44.843 45.100 -0.837 0.000 0.769 239 G HN 0.144 nan 8.290 nan 0.000 0.547 240 R N -0.556 119.935 120.500 -0.015 0.000 2.081 240 R HA -0.088 4.252 4.340 0.000 0.000 0.235 240 R C 2.188 178.592 176.300 0.173 0.000 1.131 240 R CA 1.132 57.305 56.100 0.121 0.000 0.960 240 R CB -1.090 29.249 30.300 0.066 0.000 0.856 240 R HN 0.525 nan 8.270 nan 0.000 0.436 241 Y N 1.298 121.620 120.300 0.036 0.000 2.145 241 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 241 Y C 2.430 178.429 175.900 0.164 0.000 1.145 241 Y CA 1.717 59.867 58.100 0.085 0.000 1.148 241 Y CB -0.332 38.161 38.460 0.056 0.000 0.981 241 Y HN 0.122 nan 8.280 nan 0.000 0.507 242 A N -0.108 122.892 122.820 0.300 0.000 1.933 242 A HA -0.216 4.104 4.320 0.000 0.000 0.218 242 A C 2.046 179.795 177.584 0.274 0.000 1.175 242 A CA 1.930 54.141 52.037 0.290 0.000 0.628 242 A CB -0.664 18.537 19.000 0.336 0.000 0.814 242 A HN 0.616 nan 8.150 nan 0.000 0.444 243 E N -1.459 118.936 120.200 0.326 0.000 2.051 243 E HA -0.168 4.182 4.350 0.000 0.000 0.192 243 E C 1.746 178.454 176.600 0.180 0.000 0.991 243 E CA 1.289 57.857 56.400 0.280 0.000 0.799 243 E CB -0.263 29.670 29.700 0.389 0.000 0.748 243 E HN 0.707 nan 8.360 nan 0.000 0.449 244 F N 2.109 122.066 119.950 0.013 0.000 2.102 244 F HA -0.207 4.320 4.527 0.000 0.000 0.298 244 F C 1.796 177.554 175.800 -0.070 0.000 1.105 244 F CA 1.494 59.450 58.000 -0.074 0.000 1.239 244 F CB -0.033 38.860 39.000 -0.178 0.000 0.991 244 F HN -0.061 nan 8.300 nan 0.000 0.474 245 N N 0.368 119.125 118.700 0.095 0.000 2.188 245 N HA -0.093 4.647 4.740 0.000 0.000 0.184 245 N C 1.798 177.302 175.510 -0.009 0.000 1.018 245 N CA 1.554 54.640 53.050 0.061 0.000 0.858 245 N CB -0.391 38.168 38.487 0.120 0.000 0.989 245 N HN 0.341 nan 8.380 nan 0.000 0.426 246 L N -0.656 120.573 121.223 0.010 0.000 2.307 246 L HA 0.104 4.444 4.340 0.000 0.000 0.211 246 L C 1.611 178.446 176.870 -0.058 0.000 1.099 246 L CA 0.300 55.137 54.840 -0.005 0.000 0.816 246 L CB 0.143 42.218 42.059 0.027 0.000 0.952 246 L HN -0.019 nan 8.230 nan 0.000 0.455 247 V N -0.754 119.107 119.914 -0.090 0.000 2.672 247 V HA 0.001 4.121 4.120 0.000 0.000 0.242 247 V C 1.861 177.835 176.094 -0.199 0.000 1.059 247 V CA 1.166 63.395 62.300 -0.118 0.000 1.081 247 V CB 0.453 32.232 31.823 -0.073 0.000 0.752 247 V HN 0.244 nan 8.190 nan 0.000 0.472 248 I N -0.745 119.593 120.570 -0.387 0.000 3.718 248 I HA 0.159 4.329 4.170 0.000 0.000 0.297 248 I C 0.681 176.429 176.117 -0.614 0.000 1.220 248 I CA 0.117 61.069 61.300 -0.580 0.000 1.381 248 I CB 0.273 37.705 38.000 -0.946 0.000 1.238 248 I HN 0.219 nan 8.210 nan 0.000 0.448 249 D N 1.879 121.881 120.400 -0.664 0.000 2.451 249 D HA -0.065 4.575 4.640 0.000 0.000 0.254 249 D C 1.411 177.704 176.300 -0.011 0.000 1.204 249 D CA 0.386 54.230 54.000 -0.260 0.000 0.896 249 D CB 0.767 41.575 40.800 