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 1elz_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DGAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 1 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 2 P HA 0.311 nan 4.420 nan 0.000 0.259 2 P C 0.449 177.770 177.300 0.035 0.000 1.480 2 P CA 0.111 63.222 63.100 0.020 0.000 0.842 2 P CB 0.025 31.727 31.700 0.004 0.000 1.513 3 E N -0.894 119.322 120.200 0.027 0.000 2.489 3 E HA 0.136 4.486 4.350 0.001 0.000 0.193 3 E C 0.458 177.088 176.600 0.049 0.000 1.057 3 E CA 0.227 56.644 56.400 0.029 0.000 0.866 3 E CB -0.274 29.434 29.700 0.013 0.000 0.916 3 E HN 0.325 nan 8.360 nan 0.000 0.500 4 M N 2.665 122.310 119.600 0.074 0.000 2.105 4 M HA 0.205 4.685 4.480 0.001 0.000 0.350 4 M C -2.202 174.249 176.300 0.251 0.000 1.308 4 M CA -1.761 53.610 55.300 0.118 0.000 1.108 4 M CB 0.789 33.410 32.600 0.035 0.000 1.622 4 M HN -0.186 nan 8.290 nan 0.000 0.468 5 P HA 0.249 nan 4.420 nan 0.000 0.278 5 P C -0.909 176.480 177.300 0.150 0.000 1.238 5 P CA -0.418 62.769 63.100 0.144 0.000 0.794 5 P CB 0.977 32.723 31.700 0.078 0.000 0.955 6 V N 0.494 120.367 119.914 -0.068 0.000 2.732 6 V HA 0.416 4.537 4.120 0.001 0.000 0.310 6 V C 0.287 176.361 176.094 -0.034 0.000 1.053 6 V CA -1.303 60.870 62.300 -0.211 0.000 0.957 6 V CB 1.100 32.686 31.823 -0.394 0.000 1.018 6 V HN 0.312 nan 8.190 nan 0.000 0.452 7 L N 3.880 125.120 121.223 0.029 0.000 2.500 7 L HA 0.155 4.496 4.340 0.001 0.000 0.272 7 L C 1.899 178.828 176.870 0.099 0.000 1.149 7 L CA -0.065 54.817 54.840 0.071 0.000 0.897 7 L CB 0.633 42.772 42.059 0.134 0.000 1.178 7 L HN 1.030 nan 8.230 nan 0.000 0.473 8 E N 4.058 124.259 120.200 0.002 0.000 2.001 8 E HA -0.193 4.157 4.350 0.001 0.000 0.195 8 E C 0.262 176.805 176.600 -0.096 0.000 1.002 8 E CA 1.138 57.532 56.400 -0.010 0.000 0.819 8 E CB -0.081 29.595 29.700 -0.041 0.000 0.769 8 E HN 0.601 nan 8.360 nan 0.000 0.454 9 N N -0.439 118.052 118.700 -0.349 0.000 2.533 9 N HA 0.193 4.933 4.740 0.001 0.000 0.289 9 N C -0.752 174.254 175.510 -0.840 0.000 1.103 9 N CA -0.407 52.226 53.050 -0.695 0.000 0.877 9 N CB 1.335 39.641 38.487 -0.302 0.000 1.419 9 N HN -0.041 nan 8.380 nan 0.000 0.517 10 R N 1.639 121.186 120.500 -1.589 0.000 2.586 10 R HA 0.394 4.735 4.340 0.001 0.000 0.336 10 R C -0.121 175.921 176.300 -0.430 0.000 1.060 10 R CA -0.249 55.389 56.100 -0.769 0.000 1.079 10 R CB 0.344 30.358 30.300 -0.476 0.000 1.317 10 R HN 0.552 nan 8.270 nan 0.000 0.568 11 A N 0.854 123.428 122.820 -0.409 0.000 2.313 11 A HA 0.607 4.927 4.320 0.001 0.000 0.261 11 A C 0.218 177.745 177.584 -0.096 0.000 1.090 11 A CA -0.283 51.686 52.037 -0.112 0.000 0.807 11 A CB 0.389 19.364 19.000 -0.041 0.000 1.055 11 A HN 0.316 nan 8.150 nan 0.000 0.492 12 A N 0.279 123.071 122.820 -0.047 0.000 2.540 12 A HA 0.301 4.622 4.320 0.001 0.000 0.239 12 A C 0.972 178.527 177.584 -0.048 0.000 1.061 12 A CA -0.134 51.877 52.037 -0.043 0.000 0.758 12 A CB 0.097 19.081 19.000 -0.027 0.000 0.991 12 A HN 0.789 nan 8.150 nan 0.000 0.502 13 Q N 1.384 121.154 119.800 -0.049 0.000 2.230 13 Q HA 0.055 4.396 4.340 0.001 0.000 0.202 13 Q C 1.156 177.135 176.000 -0.035 0.000 0.963 13 Q CA 1.557 57.332 55.803 -0.047 0.000 0.866 13 Q CB -0.075 28.636 28.738 -0.046 0.000 0.931 13 Q HN 0.969 nan 8.270 nan 0.000 0.452 14 G N -0.393 108.390 108.800 -0.029 0.000 3.159 14 G HA2 0.052 4.012 3.960 0.001 0.000 0.150 14 G HA3 0.052 4.012 3.960 0.001 0.000 0.150 14 G C -1.446 173.442 174.900 -0.020 0.000 1.193 14 G CA -0.362 44.724 45.100 -0.023 0.000 1.177 14 G HN 0.074 nan 8.290 nan 0.000 0.635 15 D N 1.492 121.882 120.400 -0.018 0.000 2.338 15 D HA 0.169 4.810 4.640 0.001 0.000 0.255 15 D C 1.913 178.203 176.300 -0.016 0.000 1.237 15 D CA -0.497 53.494 54.000 -0.016 0.000 0.883 15 D CB 0.605 41.396 40.800 -0.014 0.000 1.087 15 D HN 0.426 nan 8.370 nan 0.000 0.485 16 I N 1.332 121.893 120.570 -0.016 0.000 3.083 16 I HA -0.099 4.071 4.170 0.001 0.000 0.273 16 I C 1.455 177.564 176.117 -0.013 0.000 1.297 16 I CA 1.012 62.304 61.300 -0.015 0.000 1.452 16 I CB -0.483 37.508 38.000 -0.015 0.000 1.078 16 I HN 0.304 nan 8.210 nan 0.000 0.484 17 T N -1.231 113.316 114.554 -0.012 0.000 3.067 17 T HA 0.441 4.791 4.350 0.001 0.000 0.257 17 T C 0.947 175.641 174.700 -0.010 0.000 1.105 17 T CA 0.223 62.316 62.100 -0.011 0.000 1.104 17 T CB -0.175 68.687 68.868 -0.010 0.000 0.925 17 T HN 0.402 nan 8.240 nan 0.000 0.498 18 A N 2.345 125.159 122.820 -0.011 0.000 2.279 18 A HA 0.685 5.005 4.320 0.001 0.000 0.303 18 A C -2.608 174.969 177.584 -0.011 0.000 1.108 18 A CA -1.969 50.062 52.037 -0.011 0.000 0.830 18 A CB 0.078 19.071 19.000 -0.012 0.000 1.106 18 A HN 0.228 nan 8.150 nan 0.000 0.493 19 P HA 0.276 nan 4.420 nan 0.000 0.264 19 P C 0.996 178.289 177.300 -0.012 0.000 1.193 19 P CA 1.803 64.897 63.100 -0.010 0.000 0.763 19 P CB 0.675 32.369 31.700 -0.009 0.000 0.810 20 G N 2.841 111.634 108.800 -0.012 0.000 2.189 20 G HA2 -0.311 3.650 3.960 0.001 0.000 0.267 20 G HA3 -0.311 3.650 3.960 0.001 0.000 0.267 20 G C 1.258 176.147 174.900 -0.018 0.000 0.975 20 G CA 0.461 45.552 45.100 -0.015 0.000 0.644 20 G HN 0.738 nan 8.290 nan 0.000 0.537 21 G N 0.083 108.873 108.800 -0.017 0.000 2.448 21 G HA2 0.331 4.292 3.960 0.001 0.000 0.218 21 G HA3 0.331 4.292 3.960 0.001 0.000 0.218 21 G C 1.668 176.555 174.900 -0.021 0.000 1.135 21 G CA 1.857 46.946 45.100 -0.019 0.000 0.784 21 G HN 1.518 nan 8.290 nan 0.000 0.543 22 A N 0.105 122.913 122.820 -0.019 0.000 2.238 22 A HA 0.361 4.682 4.320 0.001 0.000 0.210 22 A C 1.387 178.957 177.584 -0.022 0.000 1.179 22 A CA -0.378 51.647 52.037 -0.019 0.000 0.827 22 A CB -0.009 18.982 19.000 -0.014 0.000 0.856 22 A HN 0.318 nan 8.150 nan 0.000 0.488 23 R N -0.079 120.406 120.500 -0.025 0.000 2.698 23 R HA 0.160 4.501 4.340 0.001 0.000 0.266 23 R C 0.645 176.919 176.300 -0.042 0.000 1.026 23 R CA 0.270 56.353 56.100 -0.029 0.000 1.102 23 R CB 0.329 30.612 30.300 -0.028 0.000 0.978 23 R HN 0.378 nan 8.270 nan 0.000 0.436 24 R N 1.533 122.004 120.500 -0.048 0.000 2.279 24 R HA 0.203 4.544 4.340 0.001 0.000 0.195 24 R C 0.206 176.453 176.300 -0.089 0.000 0.905 24 R CA 0.083 56.137 56.100 -0.077 0.000 1.044 24 R CB 0.350 30.610 30.300 -0.066 0.000 1.056 24 R HN 0.378 nan 8.270 nan 0.000 0.535 25 L N 0.902 122.089 121.223 -0.060 0.000 2.357 25 L HA 0.234 4.574 4.340 0.001 0.000 0.273 25 L C 1.335 178.175 176.870 -0.051 0.000 1.080 25 L CA -0.212 54.595 54.840 -0.055 0.000 0.803 25 L CB 1.781 43.819 42.059 -0.035 0.000 1.174 25 L HN 0.119 nan 8.230 nan 0.000 0.443 26 T N -2.414 112.110 114.554 -0.050 0.000 3.018 26 T HA 0.308 4.659 4.350 0.001 0.000 0.246 26 T C 0.643 175.324 174.700 -0.030 0.000 1.026 26 T CA 0.330 62.405 62.100 -0.042 0.000 1.081 26 T CB 0.637 69.477 68.868 -0.047 0.000 0.970 26 T HN 0.696 nan 8.240 nan 0.000 0.475 27 G N 0.345 109.129 108.800 -0.028 0.000 3.107 27 G HA2 0.537 4.497 3.960 0.001 0.000 0.233 27 G HA3 0.537 4.497 3.960 0.001 0.000 0.233 27 G C -1.891 172.999 174.900 -0.016 0.000 1.168 27 G CA -0.564 44.524 45.100 -0.020 0.000 0.801 27 G HN 0.242 nan 8.290 nan 0.000 0.605 28 D N -1.265 119.128 120.400 -0.012 0.000 2.193 28 D HA 0.540 5.181 4.640 0.001 0.000 0.249 28 D C 0.587 176.883 176.300 -0.007 0.000 1.034 28 D CA -0.273 53.722 54.000 -0.008 0.000 0.902 28 D CB 1.947 42.743 40.800 -0.006 0.000 1.182 28 D HN 0.111 nan 8.370 nan 0.000 0.436 29 Q N 0.479 120.277 119.800 -0.004 0.000 2.319 29 Q HA 0.121 4.462 4.340 0.001 0.000 0.209 29 Q C 1.504 177.506 176.000 0.003 0.000 0.884 29 Q CA 0.233 56.036 55.803 -0.000 0.000 0.938 29 Q CB 0.471 29.210 28.738 0.002 0.000 1.098 29 Q HN 0.543 nan 8.270 nan 0.000 0.517 30 T N 0.188 114.743 114.554 0.001 0.000 2.653 30 T HA -0.295 4.055 4.350 0.001 0.000 0.268 30 T C 1.699 176.400 174.700 0.002 0.000 1.035 30 T CA 1.666 63.767 62.100 0.002 0.000 1.154 30 T CB -0.244 68.624 68.868 0.000 0.000 0.862 30 T HN 0.453 nan 8.240 nan 0.000 0.441 31 A N 1.291 124.111 122.820 0.001 0.000 1.840 31 A HA 0.304 4.624 4.320 0.001 0.000 0.214 31 A C 2.711 180.298 177.584 0.005 0.000 1.198 31 A CA 1.699 53.737 52.037 0.002 0.000 0.608 31 A CB -1.297 17.703 19.000 0.000 0.000 0.839 31 A HN 0.501 nan 8.150 nan 0.000 0.443 32 A N -0.652 122.173 122.820 0.007 0.000 1.958 32 A HA -0.167 4.154 4.320 0.001 0.000 0.221 32 A C 2.166 179.763 177.584 0.020 0.000 1.178 32 A CA 1.926 53.972 52.037 0.015 0.000 0.642 32 A CB -0.646 18.363 19.000 0.014 0.000 0.816 32 A HN 0.509 nan 8.150 nan 0.000 0.453 33 L N -0.901 120.331 121.223 0.015 0.000 2.056 33 L HA -0.078 4.263 4.340 0.001 0.000 0.207 33 L C 2.623 179.497 176.870 0.008 0.000 1.078 33 L CA 1.575 56.425 54.840 0.016 0.000 0.749 33 L CB -0.316 41.751 42.059 0.013 0.000 0.901 33 L HN 0.316 nan 8.230 nan 0.000 0.433 34 R N -0.476 120.026 120.500 0.003 0.000 2.127 34 R HA -0.151 4.190 4.340 0.001 0.000 0.238 34 R C 1.285 177.581 176.300 -0.006 0.000 1.134 34 R CA 1.451 57.549 56.100 -0.004 0.000 0.975 34 R CB -0.318 29.980 30.300 -0.004 0.000 0.865 34 R HN 0.436 nan 8.270 nan 0.000 0.447 35 D N -0.741 119.660 120.400 0.002 0.000 2.355 35 D HA 0.010 4.650 4.640 0.001 0.000 0.218 35 D C 1.032 177.334 176.300 0.003 0.000 1.004 35 D CA 0.662 54.663 54.000 0.003 0.000 0.880 35 D CB 0.425 41.232 40.800 0.012 0.000 0.911 35 D HN 0.049 nan 8.370 nan 0.000 0.528 36 S N -0.067 115.636 115.700 0.005 0.000 2.503 36 S HA 0.141 4.612 4.470 0.001 0.000 0.217 36 S C 1.026 175.599 174.600 -0.046 0.000 0.999 36 S CA -0.191 58.007 58.200 -0.002 0.000 0.914 36 S CB 0.638 63.859 63.200 0.035 0.000 0.782 36 S HN 0.198 nan 8.310 nan 0.000 0.520 37 L N 2.241 123.440 121.223 -0.040 0.000 2.313 37 L HA 0.436 4.776 4.340 0.001 0.000 0.282 37 L C 0.114 176.936 176.870 -0.080 0.000 1.092 37 L CA -0.134 54.671 54.840 -0.059 0.000 0.831 37 L CB 0.913 42.946 42.059 -0.043 0.000 1.159 37 L HN 0.043 nan 8.230 nan 0.000 0.442 38 S N 1.467 117.097 115.700 -0.117 0.000 2.566 38 S HA 0.246 4.716 4.470 0.001 0.000 0.273 38 S C -0.299 174.158 174.600 -0.238 0.000 1.157 38 S CA -0.816 57.302 58.200 -0.136 0.000 0.938 38 S CB 1.295 64.428 63.200 -0.112 0.000 1.087 38 S HN 0.733 nan 8.310 nan 0.000 0.474 39 D N 3.085 123.330 120.400 -0.258 0.000 2.424 39 D HA 0.169 4.810 4.640 0.001 0.000 0.220 39 D C -0.055 176.082 176.300 -0.271 0.000 1.150 39 D CA -0.310 53.407 54.000 -0.472 0.000 0.831 39 D CB 0.030 40.646 40.800 -0.307 0.000 0.981 39 D HN 0.383 nan 8.370 nan 0.000 0.500 40 K N 2.020 122.349 120.400 -0.119 0.000 2.319 40 K HA 0.219 4.539 4.320 0.001 0.000 0.265 40 K C -2.204 174.480 176.600 0.141 0.000 1.000 40 K CA -1.294 54.996 56.287 0.006 0.000 0.943 40 K CB 0.339 32.832 32.500 -0.012 0.000 0.950 40 K HN 0.113 nan 8.250 nan 0.000 0.485 41 P HA 0.019 nan 4.420 nan 0.000 0.271 41 P C -1.157 176.181 177.300 0.064 0.000 1.218 41 P CA -0.270 62.912 63.100 0.136 0.000 0.780 41 P CB 0.971 32.702 31.700 0.051 0.000 0.901 42 A N 2.885 125.711 122.820 0.010 0.000 2.331 42 A HA 0.211 4.531 4.320 0.001 0.000 0.283 42 A C 1.352 178.906 177.584 -0.050 0.000 1.142 42 A CA -0.467 51.557 52.037 -0.022 0.000 0.812 42 A CB 0.208 19.178 19.000 -0.050 0.000 1.074 42 A HN 0.638 nan 8.150 nan 0.000 0.497 43 K N 1.266 121.637 120.400 -0.049 0.000 2.211 43 K HA 0.032 4.352 4.320 0.001 0.000 0.201 43 K C -0.084 176.443 176.600 -0.122 0.000 1.052 43 K CA 0.757 57.013 56.287 -0.052 0.000 0.973 43 K CB 0.041 32.531 32.500 -0.017 0.000 0.766 43 K HN 0.783 nan 8.250 nan 0.000 0.466 44 N N -0.097 118.483 118.700 -0.201 0.000 2.405 44 N HA 0.403 5.144 4.740 0.001 0.000 0.285 44 N C -1.306 174.009 175.510 -0.325 0.000 1.262 44 N CA -0.504 52.259 53.050 -0.478 0.000 0.773 44 N CB 2.027 39.991 38.487 -0.872 0.000 1.490 44 N HN -0.031 nan 8.380 nan 0.000 0.486 45 I N 1.402 121.760 120.570 -0.354 0.000 2.571 45 I HA 0.408 4.579 4.170 0.001 0.000 0.289 45 I C -0.954 175.032 176.117 -0.217 0.000 1.115 45 I CA -0.442 60.766 61.300 -0.155 0.000 1.045 45 I CB 2.124 40.151 38.000 0.044 0.000 1.238 45 I HN 0.270 nan 8.210 nan 0.000 0.424 46 I N 6.841 127.325 120.570 -0.144 0.000 2.389 46 I HA 0.361 4.532 4.170 0.001 0.000 0.288 46 I C -1.075 174.956 176.117 -0.144 0.000 0.999 46 I CA -0.768 60.447 61.300 -0.141 0.000 1.129 46 I CB 2.077 40.056 38.000 -0.035 0.000 1.288 46 I HN 0.274 nan 8.210 nan 0.000 0.444 47 L N 8.290 129.386 121.223 -0.211 0.000 2.316 47 L HA 0.514 4.854 4.340 0.001 0.000 0.280 47 L C -1.204 175.554 176.870 -0.187 0.000 1.006 47 L CA -0.289 54.447 54.840 -0.174 0.000 0.836 47 L CB 1.038 43.014 42.059 -0.137 0.000 1.221 47 L HN 0.376 nan 8.230 nan 0.000 0.418 48 L N 6.390 127.505 121.223 -0.180 0.000 2.287 48 L HA 0.498 4.838 4.340 0.001 0.000 0.287 48 L C -0.443 176.291 176.870 -0.227 0.000 1.022 48 L CA -0.451 54.282 54.840 -0.178 0.000 0.814 48 L CB 1.559 43.527 42.059 -0.152 0.000 1.217 48 L HN 0.486 nan 8.230 nan 0.000 0.420 49 I N 2.409 122.846 120.570 -0.221 0.000 2.404 49 I HA 0.453 4.623 4.170 0.001 0.000 0.293 49 I C 0.643 176.652 176.117 -0.180 0.000 0.992 49 I CA -0.383 60.762 61.300 -0.258 0.000 1.149 49 I CB 1.909 39.734 38.000 -0.291 0.000 1.315 49 I HN 0.569 nan 8.210 nan 0.000 0.446 50 G N 4.464 113.149 108.800 -0.192 0.000 2.468 50 G HA2 0.192 4.153 3.960 0.001 0.000 0.315 50 G HA3 0.192 4.153 3.960 0.001 0.000 0.315 50 G C -0.425 174.380 174.900 -0.159 0.000 1.203 50 G CA -0.347 44.653 45.100 -0.165 0.000 0.962 50 G HN 0.578 nan 8.290 nan 0.000 0.476 51 D N 2.021 122.358 120.400 -0.105 0.000 2.382 51 D HA 0.313 4.954 4.640 0.001 0.000 0.259 51 D C 1.452 177.661 176.300 -0.150 0.000 1.224 51 D CA 1.566 55.509 54.000 -0.096 0.000 0.894 51 D CB 0.792 41.612 40.800 0.035 0.000 1.127 51 D HN 0.831 nan 8.370 nan 0.000 0.487 52 G N 4.177 112.747 108.800 -0.384 0.000 2.159 52 G HA2 -0.310 3.651 3.960 0.001 0.000 0.256 52 G HA3 -0.310 3.651 3.960 0.001 0.000 0.256 52 G C 0.693 175.498 174.900 -0.159 0.000 0.977 52 G CA 0.303 45.229 45.100 -0.290 0.000 0.652 52 G HN 0.572 nan 8.290 nan 0.000 0.531 53 M N 2.275 121.763 119.600 -0.186 0.000 3.254 53 M HA 0.444 4.925 4.480 0.001 0.000 0.257 53 M C 1.143 177.378 176.300 -0.109 0.000 1.490 53 M CA 0.608 55.826 55.300 -0.136 0.000 1.620 53 M CB -0.598 31.908 32.600 -0.156 0.000 1.157 53 M HN 0.300 nan 8.290 nan 0.000 0.541 54 G N 1.948 110.711 108.800 -0.062 0.000 2.580 54 G HA2 0.107 4.068 3.960 0.001 0.000 0.278 54 G HA3 0.107 4.068 3.960 0.001 0.000 0.278 54 G C -0.020 174.875 174.900 -0.009 0.000 1.212 54 G CA -0.522 44.566 45.100 -0.021 0.000 0.939 54 G HN 0.717 nan 8.290 nan 0.000 0.513 55 D N -0.688 119.719 120.400 0.012 0.000 2.158 55 D HA -0.167 4.473 4.640 0.001 0.000 0.197 55 D C 2.517 178.831 176.300 0.023 0.000 0.995 55 D CA 1.788 55.799 54.000 0.019 0.000 0.846 55 D CB 0.184 41.002 40.800 0.030 0.000 0.941 55 D HN 0.289 nan 8.370 nan 0.000 0.456 56 S N -0.253 115.458 115.700 0.019 0.000 2.368 56 S HA -0.197 4.273 4.470 0.001 0.000 0.225 56 S C 1.762 176.366 174.600 0.006 0.000 1.030 56 S CA 1.129 59.335 58.200 0.011 0.000 0.999 56 S CB -0.105 63.096 63.200 0.001 0.000 0.844 56 S HN 0.086 nan 8.310 nan 0.000 0.459 57 E N 1.121 121.320 120.200 -0.003 0.000 2.110 57 E HA -0.012 4.338 4.350 0.001 0.000 0.193 57 E C 1.882 178.492 176.600 0.016 0.000 0.988 57 E CA 1.215 57.607 56.400 -0.013 0.000 0.804 57 E CB -0.278 29.397 29.700 -0.042 0.000 0.745 57 E HN 0.602 nan 8.360 nan 0.000 0.458 58 I N 0.274 120.862 120.570 0.030 0.000 2.353 58 I HA -0.215 3.956 4.170 0.001 0.000 0.248 58 I C 1.859 178.074 176.117 0.163 0.000 1.119 58 I CA 1.155 62.514 61.300 0.100 0.000 1.417 58 I