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 3nfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE LFPKITKMNV VPVAGEDGFL LNLSGGHEPW FIRCVLVLED ESGNRGVGEI DATA SEQUENCE PSSEGILNGL EKCRSLVEGA RVNEVKQVLS RARGLLAQGG PEERGRQTFD DATA SEQUENCE LRVAVHVITA IESALFDLFG QALGMPVADL LGQYGRQRDE VEALGYLFLL DATA SEQUENCE GDPDKTDLPY PRVADPVDAW DEVRYREAMT PEAVANLARA AYDRYGFKDF DATA SEQUENCE KLKGGVLRGE EEADCIRALH EAFPEARLAL DPNGAWKLDE AVRVLEPIKH DATA SEQUENCE LLSYAEDPCG QEGGFSGRET MAEFKKRTGL PTATNMIATD YKQLQYAVQL DATA SEQUENCE NSVDIPLADC HFWTMQGAVA VGELCNEWGM TWGSHSNNHF DISLAMMTHV DATA SEQUENCE AAACPGEITA IDTHWIWQDG QRITREPFQI RDGKLTVPKT PGLGIELDDD DATA SEQUENCE KLMEAHETYK RLDVTQRNDA MAMQYLIPGW EFDPKRPALV E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.564 176.870 -0.510 0.000 1.165 1 L CA 0.000 54.667 54.840 -0.288 0.000 0.813 1 L CB 0.000 41.974 42.059 -0.142 0.000 0.961 2 F N 4.562 124.514 119.950 0.005 0.000 2.561 2 F HA 0.828 5.351 4.527 -0.007 0.000 0.321 2 F C -1.937 173.857 175.800 -0.010 0.000 1.065 2 F CA -1.501 56.504 58.000 0.008 0.000 0.934 2 F CB 1.574 40.574 39.000 -0.001 0.000 1.215 2 F HN 0.337 nan 8.300 nan 0.000 0.471 3 P HA 0.242 nan 4.420 nan 0.000 0.274 3 P C -1.328 176.010 177.300 0.063 0.000 1.237 3 P CA -0.558 62.594 63.100 0.088 0.000 0.793 3 P CB 1.111 32.855 31.700 0.073 0.000 0.977 4 K N 1.011 121.429 120.400 0.029 0.000 2.098 4 K HA 0.416 4.732 4.320 -0.007 0.000 0.258 4 K C 0.253 176.853 176.600 0.000 0.000 0.973 4 K CA -0.904 55.386 56.287 0.005 0.000 0.898 4 K CB 0.684 33.184 32.500 -0.001 0.000 1.057 4 K HN 0.341 nan 8.250 nan 0.000 0.447 5 I N 2.977 123.539 120.570 -0.013 0.000 2.598 5 I HA -0.064 4.101 4.170 -0.007 0.000 0.284 5 I C 1.445 177.557 176.117 -0.009 0.000 1.140 5 I CA 0.693 61.986 61.300 -0.012 0.000 1.420 5 I CB 0.502 38.488 38.000 -0.022 0.000 1.387 5 I HN 0.865 nan 8.210 nan 0.000 0.553 6 T N 2.413 116.964 114.554 -0.005 0.000 2.969 6 T HA 0.189 4.535 4.350 -0.007 0.000 0.250 6 T C 0.636 175.332 174.700 -0.007 0.000 1.021 6 T CA -0.115 61.982 62.100 -0.005 0.000 1.003 6 T CB 0.682 69.549 68.868 -0.002 0.000 1.040 6 T HN 0.497 nan 8.240 nan 0.000 0.492 7 K N 0.518 120.913 120.400 -0.008 0.000 2.501 7 K HA 0.618 4.934 4.320 -0.007 0.000 0.252 7 K C -1.956 174.636 176.600 -0.014 0.000 0.934 7 K CA -0.786 55.495 56.287 -0.011 0.000 0.797 7 K CB 2.475 34.968 32.500 -0.011 0.000 1.270 7 K HN 0.185 nan 8.250 nan 0.000 0.431 8 M N 3.764 123.354 119.600 -0.017 0.000 2.142 8 M HA 0.410 4.885 4.480 -0.007 0.000 0.299 8 M C -1.820 174.463 176.300 -0.029 0.000 0.960 8 M CA -0.407 54.881 55.300 -0.020 0.000 0.920 8 M CB 1.144 33.734 32.600 -0.017 0.000 1.541 8 M HN 0.567 nan 8.290 nan 0.000 0.429 9 N N 3.405 122.082 118.700 -0.039 0.000 2.407 9 N HA 0.442 5.178 4.740 -0.007 0.000 0.277 9 N C -1.410 174.055 175.510 -0.076 0.000 0.995 9 N CA -0.627 52.387 53.050 -0.060 0.000 0.903 9 N CB 2.360 40.804 38.487 -0.070 0.000 1.218 9 N HN 0.353 nan 8.380 nan 0.000 0.487 10 V N 2.910 122.774 119.914 -0.084 0.000 2.334 10 V HA 0.255 4.371 4.120 -0.007 0.000 0.267 10 V C -0.227 175.763 176.094 -0.174 0.000 1.040 10 V CA -0.567 61.675 62.300 -0.097 0.000 0.866 10 V CB 0.716 32.501 31.823 -0.063 0.000 1.019 10 V HN 0.379 nan 8.190 nan 0.000 0.468 11 V N 8.188 127.973 119.914 -0.216 0.000 2.284 11 V HA 0.332 4.448 4.120 -0.007 0.000 0.274 11 V C -2.202 173.706 176.094 -0.310 0.000 1.023 11 V CA -1.751 60.327 62.300 -0.369 0.000 0.808 11 V CB 1.534 33.146 31.823 -0.352 0.000 1.035 11 V HN 0.672 nan 8.190 nan 0.000 0.445 12 P HA 0.331 nan 4.420 nan 0.000 0.276 12 P C -0.504 176.566 177.300 -0.383 0.000 1.230 12 P CA 0.128 62.917 63.100 -0.518 0.000 0.776 12 P CB 1.754 32.836 31.700 -1.030 0.000 0.888 13 V N -0.462 119.315 119.914 -0.229 0.000 3.141 13 V HA 1.000 5.116 4.120 -0.007 0.000 0.312 13 V C -0.868 175.297 176.094 0.119 0.000 1.157 13 V CA -1.535 60.769 62.300 0.007 0.000 1.041 13 V CB 1.674 33.474 31.823 -0.038 0.000 1.071 13 V HN 0.692 nan 8.190 nan 0.000 0.441 14 A N 0.239 123.136 122.820 0.128 0.000 2.455 14 A HA 1.006 5.322 4.320 -0.007 0.000 0.300 14 A C -0.124 177.424 177.584 -0.061 0.000 1.040 14 A CA 0.019 52.045 52.037 -0.018 0.000 0.697 14 A CB 1.512 20.526 19.000 0.023 0.000 1.265 14 A HN 1.951 nan 8.150 nan 0.000 0.407 15 G N 0.125 108.582 108.800 -0.572 0.000 3.175 15 G HA2 0.656 4.612 3.960 -0.007 0.000 0.255 15 G HA3 0.656 4.612 3.960 -0.007 0.000 0.255 15 G C -1.074 173.753 174.900 -0.123 0.000 1.352 15 G CA -0.498 44.403 45.100 -0.332 0.000 1.037 15 G HN 0.638 nan 8.290 nan 0.000 0.556 16 E N -0.746 119.565 120.200 0.185 0.000 2.221 16 E HA 0.608 4.954 4.350 -0.007 0.000 0.268 16 E C -1.218 175.549 176.600 0.279 0.000 0.933 16 E CA -0.456 56.053 56.400 0.182 0.000 0.809 16 E CB 2.363 32.099 29.700 0.061 0.000 1.190 16 E HN 0.377 nan 8.360 nan 0.000 0.406 17 D N -0.322 120.173 120.400 0.159 0.000 2.655 17 D HA 0.487 5.123 4.640 -0.007 0.000 0.229 17 D C -0.404 175.989 176.300 0.156 0.000 1.229 17 D CA -0.530 53.557 54.000 0.145 0.000 0.807 17 D CB 1.530 42.392 40.800 0.103 0.000 1.514 17 D HN 0.414 nan 8.370 nan 0.000 0.444 18 G N 0.169 109.082 108.800 0.188 0.000 2.535 18 G HA2 0.235 4.190 3.960 -0.007 0.000 0.282 18 G HA3 0.235 4.190 3.960 -0.007 0.000 0.282 18 G C -0.299 174.621 174.900 0.033 0.000 1.350 18 G CA -0.650 44.568 45.100 0.196 0.000 1.039 18 G HN 0.475 nan 8.290 nan 0.000 0.509 19 F N 0.658 120.352 119.950 -0.427 0.000 2.669 19 F HA 0.309 4.831 4.527 -0.009 0.000 0.353 19 F C -0.211 175.303 175.800 -0.477 0.000 1.192 19 F CA -1.064 56.567 58.000 -0.615 0.000 1.317 19 F CB -0.063 38.410 39.000 -0.879 0.000 1.652 19 F HN -0.100 nan 8.300 nan 0.000 0.608 20 L N 3.107 124.112 121.223 -0.363 0.000 2.367 20 L HA 0.194 4.530 4.340 -0.007 0.000 0.275 20 L C -0.197 176.416 176.870 -0.427 0.000 1.129 20 L CA 0.287 54.666 54.840 -0.767 0.000 0.839 20 L CB 1.039 42.009 42.059 -1.815 0.000 1.133 20 L HN 0.288 nan 8.230 nan 0.000 0.453 21 L N 4.352 125.460 121.223 -0.191 0.000 2.309 21 L HA 0.544 4.879 4.340 -0.007 0.000 0.282 21 L C -0.127 176.812 176.870 0.114 0.000 1.036 21 L CA -0.449 54.356 54.840 -0.059 0.000 0.806 21 L CB 1.432 43.406 42.059 -0.142 0.000 1.220 21 L HN 0.876 nan 8.230 nan 0.000 0.429 22 N N 1.034 119.825 118.700 0.153 0.000 3.204 22 N HA 0.277 5.013 4.740 -0.007 0.000 0.285 22 N C 0.167 175.816 175.510 0.232 0.000 1.536 22 N CA -0.916 52.262 53.050 0.213 0.000 0.832 22 N CB 0.856 39.556 38.487 0.355 0.000 1.645 22 N HN 0.287 nan 8.380 nan 0.000 0.586 23 L N 0.155 121.535 121.223 0.260 0.000 2.083 23 L HA 0.102 4.438 4.340 -0.007 0.000 0.209 23 L C 1.608 178.831 176.870 0.589 0.000 1.083 23 L CA 1.889 56.937 54.840 0.347 0.000 0.752 23 L CB -0.872 41.348 42.059 0.269 0.000 0.899 23 L HN 0.753 nan 8.230 nan 0.000 0.433 24 S N -0.552 115.451 115.700 0.504 0.000 2.522 24 S HA 0.356 4.822 4.470 -0.007 0.000 0.227 24 S C 0.923 175.800 174.600 0.462 0.000 0.986 24 S CA 0.550 59.025 58.200 0.457 0.000 0.929 24 S CB -0.287 63.052 63.200 0.231 0.000 0.769 24 S HN 0.878 nan 8.310 nan 0.000 0.529 25 G N 0.039 108.996 108.800 0.262 0.000 2.204 25 G HA2 0.252 4.208 3.960 -0.007 0.000 0.153 25 G HA3 0.252 4.208 3.960 -0.007 0.000 0.153 25 G C -0.333 174.543 174.900 -0.040 0.000 1.295 25 G CA -0.526 44.484 45.100 -0.150 0.000 1.257 25 G HN 0.572 nan 8.290 nan 0.000 0.495 26 G N -0.387 108.399 108.800 -0.024 0.000 2.416 26 G HA2 0.642 4.598 3.960 -0.007 0.000 0.324 26 G HA3 0.642 4.598 3.960 -0.007 0.000 0.324 26 G C -0.426 174.579 174.900 0.176 0.000 1.194 26 G CA -0.374 44.823 45.100 0.162 0.000 0.922 26 G HN 0.709 nan 8.290 nan 0.000 0.467 27 H N 1.384 120.439 119.070 -0.026 0.000 2.928 27 H HA 0.018 4.570 4.556 -0.008 0.000 0.338 27 H C 0.301 175.510 175.328 -0.197 0.000 1.047 27 H CA 0.231 56.191 56.048 -0.146 0.000 1.435 27 H CB 1.442 31.070 29.762 -0.225 0.000 1.428 27 H HN 0.513 nan 8.280 nan 0.000 0.590 28 E N 4.089 124.088 120.200 -0.335 0.000 2.418 28 E HA -0.051 4.295 4.350 -0.007 0.000 0.261 28 E C -1.493 174.584 176.600 -0.872 0.000 1.070 28 E CA -1.530 54.374 56.400 -0.826 0.000 0.931 28 E CB 0.440 29.393 29.700 -1.245 0.000 0.954 28 E HN 0.487 nan 8.360 nan 0.000 0.439 29 P HA -0.126 nan 4.420 nan 0.000 0.221 29 P C -0.875 176.222 177.300 -0.338 0.000 1.145 29 P CA 1.099 63.603 63.100 -0.992 0.000 0.795 29 P CB 0.023 31.044 31.700 -1.132 0.000 0.775 30 W N 0.243 121.428 121.300 -0.191 0.000 2.639 30 W HA 0.650 5.305 4.660 -0.008 0.000 0.347 30 W C -0.838 175.670 176.519 -0.019 0.000 1.067 30 W CA -1.508 55.767 57.345 -0.117 0.000 1.218 30 W CB 0.226 29.583 29.460 -0.170 0.000 1.393 30 W HN -0.187 nan 8.180 nan 0.000 0.557 31 F N 2.186 122.180 119.950 0.075 0.000 2.546 31 F HA 0.814 5.336 4.527 -0.008 0.000 0.320 31 F C -0.535 175.327 175.800 0.103 0.000 1.076 31 F CA -2.267 55.725 58.000 -0.013 0.000 0.928 31 F CB 1.128 40.040 39.000 -0.147 0.000 1.189 31 F HN 0.505 nan 8.300 nan 0.000 0.465 32 I N 1.343 121.979 120.570 0.108 0.000 2.525 32 I HA 0.793 4.958 4.170 -0.007 0.000 0.301 32 I C -0.755 175.446 176.117 0.139 0.000 0.992 32 I CA -0.803 60.559 61.300 0.103 0.000 1.162 32 I CB 1.850 39.989 38.000 0.232 0.000 1.332 32 I HN 0.635 nan 8.210 nan 0.000 0.458 33 R N 3.571 124.142 120.500 0.118 0.000 2.817 33 R HA 0.572 4.908 4.340 -0.007 0.000 0.268 33 R C -1.742 174.570 176.300 0.020 0.000 1.027 33 R CA -0.700 55.482 56.100 0.136 0.000 0.928 33 R CB 1.683 32.166 30.300 0.306 0.000 1.228 33 R HN 0.866 nan 8.270 nan 0.000 0.469 34 C N 1.286 120.600 119.300 0.022 0.000 2.340 34 C HA 0.629 5.085 4.460 -0.007 0.000 0.323 34 C C -0.503 174.488 174.990 0.002 0.000 1.260 34 C CA -0.358 58.636 59.018 -0.040 0.000 1.464 34 C CB 0.468 28.183 27.740 -0.042 0.000 2.156 34 C HN 0.458 nan 8.230 nan 0.000 0.476 35 V N 7.157 127.045 119.914 -0.044 0.000 2.394 35 V HA 0.426 4.542 4.120 -0.007 0.000 0.282 35 V C -0.042 176.022 176.094 -0.050 0.000 1.031 35 V CA -0.446 61.835 62.300 -0.031 0.000 0.881 35 V CB 1.300 33.085 31.823 -0.063 0.000 0.982 35 V HN 0.782 nan 8.190 nan 0.000 0.451 36 L N 6.784 127.997 121.223 -0.017 0.000 2.282 36 L HA 0.669 5.005 4.340 -0.007 0.000 0.288 36 L C -0.476 176.382 176.870 -0.022 0.000 1.033 36 L CA 0.203 55.031 54.840 -0.021 0.000 0.807 36 L CB 1.590 43.652 42.059 0.005 0.000 1.209 36 L HN 0.459 nan 8.230 nan 0.000 0.423 37 V N 6.703 126.596 119.914 -0.035 0.000 2.407 37 V HA 0.465 4.581 4.120 -0.007 0.000 0.291 37 V C -0.126 175.955 176.094 -0.022 0.000 1.018 37 V CA -0.539 61.743 62.300 -0.029 0.000 0.842 37 V CB 1.373 33.170 31.823 -0.043 0.000 0.996 37 V HN 0.609 nan 8.190 nan 0.000 0.426 38 L N 3.951 125.168 121.223 -0.011 0.000 2.334 38 L HA 0.718 5.054 4.340 -0.007 0.000 0.273 38 L C -0.245 176.623 176.870 -0.004 0.000 1.013 38 L CA -0.481 54.354 54.840 -0.009 0.000 0.816 38 L CB 2.370 44.425 42.059 -0.006 0.000 1.278 38 L HN 0.645 nan 8.230 nan 0.000 0.431 39 E N 1.216 121.414 120.200 -0.004 0.000 2.248 39 E HA 0.292 4.638 4.350 -0.007 0.000 0.267 39 E C -1.601 175.001 176.600 0.004 0.000 0.877 39 E CA -0.646 55.755 56.400 0.001 0.000 0.759 39 E CB 2.215 31.913 29.700 -0.002 0.000 1.182 39 E HN 0.680 nan 8.360 nan 0.000 0.418 40 D N 1.815 122.222 120.400 0.012 0.000 2.567 40 D HA 0.118 4.754 4.640 -0.007 0.000 0.275 40 D C 0.626 176.935 176.300 0.015 0.000 1.195 40 D CA -0.255 53.754 54.000 0.016 0.000 1.087 40 D CB 0.413 41.231 40.800 0.030 0.000 1.165 40 D HN 0.443 nan 8.370 nan 0.000 0.609 41 E N -0.912 119.299 120.200 0.019 0.000 2.152 41 E HA -0.107 4.239 4.350 -0.007 0.000 0.192 41 E C 1.648 178.257 176.600 0.015 0.000 0.983 41 E CA 1.216 57.625 56.400 0.014 0.000 0.818 41 E CB -0.054 29.655 29.700 0.014 0.000 0.758 41 E HN 0.515 nan 8.360 nan 0.000 0.467 42 S N -0.595 115.118 115.700 0.023 0.000 2.607 42 S HA 0.080 4.546 4.470 -0.007 0.000 0.224 42 S C 1.569 176.180 174.600 0.019 0.000 0.969 42 S CA 0.483 58.695 58.200 0.021 0.000 0.927 42 S CB 0.166 63.385 63.200 0.030 0.000 0.772 42 S HN 0.374 nan 8.310 nan 0.000 0.533 43 G N 0.907 109.717 108.800 0.017 0.000 2.159 43 G HA2 -0.278 3.678 3.960 -0.007 0.000 0.256 43 G HA3 -0.278 3.678 3.960 -0.007 0.000 0.256 43 G C -0.140 174.771 174.900 0.018 0.000 0.977 43 G CA 0.083 45.192 45.100 0.015 0.000 0.652 43 G HN 0.638 nan 8.290 nan 0.000 0.531 44 N N 0.015 118.730 118.700 0.025 0.000 2.513 44 N HA 0.551 5.287 4.740 -0.007 0.000 0.274 44 N C 0.304 175.828 175.510 0.024 0.000 1.189 44 N CA -0.276 52.792 53.050 0.029 0.000 0.975 44 N CB 0.467 38.980 38.487 0.042 0.000 1.157 44 N HN 0.217 nan 8.380 nan 0.000 0.465 45 R N 0.293 120.806 120.500 0.022 0.000 2.670 45 R HA 0.505 4.841 4.340 -0.007 0.000 0.289 45 R C -0.592 175.719 176.300 0.018 0.000 0.965 45 R CA -0.894 55.215 56.100 0.015 0.000 0.899 45 R CB 2.033 32.338 30.300 0.009 0.000 1.173 45 R HN 0.566 nan 8.270 nan 0.000 0.456 46 G N 1.085 109.894 108.800 0.015 0.000 2.542 46 G HA2 0.559 4.514 3.960 -0.007 0.000 0.311 46 G HA3 0.559 4.514 3.960 -0.007 0.000 0.311 46 G C -0.772 174.135 174.900 0.010 0.000 1.298 46 G CA -0.500 44.610 45.100 0.018 0.000 0.973 46 G HN 0.382 nan 8.290 nan 0.000 0.487 47 V N -0.410 119.510 119.914 0.010 0.000 2.914 47 V HA 1.046 5.162 4.120 -0.007 0.000 0.314 47 V C 0.204 176.308 176.094 0.017 0.000 1.084 47 V CA -0.548 61.755 62.300 0.006 0.000 0.963 47 V CB 1.654 33.474 31.823 -0.005 0.000 1.025 47 V HN 1.303 nan 8.190 nan 0.000 0.432 48 G N 1.049 109.865 108.800 0.026 0.000 2.659 48 G HA2 0.677 4.633 3.960 -0.007 0.000 0.296 48 G HA3 0.677 4.633 3.960 -0.007 0.000 0.296 48 G C -1.748 173.195 174.900 0.072 0.000 1.369 48 G CA -0.519 44.610 45.100 0.050 0.000 0.937 48 G HN 1.009 nan 8.290 nan 0.000 0.485 49 E N 0.453 120.728 120.200 0.125 0.000 2.275 49 E HA 0.619 4.965 4.350 -0.007 0.000 0.270 49 E C -0.924 175.840 176.600 0.275 0.000 0.882 49 E CA -0.713 55.793 56.400 0.176 0.000 0.758 49 E CB 2.104 31.926 29.700 0.204 0.000 1.195 49 E HN 0.635 nan 8.360 nan 0.000 0.419 50 I N -0.323 120.379 120.570 0.219 0.000 3.191 50 I HA 0.644 4.810 4.170 -0.007 0.000 0.313 50 I C -2.757 173.409 176.117 0.081 0.000 1.193 50 I CA -3.057 58.384 61.300 0.234 0.000 0.968 50 I CB 1.916 40.062 38.000 0.244 0.000 1.262 50 I HN 0.251 nan 8.210 nan 0.000 0.456 51 P HA 0.139 nan 4.420 nan 0.000 0.271 51 P C -0.828 176.424 177.300 -0.080 0.000 1.233 51 P CA -0.072 62.968 63.100 -0.100 0.000 0.789 51 P CB 0.683 32.226 31.700 -0.263 0.000 0.951 52 S N -0.157 115.520 115.700 -0.038 0.000 2.568 52 S HA 0.784 5.249 4.470 -0.007 0.000 0.293 52 S C -0.827 173.785 174.600 0.020 0.000 1.089 52 S CA -0.231 57.965 58.200 -0.006 0.000 0.945 52 S CB 0.463 63.661 63.200 -0.004 0.000 1.077 52 S HN 0.576 nan 8.310 nan 0.000 0.485 53 S N 1.879 117.605 115.700 0.043 0.000 2.727 53 S HA 0.445 4.911 4.470 -0.007 0.000 0.278 53 S C 0.431 175.075 174.600 0.075 0.000 1.186 53 S CA -0.678 57.563 58.200 0.068 0.000 0.836 53 S CB 1.011 64.251 63.200 0.067 0.000 1.186 53 S HN 0.692 nan 8.310 nan 0.000 0.499 54 E N 0.257 120.503 120.200 0.077 0.000 2.107 54 E HA 0.020 4.366 4.350 -0.007 0.000 0.191 54 E C 1.918 178.553 176.600 0.058 0.000 0.982 54 E CA 1.183 57.624 56.400 0.069 0.000 0.809 54 E CB -0.874 28.864 29.700 0.062 0.000 0.756 54 E HN 0.785 nan 8.360 nan 0.000 0.459 55 G N 1.404 110.240 108.800 0.060 0.000 2.446 55 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.217 55 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.217 55 G C 1.573 176.512 