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 3bdh_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS 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 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 1 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 2 P HA 0.501 nan 4.420 nan 0.000 0.275 2 P C -0.166 177.137 177.300 0.004 0.000 1.266 2 P CA -0.583 62.517 63.100 0.000 0.000 0.793 2 P CB 0.550 32.252 31.700 0.003 0.000 1.074 3 E N -0.049 120.161 120.200 0.018 0.000 2.354 3 E HA 0.192 4.633 4.350 0.151 0.000 0.269 3 E C -0.087 176.553 176.600 0.065 0.000 1.036 3 E CA -0.322 56.103 56.400 0.041 0.000 0.876 3 E CB 0.388 30.123 29.700 0.058 0.000 1.009 3 E HN 0.358 nan 8.360 nan 0.000 0.416 4 M N 4.372 124.016 119.600 0.074 0.000 2.260 4 M HA 0.048 4.618 4.480 0.151 0.000 0.348 4 M C -1.942 174.524 176.300 0.277 0.000 1.342 4 M CA -1.125 54.233 55.300 0.098 0.000 1.040 4 M CB 0.030 32.588 32.600 -0.070 0.000 1.810 4 M HN 0.228 nan 8.290 nan 0.000 0.453 5 P HA 0.207 nan 4.420 nan 0.000 0.278 5 P C -0.932 176.472 177.300 0.173 0.000 1.238 5 P CA -0.458 62.735 63.100 0.154 0.000 0.794 5 P CB 0.725 32.476 31.700 0.085 0.000 0.955 6 V N 1.566 121.473 119.914 -0.013 0.000 2.612 6 V HA 0.413 4.623 4.120 0.151 0.000 0.301 6 V C 0.054 176.151 176.094 0.004 0.000 1.046 6 V CA -1.116 61.113 62.300 -0.118 0.000 0.946 6 V CB 0.916 32.535 31.823 -0.340 0.000 1.003 6 V HN 0.282 nan 8.190 nan 0.000 0.459 7 L N 4.028 125.289 121.223 0.064 0.000 2.530 7 L HA 0.259 4.690 4.340 0.151 0.000 0.273 7 L C 1.457 178.417 176.870 0.149 0.000 1.141 7 L CA 0.016 54.918 54.840 0.104 0.000 0.905 7 L CB 0.291 42.453 42.059 0.171 0.000 1.202 7 L HN 0.791 nan 8.230 nan 0.000 0.473 8 E N 2.056 122.270 120.200 0.023 0.000 2.170 8 E HA -0.038 4.403 4.350 0.151 0.000 0.191 8 E C 0.233 176.787 176.600 -0.077 0.000 0.981 8 E CA 0.628 57.048 56.400 0.033 0.000 0.830 8 E CB 0.109 29.805 29.700 -0.008 0.000 0.775 8 E HN 0.547 nan 8.360 nan 0.000 0.470 9 N N 0.083 118.537 118.700 -0.411 0.000 2.875 9 N HA 0.080 4.911 4.740 0.151 0.000 0.253 9 N C -0.970 174.012 175.510 -0.880 0.000 1.296 9 N CA -0.087 52.519 53.050 -0.740 0.000 0.816 9 N CB 0.631 38.936 38.487 -0.303 0.000 1.504 9 N HN -0.154 nan 8.380 nan 0.000 0.582 10 R N 1.229 120.752 120.500 -1.629 0.000 2.696 10 R HA 0.412 4.843 4.340 0.151 0.000 0.355 10 R C 0.211 176.279 176.300 -0.386 0.000 1.138 10 R CA -0.413 55.250 56.100 -0.729 0.000 1.059 10 R CB 0.681 30.766 30.300 -0.357 0.000 1.380 10 R HN 0.474 nan 8.270 nan 0.000 0.578 11 A N 0.998 123.605 122.820 -0.355 0.000 2.386 11 A HA 0.484 4.895 4.320 0.151 0.000 0.246 11 A C 0.484 178.019 177.584 -0.081 0.000 1.089 11 A CA -0.236 51.754 52.037 -0.079 0.000 0.790 11 A CB 0.267 19.245 19.000 -0.037 0.000 1.042 11 A HN 0.424 nan 8.150 nan 0.000 0.497 12 A N 0.463 123.260 122.820 -0.038 0.000 2.567 12 A HA 0.249 4.660 4.320 0.151 0.000 0.240 12 A C 0.919 178.474 177.584 -0.047 0.000 1.053 12 A CA 0.062 52.076 52.037 -0.037 0.000 0.755 12 A CB 0.067 19.053 19.000 -0.024 0.000 0.978 12 A HN 0.778 nan 8.150 nan 0.000 0.507 13 Q N 1.345 121.116 119.800 -0.049 0.000 2.424 13 Q HA 0.135 4.566 4.340 0.151 0.000 0.204 13 Q C 0.999 176.976 176.000 -0.038 0.000 0.933 13 Q CA 1.084 56.856 55.803 -0.052 0.000 0.929 13 Q CB 0.531 29.236 28.738 -0.054 0.000 1.037 13 Q HN 0.939 nan 8.270 nan 0.000 0.511 14 G N -0.148 108.633 108.800 -0.031 0.000 3.039 14 G HA2 0.126 4.177 3.960 0.151 0.000 0.202 14 G HA3 0.126 4.177 3.960 0.151 0.000 0.202 14 G C -1.525 173.362 174.900 -0.021 0.000 1.151 14 G CA -0.446 44.639 45.100 -0.024 0.000 0.836 14 G HN 0.032 nan 8.290 nan 0.000 0.598 15 D N 1.036 121.425 120.400 -0.018 0.000 2.339 15 D HA 0.159 4.890 4.640 0.151 0.000 0.241 15 D C 1.932 178.223 176.300 -0.015 0.000 1.183 15 D CA -0.639 53.351 54.000 -0.016 0.000 0.859 15 D CB 0.691 41.482 40.800 -0.014 0.000 1.067 15 D HN 0.430 nan 8.370 nan 0.000 0.484 16 I N 1.481 122.042 120.570 -0.015 0.000 2.700 16 I HA -0.141 4.120 4.170 0.151 0.000 0.261 16 I C 1.445 177.555 176.117 -0.012 0.000 1.219 16 I CA 1.219 62.510 61.300 -0.014 0.000 1.463 16 I CB -0.628 37.364 38.000 -0.014 0.000 1.092 16 I HN 0.331 nan 8.210 nan 0.000 0.452 17 T N -1.189 113.358 114.554 -0.012 0.000 3.113 17 T HA 0.464 4.904 4.350 0.151 0.000 0.256 17 T C 0.805 175.499 174.700 -0.009 0.000 1.131 17 T CA 0.187 62.281 62.100 -0.010 0.000 1.074 17 T CB -0.202 68.660 68.868 -0.010 0.000 0.944 17 T HN 0.436 nan 8.240 nan 0.000 0.516 18 A N 2.000 124.813 122.820 -0.010 0.000 2.294 18 A HA 0.733 5.144 4.320 0.151 0.000 0.330 18 A C -2.697 174.881 177.584 -0.010 0.000 1.133 18 A CA -2.235 49.797 52.037 -0.010 0.000 0.836 18 A CB 0.379 19.373 19.000 -0.011 0.000 1.190 18 A HN 0.197 nan 8.150 nan 0.000 0.492 19 P HA 0.237 nan 4.420 nan 0.000 0.261 19 P C 1.022 178.316 177.300 -0.010 0.000 1.183 19 P CA 2.019 65.114 63.100 -0.008 0.000 0.761 19 P CB 0.481 32.176 31.700 -0.008 0.000 0.785 20 G N 3.002 111.795 108.800 -0.010 0.000 2.212 20 G HA2 -0.306 3.745 3.960 0.151 0.000 0.266 20 G HA3 -0.306 3.745 3.960 0.151 0.000 0.266 20 G C 1.284 176.174 174.900 -0.016 0.000 0.978 20 G CA 0.387 45.480 45.100 -0.013 0.000 0.632 20 G HN 0.745 nan 8.290 nan 0.000 0.537 21 G N 0.285 109.076 108.800 -0.015 0.000 2.443 21 G HA2 0.302 4.353 3.960 0.151 0.000 0.219 21 G HA3 0.302 4.353 3.960 0.151 0.000 0.219 21 G C 1.609 176.498 174.900 -0.019 0.000 1.131 21 G CA 1.930 47.020 45.100 -0.017 0.000 0.775 21 G HN 1.598 nan 8.290 nan 0.000 0.547 22 A N -0.001 122.809 122.820 -0.016 0.000 2.275 22 A HA 0.391 4.802 4.320 0.151 0.000 0.212 22 A C 1.256 178.830 177.584 -0.017 0.000 1.201 22 A CA -0.465 51.563 52.037 -0.015 0.000 0.843 22 A CB -0.003 18.991 19.000 -0.010 0.000 0.873 22 A HN 0.309 nan 8.150 nan 0.000 0.492 23 R N 0.126 120.614 120.500 -0.020 0.000 2.585 23 R HA 0.118 4.548 4.340 0.151 0.000 0.275 23 R C 0.641 176.920 176.300 -0.035 0.000 1.018 23 R CA 0.207 56.294 56.100 -0.023 0.000 1.072 23 R CB 0.353 30.639 30.300 -0.024 0.000 0.953 23 R HN 0.376 nan 8.270 nan 0.000 0.419 24 R N 1.938 122.417 120.500 -0.035 0.000 2.265 24 R HA 0.170 4.601 4.340 0.151 0.000 0.194 24 R C 0.168 176.422 176.300 -0.075 0.000 0.931 24 R CA 0.318 56.383 56.100 -0.059 0.000 1.032 24 R CB 0.268 30.547 30.300 -0.036 0.000 0.980 24 R HN 0.388 nan 8.270 nan 0.000 0.497 25 L N 0.280 121.473 121.223 -0.050 0.000 2.331 25 L HA 0.292 4.723 4.340 0.151 0.000 0.275 25 L C 1.218 178.061 176.870 -0.044 0.000 1.022 25 L CA -0.403 54.409 54.840 -0.047 0.000 0.812 25 L CB 1.912 43.955 42.059 -0.027 0.000 1.257 25 L HN 0.034 nan 8.230 nan 0.000 0.435 26 T N -2.717 111.810 114.554 -0.045 0.000 3.023 26 T HA 0.461 4.902 4.350 0.151 0.000 0.253 26 T C 0.527 175.211 174.700 -0.027 0.000 1.038 26 T CA 0.209 62.286 62.100 -0.037 0.000 0.962 26 T CB 0.608 69.450 68.868 -0.043 0.000 1.018 26 T HN 0.814 nan 8.240 nan 0.000 0.521 27 G N 0.392 109.178 108.800 -0.023 0.000 2.340 27 G HA2 0.392 4.443 3.960 0.151 0.000 0.299 27 G HA3 0.392 4.443 3.960 0.151 0.000 0.299 27 G C -2.103 172.789 174.900 -0.012 0.000 1.291 27 G CA -0.832 44.258 45.100 -0.016 0.000 0.841 27 G HN 0.178 nan 8.290 nan 0.000 0.500 28 D N -0.527 119.868 120.400 -0.009 0.000 2.443 28 D HA 0.334 5.065 4.640 0.151 0.000 0.239 28 D C 1.040 177.338 176.300 -0.004 0.000 1.136 28 D CA 0.266 54.263 54.000 -0.005 0.000 0.879 28 D CB 0.863 41.661 40.800 -0.004 0.000 1.195 28 D HN 0.197 nan 8.370 nan 0.000 0.443 29 Q N 1.782 121.582 119.800 -0.000 0.000 2.247 29 Q HA 0.043 4.474 4.340 0.151 0.000 0.211 29 Q C 1.455 177.458 176.000 0.006 0.000 0.861 29 Q CA 0.163 55.968 55.803 0.003 0.000 0.949 29 Q CB 0.571 29.313 28.738 0.007 0.000 1.115 29 Q HN 0.556 nan 8.270 nan 0.000 0.507 30 T N 1.058 115.615 114.554 0.004 0.000 2.708 30 T HA -0.149 4.292 4.350 0.151 0.000 0.266 30 T C 1.875 176.577 174.700 0.003 0.000 1.037 30 T CA 1.597 63.699 62.100 