CB -0.356 37.689 38.000 0.075 0.000 1.078 58 I HN 0.116 nan 8.210 nan 0.000 0.421 59 T N 0.881 115.489 114.554 0.091 0.000 2.770 59 T HA -0.067 4.283 4.350 0.001 0.000 0.263 59 T C 2.134 176.879 174.700 0.075 0.000 1.039 59 T CA 1.328 63.471 62.100 0.071 0.000 1.142 59 T CB -0.260 68.634 68.868 0.043 0.000 0.868 59 T HN 0.435 nan 8.240 nan 0.000 0.435 60 A N 1.714 124.578 122.820 0.074 0.000 1.877 60 A HA 0.137 4.457 4.320 0.001 0.000 0.216 60 A C 2.678 180.346 177.584 0.139 0.000 1.186 60 A CA 1.917 54.006 52.037 0.087 0.000 0.620 60 A CB -1.270 17.763 19.000 0.055 0.000 0.822 60 A HN 0.495 nan 8.150 nan 0.000 0.443 61 A N -0.374 122.540 122.820 0.158 0.000 1.873 61 A HA -0.237 4.084 4.320 0.001 0.000 0.218 61 A C 2.294 180.044 177.584 0.275 0.000 1.193 61 A CA 2.000 54.188 52.037 0.251 0.000 0.629 61 A CB -0.587 18.599 19.000 0.310 0.000 0.826 61 A HN 0.559 nan 8.150 nan 0.000 0.447 62 R N -0.573 119.992 120.500 0.109 0.000 2.070 62 R HA -0.185 4.156 4.340 0.001 0.000 0.233 62 R C 1.995 178.226 176.300 -0.115 0.000 1.137 62 R CA 1.820 57.712 56.100 -0.347 0.000 0.945 62 R CB -0.408 29.677 30.300 -0.359 0.000 0.845 62 R HN 0.538 nan 8.270 nan 0.000 0.430 63 N N -0.194 118.506 118.700 0.001 0.000 2.091 63 N HA -0.239 4.502 4.740 0.001 0.000 0.193 63 N C 1.411 176.969 175.510 0.080 0.000 1.021 63 N CA 1.571 54.640 53.050 0.032 0.000 0.862 63 N CB -0.537 37.986 38.487 0.060 0.000 1.018 63 N HN 0.337 nan 8.380 nan 0.000 0.429 64 Y N 0.648 120.971 120.300 0.039 0.000 2.138 64 Y HA 0.095 4.645 4.550 0.001 0.000 0.286 64 Y C 2.236 178.195 175.900 0.098 0.000 1.115 64 Y CA 1.723 59.876 58.100 0.087 0.000 1.105 64 Y CB -0.627 37.929 38.460 0.160 0.000 1.004 64 Y HN 0.050 nan 8.280 nan 0.000 0.494 65 A N -0.333 122.765 122.820 0.463 0.000 1.968 65 A HA -0.048 4.272 4.320 0.001 0.000 0.217 65 A C 1.708 179.346 177.584 0.090 0.000 1.169 65 A CA 1.748 53.999 52.037 0.357 0.000 0.638 65 A CB -0.253 19.031 19.000 0.473 0.000 0.812 65 A HN 0.566 nan 8.150 nan 0.000 0.446 66 E N -1.341 118.835 120.200 -0.040 0.000 2.601 66 E HA 0.319 4.670 4.350 0.001 0.000 0.219 66 E C 0.696 177.244 176.600 -0.087 0.000 0.964 66 E CA 0.514 56.852 56.400 -0.103 0.000 1.050 66 E CB 0.376 29.930 29.700 -0.244 0.000 1.068 66 E HN 0.695 nan 8.360 nan 0.000 0.496 67 G N 1.494 110.249 108.800 -0.074 0.000 2.728 67 G HA2 -0.210 3.750 3.960 0.001 0.000 0.686 67 G HA3 -0.210 3.750 3.960 0.001 0.000 0.686 67 G C 0.909 175.776 174.900 -0.054 0.000 1.337 67 G CA -0.065 44.999 45.100 -0.060 0.000 0.861 67 G HN 0.222 nan 8.290 nan 0.000 0.597 68 A N 0.805 123.605 122.820 -0.034 0.000 1.940 68 A HA 0.082 4.403 4.320 0.001 0.000 0.221 68 A C 2.724 180.294 177.584 -0.025 0.000 1.190 68 A CA 2.827 54.849 52.037 -0.025 0.000 0.647 68 A CB -0.692 18.300 19.000 -0.013 0.000 0.821 68 A HN 2.482 nan 8.150 nan 0.000 0.457 69 G N -1.030 107.755 108.800 -0.024 0.000 3.181 69 G HA2 0.408 4.369 3.960 0.001 0.000 0.219 69 G HA3 0.408 4.369 3.960 0.001 0.000 0.219 69 G C 0.751 175.646 174.900 -0.009 0.000 1.182 69 G CA 0.643 45.733 45.100 -0.016 0.000 0.791 69 G HN 0.770 nan 8.290 nan 0.000 0.537 70 G N -0.225 108.559 108.800 -0.026 0.000 2.479 70 G HA2 0.417 4.378 3.960 0.001 0.000 0.275 70 G HA3 0.417 4.378 3.960 0.001 0.000 0.275 70 G C -0.797 174.144 174.900 0.068 0.000 1.421 70 G CA -0.440 44.647 45.100 -0.022 0.000 1.059 70 G HN 0.569 nan 8.290 nan 0.000 0.535 71 F N -1.531 118.310 119.950 -0.180 0.000 2.775 71 F HA 0.428 4.956 4.527 0.001 0.000 0.339 71 F C -1.810 173.933 175.800 -0.094 0.000 1.159 71 F CA -1.554 56.372 58.000 -0.123 0.000 1.145 71 F CB 0.491 39.460 39.000 -0.050 0.000 1.408 71 F HN 0.285 nan 8.300 nan 0.000 0.597 72 F N 6.549 126.190 119.950 -0.515 0.000 2.502 72 F HA 0.298 4.825 4.527 0.001 0.000 0.371 72 F C 1.607 176.851 175.800 -0.927 0.000 1.083 72 F CA 0.070 57.763 58.000 -0.512 0.000 1.174 72 F CB 1.063 39.880 39.000 -0.305 0.000 1.096 72 F HN 0.629 nan 8.300 nan 0.000 0.545 73 K N 2.048 122.188 120.400 -0.434 0.000 2.160 73 K HA -0.166 4.155 4.320 0.001 0.000 0.206 73 K C 1.902 178.337 176.600 -0.274 0.000 1.047 73 K CA 1.403 57.457 56.287 -0.388 0.000 0.930 73 K CB -0.075 32.369 32.500 -0.094 0.000 0.720 73 K HN 0.893 nan 8.250 nan 0.000 0.450 74 G N 0.381 109.060 108.800 -0.203 0.000 2.765 74 G HA2 -0.048 3.912 3.960 0.001 0.000 0.218 74 G HA3 -0.048 3.912 3.960 0.001 0.000 0.218 74 G C 1.331 176.132 174.900 -0.165 0.000 1.271 74 G CA -0.131 44.872 45.100 -0.162 0.000 0.865 74 G HN 0.061 nan 8.290 nan 0.000 0.604 75 I N 1.524 121.975 120.570 -0.199 0.000 2.236 75 I HA -0.201 3.969 4.170 0.001 0.000 0.249 75 I C 1.696 177.774 176.117 -0.064 0.000 1.102 75 I CA 1.441 62.637 61.300 -0.172 0.000 1.365 75 I CB -0.044 37.763 38.000 -0.322 0.000 1.051 75 I HN 0.111 nan 8.210 nan 0.000 0.420 76 D N 0.404 120.767 120.400 -0.062 0.000 2.354 76 D HA 0.111 4.752 4.640 0.001 0.000 0.209 76 D C 1.708 178.086 176.300 0.129 0.000 1.015 76 D CA 0.560 54.574 54.000 0.024 0.000 0.867 76 D CB 0.252 41.078 40.800 0.044 0.000 0.933 76 D HN 0.260 nan 8.370 nan 0.000 0.520 77 A N 0.434 123.272 122.820 0.029 0.000 2.310 77 A HA 0.184 4.505 4.320 0.001 0.000 0.230 77 A C 0.472 178.099 177.584 0.072 0.000 1.294 77 A CA -0.061 52.075 52.037 0.165 0.000 0.898 77 A CB -0.605 18.474 19.000 0.131 0.000 0.917 77 A HN 0.090 nan 8.150 nan 0.000 0.491 78 L N 0.849 122.112 121.223 0.067 0.000 2.257 78 L HA 0.295 4.635 4.340 0.001 0.000 0.290 78 L C -1.024 175.909 176.870 0.105 0.000 1.044 78 L CA -1.712 53.176 54.840 0.081 0.000 0.810 78 L CB 1.473 43.572 42.059 0.066 0.000 1.193 78 L HN 0.115 nan 8.230 nan 0.000 0.425 79 P HA -0.169 nan 4.420 nan 0.000 0.216 79 P C 0.168 177.518 177.300 0.083 0.000 1.150 79 P CA 1.239 64.409 63.100 0.116 0.000 0.843 79 P CB 0.388 32.183 31.700 0.158 0.000 0.787 80 L N 0.219 121.489 121.223 0.078 0.000 2.313 80 L HA 0.397 4.738 4.340 0.001 0.000 0.283 80 L C 0.511 177.399 176.870 0.030 0.000 1.013 80 L CA -0.401 54.467 54.840 0.046 0.000 0.816 80 L CB 1.888 43.968 42.059 0.035 0.000 1.236 80 L HN -0.057 nan 8.230 nan 0.000 0.419 81 T N -0.422 114.145 114.554 0.023 0.000 2.906 81 T HA 0.950 5.300 4.350 0.001 0.000 0.295 81 T C -0.232 174.473 174.700 0.009 0.000 1.075 81 T CA -0.659 61.447 62.100 0.009 0.000 1.005 81 T CB 2.354 71.231 68.868 0.014 0.000 1.136 81 T HN 0.727 nan 8.240 nan 0.000 0.498 82 G N 0.020 108.818 108.800 -0.004 0.000 2.663 82 G HA2 0.589 4.550 3.960 0.001 0.000 0.299 82 G HA3 0.589 4.550 3.960 0.001 0.000 0.299 82 G C -2.202 172.703 174.900 0.008 0.000 1.372 82 G CA -0.928 44.180 45.100 0.013 0.000 0.781 82 G HN 0.732 nan 8.290 nan 0.000 0.491 83 Q N -0.435 119.397 119.800 0.053 0.000 2.337 83 Q HA 0.610 4.950 4.340 0.001 0.000 0.270 83 Q C -1.292 174.825 176.000 0.196 0.000 1.043 83 Q CA -0.795 55.063 55.803 0.092 0.000 0.794 83 Q CB 2.486 31.282 28.738 0.098 0.000 1.281 83 Q HN 0.707 nan 8.270 nan 0.000 0.446 84 Y N -1.134 119.221 120.300 0.091 0.000 2.536 84 Y HA 0.833 5.383 4.550 0.001 0.000 0.347 84 Y C -0.666 175.319 175.900 0.143 0.000 1.000 84 Y CA -1.902 56.261 58.100 0.106 0.000 1.051 84 Y CB 0.619 39.138 38.460 0.098 0.000 1.259 84 Y HN 0.565 nan 8.280 nan 0.000 0.468 85 T N 0.219 114.844 114.554 0.118 0.000 2.875 85 T HA 0.467 4.818 4.350 0.001 0.000 0.284 85 T C -0.559 173.958 174.700 -0.305 0.000 0.995 85 T CA -0.245 61.815 62.100 -0.065 0.000 1.060 85 T CB 0.587 69.484 68.868 0.048 0.000 0.967 85 T HN 0.967 nan 8.240 nan 0.000 0.476 86 H N -0.482 118.483 119.070 -0.176 0.000 2.665 86 H HA 0.324 4.880 4.556 0.001 0.000 0.248 86 H C -0.365 174.868 175.328 -0.158 0.000 1.175 86 H CA -1.209 54.685 56.048 -0.258 0.000 0.952 86 H CB -1.180 28.503 29.762 -0.132 0.000 1.883 86 H HN 0.705 nan 8.280 nan 0.000 0.623 87 Y N 0.519 120.761 120.300 -0.097 0.000 2.550 87 Y HA 0.543 5.093 4.550 0.001 0.000 0.343 87 Y C 0.402 176.292 175.900 -0.015 0.000 1.245 87 Y CA -0.826 57.259 58.100 -0.025 0.000 1.462 87 Y CB 0.345 38.799 38.460 -0.010 0.000 1.340 87 Y HN 0.329 nan 8.280 nan 0.000 0.604 88 A N 3.735 126.647 122.820 0.153 0.000 2.580 88 A HA 0.824 5.144 4.320 0.001 0.000 0.275 88 A C -0.965 176.678 177.584 0.098 0.000 1.321 88 A CA -1.126 50.955 52.037 0.072 0.000 0.924 88 A CB 0.631 19.654 19.000 0.039 0.000 1.512 88 A HN 0.826 nan 8.150 nan 0.000 0.492 89 L N 0.651 121.905 121.223 0.052 0.000 2.354 89 L HA 0.356 4.697 4.340 0.001 0.000 0.269 89 L C -0.129 176.765 176.870 0.039 0.000 1.005 89 L CA -0.868 53.993 54.840 0.036 0.000 0.819 89 L CB 1.779 43.863 42.059 0.041 0.000 1.311 89 L HN 0.811 nan 8.230 nan 0.000 0.423 90 N N 1.988 120.683 118.700 -0.008 0.000 2.470 90 N HA -0.011 4.730 4.740 0.001 0.000 0.268 90 N C 0.577 176.085 175.510 -0.003 0.000 1.136 90 N CA -0.028 53.018 53.050 -0.008 0.000 0.961 90 N CB 1.678 40.139 38.487 -0.043 0.000 1.067 90 N HN 0.601 nan 8.380 nan 0.000 0.468 91 K N 4.803 125.191 120.400 -0.021 0.000 2.020 91 K HA -0.198 4.123 4.320 0.001 0.000 0.212 91 K C 1.312 177.847 176.600 -0.107 0.000 1.050 91 K CA 1.874 58.076 56.287 -0.142 0.000 0.929 91 K CB 0.093 32.365 32.500 -0.381 0.000 0.714 91 K HN 0.571 nan 8.250 nan 0.000 0.443 92 K N -0.960 119.390 120.400 -0.083 0.000 1.965 92 K HA -0.095 4.226 4.320 0.001 0.000 0.214 92 K C 2.407 178.992 176.600 -0.026 0.000 1.042 92 K CA 1.866 58.121 56.287 -0.052 0.000 0.950 92 K CB -0.787 31.686 32.500 -0.046 0.000 0.733 92 K HN 0.176 nan 8.250 nan 0.000 0.441 93 T N -0.777 113.761 114.554 -0.026 0.000 2.995 93 T HA -0.010 4.341 4.350 0.001 0.000 0.269 93 T C 1.200 175.891 174.700 -0.015 0.000 1.091 93 T CA 1.241 63.330 62.100 -0.018 0.000 1.128 93 T CB -0.541 68.313 68.868 -0.023 0.000 0.891 93 T HN 0.594 nan 8.240 nan 0.000 0.492 94 G N 1.472 110.260 108.800 -0.019 0.000 2.168 94 G HA2 -0.255 3.705 3.960 0.001 0.000 0.257 94 G HA3 -0.255 3.705 3.960 0.001 0.000 0.257 94 G C 0.103 174.986 174.900 -0.028 0.000 0.997 94 G CA 0.698 45.788 45.100 -0.017 0.000 0.708 94 G HN 0.578 nan 8.290 nan 0.000 0.520 95 K N 0.172 120.542 120.400 -0.049 0.000 2.127 95 K HA 0.504 4.825 4.320 0.001 0.000 0.240 95 K C -2.458 174.058 176.600 -0.140 0.000 1.024 95 K CA -1.982 54.254 56.287 -0.085 0.000 0.918 95 K CB 0.731 33.179 32.500 -0.086 0.000 1.108 95 K HN -0.003 nan 8.250 nan 0.000 0.485 96 P HA 0.040 nan 4.420 nan 0.000 0.278 96 P C -1.292 175.665 177.300 -0.573 0.000 1.238 96 P CA -0.068 62.796 63.100 -0.394 0.000 0.794 96 P CB 0.552 31.860 31.700 -0.653 0.000 0.955 97 D N 1.813 121.995 120.400 -0.365 0.000 2.441 97 D HA 0.124 4.765 4.640 0.001 0.000 0.231 97 D C 0.196 176.372 176.300 -0.206 0.000 1.073 97 D CA -0.492 53.334 54.000 -0.291 0.000 0.850 97 D CB 0.430 41.182 40.800 -0.080 0.000 1.062 97 D HN 0.253 nan 8.370 nan 0.000 0.524 98 Y N 1.582 121.916 120.300 0.056 0.000 2.556 98 Y HA -0.021 4.529 4.550 0.001 0.000 0.290 98 Y C 0.897 176.855 175.900 0.097 0.000 1.149 98 Y CA 0.315 58.456 58.100 0.069 0.000 1.329 98 Y CB 0.056 38.530 38.460 0.024 0.000 0.975 98 Y HN 0.132 nan 8.280 nan 0.000 0.561 99 V N 0.085 120.118 119.914 0.198 0.000 2.398 99 V HA 0.185 4.306 4.120 0.001 0.000 0.282 99 V C 0.225 176.395 176.094 0.128 0.000 1.014 99 V CA -1.037 61.370 62.300 0.179 0.000 0.838 99 V CB 1.133 33.040 31.823 0.140 0.000 1.018 99 V HN 0.073 nan 8.190 nan 0.000 0.432 100 T N 2.983 117.640 114.554 0.171 0.000 2.828 100 T HA 0.298 4.649 4.350 0.001 0.000 0.290 100 T C -0.047 174.699 174.700 0.077 0.000 1.019 100 T CA -0.234 61.937 62.100 0.118 0.000 1.031 100 T CB 0.914 69.878 68.868 0.160 0.000 1.001 100 T HN 0.914 nan 8.240 nan 0.000 0.531 101 D N 0.728 121.155 120.400 0.044 0.000 2.588 101 D HA 0.344 4.984 4.640 0.001 0.000 0.268 101 D C 1.519 177.894 176.300 0.124 0.000 1.176 101 D CA -0.138 53.891 54.000 0.050 0.000 1.080 101 D CB 0.348 41.146 40.800 -0.004 0.000 1.186 101 D HN 0.630 nan 8.370 nan 0.000 0.619 102 G N -0.733 108.185 108.800 0.196 0.000 2.432 102 G HA2 -0.074 3.886 3.960 0.001 0.000 0.219 102 G HA3 -0.074 3.886 3.960 0.001 0.000 0.219 102 G C 1.370 176.314 174.900 0.073 0.000 1.135 102 G CA 1.315 46.547 45.100 0.219 0.000 0.767 102 G HN 0.624 nan 8.290 nan 0.000 0.550 103 A N 1.145 123.967 122.820 0.004 0.000 1.855 103 A HA 0.441 4.762 4.320 0.001 0.000 0.213 103 A C 2.810 180.293 177.584 -0.169 0.000 1.195 103 A CA 1.912 53.892 52.037 -0.095 0.000 0.610 103 A CB -0.847 18.097 19.000 -0.094 0.000 0.837 103 A HN 0.685 nan 8.150 nan 0.000 0.444 104 A N 0.455 123.191 122.820 -0.140 0.000 1.933 104 A HA -0.098 4.223 4.320 0.001 0.000 0.218 104 A C 2.499 179.985 177.584 -0.163 0.000 1.175 104 A CA 2.436 54.370 52.037 -0.171 0.000 0.628 104 A CB -0.934 17.995 19.000 -0.119 0.000 0.814 104 A HN 0.866 nan 8.150 nan 0.000 0.444 105 S N 0.308 115.958 115.700 -0.084 0.000 2.355 105 S HA 0.061 4.532 4.470 0.001 0.000 0.222 105 S C 2.180 176.589 174.600 -0.319 0.000 1.031 105 S CA 1.212 59.390 58.200 -0.037 0.000 0.993 105 S CB -0.862 62.448 63.200 0.183 0.000 0.859 105 S HN 0.892 nan 8.310 nan 0.000 0.453 106 A N 1.977 124.444 122.820 -0.587 0.000 1.908 106 A HA -0.084 4.237 4.320 0.001 0.000 0.218 106 A C 2.425 179.310 177.584 -1.164 0.000 1.181 106 A CA 2.251 53.398 52.037 -1.484 0.000 0.627 106 A CB -1.793 16.757 19.000 -0.750 0.000 0.818 106 A HN 0.552 nan 8.150 nan 0.000 0.445 107 T N 0.242 114.432 114.554 -0.605 0.000 2.720 107 T HA -0.062 4.288 4.350 0.001 0.000 0.268 107 T C 2.224 176.687 174.700 -0.395 0.000 1.037 107 T CA 1.723 63.560 62.100 -0.437 0.000 1.144 107 T CB -0.519 68.158 68.868 -0.319 0.000 0.864 107 T HN 0.638 nan 8.240 nan 0.000 0.444 108 A N 1.536 124.156 122.820 -0.333 0.000 1.865 108 A HA -0.142 4.179 4.320 0.001 0.000 0.217 108 A C 2.151 179.685 177.584 -0.084 0.000 1.191 108 A CA 2.055 53.971 52.037 -0.202 0.000 0.623 108 A CB -1.226 17.692 19.000 -0.137 0.000 0.826 108 A HN 0.872 nan 8.150 nan 0.000 0.444 109 W N 0.035 121.348 121.300 0.022 0.000 2.595 109 W HA 0.150 4.810 4.660 0.001 0.000 0.257 109 W C 1.594 178.221 176.519 0.179 0.000 1.267 109 W CA 0.731 58.146 57.345 0.117 0.000 1.300 109 W CB -0.796 28.749 29.460 0.142 0.000 1.120 109 W HN 0.148 nan 8.180 nan 0.000 0.618 110 S N 0.329 115.922 115.700 -0.177 0.000 2.388 110 S HA -0.114 4.356 4.470 0.001 0.000 0.223 110 S C 1.899 176.561 174.600 0.104 0.000 1.034 110 S CA 1.902 60.097 58.200 -0.008 0.000 0.963 110 S CB -0.483 62.580 63.200 -0.229 0.000 0.827 110 S HN 0.519 nan 8.310 nan 0.000 0.481 111 T N -2.744 111.631 114.554 -0.297 0.000 3.000 111 T HA 0.443 4.793 4.350 0.001 0.000 0.248 111 T C 1.453 175.224 174.700 -1.548 0.000 1.034 111 T CA 0.899 62.565 62.100 -0.723 0.000 1.060 111 T CB 0.327 68.963 68.868 -0.388 0.000 0.983 111 T HN 0.559 nan 8.240 nan 0.000 0.482 112 G N 0.656 108.911 108.800 -0.907 0.000 2.141 112 G HA2 -0.116 3.844 3.960 0.001 0.000 0.231 112 G HA3 -0.116 3.844 3.960 0.001 0.000 0.231 112 G C -0.026 174.710 174.900 -0.273 0.000 0.984 112 G CA 0.016 44.752 45.100 -0.606 0.000 0.660 112 G HN 1.190 nan 8.290 nan 0.000 0.525 113 V N 0.748 120.452 119.914 -0.350 0.000 2.577 113 V HA 0.673 4.793 4.120 0.001 0.000 0.303 113 V C 0.165 176.126 176.094 -0.222 0.000 1.042 113 V CA -1.277 60.853 62.300 -0.283 0.000 0.872 113 V CB 1.534 33.080 31.823 -0.462 0.000 0.998 113 V HN 0.209 nan 8.190 nan 0.000 0.423 114 K N 3.109 123.415 120.400 -0.157 0.000 2.336 114 K HA 0.406 4.727 4.320 0.001 0.000 0.262 114 K C 0.019 176.543 176.600 -0.127 0.000 0.992 114 K CA 0.143 56.349 56.287 -0.135 0.000 0.927 114 K CB 1.236 33.688 32.500 -0.080 0.000 0.956 114 K HN 0.885 nan 8.250 nan 0.000 0.495 115 T N -0.183 114.299 114.554 -0.121 