174.900 0.064 0.000 1.168 55 G CA 0.809 45.945 45.100 0.060 0.000 0.771 55 G HN 0.207 nan 8.290 nan 0.000 0.551 56 I N 0.421 121.034 120.570 0.072 0.000 2.179 56 I HA -0.151 4.014 4.170 -0.007 0.000 0.242 56 I C 2.751 178.899 176.117 0.052 0.000 1.088 56 I CA 0.726 62.071 61.300 0.076 0.000 1.357 56 I CB -0.174 37.869 38.000 0.072 0.000 1.051 56 I HN 0.132 nan 8.210 nan 0.000 0.409 57 L N 0.289 121.535 121.223 0.038 0.000 2.042 57 L HA -0.243 4.093 4.340 -0.007 0.000 0.210 57 L C 2.205 179.091 176.870 0.027 0.000 1.076 57 L CA 1.366 56.219 54.840 0.022 0.000 0.749 57 L CB -0.799 41.273 42.059 0.022 0.000 0.893 57 L HN 0.326 nan 8.230 nan 0.000 0.432 58 N N 0.358 119.079 118.700 0.035 0.000 2.244 58 N HA -0.117 4.619 4.740 -0.007 0.000 0.183 58 N C 1.825 177.353 175.510 0.031 0.000 1.016 58 N CA 1.371 54.440 53.050 0.031 0.000 0.866 58 N CB -0.558 37.949 38.487 0.033 0.000 0.980 58 N HN 0.323 nan 8.380 nan 0.000 0.430 59 G N 0.571 109.395 108.800 0.039 0.000 2.403 59 G HA2 -0.113 3.842 3.960 -0.007 0.000 0.216 59 G HA3 -0.113 3.842 3.960 -0.007 0.000 0.216 59 G C 1.607 176.528 174.900 0.035 0.000 1.154 59 G CA 0.238 45.363 45.100 0.041 0.000 0.784 59 G HN 0.209 nan 8.290 nan 0.000 0.538 60 L N 0.270 121.513 121.223 0.033 0.000 1.994 60 L HA -0.062 4.274 4.340 -0.007 0.000 0.208 60 L C 2.976 179.855 176.870 0.014 0.000 1.071 60 L CA 1.167 56.022 54.840 0.024 0.000 0.745 60 L CB -0.283 41.786 42.059 0.018 0.000 0.892 60 L HN 0.134 nan 8.230 nan 0.000 0.431 61 E N 0.135 120.342 120.200 0.012 0.000 2.110 61 E HA -0.266 4.080 4.350 -0.007 0.000 0.193 61 E C 2.087 178.693 176.600 0.010 0.000 0.988 61 E CA 1.040 57.445 56.400 0.008 0.000 0.804 61 E CB -0.189 29.517 29.700 0.009 0.000 0.745 61 E HN 0.393 nan 8.360 nan 0.000 0.458 62 K N 0.264 120.672 120.400 0.014 0.000 2.113 62 K HA -0.137 4.178 4.320 -0.007 0.000 0.208 62 K C 1.889 178.495 176.600 0.011 0.000 1.047 62 K CA 1.440 57.735 56.287 0.014 0.000 0.928 62 K CB -0.036 32.475 32.500 0.018 0.000 0.716 62 K HN 0.126 nan 8.250 nan 0.000 0.446 63 C N 0.062 119.369 119.300 0.012 0.000 2.618 63 C HA 0.147 4.602 4.460 -0.007 0.000 0.264 63 C C 2.283 177.274 174.990 0.002 0.000 1.334 63 C CA -0.413 58.610 59.018 0.008 0.000 1.731 63 C CB -0.837 26.912 27.740 0.014 0.000 1.852 63 C HN 0.509 nan 8.230 nan 0.000 0.566 64 R N 2.321 122.822 120.500 0.001 0.000 2.113 64 R HA -0.200 4.136 4.340 -0.007 0.000 0.244 64 R C 2.145 178.441 176.300 -0.007 0.000 1.142 64 R CA 2.472 58.570 56.100 -0.003 0.000 0.953 64 R CB -0.320 29.978 30.300 -0.003 0.000 0.860 64 R HN 0.619 nan 8.270 nan 0.000 0.438 65 S N -0.167 115.529 115.700 -0.006 0.000 2.489 65 S HA -0.023 4.443 4.470 -0.007 0.000 0.228 65 S C 1.985 176.577 174.600 -0.012 0.000 0.995 65 S CA 0.551 58.745 58.200 -0.008 0.000 0.934 65 S CB -0.133 63.063 63.200 -0.006 0.000 0.771 65 S HN 0.367 nan 8.310 nan 0.000 0.522 66 L N 0.752 121.968 121.223 -0.013 0.000 2.240 66 L HA 0.064 4.400 4.340 -0.007 0.000 0.211 66 L C 2.369 179.223 176.870 -0.026 0.000 1.106 66 L CA 0.531 55.359 54.840 -0.019 0.000 0.793 66 L CB -0.279 41.770 42.059 -0.016 0.000 0.927 66 L HN 0.260 nan 8.230 nan 0.000 0.446 67 V N -1.279 118.621 119.914 -0.022 0.000 2.426 67 V HA -0.066 4.050 4.120 -0.007 0.000 0.242 67 V C 0.862 176.939 176.094 -0.028 0.000 1.036 67 V CA 0.502 62.786 62.300 -0.028 0.000 1.044 67 V CB -0.249 31.563 31.823 -0.019 0.000 0.688 67 V HN 0.303 nan 8.190 nan 0.000 0.462 68 E N 0.576 120.764 120.200 -0.020 0.000 2.417 68 E HA 0.340 4.686 4.350 -0.007 0.000 0.261 68 E C 1.188 177.777 176.600 -0.020 0.000 1.000 68 E CA 0.761 57.151 56.400 -0.018 0.000 0.919 68 E CB 0.397 30.089 29.700 -0.014 0.000 0.955 68 E HN 0.494 nan 8.360 nan 0.000 0.455 69 G N 2.425 111.214 108.800 -0.020 0.000 2.199 69 G HA2 -0.336 3.620 3.960 -0.007 0.000 0.254 69 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.254 69 G C 0.413 175.296 174.900 -0.028 0.000 0.982 69 G CA -0.039 45.049 45.100 -0.020 0.000 0.632 69 G HN 0.788 nan 8.290 nan 0.000 0.529 70 A N 0.599 123.395 122.820 -0.039 0.000 2.425 70 A HA 0.651 4.967 4.320 -0.007 0.000 0.249 70 A C 0.855 178.399 177.584 -0.067 0.000 1.084 70 A CA -0.013 51.989 52.037 -0.059 0.000 0.781 70 A CB 0.251 19.207 19.000 -0.074 0.000 1.019 70 A HN 0.498 nan 8.150 nan 0.000 0.490 71 R N 1.566 122.016 120.500 -0.082 0.000 2.438 71 R HA 0.167 4.503 4.340 -0.007 0.000 0.287 71 R C 1.388 177.573 176.300 -0.190 0.000 1.077 71 R CA 0.274 56.321 56.100 -0.089 0.000 1.034 71 R CB 0.843 31.103 30.300 -0.066 0.000 0.993 71 R HN 0.750 nan 8.270 nan 0.000 0.459 72 V N 1.079 120.887 119.914 -0.177 0.000 2.626 72 V HA -0.227 3.889 4.120 -0.007 0.000 0.252 72 V C 1.715 177.374 176.094 -0.726 0.000 1.067 72 V CA 1.858 63.987 62.300 -0.284 0.000 1.081 72 V CB -0.633 31.134 31.823 -0.094 0.000 0.686 72 V HN 0.837 nan 8.190 nan 0.000 0.468 73 N N 0.475 118.606 118.700 -0.948 0.000 2.459 73 N HA -0.150 4.586 4.740 -0.007 0.000 0.181 73 N C 1.201 176.050 175.510 -1.102 0.000 1.046 73 N CA 1.184 53.211 53.050 -1.705 0.000 0.904 73 N CB -0.397 37.145 38.487 -1.574 0.000 0.964 73 N HN 0.586 nan 8.380 nan 0.000 0.444 74 E N 1.070 120.884 120.200 -0.644 0.000 2.368 74 E HA 0.027 4.373 4.350 -0.007 0.000 0.188 74 E C 1.404 177.779 176.600 -0.376 0.000 1.061 74 E CA -0.285 55.867 56.400 -0.412 0.000 0.933 74 E CB 0.157 29.707 29.700 -0.250 0.000 1.091 74 E HN 0.195 nan 8.360 nan 0.000 0.458 75 V N 1.198 120.797 119.914 -0.525 0.000 2.282 75 V HA -0.354 3.761 4.120 -0.007 0.000 0.249 75 V C 1.906 177.841 176.094 -0.264 0.000 1.057 75 V CA 2.049 64.095 62.300 -0.423 0.000 1.032 75 V CB -0.048 31.392 31.823 -0.639 0.000 0.645 75 V HN 0.220 nan 8.190 nan 0.000 0.447 76 K N -0.632 119.622 120.400 -0.242 0.000 2.097 76 K HA -0.219 4.096 4.320 -0.007 0.000 0.206 76 K C 2.320 178.874 176.600 -0.077 0.000 1.049 76 K CA 1.864 58.093 56.287 -0.097 0.000 0.933 76 K CB -0.269 32.200 32.500 -0.052 0.000 0.717 76 K HN 0.656 nan 8.250 nan 0.000 0.442 77 Q N 1.065 120.799 119.800 -0.110 0.000 2.046 77 Q HA -0.145 4.190 4.340 -0.007 0.000 0.200 77 Q C 2.110 178.068 176.000 -0.069 0.000 0.975 77 Q CA 1.433 57.187 55.803 -0.082 0.000 0.836 77 Q CB 0.046 28.727 28.738 -0.095 0.000 0.896 77 Q HN 0.106 nan 8.270 nan 0.000 0.428 78 V N 1.757 121.616 119.914 -0.092 0.000 2.231 78 V HA -0.342 3.774 4.120 -0.007 0.000 0.250 78 V C 2.552 178.622 176.094 -0.039 0.000 1.058 78 V CA 2.042 64.300 62.300 -0.071 0.000 1.022 78 V CB -0.784 30.983 31.823 -0.093 0.000 0.640 78 V HN 0.399 nan 8.190 nan 0.000 0.445 79 L N -0.189 121.015 121.223 -0.031 0.000 2.043 79 L HA -0.204 4.132 4.340 -0.007 0.000 0.212 79 L C 2.621 179.499 176.870 0.013 0.000 1.075 79 L CA 1.837 56.683 54.840 0.009 0.000 0.752 79 L CB -0.746 41.338 42.059 0.043 0.000 0.891 79 L HN 0.306 nan 8.230 nan 0.000 0.432 80 S N -0.513 115.187 115.700 0.001 0.000 2.368 80 S HA -0.152 4.314 4.470 -0.007 0.000 0.225 80 S C 2.072 176.671 174.600 -0.001 0.000 1.030 80 S CA 1.206 59.407 58.200 0.002 0.000 0.999 80 S CB -0.168 63.028 63.200 -0.008 0.000 0.844 80 S HN 0.371 nan 8.310 nan 0.000 0.459 81 R N 0.986 121.480 120.500 -0.010 0.000 2.090 81 R HA 0.085 4.421 4.340 -0.007 0.000 0.228 81 R C 2.560 178.860 176.300 -0.001 0.000 1.110 81 R CA 1.095 57.190 56.100 -0.008 0.000 0.973 81 R CB -0.418 29.872 30.300 -0.017 0.000 0.869 81 R HN 0.381 nan 8.270 nan 0.000 0.440 82 A N 1.233 124.054 122.820 0.002 0.000 1.933 82 A HA -0.169 4.147 4.320 -0.007 0.000 0.218 82 A C 2.054 179.650 177.584 0.019 0.000 1.175 82 A CA 1.188 53.232 52.037 0.011 0.000 0.628 82 A CB -0.318 18.692 19.000 0.016 0.000 0.814 82 A HN 0.199 nan 8.150 nan 0.000 0.444 83 R N -0.928 119.585 120.500 0.021 0.000 2.070 83 R HA -0.101 4.235 4.340 -0.007 0.000 0.233 83 R C 2.457 178.768 176.300 0.018 0.000 1.137 83 R CA 1.229 57.344 56.100 0.025 0.000 0.945 83 R CB -0.775 29.542 30.300 0.030 0.000 0.845 83 R HN 0.526 nan 8.270 nan 0.000 0.430 84 G N 1.414 110.222 108.800 0.012 0.000 2.469 84 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.219 84 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.219 84 G C 1.328 176.233 174.900 0.009 0.000 1.150 84 G CA 0.691 45.796 45.100 0.009 0.000 0.763 84 G HN 0.202 nan 8.290 nan 0.000 0.561 85 L N 0.095 121.324 121.223 0.009 0.000 2.109 85 L HA 0.222 4.557 4.340 -0.007 0.000 0.207 85 L C 2.535 179.413 176.870 0.014 0.000 1.086 85 L CA 1.277 56.123 54.840 0.010 0.000 0.760 85 L CB -0.333 41.731 42.059 0.008 0.000 0.910 85 L HN 0.198 nan 8.230 nan 0.000 0.437 86 L N -0.582 120.652 121.223 0.018 0.000 2.313 86 L HA 0.008 4.344 4.340 -0.007 0.000 0.214 86 L C 2.441 179.322 176.870 0.019 0.000 1.119 86 L CA 0.781 55.634 54.840 0.022 0.000 0.809 86 L CB -0.630 41.446 42.059 0.028 0.000 0.933 86 L HN 0.328 nan 8.230 nan 0.000 0.449 87 A N -0.784 122.046 122.820 0.016 0.000 2.168 87 A HA -0.137 4.178 4.320 -0.007 0.000 0.215 87 A C 2.144 179.735 177.584 0.012 0.000 1.152 87 A CA 0.694 52.739 52.037 0.014 0.000 0.716 87 A CB -0.228 18.780 19.000 0.014 0.000 0.794 87 A HN 0.450 nan 8.150 nan 0.000 0.465 88 Q N -0.564 119.243 119.800 0.012 0.000 2.124 88 Q HA -0.113 4.222 4.340 -0.007 0.000 0.202 88 Q C 1.833 177.839 176.000 0.011 0.000 0.977 88 Q CA 1.104 56.913 55.803 0.010 0.000 0.850 88 Q CB -0.353 28.391 28.738 0.009 0.000 0.901 88 Q HN 0.657 nan 8.270 nan 0.000 0.429 89 G N 0.220 109.027 108.800 0.013 0.000 2.990 89 G HA2 0.295 4.250 3.960 -0.007 0.000 0.206 89 G HA3 0.295 4.250 3.960 -0.007 0.000 0.206 89 G C 0.542 175.449 174.900 0.011 0.000 1.169 89 G CA 0.296 45.404 45.100 0.013 0.000 0.819 89 G HN 0.499 nan 8.290 nan 0.000 0.517 90 G N 0.189 108.995 108.800 0.010 0.000 2.681 90 G HA2 -0.052 3.904 3.960 -0.007 0.000 0.220 90 G HA3 -0.052 3.904 3.960 -0.007 0.000 0.220 90 G C -2.450 172.454 174.900 0.007 0.000 1.353 90 G CA -0.349 44.756 45.100 0.008 0.000 0.872 90 G HN 0.450 nan 8.290 nan 0.000 0.557 91 P HA 0.614 nan 4.420 nan 0.000 0.282 91 P C -0.660 176.637 177.300 -0.005 0.000 1.259 91 P CA -0.298 62.801 63.100 -0.001 0.000 0.826 91 P CB 1.558 33.258 31.700 0.000 0.000 1.064 92 E N -0.008 120.183 120.200 -0.015 0.000 2.277 92 E HA 0.388 4.734 4.350 -0.007 0.000 0.266 92 E C -0.796 175.781 176.600 -0.038 0.000 0.901 92 E CA -0.696 55.693 56.400 -0.019 0.000 0.782 92 E CB 1.916 31.608 29.700 -0.013 0.000 1.228 92 E HN 0.400 nan 8.360 nan 0.000 0.424 93 E N 1.215 121.392 120.200 -0.038 0.000 2.191 93 E HA 0.214 4.559 4.350 -0.007 0.000 0.274 93 E C 0.448 177.002 176.600 -0.077 0.000 0.948 93 E CA -0.460 55.905 56.400 -0.058 0.000 0.802 93 E CB 1.793 31.465 29.700 -0.045 0.000 1.137 93 E HN 0.354 nan 8.360 nan 0.000 0.397 94 R N 2.391 122.820 120.500 -0.117 0.000 2.081 94 R HA -0.082 4.254 4.340 -0.007 0.000 0.235 94 R C 0.713 176.929 176.300 -0.141 0.000 1.131 94 R CA 1.597 57.602 56.100 -0.159 0.000 0.960 94 R CB -0.241 29.923 30.300 -0.227 0.000 0.856 94 R HN 0.825 nan 8.270 nan 0.000 0.436 95 G N -0.505 108.227 108.800 -0.114 0.000 2.660 95 G HA2 -0.229 3.727 3.960 -0.007 0.000 0.215 95 G HA3 -0.229 3.727 3.960 -0.007 0.000 0.215 95 G C -0.173 174.664 174.900 -0.105 0.000 1.345 95 G CA -0.078 44.960 45.100 -0.103 0.000 0.877 95 G HN 0.268 nan 8.290 nan 0.000 0.549 96 R N 0.198 120.655 120.500 -0.071 0.000 2.397 96 R HA 0.162 4.498 4.340 -0.007 0.000 0.241 96 R C 1.164 177.489 176.300 0.042 0.000 0.914 96 R CA 0.268 56.388 56.100 0.033 0.000 1.071 96 R CB 0.060 30.460 30.300 0.167 0.000 1.116 96 R HN 0.653 nan 8.270 nan 0.000 0.524 97 Q N 0.230 119.849 119.800 -0.302 0.000 2.471 97 Q HA 0.041 4.376 4.340 -0.007 0.000 0.223 97 Q C 1.386 177.175 176.000 -0.351 0.000 1.045 97 Q CA 0.480 55.920 55.803 -0.606 0.000 0.956 97 Q CB 0.441 28.347 28.738 -1.387 0.000 1.249 97 Q HN 0.151 nan 8.270 nan 0.000 0.549 98 T N -2.336 112.103 114.554 -0.193 0.000 2.881 98 T HA -0.063 4.283 4.350 -0.007 0.000 0.270 98 T C 0.814 175.590 174.700 0.128 0.000 1.068 98 T CA 0.903 63.050 62.100 0.079 0.000 1.131 98 T CB -0.326 68.710 68.868 0.280 0.000 0.871 98 T HN 0.452 nan 8.240 nan 0.000 0.479 99 F N -0.064 119.918 119.950 0.053 0.000 2.497 99 F HA 0.744 5.267 4.527 -0.008 0.000 0.331 99 F C -0.263 175.531 175.800 -0.011 0.000 1.060 99 F CA -2.076 55.964 58.000 0.067 0.000 0.989 99 F CB 0.675 39.712 39.000 0.062 0.000 1.245 99 F HN -0.237 nan 8.300 nan 0.000 0.486 100 D N 1.512 122.022 120.400 0.183 0.000 2.249 100 D HA 0.250 4.886 4.640 -0.007 0.000 0.246 100 D C 0.311 176.713 176.300 0.169 0.000 1.114 100 D CA -0.095 53.923 54.000 0.032 0.000 0.854 100 D CB 1.547 42.335 40.800 -0.020 0.000 1.132 100 D HN 0.712 nan 8.370 nan 0.000 0.461 101 L N 3.117 124.367 121.223 0.045 0.000 2.592 101 L HA 0.177 4.513 4.340 -0.007 0.000 0.227 101 L C 1.428 178.366 176.870 0.112 0.000 1.127 101 L CA -0.058 54.836 54.840 0.090 0.000 0.884 101 L CB 0.086 42.148 42.059 0.005 0.000 1.065 101 L HN 0.100 nan 8.230 nan 0.000 0.457 102 R N -0.845 119.726 120.500 0.117 0.000 2.774 102 R HA 0.163 4.499 4.340 -0.007 0.000 0.269 102 R C 0.735 177.174 176.300 0.231 0.000 1.068 102 R CA -0.264 55.891 56.100 0.092 0.000 1.180 102 R CB 1.238 31.517 30.300 -0.036 0.000 1.077 102 R HN -0.129 nan 8.270 nan 0.000 0.513 103 V N 0.313 120.317 119.914 0.150 0.000 2.950 103 V HA 0.007 4.123 4.120 -0.007 0.000 0.231 103 V C 1.745 177.923 176.094 0.141 0.000 1.205 103 V CA 1.471 63.881 62.300 0.184 0.000 1.239 103 V CB -0.035 31.854 31.823 0.109 0.000 1.050 103 V HN 0.930 nan 8.190 nan 0.000 0.498 104 A N 0.974 123.832 122.820 0.064 0.000 1.902 104 A HA -0.154 4.162 4.320 -0.007 0.000 0.217 104 A C 2.295 179.900 177.584 0.034 0.000 1.181 104 A CA 2.348 54.413 52.037 0.047 0.000 0.623 104 A CB -0.782 18.235 19.000 0.027 0.000 0.818 104 A HN 0.657 nan 8.150 nan 0.000 0.443 105 V N -2.200 117.694 119.914 -0.033 0.000 2.407 105 V HA -0.315 3.801 4.120 -0.007 0.000 0.248 105 V C 2.121 178.203 176.094 -0.020 0.000 1.055 105 V CA 2.484 64.747 62.300 -0.063 0.000 1.049 105 V CB -1.716 30.020 31.823 -0.145 0.000 0.662 105 V HN 0.690 nan 8.190 nan 0.000 0.455 106 H N 0.315 119.466 119.070 0.136 0.000 2.326 106 H HA -0.029 4.522 4.556 -0.007 0.000 0.301 106 H C 2.424 177.824 175.328 0.119 0.000 1.081 106 H CA 1.848 57.989 56.048 0.155 0.000 1.334 106 H CB -0.299 29.558 29.762 0.159 0.000 1.385 106 H HN 0.298 nan 8.280 nan 0.000 0.504 107 V N 0.989 121.032 119.914 0.215 0.000 2.282 107 V HA -0.288 3.828 4.120 -0.007 0.000 0.249 107 V C 2.288 178.446 176.094 0.106 0.000 1.057 107 V CA 2.039 64.419 62.300 0.134 0.000 1.032 107 V CB -0.549 31.333 31.823 0.099 0.000 0.645 107 V HN 0.378 nan 8.190 nan 0.000 0.447 108 I N -0.110 120.518 120.570 0.096 0.000 2.226 108 I HA -0.233 3.933 4.170 -0.007 0.000 0.245 108 I C 2.515 178.690 176.117 0.096 0.000 1.100 108 I CA 1.912 63.262 61.300 0.083 0.000 1.374 108 I CB -0.742 37.302 38.000 0.075 0.000 1.057 108 I HN 0.315 nan 8.210 nan 0.000 0.413 109 T N 0.762 115.382 114.554 0.110 0.000 2.746 109 T HA -0.156 4.190 4.350 -0.007 0.000 0.267 109 T C 2.110 176.868 174.700 0.097 0.000 1.039 109 T CA 1.391 63.551 62.100 0.100 0.000 1.142 109 T CB -0.389 68.545 68.868 0.110 0.000 0.866 109 T HN 0.474 nan 8.240 nan 0.000 0.444 110 A N 1.469 124.360 122.820 0.117 0.000 1.865 110 A HA -0.072 4.244 4.320 -0.007 0.000 0.217 110 A C 2.308 179.937 177.584 0.074 0.000 1.191 110 A CA 1.467 53.562 52.037 0.097 0.000 0.623 110 A CB -0.899 18.158 19.000 0.095 0.000 0.826 110 A HN 0.521 nan 8.150 nan 