0.004 0.000 1.146 30 T CB -0.040 68.829 68.868 0.002 0.000 0.865 30 T HN 0.392 nan 8.240 nan 0.000 0.435 31 A N 1.568 124.389 122.820 0.002 0.000 1.877 31 A HA 0.146 4.557 4.320 0.151 0.000 0.216 31 A C 2.689 180.275 177.584 0.004 0.000 1.186 31 A CA 1.899 53.937 52.037 0.001 0.000 0.620 31 A CB -1.221 17.779 19.000 -0.000 0.000 0.822 31 A HN 0.511 nan 8.150 nan 0.000 0.443 32 A N -0.299 122.525 122.820 0.008 0.000 1.908 32 A HA -0.099 4.312 4.320 0.151 0.000 0.218 32 A C 2.199 179.795 177.584 0.020 0.000 1.181 32 A CA 1.619 53.666 52.037 0.016 0.000 0.627 32 A CB -0.597 18.414 19.000 0.017 0.000 0.818 32 A HN 0.481 nan 8.150 nan 0.000 0.445 33 L N -1.489 119.743 121.223 0.016 0.000 2.056 33 L HA -0.152 4.279 4.340 0.151 0.000 0.207 33 L C 2.875 179.746 176.870 0.003 0.000 1.078 33 L CA 1.395 56.243 54.840 0.014 0.000 0.749 33 L CB -0.497 41.570 42.059 0.013 0.000 0.901 33 L HN 0.379 nan 8.230 nan 0.000 0.433 34 R N 0.027 120.527 120.500 -0.000 0.000 2.105 34 R HA -0.168 4.263 4.340 0.151 0.000 0.239 34 R C 1.613 177.905 176.300 -0.013 0.000 1.135 34 R CA 1.469 57.564 56.100 -0.008 0.000 0.967 34 R CB -0.258 30.038 30.300 -0.007 0.000 0.861 34 R HN 0.336 nan 8.270 nan 0.000 0.442 35 D N -0.495 119.902 120.400 -0.005 0.000 2.348 35 D HA -0.028 4.703 4.640 0.151 0.000 0.216 35 D C 1.098 177.391 176.300 -0.011 0.000 0.970 35 D CA 0.885 54.882 54.000 -0.006 0.000 0.889 35 D CB 0.163 40.966 40.800 0.006 0.000 0.912 35 D HN 0.040 nan 8.370 nan 0.000 0.524 36 S N -0.385 115.310 115.700 -0.009 0.000 2.548 36 S HA 0.166 4.727 4.470 0.151 0.000 0.215 36 S C 0.799 175.359 174.600 -0.067 0.000 0.976 36 S CA -0.124 58.065 58.200 -0.018 0.000 0.908 36 S CB 0.578 63.791 63.200 0.022 0.000 0.781 36 S HN 0.164 nan 8.310 nan 0.000 0.519 37 L N 1.608 122.793 121.223 -0.064 0.000 2.280 37 L HA 0.578 5.009 4.340 0.151 0.000 0.287 37 L C -0.148 176.657 176.870 -0.109 0.000 1.023 37 L CA -0.293 54.498 54.840 -0.082 0.000 0.819 37 L CB 1.622 43.647 42.059 -0.055 0.000 1.212 37 L HN -0.026 nan 8.230 nan 0.000 0.420 38 S N 1.019 116.624 115.700 -0.158 0.000 2.546 38 S HA 0.361 4.921 4.470 0.151 0.000 0.272 38 S C -0.600 173.807 174.600 -0.322 0.000 1.140 38 S CA -0.749 57.338 58.200 -0.189 0.000 0.920 38 S CB 1.380 64.476 63.200 -0.173 0.000 1.083 38 S HN 0.720 nan 8.310 nan 0.000 0.476 39 D N 2.754 122.954 120.400 -0.332 0.000 2.501 39 D HA 0.124 4.854 4.640 0.151 0.000 0.226 39 D C 0.412 176.498 176.300 -0.356 0.000 1.198 39 D CA -0.400 53.243 54.000 -0.594 0.000 0.830 39 D CB -0.157 40.450 40.800 -0.322 0.000 1.014 39 D HN 0.657 nan 8.370 nan 0.000 0.496 40 K N 0.217 120.489 120.400 -0.214 0.000 2.336 40 K HA 0.240 4.651 4.320 0.151 0.000 0.262 40 K C -2.429 174.198 176.600 0.045 0.000 0.992 40 K CA -1.173 55.075 56.287 -0.065 0.000 0.927 40 K CB -0.216 32.245 32.500 -0.065 0.000 0.956 40 K HN -0.196 nan 8.250 nan 0.000 0.495 41 P HA -0.050 nan 4.420 nan 0.000 0.266 41 P C -1.121 176.229 177.300 0.084 0.000 1.195 41 P CA 0.082 63.254 63.100 0.119 0.000 0.768 41 P CB 0.751 32.479 31.700 0.046 0.000 0.838 42 A N 3.326 126.204 122.820 0.096 0.000 2.354 42 A HA 0.137 4.548 4.320 0.151 0.000 0.281 42 A C 1.445 179.018 177.584 -0.020 0.000 1.174 42 A CA -0.272 51.781 52.037 0.026 0.000 0.828 42 A CB -0.104 18.909 19.000 0.022 0.000 1.099 42 A HN 0.622 nan 8.150 nan 0.000 0.516 43 K N 2.289 122.665 120.400 -0.040 0.000 2.062 43 K HA -0.047 4.364 4.320 0.151 0.000 0.205 43 K C -0.083 176.445 176.600 -0.121 0.000 1.051 43 K CA 1.090 57.346 56.287 -0.051 0.000 0.941 43 K CB -0.023 32.458 32.500 -0.032 0.000 0.719 43 K HN 0.793 nan 8.250 nan 0.000 0.440 44 N N 0.214 118.794 118.700 -0.200 0.000 2.240 44 N HA 0.344 5.175 4.740 0.151 0.000 0.302 44 N C -1.145 174.198 175.510 -0.278 0.000 1.106 44 N CA -0.509 52.268 53.050 -0.454 0.000 0.778 44 N CB 2.105 40.060 38.487 -0.888 0.000 1.431 44 N HN 0.008 nan 8.380 nan 0.000 0.479 45 I N 1.500 121.915 120.570 -0.259 0.000 2.545 45 I HA 0.472 4.733 4.170 0.151 0.000 0.292 45 I C -0.541 175.466 176.117 -0.183 0.000 1.040 45 I CA -0.686 60.548 61.300 -0.110 0.000 1.068 45 I CB 2.065 40.111 38.000 0.077 0.000 1.251 45 I HN 0.268 nan 8.210 nan 0.000 0.424 46 I N 6.656 127.162 120.570 -0.107 0.000 2.410 46 I HA 0.297 4.558 4.170 0.151 0.000 0.286 46 I C -1.010 175.028 176.117 -0.133 0.000 1.009 46 I CA -0.659 60.572 61.300 -0.114 0.000 1.111 46 I CB 1.951 39.958 38.000 0.012 0.000 1.262 46 I HN 0.284 nan 8.210 nan 0.000 0.443 47 L N 8.454 129.543 121.223 -0.223 0.000 2.280 47 L HA 0.585 5.016 4.340 0.151 0.000 0.287 47 L C -1.268 175.496 176.870 -0.177 0.000 1.023 47 L CA -0.170 54.564 54.840 -0.176 0.000 0.819 47 L CB 1.084 43.056 42.059 -0.144 0.000 1.212 47 L HN 0.421 nan 8.230 nan 0.000 0.420 48 L N 6.558 127.682 121.223 -0.165 0.000 2.296 48 L HA 0.546 4.977 4.340 0.151 0.000 0.286 48 L C -0.584 176.173 176.870 -0.187 0.000 1.023 48 L CA -0.199 54.549 54.840 -0.152 0.000 0.812 48 L CB 1.544 43.527 42.059 -0.127 0.000 1.223 48 L HN 0.427 nan 8.230 nan 0.000 0.421 49 I N 2.564 123.034 120.570 -0.165 0.000 2.389 49 I HA 0.409 4.670 4.170 0.151 0.000 0.288 49 I C 0.601 176.661 176.117 -0.096 0.000 0.999 49 I CA -0.371 60.825 61.300 -0.174 0.000 1.129 49 I CB 1.593 39.492 38.000 -0.168 0.000 1.288 49 I HN 0.636 nan 8.210 nan 0.000 0.444 50 G N 4.621 113.364 108.800 -0.095 0.000 2.356 50 G HA2 0.180 4.231 3.960 0.151 0.000 0.312 50 G HA3 0.180 4.231 3.960 0.151 0.000 0.312 50 G C -0.183 174.697 174.900 -0.033 0.000 1.096 50 G CA -0.315 44.742 45.100 -0.071 0.000 0.950 50 G HN 0.620 nan 8.290 nan 0.000 0.428 51 D N 2.156 122.555 120.400 -0.002 0.000 2.451 51 D HA 0.281 5.012 4.640 0.151 0.000 0.254 51 D C 1.558 177.781 176.300 -0.129 0.000 1.204 51 D CA 1.335 55.350 54.000 0.025 0.000 0.896 51 D CB 0.394 41.240 40.800 0.076 0.000 1.136 51 D HN 0.876 nan 8.370 nan 0.000 0.499 52 G N 4.135 112.833 108.800 -0.170 0.000 2.162 52 G HA2 -0.325 3.725 3.960 0.151 0.000 0.260 52 G HA3 -0.325 3.725 3.960 0.151 0.000 0.260 52 G C 0.778 175.532 174.900 -0.244 0.000 0.976 52 G CA 0.398 45.183 45.100 -0.526 0.000 0.655 52 G HN 0.593 nan 8.290 nan 0.000 0.533 53 M N 2.216 121.759 119.600 -0.095 0.000 3.706 53 M HA 0.410 4.981 4.480 0.151 0.000 0.204 53 M C 1.231 177.535 176.300 0.006 0.000 1.455 53 M CA 0.553 55.834 55.300 -0.032 0.000 1.659 53 M CB -0.802 31.765 32.600 -0.055 0.000 1.076 53 M HN 0.297 nan 8.290 nan 0.000 0.577 54 G N 0.549 109.370 108.800 0.036 0.000 2.588 54 G HA2 0.057 4.108 3.960 0.151 0.000 0.278 54 G HA3 0.057 4.108 3.960 0.151 0.000 0.278 54 G C 0.340 175.282 174.900 0.069 0.000 1.307 54 G CA -0.410 44.735 45.100 0.074 0.000 1.016 54 G HN 0.563 nan 8.290 nan 0.000 0.503 55 D N -0.774 119.673 120.400 0.079 0.000 2.144 55 D HA -0.150 4.581 4.640 0.151 0.000 0.199 55 D C 2.502 178.846 176.300 0.072 0.000 0.984 55 D CA 1.591 55.635 54.000 0.073 0.000 0.834 55 D CB 0.079 40.923 40.800 0.073 0.000 0.955 55 D HN 0.285 nan 8.370 nan 0.000 0.465 56 S N 0.563 116.304 115.700 0.067 0.000 2.356 56 S HA -0.211 4.350 4.470 0.151 0.000 0.223 56 S C 1.888 176.526 174.600 0.064 0.000 1.032 56 S CA 1.528 59.760 58.200 0.054 0.000 1.005 56 S CB -0.017 63.203 63.200 0.034 0.000 0.867 56 S HN 0.260 nan 8.310 nan 0.000 0.449 57 E N 0.323 120.569 120.200 0.076 0.000 2.051 57 E HA -0.130 4.311 4.350 0.151 0.000 0.192 57 E C 1.993 178.661 176.600 0.115 0.000 0.991 57 E CA 1.532 57.988 56.400 0.094 0.000 0.799 57 E CB -0.309 29.456 29.700 0.109 0.000 0.748 57 E HN 0.649 nan 8.360 nan 0.000 0.449 58 I N 0.771 121.407 120.570 0.110 0.000 2.163 58 I HA -0.309 3.952 4.170 0.151 0.000 0.243 58 I C 2.444 178.699 176.117 0.230 0.000 1.085 58 I CA 1.680 63.084 61.300 0.173 0.000 1.347 58 I CB -0.537 37.543 38.000 0.134 0.000 1.044 58 I HN 0.209 nan 8.210 nan 0.000 0.408 59 T N 0.730 115.370 114.554 0.143 0.000 2.708 59 T HA -0.164 4.277 4.350 0.151 0.000 0.266 59 T C 2.068 