0.000 2.731 115 T HA 0.437 4.788 4.350 0.001 0.000 0.300 115 T C -1.512 173.134 174.700 -0.090 0.000 1.283 115 T CA -0.817 61.210 62.100 -0.122 0.000 1.005 115 T CB 0.398 69.115 68.868 -0.253 0.000 1.420 115 T HN 0.409 nan 8.240 nan 0.000 0.503 116 Y N 0.957 121.225 120.300 -0.053 0.000 2.307 116 Y HA 0.683 5.234 4.550 0.001 0.000 0.324 116 Y C 0.393 176.273 175.900 -0.034 0.000 1.238 116 Y CA -1.382 56.694 58.100 -0.040 0.000 1.280 116 Y CB -0.047 38.392 38.460 -0.035 0.000 1.248 116 Y HN 0.394 nan 8.280 nan 0.000 0.508 117 N N 1.410 120.136 118.700 0.042 0.000 2.411 117 N HA 0.304 5.045 4.740 0.001 0.000 0.265 117 N C 0.984 176.495 175.510 0.001 0.000 1.266 117 N CA 1.294 54.336 53.050 -0.013 0.000 0.889 117 N CB 0.784 39.288 38.487 0.028 0.000 1.069 117 N HN 1.087 nan 8.380 nan 0.000 0.476 118 G N 0.016 108.762 108.800 -0.090 0.000 2.253 118 G HA2 -0.154 3.806 3.960 0.001 0.000 0.209 118 G HA3 -0.154 3.806 3.960 0.001 0.000 0.209 118 G C 0.151 174.968 174.900 -0.138 0.000 0.997 118 G CA -0.001 45.073 45.100 -0.043 0.000 0.640 118 G HN 0.868 nan 8.290 nan 0.000 0.496 119 A N 0.414 122.987 122.820 -0.412 0.000 2.388 119 A HA 0.763 5.084 4.320 0.001 0.000 0.257 119 A C 0.031 177.443 177.584 -0.287 0.000 1.095 119 A CA 0.166 51.916 52.037 -0.478 0.000 0.791 119 A CB 0.473 18.860 19.000 -1.021 0.000 1.029 119 A HN 0.868 nan 8.150 nan 0.000 0.489 120 L N 2.546 123.652 121.223 -0.195 0.000 2.401 120 L HA 0.523 4.863 4.340 0.001 0.000 0.263 120 L C 1.021 177.770 176.870 -0.200 0.000 1.004 120 L CA 0.313 55.037 54.840 -0.193 0.000 0.881 120 L CB 1.329 43.296 42.059 -0.153 0.000 1.219 120 L HN 1.226 nan 8.230 nan 0.000 0.441 121 G N 2.534 111.205 108.800 -0.214 0.000 2.136 121 G HA2 -0.200 3.760 3.960 0.001 0.000 0.242 121 G HA3 -0.200 3.760 3.960 0.001 0.000 0.242 121 G C -0.150 174.811 174.900 0.101 0.000 0.989 121 G CA 0.193 45.203 45.100 -0.150 0.000 0.682 121 G HN 0.666 nan 8.290 nan 0.000 0.522 122 V N -2.149 117.784 119.914 0.032 0.000 2.925 122 V HA 0.840 4.961 4.120 0.001 0.000 0.311 122 V C 0.033 176.174 176.094 0.079 0.000 1.104 122 V CA -0.578 61.789 62.300 0.112 0.000 0.954 122 V CB 2.096 33.982 31.823 0.104 0.000 1.022 122 V HN 0.390 nan 8.190 nan 0.000 0.427 123 D N 3.206 123.715 120.400 0.181 0.000 2.447 123 D HA 0.218 4.858 4.640 0.001 0.000 0.265 123 D C 1.529 177.907 176.300 0.130 0.000 1.250 123 D CA -0.203 53.853 54.000 0.092 0.000 1.046 123 D CB 0.641 41.513 40.800 0.121 0.000 1.095 123 D HN 0.824 nan 8.370 nan 0.000 0.555 124 I N -2.809 117.790 120.570 0.048 0.000 2.530 124 I HA -0.230 3.941 4.170 0.001 0.000 0.257 124 I C 1.135 177.305 176.117 0.089 0.000 1.179 124 I CA 1.133 62.520 61.300 0.145 0.000 1.440 124 I CB -0.609 37.390 38.000 -0.002 0.000 1.087 124 I HN 0.207 nan 8.210 nan 0.000 0.440 125 H N 1.757 120.901 119.070 0.122 0.000 2.548 125 H HA 0.144 4.701 4.556 0.001 0.000 0.268 125 H C 0.619 175.989 175.328 0.071 0.000 0.975 125 H CA 0.679 56.767 56.048 0.068 0.000 1.195 125 H CB -0.027 29.769 29.762 0.057 0.000 1.397 125 H HN 0.560 nan 8.280 nan 0.000 0.572 126 E N -0.856 119.479 120.200 0.224 0.000 4.027 126 E HA -0.141 4.210 4.350 0.001 0.000 0.338 126 E C -0.373 176.291 176.600 0.107 0.000 0.738 126 E CA 0.166 56.668 56.400 0.171 0.000 1.334 126 E CB -1.121 28.655 29.700 0.127 0.000 1.687 126 E HN 0.160 nan 8.360 nan 0.000 0.407 127 K N 2.107 122.567 120.400 0.099 0.000 2.234 127 K HA 0.219 4.539 4.320 0.001 0.000 0.282 127 K C -0.313 176.226 176.600 -0.101 0.000 1.039 127 K CA -0.270 55.998 56.287 -0.031 0.000 0.928 127 K CB 0.590 33.046 32.500 -0.073 0.000 1.039 127 K HN 0.009 nan 8.250 nan 0.000 0.470 128 D N 1.973 122.282 120.400 -0.152 0.000 2.362 128 D HA 0.120 4.760 4.640 0.001 0.000 0.242 128 D C -0.038 176.072 176.300 -0.315 0.000 1.132 128 D CA 0.422 54.349 54.000 -0.123 0.000 0.907 128 D CB 0.440 41.083 40.800 -0.262 0.000 1.195 128 D HN 0.369 nan 8.370 nan 0.000 0.429 129 H N 0.070 119.149 119.070 0.015 0.000 2.930 129 H HA 0.302 4.858 4.556 0.001 0.000 0.371 129 H C -2.346 173.013 175.328 0.052 0.000 1.169 129 H CA -1.442 54.595 56.048 -0.018 0.000 1.157 129 H CB 2.262 31.987 29.762 -0.063 0.000 1.789 129 H HN 0.212 nan 8.280 nan 0.000 0.547 130 P HA -0.006 nan 4.420 nan 0.000 0.271 130 P C 0.167 177.559 177.300 0.154 0.000 1.216 130 P CA -0.159 63.027 63.100 0.144 0.000 0.776 130 P CB 0.876 32.630 31.700 0.090 0.000 0.881 131 T N -0.550 114.097 114.554 0.155 0.000 2.902 131 T HA 0.209 4.559 4.350 0.001 0.000 0.280 131 T C 1.193 175.936 174.700 0.071 0.000 0.992 131 T CA -0.656 61.499 62.100 0.092 0.000 1.015 131 T CB 0.611 69.492 68.868 0.020 0.000 1.044 131 T HN 0.182 nan 8.240 nan 0.000 0.520 132 I N 0.886 121.460 120.570 0.008 0.000 2.493 132 I HA 0.074 4.244 4.170 0.001 0.000 0.254 132 I C 1.942 177.785 176.117 -0.456 0.000 1.160 132 I CA 0.834 61.972 61.300 -0.269 0.000 1.445 132 I CB -0.602 37.128 38.000 -0.450 0.000 1.086 132 I HN 0.788 nan 8.210 nan 0.000 0.433 133 L N -0.101 120.941 121.223 -0.302 0.000 2.072 133 L HA -0.152 4.189 4.340 0.001 0.000 0.205 133 L C 2.351 179.187 176.870 -0.056 0.000 1.079 133 L CA 1.409 56.148 54.840 -0.169 0.000 0.752 133 L CB -0.413 41.699 42.059 0.087 0.000 0.906 133 L HN 0.222 nan 8.230 nan 0.000 0.436 134 E N -0.240 119.953 120.200 -0.012 0.000 2.038 134 E HA -0.287 4.063 4.350 0.001 0.000 0.195 134 E C 2.178 178.775 176.600 -0.006 0.000 1.000 134 E CA 1.944 58.358 56.400 0.023 0.000 0.803 134 E CB -0.280 29.459 29.700 0.066 0.000 0.750 134 E HN 0.532 nan 8.360 nan 0.000 0.448 135 M N 0.640 120.221 119.600 -0.032 0.000 2.202 135 M HA -0.169 4.311 4.480 0.001 0.000 0.262 135 M C 2.452 178.713 176.300 -0.066 0.000 1.063 135 M CA 1.368 56.642 55.300 -0.044 0.000 1.097 135 M CB -0.290 32.272 32.600 -0.062 0.000 1.382 135 M HN 0.143 nan 8.290 nan 0.000 0.413 136 A N 0.681 123.437 122.820 -0.106 0.000 1.865 136 A HA -0.227 4.094 4.320 0.001 0.000 0.217 136 A C 2.152 179.738 177.584 0.003 0.000 1.191 136 A CA 2.144 54.141 52.037 -0.066 0.000 0.623 136 A CB -0.698 18.259 19.000 -0.071 0.000 0.826 136 A HN 0.439 nan 8.150 nan 0.000 0.444 137 K N -0.467 119.945 120.400 0.020 0.000 2.103 137 K HA -0.109 4.212 4.320 0.001 0.000 0.207 137 K C 2.062 178.676 176.600 0.025 0.000 1.048 137 K CA 1.306 57.616 56.287 0.038 0.000 0.930 137 K CB -0.315 32.213 32.500 0.045 0.000 0.716 137 K HN 0.399 nan 8.250 nan 0.000 0.444 138 A N 0.573 123.402 122.820 0.014 0.000 1.969 138 A HA -0.022 4.299 4.320 0.001 0.000 0.218 138 A C 2.175 179.764 177.584 0.009 0.000 1.169 138 A CA 1.585 53.629 52.037 0.012 0.000 0.635 138 A CB -0.560 18.445 19.000 0.009 0.000 0.810 138 A HN 0.434 nan 8.150 nan 0.000 0.445 139 A N -2.009 120.813 122.820 0.004 0.000 2.167 139 A HA 0.381 4.702 4.320 0.001 0.000 0.214 139 A C 1.868 179.460 177.584 0.014 0.000 1.151 139 A CA 1.403 53.442 52.037 0.003 0.000 0.735 139 A CB -0.743 18.251 19.000 -0.009 0.000 0.802 139 A HN 1.817 nan 8.150 nan 0.000 0.467 140 G N -1.770 107.043 108.800 0.022 0.000 2.195 140 G HA2 -0.186 3.775 3.960 0.001 0.000 0.224 140 G HA3 -0.186 3.775 3.960 0.001 0.000 0.224 140 G C 0.165 175.093 174.900 0.047 0.000 0.990 140 G CA 0.065 45.183 45.100 0.031 0.000 0.639 140 G HN 0.411 nan 8.290 nan 0.000 0.514 141 L N 1.183 122.438 121.223 0.054 0.000 2.464 141 L HA 0.595 4.935 4.340 0.001 0.000 0.264 141 L C 1.296 178.234 176.870 0.112 0.000 1.199 141 L CA -0.065 54.828 54.840 0.088 0.000 0.818 141 L CB 0.635 42.748 42.059 0.090 0.000 1.102 141 L HN 0.352 nan 8.230 nan 0.000 0.473 142 A N 1.108 124.020 122.820 0.153 0.000 2.322 142 A HA 0.618 4.939 4.320 0.001 0.000 0.269 142 A C 0.049 177.754 177.584 0.201 0.000 1.094 142 A CA -0.190 51.934 52.037 0.146 0.000 0.807 142 A CB 0.444 19.523 19.000 0.132 0.000 1.047 142 A HN 0.748 nan 8.150 nan 0.000 0.487 143 T N -1.193 113.457 114.554 0.160 0.000 2.900 143 T HA 0.775 5.126 4.350 0.001 0.000 0.295 143 T C -0.253 174.523 174.700 0.126 0.000 1.044 143 T CA -0.074 62.153 62.100 0.211 0.000 0.995 143 T CB 1.862 70.864 68.868 0.223 0.000 1.072 143 T HN 1.605 nan 8.240 nan 0.000 0.473 144 G N 0.718 109.584 108.800 0.110 0.000 2.706 144 G HA2 0.573 4.533 3.960 0.001 0.000 0.297 144 G HA3 0.573 4.533 3.960 0.001 0.000 0.297 144 G C -1.792 173.127 174.900 0.033 0.000 1.403 144 G CA -0.858 44.261 45.100 0.032 0.000 0.954 144 G HN 0.804 nan 8.290 nan 0.000 0.500 145 N N 0.619 119.341 118.700 0.036 0.000 2.549 145 N HA 0.493 5.233 4.740 0.001 0.000 0.281 145 N C -1.216 174.310 175.510 0.027 0.000 1.084 145 N CA -0.295 52.784 53.050 0.048 0.000 0.862 145 N CB 1.930 40.469 38.487 0.086 0.000 1.333 145 N HN 0.305 nan 8.380 nan 0.000 0.523 146 V N 1.504 121.422 119.914 0.006 0.000 2.555 146 V HA 0.838 4.958 4.120 0.001 0.000 0.302 146 V C -0.035 176.065 176.094 0.010 0.000 1.038 146 V CA -0.613 61.690 62.300 0.005 0.000 0.887 146 V CB 1.394 33.199 31.823 -0.030 0.000 0.991 146 V HN 0.712 nan 8.190 nan 0.000 0.434 147 S N 1.883 117.598 115.700 0.025 0.000 2.587 147 S HA 0.449 4.919 4.470 0.001 0.000 0.269 147 S C 0.316 174.934 174.600 0.031 0.000 1.154 147 S CA 0.226 58.440 58.200 0.024 0.000 0.824 147 S CB 2.131 65.356 63.200 0.041 0.000 1.118 147 S HN 1.003 nan 8.310 nan 0.000 0.462 148 T N 0.126 114.691 114.554 0.018 0.000 3.069 148 T HA 0.653 5.003 4.350 0.001 0.000 0.252 148 T C 0.648 175.372 174.700 0.039 0.000 1.053 148 T CA 0.373 62.484 62.100 0.019 0.000 0.964 148 T CB 0.150 69.009 68.868 -0.015 0.000 1.005 148 T HN 0.923 nan 8.240 nan 0.000 0.532 149 A N 1.228 124.077 122.820 0.048 0.000 2.352 149 A HA 0.662 4.983 4.320 0.001 0.000 0.299 149 A C -0.214 177.407 177.584 0.061 0.000 1.160 149 A CA -0.964 51.109 52.037 0.061 0.000 0.933 149 A CB 0.626 19.667 19.000 0.069 0.000 1.387 149 A HN 0.459 nan 8.150 nan 0.000 0.487 150 E N -0.133 120.109 120.200 0.070 0.000 2.414 150 E HA 0.086 4.437 4.350 0.001 0.000 0.263 150 E C 0.333 176.932 176.600 -0.002 0.000 1.000 150 E CA -0.072 56.361 56.400 0.054 0.000 0.914 150 E CB 0.406 30.163 29.700 0.094 0.000 0.948 150 E HN 0.506 nan 8.360 nan 0.000 0.444 151 L N 2.574 123.797 121.223 -0.000 0.000 2.353 151 L HA -0.229 4.111 4.340 0.001 0.000 0.220 151 L C 1.780 178.576 176.870 -0.124 0.000 1.133 151 L CA 1.139 55.968 54.840 -0.018 0.000 0.798 151 L CB -0.231 41.851 42.059 0.038 0.000 0.922 151 L HN 0.543 nan 8.230 nan 0.000 0.445 152 Q N -1.066 118.568 119.800 -0.277 0.000 2.424 152 Q HA -0.006 4.334 4.340 0.001 0.000 0.204 152 Q C 0.461 176.079 176.000 -0.638 0.000 0.933 152 Q CA 0.107 55.537 55.803 -0.621 0.000 0.929 152 Q CB 0.001 28.043 28.738 -1.160 0.000 1.037 152 Q HN 0.262 nan 8.270 nan 0.000 0.511 153 D N -0.458 119.776 120.400 -0.277 0.000 2.368 153 D HA 0.108 4.749 4.640 0.001 0.000 0.240 153 D C 0.937 177.222 176.300 -0.025 0.000 1.169 153 D CA 0.519 54.499 54.000 -0.035 0.000 0.906 153 D CB 0.877 41.719 40.800 0.071 0.000 1.187 153 D HN 0.111 nan 8.370 nan 0.000 0.435 154 A N 2.230 125.074 122.820 0.041 0.000 1.896 154 A HA -0.271 4.049 4.320 0.001 0.000 0.220 154 A C 2.117 179.701 177.584 0.001 0.000 1.206 154 A CA 2.847 54.892 52.037 0.014 0.000 0.647 154 A CB -1.228 17.799 19.000 0.046 0.000 0.828 154 A HN 0.731 nan 8.150 nan 0.000 0.455 155 T N 0.390 114.986 114.554 0.070 0.000 2.652 155 T HA -0.099 4.251 4.350 0.001 0.000 0.267 155 T C -0.081 174.687 174.700 0.112 0.000 1.039 155 T CA 1.775 63.956 62.100 0.135 0.000 1.153 155 T CB -1.288 67.713 68.868 0.222 0.000 0.863 155 T HN 0.583 nan 8.240 nan 0.000 0.428 156 P HA 0.165 nan 4.420 nan 0.000 0.220 156 P C 1.416 178.722 177.300 0.010 0.000 1.152 156 P CA 1.054 64.192 63.100 0.062 0.000 0.812 156 P CB -0.131 31.594 31.700 0.041 0.000 0.792 157 A N 0.971 123.765 122.820 -0.044 0.000 1.969 157 A HA 0.040 4.361 4.320 0.001 0.000 0.218 157 A C 2.426 179.937 177.584 -0.121 0.000 1.169 157 A CA 1.605 53.587 52.037 -0.092 0.000 0.635 157 A CB -1.491 17.429 19.000 -0.134 0.000 0.810 157 A HN 0.205 nan 8.150 nan 0.000 0.445 158 A N -0.622 122.118 122.820 -0.133 0.000 2.186 158 A HA 0.023 4.343 4.320 0.001 0.000 0.219 158 A C 1.907 179.371 177.584 -0.199 0.000 1.159 158 A CA 1.247 53.157 52.037 -0.212 0.000 0.680 158 A CB -0.463 18.364 19.000 -0.289 0.000 0.787 158 A HN 0.492 nan 8.150 nan 0.000 0.467 159 L N -1.010 120.157 121.223 -0.094 0.000 2.477 159 L HA 0.027 4.367 4.340 0.001 0.000 0.220 159 L C 1.467 178.317 176.870 -0.034 0.000 1.106 159 L CA 0.745 55.572 54.840 -0.021 0.000 0.851 159 L CB 0.529 42.653 42.059 0.107 0.000 0.994 159 L HN 0.404 nan 8.230 nan 0.000 0.462 160 V N -5.619 114.247 119.914 -0.079 0.000 3.392 160 V HA 0.544 4.664 4.120 0.001 0.000 0.294 160 V C 0.322 176.361 176.094 -0.092 0.000 1.561 160 V CA -0.114 62.160 62.300 -0.044 0.000 1.056 160 V CB 0.136 31.962 31.823 0.004 0.000 0.882 160 V HN 0.050 nan 8.190 nan 0.000 0.440 161 A N 0.040 122.728 122.820 -0.220 0.000 2.401 161 A HA 0.861 5.182 4.320 0.001 0.000 0.310 161 A C -0.832 176.501 177.584 -0.417 0.000 1.075 161 A CA -0.470 51.451 52.037 -0.193 0.000 0.746 161 A CB 1.038 19.966 19.000 -0.120 0.000 1.277 161 A HN 0.501 nan 8.150 nan 0.000 0.425 162 H N 1.799 120.850 119.070 -0.030 0.000 2.541 162 H HA 0.421 4.978 4.556 0.001 0.000 0.246 162 H C -0.451 174.866 175.328 -0.017 0.000 1.341 162 H CA -0.175 55.855 56.048 -0.028 0.000 1.469 162 H CB 0.732 30.481 29.762 -0.023 0.000 1.472 162 H HN 0.635 nan 8.280 nan 0.000 0.503 163 V N -0.183 119.750 119.914 0.032 0.000 3.166 163 V HA 0.472 4.593 4.120 0.001 0.000 0.317 163 V C 1.221 177.341 176.094 0.044 0.000 1.136 163 V CA -0.611 61.712 62.300 0.039 0.000 1.035 163 V CB 1.806 33.642 31.823 0.022 0.000 1.110 163 V HN 0.530 nan 8.190 nan 0.000 0.450 164 T N -2.310 112.287 114.554 0.072 0.000 3.044 164 T HA 0.278 4.628 4.350 0.001 0.000 0.250 164 T C 0.713 175.496 174.700 0.137 0.000 1.081 164 T CA 0.680 62.859 62.100 0.132 0.000 1.040 164 T CB -0.067 68.883 68.868 0.137 0.000 0.962 164 T HN 1.194 nan 8.240 nan 0.000 0.506 165 S N 0.895 116.641 115.700 0.077 0.000 2.572 165 S HA 0.360 4.831 4.470 0.001 0.000 0.274 165 S C 0.849 175.480 174.600 0.052 0.000 1.150 165 S CA -0.989 57.253 58.200 0.069 0.000 0.944 165 S CB 1.464 64.706 63.200 0.070 0.000 1.071 165 S HN 0.446 nan 8.310 nan 0.000 0.479 166 R N 3.391 123.917 120.500 0.044 0.000 2.241 166 R HA 0.008 4.349 4.340 0.001 0.000 0.224 166 R C 1.068 177.467 176.300 0.165 0.000 1.101 166 R CA 1.162 57.307 56.100 0.076 0.000 0.995 166 R CB -0.443 29.893 30.300 0.059 0.000 0.870 166 R HN 0.524 nan 8.270 nan 0.000 0.463 167 K N 0.486 120.944 120.400 0.097 0.000 2.439 167 K HA 0.034 4.354 4.320 0.001 0.000 0.197 167 K C 0.296 176.956 176.600 0.099 0.000 1.041 167 K CA 0.540 56.855 56.287 0.047 0.000 0.970 167 K CB 0.147 32.636 32.500 -0.019 0.000 0.773 167 K HN 0.163 nan 8.250 nan 0.000 0.479 168 c N 2.532 121.213 118.600 0.134 0.000 3.247 168 c HA 0.127 4.698 4.570 0.001 0.000 0.573 168 c C 1.336 175.534 174.090 0.180 0.000 1.106 168 c CA -0.944 55.454 56.329 0.116 0.000 1.209 168 c CB -2.358 40.190 42.510 0.063 0.000 1.460 168 c HN 0.324 nan 8.230 nan 0.000 0.634 169 Y N 1.973 122.248 120.300 -0.041 0.000 2.044 169 Y HA 0.040 4.591 4.550 0.001 0.000 0.264 169 Y C 1.975 177.822 175.900 -0.089 0.000 1.111 169 Y CA 1.980 60.045 58.100 -0.058 0.000 1.088 169 Y CB -0.958 37.473 38.460 -0.048 0.000 0.981 169 Y HN 0.488 nan 8.280 nan 0.000 0.478 170 G N -2.623 106.241 108.800 0.107 0.000 2.932 170 G HA2 0.380 4.341 3.960 0.001 0.000 0.283 170 G HA3 0.380 4.341 3.960 0.001 0.000 0.283 170 G C -2.049 172.848 174.900 -0.004 0.000 1.336 170 G CA -1.150 43.941 45.100 -0.015 0.000 