0.000 0.444 111 I N -0.595 120.016 120.570 0.069 0.000 2.163 111 I HA -0.285 3.881 4.170 -0.007 0.000 0.243 111 I C 2.602 178.763 176.117 0.073 0.000 1.085 111 I CA 1.852 63.184 61.300 0.053 0.000 1.347 111 I CB -0.458 37.567 38.000 0.041 0.000 1.044 111 I HN 0.582 nan 8.210 nan 0.000 0.408 112 E N 0.753 121.020 120.200 0.110 0.000 2.049 112 E HA -0.299 4.047 4.350 -0.007 0.000 0.198 112 E C 2.298 179.053 176.600 0.259 0.000 1.007 112 E CA 2.002 58.525 56.400 0.204 0.000 0.809 112 E CB -0.070 29.745 29.700 0.191 0.000 0.749 112 E HN 0.343 nan 8.360 nan 0.000 0.450 113 S N -0.348 115.438 115.700 0.143 0.000 2.353 113 S HA -0.171 4.294 4.470 -0.007 0.000 0.222 113 S C 2.061 176.721 174.600 0.101 0.000 1.035 113 S CA 1.526 59.786 58.200 0.100 0.000 1.025 113 S CB -0.397 62.826 63.200 0.039 0.000 0.902 113 S HN 0.456 nan 8.310 nan 0.000 0.440 114 A N 0.890 123.754 122.820 0.073 0.000 1.972 114 A HA 0.088 4.404 4.320 -0.007 0.000 0.219 114 A C 2.223 179.834 177.584 0.045 0.000 1.169 114 A CA 1.303 53.368 52.037 0.046 0.000 0.635 114 A CB -0.612 18.405 19.000 0.027 0.000 0.810 114 A HN 0.583 nan 8.150 nan 0.000 0.446 115 L N -2.564 118.686 121.223 0.044 0.000 2.162 115 L HA -0.018 4.318 4.340 -0.007 0.000 0.205 115 L C 2.336 179.194 176.870 -0.020 0.000 1.086 115 L CA 0.756 55.581 54.840 -0.025 0.000 0.778 115 L CB -0.387 41.610 42.059 -0.104 0.000 0.928 115 L HN 0.361 nan 8.230 nan 0.000 0.446 116 F N 0.451 120.424 119.950 0.038 0.000 2.216 116 F HA -0.243 4.280 4.527 -0.007 0.000 0.300 116 F C 2.343 178.154 175.800 0.019 0.000 1.085 116 F CA 1.548 59.583 58.000 0.059 0.000 1.326 116 F CB -0.309 38.697 39.000 0.010 0.000 1.027 116 F HN 0.152 nan 8.300 nan 0.000 0.497 117 D N 0.455 120.948 120.400 0.155 0.000 2.092 117 D HA -0.184 4.452 4.640 -0.007 0.000 0.193 117 D C 2.259 178.600 176.300 0.069 0.000 0.994 117 D CA 1.474 55.511 54.000 0.062 0.000 0.828 117 D CB -0.277 40.543 40.800 0.033 0.000 0.963 117 D HN 0.221 nan 8.370 nan 0.000 0.450 118 L N -0.573 120.696 121.223 0.077 0.000 2.056 118 L HA -0.112 4.224 4.340 -0.007 0.000 0.207 118 L C 2.419 179.380 176.870 0.152 0.000 1.078 118 L CA 0.541 55.433 54.840 0.087 0.000 0.749 118 L CB -0.415 41.679 42.059 0.058 0.000 0.901 118 L HN 0.052 nan 8.230 nan 0.000 0.433 119 F N 1.200 121.109 119.950 -0.068 0.000 2.146 119 F HA -0.074 4.449 4.527 -0.007 0.000 0.298 119 F C 2.225 178.012 175.800 -0.022 0.000 1.096 119 F CA 1.225 59.157 58.000 -0.115 0.000 1.275 119 F CB -1.016 37.815 39.000 -0.282 0.000 1.008 119 F HN -0.015 nan 8.300 nan 0.000 0.480 120 G N -0.345 108.456 108.800 0.001 0.000 2.440 120 G HA2 -0.293 3.663 3.960 -0.007 0.000 0.218 120 G HA3 -0.293 3.663 3.960 -0.007 0.000 0.218 120 G C 1.566 176.457 174.900 -0.015 0.000 1.154 120 G CA 0.867 45.929 45.100 -0.064 0.000 0.767 120 G HN 0.464 nan 8.290 nan 0.000 0.552 121 Q N 0.055 119.878 119.800 0.040 0.000 2.079 121 Q HA 0.071 4.406 4.340 -0.007 0.000 0.200 121 Q C 3.034 179.080 176.000 0.076 0.000 0.974 121 Q CA 1.130 56.964 55.803 0.053 0.000 0.840 121 Q CB -0.260 28.514 28.738 0.059 0.000 0.898 121 Q HN 0.474 nan 8.270 nan 0.000 0.430 122 A N 0.699 123.603 122.820 0.140 0.000 1.978 122 A HA -0.146 4.169 4.320 -0.007 0.000 0.220 122 A C 1.909 179.603 177.584 0.183 0.000 1.170 122 A CA 1.144 53.314 52.037 0.222 0.000 0.636 122 A CB -0.457 18.828 19.000 0.476 0.000 0.810 122 A HN 0.305 nan 8.150 nan 0.000 0.448 123 L N -1.544 119.728 121.223 0.082 0.000 2.509 123 L HA 0.171 4.506 4.340 -0.007 0.000 0.222 123 L C 1.629 178.494 176.870 -0.009 0.000 1.123 123 L CA 0.490 55.334 54.840 0.006 0.000 0.856 123 L CB -0.306 41.621 42.059 -0.220 0.000 0.985 123 L HN 0.579 nan 8.230 nan 0.000 0.456 124 G N 1.118 109.918 108.800 0.001 0.000 2.221 124 G HA2 -0.303 3.653 3.960 -0.007 0.000 0.265 124 G HA3 -0.303 3.653 3.960 -0.007 0.000 0.265 124 G C 0.038 174.931 174.900 -0.012 0.000 1.041 124 G CA 0.294 45.395 45.100 0.001 0.000 0.807 124 G HN 0.299 nan 8.290 nan 0.000 0.502 125 M N -0.249 119.332 119.600 -0.032 0.000 2.465 125 M HA 0.422 4.897 4.480 -0.007 0.000 0.316 125 M C -2.564 173.732 176.300 -0.006 0.000 1.121 125 M CA -2.274 53.007 55.300 -0.032 0.000 0.934 125 M CB 2.332 34.887 32.600 -0.075 0.000 1.692 125 M HN -0.148 nan 8.290 nan 0.000 0.444 126 P HA 0.064 nan 4.420 nan 0.000 0.272 126 P C 0.727 178.053 177.300 0.044 0.000 1.223 126 P CA -0.357 62.798 63.100 0.092 0.000 0.784 126 P CB 0.653 32.457 31.700 0.173 0.000 0.923 127 V N 2.564 122.422 119.914 -0.095 0.000 2.282 127 V HA -0.329 3.786 4.120 -0.007 0.000 0.249 127 V C 2.396 178.492 176.094 0.002 0.000 1.057 127 V CA 2.811 65.027 62.300 -0.140 0.000 1.032 127 V CB -1.655 29.925 31.823 -0.406 0.000 0.645 127 V HN 0.691 nan 8.190 nan 0.000 0.447 128 A N 0.105 123.092 122.820 0.279 0.000 1.997 128 A HA -0.312 4.004 4.320 -0.007 0.000 0.221 128 A C 1.803 179.401 177.584 0.023 0.000 1.172 128 A CA 2.450 54.572 52.037 0.143 0.000 0.645 128 A CB -0.686 18.392 19.000 0.131 0.000 0.813 128 A HN 0.618 nan 8.150 nan 0.000 0.454 129 D N -0.693 119.726 120.400 0.032 0.000 2.347 129 D HA 0.080 4.716 4.640 -0.007 0.000 0.213 129 D C 1.494 177.785 176.300 -0.015 0.000 0.985 129 D CA 0.420 54.420 54.000 -0.000 0.000 0.879 129 D CB -0.023 40.778 40.800 0.002 0.000 0.919 129 D HN 0.483 nan 8.370 nan 0.000 0.526 130 L N -0.295 120.922 121.223 -0.011 0.000 2.477 130 L HA 0.188 4.524 4.340 -0.007 0.000 0.220 130 L C 0.501 177.365 176.870 -0.010 0.000 1.106 130 L CA 0.138 54.996 54.840 0.030 0.000 0.851 130 L CB 0.071 42.231 42.059 0.169 0.000 0.994 130 L HN -0.035 nan 8.230 nan 0.000 0.462 131 L N -0.227 120.928 121.223 -0.113 0.000 2.357 131 L HA 0.592 4.928 4.340 -0.007 0.000 0.273 131 L C 0.895 177.676 176.870 -0.148 0.000 1.080 131 L CA -0.175 54.551 54.840 -0.190 0.000 0.803 131 L CB 1.004 42.914 42.059 -0.249 0.000 1.174 131 L HN 0.185 nan 8.230 nan 0.000 0.443 132 G N 1.695 110.397 108.800 -0.164 0.000 2.804 132 G HA2 -0.271 3.684 3.960 -0.007 0.000 0.230 132 G HA3 -0.271 3.684 3.960 -0.007 0.000 0.230 132 G C 0.181 174.915 174.900 -0.277 0.000 1.386 132 G CA 0.163 45.139 45.100 -0.206 0.000 0.875 132 G HN 0.719 nan 8.290 nan 0.000 0.557 133 Q N -1.132 118.352 119.800 -0.527 0.000 2.230 133 Q HA 0.034 4.370 4.340 -0.007 0.000 0.202 133 Q C 1.764 177.392 176.000 -0.619 0.000 0.963 133 Q CA 1.879 57.254 55.803 -0.713 0.000 0.866 133 Q CB 0.104 28.125 28.738 -1.195 0.000 0.931 133 Q HN 0.680 nan 8.270 nan 0.000 0.452 134 Y N -0.876 119.381 120.300 -0.071 0.000 2.467 134 Y HA 0.316 4.862 4.550 -0.007 0.000 0.250 134 Y C 1.387 177.246 175.900 -0.069 0.000 1.155 134 Y CA 0.027 58.086 58.100 -0.069 0.000 1.249 134 Y CB 0.000 38.411 38.460 -0.082 0.000 1.146 134 Y HN 0.104 nan 8.280 nan 0.000 0.524 135 G N 1.538 110.337 108.800 -0.000 0.000 2.581 135 G HA2 -0.394 3.562 3.960 -0.007 0.000 0.291 135 G HA3 -0.394 3.562 3.960 -0.007 0.000 0.291 135 G C 0.116 175.009 174.900 -0.011 0.000 1.277 135 G CA 0.067 45.158 45.100 -0.015 0.000 0.959 135 G HN 0.463 nan 8.290 nan 0.000 0.554 136 R N 0.605 121.095 120.500 -0.016 0.000 2.502 136 R HA 0.186 4.522 4.340 -0.007 0.000 0.292 136 R C 0.880 177.160 176.300 -0.032 0.000 0.998 136 R CA 0.747 56.829 56.100 -0.030 0.000 1.056 136 R CB 0.182 30.467 30.300 -0.025 0.000 0.939 136 R HN 0.519 nan 8.270 nan 0.000 0.411 137 Q N 3.966 123.732 119.800 -0.056 0.000 2.164 137 Q HA 0.114 4.450 4.340 -0.007 0.000 0.226 137 Q C -0.388 175.571 176.000 -0.068 0.000 0.813 137 Q CA 0.351 56.116 55.803 -0.063 0.000 0.978 137 Q CB 0.894 29.582 28.738 -0.083 0.000 1.149 137 Q HN 0.710 nan 8.270 nan 0.000 0.489 138 R N -1.397 119.061 120.500 -0.070 0.000 2.664 138 R HA 0.386 4.722 4.340 -0.007 0.000 0.266 138 R C -1.075 175.182 176.300 -0.073 0.000 1.046 138 R CA -0.532 55.528 56.100 -0.067 0.000 0.885 138 R CB 0.446 30.706 30.300 -0.067 0.000 1.254 138 R HN -0.348 nan 8.270 nan 0.000 0.465 139 D N 0.541 120.900 120.400 -0.068 0.000 2.379 139 D HA 0.036 4.672 4.640 -0.007 0.000 0.208 139 D C -0.347 175.900 176.300 -0.088 0.000 1.065 139 D CA 0.737 54.689 54.000 -0.080 0.000 0.848 139 D CB 0.663 41.421 40.800 -0.069 0.000 0.949 139 D HN 0.596 nan 8.370 nan 0.000 0.509 140 E N -0.639 119.519 120.200 -0.069 0.000 2.343 140 E HA 0.581 4.927 4.350 -0.007 0.000 0.270 140 E C -1.136 175.441 176.600 -0.038 0.000 0.895 140 E CA -0.979 55.386 56.400 -0.058 0.000 0.767 140 E CB 2.614 32.287 29.700 -0.044 0.000 1.248 140 E HN -0.315 nan 8.360 nan 0.000 0.440 141 V N 1.925 121.828 119.914 -0.019 0.000 2.482 141 V HA 0.198 4.314 4.120 -0.007 0.000 0.295 141 V C -0.477 175.639 176.094 0.037 0.000 1.026 141 V CA -0.841 61.469 62.300 0.016 0.000 0.856 141 V CB 1.435 33.277 31.823 0.031 0.000 1.001 141 V HN 0.705 nan 8.190 nan 0.000 0.424 142 E N 2.926 123.153 120.200 0.045 0.000 2.392 142 E HA 0.554 4.900 4.350 -0.007 0.000 0.264 142 E C -0.012 176.628 176.600 0.067 0.000 1.024 142 E CA -0.055 56.376 56.400 0.051 0.000 0.903 142 E CB 1.327 31.050 29.700 0.039 0.000 0.963 142 E HN 0.816 nan 8.360 nan 0.000 0.432 143 A N 2.690 125.566 122.820 0.094 0.000 2.365 143 A HA 0.516 4.831 4.320 -0.007 0.000 0.318 143 A C -0.734 176.854 177.584 0.007 0.000 1.091 143 A CA -0.868 51.222 52.037 0.088 0.000 0.763 143 A CB 0.591 19.702 19.000 0.185 0.000 1.248 143 A HN 0.450 nan 8.150 nan 0.000 0.442 144 L N 0.456 121.545 121.223 -0.222 0.000 2.431 144 L HA 0.871 5.207 4.340 -0.007 0.000 0.260 144 L C 0.588 176.747 176.870 -1.186 0.000 1.098 144 L CA -0.538 53.979 54.840 -0.537 0.000 0.800 144 L CB 0.123 41.962 42.059 -0.368 0.000 1.210 144 L HN 0.643 nan 8.230 nan 0.000 0.465 145 G N -0.478 107.378 108.800 -1.574 0.000 2.338 145 G HA2 0.242 4.197 3.960 -0.007 0.000 0.295 145 G HA3 0.242 4.197 3.960 -0.007 0.000 0.295 145 G C -1.056 173.665 174.900 -0.298 0.000 1.132 145 G CA -0.276 44.007 45.100 -1.362 0.000 0.922 145 G HN 0.706 nan 8.290 nan 0.000 0.427 146 Y N 4.558 124.700 120.300 -0.263 0.000 2.627 146 Y HA 0.315 4.861 4.550 -0.007 0.000 0.347 146 Y C 0.353 176.467 175.900 0.357 0.000 1.099 146 Y CA -0.957 57.159 58.100 0.026 0.000 1.408 146 Y CB 0.241 38.739 38.460 0.064 0.000 1.247 146 Y HN 0.224 nan 8.280 nan 0.000 0.506 147 L N 5.833 127.362 121.223 0.510 0.000 2.350 147 L HA 0.366 4.702 4.340 -0.007 0.000 0.275 147 L C -0.769 176.297 176.870 0.327 0.000 1.099 147 L CA -0.199 54.953 54.840 0.520 0.000 0.808 147 L CB 0.820 43.039 42.059 0.266 0.000 1.149 147 L HN 0.501 nan 8.230 nan 0.000 0.442 148 F N 1.302 121.414 119.950 0.270 0.000 2.593 148 F HA 0.502 5.024 4.527 -0.008 0.000 0.320 148 F C -0.047 175.733 175.800 -0.033 0.000 1.060 148 F CA -0.755 57.219 58.000 -0.044 0.000 0.940 148 F CB 1.876 40.613 39.000 -0.438 0.000 1.268 148 F HN 0.184 nan 8.300 nan 0.000 0.475 149 L N 3.039 124.305 121.223 0.072 0.000 2.397 149 L HA 0.387 4.723 4.340 -0.007 0.000 0.271 149 L C -0.889 175.931 176.870 -0.083 0.000 1.148 149 L CA -0.268 54.572 54.840 0.000 0.000 0.825 149 L CB 0.605 42.645 42.059 -0.031 0.000 1.117 149 L HN 0.364 nan 8.230 nan 0.000 0.456 150 L N 2.436 123.578 121.223 -0.134 0.000 2.349 150 L HA 0.547 4.882 4.340 -0.007 0.000 0.278 150 L C 0.554 177.199 176.870 -0.374 0.000 0.996 150 L CA -0.581 54.111 54.840 -0.246 0.000 0.825 150 L CB 1.626 43.597 42.059 -0.147 0.000 1.243 150 L HN 0.628 nan 8.230 nan 0.000 0.412 151 G N 0.395 108.742 108.800 -0.755 0.000 2.569 151 G HA2 0.109 4.065 3.960 -0.007 0.000 0.249 151 G HA3 0.109 4.065 3.960 -0.007 0.000 0.249 151 G C -0.622 173.947 174.900 -0.551 0.000 1.216 151 G CA -0.300 44.181 45.100 -1.031 0.000 0.845 151 G HN 0.597 nan 8.290 nan 0.000 0.568 152 D N 1.139 121.369 120.400 -0.282 0.000 2.338 152 D HA 0.164 4.800 4.640 -0.007 0.000 0.255 152 D C -0.889 175.482 176.300 0.119 0.000 1.237 152 D CA -2.043 51.924 54.000 -0.054 0.000 0.883 152 D CB 1.728 42.505 40.800 -0.039 0.000 1.087 152 D HN 0.027 nan 8.370 nan 0.000 0.485 153 P HA -0.088 nan 4.420 nan 0.000 0.223 153 P C 0.488 177.784 177.300 -0.005 0.000 1.151 153 P CA 0.573 63.654 63.100 -0.032 0.000 0.787 153 P CB 0.528 32.161 31.700 -0.111 0.000 0.788 154 D N 0.432 120.841 120.400 0.014 0.000 2.264 154 D HA -0.095 4.540 4.640 -0.007 0.000 0.208 154 D C 1.639 177.954 176.300 0.025 0.000 0.966 154 D CA 0.886 54.894 54.000 0.013 0.000 0.864 154 D CB -0.410 40.398 40.800 0.014 0.000 0.933 154 D HN 0.271 nan 8.370 nan 0.000 0.499 155 K N 0.119 120.549 120.400 0.050 0.000 2.555 155 K HA -0.009 4.307 4.320 -0.007 0.000 0.193 155 K C 0.757 177.404 176.600 0.077 0.000 1.032 155 K CA 0.492 56.831 56.287 0.086 0.000 1.004 155 K CB 0.100 32.674 32.500 0.124 0.000 0.804 155 K HN 0.262 nan 8.250 nan 0.000 0.496 156 T N -1.661 112.850 114.554 -0.071 0.000 2.916 156 T HA 0.189 4.535 4.350 -0.007 0.000 0.292 156 T C -0.076 174.491 174.700 -0.222 0.000 1.055 156 T CA -1.022 60.845 62.100 -0.388 0.000 1.009 156 T CB 1.801 70.238 68.868 -0.719 0.000 1.118 156 T HN 0.000 nan 8.240 nan 0.000 0.497 157 D N 0.730 120.995 120.400 -0.226 0.000 2.358 157 D HA 0.222 4.858 4.640 -0.007 0.000 0.224 157 D C 0.223 176.453 176.300 -0.117 0.000 1.123 157 D CA -0.365 53.591 54.000 -0.074 0.000 0.833 157 D CB -0.356 40.473 40.800 0.049 0.000 0.946 157 D HN 0.441 nan 8.370 nan 0.000 0.505 158 L N 0.982 122.062 121.223 -0.238 0.000 2.334 158 L HA 0.351 4.687 4.340 -0.007 0.000 0.277 158 L C -1.749 174.988 176.870 -0.222 0.000 1.075 158 L CA -2.129 52.553 54.840 -0.264 0.000 0.804 158 L CB 1.243 42.999 42.059 -0.505 0.000 1.174 158 L HN -0.138 nan 8.230 nan 0.000 0.438 159 P HA 0.039 nan 4.420 nan 0.000 0.225 159 P C -0.959 176.201 177.300 -0.233 0.000 1.768 159 P CA -0.105 62.910 63.100 -0.141 0.000 0.943 159 P CB -0.508 31.162 31.700 -0.050 0.000 1.936 160 Y N 2.866 123.056 120.300 -0.183 0.000 2.425 160 Y HA 0.164 4.709 4.550 -0.008 0.000 0.331 160 Y C -1.117 174.655 175.900 -0.213 0.000 1.157 160 Y CA -2.168 55.802 58.100 -0.217 0.000 1.372 160 Y CB -0.232 38.089 38.460 -0.232 0.000 1.253 160 Y HN 0.231 nan 8.280 nan 0.000 0.536 161 P HA 0.223 nan 4.420 nan 0.000 0.271 161 P C -0.841 176.290 177.300 -0.281 0.000 1.216 161 P CA -0.378 62.539 63.100 -0.306 0.000 0.776 161 P CB 0.999 32.366 31.700 -0.554 0.000 0.881 162 R N 1.388 121.809 120.500 -0.131 0.000 2.513 162 R HA 0.394 4.729 4.340 -0.007 0.000 0.301 162 R C -0.863 175.439 176.300 0.004 0.000 0.968 162 R CA -0.949 55.139 56.100 -0.019 0.000 0.872 162 R CB 1.378 31.681 30.300 0.005 0.000 1.177 162 R HN 0.186 nan 8.270 nan 0.000 0.444 163 V N 4.189 124.150 119.914 0.078 0.000 2.485 163 V HA 0.066 4.182 4.120 -0.007 0.000 0.287 163 V C 1.318 177.436 176.094 0.040 0.000 1.022 163 V CA 0.673 63.018 62.300 0.075 0.000 1.067 163 V CB 0.825 32.716 31.823 0.114 0.000 0.967 163 V HN 1.019 nan 8.190 nan 0.000 0.479 164 A N 4.342 127.178 122.820 0.027 0.000 1.855 164 A HA -0.052 4.264 4.320 -0.007 0.000 0.215 164 A C 0.813 178.411 177.584 0.023 0.000 1.191 164 A CA 1.159 53.208 52.037 0.020 0.000 0.613 164 A CB -0.191 18.819 19.000 0.015 0.000 0.829 164 A HN 0.822 nan 8.150 nan 0.000 0.442 165 D N 0.367 120.783 120.400 0.028 0.000 2.432 165 D HA 0.378 5.014 4.640 -0.007 0.000 0.265 165 D C -2.686 173.632 176.300 0.030 0.000 1.160 165 D CA -1.080 52.935 54.000 0.026 0.000 0.911 165 D CB 0.957 41.772 40.800 0.025 0.000 1.052 165 D HN 0.248 nan 8.370 nan 0.000 0.508 166 P HA 0.042 nan 4.420 nan 0.000 0.271 166 P C 0.280 177.592 177.300 0.020 0.000 1.216 166 P CA -0.342 62.772 63.100 0.023 0.000 0.776 