176.837 174.700 0.115 0.000 1.037 59 T CA 1.462 63.627 62.100 0.110 0.000 1.146 59 T CB -0.397 68.516 68.868 0.074 0.000 0.865 59 T HN 0.491 nan 8.240 nan 0.000 0.435 60 A N 1.473 124.364 122.820 0.119 0.000 1.902 60 A HA 0.163 4.574 4.320 0.151 0.000 0.217 60 A C 2.644 180.348 177.584 0.199 0.000 1.181 60 A CA 1.852 53.965 52.037 0.127 0.000 0.623 60 A CB -1.105 17.949 19.000 0.090 0.000 0.818 60 A HN 0.514 nan 8.150 nan 0.000 0.443 61 A N -0.591 122.376 122.820 0.246 0.000 1.898 61 A HA -0.106 4.304 4.320 0.151 0.000 0.216 61 A C 2.252 180.064 177.584 0.381 0.000 1.181 61 A CA 1.550 53.806 52.037 0.364 0.000 0.620 61 A CB -0.491 18.730 19.000 0.367 0.000 0.819 61 A HN 0.535 nan 8.150 nan 0.000 0.442 62 R N -0.130 120.494 120.500 0.207 0.000 2.080 62 R HA -0.191 4.240 4.340 0.151 0.000 0.236 62 R C 1.903 178.143 176.300 -0.101 0.000 1.137 62 R CA 1.875 57.800 56.100 -0.293 0.000 0.943 62 R CB -0.388 29.736 30.300 -0.294 0.000 0.846 62 R HN 0.523 nan 8.270 nan 0.000 0.431 63 N N 0.046 118.759 118.700 0.022 0.000 2.037 63 N HA -0.255 4.575 4.740 0.151 0.000 0.196 63 N C 1.551 177.101 175.510 0.067 0.000 1.034 63 N CA 1.753 54.828 53.050 0.041 0.000 0.861 63 N CB -0.807 37.725 38.487 0.075 0.000 1.039 63 N HN 0.340 nan 8.380 nan 0.000 0.427 64 Y N 0.780 121.117 120.300 0.063 0.000 2.133 64 Y HA -0.072 4.568 4.550 0.151 0.000 0.287 64 Y C 2.260 178.221 175.900 0.102 0.000 1.134 64 Y CA 2.118 60.275 58.100 0.095 0.000 1.133 64 Y CB -0.336 38.224 38.460 0.167 0.000 0.987 64 Y HN 0.097 nan 8.280 nan 0.000 0.502 65 A N -0.850 122.126 122.820 0.259 0.000 2.030 65 A HA 0.037 4.448 4.320 0.151 0.000 0.215 65 A C 1.728 179.331 177.584 0.030 0.000 1.164 65 A CA 1.331 53.512 52.037 0.241 0.000 0.697 65 A CB -0.091 19.219 19.000 0.518 0.000 0.827 65 A HN 0.473 nan 8.150 nan 0.000 0.457 66 E N -1.256 118.895 120.200 -0.082 0.000 2.514 66 E HA 0.322 4.763 4.350 0.151 0.000 0.215 66 E C 0.743 177.277 176.600 -0.110 0.000 0.946 66 E CA 0.677 56.995 56.400 -0.136 0.000 1.038 66 E CB 0.582 30.096 29.700 -0.310 0.000 1.069 66 E HN 0.690 nan 8.360 nan 0.000 0.503 67 G N 1.113 109.852 108.800 -0.100 0.000 2.712 67 G HA2 -0.154 3.897 3.960 0.151 0.000 0.686 67 G HA3 -0.154 3.897 3.960 0.151 0.000 0.686 67 G C 0.823 175.685 174.900 -0.064 0.000 1.321 67 G CA -0.091 44.965 45.100 -0.074 0.000 0.813 67 G HN 0.213 nan 8.290 nan 0.000 0.599 68 A N 0.228 123.025 122.820 -0.038 0.000 1.908 68 A HA 0.266 4.677 4.320 0.151 0.000 0.218 68 A C 2.585 180.155 177.584 -0.023 0.000 1.181 68 A CA 2.627 54.650 52.037 -0.023 0.000 0.627 68 A CB -0.559 18.435 19.000 -0.010 0.000 0.818 68 A HN 2.413 nan 8.150 nan 0.000 0.445 69 G N -0.855 107.931 108.800 -0.023 0.000 3.314 69 G HA2 0.433 4.484 3.960 0.151 0.000 0.238 69 G HA3 0.433 4.484 3.960 0.151 0.000 0.238 69 G C 0.660 175.555 174.900 -0.008 0.000 1.184 69 G CA 0.540 45.633 45.100 -0.013 0.000 0.806 69 G HN 0.717 nan 8.290 nan 0.000 0.536 70 G N -0.366 108.416 108.800 -0.030 0.000 2.516 70 G HA2 0.474 4.525 3.960 0.151 0.000 0.276 70 G HA3 0.474 4.525 3.960 0.151 0.000 0.276 70 G C -1.114 173.813 174.900 0.046 0.000 1.390 70 G CA -0.701 44.384 45.100 -0.024 0.000 1.050 70 G HN 0.274 nan 8.290 nan 0.000 0.519 71 F N -0.915 118.924 119.950 -0.186 0.000 2.651 71 F HA 0.505 5.123 4.527 0.153 0.000 0.329 71 F C -1.645 174.095 175.800 -0.100 0.000 1.186 71 F CA -1.733 56.194 58.000 -0.122 0.000 1.046 71 F CB 1.176 40.149 39.000 -0.045 0.000 1.296 71 F HN 0.250 nan 8.300 nan 0.000 0.497 72 F N 6.302 125.951 119.950 -0.501 0.000 2.466 72 F HA 0.304 4.924 4.527 0.155 0.000 0.363 72 F C 1.453 176.698 175.800 -0.925 0.000 1.109 72 F CA -0.102 57.593 58.000 -0.509 0.000 1.161 72 F CB 1.030 39.842 39.000 -0.314 0.000 1.117 72 F HN 0.529 nan 8.300 nan 0.000 0.539 73 K N 1.887 122.064 120.400 -0.373 0.000 2.360 73 K HA -0.065 4.346 4.320 0.151 0.000 0.201 73 K C 1.856 178.334 176.600 -0.203 0.000 1.046 73 K CA 0.953 57.064 56.287 -0.293 0.000 0.945 73 K CB 0.051 32.546 32.500 -0.009 0.000 0.750 73 K HN 0.869 nan 8.250 nan 0.000 0.464 74 G N 0.858 109.547 108.800 -0.184 0.000 2.765 74 G HA2 -0.030 4.021 3.960 0.151 0.000 0.218 74 G HA3 -0.030 4.021 3.960 0.151 0.000 0.218 74 G C 1.356 176.151 174.900 -0.174 0.000 1.271 74 G CA -0.238 44.769 45.100 -0.155 0.000 0.865 74 G HN 0.010 nan 8.290 nan 0.000 0.604 75 I N 1.582 122.032 120.570 -0.200 0.000 2.151 75 I HA -0.162 4.099 4.170 0.151 0.000 0.243 75 I C 1.671 177.735 176.117 -0.088 0.000 1.080 75 I CA 1.380 62.579 61.300 -0.168 0.000 1.339 75 I CB -0.071 37.765 38.000 -0.273 0.000 1.039 75 I HN 0.076 nan 8.210 nan 0.000 0.409 76 D N 0.590 120.916 120.400 -0.122 0.000 2.349 76 D HA 0.064 4.795 4.640 0.151 0.000 0.224 76 D C 1.788 178.110 176.300 0.037 0.000 1.029 76 D CA 0.663 54.625 54.000 -0.063 0.000 0.879 76 D CB 0.266 40.985 40.800 -0.136 0.000 0.906 76 D HN 0.335 nan 8.370 nan 0.000 0.528 77 A N 0.008 122.796 122.820 -0.052 0.000 2.238 77 A HA 0.137 4.548 4.320 0.151 0.000 0.210 77 A C 0.793 178.428 177.584 0.084 0.000 1.179 77 A CA -0.113 52.001 52.037 0.129 0.000 0.827 77 A CB -0.058 18.975 19.000 0.055 0.000 0.856 77 A HN 0.081 nan 8.150 nan 0.000 0.488 78 L N 0.973 122.226 121.223 0.050 0.000 2.360 78 L HA 0.242 4.672 4.340 0.151 0.000 0.276 78 L C -1.137 175.794 176.870 0.102 0.000 1.121 78 L CA -1.115 53.769 54.840 0.074 0.000 0.845 78 L CB 0.633 42.727 42.059 0.058 0.000 1.143 78 L HN 0.099 nan 8.230 nan 0.000 0.452 79 P HA -0.020 nan 4.420 nan 0.000 0.227 79 P C 0.051 177.400 177.300 0.081 0.000 1.161 79 P CA 0.810 63.975 63.100 0.109 0.000 0.788 79 P CB 0.535 32.312 31.700 0.129 0.000 0.822 80 L N 0.722 121.991 121.223 0.076 0.000 2.305 80 L HA 0.424 4.855 4.340 0.151 0.000 0.284 80 L C 0.215 177.105 176.870 0.035 0.000 1.013 80 L CA -0.354 54.514 54.840 0.048 0.000 0.819 80 L CB 1.791 43.872 42.059 0.037 0.000 1.227 80 L HN -0.090 nan 8.230 nan 0.000 0.417 81 T N -0.366 114.205 114.554 0.029 0.000 2.903 81 T HA 0.913 5.354 4.350 0.151 0.000 0.299 81 T C -0.200 174.510 174.700 0.017 0.000 1.093 81 T CA -0.635 61.475 62.100 0.017 0.000 1.002 81 T CB 2.488 71.372 68.868 0.026 0.000 1.127 81 T HN 0.696 nan 8.240 nan 0.000 0.488 82 G N 0.342 109.146 108.800 0.006 0.000 2.706 82 G HA2 0.614 4.665 3.960 0.151 0.000 0.307 82 G HA3 0.614 4.665 3.960 0.151 0.000 0.307 82 G C -2.143 172.772 174.900 0.025 0.000 1.307 82 G CA -0.923 44.192 45.100 0.025 0.000 0.790 82 G HN 0.734 nan 8.290 nan 0.000 0.503 83 Q N -0.452 119.389 119.800 0.068 0.000 2.323 83 Q HA 0.585 5.016 4.340 0.151 0.000 0.271 83 Q C -1.386 174.745 176.000 0.217 0.000 1.048 83 Q CA -0.792 55.080 55.803 0.115 0.000 0.792 83 Q CB 2.528 31.333 28.738 0.112 0.000 1.280 83 Q HN 0.714 nan 8.270 nan 0.000 0.441 84 Y N -1.147 119.211 120.300 0.097 0.000 2.562 84 Y HA 0.870 5.503 4.550 0.138 0.000 0.343 84 Y C -0.628 175.331 175.900 0.099 0.000 1.025 84 Y CA -1.849 56.312 58.100 0.103 0.000 1.082 84 Y CB 0.641 39.167 38.460 0.110 0.000 1.264 84 Y HN 0.561 nan 8.280 nan 0.000 0.478 85 T N -0.039 114.557 114.554 0.069 0.000 2.902 85 T HA 0.511 4.951 4.350 0.151 0.000 0.283 85 T C -0.678 173.827 174.700 -0.324 0.000 1.009 85 T CA -0.331 61.694 62.100 -0.125 0.000 1.051 85 T CB 0.934 69.851 68.868 0.081 0.000 0.999 85 T HN 0.969 nan 8.240 nan 0.000 0.474 86 H N -0.846 118.163 119.070 -0.100 0.000 2.777 86 H HA 0.285 4.930 4.556 0.148 0.000 0.244 86 H C -0.301 174.941 175.328 -0.144 0.000 1.185 86 H CA -1.220 54.687 56.048 -0.234 0.000 0.945 86 H CB -1.468 28.190 29.762 -0.174 0.000 1.994 86 H HN 0.719 nan 8.280 nan 0.000 0.638 87 Y N 0.679 120.942 120.300 -0.060 0.000 2.788 87 Y HA 0.454 5.101 4.550 0.163 0.000 0.341 87 Y C 0.491 176.369 175.900 -0.037 0.000 1.258 87 Y CA -0.632 57.461 58.100 -0.012 0.000 1.503 87 Y CB 0.320 38.753 38.460 -0.045 0.000 1.325 87 Y HN 0.343 nan 8.280 nan 0.000 0.614 88 A N 4.037 126.898 122.820 0.069 0.000 2.806 88 A HA 0.829 