0.012 0.000 1.136 249 D HN 0.011 nan 8.370 nan 0.000 0.499 250 R N 2.786 123.371 120.500 0.140 0.000 2.081 250 R HA -0.100 4.240 4.340 0.000 0.000 0.235 250 R C 2.087 178.471 176.300 0.140 0.000 1.131 250 R CA 1.602 57.782 56.100 0.133 0.000 0.960 250 R CB -0.358 30.048 30.300 0.178 0.000 0.856 250 R HN 0.627 nan 8.270 nan 0.000 0.436 251 G N -0.808 108.086 108.800 0.158 0.000 2.418 251 G HA2 -0.234 3.726 3.960 0.000 0.000 0.217 251 G HA3 -0.234 3.726 3.960 0.000 0.000 0.217 251 G C 1.293 176.292 174.900 0.165 0.000 1.158 251 G CA 1.280 46.471 45.100 0.152 0.000 0.771 251 G HN 0.349 nan 8.290 nan 0.000 0.545 252 T N 0.624 115.259 114.554 0.134 0.000 2.737 252 T HA -0.040 4.311 4.350 0.000 0.000 0.265 252 T C 2.386 177.133 174.700 0.079 0.000 1.038 252 T CA 1.489 63.649 62.100 0.099 0.000 1.144 252 T CB -0.135 68.779 68.868 0.076 0.000 0.866 252 T HN 0.187 nan 8.240 nan 0.000 0.434 253 K N 0.659 121.101 120.400 0.070 0.000 2.020 253 K HA -0.075 4.245 4.320 0.000 0.000 0.212 253 K C 1.801 178.454 176.600 0.087 0.000 1.050 253 K CA 1.453 57.773 56.287 0.055 0.000 0.929 253 K CB -0.547 31.983 32.500 0.049 0.000 0.714 253 K HN 0.296 nan 8.250 nan 0.000 0.443 254 F N 0.350 120.301 119.950 0.002 0.000 2.113 254 F HA -0.043 4.484 4.527 0.000 0.000 0.297 254 F C 2.042 177.844 175.800 0.003 0.000 1.103 254 F CA 1.793 59.795 58.000 0.002 0.000 1.248 254 F CB -0.750 38.256 39.000 0.010 0.000 0.999 254 F HN 0.096 nan 8.300 nan 0.000 0.475 255 G N 0.879 109.766 108.800 0.145 0.000 2.476 255 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 255 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 255 G C 1.734 176.593 174.900 -0.069 0.000 1.164 255 G CA 1.294 46.417 45.100 0.038 0.000 0.768 255 G HN 0.425 nan 8.290 nan 0.000 0.560 256 L N -0.366 120.828 121.223 -0.048 0.000 2.141 256 L HA -0.049 4.291 4.340 0.000 0.000 0.209 256 L C 3.004 179.810 176.870 -0.107 0.000 1.094 256 L CA 0.967 55.768 54.840 -0.065 0.000 0.763 256 L CB -0.308 41.728 42.059 -0.037 0.000 0.908 256 L HN 0.305 nan 8.230 nan 0.000 0.437 257 Q N -0.718 118.989 119.800 -0.154 0.000 2.354 257 Q HA -0.043 4.297 4.340 0.000 0.000 0.203 257 Q C 1.878 177.717 176.000 -0.268 0.000 0.933 257 Q CA 1.187 56.878 55.803 -0.186 0.000 0.901 257 Q CB 0.280 28.915 28.738 -0.172 0.000 1.007 257 Q HN 0.477 nan 8.270 nan 0.000 0.495 258 S N -1.254 114.207 115.700 -0.398 0.000 2.582 258 S HA 0.302 4.772 4.470 0.000 0.000 0.234 258 S C 1.013 175.479 174.600 -0.223 0.000 0.961 258 S CA 0.116 58.062 58.200 -0.423 0.000 0.953 258 S CB 0.636 63.324 63.200 -0.854 0.000 0.800 258 S HN 0.391 nan 8.310 nan 0.000 0.471 259 G N 0.537 109.240 108.800 -0.162 0.000 2.246 259 G HA2 -0.088 3.872 3.960 0.000 0.000 0.273 259 G HA3 -0.088 3.872 3.960 0.000 0.000 0.273 259 G C 0.472 175.315 174.900 -0.095 0.000 1.055 259 G CA -0.148 44.888 45.100 -0.107 