166 P CB 1.990 33.700 31.700 0.017 0.000 0.881 167 V N 1.007 120.934 119.914 0.021 0.000 2.806 167 V HA 0.067 4.183 4.120 -0.007 0.000 0.239 167 V C 0.773 176.875 176.094 0.013 0.000 1.113 167 V CA 1.412 63.722 62.300 0.017 0.000 1.137 167 V CB -0.408 31.425 31.823 0.018 0.000 0.865 167 V HN 0.635 nan 8.190 nan 0.000 0.482 168 D N -1.347 119.065 120.400 0.019 0.000 2.781 168 D HA 0.530 5.166 4.640 -0.007 0.000 0.295 168 D C 0.975 177.301 176.300 0.043 0.000 1.143 168 D CA 0.055 54.070 54.000 0.026 0.000 1.076 168 D CB 1.070 41.879 40.800 0.015 0.000 1.444 168 D HN 0.012 nan 8.370 nan 0.000 0.567 169 A N -0.375 122.484 122.820 0.066 0.000 1.940 169 A HA -0.144 4.172 4.320 -0.007 0.000 0.219 169 A C 1.753 179.403 177.584 0.110 0.000 1.176 169 A CA 1.350 53.437 52.037 0.083 0.000 0.631 169 A CB -1.264 17.802 19.000 0.108 0.000 0.814 169 A HN 0.690 nan 8.150 nan 0.000 0.446 170 W N 0.869 122.135 121.300 -0.056 0.000 2.374 170 W HA -0.157 4.498 4.660 -0.007 0.000 0.288 170 W C 0.917 177.365 176.519 -0.118 0.000 1.218 170 W CA 1.652 58.945 57.345 -0.086 0.000 1.245 170 W CB -0.100 29.296 29.460 -0.106 0.000 1.126 170 W HN 0.391 nan 8.180 nan 0.000 0.545 171 D N 0.426 120.742 120.400 -0.141 0.000 2.218 171 D HA -0.163 4.473 4.640 -0.007 0.000 0.204 171 D C 1.804 177.989 176.300 -0.191 0.000 0.976 171 D CA 1.438 55.324 54.000 -0.191 0.000 0.853 171 D CB -0.144 40.637 40.800 -0.032 0.000 0.939 171 D HN 0.442 nan 8.370 nan 0.000 0.481 172 E N 0.068 120.184 120.200 -0.139 0.000 2.008 172 E HA -0.107 4.238 4.350 -0.007 0.000 0.191 172 E C 2.355 178.865 176.600 -0.150 0.000 0.986 172 E CA 1.083 57.428 56.400 -0.092 0.000 0.807 172 E CB 0.076 29.753 29.700 -0.038 0.000 0.766 172 E HN 0.196 nan 8.360 nan 0.000 0.450 173 V N 0.655 120.447 119.914 -0.202 0.000 2.719 173 V HA -0.085 4.031 4.120 -0.007 0.000 0.252 173 V C 2.243 178.151 176.094 -0.310 0.000 1.065 173 V CA 1.578 63.769 62.300 -0.181 0.000 1.086 173 V CB -0.765 31.012 31.823 -0.076 0.000 0.700 173 V HN 0.196 nan 8.190 nan 0.000 0.467 174 R N -0.640 119.440 120.500 -0.700 0.000 2.235 174 R HA -0.040 4.295 4.340 -0.007 0.000 0.213 174 R C 1.063 177.063 176.300 -0.500 0.000 1.059 174 R CA 1.451 57.030 56.100 -0.870 0.000 0.997 174 R CB -0.460 28.717 30.300 -1.872 0.000 0.884 174 R HN 0.538 nan 8.270 nan 0.000 0.462 175 Y N 0.427 120.641 120.300 -0.144 0.000 2.720 175 Y HA 0.482 5.027 4.550 -0.008 0.000 0.268 175 Y C -0.070 175.789 175.900 -0.069 0.000 1.142 175 Y CA -0.942 57.113 58.100 -0.074 0.000 1.193 175 Y CB 0.361 38.787 38.460 -0.057 0.000 1.176 175 Y HN -0.062 nan 8.280 nan 0.000 0.542 176 R N -0.335 120.180 120.500 0.026 0.000 2.905 176 R HA 0.325 4.661 4.340 -0.007 0.000 0.260 176 R C -0.510 175.772 176.300 -0.030 0.000 1.086 176 R CA -1.101 54.998 56.100 -0.001 0.000 0.978 176 R CB 1.412 31.707 30.300 -0.008 0.000 1.215 176 R HN 0.099 nan 8.270 nan 0.000 0.480 177 E N 0.531 120.705 120.200 -0.043 0.000 2.414 177 E HA 0.261 4.606 4.350 -0.007 0.000 0.263 177 E C -1.288 175.282 176.600 -0.051 0.000 1.000 177 E CA 0.067 56.423 56.400 -0.073 0.000 0.914 177 E CB 0.786 30.442 29.700 -0.073 0.000 0.948 177 E HN 0.547 nan 8.360 nan 0.000 0.444 178 A N 5.910 128.693 122.820 -0.061 0.000 2.569 178 A HA 0.341 4.657 4.320 -0.007 0.000 0.282 178 A C -0.359 177.202 177.584 -0.038 0.000 1.165 178 A CA -0.588 51.436 52.037 -0.022 0.000 0.747 178 A CB 0.816 19.834 19.000 0.030 0.000 1.215 178 A HN 0.617 nan 8.150 nan 0.000 0.431 179 M N 1.525 121.103 119.600 -0.037 0.000 2.410 179 M HA 0.157 4.632 4.480 -0.007 0.000 0.376 179 M C 0.375 176.664 176.300 -0.019 0.000 1.051 179 M CA 0.502 55.777 55.300 -0.042 0.000 0.949 179 M CB 0.078 32.639 32.600 -0.064 0.000 1.577 179 M HN 0.845 nan 8.290 nan 0.000 0.560 180 T N -3.608 110.942 114.554 -0.006 0.000 2.906 180 T HA 0.561 4.907 4.350 -0.007 0.000 0.295 180 T C -2.524 172.181 174.700 0.008 0.000 1.075 180 T CA -1.423 60.677 62.100 -0.000 0.000 1.005 180 T CB 2.805 71.672 68.868 -0.002 0.000 1.136 180 T HN -0.255 nan 8.240 nan 0.000 0.498 181 P HA -0.092 nan 4.420 nan 0.000 0.216 181 P C 1.376 178.683 177.300 0.012 0.000 1.153 181 P CA 1.072 64.180 63.100 0.013 0.000 0.858 181 P CB 0.175 31.882 31.700 0.011 0.000 0.789 182 E N -0.221 119.983 120.200 0.008 0.000 2.072 182 E HA -0.134 4.212 4.350 -0.007 0.000 0.191 182 E C 1.962 178.572 176.600 0.016 0.000 0.985 182 E CA 1.499 57.904 56.400 0.007 0.000 0.801 182 E CB -1.080 28.621 29.700 0.002 0.000 0.750 182 E HN 0.071 nan 8.360 nan 0.000 0.452 183 A N -0.175 122.655 122.820 0.018 0.000 1.969 183 A HA -0.084 4.232 4.320 -0.007 0.000 0.218 183 A C 2.434 180.048 177.584 0.050 0.000 1.169 183 A CA 1.371 53.425 52.037 0.027 0.000 0.635 183 A CB -0.509 18.500 19.000 0.015 0.000 0.810 183 A HN 0.197 nan 8.150 nan 0.000 0.445 184 V N -0.204 119.738 119.914 0.045 0.000 2.358 184 V HA -0.209 3.906 4.120 -0.007 0.000 0.246 184 V C 3.056 179.174 176.094 0.040 0.000 1.047 184 V CA 1.758 64.093 62.300 0.058 0.000 1.035 184 V CB -1.129 30.719 31.823 0.042 0.000 0.658 184 V HN 0.597 nan 8.190 nan 0.000 0.452 185 A N 0.471 123.305 122.820 0.024 0.000 1.908 185 A HA -0.258 4.058 4.320 -0.007 0.000 0.218 185 A C 2.019 179.637 177.584 0.057 0.000 1.181 185 A CA 2.179 54.228 52.037 0.020 0.000 0.627 185 A CB -0.667 18.335 19.000 0.003 0.000 0.818 185 A HN 0.593 nan 8.150 nan 0.000 0.445 186 N N -0.092 118.647 118.700 0.065 0.000 2.331 186 N HA -0.018 4.718 4.740 -0.007 0.000 0.180 186 N C 1.589 177.194 175.510 0.159 0.000 1.019 186 N CA 0.855 53.963 53.050 0.096 0.000 0.881 186 N CB -0.379 38.149 38.487 0.068 0.000 0.972 186 N HN 0.532 nan 8.380 nan 0.000 0.435 187 L N 0.448 121.773 121.223 0.171 0.000 2.056 187 L HA -0.097 4.239 4.340 -0.007 0.000 0.207 187 L C 2.388 179.415 176.870 0.262 0.000 1.078 187 L CA 1.120 56.141 54.840 0.302 0.000 0.749 187 L CB -0.498 41.752 42.059 0.319 0.000 0.901 187 L HN 0.104 nan 8.230 nan 0.000 0.433 188 A N 0.124 122.977 122.820 0.054 0.000 1.902 188 A HA -0.193 4.122 4.320 -0.007 0.000 0.217 188 A C 2.377 180.082 177.584 0.203 0.000 1.181 188 A CA 1.380 53.294 52.037 -0.205 0.000 0.623 188 A CB -0.447 18.200 19.000 -0.590 0.000 0.818 188 A HN 0.305 nan 8.150 nan 0.000 0.443 189 R N -0.579 120.146 120.500 0.375 0.000 2.081 189 R HA -0.082 4.254 4.340 -0.007 0.000 0.235 189 R C 2.455 178.983 176.300 0.380 0.000 1.131 189 R CA 1.257 57.632 56.100 0.459 0.000 0.960 189 R CB -0.451 29.995 30.300 0.243 0.000 0.856 189 R HN 0.509 nan 8.270 nan 0.000 0.436 190 A N 1.029 124.042 122.820 0.321 0.000 1.969 190 A HA -0.035 4.280 4.320 -0.007 0.000 0.218 190 A C 2.304 180.060 177.584 0.287 0.000 1.169 190 A CA 1.502 53.744 52.037 0.343 0.000 0.635 190 A CB -0.424 18.837 19.000 0.435 0.000 0.810 190 A HN 0.392 nan 8.150 nan 0.000 0.445 191 A N -1.476 121.455 122.820 0.186 0.000 1.897 191 A HA -0.042 4.274 4.320 -0.007 0.000 0.215 191 A C 2.115 179.787 177.584 0.147 0.000 1.181 191 A CA 1.486 53.461 52.037 -0.104 0.000 0.620 191 A CB -0.793 18.137 19.000 -0.117 0.000 0.821 191 A HN 0.691 nan 8.150 nan 0.000 0.443 192 Y N 1.263 121.679 120.300 0.193 0.000 2.181 192 Y HA -0.231 4.315 4.550 -0.007 0.000 0.288 192 Y C 1.849 177.764 175.900 0.024 0.000 1.146 192 Y CA 1.944 60.120 58.100 0.128 0.000 1.164 192 Y CB -0.229 38.378 38.460 0.245 0.000 0.982 192 Y HN 0.342 nan 8.280 nan 0.000 0.515 193 D N -0.034 120.392 120.400 0.042 0.000 2.092 193 D HA -0.213 4.423 4.640 -0.007 0.000 0.193 193 D C 2.290 178.432 176.300 -0.264 0.000 0.994 193 D CA 1.714 55.659 54.000 -0.092 0.000 0.828 193 D CB -0.357 40.470 40.800 0.045 0.000 0.963 193 D HN 0.370 nan 8.370 nan 0.000 0.450 194 R N -1.095 119.199 120.500 -0.344 0.000 2.075 194 R HA -0.097 4.239 4.340 -0.007 0.000 0.226 194 R C 1.567 177.413 176.300 -0.757 0.000 1.114 194 R CA 1.090 56.820 56.100 -0.616 0.000 0.972 194 R CB 0.037 29.786 30.300 -0.917 0.000 0.869 194 R HN 0.251 nan 8.270 nan 0.000 0.437 195 Y N -1.849 118.142 120.300 -0.515 0.000 2.483 195 Y HA 0.355 4.900 4.550 -0.007 0.000 0.258 195 Y C 1.278 176.719 175.900 -0.764 0.000 1.083 195 Y CA 0.293 57.954 58.100 -0.732 0.000 1.283 195 Y CB 0.920 38.622 38.460 -1.264 0.000 1.178 195 Y HN 0.293 nan 8.280 nan 0.000 0.515 196 G N 0.373 108.827 108.800 -0.576 0.000 2.147 196 G HA2 -0.291 3.665 3.960 -0.007 0.000 0.244 196 G HA3 -0.291 3.665 3.960 -0.007 0.000 0.244 196 G C -0.280 174.505 174.900 -0.192 0.000 1.005 196 G CA -0.460 44.330 45.100 -0.516 0.000 0.713 196 G HN 0.100 nan 8.290 nan 0.000 0.515 197 F N 0.568 120.477 119.950 -0.068 0.000 2.623 197 F HA 0.239 4.762 4.527 -0.007 0.000 0.383 197 F C 1.826 177.449 175.800 -0.294 0.000 1.077 197 F CA 0.561 58.378 58.000 -0.306 0.000 1.268 197 F CB 0.642 39.189 39.000 -0.756 0.000 1.053 197 F HN 0.076 nan 8.300 nan 0.000 0.571 198 K N 0.965 121.329 120.400 -0.059 0.000 2.323 198 K HA 0.060 4.376 4.320 -0.007 0.000 0.197 198 K C -0.384 176.088 176.600 -0.213 0.000 1.043 198 K CA 0.511 56.752 56.287 -0.076 0.000 0.997 198 K CB 0.228 32.732 32.500 0.008 0.000 0.807 198 K HN 0.534 nan 8.250 nan 0.000 0.497 199 D N -0.536 119.633 120.400 -0.386 0.000 2.575 199 D HA 0.385 5.021 4.640 -0.007 0.000 0.236 199 D C -0.737 175.116 176.300 -0.746 0.000 1.075 199 D CA -0.380 53.398 54.000 -0.369 0.000 0.860 199 D CB 1.535 42.231 40.800 -0.173 0.000 1.475 199 D HN -0.214 nan 8.370 nan 0.000 0.474 200 F N 0.165 120.003 119.950 -0.188 0.000 2.613 200 F HA 0.403 4.925 4.527 -0.007 0.000 0.314 200 F C 0.133 175.805 175.800 -0.213 0.000 1.075 200 F CA -0.995 56.862 58.000 -0.238 0.000 0.945 200 F CB 2.208 41.099 39.000 -0.182 0.000 1.310 200 F HN 0.114 nan 8.300 nan 0.000 0.467 201 K N 1.123 121.516 120.400 -0.011 0.000 2.435 201 K HA 0.828 5.144 4.320 -0.007 0.000 0.251 201 K C -2.177 174.423 176.600 -0.000 0.000 0.954 201 K CA -0.988 55.245 56.287 -0.091 0.000 0.820 201 K CB 2.752 35.100 32.500 -0.252 0.000 1.292 201 K HN 0.551 nan 8.250 nan 0.000 0.436 202 L N 1.871 123.077 121.223 -0.029 0.000 2.313 202 L HA 0.421 4.756 4.340 -0.007 0.000 0.283 202 L C -0.788 176.032 176.870 -0.084 0.000 1.013 202 L CA -0.417 54.408 54.840 -0.023 0.000 0.816 202 L CB 1.497 43.553 42.059 -0.006 0.000 1.236 202 L HN 0.741 nan 8.230 nan 0.000 0.419 203 K N 3.381 123.644 120.400 -0.228 0.000 2.412 203 K HA 0.537 4.852 4.320 -0.007 0.000 0.284 203 K C 0.131 176.632 176.600 -0.164 0.000 1.046 203 K CA 0.602 56.696 56.287 -0.322 0.000 0.999 203 K CB 0.532 32.455 32.500 -0.962 0.000 0.941 203 K HN 0.789 nan 8.250 nan 0.000 0.474 204 G N 1.696 110.438 108.800 -0.095 0.000 2.890 204 G HA2 0.479 4.435 3.960 -0.007 0.000 0.189 204 G HA3 0.479 4.435 3.960 -0.007 0.000 0.189 204 G C 0.227 175.116 174.900 -0.019 0.000 1.342 204 G CA -0.519 44.565 45.100 -0.027 0.000 1.026 204 G HN 1.106 nan 8.290 nan 0.000 0.579 205 G N -2.407 106.400 108.800 0.011 0.000 2.198 205 G HA2 -0.089 3.867 3.960 -0.007 0.000 0.257 205 G HA3 -0.089 3.867 3.960 -0.007 0.000 0.257 205 G C 0.424 175.397 174.900 0.122 0.000 1.042 205 G CA 0.707 45.825 45.100 0.029 0.000 0.791 205 G HN 1.227 nan 8.290 nan 0.000 0.502 206 V N -1.087 118.907 119.914 0.135 0.000 3.102 206 V HA 0.418 4.534 4.120 -0.007 0.000 0.225 206 V C 1.574 177.739 176.094 0.118 0.000 1.301 206 V CA 1.073 63.441 62.300 0.113 0.000 1.308 206 V CB -0.016 31.839 31.823 0.053 0.000 1.129 206 V HN 0.313 nan 8.190 nan 0.000 0.502 207 L N -0.092 121.203 121.223 0.120 0.000 2.492 207 L HA 0.524 4.859 4.340 -0.007 0.000 0.263 207 L C 0.358 177.306 176.870 0.130 0.000 1.062 207 L CA -0.846 54.053 54.840 0.099 0.000 0.817 207 L CB 0.560 42.659 42.059 0.067 0.000 1.441 207 L HN 0.094 nan 8.230 nan 0.000 0.493 208 R N 0.043 120.586 120.500 0.071 0.000 2.623 208 R HA 0.013 4.349 4.340 -0.007 0.000 0.271 208 R C 1.197 177.493 176.300 -0.007 0.000 1.043 208 R CA 0.503 56.617 56.100 0.023 0.000 1.083 208 R CB 0.355 30.644 30.300 -0.018 0.000 0.974 208 R HN 0.868 nan 8.270 nan 0.000 0.436 209 G N 2.756 111.457 108.800 -0.165 0.000 2.513 209 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.219 209 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.219 209 G C 0.885 175.655 174.900 -0.217 0.000 1.160 209 G CA 1.036 45.897 45.100 -0.398 0.000 0.767 209 G HN 0.640 nan 8.290 nan 0.000 0.571 210 E N 0.580 120.668 120.200 -0.187 0.000 2.110 210 E HA -0.043 4.303 4.350 -0.007 0.000 0.193 210 E C 2.386 178.959 176.600 -0.044 0.000 0.988 210 E CA 1.240 57.574 56.400 -0.109 0.000 0.804 210 E CB -0.167 29.476 29.700 -0.095 0.000 0.745 210 E HN 0.631 nan 8.360 nan 0.000 0.458 211 E N 0.571 120.757 120.200 -0.024 0.000 2.150 211 E HA -0.158 4.188 4.350 -0.007 0.000 0.193 211 E C 1.839 178.455 176.600 0.028 0.000 0.985 211 E CA 0.867 57.269 56.400 0.004 0.000 0.814 211 E CB -0.004 29.702 29.700 0.010 0.000 0.752 211 E HN 0.353 nan 8.360 nan 0.000 0.466 212 E N 0.519 120.753 120.200 0.056 0.000 2.152 212 E HA -0.097 4.248 4.350 -0.007 0.000 0.192 212 E C 2.059 178.708 176.600 0.082 0.000 0.983 212 E CA 0.651 57.108 56.400 0.095 0.000 0.818 212 E CB -0.016 29.799 29.700 0.191 0.000 0.758 212 E HN 0.193 nan 8.360 nan 0.000 0.467 213 A N 1.758 124.613 122.820 0.058 0.000 1.933 213 A HA -0.231 4.085 4.320 -0.007 0.000 0.218 213 A C 1.652 179.253 177.584 0.028 0.000 1.175 213 A CA 1.687 53.748 52.037 0.039 0.000 0.628 213 A CB -0.340 18.659 19.000 -0.001 0.000 0.814 213 A HN 0.094 nan 8.150 nan 0.000 0.444 214 D N -0.283 120.128 120.400 0.018 0.000 2.117 214 D HA -0.131 4.504 4.640 -0.007 0.000 0.197 214 D C 2.033 178.348 176.300 0.025 0.000 0.987 214 D CA 1.484 55.494 54.000 0.017 0.000 0.829 214 D CB -0.627 40.178 40.800 0.009 0.000 0.961 214 D HN 0.490 nan 8.370 nan 0.000 0.460 215 C N 0.829 120.146 119.300 0.030 0.000 2.425 215 C HA -0.091 4.365 4.460 -0.007 0.000 0.277 215 C C 2.689 177.700 174.990 0.036 0.000 1.280 215 C CA -0.153 58.883 59.018 0.030 0.000 1.744 215 C CB -0.759 27.000 27.740 0.032 0.000 1.989 215 C HN 0.332 nan 8.230 nan 0.000 0.491 216 I N 1.280 121.876 120.570 0.043 0.000 2.179 216 I HA -0.153 4.012 4.170 -0.007 0.000 0.242 216 I C 2.661 178.821 176.117 0.071 0.000 1.088 216 I CA 1.603 62.934 61.300 0.050 0.000 1.357 216 I CB -1.256 36.771 38.000 0.044 0.000 1.051 216 I HN 0.406 nan 8.210 nan 0.000 0.409 217 R N 0.694 121.229 120.500 0.058 0.000 2.091 217 R HA -0.157 4.179 4.340 -0.007 0.000 0.238 217 R C 2.342 178.694 176.300 0.087 0.000 1.136 217 R CA 1.709 57.853 56.100 0.074 0.000 0.959 217 R CB -0.452 29.874 30.300 0.044 0.000 0.856 217 R HN 0.379 nan 8.270 nan 0.000 0.437 218 A N 0.953 123.804 122.820 0.052 0.000 1.969 218 A HA -0.098 4.218 4.320 -0.007 0.000 0.218 218 A C 2.149 179.753 177.584 0.034 0.000 1.169 218 A CA 1.038 53.094 52.037 0.032 0.000 0.635 218 A CB -0.392 18.619 19.000 0.017 0.000 0.810 218 A HN 0.182 nan 8.150 nan 0.000 0.445 219 L N -1.800 119.456 121.223 0.055 0.000 2.056 219 L HA -0.164 4.172 4.340 -0.007 0.000 0.207 219 L C 2.617 179.565 176.870 0.129 0.000 1.078 219 L CA 1.665 56.544 54.840 0.064 0.000 0.749 219 L CB -0.561 41.519 42.059 0.034 0.000 0.901 219 L HN 0.616 nan 8.230 nan 0.000 0.433 220 H N 0.069 119.168 119.070 0.050 0.000 2.387 220 H HA -0.146 4.406 4.556 -0.007 0.000 0.299 220 H C 2.165 177.511 175.328 0.029 0.000 1.090 220 H CA 1.507 57.590 56.048 0.058 0.000 1.332 220 H CB 0.282 30.070 29.762 0.044 0.000 1.386 220 H HN 0.165 nan 8.280 nan 0.000 0.516 221 E N 0.194 120.376 120.200 -0.029 0.000 2.072 221 E HA -0.089 4.257 4.350 -0.007 