5.239 4.320 0.151 0.000 0.254 88 A C -0.845 176.766 177.584 0.044 0.000 1.437 88 A CA -1.124 50.900 52.037 -0.023 0.000 0.903 88 A CB 0.522 19.505 19.000 -0.029 0.000 1.609 88 A HN 0.816 nan 8.150 nan 0.000 0.505 89 L N 0.539 121.769 121.223 0.012 0.000 2.354 89 L HA 0.362 4.793 4.340 0.151 0.000 0.269 89 L C -0.028 176.855 176.870 0.023 0.000 1.005 89 L CA -0.861 53.990 54.840 0.018 0.000 0.819 89 L CB 1.653 43.721 42.059 0.015 0.000 1.311 89 L HN 0.785 nan 8.230 nan 0.000 0.423 90 N N 2.062 120.755 118.700 -0.013 0.000 2.475 90 N HA -0.024 4.807 4.740 0.151 0.000 0.267 90 N C 0.578 176.074 175.510 -0.022 0.000 1.169 90 N CA 0.162 53.204 53.050 -0.013 0.000 0.947 90 N CB 1.465 39.933 38.487 -0.032 0.000 1.061 90 N HN 0.661 nan 8.380 nan 0.000 0.466 91 K N 3.476 123.846 120.400 -0.051 0.000 2.097 91 K HA -0.109 4.302 4.320 0.151 0.000 0.206 91 K C 1.088 177.605 176.600 -0.137 0.000 1.049 91 K CA 1.240 57.436 56.287 -0.151 0.000 0.933 91 K CB 0.210 32.438 32.500 -0.453 0.000 0.717 91 K HN 0.349 nan 8.250 nan 0.000 0.442 92 K N -0.172 120.167 120.400 -0.102 0.000 2.076 92 K HA -0.029 4.382 4.320 0.151 0.000 0.204 92 K C 2.210 178.787 176.600 -0.038 0.000 1.051 92 K CA 1.872 58.118 56.287 -0.069 0.000 0.949 92 K CB -0.611 31.855 32.500 -0.056 0.000 0.726 92 K HN 0.488 nan 8.250 nan 0.000 0.443 93 T N -3.737 110.797 114.554 -0.033 0.000 3.037 93 T HA 0.203 4.644 4.350 0.151 0.000 0.252 93 T C 1.505 176.197 174.700 -0.013 0.000 1.073 93 T CA 0.806 62.897 62.100 -0.016 0.000 1.091 93 T CB 0.176 69.035 68.868 -0.014 0.000 0.935 93 T HN 0.280 nan 8.240 nan 0.000 0.488 94 G N 1.715 110.500 108.800 -0.025 0.000 2.184 94 G HA2 -0.273 3.778 3.960 0.151 0.000 0.264 94 G HA3 -0.273 3.778 3.960 0.151 0.000 0.264 94 G C 0.058 174.950 174.900 -0.012 0.000 0.975 94 G CA 0.449 45.538 45.100 -0.018 0.000 0.642 94 G HN 0.698 nan 8.290 nan 0.000 0.536 95 K N 0.864 121.247 120.400 -0.027 0.000 2.168 95 K HA 0.423 4.834 4.320 0.151 0.000 0.258 95 K C -2.290 174.249 176.600 -0.102 0.000 1.010 95 K CA -1.732 54.523 56.287 -0.053 0.000 0.929 95 K CB 0.470 32.941 32.500 -0.050 0.000 0.998 95 K HN 0.008 nan 8.250 nan 0.000 0.479 96 P HA -0.082 nan 4.420 nan 0.000 0.266 96 P C -1.052 175.935 177.300 -0.522 0.000 1.195 96 P CA 0.278 63.178 63.100 -0.333 0.000 0.768 96 P CB 0.418 31.723 31.700 -0.658 0.000 0.838 97 D N 2.015 122.227 120.400 -0.314 0.000 2.414 97 D HA 0.125 4.856 4.640 0.151 0.000 0.232 97 D C 0.202 176.398 176.300 -0.174 0.000 1.070 97 D CA -0.492 53.361 54.000 -0.244 0.000 0.839 97 D CB 0.389 41.158 40.800 -0.051 0.000 1.079 97 D HN 0.249 nan 8.370 nan 0.000 0.521 98 Y N 1.727 122.087 120.300 0.101 0.000 2.497 98 Y HA 0.023 4.664 4.550 0.152 0.000 0.292 98 Y C 0.924 176.922 175.900 0.162 0.000 1.137 98 Y CA 0.365 58.531 58.100 0.111 0.000 1.285 98 Y CB 0.260 38.753 38.460 0.056 0.000 0.991 98 Y HN 0.152 nan 8.280 nan 0.000 0.556 99 V N 0.330 120.398 119.914 0.256 0.000 2.357 99 V HA 0.184 4.395 4.120 0.151 0.000 0.281 99 V C 0.203 176.415 176.094 0.197 0.000 1.015 99 V CA -1.002 61.453 62.300 0.259 0.000 0.827 99 V CB 1.235 33.200 31.823 0.238 0.000 1.018 99 V HN 0.038 nan 8.190 nan 0.000 0.432 100 T N 3.332 118.007 114.554 0.201 0.000 2.868 100 T HA 0.275 4.716 4.350 0.151 0.000 0.292 100 T C -0.029 174.665 174.700 -0.010 0.000 1.028 100 T CA -0.370 61.762 62.100 0.054 0.000 1.059 100 T CB 0.830 69.691 68.868 -0.012 0.000 0.991 100 T HN 0.917 nan 8.240 nan 0.000 0.531 101 D N 1.222 121.549 120.400 -0.120 0.000 2.529 101 D HA 0.301 5.032 4.640 0.151 0.000 0.273 101 D C 1.021 177.030 176.300 -0.487 0.000 1.197 101 D CA -0.597 53.279 54.000 -0.206 0.000 1.070 101 D CB 0.410 41.166 40.800 -0.073 0.000 1.134 101 D HN 0.401 nan 8.370 nan 0.000 0.590 102 S N -0.882 114.568 115.700 -0.417 0.000 2.428 102 S HA 0.025 4.586 4.470 0.151 0.000 0.230 102 S C 1.803 176.221 174.600 -0.303 0.000 1.014 102 S CA 0.814 58.779 58.200 -0.392 0.000 0.957 102 S CB -0.337 62.770 63.200 -0.155 0.000 0.784 102 S HN 0.632 nan 8.310 nan 0.000 0.499 103 A N 1.664 124.333 122.820 -0.251 0.000 1.872 103 A HA 0.252 4.663 4.320 0.151 0.000 0.214 103 A C 2.340 179.721 177.584 -0.338 0.000 1.187 103 A CA 1.428 53.307 52.037 -0.264 0.000 0.614 103 A CB -1.043 17.838 19.000 -0.198 0.000 0.826 103 A HN 0.489 nan 8.150 nan 0.000 0.442 104 A N 0.358 122.990 122.820 -0.314 0.000 1.930 104 A HA -0.052 4.359 4.320 0.151 0.000 0.217 104 A C 2.484 179.865 177.584 -0.339 0.000 1.175 104 A CA 2.205 54.051 52.037 -0.319 0.000 0.627 104 A CB -0.878 17.976 19.000 -0.244 0.000 0.815 104 A HN 0.840 nan 8.150 nan 0.000 0.443 105 S N 0.426 115.919 115.700 -0.344 0.000 2.355 105 S HA 0.034 4.595 4.470 0.151 0.000 0.222 105 S C 2.159 176.414 174.600 -0.573 0.000 1.031 105 S CA 1.211 59.231 58.200 -0.299 0.000 0.993 105 S CB -0.814 62.257 63.200 -0.215 0.000 0.859 105 S HN 0.859 nan 8.310 nan 0.000 0.453 106 A N 1.892 124.178 122.820 -0.891 0.000 1.933 106 A HA -0.047 4.364 4.320 0.151 0.000 0.218 106 A C 2.401 179.253 177.584 -1.221 0.000 1.175 106 A CA 2.081 53.084 52.037 -1.723 0.000 0.628 106 A CB -1.710 16.696 19.000 -0.989 0.000 0.814 106 A HN 0.548 nan 8.150 nan 0.000 0.444 107 T N 0.347 114.484 114.554 -0.695 0.000 2.720 107 T HA -0.080 4.361 4.350 0.151 0.000 0.268 107 T C 2.212 176.640 174.700 -0.453 0.000 1.037 107 T CA 1.677 63.477 62.100 -0.499 0.000 1.144 107 T CB -0.478 68.161 68.868 -0.383 0.000 0.864 107 T HN 0.625 nan 8.240 nan 0.000 0.444 108 A N 1.472 124.050 122.820 -0.404 0.000 1.865 108 A HA -0.122 4.289 4.320 0.151 0.000 0.217 108 A C 2.165 179.686 177.584 -0.105 0.000 1.191 108 A CA 1.975 53.864 52.037 -0.247 0.000 0.623 108 A CB -1.164 17.722 19.000 -0.191 0.000 0.826 108 A HN 0.867 nan 8.150 nan 0.000 0.444 109 W N 1.057 122.337 121.300 -0.032 0.000 2.584 109 W HA 0.030 4.707 4.660 0.028 0.000 0.264 109 W C 1.892 178.493 176.519 0.138 0.000 1.264 109 W CA 1.308 58.707 57.345 0.089 0.000 1.306 109 W CB -0.929 28.613 29.460 0.137 0.000 1.110 109 W HN 0.344 nan 8.180 nan 0.000 0.606 110 S N -0.269 115.317 115.700 -0.190 0.000 2.478 110 S HA -0.024 4.537 4.470 0.151 0.000 0.222 110 S C 1.562 176.090 174.600 -0.120 0.000 1.008 110 S CA 1.137 59.310 58.200 -0.046 0.000 0.928 110 S CB -0.891 62.159 63.200 -0.251 0.000 0.781 110 S HN 0.405 nan 8.310 nan 0.000 0.518 111 T N -4.175 110.077 114.554 -0.505 0.000 2.969 111 T HA 0.510 4.951 4.350 0.151 0.000 0.258 111 T C 1.545 175.236 174.700 -1.682 0.000 0.962 111 T CA 0.729 62.237 62.100 -0.986 0.000 0.903 111 T CB -0.009 68.579 68.868 -0.466 0.000 1.177 111 T HN 1.191 nan 8.240 nan 0.000 0.511 112 G N 1.183 109.368 108.800 -1.027 0.000 2.148 112 G HA2 -0.195 3.855 3.960 0.151 0.000 0.254 112 G HA3 -0.195 3.855 3.960 0.151 0.000 0.254 112 G C -0.044 174.714 174.900 -0.238 0.000 0.981 112 G CA 0.158 44.964 45.100 -0.490 0.000 0.670 112 G HN 0.964 nan 8.290 nan 0.000 0.528 113 V N 0.797 120.500 119.914 -0.351 0.000 2.495 113 V HA 0.525 4.736 4.120 0.151 0.000 0.298 113 V C 0.503 176.456 176.094 -0.235 0.000 1.031 113 V CA -1.704 60.423 62.300 -0.288 0.000 0.871 113 V CB 1.858 33.412 31.823 -0.448 0.000 0.988 113 V HN 0.188 nan 8.190 nan 0.000 0.432 114 K N 1.937 122.227 120.400 -0.184 0.000 2.380 114 K HA 0.466 4.877 4.320 0.151 0.000 0.267 114 K C 0.108 176.610 176.600 -0.164 0.000 0.990 114 K CA 0.243 56.417 56.287 -0.188 0.000 0.946 114 K CB 1.252 33.657 32.500 -0.159 0.000 0.937 114 K HN 0.894 nan 8.250 nan 0.000 0.491 115 T N 0.326 114.775 114.554 -0.175 0.000 2.671 115 T HA 0.447 4.888 4.350 0.151 0.000 0.300 115 T C -1.459 173.163 174.700 -0.130 0.000 1.238 115 T CA -0.759 61.240 62.100 -0.168 0.000 1.020 115 T CB 0.367 69.059 68.868 -0.293 0.000 1.503 115 T HN 0.413 nan 8.240 nan 0.000 0.497 116 Y N 0.830 121.069 120.300 -0.102 0.000 2.354 116 Y HA 0.684 5.330 4.550 0.161 0.000 0.322 116 Y C 0.426 176.277 175.900 -0.081 0.000 1.253 116 Y CA -1.322 56.728 