0.000 0.851 259 G HN 1.051 nan 8.290 nan 0.000 0.500 260 G N -1.054 107.686 108.800 -0.099 0.000 2.621 260 G HA2 0.488 4.448 3.960 0.000 0.000 0.271 260 G HA3 0.488 4.448 3.960 0.000 0.000 0.271 260 G C 0.352 175.166 174.900 -0.143 0.000 1.236 260 G CA -0.393 44.653 45.100 -0.090 0.000 0.958 260 G HN 0.606 nan 8.290 nan 0.000 0.512 261 R N -0.285 120.077 120.500 -0.230 0.000 2.309 261 R HA 0.194 4.534 4.340 0.000 0.000 0.331 261 R C 1.437 177.616 176.300 -0.202 0.000 1.116 261 R CA 0.096 56.004 56.100 -0.319 0.000 0.970 261 R CB -0.133 29.771 30.300 -0.660 0.000 1.024 261 R HN 0.521 nan 8.270 nan 0.000 0.472 262 T N 2.689 117.159 114.554 -0.140 0.000 2.684 262 T HA -0.144 4.206 4.350 0.000 0.000 0.267 262 T C 1.224 175.888 174.700 -0.060 0.000 1.036 262 T CA 1.172 63.224 62.100 -0.080 0.000 1.148 262 T CB 0.023 68.854 68.868 -0.061 0.000 0.863 262 T HN 0.565 nan 8.240 nan 0.000 0.436 263 E N 1.049 121.204 120.200 -0.074 0.000 2.150 263 E HA -0.036 4.314 4.350 0.000 0.000 0.193 263 E C 2.603 179.189 176.600 -0.023 0.000 0.985 263 E CA 0.733 57.110 56.400 -0.037 0.000 0.814 263 E CB -0.324 29.354 29.700 -0.036 0.000 0.752 263 E HN 0.393 nan 8.360 nan 0.000 0.466 264 S N 0.943 116.598 115.700 -0.074 0.000 2.355 264 S HA -0.076 4.394 4.470 0.000 0.000 0.222 264 S C 2.161 176.774 174.600 0.021 0.000 1.031 264 S CA 0.707 58.890 58.200 -0.027 0.000 0.993 264 S CB -0.179 62.960 63.200 -0.102 0.000 0.859 264 S HN 0.187 nan 8.310 nan 0.000 0.453 265 I N 1.337 121.906 120.570 -0.002 0.000 2.179 265 I HA -0.145 4.025 4.170 0.000 0.000 0.242 265 I C 1.501 177.661 176.117 0.071 0.000 1.088 265 I CA 1.222 62.546 61.300 0.040 0.000 1.357 265 I CB -0.229 37.784 38.000 0.021 0.000 1.051 265 I HN 0.206 nan 8.210 nan 0.000 0.409 266 L N 0.491 121.748 121.223 0.057 0.000 2.611 266 L HA 0.039 4.379 4.340 0.000 0.000 0.229 266 L C 2.197 179.130 176.870 0.106 0.000 1.137 266 L CA -0.222 54.667 54.840 0.082 0.000 0.901 266 L CB -0.241 41.852 42.059 0.057 0.000 1.098 266 L HN 0.390 nan 8.230 nan 0.000 0.456 267 M N 0.937 120.600 119.600 0.104 0.000 2.192 267 M HA -0.244 4.236 4.480 0.000 0.000 0.259 267 M C 2.249 178.653 176.300 0.174 0.000 1.071 267 M CA 2.479 57.854 55.300 0.126 0.000 1.082 267 M CB -0.353 32.320 32.600 0.121 0.000 1.373 267 M HN 0.425 nan 8.290 nan 0.000 0.408 268 S N 0.180 116.002 115.700 0.204 0.000 2.474 268 S HA 0.048 4.518 4.470 0.000 0.000 0.235 268 S C 1.007 175.869 174.600 0.438 0.000 0.997 268 S CA -0.115 58.263 58.200 0.297 0.000 0.949 268 S CB -0.816 62.561 63.200 0.294 0.000 0.766 268 S HN 0.558 nan 8.310 nan 0.000 0.517 269 L N 3.010 124.412 121.223 0.299 0.000 2.439 269 L HA 0.320 4.660 4.340 0.000 0.000 0.269 269 L C -1.958 174.984 176.870 0.120 0.000 1.179 269 L CA -2.128 52.858 54.840 0.244 0.000 0.828 269 L CB 0.031 42.179 42.059 0.148 0.000 1.106 269 L HN 0.108 