0.000 0.191 221 E C 2.431 178.918 176.600 -0.188 0.000 0.985 221 E CA 0.965 57.298 56.400 -0.111 0.000 0.801 221 E CB -0.606 29.070 29.700 -0.040 0.000 0.750 221 E HN 0.597 nan 8.360 nan 0.000 0.452 222 A N 0.310 123.022 122.820 -0.179 0.000 1.933 222 A HA -0.083 4.233 4.320 -0.007 0.000 0.218 222 A C 0.665 177.817 177.584 -0.719 0.000 1.175 222 A CA 0.946 52.752 52.037 -0.386 0.000 0.628 222 A CB -0.155 18.689 19.000 -0.260 0.000 0.814 222 A HN 0.149 nan 8.150 nan 0.000 0.444 223 F N -0.897 118.972 119.950 -0.136 0.000 2.809 223 F HA 0.326 4.848 4.527 -0.007 0.000 0.369 223 F C -1.892 173.818 175.800 -0.150 0.000 1.225 223 F CA -1.821 56.112 58.000 -0.112 0.000 1.201 223 F CB 1.721 40.723 39.000 0.003 0.000 1.527 223 F HN 0.021 nan 8.300 nan 0.000 0.565 224 P HA -0.127 nan 4.420 nan 0.000 0.226 224 P C 0.742 178.001 177.300 -0.067 0.000 1.153 224 P CA 1.366 64.252 63.100 -0.357 0.000 0.777 224 P CB 0.538 32.059 31.700 -0.297 0.000 0.794 225 E N -0.658 119.569 120.200 0.045 0.000 2.481 225 E HA 0.206 4.552 4.350 -0.007 0.000 0.198 225 E C 0.895 177.568 176.600 0.121 0.000 1.027 225 E CA -0.202 56.251 56.400 0.089 0.000 0.900 225 E CB 0.233 29.974 29.700 0.070 0.000 0.993 225 E HN 0.155 nan 8.360 nan 0.000 0.482 226 A N 1.820 124.738 122.820 0.164 0.000 2.407 226 A HA 0.223 4.539 4.320 -0.007 0.000 0.248 226 A C 0.362 178.029 177.584 0.138 0.000 1.082 226 A CA -0.173 51.960 52.037 0.160 0.000 0.785 226 A CB 0.303 19.462 19.000 0.265 0.000 1.020 226 A HN -0.003 nan 8.150 nan 0.000 0.489 227 R N 1.325 121.871 120.500 0.078 0.000 2.298 227 R HA 0.459 4.795 4.340 -0.007 0.000 0.310 227 R C -1.007 175.303 176.300 0.017 0.000 1.068 227 R CA -0.034 56.096 56.100 0.050 0.000 0.957 227 R CB 0.438 30.765 30.300 0.044 0.000 1.003 227 R HN 0.624 nan 8.270 nan 0.000 0.454 228 L N 1.685 122.897 121.223 -0.019 0.000 2.354 228 L HA 0.769 5.105 4.340 -0.007 0.000 0.269 228 L C -0.307 176.408 176.870 -0.257 0.000 1.005 228 L CA -0.912 53.889 54.840 -0.064 0.000 0.819 228 L CB 2.089 44.164 42.059 0.026 0.000 1.311 228 L HN 0.683 nan 8.230 nan 0.000 0.423 229 A N 2.429 125.056 122.820 -0.322 0.000 2.539 229 A HA 0.859 5.175 4.320 -0.007 0.000 0.296 229 A C -1.898 175.545 177.584 -0.236 0.000 1.073 229 A CA -0.448 51.289 52.037 -0.500 0.000 0.700 229 A CB 2.158 20.560 19.000 -0.996 0.000 1.296 229 A HN 0.497 nan 8.150 nan 0.000 0.405 230 L N 0.841 121.964 121.223 -0.167 0.000 2.386 230 L HA 0.785 5.121 4.340 -0.007 0.000 0.271 230 L C -1.470 175.338 176.870 -0.104 0.000 0.993 230 L CA -0.125 54.667 54.840 -0.080 0.000 0.819 230 L CB 2.079 44.147 42.059 0.016 0.000 1.294 230 L HN 0.676 nan 8.230 nan 0.000 0.414 231 D N 5.766 126.101 120.400 -0.109 0.000 2.408 231 D HA 0.477 5.113 4.640 -0.007 0.000 0.261 231 D C -2.248 173.939 176.300 -0.188 0.000 1.190 231 D CA -1.775 52.152 54.000 -0.122 0.000 0.910 231 D CB 1.798 42.582 40.800 -0.026 0.000 1.097 231 D HN 0.337 nan 8.370 nan 0.000 0.522 232 P HA 0.144 nan 4.420 nan 0.000 0.257 232 P C -0.587 176.501 177.300 -0.355 0.000 1.281 232 P CA -0.010 62.786 63.100 -0.507 0.000 0.826 232 P CB -0.200 30.721 31.700 -1.299 0.000 1.237 233 N N -0.108 118.460 118.700 -0.221 0.000 2.721 233 N HA -0.192 4.543 4.740 -0.007 0.000 0.249 233 N C 0.882 176.307 175.510 -0.141 0.000 1.072 233 N CA 0.842 53.828 53.050 -0.106 0.000 0.710 233 N CB -1.729 36.768 38.487 0.017 0.000 0.993 233 N HN 0.359 nan 8.380 nan 0.000 0.547 234 G N -1.979 106.672 108.800 -0.249 0.000 2.143 234 G HA2 -0.269 3.687 3.960 -0.007 0.000 0.249 234 G HA3 -0.269 3.687 3.960 -0.007 0.000 0.249 234 G C 1.115 175.910 174.900 -0.175 0.000 0.981 234 G CA 0.675 45.657 45.100 -0.196 0.000 0.665 234 G HN 0.918 nan 8.290 nan 0.000 0.528 235 A N -0.764 121.898 122.820 -0.264 0.000 1.978 235 A HA 0.206 4.522 4.320 -0.007 0.000 0.220 235 A C 1.223 178.829 177.584 0.037 0.000 1.170 235 A CA 1.439 53.391 52.037 -0.142 0.000 0.636 235 A CB -0.282 18.628 19.000 -0.150 0.000 0.810 235 A HN 0.689 nan 8.150 nan 0.000 0.448 236 W N 0.764 122.047 121.300 -0.029 0.000 2.313 236 W HA 0.467 5.121 4.660 -0.010 0.000 0.328 236 W C 0.238 176.744 176.519 -0.022 0.000 1.197 236 W CA -1.518 55.813 57.345 -0.024 0.000 1.235 236 W CB 0.296 29.742 29.460 -0.023 0.000 1.158 236 W HN 0.064 nan 8.180 nan 0.000 0.578 237 K N 1.596 122.128 120.400 0.219 0.000 2.319 237 K HA 0.007 4.323 4.320 -0.007 0.000 0.265 237 K C 1.203 177.891 176.600 0.145 0.000 1.000 237 K CA -0.569 55.796 56.287 0.129 0.000 0.943 237 K CB 0.860 33.410 32.500 0.084 0.000 0.950 237 K HN 0.281 nan 8.250 nan 0.000 0.485 238 L N 2.519 123.806 121.223 0.106 0.000 2.021 238 L HA -0.279 4.057 4.340 -0.007 0.000 0.215 238 L C 1.392 178.344 176.870 0.136 0.000 1.074 238 L CA 2.103 57.019 54.840 0.126 0.000 0.760 238 L CB -0.411 41.685 42.059 0.061 0.000 0.889 238 L HN 0.651 nan 8.230 nan 0.000 0.433 239 D N -0.733 119.712 120.400 0.075 0.000 2.117 239 D HA -0.210 4.426 4.640 -0.007 0.000 0.197 239 D C 2.125 178.451 176.300 0.042 0.000 0.987 239 D CA 1.405 55.434 54.000 0.049 0.000 0.829 239 D CB -0.054 40.758 40.800 0.020 0.000 0.961 239 D HN 0.533 nan 8.370 nan 0.000 0.460 240 E N 0.727 120.949 120.200 0.036 0.000 2.077 240 E HA -0.116 4.230 4.350 -0.007 0.000 0.193 240 E C 1.861 178.428 176.600 -0.055 0.000 0.989 240 E CA 1.473 57.850 56.400 -0.039 0.000 0.800 240 E CB -0.292 29.375 29.700 -0.055 0.000 0.746 240 E HN 0.163 nan 8.360 nan 0.000 0.452 241 A N 0.052 122.966 122.820 0.156 0.000 1.933 241 A HA -0.131 4.184 4.320 -0.007 0.000 0.218 241 A C 2.483 180.286 177.584 0.366 0.000 1.175 241 A CA 1.612 53.856 52.037 0.344 0.000 0.628 241 A CB -0.734 18.521 19.000 0.424 0.000 0.814 241 A HN 0.211 nan 8.150 nan 0.000 0.444 242 V N -0.110 119.983 119.914 0.298 0.000 2.295 242 V HA -0.240 3.876 4.120 -0.007 0.000 0.246 242 V C 2.648 178.774 176.094 0.054 0.000 1.049 242 V CA 2.258 64.656 62.300 0.163 0.000 1.024 242 V CB -0.769 31.089 31.823 0.058 0.000 0.648 242 V HN 0.636 nan 8.190 nan 0.000 0.447 243 R N -0.311 120.193 120.500 0.007 0.000 2.075 243 R HA -0.117 4.219 4.340 -0.007 0.000 0.232 243 R C 2.188 178.441 176.300 -0.079 0.000 1.126 243 R CA 1.508 57.582 56.100 -0.044 0.000 0.963 243 R CB -0.202 30.060 30.300 -0.063 0.000 0.858 243 R HN 0.408 nan 8.270 nan 0.000 0.435 244 V N 0.852 120.680 119.914 -0.144 0.000 2.453 244 V HA -0.170 3.945 4.120 -0.007 0.000 0.247 244 V C 2.095 178.138 176.094 -0.085 0.000 1.048 244 V CA 1.400 63.563 62.300 -0.229 0.000 1.049 244 V CB -0.122 31.328 31.823 -0.621 0.000 0.672 244 V HN 0.331 nan 8.190 nan 0.000 0.457 245 L N -0.700 120.548 121.223 0.042 0.000 2.416 245 L HA 0.062 4.397 4.340 -0.007 0.000 0.216 245 L C 2.424 179.336 176.870 0.070 0.000 1.098 245 L CA 0.486 55.405 54.840 0.132 0.000 0.840 245 L CB -0.341 41.923 42.059 0.341 0.000 0.981 245 L HN 0.302 nan 8.230 nan 0.000 0.462 246 E N 1.505 121.721 120.200 0.028 0.000 2.070 246 E HA -0.207 4.139 4.350 -0.007 0.000 0.197 246 E C -0.647 175.949 176.600 -0.006 0.000 1.004 246 E CA 1.855 58.244 56.400 -0.018 0.000 0.805 246 E CB -0.949 28.732 29.700 -0.032 0.000 0.744 246 E HN 0.257 nan 8.360 nan 0.000 0.451 247 P HA -0.055 nan 4.420 nan 0.000 0.222 247 P C 1.046 178.357 177.300 0.018 0.000 1.147 247 P CA 1.382 64.487 63.100 0.008 0.000 0.790 247 P CB -0.118 31.578 31.700 -0.007 0.000 0.780 248 I N -4.055 116.522 120.570 0.012 0.000 4.025 248 I HA 0.254 4.420 4.170 -0.007 0.000 0.336 248 I C 1.649 177.761 176.117 -0.008 0.000 1.390 248 I CA -0.343 60.960 61.300 0.005 0.000 1.099 248 I CB -0.302 37.702 38.000 0.007 0.000 1.049 248 I HN -0.210 nan 8.210 nan 0.000 0.394 249 K N 0.693 121.074 120.400 -0.032 0.000 2.211 249 K HA -0.168 4.147 4.320 -0.007 0.000 0.204 249 K C 1.349 177.837 176.600 -0.186 0.000 1.047 249 K CA 1.620 57.841 56.287 -0.110 0.000 0.935 249 K CB -0.595 31.797 32.500 -0.181 0.000 0.728 249 K HN 0.483 nan 8.250 nan 0.000 0.452 250 H N 0.338 119.385 119.070 -0.039 0.000 2.555 250 H HA 0.111 4.663 4.556 -0.007 0.000 0.269 250 H C 1.566 176.833 175.328 -0.103 0.000 0.988 250 H CA 0.761 56.777 56.048 -0.052 0.000 1.178 250 H CB 0.276 30.007 29.762 -0.051 0.000 1.373 250 H HN 0.262 nan 8.280 nan 0.000 0.588 251 L N 0.284 121.472 121.223 -0.058 0.000 2.554 251 L HA 0.179 4.515 4.340 -0.007 0.000 0.225 251 L C 0.386 177.220 176.870 -0.061 0.000 1.104 251 L CA 0.207 54.944 54.840 -0.171 0.000 0.866 251 L CB 0.392 42.307 42.059 -0.239 0.000 1.047 251 L HN 0.000 nan 8.230 nan 0.000 0.468 252 L N -0.917 120.283 121.223 -0.037 0.000 2.309 252 L HA 0.284 4.619 4.340 -0.007 0.000 0.282 252 L C 1.216 178.072 176.870 -0.023 0.000 1.036 252 L CA -0.162 54.653 54.840 -0.042 0.000 0.806 252 L CB 2.018 44.060 42.059 -0.029 0.000 1.220 252 L HN -0.142 nan 8.230 nan 0.000 0.429 253 S N 1.170 116.839 115.700 -0.051 0.000 2.414 253 S HA 0.038 4.504 4.470 -0.007 0.000 0.227 253 S C -0.459 174.237 174.600 0.161 0.000 1.022 253 S CA 0.795 59.023 58.200 0.045 0.000 0.958 253 S CB 0.081 63.326 63.200 0.075 0.000 0.797 253 S HN 0.589 nan 8.310 nan 0.000 0.493 254 Y N -2.237 118.081 120.300 0.031 0.000 2.641 254 Y HA 0.744 5.290 4.550 -0.007 0.000 0.333 254 Y C -1.037 174.890 175.900 0.046 0.000 1.174 254 Y CA -1.956 56.169 58.100 0.042 0.000 1.057 254 Y CB 0.594 39.066 38.460 0.021 0.000 1.322 254 Y HN -0.121 nan 8.280 nan 0.000 0.457 255 A N 1.698 124.662 122.820 0.241 0.000 2.276 255 A HA 0.528 4.844 4.320 -0.007 0.000 0.316 255 A C -0.693 176.966 177.584 0.124 0.000 1.229 255 A CA -0.631 51.474 52.037 0.114 0.000 0.851 255 A CB 0.848 19.899 19.000 0.087 0.000 1.165 255 A HN 0.754 nan 8.150 nan 0.000 0.513 256 E N 2.781 123.021 120.200 0.067 0.000 2.174 256 E HA 0.215 4.561 4.350 -0.007 0.000 0.282 256 E C -0.839 175.703 176.600 -0.096 0.000 0.992 256 E CA -0.530 55.905 56.400 0.058 0.000 0.803 256 E CB 0.407 30.187 29.700 0.134 0.000 1.090 256 E HN 0.693 nan 8.360 nan 0.000 0.396 257 D N 5.255 125.592 120.400 -0.105 0.000 2.755 257 D HA -0.153 4.482 4.640 -0.007 0.000 0.227 257 D C -1.688 174.425 176.300 -0.311 0.000 1.211 257 D CA 0.274 54.173 54.000 -0.168 0.000 0.663 257 D CB -0.328 40.402 40.800 -0.116 0.000 0.983 257 D HN 0.516 nan 8.370 nan 0.000 0.407 258 P HA -0.106 nan 4.420 nan 0.000 0.221 258 P C 0.889 177.990 177.300 -0.333 0.000 1.150 258 P CA 1.060 63.855 63.100 -0.509 0.000 0.800 258 P CB 0.126 31.298 31.700 -0.880 0.000 0.787 259 C N -4.176 114.969 119.300 -0.259 0.000 3.323 259 C HA 0.945 5.400 4.460 -0.007 0.000 0.324 259 C C 0.444 175.383 174.990 -0.084 0.000 1.428 259 C CA -0.206 58.751 59.018 -0.102 0.000 1.368 259 C CB 1.543 29.276 27.740 -0.010 0.000 1.731 259 C HN 0.333 nan 8.230 nan 0.000 0.455 260 G N -0.080 108.702 108.800 -0.030 0.000 2.933 260 G HA2 0.585 4.541 3.960 -0.007 0.000 0.203 260 G HA3 0.585 4.541 3.960 -0.007 0.000 0.203 260 G C -1.317 173.598 174.900 0.025 0.000 1.170 260 G CA -0.231 44.861 45.100 -0.013 0.000 0.880 260 G HN 1.204 nan 8.290 nan 0.000 0.573 261 Q N 0.216 120.031 119.800 0.025 0.000 2.332 261 Q HA 0.508 4.844 4.340 -0.007 0.000 0.263 261 Q C -0.765 175.269 176.000 0.057 0.000 0.979 261 Q CA 0.079 55.912 55.803 0.050 0.000 0.885 261 Q CB 0.645 29.400 28.738 0.028 0.000 1.218 261 Q HN 0.618 nan 8.270 nan 0.000 0.405 262 E N 1.236 121.500 120.200 0.106 0.000 2.347 262 E HA 0.415 4.761 4.350 -0.007 0.000 0.285 262 E C -0.493 176.207 176.600 0.168 0.000 0.925 262 E CA -0.960 55.504 56.400 0.108 0.000 0.779 262 E CB 0.989 30.749 29.700 0.100 0.000 1.233 262 E HN 0.913 nan 8.360 nan 0.000 0.414 263 G N 1.816 110.673 108.800 0.094 0.000 2.395 263 G HA2 -0.038 3.917 3.960 -0.007 0.000 0.292 263 G HA3 -0.038 3.917 3.960 -0.007 0.000 0.292 263 G C 1.016 175.906 174.900 -0.017 0.000 0.953 263 G CA 1.035 46.176 45.100 0.068 0.000 1.207 263 G HN 1.836 nan 8.290 nan 0.000 0.503 264 G N -1.452 107.295 108.800 -0.089 0.000 2.299 264 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.237 264 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.237 264 G C 0.410 175.122 174.900 -0.313 0.000 1.027 264 G CA 0.335 45.281 45.100 -0.258 0.000 0.619 264 G HN 1.187 nan 8.290 nan 0.000 0.513 265 F N 2.846 122.791 119.950 -0.008 0.000 2.396 265 F HA 0.603 5.125 4.527 -0.008 0.000 0.343 265 F C 1.278 177.072 175.800 -0.011 0.000 1.104 265 F CA -0.091 57.905 58.000 -0.006 0.000 1.161 265 F CB 1.517 40.522 39.000 0.008 0.000 1.146 265 F HN 0.302 nan 8.300 nan 0.000 0.522 266 S N 1.273 117.072 115.700 0.165 0.000 2.614 266 S HA 0.359 4.825 4.470 -0.007 0.000 0.265 266 S C 1.357 176.016 174.600 0.099 0.000 1.303 266 S CA -0.344 57.908 58.200 0.086 0.000 1.000 266 S CB 1.238 64.459 63.200 0.035 0.000 0.935 266 S HN 0.855 nan 8.310 nan 0.000 0.551 267 G N 0.793 109.627 108.800 0.056 0.000 2.450 267 G HA2 -0.193 3.763 3.960 -0.007 0.000 0.220 267 G HA3 -0.193 3.763 3.960 -0.007 0.000 0.220 267 G C 1.536 176.470 174.900 0.056 0.000 1.130 267 G CA 0.514 45.639 45.100 0.043 0.000 0.760 267 G HN 0.787 nan 8.290 nan 0.000 0.557 268 R N 0.232 120.774 120.500 0.070 0.000 2.081 268 R HA -0.009 4.327 4.340 -0.007 0.000 0.235 268 R C 2.577 178.935 176.300 0.097 0.000 1.131 268 R CA 1.485 57.640 56.100 0.091 0.000 0.960 268 R CB -0.225 30.145 30.300 0.118 0.000 0.856 268 R HN 0.466 nan 8.270 nan 0.000 0.436 269 E N -0.462 119.802 120.200 0.107 0.000 2.047 269 E HA -0.163 4.182 4.350 -0.007 0.000 0.191 269 E C 2.103 178.729 176.600 0.045 0.000 0.987 269 E CA 1.853 58.319 56.400 0.110 0.000 0.799 269 E CB -0.109 29.718 29.700 0.213 0.000 0.752 269 E HN 0.465 nan 8.360 nan 0.000 0.449 270 T N -0.554 114.022 114.554 0.037 0.000 2.777 270 T HA -0.124 4.222 4.350 -0.007 0.000 0.266 270 T C 1.971 176.712 174.700 0.069 0.000 1.040 270 T CA 0.973 63.075 62.100 0.002 0.000 1.141 270 T CB -0.177 68.699 68.868 0.013 0.000 0.868 270 T HN 0.010 nan 8.240 nan 0.000 0.444 271 M N 1.030 120.677 119.600 0.077 0.000 2.229 271 M HA 0.149 4.625 4.480 -0.007 0.000 0.264 271 M C 2.873 179.270 176.300 0.161 0.000 1.063 271 M CA 1.346 56.716 55.300 0.116 0.000 1.114 271 M CB -0.433 32.202 32.600 0.058 0.000 1.387 271 M HN 0.494 nan 8.290 nan 0.000 0.420 272 A N -0.084 122.802 122.820 0.109 0.000 1.902 272 A HA -0.217 4.099 4.320 -0.007 0.000 0.217 272 A C 1.905 179.533 177.584 0.074 0.000 1.181 272 A CA 2.074 54.166 52.037 0.091 0.000 0.623 272 A CB -0.610 18.434 19.000 0.073 0.000 0.818 272 A HN 0.455 nan 8.150 nan 0.000 0.443 273 E N -1.213 119.022 120.200 0.058 0.000 2.107 273 E HA -0.115 4.231 4.350 -0.007 0.000 0.191 273 E C 1.577 178.210 176.600 0.055 0.000 0.982 273 E CA 1.003 57.417 56.400 0.022 0.000 0.809 273 E CB -0.346 29.331 29.700 -0.038 0.000 0.756 273 E HN 0.578 nan 8.360 nan 0.000 0.459 274 F N 1.424 121.367 119.950 -0.011 0.000 2.095 274 F HA -0.207 4.316 4.527 -0.007 0.000 0.298 274 F C 1.826 177.632 175.800 0.010 0.000 1.104 274 F CA 1.755 59.760 58.000 0.008 0.000 1.232 274 F CB -0.039 38.979 39.000 0.030 0.000 0.987 274 F HN -0.097 nan 8.300 nan 0.000 0.475 275 K N 0.184 120.636 120.400 0.088 0.000 2.032 275 K HA -0.211 4.105 4.320 -0.007 0.000 0.209 275 K C 2.083 178.629 176.600 -0.090 0.000 1.048 275 K CA 1.941 58.227 56.287 -0.001 0.000 0.927 275 K CB -0.241 32.311 32.500 0.088 0.000 0.712 275 K HN 0.260 nan 8.250 nan 0.000 0.441 276 K N 0.389 120.754 120.400 -0.058 0.000 2.147 276 K HA -0.108 4.208 4.320 -0.007 0.000 0.205 276 K C 2.036 178.575 176.600 -0.102 0.000 1.049 276 K CA 1.190 57.439 56.287 -0.063 0.000 0.936 276 K CB 