1.056 170 G HN -0.045 nan 8.290 nan 0.000 0.522 171 P HA -0.276 nan 4.420 nan 0.000 0.219 171 P C 2.420 179.722 177.300 0.002 0.000 1.159 171 P CA 3.093 66.189 63.100 -0.007 0.000 0.944 171 P CB -0.004 31.691 31.700 -0.008 0.000 0.792 172 S N -0.254 115.447 115.700 0.001 0.000 2.377 172 S HA -0.279 4.191 4.470 0.001 0.000 0.224 172 S C 2.171 176.772 174.600 0.001 0.000 1.042 172 S CA 1.762 59.963 58.200 0.001 0.000 1.086 172 S CB -1.813 61.386 63.200 -0.002 0.000 0.995 172 S HN 0.220 nan 8.310 nan 0.000 0.428 173 A N 1.875 124.696 122.820 0.001 0.000 1.908 173 A HA -0.086 4.235 4.320 0.001 0.000 0.218 173 A C 2.453 180.043 177.584 0.010 0.000 1.181 173 A CA 2.296 54.332 52.037 -0.001 0.000 0.627 173 A CB -1.831 17.165 19.000 -0.006 0.000 0.818 173 A HN 0.624 nan 8.150 nan 0.000 0.445 174 T N 0.353 114.918 114.554 0.018 0.000 2.720 174 T HA -0.142 4.208 4.350 0.001 0.000 0.268 174 T C 2.180 176.889 174.700 0.014 0.000 1.037 174 T CA 1.759 63.871 62.100 0.020 0.000 1.144 174 T CB -0.408 68.471 68.868 0.018 0.000 0.864 174 T HN 0.527 nan 8.240 nan 0.000 0.444 175 S N 1.374 117.080 115.700 0.010 0.000 2.400 175 S HA -0.116 4.354 4.470 0.001 0.000 0.232 175 S C 1.983 176.586 174.600 0.005 0.000 1.025 175 S CA 1.060 59.265 58.200 0.007 0.000 0.993 175 S CB -0.242 62.961 63.200 0.005 0.000 0.808 175 S HN 0.651 nan 8.310 nan 0.000 0.478 176 E N 0.264 120.466 120.200 0.003 0.000 2.340 176 E HA 0.077 4.428 4.350 0.001 0.000 0.194 176 E C 1.469 178.071 176.600 0.002 0.000 0.996 176 E CA 0.536 56.936 56.400 0.000 0.000 0.869 176 E CB 0.147 29.844 29.700 -0.005 0.000 0.835 176 E HN 0.359 nan 8.360 nan 0.000 0.493 177 K N -0.642 119.763 120.400 0.008 0.000 2.435 177 K HA 0.206 4.526 4.320 0.001 0.000 0.199 177 K C -0.002 176.612 176.600 0.023 0.000 1.153 177 K CA 0.137 56.432 56.287 0.013 0.000 0.974 177 K CB 1.280 33.787 32.500 0.012 0.000 0.997 177 K HN -0.076 nan 8.250 nan 0.000 0.547 178 c N 2.003 120.617 118.600 0.024 0.000 3.335 178 c HA 0.311 4.882 4.570 0.001 0.000 0.217 178 c C -2.088 172.015 174.090 0.022 0.000 1.330 178 c CA -1.365 54.982 56.329 0.030 0.000 1.470 178 c CB 0.548 43.080 42.510 0.037 0.000 1.806 178 c HN 0.196 nan 8.230 nan 0.000 0.468 179 P HA -0.039 nan 4.420 nan 0.000 0.216 179 P C 1.647 178.954 177.300 0.013 0.000 1.153 179 P CA 1.407 64.514 63.100 0.012 0.000 0.848 179 P CB 0.178 31.883 31.700 0.008 0.000 0.787 180 G N -1.545 107.264 108.800 0.015 0.000 2.956 180 G HA2 -0.127 3.834 3.960 0.001 0.000 0.207 180 G HA3 -0.127 3.834 3.960 0.001 0.000 0.207 180 G C 1.069 175.980 174.900 0.018 0.000 1.162 180 G CA 0.311 45.420 45.100 0.014 0.000 0.796 180 G HN 0.317 nan 8.290 nan 0.000 0.527 181 N N -0.432 118.281 118.700 0.022 0.000 2.460 181 N HA 0.259 4.999 4.740 0.001 0.000 0.193 181 N C 1.218 176.741 175.510 0.022 0.000 1.080 181 N CA -0.009 53.057 53.050 0.026 0.000 0.869 181 N CB 0.450 38.957 38.487 0.033 0.000 1.201 181 N HN 0.212 nan 8.380 nan 0.000 0.457 182 A N 1.096 123.927 122.820 0.018 0.000 2.584 182 A HA -0.073 4.247 4.320 0.001 0.000 0.239 182 A C 1.238 178.832 177.584 0.017 0.000 1.043 182 A CA 0.058 52.105 52.037 0.016 0.000 0.756 182 A CB 0.058 19.066 19.000 0.012 0.000 0.963 182 A HN 0.317 nan 8.150 nan 0.000 0.511 183 L N 1.910 123.145 121.223 0.020 0.000 2.046 183 L HA -0.171 4.170 4.340 0.001 0.000 0.208 183 L C 2.707 179.588 176.870 0.018 0.000 1.077 183 L CA 2.653 57.508 54.840 0.025 0.000 0.747 183 L CB -0.545 41.536 42.059 0.037 0.000 0.896 183 L HN 0.908 nan 8.230 nan 0.000 0.432 184 E N -0.555 119.654 120.200 0.015 0.000 2.265 184 E HA -0.267 4.084 4.350 0.001 0.000 0.196 184 E C 1.334 177.938 176.600 0.005 0.000 0.996 184 E CA 1.198 57.604 56.400 0.009 0.000 0.832 184 E CB -0.299 29.405 29.700 0.008 0.000 0.756 184 E HN 0.321 nan 8.360 nan 0.000 0.491 185 K N 0.094 120.498 120.400 0.007 0.000 2.469 185 K HA 0.226 4.547 4.320 0.001 0.000 0.201 185 K C 0.637 177.239 176.600 0.004 0.000 1.028 185 K CA 0.579 56.868 56.287 0.004 0.000 1.170 185 K CB 0.301 32.803 32.500 0.005 0.000 0.874 185 K HN 0.326 nan 8.250 nan 0.000 0.507 186 G N -0.217 108.586 108.800 0.006 0.000 2.147 186 G HA2 -0.233 3.728 3.960 0.001 0.000 0.244 186 G HA3 -0.233 3.728 3.960 0.001 0.000 0.244 186 G C 0.428 175.333 174.900 0.008 0.000 1.005 186 G CA -0.059 45.044 45.100 0.005 0.000 0.713 186 G HN 0.527 nan 8.290 nan 0.000 0.515 187 G N -1.181 107.627 108.800 0.013 0.000 2.522 187 G HA2 0.572 4.533 3.960 0.001 0.000 0.304 187 G HA3 0.572 4.533 3.960 0.001 0.000 0.304 187 G C 0.877 175.790 174.900 0.022 0.000 1.210 187 G CA 0.009 45.118 45.100 0.015 0.000 0.960 187 G HN 0.259 nan 8.290 nan 0.000 0.497 188 K N -0.506 119.909 120.400 0.024 0.000 2.211 188 K HA 0.195 4.515 4.320 0.001 0.000 0.203 188 K C 1.158 177.781 176.600 0.039 0.000 1.050 188 K CA 0.987 57.294 56.287 0.033 0.000 0.945 188 K CB -0.105 32.417 32.500 0.037 0.000 0.732 188 K HN 0.920 nan 8.250 nan 0.000 0.451 189 G N 0.637 109.456 108.800 0.031 0.000 2.459 189 G HA2 -0.151 3.809 3.960 0.001 0.000 0.685 189 G HA3 -0.151 3.809 3.960 0.001 0.000 0.685 189 G C -0.428 174.477 174.900 0.008 0.000 1.303 189 G CA -0.503 44.610 45.100 0.021 0.000 0.907 189 G HN 0.171 nan 8.290 nan 0.000 0.632 190 S N -0.568 115.126 115.700 -0.009 0.000 2.580 190 S HA 0.374 4.845 4.470 0.001 0.000 0.261 190 S C 1.879 176.449 174.600 -0.050 0.000 1.366 190 S CA 0.312 58.499 58.200 -0.021 0.000 0.996 190 S CB 0.592 63.772 63.200 -0.032 0.000 0.902 190 S HN 0.951 nan 8.310 nan 0.000 0.566 191 I N 1.024 121.556 120.570 -0.063 0.000 2.118 191 I HA -0.224 3.947 4.170 0.001 0.000 0.241 191 I C 2.827 178.850 176.117 -0.156 0.000 1.070 191 I CA 1.886 63.122 61.300 -0.107 0.000 1.327 191 I CB -1.126 36.782 38.000 -0.154 0.000 1.034 191 I HN 0.756 nan 8.210 nan 0.000 0.405 192 T N 0.138 114.557 114.554 -0.224 0.000 2.665 192 T HA -0.228 4.123 4.350 0.001 0.000 0.268 192 T C 1.748 176.273 174.700 -0.291 0.000 1.035 192 T CA 1.686 63.573 62.100 -0.355 0.000 1.151 192 T CB -0.337 68.208 68.868 -0.538 0.000 0.862 192 T HN 0.435 nan 8.240 nan 0.000 0.438 193 E N 0.929 121.009 120.200 -0.199 0.000 2.077 193 E HA -0.149 4.202 4.350 0.001 0.000 0.193 193 E C 2.532 179.089 176.600 -0.072 0.000 0.989 193 E CA 0.958 57.282 56.400 -0.127 0.000 0.800 193 E CB -0.135 29.530 29.700 -0.059 0.000 0.746 193 E HN 0.579 nan 8.360 nan 0.000 0.452 194 Q N 0.391 120.162 119.800 -0.048 0.000 2.224 194 Q HA -0.118 4.223 4.340 0.001 0.000 0.203 194 Q C 2.353 178.348 176.000 -0.008 0.000 0.970 194 Q CA 0.631 56.433 55.803 -0.002 0.000 0.865 194 Q CB -0.066 28.685 28.738 0.022 0.000 0.922 194 Q HN 0.318 nan 8.270 nan 0.000 0.445 195 L N 0.463 121.656 121.223 -0.051 0.000 2.005 195 L HA -0.164 4.177 4.340 0.001 0.000 0.207 195 L C 2.042 178.908 176.870 -0.007 0.000 1.072 195 L CA 1.152 55.974 54.840 -0.029 0.000 0.744 195 L CB -0.122 41.905 42.059 -0.054 0.000 0.895 195 L HN 0.181 nan 8.230 nan 0.000 0.433 196 L N 0.116 121.296 121.223 -0.072 0.000 2.265 196 L HA -0.187 4.154 4.340 0.001 0.000 0.215 196 L C 2.164 179.074 176.870 0.067 0.000 1.117 196 L CA 0.614 55.405 54.840 -0.081 0.000 0.782 196 L CB -0.749 41.183 42.059 -0.212 0.000 0.914 196 L HN 0.397 nan 8.230 nan 0.000 0.441 197 N N 0.363 119.084 118.700 0.035 0.000 2.135 197 N HA -0.078 4.662 4.740 0.001 0.000 0.186 197 N C 1.958 177.523 175.510 0.091 0.000 1.027 197 N CA 1.400 54.489 53.050 0.066 0.000 0.849 197 N CB -0.248 38.277 38.487 0.063 0.000 1.002 197 N HN 0.240 nan 8.380 nan 0.000 0.425 198 A N 0.780 123.652 122.820 0.087 0.000 1.948 198 A HA -0.147 4.174 4.320 0.001 0.000 0.220 198 A C 1.068 178.715 177.584 0.106 0.000 1.177 198 A CA 1.242 53.334 52.037 0.092 0.000 0.636 198 A CB -0.537 18.512 19.000 0.083 0.000 0.815 198 A HN 0.459 nan 8.150 nan 0.000 0.449 199 R N -1.849 118.747 120.500 0.160 0.000 3.264 199 R HA -0.180 4.160 4.340 0.001 0.000 0.251 199 R C 0.228 176.589 176.300 0.102 0.000 0.971 199 R CA 0.127 56.322 56.100 0.158 0.000 0.658 199 R CB -2.033 28.297 30.300 0.050 0.000 1.095 199 R HN 0.903 nan 8.270 nan 0.000 0.443 200 A N 0.450 123.347 122.820 0.129 0.000 2.386 200 A HA 0.066 4.387 4.320 0.001 0.000 0.246 200 A C 1.064 178.698 177.584 0.082 0.000 1.089 200 A CA 0.234 52.335 52.037 0.106 0.000 0.790 200 A CB 0.245 19.316 19.000 0.118 0.000 1.042 200 A HN 0.532 nan 8.150 nan 0.000 0.497 201 D N -0.653 119.781 120.400 0.057 0.000 2.149 201 D HA 0.007 4.648 4.640 0.001 0.000 0.201 201 D C -0.009 176.303 176.300 0.021 0.000 0.972 201 D CA 1.498 55.511 54.000 0.021 0.000 0.835 201 D CB 0.078 40.883 40.800 0.008 0.000 0.966 201 D HN 0.183 nan 8.370 nan 0.000 0.476 202 V N 0.728 120.658 119.914 0.027 0.000 2.525 202 V HA 0.281 4.401 4.120 0.001 0.000 0.299 202 V C -0.493 175.621 176.094 0.034 0.000 1.034 202 V CA -0.455 61.854 62.300 0.015 0.000 0.863 202 V CB 2.250 34.054 31.823 -0.032 0.000 0.999 202 V HN -0.127 nan 8.190 nan 0.000 0.423 203 T N 6.714 121.291 114.554 0.039 0.000 2.965 203 T HA 0.699 5.050 4.350 0.001 0.000 0.306 203 T C -0.754 173.954 174.700 0.015 0.000 0.991 203 T CA -0.289 61.831 62.100 0.033 0.000 1.001 203 T CB 0.807 69.698 68.868 0.040 0.000 0.984 203 T HN 0.357 nan 8.240 nan 0.000 0.446 204 L N 2.467 123.720 121.223 0.050 0.000 2.408 204 L HA 0.948 5.288 4.340 0.001 0.000 0.268 204 L C 0.615 177.572 176.870 0.144 0.000 0.986 204 L CA -0.543 54.375 54.840 0.130 0.000 0.820 204 L CB 2.213 44.418 42.059 0.244 0.000 1.303 204 L HN 0.882 nan 8.230 nan 0.000 0.411 205 G N 0.882 109.800 108.800 0.197 0.000 2.404 205 G HA2 0.454 4.415 3.960 0.001 0.000 0.253 205 G HA3 0.454 4.415 3.960 0.001 0.000 0.253 205 G C -0.974 174.013 174.900 0.145 0.000 1.253 205 G CA -0.018 45.186 45.100 0.173 0.000 0.917 205 G HN 0.842 nan 8.290 nan 0.000 0.480 206 G N -2.221 106.634 108.800 0.090 0.000 2.857 206 G HA2 0.655 4.615 3.960 0.001 0.000 0.217 206 G HA3 0.655 4.615 3.960 0.001 0.000 0.217 206 G C 1.006 175.933 174.900 0.045 0.000 1.357 206 G CA 0.570 45.710 45.100 0.066 0.000 1.033 206 G HN 2.396 nan 8.290 nan 0.000 0.571 207 G N -1.970 106.872 108.800 0.069 0.000 2.142 207 G HA2 0.142 4.102 3.960 0.001 0.000 0.225 207 G HA3 0.142 4.102 3.960 0.001 0.000 0.225 207 G C 1.149 176.151 174.900 0.170 0.000 1.015 207 G CA 1.041 46.210 45.100 0.115 0.000 0.716 207 G HN 1.600 nan 8.290 nan 0.000 0.508 208 A N 0.045 122.907 122.820 0.069 0.000 1.972 208 A HA 0.042 4.362 4.320 0.001 0.000 0.219 208 A C 2.155 179.828 177.584 0.148 0.000 1.169 208 A CA 2.429 54.485 52.037 0.033 0.000 0.635 208 A CB -0.351 18.612 19.000 -0.062 0.000 0.810 208 A HN 0.726 nan 8.150 nan 0.000 0.446 209 K N -0.720 119.753 120.400 0.122 0.000 2.044 209 K HA -0.183 4.138 4.320 0.001 0.000 0.210 209 K C 1.843 178.517 176.600 0.124 0.000 1.049 209 K CA 2.023 58.375 56.287 0.108 0.000 0.927 209 K CB -0.379 32.174 32.500 0.088 0.000 0.713 209 K HN 0.430 nan 8.250 nan 0.000 0.443 210 T N 0.387 115.030 114.554 0.148 0.000 2.915 210 T HA -0.070 4.281 4.350 0.001 0.000 0.269 210 T C 1.175 175.870 174.700 -0.008 0.000 1.071 210 T CA 0.950 63.090 62.100 0.067 0.000 1.132 210 T CB -0.223 68.670 68.868 0.042 0.000 0.878 210 T HN 0.174 nan 8.240 nan 0.000 0.479 211 F N 1.353 121.284 119.950 -0.033 0.000 2.641 211 F HA 0.171 4.699 4.527 0.001 0.000 0.298 211 F C 2.237 178.013 175.800 -0.040 0.000 1.146 211 F CA 0.088 58.053 58.000 -0.058 0.000 1.464 211 F CB -0.317 38.628 39.000 -0.092 0.000 1.101 211 F HN 0.142 nan 8.300 nan 0.000 0.585 212 A N -0.856 122.035 122.820 0.119 0.000 2.208 212 A HA 0.027 4.348 4.320 0.001 0.000 0.209 212 A C 0.977 178.583 177.584 0.037 0.000 1.161 212 A CA 0.039 52.117 52.037 0.069 0.000 0.782 212 A CB -0.423 18.611 19.000 0.056 0.000 0.816 212 A HN 0.256 nan 8.150 nan 0.000 0.477 213 E N 0.853 121.063 120.200 0.016 0.000 2.374 213 E HA 0.327 4.678 4.350 0.001 0.000 0.260 213 E C -0.187 176.416 176.600 0.005 0.000 1.101 213 E CA 0.120 56.522 56.400 0.004 0.000 0.907 213 E CB 0.640 30.332 29.700 -0.015 0.000 1.014 213 E HN 0.394 nan 8.360 nan 0.000 0.427 214 T N -1.554 113.008 114.554 0.014 0.000 2.867 214 T HA 0.597 4.948 4.350 0.001 0.000 0.282 214 T C 0.039 174.754 174.700 0.026 0.000 1.000 214 T CA -1.078 61.038 62.100 0.027 0.000 1.042 214 T CB 1.597 70.484 68.868 0.033 0.000 0.973 214 T HN 0.497 nan 8.240 nan 0.000 0.465 215 A N 2.346 125.193 122.820 0.045 0.000 2.406 215 A HA 0.503 4.824 4.320 0.001 0.000 0.243 215 A C 1.548 179.160 177.584 0.047 0.000 1.082 215 A CA -0.033 52.035 52.037 0.051 0.000 0.786 215 A CB -0.097 18.963 19.000 0.100 0.000 1.029 215 A HN 1.110 nan 8.150 nan 0.000 0.495 216 T N -1.386 113.190 114.554 0.037 0.000 3.039 216 T HA 0.514 4.864 4.350 0.001 0.000 0.250 216 T C 0.742 175.457 174.700 0.024 0.000 1.052 216 T CA 0.811 62.926 62.100 0.026 0.000 1.125 216 T CB -0.128 68.751 68.868 0.017 0.000 0.908 216 T HN 1.370 nan 8.240 nan 0.000 0.473 217 A N 0.013 122.852 122.820 0.032 0.000 2.486 217 A HA 0.875 5.195 4.320 0.001 0.000 0.277 217 A C 0.615 178.217 177.584 0.030 0.000 1.282 217 A CA -0.292 51.757 52.037 0.020 0.000 0.784 217 A CB 0.653 19.662 19.000 0.014 0.000 1.350 217 A HN 1.430 nan 8.150 nan 0.000 0.454 218 G N -0.875 107.921 108.800 -0.006 0.000 2.782 218 G HA2 -0.154 3.807 3.960 0.001 0.000 0.228 218 G HA3 -0.154 3.807 3.960 0.001 0.000 0.228 218 G C 0.516 175.314 174.900 -0.169 0.000 1.372 218 G CA 0.678 45.753 45.100 -0.042 0.000 0.862 218 G HN 1.230 nan 8.290 nan 0.000 0.547 219 E N -0.901 119.034 120.200 -0.442 0.000 2.160 219 E HA -0.083 4.268 4.350 0.001 0.000 0.195 219 E C 1.196 177.316 176.600 -0.801 0.000 0.991 219 E CA 1.695 57.591 56.400 -0.840 0.000 0.810 219 E CB -0.076 28.700 29.700 -1.540 0.000 0.742 219 E HN 0.557 nan 8.360 nan 0.000 0.466 220 W N 1.897 123.204 121.300 0.012 0.000 3.067 220 W HA 0.136 4.796 4.660 0.001 0.000 0.417 220 W C -0.052 176.471 176.519 0.007 0.000 1.029 220 W CA -0.618 56.735 57.345 0.013 0.000 1.992 220 W CB -0.350 29.122 29.460 0.020 0.000 1.122 220 W HN 0.088 nan 8.180 nan 0.000 0.681 221 Q N 0.456 120.321 119.800 0.109 0.000 2.315 221 Q HA 0.358 4.699 4.340 0.001 0.000 0.289 221 Q C 1.105 177.145 176.000 0.066 0.000 1.044 221 Q CA 1.836 57.685 55.803 0.077 0.000 0.920 221 Q CB 0.916 29.671 28.738 0.028 0.000 1.214 221 Q HN 0.272 nan 8.270 nan 0.000 0.392 222 G N 1.962 110.800 108.800 0.064 0.000 2.308 222 G HA2 -0.261 3.700 3.960 0.001 0.000 0.221 222 G HA3 -0.261 3.700 3.960 0.001 0.000 0.221 222 G C -0.154 174.786 174.900 0.068 0.000 1.032 222 G CA 0.021 45.153 45.100 0.053 0.000 0.623 222 G HN 0.633 nan 8.290 nan 0.000 0.506 223 K N 2.532 122.994 120.400 0.103 0.000 2.205 223 K HA 0.492 4.813 4.320 0.001 0.000 0.279 223 K C 0.938 177.589 176.600 0.086 0.000 1.027 223 K CA 0.269 56.620 56.287 0.107 0.000 0.932 223 K CB 1.056 33.655 32.500 0.166 0.000 1.032 223 K HN 0.453 nan 8.250 nan 0.000 0.466 224 T N -0.070 114.520 114.554 0.061 0.000 2.906 224 T HA 0.020 4.371 4.350 0.001 0.000 0.320 224 T C 1.606 176.330 174.700 0.041 0.000 1.088 224 T CA -0.323 61.805 62.100 0.046 0.000 1.120 224 T CB 0.359 69.255 68.868 0.047 0.000 1.000 224 T HN 0.476 nan 8.240 nan 0.000 0.550 225 L N 0.325 121.558 121.223 0.017 0.000 2.187 225 L HA -0.073 4.267 4.340 0.001 0.000 0.213 225 L C 3.136 180.069 176.870 0.104 0.000 1.100 225 L CA 1.306 56.136 54.840 -0.017 0.000 0.765 225 L CB -0.636 41.303 42.059 -0.201 0.000 0.904 225 L HN 0.751 nan 8.230 nan 0.000 0.437 226 R N 0.635 121.226 120.500 0.151 0.000 2.062 226 R HA -0.154 4.186 4.340 0.001 0.000 0.231 226 R C 2.185 178.498 176.300 0.022 0.000 1.136 226 R CA 1.579 57.742 56.100 0.104 