nan 8.230 nan 0.000 0.467 270 P HA 0.093 nan 4.420 nan 0.000 0.272 270 P C -2.213 174.933 177.300 -0.256 0.000 1.230 270 P CA -1.328 61.442 63.100 -0.550 0.000 0.788 270 P CB 0.146 31.519 31.700 -0.544 0.000 0.949 271 P HA -0.012 nan 4.420 nan 0.000 0.219 271 P C 0.385 177.594 177.300 -0.152 0.000 1.150 271 P CA 1.376 64.394 63.100 -0.136 0.000 0.814 271 P CB 0.553 32.186 31.700 -0.112 0.000 0.787 272 R N -0.612 119.753 120.500 -0.225 0.000 2.548 272 R HA 0.666 5.006 4.340 0.000 0.000 0.280 272 R C -1.736 174.356 176.300 -0.347 0.000 1.061 272 R CA -0.507 55.451 56.100 -0.237 0.000 0.915 272 R CB 1.958 32.126 30.300 -0.220 0.000 1.210 272 R HN -0.036 nan 8.270 nan 0.000 0.442 273 A N 3.592 126.184 122.820 -0.381 0.000 2.454 273 A HA 0.778 5.098 4.320 0.000 0.000 0.302 273 A C -1.080 176.083 177.584 -0.701 0.000 1.079 273 A CA -0.816 50.844 52.037 -0.627 0.000 0.731 273 A CB 1.611 20.155 19.000 -0.760 0.000 1.299 273 A HN 0.742 nan 8.150 nan 0.000 0.413 274 R N 0.535 120.445 120.500 -0.985 0.000 2.740 274 R HA 0.581 4.921 4.340 0.000 0.000 0.282 274 R C -1.622 174.133 176.300 -0.908 0.000 0.969 274 R CA -0.484 55.030 56.100 -0.977 0.000 0.918 274 R CB 1.887 31.177 30.300 -1.682 0.000 1.175 274 R HN 0.754 nan 8.270 nan 0.000 0.464 275 W N 0.584 121.761 121.300 -0.205 0.000 3.022 275 W HA 0.563 5.223 4.660 0.000 0.000 0.335 275 W C -0.427 176.248 176.519 0.260 0.000 1.133 275 W CA -0.832 56.560 57.345 0.078 0.000 1.219 275 W CB 2.482 31.973 29.460 0.051 0.000 1.409 275 W HN 0.768 nan 8.180 nan 0.000 0.507 276 G N 1.361 110.524 108.800 0.606 0.000 2.667 276 G HA2 0.416 4.376 3.960 0.000 0.000 0.298 276 G HA3 0.416 4.376 3.960 0.000 0.000 0.298 276 G C -2.265 172.881 174.900 0.411 0.000 1.377 276 G CA -0.815 44.579 45.100 0.490 0.000 0.964 276 G HN 0.349 nan 8.290 nan 0.000 0.493 277 Y N 2.115 122.559 120.300 0.239 0.000 2.569 277 Y HA 0.181 4.731 4.550 0.000 0.000 0.332 277 Y C 1.231 177.239 175.900 0.181 0.000 1.120 277 Y CA 0.915 59.126 58.100 0.185 0.000 1.416 277 Y CB 0.536 39.072 38.460 0.127 0.000 1.210 277 Y HN 0.811 nan 8.280 nan 0.000 0.528 278 N N 3.647 122.102 118.700 -0.409 0.000 2.741 278 N HA -0.299 4.441 4.740 0.000 0.000 0.250 278 N C -0.995 174.531 175.510 0.026 0.000 1.115 278 N CA 0.944 53.864 53.050 -0.215 0.000 0.724 278 N CB -1.419 36.937 38.487 -0.219 0.000 1.090 278 N HN 0.784 nan 8.380 nan 0.000 0.558 279 W N 2.114 123.358 121.300 -0.094 0.000 2.264 279 W HA 0.270 4.930 4.660 0.000 0.000 0.331 279 W C 0.399 176.829 176.519 -0.148 0.000 1.364 279 W CA 0.706 57.901 57.345 -0.250 0.000 1.253 279 W CB 0.256 29.499 29.460 -0.361 0.000 1.215 279 W HN 0.339 nan 8.180 nan 0.000 0.561 280 H N 4.845 123.062 119.070 -1.422 0.000 3.079 280 H HA 0.396 4.953 4.556 0.000 0.000 0.356 280 H C -2.806 171.713 175.328 -1.348 0.000 1.221 280 H CA -2.083 53.175 56.048 -1.317 