58.100 -0.084 0.000 1.272 116 Y CB 0.060 38.476 38.460 -0.074 0.000 1.255 116 Y HN 0.351 nan 8.280 nan 0.000 0.500 117 N N 1.241 119.981 118.700 0.066 0.000 2.411 117 N HA 0.273 5.104 4.740 0.151 0.000 0.261 117 N C 1.025 176.539 175.510 0.007 0.000 1.248 117 N CA 1.361 54.406 53.050 -0.010 0.000 0.885 117 N CB 0.854 39.364 38.487 0.039 0.000 1.062 117 N HN 1.098 nan 8.380 nan 0.000 0.471 118 G N 0.137 108.875 108.800 -0.105 0.000 2.232 118 G HA2 -0.211 3.840 3.960 0.151 0.000 0.226 118 G HA3 -0.211 3.840 3.960 0.151 0.000 0.226 118 G C 0.226 175.014 174.900 -0.186 0.000 0.996 118 G CA 0.126 45.181 45.100 -0.074 0.000 0.626 118 G HN 0.896 nan 8.290 nan 0.000 0.509 119 A N 0.380 122.912 122.820 -0.480 0.000 2.388 119 A HA 0.737 5.148 4.320 0.151 0.000 0.257 119 A C 0.112 177.475 177.584 -0.368 0.000 1.095 119 A CA 0.205 51.882 52.037 -0.600 0.000 0.791 119 A CB 0.416 18.673 19.000 -1.240 0.000 1.029 119 A HN 0.902 nan 8.150 nan 0.000 0.489 120 L N 2.097 123.167 121.223 -0.255 0.000 2.343 120 L HA 0.542 4.973 4.340 0.151 0.000 0.278 120 L C 1.136 177.881 176.870 -0.208 0.000 0.996 120 L CA 0.125 54.821 54.840 -0.240 0.000 0.831 120 L CB 1.616 43.555 42.059 -0.200 0.000 1.232 120 L HN 1.198 nan 8.230 nan 0.000 0.413 121 G N 2.732 111.398 108.800 -0.224 0.000 2.168 121 G HA2 -0.221 3.830 3.960 0.151 0.000 0.257 121 G HA3 -0.221 3.830 3.960 0.151 0.000 0.257 121 G C -0.054 174.921 174.900 0.125 0.000 0.997 121 G CA 0.474 45.514 45.100 -0.100 0.000 0.708 121 G HN 0.663 nan 8.290 nan 0.000 0.520 122 V N -2.747 117.170 119.914 0.004 0.000 3.001 122 V HA 0.901 5.112 4.120 0.151 0.000 0.314 122 V C 0.099 176.215 176.094 0.037 0.000 1.099 122 V CA -0.508 61.826 62.300 0.058 0.000 0.989 122 V CB 2.154 34.004 31.823 0.045 0.000 1.040 122 V HN 0.389 nan 8.190 nan 0.000 0.434 123 D N 1.754 122.243 120.400 0.150 0.000 2.539 123 D HA 0.290 5.021 4.640 0.151 0.000 0.276 123 D C 1.293 177.657 176.300 0.106 0.000 1.206 123 D CA -0.215 53.842 54.000 0.096 0.000 1.081 123 D CB 0.673 41.587 40.800 0.190 0.000 1.142 123 D HN 0.804 nan 8.370 nan 0.000 0.595 124 I N -2.888 117.675 120.570 -0.011 0.000 2.756 124 I HA -0.106 4.155 4.170 0.151 0.000 0.262 124 I C 0.804 176.799 176.117 -0.204 0.000 1.225 124 I CA 0.877 62.157 61.300 -0.034 0.000 1.472 124 I CB -0.513 37.371 38.000 -0.193 0.000 1.094 124 I HN 0.228 nan 8.210 nan 0.000 0.454 125 H N 1.993 121.129 119.070 0.110 0.000 2.526 125 H HA 0.224 4.870 4.556 0.150 0.000 0.274 125 H C 0.156 175.521 175.328 0.062 0.000 0.999 125 H CA 0.341 56.425 56.048 0.060 0.000 1.157 125 H CB -0.168 29.622 29.762 0.047 0.000 1.407 125 H HN 0.553 nan 8.280 nan 0.000 0.568 126 E N 0.240 120.544 120.200 0.172 0.000 2.971 126 E HA -0.209 4.232 4.350 0.151 0.000 0.278 126 E C 0.316 176.961 176.600 0.075 0.000 1.009 126 E CA 0.416 56.900 56.400 0.141 0.000 0.862 126 E CB -1.060 28.704 29.700 0.107 0.000 1.436 126 E HN 0.399 nan 8.360 nan 0.000 0.434 127 K N 1.838 122.279 120.400 0.068 0.000 2.234 127 K HA 0.127 4.538 4.320 0.151 0.000 0.282 127 K C -0.361 176.122 176.600 -0.196 0.000 1.039 127 K CA -0.533 55.712 56.287 -0.069 0.000 0.928 127 K CB 0.713 33.167 32.500 -0.076 0.000 1.039 127 K HN -0.142 nan 8.250 nan 0.000 0.470 128 D N 3.083 123.328 120.400 -0.258 0.000 2.414 128 D HA 0.087 4.818 4.640 0.151 0.000 0.242 128 D C -0.276 175.690 176.300 -0.556 0.000 1.129 128 D CA 0.517 54.333 54.000 -0.308 0.000 0.885 128 D CB 0.454 41.004 40.800 -0.418 0.000 1.198 128 D HN 0.420 nan 8.370 nan 0.000 0.437 129 H N 1.161 120.176 119.070 -0.091 0.000 2.637 129 H HA 0.322 4.965 4.556 0.144 0.000 0.363 129 H C -2.231 173.070 175.328 -0.045 0.000 1.131 129 H CA -1.643 54.346 56.048 -0.099 0.000 1.183 129 H CB 2.006 31.694 29.762 -0.123 0.000 1.637 129 H HN 0.197 nan 8.280 nan 0.000 0.531 130 P HA -0.017 nan 4.420 nan 0.000 0.271 130 P C 0.216 177.568 177.300 0.087 0.000 1.218 130 P CA -0.133 63.017 63.100 0.083 0.000 0.780 130 P CB 0.760 32.492 31.700 0.053 0.000 0.901 131 T N -0.771 113.850 114.554 0.111 0.000 2.934 131 T HA 0.220 4.660 4.350 0.151 0.000 0.283 131 T C 1.244 175.986 174.700 0.070 0.000 1.005 131 T CA -0.693 61.436 62.100 0.049 0.000 1.041 131 T CB 0.621 69.475 68.868 -0.024 0.000 1.042 131 T HN 0.149 nan 8.240 nan 0.000 0.505 132 I N 1.393 122.006 120.570 0.072 0.000 2.264 132 I HA -0.054 4.206 4.170 0.151 0.000 0.248 132 I C 2.038 177.914 176.117 -0.402 0.000 1.111 132 I CA 1.196 62.393 61.300 -0.172 0.000 1.382 132 I CB -0.621 37.196 38.000 -0.306 0.000 1.060 132 I HN 0.807 nan 8.210 nan 0.000 0.418 133 L N -0.124 120.895 121.223 -0.339 0.000 2.044 133 L HA -0.197 4.234 4.340 0.151 0.000 0.205 133 L C 2.384 179.221 176.870 -0.055 0.000 1.075 133 L CA 1.508 56.227 54.840 -0.201 0.000 0.747 133 L CB -0.464 41.607 42.059 0.020 0.000 0.903 133 L HN 0.238 nan 8.230 nan 0.000 0.435 134 E N -0.337 119.854 120.200 -0.016 0.000 2.085 134 E HA -0.282 4.159 4.350 0.151 0.000 0.194 134 E C 2.169 178.772 176.600 0.005 0.000 0.994 134 E CA 1.916 58.328 56.400 0.022 0.000 0.801 134 E CB -0.199 29.536 29.700 0.059 0.000 0.743 134 E HN 0.550 nan 8.360 nan 0.000 0.453 135 M N 0.288 119.879 119.600 -0.016 0.000 2.132 135 M HA -0.125 4.446 4.480 0.151 0.000 0.263 135 M C 2.473 178.750 176.300 -0.038 0.000 1.065 135 M CA 1.408 56.694 55.300 -0.023 0.000 1.122 135 M CB -0.173 32.409 32.600 -0.030 0.000 1.365 135 M HN 0.132 nan 8.290 nan 0.000 0.411 136 A N 0.609 123.388 122.820 -0.067 0.000 1.877 136 A HA -0.225 4.186 4.320 0.151 0.000 0.216 136 A C 2.147 179.746 177.584 0.025 0.000 1.186 136 A CA 2.119 54.142 52.037 -0.023 0.000 0.620 136 A CB -0.718 18.277 19.000 -0.008 0.000 0.822 136 A HN 0.470 nan 8.150 nan 0.000 0.443 137 K N -0.274 120.145 120.400 0.032 0.000 2.063 137 K HA -0.097 4.313 4.320 0.151 0.000 0.208 137 K C 2.051 178.668 176.600 0.028 0.000 1.048 137 K CA 1.339 57.651 56.287 0.042 0.000 0.928 137 K CB -0.353 32.174 32.500 0.045 0.000 0.713 137 K HN 0.351 nan 8.250 nan 0.000 0.442 138 A N 0.656 123.487 122.820 0.018 0.000 2.019 138 A HA -0.024 4.387 4.320 0.151 0.000 0.219 138 A C 2.088 179.680 177.584 0.012 0.000 1.164 138 A CA 1.610 53.656 52.037 0.015 0.000 0.644 138 A CB -0.504 18.503 19.000 0.011 0.000 0.805 138 A HN 0.468 nan 8.150 nan 0.000 0.449 139 A N -1.881 120.945 122.820 0.011 0.000 2.251 139 A HA 0.431 4.842 4.320 0.151 0.000 0.209 139 A C 1.664 179.260 177.584 0.020 0.000 1.187 139 A CA 1.088 53.131 52.037 0.010 0.000 0.823 139 A CB -0.826 18.174 19.000 -0.000 0.000 0.846 139 A HN 1.823 nan 8.150 nan 0.000 0.486 140 G N -1.664 107.152 108.800 0.028 0.000 2.141 140 G HA2 -0.161 3.890 3.960 0.151 0.000 0.242 140 G HA3 -0.161 3.890 3.960 0.151 0.000 0.242 140 G C -0.153 174.778 174.900 0.052 0.000 0.982 140 G CA 0.164 45.285 45.100 0.034 0.000 0.662 140 G HN 0.312 nan 8.290 nan 0.000 0.527 141 L N 1.068 122.329 121.223 0.064 0.000 2.418 141 L HA 0.781 5.212 4.340 0.151 0.000 0.265 141 L C 1.149 178.094 176.870 0.125 0.000 1.143 141 L CA 0.111 55.012 54.840 0.102 0.000 0.809 141 L CB 0.980 43.105 42.059 0.110 0.000 1.124 141 L HN 0.529 nan 8.230 nan 0.000 0.456 142 A N 1.262 124.181 122.820 0.166 0.000 2.351 142 A HA 0.637 5.048 4.320 0.151 0.000 0.257 142 A C -0.037 177.673 177.584 0.209 0.000 1.087 142 A CA -0.015 52.111 52.037 0.149 0.000 0.798 142 A CB 0.052 19.124 19.000 0.120 0.000 1.033 142 A HN 0.775 nan 8.150 nan 0.000 0.488 143 T N -1.067 113.580 114.554 0.155 0.000 2.916 143 T HA 0.720 5.161 4.350 0.151 0.000 0.298 143 T C -0.269 174.508 174.700 0.128 0.000 1.031 143 T CA -0.002 62.227 62.100 0.215 0.000 0.993 143 T CB 1.705 70.702 68.868 0.214 0.000 1.045 143 T HN 1.478 nan 8.240 nan 0.000 0.454 144 G N 1.043 109.918 108.800 0.124 0.000 2.571 144 G HA2 0.603 4.654 3.960 0.151 0.000 0.304 144 G HA3 0.603 4.654 3.960 0.151 0.000 0.304 144 G C -1.569 173.367 174.900 0.059 0.000 1.314 144 G CA -0.830 44.290 45.100 0.033 0.000 