0.000 0.948 226 R CB -0.085 30.246 30.300 0.051 0.000 0.845 226 R HN 0.403 nan 8.270 nan 0.000 0.430 227 E N 0.276 120.492 120.200 0.026 0.000 2.130 227 E HA -0.306 4.045 4.350 0.001 0.000 0.196 227 E C 2.044 178.643 176.600 -0.003 0.000 0.998 227 E CA 1.402 57.816 56.400 0.023 0.000 0.806 227 E CB -0.141 29.588 29.700 0.049 0.000 0.738 227 E HN 0.484 nan 8.360 nan 0.000 0.459 228 Q N 0.865 120.637 119.800 -0.048 0.000 2.050 228 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 228 Q C 2.234 178.094 176.000 -0.234 0.000 0.980 228 Q CA 1.479 57.140 55.803 -0.235 0.000 0.840 228 Q CB -0.159 28.391 28.738 -0.313 0.000 0.898 228 Q HN 0.253 nan 8.270 nan 0.000 0.424 229 A N 0.710 123.451 122.820 -0.132 0.000 1.873 229 A HA -0.300 4.021 4.320 0.001 0.000 0.218 229 A C 1.995 179.629 177.584 0.083 0.000 1.193 229 A CA 1.913 53.899 52.037 -0.085 0.000 0.629 229 A CB -0.799 18.082 19.000 -0.197 0.000 0.826 229 A HN 0.581 nan 8.150 nan 0.000 0.447 230 Q N -0.941 118.868 119.800 0.016 0.000 2.030 230 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 230 Q C 2.393 178.414 176.000 0.036 0.000 0.986 230 Q CA 1.630 57.451 55.803 0.031 0.000 0.843 230 Q CB -0.419 28.326 28.738 0.011 0.000 0.904 230 Q HN 0.690 nan 8.270 nan 0.000 0.420 231 A N 0.830 123.662 122.820 0.019 0.000 2.076 231 A HA -0.179 4.142 4.320 0.001 0.000 0.220 231 A C 1.528 179.139 177.584 0.044 0.000 1.160 231 A CA 1.265 53.333 52.037 0.051 0.000 0.653 231 A CB -0.254 18.804 19.000 0.097 0.000 0.801 231 A HN 0.230 nan 8.150 nan 0.000 0.455 232 R N -1.659 118.837 120.500 -0.006 0.000 2.466 232 R HA 0.322 4.662 4.340 0.001 0.000 0.279 232 R C 0.999 177.270 176.300 -0.049 0.000 0.976 232 R CA 0.448 56.541 56.100 -0.011 0.000 1.081 232 R CB 0.152 30.395 30.300 -0.095 0.000 1.215 232 R HN 0.592 nan 8.270 nan 0.000 0.546 233 G N 0.360 109.145 108.800 -0.024 0.000 2.141 233 G HA2 -0.304 3.657 3.960 0.001 0.000 0.231 233 G HA3 -0.304 3.657 3.960 0.001 0.000 0.231 233 G C -0.345 174.470 174.900 -0.141 0.000 0.984 233 G CA -0.419 44.627 45.100 -0.089 0.000 0.660 233 G HN 0.284 nan 8.290 nan 0.000 0.525 234 Y N 1.374 121.637 120.300 -0.061 0.000 2.335 234 Y HA 0.461 5.012 4.550 0.001 0.000 0.331 234 Y C 1.248 177.104 175.900 -0.073 0.000 1.094 234 Y CA -0.017 58.041 58.100 -0.069 0.000 1.253 234 Y CB 0.764 39.173 38.460 -0.085 0.000 1.203 234 Y HN 0.270 nan 8.280 nan 0.000 0.508 235 Q N 3.642 123.486 119.800 0.072 0.000 2.286 235 Q HA 0.328 4.668 4.340 0.001 0.000 0.257 235 Q C -1.136 174.859 176.000 -0.009 0.000 0.941 235 Q CA -0.492 55.320 55.803 0.015 0.000 0.912 235 Q CB 1.067 29.802 28.738 -0.006 0.000 1.192 235 Q HN 0.393 nan 8.270 nan 0.000 0.410 236 L N 3.936 125.127 121.223 -0.054 0.000 2.305 236 L HA 0.504 4.845 4.340 0.001 0.000 0.284 236 L C -0.344 176.442 176.870 -0.141 0.000 1.013 236 L CA -0.583 54.178 54.840 -0.132 0.000 0.819 236 L CB 1.342 43.310 42.059 -0.152 0.000 1.227 236 L HN 0.482 nan 8.230 nan 0.000 0.417 237 V N 0.917 120.708 119.914 -0.205 0.000 2.864 237 V HA 0.751 4.871 4.120 0.001 0.000 0.314 237 V C 0.377 176.270 176.094 -0.336 0.000 1.073 237 V CA -0.470 61.724 62.300 -0.177 0.000 0.956 237 V CB 1.849 33.629 31.823 -0.071 0.000 1.023 237 V HN 0.768 nan 8.190 nan 0.000 0.435 238 S N 0.399 115.995 115.700 -0.173 0.000 2.733 238 S HA 0.367 4.837 4.470 0.001 0.000 0.247 238 S C -0.070 174.657 174.600 0.211 0.000 1.043 238 S CA 0.218 58.324 58.200 -0.156 0.000 1.066 238 S CB -0.269 62.874 63.200 -0.095 0.000 1.045 238 S HN 1.134 nan 8.310 nan 0.000 0.586 239 D N -0.194 120.407 120.400 0.336 0.000 2.692 239 D HA 0.696 5.337 4.640 0.001 0.000 0.303 239 D C 0.926 177.361 176.300 0.225 0.000 1.278 239 D CA -0.307 53.887 54.000 0.324 0.000 0.852 239 D CB 0.628 41.509 40.800 0.136 0.000 1.375 239 D HN -0.067 nan 8.370 nan 0.000 0.453 240 A N 0.521 123.367 122.820 0.044 0.000 1.849 240 A HA 0.073 4.394 4.320 0.001 0.000 0.217 240 A C 2.256 179.853 177.584 0.022 0.000 1.202 240 A CA 3.504 55.529 52.037 -0.021 0.000 0.629 240 A CB -1.627 17.341 19.000 -0.053 0.000 0.834 240 A HN 0.982 nan 8.150 nan 0.000 0.447 241 A N -0.521 122.313 122.820 0.023 0.000 1.896 241 A HA -0.237 4.084 4.320 0.001 0.000 0.220 241 A C 2.468 180.071 177.584 0.031 0.000 1.206 241 A CA 2.870 54.919 52.037 0.021 0.000 0.647 241 A CB -1.272 17.739 19.000 0.018 0.000 0.828 241 A HN 0.583 nan 8.150 nan 0.000 0.455 242 S N -0.653 115.077 115.700 0.051 0.000 2.368 242 S HA -0.136 4.335 4.470 0.001 0.000 0.225 242 S C 1.858 176.493 174.600 0.058 0.000 1.030 242 S CA 1.392 59.620 58.200 0.047 0.000 0.999 242 S CB -0.507 62.722 63.200 0.047 0.000 0.844 242 S HN 0.518 nan 8.310 nan 0.000 0.459 243 L N 2.807 124.093 121.223 0.106 0.000 2.017 243 L HA -0.035 4.305 4.340 0.001 0.000 0.208 243 L C 1.660 178.555 176.870 0.043 0.000 1.073 243 L CA 1.749 56.656 54.840 0.111 0.000 0.745 243 L CB -1.033 41.128 42.059 0.171 0.000 0.894 243 L HN 0.092 nan 8.230 nan 0.000 0.432 244 N N -0.703 118.010 118.700 0.022 0.000 2.348 244 N HA -0.132 4.608 4.740 0.001 0.000 0.185 244 N C 1.789 177.301 175.510 0.002 0.000 1.019 244 N CA 1.295 54.346 53.050 0.002 0.000 0.880 244 N CB -0.152 38.334 38.487 -0.003 0.000 0.965 244 N HN 0.405 nan 8.380 nan 0.000 0.437 245 S N -0.707 114.998 115.700 0.008 0.000 2.470 245 S HA 0.054 4.524 4.470 0.001 0.000 0.225 245 S C 0.765 175.365 174.600 0.000 0.000 1.006 245 S CA -0.210 57.992 58.200 0.004 0.000 0.934 245 S CB 0.383 63.586 63.200 0.005 0.000 0.778 245 S HN 0.136 nan 8.310 nan 0.000 0.517 246 V N 3.783 123.698 119.914 0.002 0.000 2.585 246 V HA 0.138 4.259 4.120 0.001 0.000 0.296 246 V C 1.162 177.249 176.094 -0.011 0.000 1.035 246 V CA 1.123 63.420 62.300 -0.005 0.000 1.084 246 V CB 1.308 33.129 31.823 -0.004 0.000 0.953 246 V HN 0.559 nan 8.190 nan 0.000 0.483 247 T N 2.092 116.638 114.554 -0.013 0.000 3.040 247 T HA 0.429 4.780 4.350 0.001 0.000 0.266 247 T C 0.256 174.945 174.700 -0.019 0.000 1.005 247 T CA -0.092 61.999 62.100 -0.015 0.000 0.906 247 T CB 0.102 68.964 68.868 -0.010 0.000 1.082 247 T HN 0.675 nan 8.240 nan 0.000 0.531 248 E N -0.017 120.170 120.200 -0.022 0.000 2.372 248 E HA 0.651 5.002 4.350 0.001 0.000 0.279 248 E C -2.008 174.574 176.600 -0.030 0.000 0.946 248 E CA -0.988 55.396 56.400 -0.025 0.000 0.769 248 E CB 2.367 32.054 29.700 -0.021 0.000 1.230 248 E HN 0.295 nan 8.360 nan 0.000 0.442 249 A N 3.128 125.926 122.820 -0.035 0.000 2.550 249 A HA 0.534 4.854 4.320 0.001 0.000 0.282 249 A C -1.374 176.188 177.584 -0.038 0.000 1.071 249 A CA -0.799 51.215 52.037 -0.038 0.000 0.838 249 A CB 0.275 19.252 19.000 -0.039 0.000 1.361 249 A HN 0.618 nan 8.150 nan 0.000 0.408 250 N N 0.650 119.324 118.700 -0.043 0.000 3.278 250 N HA 0.363 5.103 4.740 0.001 0.000 0.307 250 N C 0.457 175.932 175.510 -0.057 0.000 1.551 250 N CA -0.723 52.305 53.050 -0.036 0.000 0.794 250 N CB 0.326 38.797 38.487 -0.026 0.000 1.770 250 N HN 0.110 nan 8.380 nan 0.000 0.612 251 Q N -0.527 119.245 119.800 -0.047 0.000 2.170 251 Q HA -0.080 4.261 4.340 0.001 0.000 0.203 251 Q C 1.045 176.987 176.000 -0.098 0.000 0.976 251 Q CA 1.759 57.521 55.803 -0.068 0.000 0.858 251 Q CB -0.315 28.401 28.738 -0.037 0.000 0.907 251 Q HN 0.612 nan 8.270 nan 0.000 0.433 252 Q N 0.245 120.000 119.800 -0.074 0.000 2.187 252 Q HA 0.040 4.381 4.340 0.001 0.000 0.199 252 Q C 0.338 176.278 176.000 -0.100 0.000 0.957 252 Q CA 0.986 56.745 55.803 -0.074 0.000 0.857 252 Q CB 0.366 29.077 28.738 -0.044 0.000 0.929 252 Q HN 0.080 nan 8.270 nan 0.000 0.453 253 K N 0.950 121.291 120.400 -0.098 0.000 2.954 253 K HA 0.261 4.581 4.320 0.001 0.000 0.171 253 K C -2.656 173.878 176.600 -0.109 0.000 1.079 253 K CA -1.538 54.690 56.287 -0.100 0.000 0.908 253 K CB 1.556 34.022 32.500 -0.058 0.000 1.142 253 K HN 0.061 nan 8.250 nan 0.000 0.613 254 P HA 0.003 nan 4.420 nan 0.000 0.271 254 P C -0.682 176.608 177.300 -0.018 0.000 1.216 254 P CA -0.579 62.440 63.100 -0.134 0.000 0.776 254 P CB 0.980 32.508 31.700 -0.286 0.000 0.881 255 L N 4.748 125.988 121.223 0.029 0.000 2.276 255 L HA 0.460 4.800 4.340 0.001 0.000 0.286 255 L C -0.779 176.130 176.870 0.064 0.000 1.061 255 L CA -0.549 54.315 54.840 0.040 0.000 0.807 255 L CB 0.574 42.637 42.059 0.007 0.000 1.177 255 L HN 0.225 nan 8.230 nan 0.000 0.429 256 L N 5.445 126.678 121.223 0.017 0.000 2.372 256 L HA 0.839 5.179 4.340 0.001 0.000 0.273 256 L C -0.353 176.368 176.870 -0.247 0.000 0.989 256 L CA 0.012 54.795 54.840 -0.095 0.000 0.841 256 L CB 1.420 43.387 42.059 -0.154 0.000 1.225 256 L HN 0.640 nan 8.230 nan 0.000 0.414 257 G N 5.394 114.012 108.800 -0.303 0.000 2.368 257 G HA2 0.618 4.579 3.960 0.001 0.000 0.320 257 G HA3 0.618 4.579 3.960 0.001 0.000 0.320 257 G C -1.271 173.142 174.900 -0.811 0.000 1.158 257 G CA -0.506 44.199 45.100 -0.660 0.000 0.912 257 G HN 0.560 nan 8.290 nan 0.000 0.456 258 L N 2.660 123.344 121.223 -0.898 0.000 2.366 258 L HA 0.336 4.677 4.340 0.001 0.000 0.266 258 L C -0.194 176.340 176.870 -0.560 0.000 1.010 258 L CA -0.581 53.901 54.840 -0.597 0.000 0.879 258 L CB 1.061 42.822 42.059 -0.497 0.000 1.228 258 L HN 0.562 nan 8.230 nan 0.000 0.439 259 F N 1.580 121.487 119.950 -0.071 0.000 2.732 259 F HA 0.508 5.036 4.527 0.001 0.000 0.303 259 F C 1.089 176.870 175.800 -0.031 0.000 1.110 259 F CA -0.280 57.691 58.000 -0.048 0.000 1.355 259 F CB 0.294 39.269 39.000 -0.041 0.000 1.081 259 F HN 0.434 nan 8.300 nan 0.000 0.565 260 A N -0.709 122.164 122.820 0.089 0.000 2.594 260 A HA 0.378 4.699 4.320 0.001 0.000 0.296 260 A C 0.039 177.647 177.584 0.040 0.000 1.056 260 A CA -0.704 51.374 52.037 0.068 0.000 0.693 260 A CB 0.397 19.448 19.000 0.085 0.000 1.278 260 A HN -0.066 nan 8.150 nan 0.000 0.408 261 D N 0.971 121.394 120.400 0.039 0.000 2.087 261 D HA -0.014 4.626 4.640 0.001 0.000 0.192 261 D C 1.564 177.904 176.300 0.066 0.000 0.993 261 D CA 2.739 56.766 54.000 0.044 0.000 0.828 261 D CB 0.000 40.824 40.800 0.039 0.000 0.968 261 D HN 0.738 nan 8.370 nan 0.000 0.448 262 G N -0.326 108.513 108.800 0.065 0.000 3.365 262 G HA2 0.122 4.083 3.960 0.001 0.000 0.185 262 G HA3 0.122 4.083 3.960 0.001 0.000 0.185 262 G C 0.192 175.140 174.900 0.080 0.000 1.565 262 G CA -0.339 44.810 45.100 0.081 0.000 0.984 262 G HN 0.050 nan 8.290 nan 0.000 0.604 263 N N 0.710 119.454 118.700 0.073 0.000 2.530 263 N HA 0.245 4.986 4.740 0.001 0.000 0.277 263 N C 0.354 175.898 175.510 0.056 0.000 1.168 263 N CA -0.052 53.038 53.050 0.066 0.000 0.979 263 N CB 1.168 39.690 38.487 0.059 0.000 1.141 263 N HN 0.269 nan 8.380 nan 0.000 0.459 264 M N 1.631 121.264 119.600 0.056 0.000 2.245 264 M HA 0.101 4.582 4.480 0.001 0.000 0.312 264 M C -1.884 174.432 176.300 0.027 0.000 1.070 264 M CA -0.739 54.589 55.300 0.047 0.000 1.162 264 M CB -0.276 32.347 32.600 0.040 0.000 1.448 264 M HN 0.226 nan 8.290 nan 0.000 0.446 265 P HA 0.191 nan 4.420 nan 0.000 0.277 265 P C -0.967 176.335 177.300 0.003 0.000 1.240 265 P CA -0.692 62.417 63.100 0.016 0.000 0.798 265 P CB 0.387 32.099 31.700 0.020 0.000 0.979 266 V N 0.558 120.475 119.914 0.005 0.000 3.003 266 V HA 0.268 4.388 4.120 0.001 0.000 0.305 266 V C 1.326 177.429 176.094 0.014 0.000 1.078 266 V CA -0.123 62.170 62.300 -0.011 0.000 1.083 266 V CB 0.497 32.313 31.823 -0.012 0.000 1.039 266 V HN 0.424 nan 8.190 nan 0.000 0.481 267 R N 1.089 121.584 120.500 -0.009 0.000 2.100 267 R HA 0.146 4.486 4.340 0.001 0.000 0.220 267 R C -0.057 176.428 176.300 0.309 0.000 1.091 267 R CA 0.961 57.110 56.100 0.082 0.000 0.986 267 R CB 0.085 30.384 30.300 -0.002 0.000 0.888 267 R HN 0.720 nan 8.270 nan 0.000 0.444 268 W N 0.058 121.342 121.300 -0.026 0.000 2.655 268 W HA 0.504 5.164 4.660 0.001 0.000 0.358 268 W C -0.495 176.008 176.519 -0.025 0.000 1.100 268 W CA -1.251 56.080 57.345 -0.024 0.000 1.195 268 W CB 0.313 29.748 29.460 -0.041 0.000 1.403 268 W HN -0.182 nan 8.180 nan 0.000 0.589 269 L N 0.931 122.295 121.223 0.235 0.000 2.341 269 L HA 0.953 5.294 4.340 0.001 0.000 0.267 269 L C -0.050 176.878 176.870 0.097 0.000 1.009 269 L CA -0.307 54.605 54.840 0.120 0.000 0.819 269 L CB 2.103 44.203 42.059 0.068 0.000 1.323 269 L HN 0.512 nan 8.230 nan 0.000 0.425 270 G N 2.407 111.247 108.800 0.067 0.000 2.473 270 G HA2 0.440 4.401 3.960 0.001 0.000 0.298 270 G HA3 0.440 4.401 3.960 0.001 0.000 0.298 270 G C -3.250 171.671 174.900 0.035 0.000 1.575 270 G CA -0.672 44.460 45.100 0.053 0.000 0.846 270 G HN 0.471 nan 8.290 nan 0.000 0.585 271 P HA 0.230 nan 4.420 nan 0.000 0.274 271 P C -0.512 176.793 177.300 0.008 0.000 1.260 271 P CA -0.266 62.846 63.100 0.020 0.000 0.793 271 P CB 1.098 32.813 31.700 0.025 0.000 1.048 272 K N 0.326 120.723 120.400 -0.005 0.000 2.174 272 K HA 0.452 4.773 4.320 0.001 0.000 0.275 272 K C 0.018 176.606 176.600 -0.020 0.000 1.015 272 K CA -0.647 55.619 56.287 -0.036 0.000 0.933 272 K CB 0.589 33.064 32.500 -0.041 0.000 1.025 272 K HN 0.530 nan 8.250 nan 0.000 0.463 273 A N 2.596 125.388 122.820 -0.047 0.000 2.555 273 A HA 0.161 4.482 4.320 0.001 0.000 0.233 273 A C -0.038 177.571 177.584 0.042 0.000 1.060 273 A CA 0.477 52.526 52.037 0.021 0.000 0.759 273 A CB -0.135 18.889 19.000 0.040 0.000 0.995 273 A HN 0.864 nan 8.150 nan 0.000 0.506 274 T N -1.266 113.338 114.554 0.085 0.000 2.865 274 T HA 0.476 4.827 4.350 0.001 0.000 0.294 274 T C -0.645 174.143 174.700 0.147 0.000 1.119 274 T CA -0.575 61.586 62.100 0.103 0.000 1.007 274 T CB 0.718 69.638 68.868 0.086 0.000 1.225 274 T HN 0.639 nan 8.240 nan 0.000 0.515 275 Y N 2.167 122.463 120.300 -0.006 0.000 2.650 275 Y HA 0.130 4.680 4.550 0.001 0.000 0.331 275 Y C 1.377 177.266 175.900 -0.018 0.000 1.165 275 Y CA 0.532 58.581 58.100 -0.083 0.000 1.473 275 Y CB -1.051 37.299 38.460 -0.183 0.000 1.224 275 Y HN 1.005 nan 8.280 nan 0.000 0.533 276 H N 1.693 120.577 119.070 -0.311 0.000 2.958 276 H HA -0.231 4.325 4.556 0.001 0.000 0.274 276 H C 1.502 176.780 175.328 -0.085 0.000 1.184 276 H CA 0.048 55.941 56.048 -0.259 0.000 1.143 276 H CB -1.148 28.401 29.762 -0.355 0.000 1.297 276 H HN 0.919 nan 8.280 nan 0.000 0.356 277 G N 1.348 110.201 108.800 0.089 0.000 2.422 277 G HA2 -0.319 3.641 3.960 0.001 0.000 0.218 277 G HA3 -0.319 3.641 3.960 0.001 0.000 0.218 277 G C 1.664 176.602 174.900 0.062 0.000 1.146 277 G CA 0.906 46.053 45.100 0.078 0.000 0.769 277 G HN 0.674 nan 8.290 nan 0.000 0.547 278 N N 1.580 120.315 118.700 0.059 0.000 2.381 278 N HA -0.092 4.649 4.740 0.001 0.000 0.182 278 N C 2.017 177.537 175.510 0.016 0.000 1.025 278 N CA 1.563 54.638 53.050 0.042 0.000 0.888 278 N CB -0.379 38.134 38.487 0.043 0.000 0.965 278 N HN 0.598 nan 8.380 nan 0.000 0.438 279 I N -3.935 116.635 120.570 -0.000 0.000 4.070 279 I HA 0.287 4.457 4.170 0.001 0.000 0.328 279 I C 0.139 176.247 176.117 -0.016 0.000 1.298 279 I CA 0.153 61.434 61.300 -0.031 0.000 1.173 279 I CB 0.200 38.141 38.000 -0.098 0.000 1.051 279 I HN -0.265 nan 8.210 nan 0.000 0.409 280 D N 1.677 122.086 120.400 0.015 0.000 2.433 280 D HA 0.264 4.904 4.640 0.001 0.000 0.211 280 D C 0.121 176.440 176.300 0.031 0.000 1.114 280 D CA 0.393 54.408 54.000 0.025 0.000 0.837 280 D CB 0.883 41.714 40.800 0.051 0.000 0.984 280 D HN 0.357 nan 8.370 nan 0.000 0.505 281 K N 1.392 121.811 120.400 0.033 0.000 2.426 281 K HA 0.387 4.708 4.320 0.001 0.000 0.251 281 K C -2.562 174.056 176.600 0.031 0.000 0.941 281 K CA -1.609 54.698 56.287 0.034 0.000 0.808 281 K CB 2.793 35.319 32.500 0.043 0.000 1.265 281 K HN -0.153 nan 8.250 nan 0.000 0.432 282 P HA 0.020 nan 4.420 nan 0.000 0.270 282 P C -0.637 176.684 177.300 0.035 0.000 1.223 282 P CA -0.308 62.807 63.100 0.026 0.000 0.785 