0.000 1.185 280 H CB 0.990 30.427 29.762 -0.541 0.000 1.882 280 H HN 0.231 nan 8.280 nan 0.000 0.543 281 P HA 0.096 nan 4.420 nan 0.000 0.274 281 P C -0.193 177.030 177.300 -0.128 0.000 1.237 281 P CA -0.389 62.495 63.100 -0.359 0.000 0.793 281 P CB 1.349 33.002 31.700 -0.077 0.000 0.977 282 E N 2.226 122.379 120.200 -0.078 0.000 2.257 282 E HA 0.222 4.572 4.350 0.000 0.000 0.278 282 E C -2.170 174.421 176.600 -0.015 0.000 1.049 282 E CA -2.262 54.128 56.400 -0.017 0.000 0.876 282 E CB -0.507 29.182 29.700 -0.018 0.000 1.035 282 E HN 0.239 nan 8.360 nan 0.000 0.419 283 P HA 0.070 nan 4.420 nan 0.000 0.266 283 P C 0.511 177.811 177.300 -0.000 0.000 1.193 283 P CA 1.167 64.261 63.100 -0.010 0.000 0.770 283 P CB 0.700 32.386 31.700 -0.023 0.000 0.836 284 G N 0.863 109.669 108.800 0.010 0.000 2.205 284 G HA2 -0.239 3.721 3.960 0.000 0.000 0.261 284 G HA3 -0.239 3.721 3.960 0.000 0.000 0.261 284 G C 0.432 175.343 174.900 0.019 0.000 0.980 284 G CA 0.578 45.686 45.100 0.013 0.000 0.632 284 G HN 0.842 nan 8.290 nan 0.000 0.533 285 T N -1.885 112.678 114.554 0.015 0.000 2.847 285 T HA 0.635 4.985 4.350 0.000 0.000 0.279 285 T C -0.922 173.799 174.700 0.035 0.000 0.984 285 T CA -0.864 61.246 62.100 0.017 0.000 0.988 285 T CB 2.106 70.972 68.868 -0.005 0.000 1.040 285 T HN -0.078 nan 8.240 nan 0.000 0.528 286 P HA -0.012 nan 4.420 nan 0.000 0.220 286 P C 1.174 178.481 177.300 0.012 0.000 1.148 286 P CA 0.828 64.000 63.100 0.121 0.000 0.803 286 P CB 0.053 31.872 31.700 0.198 0.000 0.782 287 E N -0.142 119.953 120.200 -0.175 0.000 2.077 287 E HA -0.117 4.233 4.350 0.000 0.000 0.193 287 E C 2.112 178.541 176.600 -0.285 0.000 0.989 287 E CA 1.582 57.562 56.400 -0.701 0.000 0.800 287 E CB -1.193 28.070 29.700 -0.730 0.000 0.746 287 E HN 0.154 nan 8.360 nan 0.000 0.452 288 A N 0.524 123.303 122.820 -0.069 0.000 2.067 288 A HA -0.083 4.237 4.320 0.000 0.000 0.217 288 A C 2.051 179.709 177.584 0.123 0.000 1.156 288 A CA 1.194 53.258 52.037 0.045 0.000 0.683 288 A CB -0.396 18.616 19.000 0.021 0.000 0.808 288 A HN 0.127 nan 8.150 nan 0.000 0.455 289 R N -0.481 120.107 120.500 0.146 0.000 2.105 289 R HA -0.151 4.189 4.340 0.000 0.000 0.239 289 R C 1.906 178.463 176.300 0.429 0.000 1.135 289 R CA 1.665 57.927 56.100 0.271 0.000 0.967 289 R CB -0.486 30.000 30.300 0.311 0.000 0.861 289 R HN 0.419 nan 8.270 nan 0.000 0.442 290 L N 0.650 122.093 121.223 0.367 0.000 2.013 290 L HA -0.191 4.149 4.340 0.000 0.000 0.212 290 L C 2.133 179.201 176.870 0.330 0.000 1.073 290 L CA 2.633 57.701 54.840 0.381 0.000 0.753 290 L CB -0.635 41.575 42.059 0.251 0.000 0.890 290 L HN 0.466 nan 8.230 nan 0.000 0.432 291 T N -4.586 110.119 114.554 0.252 0.000 3.035 291 T HA -0.008 4.343 4.350 0.000 0.000 0.259 291 T C 1.663 176.461 174.700 0.163 0.000 1.078 291 T CA 0.792 63.004 62.100 0.187 0.000 1.132 291 T CB -0.348 