0.052 32.532 32.500 -0.035 0.000 0.722 276 K HN 0.071 nan 8.250 nan 0.000 0.446 277 R N -0.517 119.890 120.500 -0.155 0.000 2.246 277 R HA -0.002 4.334 4.340 -0.007 0.000 0.199 277 R C 1.953 178.112 176.300 -0.235 0.000 0.984 277 R CA 1.428 57.426 56.100 -0.169 0.000 1.015 277 R CB 0.318 30.530 30.300 -0.145 0.000 0.930 277 R HN 0.278 nan 8.270 nan 0.000 0.475 278 T N -5.036 109.303 114.554 -0.358 0.000 2.964 278 T HA 0.208 4.553 4.350 -0.007 0.000 0.249 278 T C 1.526 176.079 174.700 -0.245 0.000 1.000 278 T CA 0.480 62.358 62.100 -0.370 0.000 0.992 278 T CB 0.895 69.359 68.868 -0.673 0.000 1.087 278 T HN 0.233 nan 8.240 nan 0.000 0.489 279 G N 1.386 110.066 108.800 -0.199 0.000 2.168 279 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.263 279 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.263 279 G C -0.133 174.718 174.900 -0.081 0.000 0.977 279 G CA 0.353 45.387 45.100 -0.110 0.000 0.659 279 G HN 0.731 nan 8.290 nan 0.000 0.533 280 L N 1.627 122.791 121.223 -0.099 0.000 2.349 280 L HA 0.632 4.968 4.340 -0.007 0.000 0.275 280 L C -1.720 175.226 176.870 0.127 0.000 1.115 280 L CA -2.184 52.669 54.840 0.022 0.000 0.820 280 L CB 0.605 42.714 42.059 0.083 0.000 1.135 280 L HN -0.097 nan 8.230 nan 0.000 0.445 281 P HA 0.211 nan 4.420 nan 0.000 0.269 281 P C -1.195 176.237 177.300 0.220 0.000 1.209 281 P CA -0.212 62.980 63.100 0.154 0.000 0.776 281 P CB 0.513 32.298 31.700 0.141 0.000 0.876 282 T N -0.669 113.982 114.554 0.162 0.000 2.912 282 T HA 0.842 5.188 4.350 -0.007 0.000 0.288 282 T C -0.577 174.140 174.700 0.029 0.000 1.030 282 T CA -0.860 61.325 62.100 0.142 0.000 1.020 282 T CB 1.838 70.784 68.868 0.130 0.000 1.056 282 T HN 0.391 nan 8.240 nan 0.000 0.480 283 A N 0.880 123.714 122.820 0.024 0.000 2.435 283 A HA 0.950 5.266 4.320 -0.007 0.000 0.296 283 A C -0.199 177.379 177.584 -0.011 0.000 1.147 283 A CA -0.952 51.037 52.037 -0.079 0.000 0.775 283 A CB 1.917 20.779 19.000 -0.230 0.000 1.340 283 A HN 1.115 nan 8.150 nan 0.000 0.427 284 T N 0.045 114.592 114.554 -0.012 0.000 3.012 284 T HA 0.395 4.741 4.350 -0.007 0.000 0.330 284 T C -0.816 173.922 174.700 0.063 0.000 1.321 284 T CA -0.178 61.936 62.100 0.023 0.000 1.067 284 T CB 0.862 69.746 68.868 0.026 0.000 1.235 284 T HN 0.931 nan 8.240 nan 0.000 0.479 285 N N 4.051 122.787 118.700 0.061 0.000 2.235 285 N HA 0.199 4.935 4.740 -0.007 0.000 0.231 285 N C 0.551 176.021 175.510 -0.067 0.000 1.177 285 N CA -0.253 52.832 53.050 0.058 0.000 0.874 285 N CB 0.446 38.920 38.487 -0.022 0.000 1.097 285 N HN 0.572 nan 8.380 nan 0.000 0.518 286 M N -0.184 119.391 119.600 -0.043 0.000 2.227 286 M HA 0.305 4.781 4.480 -0.007 0.000 0.226 286 M C 1.229 177.492 176.300 -0.063 0.000 1.423 286 M CA 0.379 55.628 55.300 -0.086 0.000 1.055 286 M CB 0.557 33.122 32.600 -0.059 0.000 1.572 286 M HN 0.127 nan 8.290 nan 0.000 0.567 287 I N -2.477 118.088 120.570 -0.009 0.000 4.082 287 I HA 0.559 4.725 4.170 -0.007 0.000 0.337 287 I C 0.358 176.514 176.117 0.065 0.000 1.352 287 I CA -0.253 61.058 61.300 0.018 0.000 1.097 287 I CB 0.709 38.726 38.000 0.028 0.000 1.048 287 I HN 0.024 nan 8.210 nan 0.000 0.393 288 A N 1.326 124.204 122.820 0.096 0.000 3.409 288 A HA 0.476 4.792 4.320 -0.007 0.000 0.282 288 A C 0.619 178.384 177.584 0.301 0.000 1.064 288 A CA 0.144 52.291 52.037 0.183 0.000 0.889 288 A CB -0.526 18.592 19.000 0.197 0.000 1.251 288 A HN 0.354 nan 8.150 nan 0.000 0.538 289 T N -3.087 111.522 114.554 0.092 0.000 3.044 289 T HA 0.392 4.738 4.350 -0.007 0.000 0.260 289 T C 0.099 174.373 174.700 -0.710 0.000 1.019 289 T CA 0.650 62.702 62.100 -0.080 0.000 0.921 289 T CB -0.382 68.253 68.868 -0.388 0.000 1.053 289 T HN 0.611 nan 8.240 nan 0.000 0.533 290 D N -1.198 118.871 120.400 -0.552 0.000 2.664 290 D HA 0.308 4.944 4.640 -0.007 0.000 0.292 290 D C 0.118 176.304 176.300 -0.190 0.000 1.214 290 D CA -1.117 52.421 54.000 -0.770 0.000 0.932 290 D CB 0.129 40.711 40.800 -0.364 0.000 1.420 290 D HN -0.128 nan 8.370 nan 0.000 0.471 291 Y N -0.679 119.657 120.300 0.060 0.000 2.293 291 Y HA 0.026 4.572 4.550 -0.007 0.000 0.291 291 Y C 2.244 178.244 175.900 0.168 0.000 1.137 291 Y CA 1.077 59.324 58.100 0.243 0.000 1.202 291 Y CB -0.130 38.451 38.460 0.201 0.000 0.990 291 Y HN 0.303 nan 8.280 nan 0.000 0.537 292 K N 0.685 121.241 120.400 0.260 0.000 2.057 292 K HA -0.147 4.169 4.320 -0.007 0.000 0.206 292 K C 1.860 178.625 176.600 0.276 0.000 1.050 292 K CA 1.560 57.985 56.287 0.230 0.000 0.935 292 K CB -0.293 32.320 32.500 0.189 0.000 0.715 292 K HN 0.336 nan 8.250 nan 0.000 0.439 293 Q N -0.301 119.625 119.800 0.209 0.000 2.084 293 Q HA -0.138 4.198 4.340 -0.007 0.000 0.202 293 Q C 1.937 178.080 176.000 0.239 0.000 0.978 293 Q CA 1.402 57.331 55.803 0.211 0.000 0.844 293 Q CB -0.208 28.596 28.738 0.110 0.000 0.898 293 Q HN 0.208 nan 8.270 nan 0.000 0.426 294 L N 0.949 122.320 121.223 0.246 0.000 2.093 294 L HA -0.201 4.135 4.340 -0.007 0.000 0.208 294 L C 2.343 179.347 176.870 0.223 0.000 1.085 294 L CA 1.767 56.759 54.840 0.254 0.000 0.755 294 L CB -0.529 41.715 42.059 0.307 0.000 0.904 294 L HN 0.209 nan 8.230 nan 0.000 0.435 295 Q N -1.621 118.292 119.800 0.189 0.000 2.061 295 Q HA -0.269 4.067 4.340 -0.007 0.000 0.204 295 Q C 2.152 178.108 176.000 -0.073 0.000 0.984 295 Q CA 2.325 58.155 55.803 0.045 0.000 0.846 295 Q CB -0.307 28.384 28.738 -0.079 0.000 0.902 295 Q HN 0.610 nan 8.270 nan 0.000 0.421 296 Y N -0.396 119.981 120.300 0.128 0.000 2.314 296 Y HA -0.066 4.481 4.550 -0.006 0.000 0.293 296 Y C 2.309 178.267 175.900 0.097 0.000 1.129 296 Y CA 0.919 59.078 58.100 0.099 0.000 1.201 296 Y CB -0.480 38.028 38.460 0.081 0.000 0.999 296 Y HN 0.259 nan 8.280 nan 0.000 0.541 297 A N -0.375 122.583 122.820 0.230 0.000 1.902 297 A HA -0.157 4.159 4.320 -0.007 0.000 0.217 297 A C 2.382 180.051 177.584 0.141 0.000 1.181 297 A CA 2.049 54.189 52.037 0.171 0.000 0.623 297 A CB -1.178 17.918 19.000 0.160 0.000 0.818 297 A HN 0.242 nan 8.150 nan 0.000 0.443 298 V N -0.434 119.567 119.914 0.145 0.000 2.358 298 V HA -0.288 3.827 4.120 -0.007 0.000 0.246 298 V C 2.657 178.780 176.094 0.049 0.000 1.047 298 V CA 2.232 64.603 62.300 0.118 0.000 1.035 298 V CB -0.779 31.163 31.823 0.198 0.000 0.658 298 V HN 0.675 nan 8.190 nan 0.000 0.452 299 Q N -0.591 119.235 119.800 0.043 0.000 2.124 299 Q HA -0.126 4.210 4.340 -0.007 0.000 0.202 299 Q C 2.003 178.039 176.000 0.060 0.000 0.977 299 Q CA 1.501 57.319 55.803 0.026 0.000 0.850 299 Q CB -0.053 28.696 28.738 0.019 0.000 0.901 299 Q HN 0.577 nan 8.270 nan 0.000 0.429 300 L N -0.235 121.048 121.223 0.100 0.000 2.567 300 L HA 0.123 4.459 4.340 -0.007 0.000 0.225 300 L C -0.308 176.606 176.870 0.073 0.000 1.119 300 L CA -0.114 54.783 54.840 0.095 0.000 0.871 300 L CB -0.180 41.954 42.059 0.125 0.000 1.036 300 L HN 0.249 nan 8.230 nan 0.000 0.459 301 N N -0.504 118.235 118.700 0.066 0.000 2.671 301 N HA -0.194 4.542 4.740 -0.007 0.000 0.261 301 N C 0.737 176.292 175.510 0.075 0.000 1.053 301 N CA 0.400 53.486 53.050 0.060 0.000 0.732 301 N CB -0.784 37.725 38.487 0.038 0.000 0.887 301 N HN 0.182 nan 8.380 nan 0.000 0.546 302 S N -0.868 114.886 115.700 0.090 0.000 2.456 302 S HA 0.132 4.598 4.470 -0.007 0.000 0.224 302 S C 0.642 175.297 174.600 0.092 0.000 1.035 302 S CA 0.233 58.491 58.200 0.096 0.000 0.940 302 S CB 0.987 64.248 63.200 0.103 0.000 0.799 302 S HN 0.250 nan 8.310 nan 0.000 0.508 303 V N 2.540 122.504 119.914 0.083 0.000 2.577 303 V HA 0.321 4.437 4.120 -0.007 0.000 0.303 303 V C -0.263 175.861 176.094 0.050 0.000 1.042 303 V CA -0.678 61.660 62.300 0.063 0.000 0.872 303 V CB 2.054 33.915 31.823 0.064 0.000 0.998 303 V HN 0.186 nan 8.190 nan 0.000 0.423 304 D N 3.292 123.707 120.400 0.026 0.000 2.277 304 D HA 0.196 4.831 4.640 -0.007 0.000 0.209 304 D C 0.337 176.610 176.300 -0.045 0.000 0.970 304 D CA 1.262 55.267 54.000 0.007 0.000 0.874 304 D CB 1.106 41.912 40.800 0.010 0.000 0.982 304 D HN 0.407 nan 8.370 nan 0.000 0.504 305 I N 2.948 123.453 120.570 -0.109 0.000 2.495 305 I HA 0.174 4.339 4.170 -0.007 0.000 0.277 305 I C -2.555 173.459 176.117 -0.172 0.000 1.045 305 I CA -1.971 59.210 61.300 -0.199 0.000 1.135 305 I CB 2.371 40.122 38.000 -0.415 0.000 1.241 305 I HN -0.316 nan 8.210 nan 0.000 0.469 306 P HA 0.146 nan 4.420 nan 0.000 0.276 306 P C -0.467 176.674 177.300 -0.265 0.000 1.253 306 P CA -0.073 62.956 63.100 -0.118 0.000 0.766 306 P CB 0.753 32.395 31.700 -0.098 0.000 0.845 307 L N 3.244 124.371 121.223 -0.160 0.000 2.375 307 L HA 0.293 4.629 4.340 -0.007 0.000 0.276 307 L C 1.119 177.887 176.870 -0.170 0.000 1.162 307 L CA -0.498 54.203 54.840 -0.231 0.000 0.991 307 L CB 0.056 42.096 42.059 -0.032 0.000 1.315 307 L HN 0.355 nan 8.230 nan 0.000 0.431 308 A N 1.915 124.423 122.820 -0.521 0.000 3.126 308 A HA 0.072 4.387 4.320 -0.007 0.000 0.268 308 A C 0.255 177.663 177.584 -0.294 0.000 1.605 308 A CA -0.536 51.203 52.037 -0.497 0.000 1.305 308 A CB -0.479 18.067 19.000 -0.756 0.000 1.160 308 A HN 0.628 nan 8.150 nan 0.000 0.609 309 D N 1.344 121.584 120.400 -0.267 0.000 2.502 309 D HA -0.074 4.562 4.640 -0.007 0.000 0.249 309 D C 1.555 177.710 176.300 -0.243 0.000 1.188 309 D CA 0.486 54.327 54.000 -0.265 0.000 0.890 309 D CB 0.381 40.963 40.800 -0.363 0.000 1.140 309 D HN 0.582 nan 8.370 nan 0.000 0.505 310 C N 3.454 122.715 119.300 -0.066 0.000 2.419 310 C HA -0.085 4.371 4.460 -0.007 0.000 0.283 310 C C 2.121 177.039 174.990 -0.121 0.000 1.373 310 C CA 0.487 59.462 59.018 -0.071 0.000 1.781 310 C CB -1.520 26.151 27.740 -0.115 0.000 1.886 310 C HN 0.735 nan 8.230 nan 0.000 0.520 311 H N 1.217 120.301 119.070 0.023 0.000 2.423 311 H HA 0.028 4.579 4.556 -0.007 0.000 0.297 311 H C 1.810 177.264 175.328 0.211 0.000 1.075 311 H CA 2.396 58.549 56.048 0.175 0.000 1.342 311 H CB -0.364 29.565 29.762 0.279 0.000 1.395 311 H HN 0.794 nan 8.280 nan 0.000 0.530 312 F N -4.404 115.685 119.950 0.232 0.000 2.704 312 F HA 0.263 4.786 4.527 -0.006 0.000 0.304 312 F C 0.944 176.653 175.800 -0.152 0.000 1.094 312 F CA -0.863 57.077 58.000 -0.100 0.000 1.275 312 F CB -0.454 38.449 39.000 -0.161 0.000 1.073 312 F HN -0.036 nan 8.300 nan 0.000 0.586 313 W N 2.568 123.840 121.300 -0.047 0.000 3.013 313 W HA 0.294 4.950 4.660 -0.007 0.000 0.280 313 W C 0.469 176.991 176.519 0.006 0.000 1.249 313 W CA 1.601 58.941 57.345 -0.008 0.000 1.577 313 W CB 0.156 29.560 29.460 -0.093 0.000 1.057 313 W HN 0.246 nan 8.180 nan 0.000 0.613 314 T N -3.249 111.419 114.554 0.189 0.000 0.541 314 T HA -0.327 4.019 4.350 -0.007 0.000 0.774 314 T C 0.444 175.184 174.700 0.066 0.000 0.992 314 T CA 0.543 62.711 62.100 0.113 0.000 4.077 314 T CB -0.806 68.135 68.868 0.121 0.000 2.303 314 T HN 0.121 nan 8.240 nan 0.000 0.398 315 M N 1.184 120.774 119.600 -0.017 0.000 2.099 315 M HA -0.093 4.383 4.480 -0.007 0.000 0.262 315 M C 2.800 179.037 176.300 -0.105 0.000 1.067 315 M CA 2.306 57.553 55.300 -0.090 0.000 1.124 315 M CB -0.487 32.011 32.600 -0.169 0.000 1.353 315 M HN 0.735 nan 8.290 nan 0.000 0.410 316 Q N -0.252 119.485 119.800 -0.105 0.000 2.124 316 Q HA -0.109 4.227 4.340 -0.007 0.000 0.202 316 Q C 2.191 178.189 176.000 -0.003 0.000 0.977 316 Q CA 1.462 57.210 55.803 -0.092 0.000 0.850 316 Q CB -0.328 28.387 28.738 -0.039 0.000 0.901 316 Q HN 0.686 nan 8.270 nan 0.000 0.429 317 G N 0.484 109.341 108.800 0.095 0.000 2.403 317 G HA2 -0.130 3.825 3.960 -0.007 0.000 0.216 317 G HA3 -0.130 3.825 3.960 -0.007 0.000 0.216 317 G C 1.483 176.420 174.900 0.062 0.000 1.154 317 G CA 0.708 45.932 45.100 0.207 0.000 0.784 317 G HN 0.394 nan 8.290 nan 0.000 0.538 318 A N 0.296 123.137 122.820 0.035 0.000 1.902 318 A HA 0.081 4.397 4.320 -0.007 0.000 0.217 318 A C 2.569 180.106 177.584 -0.077 0.000 1.181 318 A CA 1.741 53.763 52.037 -0.026 0.000 0.623 318 A CB -0.573 18.497 19.000 0.116 0.000 0.818 318 A HN 0.234 nan 8.150 nan 0.000 0.443 319 V N -0.167 119.646 119.914 -0.169 0.000 2.358 319 V HA -0.227 3.889 4.120 -0.007 0.000 0.246 319 V C 3.046 179.003 176.094 -0.228 0.000 1.047 319 V CA 1.798 63.922 62.300 -0.294 0.000 1.035 319 V CB -1.195 30.483 31.823 -0.241 0.000 0.658 319 V HN 0.613 nan 8.190 nan 0.000 0.452 320 A N -0.091 122.651 122.820 -0.130 0.000 1.908 320 A HA -0.178 4.138 4.320 -0.007 0.000 0.218 320 A C 2.392 179.907 177.584 -0.115 0.000 1.181 320 A CA 2.182 54.171 52.037 -0.079 0.000 0.627 320 A CB -0.700 18.329 19.000 0.049 0.000 0.818 320 A HN 0.348 nan 8.150 nan 0.000 0.445 321 V N -0.079 119.723 119.914 -0.187 0.000 2.343 321 V HA -0.185 3.931 4.120 -0.007 0.000 0.247 321 V C 2.828 178.855 176.094 -0.112 0.000 1.051 321 V CA 1.923 64.072 62.300 -0.250 0.000 1.036 321 V CB -1.524 29.937 31.823 -0.603 0.000 0.654 321 V HN 0.618 nan 8.190 nan 0.000 0.451 322 G N -0.520 108.181 108.800 -0.165 0.000 2.440 322 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.218 322 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.218 322 G C 1.463 176.254 174.900 -0.181 0.000 1.154 322 G CA 0.998 45.913 45.100 -0.307 0.000 0.767 322 G HN 0.574 nan 8.290 nan 0.000 0.552 323 E N -0.440 119.667 120.200 -0.156 0.000 2.051 323 E HA -0.096 4.250 4.350 -0.007 0.000 0.192 323 E C 2.406 178.930 176.600 -0.127 0.000 0.991 323 E CA 0.769 57.130 56.400 -0.064 0.000 0.799 323 E CB -0.189 29.505 29.700 -0.011 0.000 0.748 323 E HN 0.325 nan 8.360 nan 0.000 0.449 324 L N 0.664 121.760 121.223 -0.212 0.000 2.046 324 L HA -0.173 4.163 4.340 -0.007 0.000 0.208 324 L C 2.225 178.945 176.870 -0.252 0.000 1.077 324 L CA 1.518 56.119 54.840 -0.398 0.000 0.747 324 L CB -0.378 41.403 42.059 -0.463 0.000 0.896 324 L HN 0.228 nan 8.230 nan 0.000 0.432 325 C N -0.521 118.724 119.300 -0.092 0.000 2.413 325 C HA -0.161 4.295 4.460 -0.007 0.000 0.276 325 C C 2.627 177.639 174.990 0.038 0.000 1.248 325 C CA 1.257 60.289 59.018 0.023 0.000 1.742 325 C CB -1.436 26.348 27.740 0.073 0.000 2.017 325 C HN 0.731 nan 8.230 nan 0.000 0.481 326 N N 0.731 119.425 118.700 -0.011 0.000 2.309 326 N HA -0.112 4.624 4.740 -0.007 0.000 0.182 326 N C 1.671 177.193 175.510 0.020 0.000 1.018 326 N CA 1.243 54.287 53.050 -0.010 0.000 0.876 326 N CB -0.172 38.279 38.487 -0.061 0.000 0.972 326 N HN 0.465 nan 8.380 nan 0.000 0.434 327 E N -1.469 118.738 120.200 0.012 0.000 2.230 327 E HA -0.050 4.296 4.350 -0.007 0.000 0.192 327 E C 0.301 177.125 176.600 0.372 0.000 0.987 327 E CA 0.494 56.959 56.400 0.108 0.000 0.841 327 E CB -0.066 29.631 29.700 -0.005 0.000 0.783 327 E HN 0.548 nan 8.360 nan 0.000 0.481 328 W N 0.423 121.731 121.300 0.013 0.000 2.818 328 W HA 0.369 5.025 4.660 -0.008 0.000 0.403 328 W C 0.894 177.421 176.519 0.013 0.000 0.991 328 W CA -0.148 57.206 57.345 0.015 0.000 1.925 328 W CB 0.226 29.699 29.460 0.022 0.000 1.166 328 W HN 0.116 nan 8.180 nan 0.000 0.605 329 G N 1.200 110.119 108.800 0.199 0.000 2.176 329 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.252 329 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.252 329 G C 0.196 175.157 174.900 0.102 0.000 1.024 329 G CA 0.330 45.499 45.100 0.115 0.000 0.755 329 G HN 0.204 nan 8.290 nan 0.000 0.507 330 M N -0.511 119.159 119.600 0.117 0.000 2.753 330 M HA 0.638 5.114 4.480 -0.007 0.000 0.299 330 M C 0.042 176.376 176.300 0.056 0.000 1.219 330 M CA -0.408 54.941 55.300 0.082 0.000 0.900 330 M CB 1.937 34.597 32.600 0.100 0.000 1.628 330 M HN 0.049 nan 8.290 nan 0.000 0.502 331 T N 0.483 115.051 114.554 0.024 0.000 2.840 331 T HA 0.240 4.586 4.350 -0.007 