282 P CB 0.573 32.286 31.700 0.021 0.000 0.923 283 A N 2.054 124.895 122.820 0.034 0.000 2.520 283 A HA 0.257 4.578 4.320 0.001 0.000 0.235 283 A C 0.284 177.900 177.584 0.053 0.000 1.065 283 A CA -0.148 51.917 52.037 0.047 0.000 0.764 283 A CB -0.209 18.814 19.000 0.037 0.000 1.002 283 A HN 0.392 nan 8.150 nan 0.000 0.502 284 V N 1.320 121.282 119.914 0.079 0.000 2.732 284 V HA 0.627 4.748 4.120 0.001 0.000 0.310 284 V C 0.237 176.403 176.094 0.120 0.000 1.053 284 V CA -0.259 62.092 62.300 0.086 0.000 0.957 284 V CB 2.130 34.009 31.823 0.093 0.000 1.018 284 V HN 0.948 nan 8.190 nan 0.000 0.452 285 T N 1.860 116.471 114.554 0.095 0.000 2.985 285 T HA 0.276 4.627 4.350 0.001 0.000 0.315 285 T C -0.257 174.479 174.700 0.061 0.000 1.001 285 T CA -0.380 61.785 62.100 0.109 0.000 1.016 285 T CB 0.636 69.518 68.868 0.024 0.000 0.993 285 T HN 0.751 nan 8.240 nan 0.000 0.454 286 c N 3.378 122.029 118.600 0.086 0.000 2.741 286 c HA 0.567 5.138 4.570 0.001 0.000 0.403 286 c C 1.484 175.441 174.090 -0.222 0.000 1.282 286 c CA -0.441 55.848 56.329 -0.066 0.000 2.053 286 c CB -0.635 41.809 42.510 -0.110 0.000 2.731 286 c HN 1.013 nan 8.230 nan 0.000 0.680 287 T N -1.210 113.226 114.554 -0.197 0.000 2.864 287 T HA 0.576 4.926 4.350 0.001 0.000 0.299 287 T C -3.200 171.396 174.700 -0.174 0.000 1.166 287 T CA -1.630 60.339 62.100 -0.217 0.000 1.007 287 T CB 1.448 70.257 68.868 -0.097 0.000 1.219 287 T HN 0.339 nan 8.240 nan 0.000 0.506 288 P HA 0.207 nan 4.420 nan 0.000 0.269 288 P C -0.657 176.673 177.300 0.050 0.000 1.217 288 P CA -0.261 62.837 63.100 -0.004 0.000 0.783 288 P CB 0.262 31.957 31.700 -0.008 0.000 0.898 289 N N 2.646 121.407 118.700 0.101 0.000 2.406 289 N HA 0.138 4.878 4.740 0.001 0.000 0.251 289 N C -1.718 173.820 175.510 0.047 0.000 1.069 289 N CA -2.078 51.018 53.050 0.076 0.000 0.947 289 N CB 0.016 38.555 38.487 0.088 0.000 1.111 289 N HN 0.148 nan 8.380 nan 0.000 0.497 290 P HA -0.174 nan 4.420 nan 0.000 0.216 290 P C 0.775 178.088 177.300 0.022 0.000 1.153 290 P CA 1.282 64.396 63.100 0.022 0.000 0.858 290 P CB 0.286 31.996 31.700 0.017 0.000 0.789 291 Q N -0.827 118.988 119.800 0.025 0.000 2.437 291 Q HA -0.098 4.243 4.340 0.001 0.000 0.210 291 Q C 1.082 177.096 176.000 0.023 0.000 0.972 291 Q CA 0.607 56.423 55.803 0.022 0.000 0.903 291 Q CB -0.777 27.974 28.738 0.022 0.000 0.967 291 Q HN 0.217 nan 8.270 nan 0.000 0.486 292 R N 2.832 123.348 120.500 0.027 0.000 2.459 292 R HA 0.031 4.372 4.340 0.001 0.000 0.301 292 R C -0.402 175.908 176.300 0.016 0.000 1.286 292 R CA -0.002 56.111 56.100 0.023 0.000 1.046 292 R CB -0.379 29.939 30.300 0.030 0.000 1.071 292 R HN 0.081 nan 8.270 nan 0.000 0.512 293 N N 2.475 121.184 118.700 0.014 0.000 2.353 293 N HA -0.117 4.623 4.740 0.001 0.000 0.248 293 N C 0.102 175.614 175.510 0.003 0.000 1.240 293 N CA 0.374 53.430 53.050 0.011 0.000 0.862 293 N CB 0.636 39.132 38.487 0.015 0.000 1.086 293 N HN 0.605 nan 8.380 nan 0.000 0.453 294 D N 0.519 120.920 120.400 0.002 0.000 2.309 294 D HA -0.096 4.544 4.640 0.001 0.000 0.212 294 D C 1.382 177.674 176.300 -0.014 0.000 0.968 294 D CA 1.038 55.035 54.000 -0.005 0.000 0.882 294 D CB 0.269 41.068 40.800 -0.002 0.000 0.918 294 D HN 0.541 nan 8.370 nan 0.000 0.503 295 S N -0.638 115.058 115.700 -0.007 0.000 2.478 295 S HA 0.014 4.485 4.470 0.001 0.000 0.222 295 S C 1.084 175.671 174.600 -0.022 0.000 1.008 295 S CA -0.241 57.956 58.200 -0.005 0.000 0.928 295 S CB 0.071 63.281 63.200 0.017 0.000 0.781 295 S HN -0.098 nan 8.310 nan 0.000 0.518 296 V N 5.287 125.184 119.914 -0.029 0.000 2.479 296 V HA 0.243 4.363 4.120 0.001 0.000 0.281 296 V C -1.926 174.062 176.094 -0.178 0.000 1.031 296 V CA -1.759 60.498 62.300 -0.071 0.000 1.038 296 V CB -0.159 31.643 31.823 -0.035 0.000 0.981 296 V HN 0.297 nan 8.190 nan 0.000 0.478 297 P HA 0.196 nan 4.420 nan 0.000 0.272 297 P C -0.034 177.093 177.300 -0.289 0.000 1.240 297 P CA -0.116 62.757 63.100 -0.378 0.000 0.791 297 P CB 0.489 31.804 31.700 -0.642 0.000 0.978 298 T N -1.593 112.839 114.554 -0.204 0.000 2.927 298 T HA 0.203 4.553 4.350 0.001 0.000 0.281 298 T C 1.193 175.801 174.700 -0.154 0.000 0.998 298 T CA -0.760 61.251 62.100 -0.148 0.000 1.019 298 T CB 0.593 69.401 68.868 -0.100 0.000 1.061 298 T HN 0.124 nan 8.240 nan 0.000 0.518 299 L N 1.641 122.788 121.223 -0.126 0.000 2.043 299 L HA 0.019 4.359 4.340 0.001 0.000 0.212 299 L C 2.731 179.534 176.870 -0.111 0.000 1.075 299 L CA 2.491 57.261 54.840 -0.116 0.000 0.752 299 L CB -1.429 40.564 42.059 -0.110 0.000 0.891 299 L HN 0.960 nan 8.230 nan 0.000 0.432 300 A N -1.558 121.200 122.820 -0.103 0.000 1.898 300 A HA -0.238 4.083 4.320 0.001 0.000 0.216 300 A C 2.194 179.724 177.584 -0.089 0.000 1.181 300 A CA 1.644 53.628 52.037 -0.089 0.000 0.620 300 A CB -0.509 18.447 19.000 -0.073 0.000 0.819 300 A HN 0.622 nan 8.150 nan 0.000 0.442 301 Q N -0.925 118.814 119.800 -0.101 0.000 2.050 301 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 301 Q C 2.250 178.181 176.000 -0.116 0.000 0.980 301 Q CA 1.835 57.575 55.803 -0.106 0.000 0.840 301 Q CB -0.282 28.378 28.738 -0.130 0.000 0.898 301 Q HN 0.718 nan 8.270 nan 0.000 0.424 302 M N -0.376 119.140 119.600 -0.140 0.000 2.117 302 M HA -0.148 4.332 4.480 0.001 0.000 0.262 302 M C 2.182 178.424 176.300 -0.098 0.000 1.065 302 M CA 1.408 56.636 55.300 -0.120 0.000 1.114 302 M CB -0.390 32.136 32.600 -0.123 0.000 1.361 302 M HN 0.162 nan 8.290 nan 0.000 0.408 303 T N -0.127 114.366 114.554 -0.102 0.000 2.788 303 T HA -0.170 4.181 4.350 0.001 0.000 0.268 303 T C 1.307 175.935 174.700 -0.121 0.000 1.044 303 T CA 1.725 63.759 62.100 -0.110 0.000 1.139 303 T CB -0.377 68.431 68.868 -0.100 0.000 0.867 303 T HN 0.373 nan 8.240 nan 0.000 0.454 304 D N 0.739 121.080 120.400 -0.099 0.000 2.084 304 D HA -0.083 4.558 4.640 0.001 0.000 0.194 304 D C 2.186 178.425 176.300 -0.101 0.000 0.990 304 D CA 1.109 55.057 54.000 -0.087 0.000 0.826 304 D CB -0.104 40.659 40.800 -0.062 0.000 0.971 304 D HN 0.091 nan 8.370 nan 0.000 0.453 305 K N 0.426 120.771 120.400 -0.091 0.000 2.026 305 K HA -0.017 4.304 4.320 0.001 0.000 0.208 305 K C 1.867 178.395 176.600 -0.121 0.000 1.048 305 K CA 1.593 57.829 56.287 -0.084 0.000 0.929 305 K CB -0.822 31.645 32.500 -0.055 0.000 0.713 305 K HN 0.119 nan 8.250 nan 0.000 0.439 306 A N 0.872 123.610 122.820 -0.137 0.000 1.873 306 A HA -0.175 4.146 4.320 0.001 0.000 0.218 306 A C 2.304 179.693 177.584 -0.325 0.000 1.193 306 A CA 2.027 53.952 52.037 -0.187 0.000 0.629 306 A CB -0.831 18.070 19.000 -0.164 0.000 0.826 306 A HN 0.365 nan 8.150 nan 0.000 0.447 307 I N -0.601 119.746 120.570 -0.373 0.000 2.286 307 I HA -0.261 3.909 4.170 0.001 0.000 0.248 307 I C 2.622 178.446 176.117 -0.487 0.000 1.115 307 I CA 1.788 62.724 61.300 -0.607 0.000 1.392 307 I CB -0.455 37.226 38.000 -0.532 0.000 1.065 307 I HN 0.609 nan 8.210 nan 0.000 0.418 308 E N 1.688 121.732 120.200 -0.259 0.000 2.031 308 E HA -0.230 4.121 4.350 0.001 0.000 0.193 308 E C 2.382 178.890 176.600 -0.154 0.000 0.994 308 E CA 1.398 57.712 56.400 -0.143 0.000 0.800 308 E CB -0.057 29.594 29.700 -0.082 0.000 0.752 308 E HN 0.448 nan 8.360 nan 0.000 0.447 309 L N 0.586 121.707 121.223 -0.169 0.000 1.994 309 L HA -0.194 4.146 4.340 0.001 0.000 0.208 309 L C 2.758 179.515 176.870 -0.188 0.000 1.071 309 L CA 0.969 55.724 54.840 -0.141 0.000 0.745 309 L CB -0.440 41.549 42.059 -0.116 0.000 0.892 309 L HN 0.227 nan 8.230 nan 0.000 0.431 310 L N -0.253 120.772 121.223 -0.330 0.000 2.131 310 L HA -0.155 4.185 4.340 0.001 0.000 0.210 310 L C 2.618 179.264 176.870 -0.375 0.000 1.092 310 L CA 1.293 55.888 54.840 -0.409 0.000 0.759 310 L CB -0.633 41.009 42.059 -0.696 0.000 0.903 310 L HN 0.380 nan 8.230 nan 0.000 0.435 311 S N -1.038 114.402 115.700 -0.434 0.000 2.595 311 S HA -0.059 4.411 4.470 0.001 0.000 0.235 311 S C 1.662 176.307 174.600 0.075 0.000 0.974 311 S CA 0.330 58.495 58.200 -0.060 0.000 0.942 311 S CB -0.235 63.015 63.200 0.084 0.000 0.766 311 S HN 0.336 nan 8.310 nan 0.000 0.536 312 K N 2.106 122.510 120.400 0.006 0.000 2.076 312 K HA 0.074 4.395 4.320 0.001 0.000 0.204 312 K C 0.814 177.449 176.600 0.058 0.000 1.051 312 K CA 0.191 56.496 56.287 0.031 0.000 0.949 312 K CB -0.798 31.703 32.500 0.000 0.000 0.726 312 K HN 0.461 nan 8.250 nan 0.000 0.443 313 N N 2.967 121.707 118.700 0.065 0.000 2.417 313 N HA -0.104 4.637 4.740 0.001 0.000 0.272 313 N C 0.589 176.165 175.510 0.110 0.000 1.304 313 N CA 0.415 53.515 53.050 0.084 0.000 0.906 313 N CB 0.779 39.326 38.487 0.100 0.000 1.135 313 N HN 0.037 nan 8.380 nan 0.000 0.483 314 E N 3.482 123.730 120.200 0.081 0.000 2.265 314 E HA -0.180 4.171 4.350 0.001 0.000 0.196 314 E C 1.164 177.810 176.600 0.077 0.000 0.996 314 E CA 0.923 57.370 56.400 0.077 0.000 0.832 314 E CB 0.191 29.923 29.700 0.053 0.000 0.756 314 E HN 0.656 nan 8.360 nan 0.000 0.491 315 K N -0.412 120.033 120.400 0.075 0.000 2.076 315 K HA 0.020 4.341 4.320 0.001 0.000 0.204 315 K C 0.748 177.392 176.600 0.074 0.000 1.051 315 K CA 1.003 57.328 56.287 0.063 0.000 0.949 315 K CB 0.364 32.896 32.500 0.053 0.000 0.726 315 K HN 0.162 nan 8.250 nan 0.000 0.443 316 G N -0.739 108.132 108.800 0.118 0.000 2.368 316 G HA2 0.239 4.200 3.960 0.001 0.000 0.302 316 G HA3 0.239 4.200 3.960 0.001 0.000 0.302 316 G C -1.651 173.390 174.900 0.236 0.000 1.329 316 G CA -0.573 44.605 45.100 0.129 0.000 0.935 316 G HN 0.209 nan 8.290 nan 0.000 0.590 317 F N -1.686 118.303 119.950 0.065 0.000 2.645 317 F HA 0.891 5.418 4.527 0.001 0.000 0.310 317 F C -1.552 174.308 175.800 0.101 0.000 1.102 317 F CA -1.983 56.053 58.000 0.060 0.000 0.952 317 F CB 1.922 40.919 39.000 -0.006 0.000 1.326 317 F HN 0.842 nan 8.300 nan 0.000 0.456 318 F N 3.962 124.039 119.950 0.210 0.000 2.539 318 F HA 0.815 5.343 4.527 0.001 0.000 0.318 318 F C -2.245 173.676 175.800 0.203 0.000 1.135 318 F CA -1.141 56.916 58.000 0.096 0.000 0.915 318 F CB 1.803 40.822 39.000 0.033 0.000 1.176 318 F HN 0.771 nan 8.300 nan 0.000 0.440 319 L N 5.566 126.353 121.223 -0.727 0.000 2.401 319 L HA 0.561 4.901 4.340 0.001 0.000 0.266 319 L C -1.587 174.889 176.870 -0.656 0.000 0.991 319 L CA -0.278 54.268 54.840 -0.490 0.000 0.818 319 L CB 2.189 44.178 42.059 -0.116 0.000 1.321 319 L HN 0.775 nan 8.230 nan 0.000 0.413 320 Q N 3.604 123.174 119.800 -0.383 0.000 2.310 320 Q HA 0.737 5.077 4.340 0.001 0.000 0.270 320 Q C -2.119 173.822 176.000 -0.099 0.000 1.025 320 Q CA -0.698 54.983 55.803 -0.204 0.000 0.772 320 Q CB 2.061 30.801 28.738 0.003 0.000 1.253 320 Q HN 0.591 nan 8.270 nan 0.000 0.450 321 V N 3.411 123.263 119.914 -0.103 0.000 2.555 321 V HA 0.536 4.656 4.120 0.001 0.000 0.302 321 V C -0.652 175.399 176.094 -0.071 0.000 1.038 321 V CA -0.681 61.571 62.300 -0.080 0.000 0.887 321 V CB 1.728 33.490 31.823 -0.101 0.000 0.991 321 V HN 0.846 nan 8.190 nan 0.000 0.434 322 E N 2.458 122.631 120.200 -0.045 0.000 2.246 322 E HA 0.534 4.885 4.350 0.001 0.000 0.266 322 E C -0.347 176.223 176.600 -0.050 0.000 0.880 322 E CA -0.639 55.736 56.400 -0.041 0.000 0.762 322 E CB 2.140 31.851 29.700 0.019 0.000 1.180 322 E HN 0.854 nan 8.360 nan 0.000 0.416 323 G N 2.752 111.505 108.800 -0.079 0.000 2.663 323 G HA2 0.408 4.369 3.960 0.001 0.000 0.320 323 G HA3 0.408 4.369 3.960 0.001 0.000 0.320 323 G C 0.575 175.440 174.900 -0.059 0.000 0.937 323 G CA 0.241 45.288 45.100 -0.089 0.000 1.332 323 G HN 0.527 nan 8.290 nan 0.000 0.461 324 A N 2.090 124.897 122.820 -0.022 0.000 2.016 324 A HA 0.090 4.410 4.320 0.001 0.000 0.217 324 A C 2.323 179.923 177.584 0.026 0.000 1.162 324 A CA 1.451 53.499 52.037 0.018 0.000 0.662 324 A CB 0.082 19.109 19.000 0.045 0.000 0.812 324 A HN 0.496 nan 8.150 nan 0.000 0.450 325 S N -0.202 115.493 115.700 -0.008 0.000 2.593 325 S HA 0.133 4.603 4.470 0.001 0.000 0.217 325 S C 1.479 176.064 174.600 -0.026 0.000 0.966 325 S CA 0.148 58.347 58.200 -0.002 0.000 0.914 325 S CB -0.412 62.780 63.200 -0.013 0.000 0.776 325 S HN 0.558 nan 8.310 nan 0.000 0.523 326 I N 1.894 122.430 120.570 -0.057 0.000 2.163 326 I HA -0.231 3.939 4.170 0.001 0.000 0.243 326 I C 2.577 178.657 176.117 -0.062 0.000 1.085 326 I CA 1.504 62.751 61.300 -0.088 0.000 1.347 326 I CB -0.377 37.556 38.000 -0.112 0.000 1.044 326 I HN 0.346 nan 8.210 nan 0.000 0.408 327 D N 1.518 121.927 120.400 0.015 0.000 2.097 327 D HA -0.207 4.434 4.640 0.001 0.000 0.195 327 D C 2.055 178.509 176.300 0.258 0.000 0.989 327 D CA 1.482 55.564 54.000 0.137 0.000 0.827 327 D CB 0.108 41.084 40.800 0.294 0.000 0.966 327 D HN 0.327 nan 8.370 nan 0.000 0.456 328 K N -0.280 120.261 120.400 0.234 0.000 2.097 328 K HA -0.107 4.214 4.320 0.001 0.000 0.206 328 K C 2.349 179.036 176.600 0.145 0.000 1.049 328 K CA 0.851 57.282 56.287 0.239 0.000 0.933 328 K CB 0.039 32.619 32.500 0.133 0.000 0.717 328 K HN 0.152 nan 8.250 nan 0.000 0.442 329 Q N 0.611 120.437 119.800 0.043 0.000 2.311 329 Q HA -0.099 4.241 4.340 0.001 0.000 0.203 329 Q C 1.499 177.461 176.000 -0.063 0.000 0.954 329 Q CA 0.952 56.746 55.803 -0.014 0.000 0.885 329 Q CB 0.039 28.751 28.738 -0.043 0.000 0.963 329 Q HN 0.311 nan 8.270 nan 0.000 0.471 330 D N -0.095 120.233 120.400 -0.120 0.000 2.149 330 D HA -0.139 4.502 4.640 0.001 0.000 0.201 330 D C 1.637 177.826 176.300 -0.186 0.000 0.972 330 D CA 0.802 54.649 54.000 -0.255 0.000 0.835 330 D CB 0.251 40.590 40.800 -0.768 0.000 0.966 330 D HN 0.312 nan 8.370 nan 0.000 0.476 331 H N -0.056 118.982 119.070 -0.053 0.000 2.357 331 H HA 0.019 4.576 4.556 0.001 0.000 0.301 331 H C 1.649 176.990 175.328 0.021 0.000 1.082 331 H CA 1.349 57.489 56.048 0.153 0.000 1.342 331 H CB 0.054 29.945 29.762 0.217 0.000 1.389 331 H HN 0.126 nan 8.280 nan 0.000 0.511 332 A N 0.526 123.398 122.820 0.087 0.000 2.235 332 A HA 0.337 4.657 4.320 0.001 0.000 0.208 332 A C 1.483 178.964 177.584 -0.173 0.000 1.172 332 A CA 0.789 52.813 52.037 -0.023 0.000 0.786 332 A CB -0.367 18.625 19.000 -0.014 0.000 0.804 332 A HN 0.443 nan 8.150 nan 0.000 0.479 333 A N -0.162 122.431 122.820 -0.378 0.000 2.687 333 A HA -0.190 4.131 4.320 0.001 0.000 0.299 333 A C 0.186 177.400 177.584 -0.617 0.000 1.497 333 A CA 0.919 52.395 52.037 -0.936 0.000 0.751 333 A CB -2.345 16.240 19.000 -0.693 0.000 1.048 333 A HN 0.676 nan 8.150 nan 0.000 0.464 334 N N -0.358 118.123 118.700 -0.365 0.000 2.626 334 N HA 0.403 5.143 4.740 0.001 0.000 0.249 334 N C -1.998 173.469 175.510 -0.072 0.000 1.021 334 N CA -1.650 51.305 53.050 -0.159 0.000 0.886 334 N CB 1.297 39.733 38.487 -0.086 0.000 1.149 334 N HN 0.056 nan 8.380 nan 0.000 0.517 335 P HA -0.069 nan 4.420 nan 0.000 0.216 335 P C 1.280 178.587 177.300 0.011 0.000 1.153 335 P CA 0.968 64.120 63.100 0.086 0.000 0.858 335 P CB 0.420 32.206 31.700 0.143 0.000 0.789 336 c N -1.146 117.471 118.600 0.028 0.000 2.446 336 c HA 0.000 4.571 4.570 0.001 0.000 0.277 336 c C 2.967 177.095 174.090 0.063 0.000 1.275 336 c CA 1.576 57.960 56.329 0.090 0.000 1.727 336 c CB -1.956 40.643 42.510 0.148 0.000 2.010 336 c HN 0.300 nan 8.230 nan 0.000 0.486 337 G N -0.873 107.937 108.800 0.017 0.000 2.432 337 G HA2 -0.266 3.694 3.960 0.001 0.000 0.219 337 G HA3 -0.266 3.694 3.960 0.001 0.000 0.219 337 G C 1.602 176.430 174.900 -0.120 0.000 1.135 337 G CA 0.858 45.938 45.100 -0.034 0.000 0.767 337 G HN 0.681 nan 8.290 nan 0.000 0.550 338 Q N -0.293 119.444 119.800 -0.105 0.000 2.083 338 Q HA 0.037 4.377 4.340 0.001 0.000 0.198 338 Q C 2.500 178.374 176.000 -0.210 0.000 0.969 338 Q CA 0.758 56.486 55.803 -0.125 0.000 0.838 338 Q CB -0.131 28.576 28.738 -0.052 0.000 0.900 338 Q HN 0.541 nan 8.270 nan 