68.611 68.868 0.152 0.000 0.900 291 T HN 0.422 nan 8.240 nan 0.000 0.480 292 E N -0.244 120.062 120.200 0.177 0.000 2.107 292 E HA -0.018 4.332 4.350 0.000 0.000 0.191 292 E C 1.512 178.228 176.600 0.193 0.000 0.982 292 E CA 1.132 57.623 56.400 0.153 0.000 0.809 292 E CB -0.024 29.757 29.700 0.136 0.000 0.756 292 E HN 0.666 nan 8.360 nan 0.000 0.459 293 Y N -1.668 118.674 120.300 0.071 0.000 2.912 293 Y HA 0.122 4.672 4.550 0.000 0.000 0.250 293 Y C 1.468 177.369 175.900 0.002 0.000 1.073 293 Y CA -0.086 57.996 58.100 -0.031 0.000 1.275 293 Y CB -0.208 38.157 38.460 -0.158 0.000 1.470 293 Y HN -0.135 nan 8.280 nan 0.000 0.447 294 F N 1.001 121.025 119.950 0.124 0.000 2.113 294 F HA -0.159 4.368 4.527 0.000 0.000 0.297 294 F C 2.131 178.009 175.800 0.130 0.000 1.103 294 F CA 1.851 59.922 58.000 0.117 0.000 1.248 294 F CB -0.514 38.629 39.000 0.240 0.000 0.999 294 F HN 0.047 nan 8.300 nan 0.000 0.475 295 L N -0.548 120.845 121.223 0.282 0.000 2.217 295 L HA -0.135 4.205 4.340 0.000 0.000 0.211 295 L C 2.343 179.302 176.870 0.148 0.000 1.107 295 L CA 1.691 56.658 54.840 0.212 0.000 0.783 295 L CB -1.033 41.129 42.059 0.171 0.000 0.919 295 L HN 0.286 nan 8.230 nan 0.000 0.442 296 T N -3.965 110.628 114.554 0.066 0.000 3.054 296 T HA -0.076 4.274 4.350 0.000 0.000 0.259 296 T C 1.789 176.424 174.700 -0.108 0.000 1.092 296 T CA 0.144 62.249 62.100 0.008 0.000 1.121 296 T CB 0.119 68.994 68.868 0.011 0.000 0.912 296 T HN 0.144 nan 8.240 nan 0.000 0.489 297 K N 1.455 121.703 120.400 -0.254 0.000 2.002 297 K HA -0.151 4.169 4.320 0.000 0.000 0.209 297 K C 0.820 177.141 176.600 -0.466 0.000 1.048 297 K CA 1.396 57.382 56.287 -0.502 0.000 0.930 297 K CB -0.013 31.907 32.500 -0.966 0.000 0.714 297 K HN 0.075 nan 8.250 nan 0.000 0.438 298 K N -0.955 119.230 120.400 -0.358 0.000 3.548 298 K HA -0.234 4.086 4.320 0.000 0.000 0.310 298 K C -0.114 176.212 176.600 -0.456 0.000 1.282 298 K CA 1.426 57.573 56.287 -0.232 0.000 1.008 298 K CB -1.261 31.183 32.500 -0.094 0.000 1.265 298 K HN 0.356 nan 8.250 nan 0.000 0.430 299 Q N -0.242 119.060 119.800 -0.830 0.000 2.425 299 Q HA 0.340 4.680 4.340 0.000 0.000 0.254 299 Q C -0.583 174.943 176.000 -0.790 0.000 1.032 299 Q CA -0.129 55.338 55.803 -0.560 0.000 0.798 299 Q CB 0.442 28.980 28.738 -0.333 0.000 1.210 299 Q HN 0.284 nan 8.270 nan 0.000 0.491 300 W N 3.894 125.067 121.300 -0.212 0.000 2.499 300 W HA 0.389 5.049 4.660 0.000 0.000 0.362 300 W C -0.130 176.403 176.519 0.025 0.000 0.945 300 W CA -0.377 56.746 57.345 -0.370 0.000 1.721 300 W CB 1.124 30.254 29.460 -0.550 0.000 1.156 300 W HN 0.445 nan 8.180 nan 0.000 0.547 301 V N 0.000 120.102 119.914 0.313 0.000 2.409 301 V HA 0.000 4.120 4.120 0.000 0.000 0.244 301 V CA 0.000 62.493 62.300 0.322 0.000 1.235 301 V CB 0.000 31.936 31.823 0.188 0.000 1.184 301 V HN 0.000 nan 8.190 nan 0.000 0.556