0.000 0.287 331 T C -1.532 173.186 174.700 0.029 0.000 0.991 331 T CA -0.444 61.673 62.100 0.027 0.000 0.964 331 T CB 0.576 69.435 68.868 -0.014 0.000 0.954 331 T HN 0.582 nan 8.240 nan 0.000 0.438 332 W N 3.480 124.715 121.300 -0.108 0.000 2.216 332 W HA 0.527 5.184 4.660 -0.006 0.000 0.326 332 W C 0.422 176.863 176.519 -0.129 0.000 1.319 332 W CA 0.473 57.737 57.345 -0.134 0.000 1.213 332 W CB 0.411 29.787 29.460 -0.140 0.000 1.171 332 W HN 0.808 nan 8.180 nan 0.000 0.557 333 G N 2.215 110.511 108.800 -0.839 0.000 3.015 333 G HA2 0.565 4.521 3.960 -0.007 0.000 0.281 333 G HA3 0.565 4.521 3.960 -0.007 0.000 0.281 333 G C -1.626 172.372 174.900 -1.502 0.000 1.386 333 G CA -0.837 43.727 45.100 -0.892 0.000 0.959 333 G HN 0.494 nan 8.290 nan 0.000 0.522 334 S N -1.170 114.018 115.700 -0.853 0.000 2.619 334 S HA 0.413 4.878 4.470 -0.007 0.000 0.280 334 S C -0.822 173.676 174.600 -0.170 0.000 1.150 334 S CA -0.778 57.075 58.200 -0.578 0.000 0.978 334 S CB 0.793 63.734 63.200 -0.431 0.000 1.041 334 S HN 0.871 nan 8.310 nan 0.000 0.485 335 H N 2.825 121.830 119.070 -0.108 0.000 2.547 335 H HA 0.660 5.212 4.556 -0.007 0.000 0.362 335 H C -0.541 174.906 175.328 0.200 0.000 1.181 335 H CA 0.210 56.316 56.048 0.097 0.000 1.376 335 H CB 1.498 31.404 29.762 0.241 0.000 1.488 335 H HN 0.570 nan 8.280 nan 0.000 0.583 336 S N 2.548 117.981 115.700 -0.445 0.000 2.549 336 S HA 0.415 4.881 4.470 -0.007 0.000 0.280 336 S C -1.272 173.255 174.600 -0.121 0.000 1.109 336 S CA -0.837 57.323 58.200 -0.067 0.000 0.905 336 S CB 1.153 64.577 63.200 0.373 0.000 1.081 336 S HN 0.864 nan 8.310 nan 0.000 0.477 337 N N 1.528 120.229 118.700 0.003 0.000 2.402 337 N HA 0.414 5.150 4.740 -0.007 0.000 0.294 337 N C -1.351 173.892 175.510 -0.444 0.000 1.203 337 N CA -1.000 51.903 53.050 -0.245 0.000 0.838 337 N CB 0.669 39.109 38.487 -0.077 0.000 1.306 337 N HN 0.673 nan 8.380 nan 0.000 0.510 338 N N 0.682 118.818 118.700 -0.941 0.000 2.294 338 N HA -0.019 4.717 4.740 -0.007 0.000 0.263 338 N C -1.056 174.123 175.510 -0.553 0.000 1.281 338 N CA 0.857 53.412 53.050 -0.826 0.000 0.846 338 N CB -0.059 37.849 38.487 -0.965 0.000 1.061 338 N HN 0.544 nan 8.380 nan 0.000 0.478 339 H N -0.331 118.475 119.070 -0.441 0.000 3.008 339 H HA 0.549 5.101 4.556 -0.007 0.000 0.354 339 H C -1.113 174.281 175.328 0.111 0.000 1.252 339 H CA -0.999 55.011 56.048 -0.064 0.000 1.117 339 H CB 0.378 30.163 29.762 0.038 0.000 1.857 339 H HN 0.204 nan 8.280 nan 0.000 0.547 340 F N 0.301 120.591 119.950 0.566 0.000 2.213 340 F HA 0.133 4.656 4.527 -0.007 0.000 0.297 340 F C 1.599 177.629 175.800 0.383 0.000 1.094 340 F CA 0.102 58.444 58.000 0.569 0.000 1.121 340 F CB 0.512 39.760 39.000 0.413 0.000 1.622 340 F HN 0.825 nan 8.300 nan 0.000 0.521 341 D N -0.593 120.049 120.400 0.403 0.000 2.347 341 D HA -0.035 4.600 4.640 -0.007 0.000 0.213 341 D C 1.852 178.063 176.300 -0.149 0.000 0.985 341 D CA 0.909 54.814 54.000 -0.158 0.000 0.879 341 D CB -0.450 40.234 40.800 -0.194 0.000 0.919 341 D HN 0.429 nan 8.370 nan 0.000 0.526 342 I N 0.715 121.300 120.570 0.025 0.000 2.233 342 I HA -0.214 3.952 4.170 -0.007 0.000 0.243 342 I C 2.226 178.328 176.117 -0.025 0.000 1.093 342 I CA 0.826 62.110 61.300 -0.026 0.000 1.380 342 I CB -0.251 37.772 38.000 0.038 0.000 1.067 342 I HN -0.093 nan 8.210 nan 0.000 0.413 343 S N 0.956 116.710 115.700 0.089 0.000 2.382 343 S HA -0.162 4.303 4.470 -0.007 0.000 0.228 343 S C 1.927 176.449 174.600 -0.131 0.000 1.027 343 S CA 1.124 59.377 58.200 0.089 0.000 0.991 343 S CB -0.390 62.907 63.200 0.162 0.000 0.823 343 S HN 0.276 nan 8.310 nan 0.000 0.469 344 L N 1.950 123.041 121.223 -0.220 0.000 2.042 344 L HA -0.101 4.235 4.340 -0.007 0.000 0.210 344 L C 2.324 179.020 176.870 -0.290 0.000 1.076 344 L CA 2.023 56.688 54.840 -0.291 0.000 0.749 344 L CB -1.094 40.690 42.059 -0.458 0.000 0.893 344 L HN 0.259 nan 8.230 nan 0.000 0.432 345 A N -1.070 121.474 122.820 -0.460 0.000 1.898 345 A HA -0.204 4.112 4.320 -0.007 0.000 0.216 345 A C 2.255 179.840 177.584 0.001 0.000 1.181 345 A CA 1.907 53.659 52.037 -0.475 0.000 0.620 345 A CB -0.496 18.123 19.000 -0.635 0.000 0.819 345 A HN 0.508 nan 8.150 nan 0.000 0.442 346 M N -0.290 119.283 119.600 -0.046 0.000 2.065 346 M HA -0.229 4.247 4.480 -0.007 0.000 0.259 346 M C 2.519 178.826 176.300 0.013 0.000 1.069 346 M CA 2.479 57.768 55.300 -0.018 0.000 1.110 346 M CB -0.635 31.913 32.600 -0.086 0.000 1.328 346 M HN 0.709 nan 8.290 nan 0.000 0.405 347 M N -1.363 118.232 119.600 -0.008 0.000 2.213 347 M HA -0.101 4.375 4.480 -0.007 0.000 0.263 347 M C 1.670 178.020 176.300 0.083 0.000 1.062 347 M CA 1.766 57.090 55.300 0.041 0.000 1.105 347 M CB -1.073 31.548 32.600 0.036 0.000 1.385 347 M HN 0.054 nan 8.290 nan 0.000 0.417 348 T N 0.196 114.797 114.554 0.078 0.000 2.701 348 T HA -0.123 4.223 4.350 -0.007 0.000 0.263 348 T C 1.807 176.498 174.700 -0.015 0.000 1.040 348 T CA 1.659 63.799 62.100 0.067 0.000 1.147 348 T CB -0.634 68.340 68.868 0.176 0.000 0.865 348 T HN 0.532 nan 8.240 nan 0.000 0.426 349 H N 0.246 119.339 119.070 0.039 0.000 2.387 349 H HA -0.001 4.551 4.556 -0.007 0.000 0.299 349 H C 2.465 177.741 175.328 -0.086 0.000 1.090 349 H CA 1.131 57.170 56.048 -0.016 0.000 1.332 349 H CB -0.400 29.351 29.762 -0.019 0.000 1.386 349 H HN 0.173 nan 8.280 nan 0.000 0.516 350 V N 1.046 120.972 119.914 0.021 0.000 2.270 350 V HA -0.237 3.878 4.120 -0.007 0.000 0.245 350 V C 2.839 178.791 176.094 -0.236 0.000 1.043 350 V CA 1.614 63.863 62.300 -0.085 0.000 1.014 350 V CB -0.963 30.855 31.823 -0.008 0.000 0.645 350 V HN 0.458 nan 8.190 nan 0.000 0.447 351 A N -0.106 122.620 122.820 -0.156 0.000 1.972 351 A HA -0.121 4.194 4.320 -0.007 0.000 0.219 351 A C 2.387 179.809 177.584 -0.271 0.000 1.169 351 A CA 1.993 53.848 52.037 -0.302 0.000 0.635 351 A CB -0.749 18.298 19.000 0.078 0.000 0.810 351 A HN 0.596 nan 8.150 nan 0.000 0.446 352 A N -0.465 122.256 122.820 -0.164 0.000 1.972 352 A HA 0.188 4.503 4.320 -0.007 0.000 0.219 352 A C 2.206 179.698 177.584 -0.154 0.000 1.169 352 A CA 1.875 53.828 52.037 -0.141 0.000 0.635 352 A CB -0.612 18.312 19.000 -0.126 0.000 0.810 352 A HN 1.112 nan 8.150 nan 0.000 0.446 353 A N -1.860 120.845 122.820 -0.190 0.000 2.308 353 A HA 0.319 4.635 4.320 -0.007 0.000 0.217 353 A C 0.681 178.123 177.584 -0.238 0.000 1.216 353 A CA 0.032 51.965 52.037 -0.173 0.000 0.864 353 A CB -0.628 18.278 19.000 -0.156 0.000 0.902 353 A HN 0.440 nan 8.150 nan 0.000 0.499 354 C N 2.792 121.853 119.300 -0.397 0.000 2.499 354 C HA 0.446 4.901 4.460 -0.007 0.000 0.386 354 C C -1.865 172.960 174.990 -0.276 0.000 1.293 354 C CA -1.139 57.586 59.018 -0.489 0.000 1.884 354 C CB 0.245 27.398 27.740 -0.979 0.000 2.509 354 C HN 0.451 nan 8.230 nan 0.000 0.566 355 P HA 0.501 nan 4.420 nan 0.000 0.278 355 P C 0.417 177.635 177.300 -0.137 0.000 1.258 355 P CA 0.853 63.857 63.100 -0.160 0.000 0.811 355 P CB 0.867 32.443 31.700 -0.207 0.000 1.063 356 G N 0.955 109.685 108.800 -0.117 0.000 2.525 356 G HA2 -0.222 3.733 3.960 -0.007 0.000 0.248 356 G HA3 -0.222 3.733 3.960 -0.007 0.000 0.248 356 G C -0.653 174.220 174.900 -0.044 0.000 1.238 356 G CA 0.091 45.145 45.100 -0.077 0.000 0.926 356 G HN 0.757 nan 8.290 nan 0.000 0.574 357 E N 0.816 121.006 120.200 -0.016 0.000 2.081 357 E HA 0.568 4.914 4.350 -0.007 0.000 0.281 357 E C 0.735 177.357 176.600 0.038 0.000 0.986 357 E CA -0.422 55.983 56.400 0.008 0.000 0.796 357 E CB 0.196 29.904 29.700 0.013 0.000 1.085 357 E HN 0.897 nan 8.360 nan 0.000 0.398 358 I N 0.656 121.261 120.570 0.059 0.000 2.707 358 I HA 0.624 4.789 4.170 -0.007 0.000 0.309 358 I C 0.177 176.358 176.117 0.108 0.000 1.001 358 I CA -0.926 60.457 61.300 0.139 0.000 1.129 358 I CB 2.041 40.182 38.000 0.234 0.000 1.308 358 I HN 0.329 nan 8.210 nan 0.000 0.466 359 T N 2.408 117.019 114.554 0.096 0.000 2.902 359 T HA 0.628 4.974 4.350 -0.007 0.000 0.280 359 T C 0.189 174.919 174.700 0.051 0.000 0.992 359 T CA -0.248 61.879 62.100 0.045 0.000 1.015 359 T CB 1.017 69.872 68.868 -0.022 0.000 1.044 359 T HN 0.893 nan 8.240 nan 0.000 0.520 360 A N 3.254 126.095 122.820 0.035 0.000 2.540 360 A HA 0.391 4.707 4.320 -0.007 0.000 0.239 360 A C 0.713 178.286 177.584 -0.018 0.000 1.061 360 A CA -0.274 51.773 52.037 0.016 0.000 0.758 360 A CB -0.780 18.208 19.000 -0.020 0.000 0.991 360 A HN 0.909 nan 8.150 nan 0.000 0.502 361 I N -0.254 120.319 120.570 0.004 0.000 2.638 361 I HA 0.340 4.506 4.170 -0.007 0.000 0.286 361 I C -0.654 175.421 176.117 -0.069 0.000 1.088 361 I CA -0.796 60.482 61.300 -0.037 0.000 1.397 361 I CB 0.484 38.514 38.000 0.049 0.000 1.414 361 I HN 0.436 nan 8.210 nan 0.000 0.566 362 D N 3.317 123.655 120.400 -0.103 0.000 2.382 362 D HA 0.333 4.969 4.640 -0.007 0.000 0.245 362 D C -0.084 176.263 176.300 0.078 0.000 1.120 362 D CA 0.218 54.146 54.000 -0.120 0.000 0.890 362 D CB 1.349 42.039 40.800 -0.183 0.000 1.201 362 D HN 0.720 nan 8.370 nan 0.000 0.433 363 T N 0.518 115.180 114.554 0.180 0.000 2.956 363 T HA 0.235 4.581 4.350 -0.007 0.000 0.312 363 T C -0.312 174.657 174.700 0.449 0.000 1.151 363 T CA -0.578 61.765 62.100 0.404 0.000 1.024 363 T CB 0.706 69.804 68.868 0.384 0.000 1.140 363 T HN 0.340 nan 8.240 nan 0.000 0.473 364 H N 2.640 121.975 119.070 0.442 0.000 2.526 364 H HA 0.260 4.811 4.556 -0.007 0.000 0.274 364 H C 1.338 176.747 175.328 0.135 0.000 0.999 364 H CA 0.047 56.278 56.048 0.304 0.000 1.157 364 H CB 0.238 30.032 29.762 0.053 0.000 1.407 364 H HN 0.600 nan 8.280 nan 0.000 0.568 365 W N 1.727 123.023 121.300 -0.007 0.000 2.342 365 W HA -0.214 4.442 4.660 -0.007 0.000 0.297 365 W C 1.606 178.091 176.519 -0.057 0.000 1.213 365 W CA 1.626 58.921 57.345 -0.083 0.000 1.251 365 W CB -0.054 29.449 29.460 0.072 0.000 1.136 365 W HN 0.385 nan 8.180 nan 0.000 0.526 366 I N -1.696 118.713 120.570 -0.268 0.000 2.315 366 I HA -0.276 3.890 4.170 -0.007 0.000 0.251 366 I C 1.769 177.813 176.117 -0.122 0.000 1.125 366 I CA 1.944 62.991 61.300 -0.422 0.000 1.392 366 I CB -1.257 36.274 38.000 -0.783 0.000 1.065 366 I HN -0.076 nan 8.210 nan 0.000 0.424 367 W N 0.617 121.964 121.300 0.079 0.000 2.770 367 W HA 0.089 4.746 4.660 -0.005 0.000 0.256 367 W C 2.179 178.659 176.519 -0.064 0.000 1.291 367 W CA -0.062 57.298 57.345 0.025 0.000 1.396 367 W CB -0.141 29.284 29.460 -0.058 0.000 1.114 367 W HN 0.142 nan 8.180 nan 0.000 0.637 368 Q N -0.262 119.464 119.800 -0.123 0.000 2.317 368 Q HA 0.030 4.366 4.340 -0.007 0.000 0.220 368 Q C 0.024 175.690 176.000 -0.558 0.000 0.873 368 Q CA 0.234 55.861 55.803 -0.293 0.000 0.936 368 Q CB 0.043 28.537 28.738 -0.407 0.000 1.105 368 Q HN -0.087 nan 8.270 nan 0.000 0.520 369 D N -0.361 119.569 120.400 -0.783 0.000 2.487 369 D HA 0.250 4.886 4.640 -0.007 0.000 0.243 369 D C 1.105 177.309 176.300 -0.160 0.000 1.154 369 D CA 1.784 55.347 54.000 -0.729 0.000 0.876 369 D CB 0.338 40.885 40.800 -0.422 0.000 1.161 369 D HN 0.322 nan 8.370 nan 0.000 0.478 370 G N 3.229 112.011 108.800 -0.030 0.000 2.352 370 G HA2 -0.197 3.759 3.960 -0.007 0.000 0.204 370 G HA3 -0.197 3.759 3.960 -0.007 0.000 0.204 370 G C 0.129 175.111 174.900 0.137 0.000 1.004 370 G CA -0.065 45.087 45.100 0.087 0.000 0.648 370 G HN 0.580 nan 8.290 nan 0.000 0.491 371 Q N 0.486 120.370 119.800 0.140 0.000 2.226 371 Q HA 0.753 5.089 4.340 -0.007 0.000 0.256 371 Q C 0.282 176.567 176.000 0.475 0.000 0.962 371 Q CA -0.603 55.376 55.803 0.294 0.000 0.887 371 Q CB 1.484 30.424 28.738 0.337 0.000 1.282 371 Q HN 0.696 nan 8.270 nan 0.000 0.449 372 R N 0.406 121.199 120.500 0.489 0.000 2.692 372 R HA 0.457 4.793 4.340 -0.007 0.000 0.269 372 R C -0.407 176.023 176.300 0.218 0.000 1.030 372 R CA -0.683 55.700 56.100 0.472 0.000 0.882 372 R CB 0.509 31.027 30.300 0.363 0.000 1.250 372 R HN 0.816 nan 8.270 nan 0.000 0.465 373 I N -2.586 118.039 120.570 0.093 0.000 4.338 373 I HA 0.240 4.406 4.170 -0.007 0.000 0.329 373 I C 0.098 176.207 176.117 -0.013 0.000 1.378 373 I CA -0.264 60.983 61.300 -0.088 0.000 1.170 373 I CB 1.340 39.121 38.000 -0.366 0.000 1.206 373 I HN 0.702 nan 8.210 nan 0.000 0.432 374 T N -1.660 112.927 114.554 0.055 0.000 2.937 374 T HA 0.489 4.835 4.350 -0.007 0.000 0.283 374 T C 0.879 175.630 174.700 0.085 0.000 1.012 374 T CA -0.594 61.537 62.100 0.052 0.000 0.997 374 T CB 2.279 71.169 68.868 0.036 0.000 1.136 374 T HN 0.152 nan 8.240 nan 0.000 0.551 375 R N 0.105 120.652 120.500 0.079 0.000 2.075 375 R HA 0.128 4.464 4.340 -0.007 0.000 0.226 375 R C 0.407 176.775 176.300 0.114 0.000 1.114 375 R CA 0.938 57.091 56.100 0.088 0.000 0.972 375 R CB 0.043 30.386 30.300 0.071 0.000 0.869 375 R HN 0.689 nan 8.270 nan 0.000 0.437 376 E N 0.940 121.218 120.200 0.131 0.000 2.518 376 E HA 0.252 4.597 4.350 -0.007 0.000 0.240 376 E C -2.544 174.182 176.600 0.210 0.000 0.996 376 E CA -1.959 54.537 56.400 0.161 0.000 0.768 376 E CB 1.785 31.571 29.700 0.143 0.000 1.329 376 E HN -0.015 nan 8.360 nan 0.000 0.408 377 P HA -0.092 nan 4.420 nan 0.000 0.264 377 P C -0.477 177.008 177.300 0.307 0.000 1.179 377 P CA 0.219 63.447 63.100 0.213 0.000 0.763 377 P CB 0.279 32.194 31.700 0.359 0.000 0.806 378 F N 1.682 121.603 119.950 -0.048 0.000 2.553 378 F HA 0.074 4.597 4.527 -0.007 0.000 0.356 378 F C 1.396 177.203 175.800 0.011 0.000 1.142 378 F CA 0.296 58.270 58.000 -0.042 0.000 1.322 378 F CB -0.253 38.687 39.000 -0.101 0.000 1.126 378 F HN 0.275 nan 8.300 nan 0.000 0.599 379 Q N 2.701 122.617 119.800 0.193 0.000 2.274 379 Q HA 0.521 4.857 4.340 -0.007 0.000 0.260 379 Q C -0.832 175.254 176.000 0.143 0.000 0.974 379 Q CA -0.761 55.156 55.803 0.191 0.000 0.876 379 Q CB 2.573 31.387 28.738 0.126 0.000 1.297 379 Q HN 0.462 nan 8.270 nan 0.000 0.446 380 I N 2.483 123.175 120.570 0.204 0.000 2.297 380 I HA 0.377 4.543 4.170 -0.007 0.000 0.291 380 I C -0.124 176.015 176.117 0.037 0.000 1.033 380 I CA -0.166 61.204 61.300 0.117 0.000 1.253 380 I CB 0.697 38.765 38.000 0.113 0.000 1.396 380 I HN 0.306 nan 8.210 nan 0.000 0.476 381 R N 4.738 125.215 120.500 -0.038 0.000 2.574 381 R HA 0.193 4.529 4.340 -0.007 0.000 0.288 381 R C -0.660 175.577 176.300 -0.106 0.000 1.004 381 R CA -0.517 55.530 56.100 -0.087 0.000 0.895 381 R CB 1.238 31.502 30.300 -0.060 0.000 1.191 381 R HN 0.659 nan 8.270 nan 0.000 0.444 382 D N 2.508 122.818 120.400 -0.150 0.000 2.870 382 D HA -0.161 4.475 4.640 -0.007 0.000 0.228 382 D C 0.541 176.785 176.300 -0.093 0.000 1.147 382 D CA 2.003 55.934 54.000 -0.114 0.000 0.757 382 D CB -0.941 39.819 40.800 -0.066 0.000 1.091 382 D HN 1.044 nan 8.370 nan 0.000 0.429 383 G N -0.387 108.311 108.800 -0.170 0.000 2.179 383 G HA2 -0.349 3.607 3.960 -0.007 0.000 0.257 383 G HA3 -0.349 3.607 3.960 -0.007 0.000 0.257 383 G C 0.244 175.153 174.900 0.015 0.000 1.010 383 G CA 0.926 45.974 45.100 -0.087 0.000 0.736 383 G HN 0.636 nan 8.290 nan 0.000 0.513 384 K N -1.099 119.291 120.400 -0.018 0.000 2.469 384 K HA 0.721 5.037 4.320 -0.007 0.000 0.254 384 K C -0.354 176.249 176.600 0.004 0.000 0.939 384 K CA -0.897 55.392 56.287 0.005 0.000 0.812 384 K CB 1.987 34.477 32.500 -0.016 0.000 1.301 384 K HN 0.082 nan 8.250 nan 0.000 0.433 385 L N 1.156 122.388 121.223 0.014 0.000 2.325 385 L HA 0.427 4.763 4.340 -0.007 0.000 0.278 385 L C -0.099 176.730 176.870 -0.070 0.000 1.023 385 L CA -0.609 54.230 54.840 -0.000 0.000 0.811 385 L CB 2.061 44.158 42.059 0.063 0.000 1.249 385 L HN 0.553 nan 8.230 nan 0.000 0.431 386 T N 1.963 116.424 114.554 -0.154 