0.000 0.436 339 I N 0.274 120.695 120.570 -0.249 0.000 2.353 339 I HA -0.114 4.056 4.170 0.001 0.000 0.248 339 I C 2.325 177.971 176.117 -0.784 0.000 1.119 339 I CA 0.901 61.981 61.300 -0.366 0.000 1.417 339 I CB -0.513 37.316 38.000 -0.286 0.000 1.078 339 I HN 0.313 nan 8.210 nan 0.000 0.421 340 G N 0.839 108.957 108.800 -1.135 0.000 2.491 340 G HA2 -0.244 3.716 3.960 0.001 0.000 0.218 340 G HA3 -0.244 3.716 3.960 0.001 0.000 0.218 340 G C 1.518 175.891 174.900 -0.878 0.000 1.180 340 G CA 0.717 44.733 45.100 -1.807 0.000 0.774 340 G HN 0.296 nan 8.290 nan 0.000 0.562 341 E N 0.486 120.374 120.200 -0.519 0.000 2.118 341 E HA -0.108 4.242 4.350 0.001 0.000 0.195 341 E C 2.738 179.151 176.600 -0.313 0.000 0.992 341 E CA 1.525 57.728 56.400 -0.329 0.000 0.804 341 E CB -0.874 28.695 29.700 -0.219 0.000 0.741 341 E HN 0.416 nan 8.360 nan 0.000 0.458 342 T N 1.292 115.646 114.554 -0.334 0.000 2.777 342 T HA -0.083 4.268 4.350 0.001 0.000 0.266 342 T C 2.244 176.696 174.700 -0.413 0.000 1.040 342 T CA 1.194 63.093 62.100 -0.336 0.000 1.141 342 T CB -0.318 68.379 68.868 -0.284 0.000 0.868 342 T HN -0.027 nan 8.240 nan 0.000 0.444 343 V N 2.102 121.792 119.914 -0.373 0.000 2.287 343 V HA -0.209 3.912 4.120 0.001 0.000 0.248 343 V C 2.489 178.435 176.094 -0.247 0.000 1.053 343 V CA 2.073 64.215 62.300 -0.264 0.000 1.027 343 V CB -0.717 30.995 31.823 -0.185 0.000 0.646 343 V HN 0.455 nan 8.190 nan 0.000 0.447 344 D N -0.092 120.150 120.400 -0.262 0.000 2.133 344 D HA -0.203 4.438 4.640 0.001 0.000 0.195 344 D C 1.905 178.090 176.300 -0.193 0.000 0.997 344 D CA 1.425 55.308 54.000 -0.195 0.000 0.840 344 D CB -0.184 40.501 40.800 -0.193 0.000 0.947 344 D HN 0.337 nan 8.370 nan 0.000 0.452 345 L N 0.276 121.358 121.223 -0.236 0.000 2.156 345 L HA -0.029 4.312 4.340 0.001 0.000 0.208 345 L C 1.639 178.360 176.870 -0.248 0.000 1.095 345 L CA 1.889 56.593 54.840 -0.226 0.000 0.770 345 L CB -0.759 41.156 42.059 -0.239 0.000 0.914 345 L HN -0.003 nan 8.230 nan 0.000 0.439 346 D N -0.790 119.414 120.400 -0.326 0.000 2.178 346 D HA -0.212 4.429 4.640 0.001 0.000 0.202 346 D C 1.894 178.078 176.300 -0.193 0.000 0.974 346 D CA 1.345 55.142 54.000 -0.338 0.000 0.841 346 D CB 0.047 40.542 40.800 -0.507 0.000 0.953 346 D HN 0.548 nan 8.370 nan 0.000 0.478 347 E N 0.052 120.163 120.200 -0.148 0.000 2.051 347 E HA -0.178 4.173 4.350 0.001 0.000 0.192 347 E C 2.198 178.743 176.600 -0.093 0.000 0.991 347 E CA 0.991 57.335 56.400 -0.093 0.000 0.799 347 E CB -0.201 29.456 29.700 -0.072 0.000 0.748 347 E HN 0.397 nan 8.360 nan 0.000 0.449 348 A N 1.167 123.921 122.820 -0.111 0.000 1.902 348 A HA -0.136 4.184 4.320 0.001 0.000 0.217 348 A C 2.540 180.067 177.584 -0.094 0.000 1.181 348 A CA 1.147 53.124 52.037 -0.100 0.000 0.623 348 A CB -0.724 18.210 19.000 -0.111 0.000 0.818 348 A HN 0.114 nan 8.150 nan 0.000 0.443 349 V N 0.099 119.942 119.914 -0.119 0.000 2.469 349 V HA -0.351 3.770 4.120 0.001 0.000 0.251 349 V C 2.627 178.675 176.094 -0.078 0.000 1.064 349 V CA 2.302 64.537 62.300 -0.107 0.000 1.066 349 V CB -0.947 30.790 31.823 -0.144 0.000 0.667 349 V HN 0.633 nan 8.190 nan 0.000 0.461 350 Q N -0.503 119.249 119.800 -0.080 0.000 2.050 350 Q HA -0.236 4.105 4.340 0.001 0.000 0.202 350 Q C 2.517 178.502 176.000 -0.025 0.000 0.980 350 Q CA 1.695 57.465 55.803 -0.055 0.000 0.840 350 Q CB -0.191 28.517 28.738 -0.049 0.000 0.898 350 Q HN 0.438 nan 8.270 nan 0.000 0.424 351 R N 0.220 120.705 120.500 -0.025 0.000 2.152 351 R HA -0.116 4.224 4.340 0.001 0.000 0.232 351 R C 1.972 178.295 176.300 0.038 0.000 1.117 351 R CA 1.245 57.345 56.100 0.001 0.000 0.981 351 R CB -0.355 29.931 30.300 -0.024 0.000 0.870 351 R HN 0.290 nan 8.270 nan 0.000 0.451 352 A N 0.199 123.031 122.820 0.019 0.000 1.855 352 A HA -0.101 4.219 4.320 0.001 0.000 0.215 352 A C 2.061 179.723 177.584 0.130 0.000 1.191 352 A CA 1.103 53.176 52.037 0.061 0.000 0.613 352 A CB -0.584 18.423 19.000 0.012 0.000 0.829 352 A HN 0.255 nan 8.150 nan 0.000 0.442 353 L N -0.619 120.637 121.223 0.054 0.000 2.083 353 L HA -0.223 4.118 4.340 0.001 0.000 0.209 353 L C 2.580 179.471 176.870 0.034 0.000 1.083 353 L CA 1.610 56.458 54.840 0.013 0.000 0.752 353 L CB -0.628 41.371 42.059 -0.100 0.000 0.899 353 L HN 0.491 nan 8.230 nan 0.000 0.433 354 E N -0.323 119.909 120.200 0.052 0.000 2.058 354 E HA -0.282 4.069 4.350 0.001 0.000 0.194 354 E C 1.968 178.632 176.600 0.106 0.000 0.997 354 E CA 1.752 58.187 56.400 0.058 0.000 0.801 354 E CB -0.212 29.521 29.700 0.056 0.000 0.746 354 E HN 0.402 nan 8.360 nan 0.000 0.450 355 F N 1.224 121.194 119.950 0.034 0.000 2.113 355 F HA -0.140 4.387 4.527 0.001 0.000 0.297 355 F C 2.186 178.038 175.800 0.087 0.000 1.103 355 F CA 1.376 59.415 58.000 0.065 0.000 1.248 355 F CB -0.409 38.645 39.000 0.091 0.000 0.999 355 F HN -0.031 nan 8.300 nan 0.000 0.475 356 A N 1.028 124.004 122.820 0.261 0.000 1.873 356 A HA -0.259 4.062 4.320 0.001 0.000 0.218 356 A C 2.337 179.996 177.584 0.126 0.000 1.193 356 A CA 2.120 54.291 52.037 0.223 0.000 0.629 356 A CB -0.947 18.276 19.000 0.372 0.000 0.826 356 A HN 0.415 nan 8.150 nan 0.000 0.447 357 K N -0.046 120.414 120.400 0.101 0.000 2.034 357 K HA -0.250 4.071 4.320 0.001 0.000 0.214 357 K C 2.012 178.612 176.600 -0.000 0.000 1.051 357 K CA 2.231 58.552 56.287 0.057 0.000 0.931 357 K CB -0.296 32.190 32.500 -0.024 0.000 0.715 357 K HN 0.768 nan 8.250 nan 0.000 0.446 358 K N 0.270 120.627 120.400 -0.072 0.000 2.296 358 K HA -0.019 4.302 4.320 0.001 0.000 0.200 358 K C 1.964 178.456 176.600 -0.179 0.000 1.048 358 K CA 0.807 57.029 56.287 -0.108 0.000 0.966 358 K CB 0.141 32.582 32.500 -0.099 0.000 0.754 358 K HN 0.024 nan 8.250 nan 0.000 0.466 359 E N 0.960 120.976 120.200 -0.306 0.000 2.060 359 E HA -0.061 4.289 4.350 0.001 0.000 0.189 359 E C 1.247 177.758 176.600 -0.148 0.000 0.974 359 E CA 1.443 57.645 56.400 -0.330 0.000 0.808 359 E CB 0.062 29.362 29.700 -0.667 0.000 0.768 359 E HN 0.454 nan 8.360 nan 0.000 0.453 360 G N 0.878 109.624 108.800 -0.090 0.000 2.195 360 G HA2 -0.211 3.750 3.960 0.001 0.000 0.246 360 G HA3 -0.211 3.750 3.960 0.001 0.000 0.246 360 G C 0.677 175.550 174.900 -0.045 0.000 0.984 360 G CA 0.422 45.496 45.100 -0.042 0.000 0.633 360 G HN 0.334 nan 8.290 nan 0.000 0.525 361 N N 0.286 118.960 118.700 -0.043 0.000 2.240 361 N HA 0.128 4.869 4.740 0.001 0.000 0.240 361 N C -0.358 175.134 175.510 -0.030 0.000 1.277 361 N CA 0.249 53.280 53.050 -0.033 0.000 0.873 361 N CB 1.151 39.625 38.487 -0.021 0.000 1.222 361 N HN 0.294 nan 8.380 nan 0.000 0.507 362 T N 1.697 116.247 114.554 -0.006 0.000 2.799 362 T HA 0.352 4.703 4.350 0.001 0.000 0.286 362 T C -0.247 174.448 174.700 -0.008 0.000 0.973 362 T CA -0.337 61.775 62.100 0.019 0.000 1.035 362 T CB 1.824 70.808 68.868 0.193 0.000 0.932 362 T HN 0.008 nan 8.240 nan 0.000 0.469 363 L N 5.417 126.621 121.223 -0.032 0.000 2.272 363 L HA 0.640 4.980 4.340 0.001 0.000 0.289 363 L C -0.943 175.931 176.870 0.006 0.000 1.032 363 L CA -0.364 54.456 54.840 -0.033 0.000 0.810 363 L CB 0.824 42.866 42.059 -0.029 0.000 1.205 363 L HN 0.403 nan 8.230 nan 0.000 0.422 364 V N 6.747 126.695 119.914 0.056 0.000 2.435 364 V HA 0.523 4.644 4.120 0.001 0.000 0.290 364 V C 0.077 176.188 176.094 0.028 0.000 1.030 364 V CA -0.416 61.923 62.300 0.065 0.000 0.881 364 V CB 1.439 33.346 31.823 0.139 0.000 0.983 364 V HN 0.637 nan 8.190 nan 0.000 0.445 365 I N 4.609 125.162 120.570 -0.029 0.000 2.498 365 I HA 0.623 4.793 4.170 0.001 0.000 0.290 365 I C -0.954 175.093 176.117 -0.118 0.000 1.032 365 I CA -0.878 60.381 61.300 -0.068 0.000 1.073 365 I CB 2.287 40.238 38.000 -0.082 0.000 1.251 365 I HN 0.270 nan 8.210 nan 0.000 0.426 366 V N 4.541 124.375 119.914 -0.133 0.000 2.525 366 V HA 0.702 4.822 4.120 0.001 0.000 0.299 366 V C -0.216 175.751 176.094 -0.211 0.000 1.034 366 V CA -0.219 61.980 62.300 -0.168 0.000 0.863 366 V CB 1.795 33.536 31.823 -0.137 0.000 0.999 366 V HN 0.924 nan 8.190 nan 0.000 0.423 367 T N 2.721 117.118 114.554 -0.261 0.000 2.649 367 T HA 0.848 5.199 4.350 0.001 0.000 0.305 367 T C -1.446 173.085 174.700 -0.281 0.000 1.409 367 T CA 0.426 62.346 62.100 -0.300 0.000 1.021 367 T CB 1.798 70.406 68.868 -0.433 0.000 1.726 367 T HN 1.164 nan 8.240 nan 0.000 0.475 368 A N 0.315 122.987 122.820 -0.246 0.000 2.485 368 A HA 0.691 5.012 4.320 0.001 0.000 0.292 368 A C 0.393 177.898 177.584 -0.132 0.000 1.147 368 A CA 0.131 52.033 52.037 -0.224 0.000 0.750 368 A CB 1.222 20.080 19.000 -0.237 0.000 1.331 368 A HN 0.866 nan 8.150 nan 0.000 0.419 369 D N -0.581 119.727 120.400 -0.153 0.000 2.213 369 D HA 0.109 4.749 4.640 0.001 0.000 0.205 369 D C 0.473 176.692 176.300 -0.135 0.000 0.961 369 D CA 1.904 55.964 54.000 0.099 0.000 0.853 369 D CB -0.303 40.708 40.800 0.352 0.000 0.967 369 D HN 0.820 nan 8.370 nan 0.000 0.496 370 H N -2.674 116.227 119.070 -0.282 0.000 2.950 370 H HA 0.703 5.259 4.556 0.001 0.000 0.307 370 H C -1.250 173.895 175.328 -0.305 0.000 1.403 370 H CA -0.860 54.828 56.048 -0.601 0.000 1.145 370 H CB 0.720 30.273 29.762 -0.349 0.000 1.844 370 H HN 0.074 nan 8.280 nan 0.000 0.515 371 A N 0.440 123.238 122.820 -0.036 0.000 2.259 371 A HA 0.526 4.847 4.320 0.001 0.000 0.278 371 A C -0.435 177.247 177.584 0.162 0.000 1.107 371 A CA -0.094 51.990 52.037 0.079 0.000 0.828 371 A CB 0.383 19.484 19.000 0.167 0.000 1.111 371 A HN 0.787 nan 8.150 nan 0.000 0.498 372 H N -2.016 117.087 119.070 0.054 0.000 3.220 372 H HA 0.628 5.185 4.556 0.001 0.000 0.299 372 H C 1.100 176.460 175.328 0.054 0.000 1.604 372 H CA 0.202 56.282 56.048 0.055 0.000 1.260 372 H CB 1.622 31.375 29.762 -0.015 0.000 1.846 372 H HN 0.595 nan 8.280 nan 0.000 0.632 373 A N 0.267 123.373 122.820 0.477 0.000 1.930 373 A HA -0.008 4.312 4.320 0.001 0.000 0.215 373 A C 0.929 178.500 177.584 -0.021 0.000 1.176 373 A CA 0.989 53.167 52.037 0.235 0.000 0.632 373 A CB -0.755 18.451 19.000 0.344 0.000 0.819 373 A HN 0.565 nan 8.150 nan 0.000 0.445 374 S N 0.238 115.836 115.700 -0.169 0.000 2.563 374 S HA 0.212 4.682 4.470 0.001 0.000 0.294 374 S C -0.239 174.194 174.600 -0.278 0.000 1.279 374 S CA 0.031 57.928 58.200 -0.505 0.000 1.069 374 S CB 0.203 63.155 63.200 -0.412 0.000 0.828 374 S HN 0.528 nan 8.310 nan 0.000 0.497 375 Q N 1.972 121.582 119.800 -0.318 0.000 2.423 375 Q HA 0.556 4.897 4.340 0.001 0.000 0.278 375 Q C -0.963 174.967 176.000 -0.117 0.000 1.097 375 Q CA -0.717 54.996 55.803 -0.150 0.000 0.809 375 Q CB 2.198 30.877 28.738 -0.099 0.000 1.391 375 Q HN 0.780 nan 8.270 nan 0.000 0.428 376 I N 2.768 123.306 120.570 -0.053 0.000 2.307 376 I HA 0.311 4.481 4.170 0.001 0.000 0.289 376 I C -0.006 176.106 176.117 -0.009 0.000 1.021 376 I CA -0.684 60.604 61.300 -0.021 0.000 1.224 376 I CB 0.802 38.802 38.000 0.000 0.000 1.376 376 I HN 0.321 nan 8.210 nan 0.000 0.470 377 V N 3.127 123.040 119.914 -0.003 0.000 3.204 377 V HA 0.872 4.993 4.120 0.001 0.000 0.316 377 V C 0.366 176.467 176.094 0.012 0.000 1.160 377 V CA -0.962 61.341 62.300 0.005 0.000 1.044 377 V CB 1.550 33.377 31.823 0.006 0.000 1.136 377 V HN 0.683 nan 8.190 nan 0.000 0.455 378 A N 0.735 123.561 122.820 0.010 0.000 2.425 378 A HA 0.573 4.893 4.320 0.001 0.000 0.242 378 A C -1.416 176.174 177.584 0.010 0.000 1.077 378 A CA -0.787 51.255 52.037 0.009 0.000 0.781 378 A CB -0.291 18.713 19.000 0.005 0.000 1.020 378 A HN 0.828 nan 8.150 nan 0.000 0.494 379 P HA -0.152 nan 4.420 nan 0.000 0.216 379 P C 0.585 177.885 177.300 -0.000 0.000 1.150 379 P CA 1.623 64.728 63.100 0.009 0.000 0.837 379 P CB 0.075 31.780 31.700 0.007 0.000 0.786 380 D N -2.343 118.053 120.400 -0.007 0.000 2.319 380 D HA -0.016 4.625 4.640 0.001 0.000 0.230 380 D C -0.128 176.157 176.300 -0.024 0.000 1.094 380 D CA 0.296 54.285 54.000 -0.019 0.000 0.856 380 D CB -0.952 39.837 40.800 -0.018 0.000 0.915 380 D HN 0.049 nan 8.370 nan 0.000 0.517 381 T N 1.228 115.775 114.554 -0.011 0.000 2.928 381 T HA 0.035 4.385 4.350 0.001 0.000 0.305 381 T C 0.376 175.065 174.700 -0.019 0.000 1.035 381 T CA 0.183 62.280 62.100 -0.006 0.000 1.145 381 T CB 1.128 70.003 68.868 0.011 0.000 0.963 381 T HN 0.022 nan 8.240 nan 0.000 0.545 382 K N 2.382 122.772 120.400 -0.018 0.000 2.419 382 K HA 0.532 4.853 4.320 0.001 0.000 0.244 382 K C -0.381 176.248 176.600 0.049 0.000 1.045 382 K CA -0.386 55.882 56.287 -0.032 0.000 1.004 382 K CB 1.039 33.501 32.500 -0.065 0.000 1.376 382 K HN 0.685 nan 8.250 nan 0.000 0.460 383 A N 2.907 125.779 122.820 0.087 0.000 2.295 383 A HA 0.464 4.785 4.320 0.001 0.000 0.318 383 A C -1.557 176.134 177.584 0.178 0.000 1.134 383 A CA -1.286 50.820 52.037 0.115 0.000 0.827 383 A CB 0.407 19.467 19.000 0.101 0.000 1.136 383 A HN 0.444 nan 8.150 nan 0.000 0.493 384 P HA 0.010 nan 4.420 nan 0.000 0.225 384 P C 0.999 178.471 177.300 0.286 0.000 1.156 384 P CA 1.406 64.672 63.100 0.277 0.000 0.787 384 P CB 0.288 32.085 31.700 0.162 0.000 0.802 385 G N 0.516 109.450 108.800 0.222 0.000 3.137 385 G HA2 0.488 4.448 3.960 0.001 0.000 0.163 385 G HA3 0.488 4.448 3.960 0.001 0.000 0.163 385 G C -0.532 174.516 174.900 0.247 0.000 1.602 385 G CA -0.459 44.765 45.100 0.206 0.000 1.067 385 G HN 0.076 nan 8.290 nan 0.000 0.568 386 L N 1.044 122.403 121.223 0.227 0.000 2.333 386 L HA 0.563 4.904 4.340 0.001 0.000 0.280 386 L C 0.091 177.118 176.870 0.261 0.000 1.004 386 L CA -0.696 54.278 54.840 0.223 0.000 0.820 386 L CB 2.104 44.271 42.059 0.179 0.000 1.247 386 L HN 0.683 nan 8.230 nan 0.000 0.416 387 T N -0.026 114.646 114.554 0.197 0.000 2.887 387 T HA 0.724 5.075 4.350 0.001 0.000 0.292 387 T C -0.895 173.895 174.700 0.151 0.000 1.087 387 T CA -0.802 61.405 62.100 0.179 0.000 1.009 387 T CB 2.628 71.568 68.868 0.120 0.000 1.203 387 T HN 0.639 nan 8.240 nan 0.000 0.518 388 Q N -0.326 119.558 119.800 0.140 0.000 2.479 388 Q HA 0.608 4.949 4.340 0.001 0.000 0.276 388 Q C -2.183 173.880 176.000 0.105 0.000 0.989 388 Q CA -0.994 54.879 55.803 0.116 0.000 0.864 388 Q CB 1.966 30.781 28.738 0.127 0.000 1.444 388 Q HN 1.208 nan 8.270 nan 0.000 0.388 389 A N 3.472 126.346 122.820 0.089 0.000 2.317 389 A HA 0.755 5.076 4.320 0.001 0.000 0.327 389 A C -1.367 176.282 177.584 0.108 0.000 1.178 389 A CA -0.510 51.578 52.037 0.085 0.000 0.817 389 A CB 0.813 19.849 19.000 0.060 0.000 1.189 389 A HN 0.523 nan 8.150 nan 0.000 0.489 390 L N 1.496 122.800 121.223 0.135 0.000 2.333 390 L HA 0.427 4.768 4.340 0.001 0.000 0.269 390 L C -0.243 176.710 176.870 0.138 0.000 1.010 390 L CA -0.521 54.441 54.840 0.203 0.000 0.818 390 L CB 1.577 43.849 42.059 0.356 0.000 1.306 390 L HN 0.820 nan 8.230 nan 0.000 0.430 391 N N 0.385 119.146 118.700 0.102 0.000 2.439 391 N HA 0.340 5.081 4.740 0.001 0.000 0.249 391 N C 0.266 175.664 175.510 -0.187 0.000 1.003 391 N CA -0.290 52.745 53.050 -0.025 0.000 0.942 391 N CB 1.372 39.833 38.487 -0.044 0.000 1.115 391 N HN 0.700 nan 8.380 nan 0.000 0.505 392 T N -1.101 113.344 114.554 -0.182 0.000 2.729 392 T HA 0.086 4.436 4.350 0.001 0.000 0.298 392 T C 1.197 175.689 174.700 -0.346 0.000 1.013 392 T CA -0.319 61.575 62.100 -0.343 0.000 0.957 392 T CB 0.982 69.776 68.868 -0.124 0.000 1.130 392 T HN 0.411 nan 8.240 nan 0.000 0.526 393 K N -0.404 119.809 120.400 -0.312 0.000 2.366 393 K HA -0.068 4.252 4.320 0.001 0.000 0.198 393 K C 1.043 177.569 176.600 -0.123 0.000 1.044 393 K CA 0.856 57.021 56.287 -0.203 0.000 0.973 393 K CB -0.189 32.226 32.500 -0.142 0.000 0.767 393 K HN 0.508 nan 8.250 nan 0.000 0.475 394 D N 0.345 120.683 120.400 -0.103 0.000 2.371 394 D HA -0.009 4.631 4.640 0.001 0.000 0.221 394 D C 0.756 177.017 176.300 -0.063 