0.975 144 G HN 0.763 nan 8.290 nan 0.000 0.485 145 N N 0.682 119.412 118.700 0.051 0.000 2.558 145 N HA 0.466 5.297 4.740 0.151 0.000 0.285 145 N C -1.411 174.122 175.510 0.039 0.000 1.112 145 N CA -0.254 52.838 53.050 0.070 0.000 0.857 145 N CB 1.975 40.521 38.487 0.098 0.000 1.376 145 N HN 0.265 nan 8.380 nan 0.000 0.526 146 V N 1.414 121.342 119.914 0.022 0.000 2.604 146 V HA 0.773 4.984 4.120 0.151 0.000 0.305 146 V C -0.333 175.774 176.094 0.022 0.000 1.043 146 V CA -0.595 61.715 62.300 0.017 0.000 0.888 146 V CB 1.655 33.469 31.823 -0.016 0.000 0.995 146 V HN 0.659 nan 8.190 nan 0.000 0.429 147 S N 1.689 117.409 115.700 0.033 0.000 2.537 147 S HA 0.399 4.960 4.470 0.151 0.000 0.271 147 S C 0.626 175.245 174.600 0.032 0.000 1.148 147 S CA 0.196 58.413 58.200 0.028 0.000 0.868 147 S CB 2.129 65.350 63.200 0.035 0.000 1.115 147 S HN 0.990 nan 8.310 nan 0.000 0.461 148 T N 1.027 115.590 114.554 0.015 0.000 3.148 148 T HA 0.453 4.894 4.350 0.151 0.000 0.253 148 T C 0.860 175.575 174.700 0.026 0.000 1.134 148 T CA 0.439 62.549 62.100 0.016 0.000 1.051 148 T CB -0.189 68.672 68.868 -0.012 0.000 0.959 148 T HN 0.835 nan 8.240 nan 0.000 0.525 149 A N 1.498 124.336 122.820 0.029 0.000 2.296 149 A HA 0.433 4.844 4.320 0.151 0.000 0.264 149 A C 0.172 177.772 177.584 0.028 0.000 1.097 149 A CA -0.786 51.269 52.037 0.031 0.000 0.811 149 A CB 0.140 19.161 19.000 0.035 0.000 1.072 149 A HN 0.563 nan 8.150 nan 0.000 0.495 150 E N -0.049 120.168 120.200 0.029 0.000 2.608 150 E HA -0.021 4.420 4.350 0.151 0.000 0.259 150 E C 0.349 176.918 176.600 -0.052 0.000 0.951 150 E CA 0.043 56.447 56.400 0.007 0.000 0.945 150 E CB 0.187 29.905 29.700 0.030 0.000 0.916 150 E HN 0.528 nan 8.360 nan 0.000 0.477 151 L N 2.741 123.938 121.223 -0.045 0.000 2.362 151 L HA -0.209 4.221 4.340 0.151 0.000 0.219 151 L C 1.772 178.542 176.870 -0.166 0.000 1.134 151 L CA 0.951 55.758 54.840 -0.056 0.000 0.807 151 L CB -0.177 41.887 42.059 0.008 0.000 0.927 151 L HN 0.519 nan 8.230 nan 0.000 0.447 152 Q N -0.833 118.755 119.800 -0.352 0.000 2.432 152 Q HA -0.022 4.409 4.340 0.151 0.000 0.205 152 Q C 0.491 176.096 176.000 -0.658 0.000 0.945 152 Q CA 0.257 55.656 55.803 -0.673 0.000 0.924 152 Q CB -0.183 27.759 28.738 -1.327 0.000 1.016 152 Q HN 0.294 nan 8.270 nan 0.000 0.503 153 D N -0.720 119.462 120.400 -0.364 0.000 2.361 153 D HA 0.155 4.886 4.640 0.151 0.000 0.239 153 D C 0.913 177.168 176.300 -0.074 0.000 1.200 153 D CA 0.566 54.509 54.000 -0.096 0.000 0.915 153 D CB 0.789 41.600 40.800 0.019 0.000 1.170 153 D HN 0.092 nan 8.370 nan 0.000 0.444 154 A N 1.322 124.127 122.820 -0.024 0.000 1.908 154 A HA -0.172 4.239 4.320 0.151 0.000 0.218 154 A C 2.099 179.625 177.584 -0.097 0.000 1.181 154 A CA 2.294 54.286 52.037 -0.075 0.000 0.627 154 A CB -0.980 17.969 19.000 -0.084 0.000 0.818 154 A HN 0.694 nan 8.150 nan 0.000 0.445 155 T N 0.633 115.168 114.554 -0.032 0.000 2.643 155 T HA -0.084 4.357 4.350 0.151 0.000 0.264 155 T C -0.146 174.586 174.700 0.053 0.000 1.045 155 T CA 1.673 63.795 62.100 0.038 0.000 1.155 155 T CB -1.277 67.682 68.868 0.152 0.000 0.863 155 T HN 0.509 nan 8.240 nan 0.000 0.420 156 P HA 0.101 nan 4.420 nan 0.000 0.219 156 P C 1.405 178.690 177.300 -0.026 0.000 1.150 156 P CA 1.140 64.259 63.100 0.032 0.000 0.814 156 P CB -0.185 31.525 31.700 0.017 0.000 0.787 157 A N 0.826 123.596 122.820 -0.084 0.000 1.969 157 A HA 0.002 4.412 4.320 0.151 0.000 0.218 157 A C 2.454 179.940 177.584 -0.162 0.000 1.169 157 A CA 1.783 53.742 52.037 -0.130 0.000 0.635 157 A CB -1.488 17.415 19.000 -0.161 0.000 0.810 157 A HN 0.216 nan 8.150 nan 0.000 0.445 158 A N -0.345 122.365 122.820 -0.183 0.000 2.070 158 A HA -0.004 4.407 4.320 0.151 0.000 0.220 158 A C 1.987 179.426 177.584 -0.242 0.000 1.159 158 A CA 1.329 53.206 52.037 -0.266 0.000 0.656 158 A CB -0.514 18.265 19.000 -0.367 0.000 0.800 158 A HN 0.493 nan 8.150 nan 0.000 0.453 159 L N -0.736 120.412 121.223 -0.124 0.000 2.395 159 L HA -0.042 4.389 4.340 0.151 0.000 0.218 159 L C 1.803 178.622 176.870 -0.085 0.000 1.130 159 L CA 1.048 55.856 54.840 -0.054 0.000 0.826 159 L CB 0.111 42.224 42.059 0.090 0.000 0.941 159 L HN 0.451 nan 8.230 nan 0.000 0.451 160 V N -5.600 114.235 119.914 -0.132 0.000 3.411 160 V HA 0.557 4.768 4.120 0.151 0.000 0.287 160 V C 0.414 176.408 176.094 -0.167 0.000 1.543 160 V CA -0.025 62.216 62.300 -0.098 0.000 1.028 160 V CB 0.212 32.018 31.823 -0.029 0.000 0.840 160 V HN 0.065 nan 8.190 nan 0.000 0.435 161 A N 0.069 122.703 122.820 -0.309 0.000 2.414 161 A HA 0.889 5.300 4.320 0.151 0.000 0.306 161 A C -1.374 175.910 177.584 -0.500 0.000 1.054 161 A CA -0.514 51.354 52.037 -0.281 0.000 0.724 161 A CB 1.047 19.949 19.000 -0.163 0.000 1.267 161 A HN 0.614 nan 8.150 nan 0.000 0.418 162 H N 0.340 119.373 119.070 -0.061 0.000 2.866 162 H HA 0.524 5.166 4.556 0.143 0.000 0.287 162 H C -0.399 174.899 175.328 -0.050 0.000 1.106 162 H CA -0.414 55.594 56.048 -0.066 0.000 1.396 162 H CB 1.453 31.178 29.762 -0.062 0.000 1.469 162 H HN 0.698 nan 8.280 nan 0.000 0.500 163 V N 0.001 119.922 119.914 0.013 0.000 3.007 163 V HA 0.440 4.651 4.120 0.151 0.000 0.311 163 V C 1.041 177.144 176.094 0.015 0.000 1.120 163 V CA -0.613 61.697 62.300 0.016 0.000 0.980 163 V CB 2.015 33.838 31.823 0.001 0.000 1.033 163 V HN 0.722 nan 8.190 nan 0.000 0.429 164 T N -1.512 113.075 114.554 0.055 0.000 3.085 164 T HA 0.166 4.607 4.350 0.151 0.000 0.263 164 T C 0.771 175.554 174.700 0.139 0.000 1.127 164 T CA 0.974 63.150 62.100 0.126 0.000 1.103 164 T CB -0.080 68.870 68.868 0.137 0.000 0.921 164 T HN 1.189 nan 8.240 nan 0.000 0.510 165 S N 0.654 116.393 115.700 0.066 0.000 2.575 165 S HA 0.390 4.951 4.470 0.151 0.000 0.278 165 S C 0.923 175.538 174.600 0.025 0.000 1.139 165 S CA -1.062 57.170 58.200 0.054 0.000 0.954 165 S CB 1.480 64.714 63.200 0.057 0.000 1.054 165 S HN 0.483 nan 8.310 nan 0.000 0.483 166 R N 3.386 123.892 120.500 0.010 0.000 2.293 166 R HA 0.009 4.440 4.340 0.151 0.000 0.219 166 R C 0.952 177.326 176.300 0.122 0.000 1.091 166 R CA 1.159 57.282 56.100 0.038 0.000 1.004 166 R CB -0.385 29.922 30.300 0.013 0.000 0.865 166 R HN 0.505 nan 8.270 nan 0.000 0.469 167 K N 0.373 120.806 120.400 0.056 0.000 2.442 167 K HA 0.008 4.419 4.320 0.151 0.000 0.198 167 K C 0.358 176.978 176.600 0.034 0.000 1.042 167 K CA 0.587 56.865 56.287 -0.014 0.000 0.958 167 K CB 0.086 32.554 32.500 -0.054 0.000 0.766 167 K HN 0.177 nan 8.250 nan 0.000 0.474 168 c N 2.304 120.969 118.600 0.108 0.000 3.305 168 c HA 0.110 4.770 4.570 0.151 0.000 0.566 168 c C 1.356 175.543 174.090 0.161 0.000 1.178 168 c CA -0.771 55.612 56.329 0.090 0.000 1.317 168 c CB -2.255 40.281 42.510 0.044 0.000 1.634 168 c HN 0.355 nan 8.230 nan 0.000 0.643 169 Y N 1.580 121.843 120.300 -0.061 0.000 2.145 169 Y HA 0.092 4.734 4.550 0.155 0.000 0.286 169 Y C 1.858 177.685 175.900 -0.122 0.000 1.145 169 Y CA 1.543 59.592 58.100 -0.085 0.000 1.148 169 Y CB -0.630 37.787 38.460 -0.071 0.000 0.981 169 Y HN 0.500 nan 8.280 nan 0.000 0.507 170 G N -2.962 105.883 108.800 0.076 0.000 2.949 170 G HA2 0.385 4.436 3.960 0.151 0.000 0.285 170 G HA3 0.385 4.436 3.960 0.151 0.000 0.285 170 G C -2.171 172.718 174.900 -0.018 0.000 1.395 170 G CA -1.165 43.918 45.100 -0.027 0.000 0.901 170 G HN -0.237 nan 8.290 nan 0.000 0.519 171 P HA -0.182 nan 4.420 nan 0.000 0.216 171 P C 2.228 179.523 177.300 -0.008 0.000 1.157 171 P CA 2.218 65.308 63.100 -0.016 0.000 0.880 171 P CB 0.250 31.942 31.700 -0.014 0.000 0.791 172 S N -0.987 114.708 115.700 -0.009 0.000 2.353 172 S HA -0.202 4.359 4.470 0.151 0.000 0.222 172 S C 2.003 176.597 174.600 -0.010 0.000 1.035 172 S CA 1.674 59.869 58.200 -0.008 0.000 1.025 172 S CB -1.133 62.061 63.200 -0.010 0.000 0.902 172 S HN 0.089 nan 8.310 nan 0.000 0.440 173 A N 0.213 123.026 122.820 -0.012 0.000 1.969 173 A HA -0.008 4.403 4.320 0.151 0.000 0.218 173 A C 2.325 