0.000 2.856 386 T HA 0.334 4.680 4.350 -0.007 0.000 0.292 386 T C -0.184 174.329 174.700 -0.312 0.000 0.980 386 T CA -0.376 61.597 62.100 -0.211 0.000 1.091 386 T CB 1.112 69.846 68.868 -0.223 0.000 0.936 386 T HN 0.203 nan 8.240 nan 0.000 0.503 387 V N 7.560 127.329 119.914 -0.241 0.000 2.353 387 V HA 0.274 4.389 4.120 -0.007 0.000 0.264 387 V C -1.982 173.964 176.094 -0.248 0.000 1.049 387 V CA -1.836 60.295 62.300 -0.281 0.000 0.896 387 V CB 0.338 32.029 31.823 -0.221 0.000 1.025 387 V HN 0.723 nan 8.190 nan 0.000 0.475 388 P HA 0.331 nan 4.420 nan 0.000 0.274 388 P C 0.101 177.376 177.300 -0.041 0.000 1.237 388 P CA -0.497 62.513 63.100 -0.150 0.000 0.793 388 P CB 1.122 32.758 31.700 -0.107 0.000 0.977 389 K N -0.581 119.803 120.400 -0.026 0.000 2.374 389 K HA 0.093 4.409 4.320 -0.007 0.000 0.196 389 K C 0.563 177.178 176.600 0.025 0.000 1.023 389 K CA 0.098 56.385 56.287 0.001 0.000 1.103 389 K CB -0.099 32.392 32.500 -0.016 0.000 0.848 389 K HN 0.606 nan 8.250 nan 0.000 0.528 390 T N -0.123 114.456 114.554 0.041 0.000 2.860 390 T HA 0.237 4.582 4.350 -0.007 0.000 0.299 390 T C -2.531 172.210 174.700 0.069 0.000 1.045 390 T CA -1.867 60.264 62.100 0.052 0.000 1.071 390 T CB 0.968 69.872 68.868 0.060 0.000 0.985 390 T HN -0.227 nan 8.240 nan 0.000 0.537 391 P HA 0.396 nan 4.420 nan 0.000 0.269 391 P C 1.101 178.427 177.300 0.043 0.000 1.215 391 P CA 1.072 64.196 63.100 0.040 0.000 0.780 391 P CB 0.037 31.755 31.700 0.030 0.000 0.898 392 G N 1.200 110.009 108.800 0.014 0.000 2.547 392 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.271 392 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.271 392 G C 0.729 175.568 174.900 -0.102 0.000 1.209 392 G CA 0.128 45.217 45.100 -0.019 0.000 0.959 392 G HN 0.480 nan 8.290 nan 0.000 0.563 393 L N 1.927 123.086 121.223 -0.106 0.000 2.376 393 L HA 0.322 4.658 4.340 -0.007 0.000 0.219 393 L C 2.387 179.366 176.870 0.180 0.000 1.133 393 L CA 1.265 56.011 54.840 -0.157 0.000 0.816 393 L CB -0.481 41.513 42.059 -0.107 0.000 0.933 393 L HN 2.129 nan 8.230 nan 0.000 0.449 394 G N 1.351 110.250 108.800 0.164 0.000 2.182 394 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.248 394 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.248 394 G C 0.113 175.168 174.900 0.258 0.000 1.042 394 G CA 0.491 45.733 45.100 0.237 0.000 0.775 394 G HN 0.464 nan 8.290 nan 0.000 0.501 395 I N -3.772 116.887 120.570 0.149 0.000 2.785 395 I HA 0.954 5.119 4.170 -0.007 0.000 0.302 395 I C -0.759 175.398 176.117 0.067 0.000 1.069 395 I CA -1.638 59.726 61.300 0.107 0.000 1.045 395 I CB 2.411 40.410 38.000 -0.002 0.000 1.236 395 I HN -0.066 nan 8.210 nan 0.000 0.429 396 E N 3.384 123.622 120.200 0.063 0.000 2.182 396 E HA 0.430 4.776 4.350 -0.007 0.000 0.258 396 E C -1.271 175.349 176.600 0.033 0.000 0.879 396 E CA -0.722 55.707 56.400 0.048 0.000 0.754 396 E CB 1.708 31.442 29.700 0.056 0.000 1.162 396 E HN 0.638 nan 8.360 nan 0.000 0.419 397 L N 3.899 125.133 121.223 0.017 0.000 2.455 397 L HA 0.170 4.506 4.340 -0.007 0.000 0.272 397 L C -0.321 176.553 176.870 0.007 0.000 1.174 397 L CA 0.599 55.441 54.840 0.003 0.000 0.869 397 L CB 0.595 42.648 42.059 -0.010 0.000 1.130 397 L HN 0.474 nan 8.230 nan 0.000 0.474 398 D N 3.808 124.211 120.400 0.005 0.000 2.428 398 D HA 0.040 4.676 4.640 -0.007 0.000 0.221 398 D C 0.371 176.668 176.300 -0.005 0.000 1.123 398 D CA -0.203 53.804 54.000 0.011 0.000 0.869 398 D CB 0.785 41.602 40.800 0.028 0.000 1.032 398 D HN 0.606 nan 8.370 nan 0.000 0.506 399 D N 2.503 122.902 120.400 -0.002 0.000 2.182 399 D HA -0.164 4.472 4.640 -0.007 0.000 0.201 399 D C 0.922 177.219 176.300 -0.005 0.000 0.986 399 D CA 1.012 55.007 54.000 -0.008 0.000 0.847 399 D CB 0.504 41.302 40.800 -0.002 0.000 0.942 399 D HN 0.522 nan 8.370 nan 0.000 0.467 400 D N 0.229 120.632 120.400 0.004 0.000 2.137 400 D HA -0.066 4.570 4.640 -0.007 0.000 0.202 400 D C 2.063 178.367 176.300 0.006 0.000 0.970 400 D CA 0.576 54.581 54.000 0.009 0.000 0.837 400 D CB 0.086 40.895 40.800 0.016 0.000 0.981 400 D HN 0.007 nan 8.370 nan 0.000 0.475 401 K N 0.689 121.091 120.400 0.004 0.000 2.147 401 K HA -0.101 4.215 4.320 -0.007 0.000 0.205 401 K C 2.107 178.676 176.600 -0.051 0.000 1.049 401 K CA 0.268 56.553 56.287 -0.004 0.000 0.936 401 K CB -0.510 31.997 32.500 0.012 0.000 0.722 401 K HN 0.171 nan 8.250 nan 0.000 0.446 402 L N 0.713 121.897 121.223 -0.065 0.000 2.109 402 L HA 0.004 4.339 4.340 -0.007 0.000 0.207 402 L C 2.377 179.228 176.870 -0.031 0.000 1.086 402 L CA 1.267 56.049 54.840 -0.097 0.000 0.760 402 L CB -0.276 41.725 42.059 -0.095 0.000 0.910 402 L HN 0.112 nan 8.230 nan 0.000 0.437 403 M N -0.938 118.664 119.600 0.003 0.000 2.159 403 M HA -0.231 4.245 4.480 -0.007 0.000 0.263 403 M C 2.004 178.336 176.300 0.052 0.000 1.063 403 M CA 1.836 57.167 55.300 0.052 0.000 1.110 403 M CB -0.074 32.546 32.600 0.034 0.000 1.374 403 M HN 0.329 nan 8.290 nan 0.000 0.411 404 E N 0.043 120.256 120.200 0.021 0.000 2.072 404 E HA -0.151 4.195 4.350 -0.007 0.000 0.191 404 E C 1.965 178.577 176.600 0.020 0.000 0.985 404 E CA 1.238 57.647 56.400 0.015 0.000 0.801 404 E CB -0.175 29.535 29.700 0.018 0.000 0.750 404 E HN 0.640 nan 8.360 nan 0.000 0.452 405 A N 0.923 123.750 122.820 0.012 0.000 1.930 405 A HA -0.216 4.100 4.320 -0.007 0.000 0.217 405 A C 1.946 179.576 177.584 0.077 0.000 1.175 405 A CA 1.787 53.835 52.037 0.018 0.000 0.627 405 A CB -0.641 18.284 19.000 -0.124 0.000 0.815 405 A HN 0.270 nan 8.150 nan 0.000 0.443 406 H N -0.370 118.680 119.070 -0.033 0.000 2.389 406 H HA -0.046 4.505 4.556 -0.007 0.000 0.299 406 H C 1.879 177.234 175.328 0.045 0.000 1.081 406 H CA 1.945 57.992 56.048 -0.002 0.000 1.345 406 H CB -0.068 29.672 29.762 -0.036 0.000 1.393 406 H HN 0.459 nan 8.280 nan 0.000 0.520 407 E N -0.700 119.453 120.200 -0.078 0.000 2.072 407 E HA -0.087 4.259 4.350 -0.007 0.000 0.191 407 E C 2.228 178.756 176.600 -0.120 0.000 0.985 407 E CA 1.648 57.958 56.400 -0.150 0.000 0.801 407 E CB -0.250 29.401 29.700 -0.082 0.000 0.750 407 E HN 0.499 nan 8.360 nan 0.000 0.452 408 T N -0.131 114.385 114.554 -0.064 0.000 2.720 408 T HA -0.222 4.124 4.350 -0.007 0.000 0.268 408 T C 1.529 176.162 174.700 -0.113 0.000 1.037 408 T CA 1.551 63.601 62.100 -0.083 0.000 1.144 408 T CB -0.591 68.255 68.868 -0.035 0.000 0.864 408 T HN 0.312 nan 8.240 nan 0.000 0.444 409 Y N 1.991 122.201 120.300 -0.150 0.000 2.181 409 Y HA -0.141 4.405 4.550 -0.007 0.000 0.288 409 Y C 2.261 178.047 175.900 -0.191 0.000 1.146 409 Y CA 1.368 59.379 58.100 -0.147 0.000 1.164 409 Y CB -0.123 38.313 38.460 -0.040 0.000 0.982 409 Y HN 0.084 nan 8.280 nan 0.000 0.515 410 K N -0.258 120.051 120.400 -0.150 0.000 2.097 410 K HA -0.155 4.160 4.320 -0.007 0.000 0.205 410 K C 2.293 178.735 176.600 -0.263 0.000 1.050 410 K CA 1.326 57.483 56.287 -0.216 0.000 0.938 410 K CB -0.198 32.168 32.500 -0.222 0.000 0.718 410 K HN 0.255 nan 8.250 nan 0.000 0.442 411 R N 0.772 121.120 120.500 -0.253 0.000 2.091 411 R HA -0.090 4.246 4.340 -0.007 0.000 0.238 411 R C 2.202 178.298 176.300 -0.340 0.000 1.136 411 R CA 1.253 57.199 56.100 -0.256 0.000 0.959 411 R CB -0.271 29.892 30.300 -0.228 0.000 0.856 411 R HN 0.174 nan 8.270 nan 0.000 0.437 412 L N -0.331 120.614 121.223 -0.463 0.000 2.291 412 L HA -0.073 4.263 4.340 -0.007 0.000 0.214 412 L C 0.379 176.939 176.870 -0.518 0.000 1.120 412 L CA 0.575 55.041 54.840 -0.624 0.000 0.799 412 L CB -0.159 41.370 42.059 -0.883 0.000 0.925 412 L HN 0.245 nan 8.230 nan 0.000 0.446 413 D N -0.212 119.920 120.400 -0.447 0.000 2.800 413 D HA -0.145 4.491 4.640 -0.007 0.000 0.232 413 D C -0.485 175.645 176.300 -0.284 0.000 1.137 413 D CA 0.847 54.652 54.000 -0.324 0.000 0.718 413 D CB -0.600 40.068 40.800 -0.222 0.000 1.084 413 D HN 0.162 nan 8.370 nan 0.000 0.432 414 V N -3.606 116.085 119.914 -0.371 0.000 2.864 414 V HA 0.864 4.980 4.120 -0.007 0.000 0.314 414 V C 1.143 177.113 176.094 -0.206 0.000 1.073 414 V CA 0.069 62.243 62.300 -0.210 0.000 0.956 414 V CB 1.947 33.713 31.823 -0.096 0.000 1.023 414 V HN 0.163 nan 8.190 nan 0.000 0.435 415 T N -1.248 113.290 114.554 -0.028 0.000 3.043 415 T HA 0.336 4.682 4.350 -0.007 0.000 0.272 415 T C 0.214 174.986 174.700 0.120 0.000 0.990 415 T CA 0.367 62.530 62.100 0.104 0.000 0.897 415 T CB -0.205 68.728 68.868 0.107 0.000 1.111 415 T HN 1.114 nan 8.240 nan 0.000 0.529 416 Q N 0.259 120.106 119.800 0.078 0.000 2.391 416 Q HA 0.484 4.820 4.340 -0.007 0.000 0.279 416 Q C -1.045 174.969 176.000 0.023 0.000 1.028 416 Q CA -1.211 54.627 55.803 0.057 0.000 0.836 416 Q CB 1.890 30.667 28.738 0.065 0.000 1.414 416 Q HN 0.191 nan 8.270 nan 0.000 0.397 417 R N 1.670 122.126 120.500 -0.075 0.000 2.570 417 R HA 0.096 4.432 4.340 -0.007 0.000 0.277 417 R C -1.081 175.145 176.300 -0.125 0.000 1.039 417 R CA 0.344 56.318 56.100 -0.210 0.000 1.065 417 R CB 0.365 30.314 30.300 -0.585 0.000 0.964 417 R HN 0.737 nan 8.270 nan 0.000 0.428 418 N N 2.826 121.476 118.700 -0.084 0.000 2.581 418 N HA 0.124 4.860 4.740 -0.007 0.000 0.279 418 N C -1.226 174.276 175.510 -0.013 0.000 1.124 418 N CA -0.558 52.497 53.050 0.008 0.000 0.833 418 N CB 1.607 40.131 38.487 0.063 0.000 1.338 418 N HN 0.528 nan 8.380 nan 0.000 0.533 419 D N 1.665 122.083 120.400 0.029 0.000 2.355 419 D HA 0.151 4.787 4.640 -0.007 0.000 0.218 419 D C 1.503 177.841 176.300 0.064 0.000 1.004 419 D CA 0.516 54.536 54.000 0.033 0.000 0.880 419 D CB 0.368 41.229 40.800 0.102 0.000 0.911 419 D HN 0.642 nan 8.370 nan 0.000 0.528 420 A N 0.531 123.448 122.820 0.162 0.000 1.970 420 A HA -0.059 4.257 4.320 -0.007 0.000 0.216 420 A C 2.013 179.697 177.584 0.167 0.000 1.170 420 A CA 0.545 52.744 52.037 0.269 0.000 0.645 420 A CB -0.361 18.883 19.000 0.407 0.000 0.816 420 A HN 0.140 nan 8.150 nan 0.000 0.447 421 M N 0.506 120.177 119.600 0.118 0.000 2.073 421 M HA -0.202 4.274 4.480 -0.007 0.000 0.258 421 M C 2.162 178.556 176.300 0.156 0.000 1.070 421 M CA 2.286 57.654 55.300 0.114 0.000 1.103 421 M CB -0.830 31.826 32.600 0.093 0.000 1.321 421 M HN 0.404 nan 8.290 nan 0.000 0.405 422 A N 0.038 122.923 122.820 0.109 0.000 2.067 422 A HA -0.120 4.196 4.320 -0.007 0.000 0.219 422 A C 1.912 179.660 177.584 0.273 0.000 1.158 422 A CA 1.162 53.305 52.037 0.175 0.000 0.661 422 A CB -0.509 18.478 19.000 -0.022 0.000 0.801 422 A HN 0.572 nan 8.150 nan 0.000 0.452 423 M N -0.395 119.239 119.600 0.057 0.000 2.254 423 M HA -0.099 4.376 4.480 -0.007 0.000 0.265 423 M C 2.021 178.341 176.300 0.033 0.000 1.066 423 M CA 0.991 56.207 55.300 -0.140 0.000 1.123 423 M CB -1.178 30.962 32.600 -0.767 0.000 1.388 423 M HN 0.430 nan 8.290 nan 0.000 0.425 424 Q N -0.431 119.423 119.800 0.089 0.000 2.197 424 Q HA -0.190 4.146 4.340 -0.007 0.000 0.207 424 Q C 1.919 177.890 176.000 -0.048 0.000 0.984 424 Q CA 1.747 57.558 55.803 0.014 0.000 0.869 424 Q CB -0.983 27.693 28.738 -0.104 0.000 0.906 424 Q HN 0.583 nan 8.270 nan 0.000 0.426 425 Y N 0.249 120.594 120.300 0.074 0.000 2.352 425 Y HA -0.100 4.448 4.550 -0.004 0.000 0.292 425 Y C 2.207 178.154 175.900 0.078 0.000 1.136 425 Y CA 0.713 58.862 58.100 0.081 0.000 1.227 425 Y CB -0.077 38.441 38.460 0.098 0.000 0.991 425 Y HN 0.024 nan 8.280 nan 0.000 0.545 426 L N -1.178 120.167 121.223 0.203 0.000 2.286 426 L HA 0.190 4.525 4.340 -0.007 0.000 0.203 426 L C 0.210 177.128 176.870 0.081 0.000 1.068 426 L CA 0.510 55.412 54.840 0.104 0.000 0.811 426 L CB 0.279 42.349 42.059 0.020 0.000 0.989 426 L HN -0.048 nan 8.230 nan 0.000 0.467 427 I N 0.818 121.445 120.570 0.096 0.000 2.503 427 I HA 0.286 4.452 4.170 -0.007 0.000 0.282 427 I C -2.549 173.663 176.117 0.158 0.000 1.059 427 I CA -1.834 59.553 61.300 0.145 0.000 1.081 427 I CB 2.081 40.229 38.000 0.248 0.000 1.210 427 I HN -0.270 nan 8.210 nan 0.000 0.450 428 P HA 0.114 nan 4.420 nan 0.000 0.266 428 P C 0.888 178.249 177.300 0.102 0.000 1.215 428 P CA 0.720 63.862 63.100 0.071 0.000 0.763 428 P CB 0.637 32.360 31.700 0.037 0.000 0.806 429 G N 2.078 110.944 108.800 0.111 0.000 2.157 429 G HA2 -0.246 3.709 3.960 -0.007 0.000 0.248 429 G HA3 -0.246 3.709 3.960 -0.007 0.000 0.248 429 G C -0.094 174.903 174.900 0.162 0.000 0.979 429 G CA -0.568 44.597 45.100 0.109 0.000 0.650 429 G HN 0.533 nan 8.290 nan 0.000 0.529 430 W N 1.746 123.071 121.300 0.042 0.000 2.314 430 W HA 0.497 5.159 4.660 0.004 0.000 0.339 430 W C 0.456 177.023 176.519 0.079 0.000 1.293 430 W CA 0.636 58.019 57.345 0.063 0.000 1.288 430 W CB 0.418 29.927 29.460 0.082 0.000 1.186 430 W HN 0.290 nan 8.180 nan 0.000 0.566 431 E N 4.640 124.474 120.200 -0.610 0.000 2.277 431 E HA 0.223 4.568 4.350 -0.007 0.000 0.266 431 E C -1.244 174.574 176.600 -1.303 0.000 0.901 431 E CA -1.381 54.647 56.400 -0.619 0.000 0.782 431 E CB 1.552 31.069 29.700 -0.307 0.000 1.228 431 E HN 0.289 nan 8.360 nan 0.000 0.424 432 F N 2.357 121.801 119.950 -0.845 0.000 2.529 432 F HA 0.149 4.671 4.527 -0.008 0.000 0.365 432 F C -0.207 175.378 175.800 -0.358 0.000 1.102 432 F CA 0.202 57.876 58.000 -0.545 0.000 1.271 432 F CB 0.577 39.521 39.000 -0.094 0.000 1.120 432 F HN 0.216 nan 8.300 nan 0.000 0.579 433 D N 8.027 127.853 120.400 -0.957 0.000 2.602 433 D HA 0.265 4.900 4.640 -0.007 0.000 0.245 433 D C -2.154 173.571 176.300 -0.958 0.000 1.325 433 D CA -1.877 51.638 54.000 -0.808 0.000 0.952 433 D CB 2.250 42.795 40.800 -0.424 0.000 1.317 433 D HN 0.213 nan 8.370 nan 0.000 0.577 434 P HA -0.069 nan 4.420 nan 0.000 0.225 434 P C 0.578 177.730 177.300 -0.247 0.000 1.148 434 P CA 0.609 63.379 63.100 -0.551 0.000 0.779 434 P CB 0.533 32.066 31.700 -0.277 0.000 0.780 435 K N -0.588 119.682 120.400 -0.218 0.000 2.373 435 K HA 0.168 4.484 4.320 -0.007 0.000 0.202 435 K C 0.814 177.387 176.600 -0.044 0.000 1.025 435 K CA -0.127 56.105 56.287 -0.091 0.000 1.115 435 K CB 1.002 33.463 32.500 -0.064 0.000 0.858 435 K HN 0.182 nan 8.250 nan 0.000 0.525 436 R N 1.606 122.058 120.500 -0.080 0.000 2.514 436 R HA 0.315 4.651 4.340 -0.007 0.000 0.296 436 R C -3.016 173.315 176.300 0.052 0.000 1.012 436 R CA -1.647 54.450 56.100 -0.005 0.000 0.897 436 R CB 1.742 32.015 30.300 -0.045 0.000 1.184 436 R HN -0.212 nan 8.270 nan 0.000 0.440 437 P HA 0.034 nan 4.420 nan 0.000 0.266 437 P C 0.215 177.653 177.300 0.231 0.000 1.195 437 P CA 0.265 63.476 63.100 0.185 0.000 0.768 437 P CB 0.989 32.824 31.700 0.225 0.000 0.838 438 A N 3.670 126.673 122.820 0.305 0.000 1.986 438 A HA -0.166 4.149 4.320 -0.007 0.000 0.220 438 A C 1.605 179.456 177.584 0.446 0.000 1.171 438 A CA 1.726 54.064 52.037 0.501 0.000 0.640 438 A CB -1.120 18.076 19.000 0.327 0.000 0.811 438 A HN 0.582 nan 8.150 nan 0.000 0.451 439 L N -0.590 120.770 121.223 0.227 0.000 2.766 439 L HA 0.178 4.513 4.340 -0.007 0.000 0.242 439 L C -0.267 176.684 176.870 0.135 0.000 1.136 439 L CA -0.402 54.532 54.840 0.156 0.000 0.933 439 L CB 0.837 42.931 42.059 0.058 0.000 1.241 439 L HN 0.030 nan 8.230 nan 0.000 0.522 440 V N 1.593 121.593 119.914 0.143 0.000 2.470 440 V HA 0.072 4.188 4.120 -0.007 0.000 0.276 440 V C 0.641 176.790 176.094 0.091 0.000 1.040 440 V CA -0.105 62.255 62.300 0.101 0.000 1.008 440 V CB 0.816 32.696 31.823 0.095 0.000 0.990 440 V HN 0.185 nan 8.190 nan 0.000 0.477 441 E N 0.000 120.240 120.200 0.067 0.000 2.725 441 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 441 E CA 0.000 56.433 56.400 0.055 0.000 0.976 441 E CB 0.000 29.730 29.700 0.050 0.000 0.812 441 E HN 0.000 nan 8.360 nan 0.000 0.440