0.000 0.986 394 D CA 1.093 55.053 54.000 -0.067 0.000 0.899 394 D CB 0.234 41.005 40.800 -0.050 0.000 0.902 394 D HN 0.489 nan 8.370 nan 0.000 0.530 395 G N 0.359 109.110 108.800 -0.083 0.000 2.198 395 G HA2 -0.099 3.862 3.960 0.001 0.000 0.257 395 G HA3 -0.099 3.862 3.960 0.001 0.000 0.257 395 G C 0.234 175.105 174.900 -0.049 0.000 1.042 395 G CA 0.356 45.416 45.100 -0.067 0.000 0.791 395 G HN 0.626 nan 8.290 nan 0.000 0.502 396 A N -1.288 121.502 122.820 -0.049 0.000 2.423 396 A HA 0.904 5.225 4.320 0.001 0.000 0.304 396 A C -0.013 177.560 177.584 -0.017 0.000 1.104 396 A CA -0.333 51.688 52.037 -0.028 0.000 0.757 396 A CB 2.050 21.038 19.000 -0.021 0.000 1.313 396 A HN 1.158 nan 8.150 nan 0.000 0.423 397 V N 1.702 121.616 119.914 -0.000 0.000 2.607 397 V HA 0.497 4.617 4.120 0.001 0.000 0.289 397 V C 0.137 176.250 176.094 0.032 0.000 1.053 397 V CA 0.041 62.352 62.300 0.019 0.000 0.996 397 V CB 1.240 33.074 31.823 0.019 0.000 0.995 397 V HN 0.895 nan 8.190 nan 0.000 0.476 398 M N 5.576 125.212 119.600 0.059 0.000 2.327 398 M HA 0.635 5.115 4.480 0.001 0.000 0.298 398 M C -1.766 174.583 176.300 0.080 0.000 1.065 398 M CA -0.411 54.932 55.300 0.071 0.000 0.916 398 M CB 1.911 34.573 32.600 0.104 0.000 1.630 398 M HN 0.393 nan 8.290 nan 0.000 0.442 399 V N 5.927 125.877 119.914 0.060 0.000 2.483 399 V HA 0.545 4.666 4.120 0.001 0.000 0.295 399 V C -0.333 175.792 176.094 0.050 0.000 1.035 399 V CA -0.474 61.862 62.300 0.061 0.000 0.896 399 V CB 1.882 33.731 31.823 0.044 0.000 0.986 399 V HN 0.940 nan 8.190 nan 0.000 0.447 400 M N 3.543 123.183 119.600 0.066 0.000 2.383 400 M HA 0.503 4.984 4.480 0.001 0.000 0.325 400 M C -0.321 175.983 176.300 0.006 0.000 1.092 400 M CA -0.164 55.145 55.300 0.016 0.000 0.961 400 M CB 2.152 34.784 32.600 0.052 0.000 1.672 400 M HN 0.675 nan 8.290 nan 0.000 0.438 401 S N 2.247 117.865 115.700 -0.135 0.000 2.532 401 S HA 0.679 5.150 4.470 0.001 0.000 0.301 401 S C -1.745 172.660 174.600 -0.325 0.000 1.083 401 S CA -0.464 57.688 58.200 -0.080 0.000 1.025 401 S CB 0.857 64.049 63.200 -0.014 0.000 1.056 401 S HN 0.554 nan 8.310 nan 0.000 0.494 402 Y N 2.029 122.368 120.300 0.064 0.000 2.526 402 Y HA 0.531 5.081 4.550 0.001 0.000 0.328 402 Y C 0.879 176.826 175.900 0.078 0.000 0.995 402 Y CA -0.695 57.446 58.100 0.068 0.000 1.304 402 Y CB 1.775 40.272 38.460 0.062 0.000 1.096 402 Y HN 0.870 nan 8.280 nan 0.000 0.499 403 G N 1.395 110.284 108.800 0.149 0.000 4.683 403 G HA2 0.005 3.965 3.960 0.001 0.000 0.273 403 G HA3 0.005 3.965 3.960 0.001 0.000 0.273 403 G C 0.293 175.257 174.900 0.107 0.000 1.065 403 G CA -0.411 44.767 45.100 0.130 0.000 0.837 403 G HN 0.553 nan 8.290 nan 0.000 0.526 404 N N -0.832 117.940 118.700 0.120 0.000 2.294 404 N HA 0.127 4.868 4.740 0.001 0.000 0.186 404 N C 0.449 176.017 175.510 0.096 0.000 1.107 404 N CA -0.001 53.109 53.050 0.101 0.000 0.884 404 N CB 0.743 39.294 38.487 0.106 0.000 1.030 404 N HN 0.089 nan 8.380 nan 0.000 0.482 405 S N -0.102 115.664 115.700 0.111 0.000 2.536 405 S HA 0.302 4.773 4.470 0.001 0.000 0.287 405 S C -0.369 174.276 174.600 0.074 0.000 1.101 405 S CA -0.722 57.532 58.200 0.089 0.000 0.950 405 S CB 1.187 64.449 63.200 0.103 0.000 1.056 405 S HN 0.342 nan 8.310 nan 0.000 0.481 406 E N 2.306 122.534 120.200 0.047 0.000 2.558 406 E HA 0.319 4.670 4.350 0.001 0.000 0.205 406 E C -0.105 176.504 176.600 0.016 0.000 1.006 406 E CA -0.387 56.028 56.400 0.025 0.000 0.961 406 E CB 0.348 30.051 29.700 0.006 0.000 1.044 406 E HN 0.598 nan 8.360 nan 0.000 0.465 407 E N 1.458 121.676 120.200 0.030 0.000 2.284 407 E HA 0.027 4.377 4.350 0.001 0.000 0.255 407 E C 0.171 176.788 176.600 0.028 0.000 1.052 407 E CA -0.341 56.072 56.400 0.022 0.000 0.904 407 E CB 0.687 30.402 29.700 0.025 0.000 1.217 407 E HN 0.160 nan 8.360 nan 0.000 0.438 408 D N -0.361 120.050 120.400 0.019 0.000 2.392 408 D HA -0.091 4.550 4.640 0.001 0.000 0.228 408 D C 0.170 176.493 176.300 0.039 0.000 1.003 408 D CA 0.479 54.490 54.000 0.019 0.000 0.917 408 D CB 0.121 40.924 40.800 0.005 0.000 0.890 408 D HN 0.093 nan 8.370 nan 0.000 0.532 409 S N -0.078 115.662 115.700 0.066 0.000 2.594 409 S HA 0.213 4.683 4.470 0.001 0.000 0.296 409 S C -0.729 173.988 174.600 0.196 0.000 1.124 409 S CA -0.833 57.445 58.200 0.129 0.000 1.011 409 S CB 1.271 64.536 63.200 0.108 0.000 1.016 409 S HN -0.066 nan 8.310 nan 0.000 0.485 410 Q N 3.000 122.954 119.800 0.256 0.000 2.352 410 Q HA 0.293 4.633 4.340 0.001 0.000 0.260 410 Q C 0.092 176.303 176.000 0.353 0.000 0.976 410 Q CA 0.310 56.285 55.803 0.287 0.000 0.881 410 Q CB 0.655 29.580 28.738 0.312 0.000 1.235 410 Q HN 0.700 nan 8.270 nan 0.000 0.419 411 E N 1.151 121.494 120.200 0.239 0.000 2.283 411 E HA 0.217 4.568 4.350 0.001 0.000 0.267 411 E C -0.291 176.346 176.600 0.063 0.000 1.045 411 E CA -0.516 55.965 56.400 0.135 0.000 0.884 411 E CB 0.880 30.627 29.700 0.079 0.000 1.106 411 E HN 0.489 nan 8.360 nan 0.000 0.408 412 H N -0.042 118.858 119.070 -0.282 0.000 2.703 412 H HA 0.143 4.700 4.556 0.001 0.000 0.377 412 H C 0.291 175.572 175.328 -0.078 0.000 1.392 412 H CA -0.111 55.707 56.048 -0.383 0.000 1.458 412 H CB 0.867 30.377 29.762 -0.420 0.000 1.529 412 H HN 0.472 nan 8.280 nan 0.000 0.619 413 T N -2.384 112.265 114.554 0.157 0.000 2.896 413 T HA 0.394 4.745 4.350 0.001 0.000 0.297 413 T C 0.689 175.537 174.700 0.247 0.000 1.108 413 T CA -0.632 61.570 62.100 0.170 0.000 1.004 413 T CB 1.648 70.602 68.868 0.142 0.000 1.159 413 T HN 0.631 nan 8.240 nan 0.000 0.499 414 G N 0.255 109.189 108.800 0.223 0.000 3.523 414 G HA2 0.340 4.300 3.960 0.001 0.000 0.270 414 G HA3 0.340 4.300 3.960 0.001 0.000 0.270 414 G C 0.387 175.391 174.900 0.175 0.000 1.134 414 G CA -0.256 44.998 45.100 0.256 0.000 0.825 414 G HN 0.856 nan 8.290 nan 0.000 0.534 415 S N 0.751 116.577 115.700 0.209 0.000 2.562 415 S HA 0.212 4.683 4.470 0.001 0.000 0.281 415 S C 0.985 175.741 174.600 0.260 0.000 1.333 415 S CA -0.561 57.740 58.200 0.169 0.000 1.052 415 S CB 0.386 63.673 63.200 0.144 0.000 0.884 415 S HN 0.624 nan 8.310 nan 0.000 0.506 416 Q N 2.781 122.681 119.800 0.168 0.000 2.428 416 Q HA 0.390 4.730 4.340 0.001 0.000 0.276 416 Q C -0.354 175.805 176.000 0.265 0.000 1.059 416 Q CA -0.302 55.638 55.803 0.228 0.000 0.923 416 Q CB 0.063 28.896 28.738 0.158 0.000 1.283 416 Q HN 0.543 nan 8.270 nan 0.000 0.447 417 L N -2.385 119.025 121.223 0.311 0.000 2.403 417 L HA 0.606 4.946 4.340 0.001 0.000 0.253 417 L C -0.410 176.500 176.870 0.066 0.000 1.045 417 L CA -1.415 53.528 54.840 0.170 0.000 0.845 417 L CB 1.562 43.704 42.059 0.137 0.000 1.447 417 L HN 0.718 nan 8.230 nan 0.000 0.411 418 R N 0.770 121.262 120.500 -0.012 0.000 2.679 418 R HA 0.517 4.858 4.340 0.001 0.000 0.268 418 R C -1.173 174.997 176.300 -0.217 0.000 1.044 418 R CA 0.029 56.083 56.100 -0.077 0.000 1.105 418 R CB 0.442 30.711 30.300 -0.051 0.000 0.989 418 R HN 0.845 nan 8.270 nan 0.000 0.447 419 I N 2.371 122.806 120.570 -0.225 0.000 2.571 419 I HA 0.482 4.653 4.170 0.001 0.000 0.289 419 I C -1.678 174.344 176.117 -0.158 0.000 1.115 419 I CA -0.141 60.969 61.300 -0.316 0.000 1.045 419 I CB 1.993 39.697 38.000 -0.493 0.000 1.238 419 I HN 0.735 nan 8.210 nan 0.000 0.424 420 A N 5.779 128.521 122.820 -0.130 0.000 2.414 420 A HA 1.017 5.337 4.320 0.001 0.000 0.306 420 A C -1.135 176.428 177.584 -0.035 0.000 1.054 420 A CA -0.066 51.937 52.037 -0.057 0.000 0.724 420 A CB 1.576 20.556 19.000 -0.034 0.000 1.267 420 A HN 1.223 nan 8.150 nan 0.000 0.418 421 A N 0.648 123.474 122.820 0.010 0.000 2.527 421 A HA 0.832 5.153 4.320 0.001 0.000 0.293 421 A C -1.680 175.970 177.584 0.111 0.000 1.117 421 A CA -0.476 51.584 52.037 0.037 0.000 0.723 421 A CB 1.357 20.362 19.000 0.008 0.000 1.313 421 A HN 1.880 nan 8.150 nan 0.000 0.411 422 Y N 0.164 120.462 120.300 -0.004 0.000 2.396 422 Y HA 0.589 5.139 4.550 0.001 0.000 0.332 422 Y C 0.158 176.065 175.900 0.012 0.000 1.034 422 Y CA 0.393 58.497 58.100 0.006 0.000 1.057 422 Y CB 1.423 39.889 38.460 0.010 0.000 1.220 422 Y HN 2.198 nan 8.280 nan 0.000 0.440 423 G N 4.683 113.000 108.800 -0.806 0.000 2.318 423 G HA2 -0.041 3.920 3.960 0.001 0.000 0.367 423 G HA3 -0.041 3.920 3.960 0.001 0.000 0.367 423 G C -3.225 171.520 174.900 -0.257 0.000 1.260 423 G CA -1.139 43.602 45.100 -0.597 0.000 1.055 423 G HN 0.508 nan 8.290 nan 0.000 0.484 424 P HA 0.309 nan 4.420 nan 0.000 0.267 424 P C 0.217 177.582 177.300 0.108 0.000 1.205 424 P CA 0.759 63.851 63.100 -0.013 0.000 0.765 424 P CB 0.034 31.775 31.700 0.069 0.000 0.828 425 H N 0.968 119.997 119.070 -0.069 0.000 3.080 425 H HA -0.226 4.330 4.556 0.001 0.000 0.254 425 H C 1.073 176.377 175.328 -0.040 0.000 1.179 425 H CA 0.699 56.721 56.048 -0.043 0.000 1.144 425 H CB -1.570 28.173 29.762 -0.032 0.000 1.261 425 H HN 0.559 nan 8.280 nan 0.000 0.333 426 A N 0.638 123.461 122.820 0.005 0.000 2.119 426 A HA 0.258 4.579 4.320 0.001 0.000 0.217 426 A C 2.483 180.071 177.584 0.006 0.000 1.153 426 A CA 1.291 53.328 52.037 -0.001 0.000 0.692 426 A CB -0.328 18.648 19.000 -0.040 0.000 0.799 426 A HN 0.541 nan 8.150 nan 0.000 0.458 427 A N 0.975 123.789 122.820 -0.010 0.000 2.024 427 A HA -0.188 4.133 4.320 0.001 0.000 0.220 427 A C 1.556 179.154 177.584 0.024 0.000 1.164 427 A CA 1.468 53.504 52.037 -0.002 0.000 0.643 427 A CB -0.593 18.393 19.000 -0.023 0.000 0.806 427 A HN 0.588 nan 8.150 nan 0.000 0.451 428 N N 0.237 118.964 118.700 0.045 0.000 2.626 428 N HA -0.057 4.683 4.740 0.001 0.000 0.193 428 N C 1.221 176.774 175.510 0.071 0.000 1.213 428 N CA 1.331 54.422 53.050 0.068 0.000 0.914 428 N CB 0.207 38.754 38.487 0.099 0.000 0.994 428 N HN 0.630 nan 8.380 nan 0.000 0.447 429 V N -3.516 116.428 119.914 0.050 0.000 3.605 429 V HA 0.234 4.355 4.120 0.001 0.000 0.284 429 V C 0.761 176.875 176.094 0.033 0.000 1.386 429 V CA -0.173 62.152 62.300 0.042 0.000 1.053 429 V CB -0.016 31.812 31.823 0.007 0.000 0.857 429 V HN -0.218 nan 8.190 nan 0.000 0.436 430 V N 2.764 122.698 119.914 0.033 0.000 2.775 430 V HA 0.733 4.854 4.120 0.001 0.000 0.299 430 V C 1.227 177.346 176.094 0.042 0.000 1.062 430 V CA 0.928 63.246 62.300 0.031 0.000 1.063 430 V CB -0.079 31.758 31.823 0.025 0.000 0.994 430 V HN 1.100 nan 8.190 nan 0.000 0.483 431 G N 3.162 111.987 108.800 0.043 0.000 2.681 431 G HA2 -0.098 3.862 3.960 0.001 0.000 0.220 431 G HA3 -0.098 3.862 3.960 0.001 0.000 0.220 431 G C -0.894 174.048 174.900 0.069 0.000 1.353 431 G CA -0.154 44.976 45.100 0.050 0.000 0.872 431 G HN 1.139 nan 8.290 nan 0.000 0.557 432 L N 1.451 122.719 121.223 0.075 0.000 2.319 432 L HA 0.731 5.072 4.340 0.001 0.000 0.280 432 L C 1.102 178.040 176.870 0.113 0.000 1.099 432 L CA 1.224 56.123 54.840 0.099 0.000 0.828 432 L CB 1.005 43.115 42.059 0.086 0.000 1.150 432 L HN 1.612 nan 8.230 nan 0.000 0.442 433 T N 0.786 115.434 114.554 0.158 0.000 2.778 433 T HA 0.466 4.816 4.350 0.001 0.000 0.293 433 T C -1.139 173.667 174.700 0.177 0.000 1.144 433 T CA -0.911 61.288 62.100 0.165 0.000 1.010 433 T CB 1.538 70.517 68.868 0.185 0.000 1.325 433 T HN 0.642 nan 8.240 nan 0.000 0.515 434 D N -0.430 120.044 120.400 0.123 0.000 2.342 434 D HA 0.232 4.872 4.640 0.001 0.000 0.243 434 D C 0.839 177.110 176.300 -0.048 0.000 1.019 434 D CA -0.483 53.512 54.000 -0.009 0.000 0.864 434 D CB 2.627 43.409 40.800 -0.031 0.000 1.315 434 D HN 0.741 nan 8.370 nan 0.000 0.468 435 Q N 0.775 120.350 119.800 -0.376 0.000 2.242 435 Q HA -0.232 4.108 4.340 0.001 0.000 0.211 435 Q C 1.708 177.749 176.000 0.068 0.000 0.992 435 Q CA 2.642 58.244 55.803 -0.336 0.000 0.889 435 Q CB 0.056 28.562 28.738 -0.386 0.000 0.913 435 Q HN 0.685 nan 8.270 nan 0.000 0.422 436 T N -2.769 111.814 114.554 0.050 0.000 2.985 436 T HA -0.096 4.254 4.350 0.001 0.000 0.266 436 T C 1.296 176.219 174.700 0.372 0.000 1.076 436 T CA 1.040 63.248 62.100 0.181 0.000 1.135 436 T CB -0.180 68.761 68.868 0.122 0.000 0.890 436 T HN 0.230 nan 8.240 nan 0.000 0.480 437 D N 1.101 121.676 120.400 0.293 0.000 2.182 437 D HA -0.071 4.569 4.640 0.001 0.000 0.201 437 D C 1.974 178.482 176.300 0.347 0.000 0.986 437 D CA 0.831 55.028 54.000 0.328 0.000 0.847 437 D CB -0.164 40.763 40.800 0.211 0.000 0.942 437 D HN 0.266 nan 8.370 nan 0.000 0.467 438 L N 0.579 121.996 121.223 0.323 0.000 2.042 438 L HA -0.180 4.160 4.340 0.001 0.000 0.210 438 L C 2.134 179.145 176.870 0.235 0.000 1.076 438 L CA 1.401 56.409 54.840 0.280 0.000 0.749 438 L CB -0.879 41.385 42.059 0.342 0.000 0.893 438 L HN -0.026 nan 8.230 nan 0.000 0.432 439 F N -0.931 119.094 119.950 0.124 0.000 2.126 439 F HA -0.301 4.226 4.527 0.001 0.000 0.299 439 F C 2.009 177.678 175.800 -0.218 0.000 1.096 439 F CA 1.774 59.727 58.000 -0.078 0.000 1.255 439 F CB -0.524 38.328 39.000 -0.247 0.000 0.997 439 F HN 0.166 nan 8.300 nan 0.000 0.479 440 Y N 0.182 120.578 120.300 0.160 0.000 2.314 440 Y HA -0.131 4.420 4.550 0.001 0.000 0.293 440 Y C 2.617 178.483 175.900 -0.056 0.000 1.129 440 Y CA 1.597 59.716 58.100 0.032 0.000 1.201 440 Y CB -1.167 37.387 38.460 0.157 0.000 0.999 440 Y HN 0.006 nan 8.280 nan 0.000 0.541 441 T N 0.091 114.710 114.554 0.108 0.000 2.737 441 T HA -0.192 4.158 4.350 0.001 0.000 0.265 441 T C 1.926 176.586 174.700 -0.067 0.000 1.038 441 T CA 1.637 63.769 62.100 0.053 0.000 1.144 441 T CB -0.314 68.610 68.868 0.093 0.000 0.866 441 T HN 0.273 nan 8.240 nan 0.000 0.434 442 M N 0.862 120.397 119.600 -0.109 0.000 2.067 442 M HA -0.078 4.403 4.480 0.001 0.000 0.260 442 M C 2.468 178.617 176.300 -0.252 0.000 1.069 442 M CA 1.574 56.784 55.300 -0.150 0.000 1.117 442 M CB -0.418 32.111 32.600 -0.118 0.000 1.334 442 M HN 0.089 nan 8.290 nan 0.000 0.407 443 K N 0.742 120.905 120.400 -0.395 0.000 2.074 443 K HA -0.182 4.139 4.320 0.001 0.000 0.209 443 K C 1.898 178.354 176.600 -0.241 0.000 1.048 443 K CA 1.721 57.769 56.287 -0.399 0.000 0.926 443 K CB -0.108 32.034 32.500 -0.598 0.000 0.713 443 K HN 0.317 nan 8.250 nan 0.000 0.444 444 A N 0.619 123.323 122.820 -0.194 0.000 1.968 444 A HA 0.039 4.360 4.320 0.001 0.000 0.217 444 A C 2.217 179.602 177.584 -0.331 0.000 1.169 444 A CA 1.414 53.353 52.037 -0.164 0.000 0.638 444 A CB -0.461 18.498 19.000 -0.067 0.000 0.812 444 A HN 0.478 nan 8.150 nan 0.000 0.446 445 A N 0.006 122.560 122.820 -0.443 0.000 1.855 445 A HA 0.024 4.345 4.320 0.001 0.000 0.215 445 A C 1.985 179.374 177.584 -0.324 0.000 1.191 445 A CA 1.331 52.975 52.037 -0.654 0.000 0.613 445 A CB -0.590 18.140 19.000 -0.450 0.000 0.829 445 A HN 0.435 nan 8.150 nan 0.000 0.442 446 L N -0.730 120.366 121.223 -0.213 0.000 2.551 446 L HA 0.066 4.406 4.340 0.001 0.000 0.228 446 L C 1.609 178.412 176.870 -0.112 0.000 1.153 446 L CA 0.538 55.298 54.840 -0.134 0.000 0.851 446 L CB -0.641 41.350 42.059 -0.113 0.000 0.959 446 L HN 0.637 nan 8.230 nan 0.000 0.451 447 G N 0.756 109.478 108.800 -0.130 0.000 2.221 447 G HA2 -0.270 3.691 3.960 0.001 0.000 0.265 447 G HA3 -0.270 3.691 3.960 0.001 0.000 0.265 447 G C 0.238 175.097 174.900 -0.068 0.000 1.041 447 G CA -0.047 45.004 45.100 -0.083 0.000 0.807 447 G HN 0.236 nan 8.290 nan 0.000 0.502 448 L N -0.596 120.571 121.223 -0.094 0.000 2.479 448 L HA 0.592 4.933 4.340 0.001 0.000 0.248 448 L C 1.028 177.869 176.870 -0.049 0.000 1.205 448 L CA -0.222 54.571 54.840 -0.079 0.000 0.817 448 L CB 0.508 42.492 42.059 -0.125 0.000 1.162 448 L HN 0.424 nan 8.230 nan 0.000 0.486 449 K N 0.000 120.385 120.400 -0.025 0.000 2.780 449 K HA 0.000 4.321 4.320 0.001 0.000 0.191 449 K CA 0.000 56.291 56.287 0.006 0.000 0.838 449 K CB 0.000 32.507 32.500 0.011 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543