179.906 177.584 -0.005 0.000 1.169 173 A CA 2.075 54.101 52.037 -0.017 0.000 0.635 173 A CB -1.329 17.651 19.000 -0.034 0.000 0.810 173 A HN 0.615 nan 8.150 nan 0.000 0.445 174 T N -0.060 114.496 114.554 0.003 0.000 2.737 174 T HA -0.098 4.343 4.350 0.151 0.000 0.265 174 T C 2.248 176.950 174.700 0.003 0.000 1.038 174 T CA 1.663 63.767 62.100 0.007 0.000 1.144 174 T CB -0.341 68.530 68.868 0.006 0.000 0.866 174 T HN 0.472 nan 8.240 nan 0.000 0.434 175 S N 0.861 116.562 115.700 0.000 0.000 2.383 175 S HA -0.147 4.413 4.470 0.151 0.000 0.229 175 S C 2.048 176.647 174.600 -0.002 0.000 1.030 175 S CA 1.259 59.459 58.200 -0.000 0.000 1.002 175 S CB -0.241 62.958 63.200 -0.001 0.000 0.829 175 S HN 0.597 nan 8.310 nan 0.000 0.467 176 E N 0.832 121.029 120.200 -0.004 0.000 2.021 176 E HA -0.074 4.366 4.350 0.151 0.000 0.189 176 E C 1.715 178.313 176.600 -0.005 0.000 0.980 176 E CA 0.915 57.311 56.400 -0.007 0.000 0.803 176 E CB 0.044 29.737 29.700 -0.012 0.000 0.766 176 E HN 0.361 nan 8.360 nan 0.000 0.449 177 K N -1.113 119.286 120.400 -0.003 0.000 2.308 177 K HA 0.152 4.563 4.320 0.151 0.000 0.197 177 K C 0.338 176.944 176.600 0.010 0.000 1.049 177 K CA 0.268 56.555 56.287 0.001 0.000 0.991 177 K CB 0.845 33.343 32.500 -0.002 0.000 0.836 177 K HN 0.097 nan 8.250 nan 0.000 0.500 178 c N 2.228 120.835 118.600 0.012 0.000 3.290 178 c HA 0.245 4.906 4.570 0.151 0.000 0.206 178 c C -1.683 172.415 174.090 0.013 0.000 1.639 178 c CA -1.330 55.010 56.329 0.018 0.000 1.408 178 c CB 0.304 42.829 42.510 0.024 0.000 2.197 178 c HN 0.251 nan 8.230 nan 0.000 0.508 179 P HA -0.136 nan 4.420 nan 0.000 0.216 179 P C 1.748 179.051 177.300 0.006 0.000 1.150 179 P CA 2.011 65.114 63.100 0.005 0.000 0.843 179 P CB 0.130 31.831 31.700 0.002 0.000 0.787 180 G N -0.010 108.794 108.800 0.007 0.000 2.475 180 G HA2 -0.272 3.778 3.960 0.151 0.000 0.220 180 G HA3 -0.272 3.778 3.960 0.151 0.000 0.220 180 G C 1.342 176.247 174.900 0.009 0.000 1.125 180 G CA 0.962 46.066 45.100 0.007 0.000 0.755 180 G HN 0.378 nan 8.290 nan 0.000 0.565 181 N N 0.340 119.048 118.700 0.013 0.000 2.422 181 N HA 0.320 5.151 4.740 0.151 0.000 0.181 181 N C 0.990 176.508 175.510 0.012 0.000 1.080 181 N CA 0.077 53.136 53.050 0.015 0.000 0.893 181 N CB 0.255 38.754 38.487 0.021 0.000 0.973 181 N HN 0.339 nan 8.380 nan 0.000 0.456 182 A N 0.709 123.534 122.820 0.009 0.000 2.477 182 A HA 0.084 4.495 4.320 0.151 0.000 0.246 182 A C 1.199 178.789 177.584 0.010 0.000 1.078 182 A CA -0.295 51.747 52.037 0.008 0.000 0.770 182 A CB 0.241 19.244 19.000 0.005 0.000 1.011 182 A HN 0.247 nan 8.150 nan 0.000 0.494 183 L N 1.725 122.956 121.223 0.013 0.000 2.042 183 L HA -0.167 4.264 4.340 0.151 0.000 0.210 183 L C 2.551 179.430 176.870 0.014 0.000 1.076 183 L CA 2.664 57.515 54.840 0.020 0.000 0.749 183 L CB -0.380 41.698 42.059 0.031 0.000 0.893 183 L HN 0.891 nan 8.230 nan 0.000 0.432 184 E N -0.406 119.800 120.200 0.011 0.000 2.427 184 E HA -0.197 4.244 4.350 0.151 0.000 0.196 184 E C 1.347 177.949 176.600 0.002 0.000 1.028 184 E CA 0.895 57.298 56.400 0.006 0.000 0.864 184 E CB -0.209 29.494 29.700 0.005 0.000 0.813 184 E HN 0.525 nan 8.360 nan 0.000 0.514 185 K N -0.063 120.339 120.400 0.003 0.000 2.397 185 K HA 0.233 4.643 4.320 0.151 0.000 0.202 185 K C 0.594 177.195 176.600 0.001 0.000 1.022 185 K CA 0.375 56.662 56.287 0.001 0.000 1.141 185 K CB 0.719 33.220 32.500 0.001 0.000 0.857 185 K HN 0.279 nan 8.250 nan 0.000 0.514 186 G N 0.687 109.488 108.800 0.002 0.000 2.176 186 G HA2 -0.213 3.838 3.960 0.151 0.000 0.232 186 G HA3 -0.213 3.838 3.960 0.151 0.000 0.232 186 G C 0.397 175.298 174.900 0.002 0.000 0.986 186 G CA -0.307 44.793 45.100 0.000 0.000 0.643 186 G HN 0.479 nan 8.290 nan 0.000 0.522 187 G N -0.635 108.168 108.800 0.006 0.000 2.543 187 G HA2 0.547 4.598 3.960 0.151 0.000 0.290 187 G HA3 0.547 4.598 3.960 0.151 0.000 0.290 187 G C 0.827 175.735 174.900 0.014 0.000 1.310 187 G CA 0.125 45.230 45.100 0.007 0.000 1.025 187 G HN 0.264 nan 8.290 nan 0.000 0.502 188 K N -0.425 119.984 120.400 0.016 0.000 2.366 188 K HA 0.272 4.683 4.320 0.151 0.000 0.198 188 K C 1.125 177.744 176.600 0.031 0.000 1.044 188 K CA 0.766 57.069 56.287 0.027 0.000 0.973 188 K CB 0.022 32.542 32.500 0.032 0.000 0.767 188 K HN 0.898 nan 8.250 nan 0.000 0.475 189 G N 0.886 109.699 108.800 0.022 0.000 2.408 189 G HA2 -0.184 3.867 3.960 0.151 0.000 0.682 189 G HA3 -0.184 3.867 3.960 0.151 0.000 0.682 189 G C -0.444 174.455 174.900 -0.001 0.000 1.303 189 G CA -0.510 44.598 45.100 0.012 0.000 0.966 189 G HN 0.174 nan 8.290 nan 0.000 0.560 190 S N -0.870 114.819 115.700 -0.018 0.000 2.596 190 S HA 0.452 5.013 4.470 0.151 0.000 0.260 190 S C 1.868 176.433 174.600 -0.058 0.000 1.336 190 S CA 0.238 58.419 58.200 -0.032 0.000 0.993 190 S CB 0.733 63.904 63.200 -0.048 0.000 0.923 190 S HN 0.968 nan 8.310 nan 0.000 0.567 191 I N 1.021 121.551 120.570 -0.067 0.000 2.151 191 I HA -0.239 4.021 4.170 0.151 0.000 0.243 191 I C 2.745 178.764 176.117 -0.163 0.000 1.080 191 I CA 1.913 63.146 61.300 -0.112 0.000 1.339 191 I CB -1.058 36.861 38.000 -0.136 0.000 1.039 191 I HN 0.754 nan 8.210 nan 0.000 0.409 192 T N -0.108 114.307 114.554 -0.231 0.000 2.746 192 T HA -0.183 4.258 4.350 0.151 0.000 0.267 192 T C 1.741 176.274 174.700 -0.278 0.000 1.039 192 T CA 1.423 63.304 62.100 -0.366 0.000 1.142 192 T CB -0.274 68.219 68.868 -0.625 0.000 0.866 192 T HN 0.428 nan 8.240 nan 0.000 0.444 193 E N 0.963 121.049 120.200 -0.189 0.000 2.106 193 E HA -0.128 4.313 4.350 0.151 0.000 0.192 193 E C 2.530 179.092 176.600 -0.063 0.000 0.984 193 E CA 0.884 57.216 56.400 -0.115 0.000 0.806 193 E CB -0.092 29.575 29.700 -0.054 0.000 0.750 193 E HN 0.552 nan 8.360 nan 0.000 0.458 194 Q N 0.490 120.259 119.800 -0.051 0.000 2.119 194 Q HA -0.110 4.321 4.340 0.151 0.000 0.201 194 Q C 2.410 178.402 176.000 -0.014 0.000 0.972 194 Q CA 0.662 56.458 55.803 -0.012 0.000 0.847 194 Q CB -0.101 28.635 28.738 -0.002 0.000 0.903 194 Q HN 0.301 nan 8.270 nan 0.000 0.433 195 L N 0.778 121.970 121.223 -0.052 0.000 2.013 195 L HA -0.252 4.178 4.340 0.151 0.000 0.212 195 L C 2.101 178.979 176.870 0.013 0.000 1.073 195 L CA 1.361 56.185 54.840 -0.027 0.000 0.753 195 L CB -0.191 41.835 42.059 -0.055 0.000 0.890 195 L HN 0.236 nan 8.230 nan 0.000 0.432 196 L N -0.270 120.929 121.223 -0.040 0.000 2.083 196 L HA -0.226 4.205 4.340 0.151 0.000 0.209 196 L C 2.361 179.288 176.870 0.095 0.000 1.083 196 L CA 1.091 55.919 54.840 -0.019 0.000 0.752 196 L CB -0.839 41.123 42.059 -0.162 0.000 0.899 196 L HN 0.390 nan 8.230 nan 0.000 0.433 197 N N 0.460 119.189 118.700 0.048 0.000 2.120 197 N HA -0.144 4.687 4.740 0.151 0.000 0.188 197 N C 1.922 177.482 175.510 0.083 0.000 1.024 197 N CA 1.556 54.649 53.050 0.071 0.000 0.852 197 N CB -0.358 38.169 38.487 0.067 0.000 1.003 197 N HN 0.298 nan 8.380 nan 0.000 0.424 198 A N 0.722 123.590 122.820 0.079 0.000 1.940 198 A HA -0.120 4.291 4.320 0.151 0.000 0.219 198 A C 1.033 178.668 177.584 0.086 0.000 1.176 198 A CA 0.998 53.081 52.037 0.077 0.000 0.631 198 A CB -0.493 18.546 19.000 0.065 0.000 0.814 198 A HN 0.424 nan 8.150 nan 0.000 0.446 199 R N -1.647 118.933 120.500 0.134 0.000 3.146 199 R HA -0.168 4.263 4.340 0.151 0.000 0.250 199 R C 0.162 176.498 176.300 0.060 0.000 0.912 199 R CA 0.091 56.259 56.100 0.113 0.000 0.633 199 R CB -1.949 28.352 30.300 0.002 0.000 1.180 199 R HN 0.893 nan 8.270 nan 0.000 0.464 200 A N 0.992 123.874 122.820 0.103 0.000 2.466 200 A HA 0.044 4.455 4.320 0.151 0.000 0.238 200 A C 1.125 178.736 177.584 0.045 0.000 1.074 200 A CA 0.239 52.325 52.037 0.083 0.000 0.774 200 A CB 0.260 19.323 19.000 0.105 0.000 1.015 200 A HN 0.584 nan 8.150 nan 0.000 0.498 201 D N -0.263 120.152 120.400 0.026 0.000 2.144 201 D HA -0.031 4.700 4.640 0.151 0.000 0.200 201 D C 0.016 176.310 176.300 -0.011 0.000 0.978 201 D CA 1.566 55.558 54.000 -0.014 0.000 0.833 201 D CB 0.046 40.836 40.800 -0.016 0.000 0.961 201 D HN 0.208 nan 8.370 nan 0.000 0.470 202 V N 0.799 120.716 119.914 0.006 0.000 2.569 202 V HA 0.258 4.468 4.120 0.151 0.000 0.301 202 V C -0.465 175.645 176.094 0.027 0.000 1.044 202 V CA -0.498 61.802 62.300 -0.000 0.000 0.874 202 V CB 2.219 34.012 31.823 -0.050 0.000 1.002 202 V HN -0.127 nan 8.190 nan 0.000 0.424 203 T N 6.695 121.271 114.554 0.037 0.000 2.881 203 T HA 0.715 5.156 4.350 0.151 0.000 0.291 203 T C -0.740 173.964 174.700 0.006 0.000 0.990 203 T CA -0.340 61.780 62.100 0.032 0.000 0.976 203 T CB 0.976 69.871 68.868 0.046 0.000 0.970 203 T HN 0.382 nan 8.240 nan 0.000 0.438 204 L N 2.729 123.976 121.223 0.039 0.000 2.409 204 L HA 0.879 5.310 4.340 0.151 0.000 0.272 204 L C 0.494 177.442 176.870 0.130 0.000 0.980 204 L CA -0.583 54.327 54.840 0.115 0.000 0.826 204 L CB 1.968 44.165 42.059 0.230 0.000 1.268 204 L HN 0.907 nan 8.230 nan 0.000 0.407 205 G N 1.368 110.244 108.800 0.127 0.000 2.393 205 G HA2 0.496 4.546 3.960 0.151 0.000 0.264 205 G HA3 0.496 4.546 3.960 0.151 0.000 0.264 205 G C -0.888 174.072 174.900 0.099 0.000 1.221 205 G CA 0.053 45.238 45.100 0.142 0.000 0.912 205 G HN 0.746 nan 8.290 nan 0.000 0.483 206 G N -2.055 106.784 108.800 0.064 0.000 2.543 206 G HA2 0.603 4.654 3.960 0.151 0.000 0.267 206 G HA3 0.603 4.654 3.960 0.151 0.000 0.267 206 G C 1.032 175.940 174.900 0.013 0.000 1.406 206 G CA 0.517 45.641 45.100 0.040 0.000 1.048 206 G HN 2.320 nan 8.290 nan 0.000 0.548 207 G N -2.250 106.572 108.800 0.038 0.000 2.140 207 G HA2 0.146 4.196 3.960 0.151 0.000 0.211 207 G HA3 0.146 4.196 3.960 0.151 0.000 0.211 207 G C 1.150 176.143 174.900 0.155 0.000 1.013 207 G CA 0.987 46.136 45.100 0.082 0.000 0.705 207 G HN 1.596 nan 8.290 nan 0.000 0.508 208 A N 0.033 122.886 122.820 0.056 0.000 1.978 208 A HA -0.013 4.398 4.320 0.151 0.000 0.220 208 A C 2.179 179.861 177.584 0.163 0.000 1.170 208 A CA 2.472 54.537 52.037 0.047 0.000 0.636 208 A CB -0.355 18.611 19.000 -0.057 0.000 0.810 208 A HN 0.708 nan 8.150 nan 0.000 0.448 209 K N -0.753 119.722 120.400 0.125 0.000 2.034 209 K HA -0.196 4.215 4.320 0.151 0.000 0.214 209 K C 1.876 178.545 176.600 0.114 0.000 1.051 209 K CA 2.078 58.428 56.287 0.105 0.000 0.931 209 K CB -0.421 32.133 32.500 0.091 0.000 0.715 209 K HN 0.450 nan 8.250 nan 0.000 0.446 210 T N 0.490 115.117 114.554 0.121 0.000 2.915 210 T HA -0.084 4.357 4.350 0.151 0.000 0.269 210 T C 1.297 175.959 174.700 -0.064 0.000 1.071 210 T CA 1.056 63.166 62.100 0.016 0.000 1.132 210 T CB -0.240 68.606 68.868 -0.036 0.000 0.878 210 T HN 0.179 nan 8.240 nan 0.000 0.479 211 F N 1.401 121.321 119.950 -0.050 0.000 2.546 211 F HA 0.167 4.783 4.527 0.148 0.000 0.298 211 F C 2.348 178.116 175.800 -0.054 0.000 1.120 211 F CA 0.187 58.142 58.000 -0.075 0.000 1.456 211 F CB -0.403 38.529 39.000 -0.112 0.000 1.088 211 F HN 0.142 nan 8.300 nan 0.000 0.572 212 A N -0.702 122.186 122.820 0.113 0.000 2.119 212 A HA -0.035 4.376 4.320 0.151 0.000 0.216 212 A C 1.049 178.651 177.584 0.029 0.000 1.152 212 A CA 0.213 52.286 52.037 0.060 0.000 0.708 212 A CB -0.504 18.525 19.000 0.048 0.000 0.805 212 A HN 0.272 nan 8.150 nan 0.000 0.460 213 E N 0.921 121.125 120.200 0.006 0.000 2.390 213 E HA 0.284 4.724 4.350 0.151 0.000 0.261 213 E C -0.017 176.580 176.600 -0.006 0.000 1.076 213 E CA 0.331 56.727 56.400 -0.008 0.000 0.905 213 E CB 0.562 30.244 29.700 -0.029 0.000 0.984 213 E HN 0.449 nan 8.360 nan 0.000 0.427 214 T N -1.436 113.121 114.554 0.005 0.000 2.902 214 T HA 0.592 5.033 4.350 0.151 0.000 0.283 214 T C 0.019 174.730 174.700 0.019 0.000 1.009 214 T CA -1.098 61.013 62.100 0.018 0.000 1.051 214 T CB 1.620 70.503 68.868 0.026 0.000 0.999 214 T HN 0.478 nan 8.240 nan 0.000 0.474 215 A N 1.883 124.727 122.820 0.040 0.000 2.407 215 A HA 0.501 4.912 4.320 0.151 0.000 0.248 215 A C 1.459 179.069 177.584 0.043 0.000 1.082 215 A CA -0.097 51.970 52.037 0.050 0.000 0.785 215 A CB -0.051 19.013 19.000 0.107 0.000 1.020 215 A HN 1.161 nan 8.150 nan 0.000 0.489 216 T N -1.749 112.825 114.554 0.033 0.000 3.069 216 T HA 0.573 5.014 4.350 0.151 0.000 0.252 216 T C 0.413 175.125 174.700 0.020 0.000 1.053 216 T CA 0.709 62.822 62.100 0.022 0.000 0.964 216 T CB -0.246 68.630 68.868 0.014 0.000 1.005 216 T HN 1.849 nan 8.240 nan 0.000 0.532 217 A N -0.506 122.332 122.820 0.030 0.000 2.467 217 A HA 0.817 5.228 4.320 0.151 0.000 0.301 217 A C 0.319 177.917 177.584 0.023 0.000 1.126 217 A CA -0.207 51.840 52.037 0.016 0.000 0.632 217 A CB 0.481 19.487 19.000 0.011 0.000 1.331 217 A HN 1.533 nan 8.150 nan 0.000 0.482 218 G N -0.723 108.069 108.800 -0.014 0.000 2.760 218 G HA2 -0.030 4.021 3.960 0.151 0.000 0.246 218 G HA3 -0.030 4.021 3.960 0.151 0.000 0.246 218 G C 0.553 175.350 174.900 -0.171 0.000 1.359 218 G CA 0.922 45.991 45.100 -0.052 0.000 0.861 218 G HN 1.507 nan 8.290 nan 0.000 0.541 219 E N -0.892 119.053 120.200 -0.426 0.000 2.160 219 E HA -0.095 4.346 4.350 0.151 0.000 0.195 219 E C 1.046 177.194 176.600 -0.754 0.000 0.991 219 E CA 1.725 57.643 56.400 -0.803 0.000 0.810 219 E CB -0.073 28.725 29.700 -1.504 0.000 0.742 219 E HN 0.543 nan 8.360 nan 0.000 0.466 220 W N 1.794 123.099 121.300 0.009 0.000 3.015 220 W HA 0.232 4.983 4.660 0.152 0.000 0.429 220 W C 0.114 176.635 176.519 0.003 0.000 0.976 220 W CA -0.723 56.628 57.345 0.009 0.000 2.086 220 W CB -0.504 28.965 29.460 0.014 0.000 1.125 220 W HN 0.125 nan 8.180 nan 0.000 0.721 221 Q N 0.419 120.273 119.800 0.090 0.000 2.283 221 Q HA 0.235 4.665 4.340 0.151 0.000 0.301 221 Q C 1.464 177.504 176.000 0.066 0.000 1.063 221 Q CA 2.101 57.943 55.803 0.065 0.000 0.952 221 Q CB 0.507 29.255 28.738 0.016 0.000 1.166 221 Q HN 0.501 nan 8.270 nan 0.000 0.381 222 G N 3.240 112.077 108.800 0.062 0.000 2.253 222 G HA2 -0.269 3.782 3.960 0.151 0.000 0.251 222 G HA3 -0.269 3.782 3.960 0.151 0.000 0.251 222 G C -0.218 174.720 174.900 0.062 0.000 0.998 222 G CA 0.280 45.410 45.100 0.050 0.000 0.621 222 G HN 0.563 nan 8.290 nan 0.000 0.524 223 K N 1.814 122.272 120.400 0.096 0.000 2.144 223 K HA 0.489 4.900 4.320 0.151 0.000 0.270 223 K C 1.095 177.739 176.600 0.073 0.000 1.005 223 K CA 0.196 56.542 56.287 0.098 0.000 0.932 223 K CB 0.963 33.557 32.500 0.158 0.000 1.021 223 K HN 0.402 nan 8.250 nan 0.000 0.462 224 T N -0.905 113.680 114.554 0.052 0.000 2.855 224 T HA 0.064 4.505 4.350 0.151 0.000 0.314 224 T C 1.546 176.263 174.700 0.029 0.000 1.077 224 T CA -0.376 61.746 62.100 0.037 0.000 1.095 224 T CB 0.354 69.245 68.868 0.039 0.000 0.987 224 T HN 0.477 nan 8.240 nan 0.000 0.546 225 L N 0.340 121.569 121.223 0.010 0.000 2.201 225 L HA 0.001 4.432 4.340 0.151 0.000 0.212 225 L C 3.158 180.090 176.870 0.103 0.000 1.105 225 L CA 1.199 56.028 54.840 -0.019 0.000 0.775 225 L CB -0.604 41.340 42.059 -0.192 0.000 0.913 225 L HN 0.782 nan 8.230 nan 0.000 0.440 226 R N 0.846 121.441 120.500 0.160 0.000 2.073 226 R HA -0.200 4.231 4.340 0.151 0.000 0.234 226 R C 2.106 178.399 176.300 -0.011 0.000 1.134 226 R CA 1.804 57.945 56.100 0.069 0.000 0.952 226 R CB -0.076 30.241 30.300 0.028 0.000 0.850 226 R HN 0.387 nan 8.270 nan 0.000 0.433 227 E N 0.046 120.249 120.200 0.005 0.000 2.110 227 E HA -0.268 4.173 4.350 0.151 0.000 0.193 227 E C 2.077 178.658 176.600 -0.031 0.000 0.988 227 E CA 1.302 57.704 56.400 0.004 0.000 0.804 227 E CB -0.071 29.651 29.700 0.037 0.000 0.745 227 E HN 0.459 nan 8.360 nan 0.000 0.458 228 Q N 0.684 120.435 119.800 -0.083 0.000 2.061 228 Q HA -0.221 4.210 4.340 0.151 0.000 0.204 228 Q C 2.205 178.009 176.000 -0.327 0.000 0.984 228 Q CA 1.617 57.239 55.803 -0.303 0.000 0.846 228 Q CB -0.165 28.371 28.738 -0.337 0.000 0.902 228 Q HN 0.261 nan 8.270 nan 0.000 0.421 229 A N 0.747 123.438 122.820 -0.215 0.000 1.883 229 A HA -0.291 4.120 4.320 0.151 0.000 0.217 229 A C 1.980 179.566 177.584 0.002 0.000 1.186 229 A CA 1.874 53.789 52.037 -0.204 0.000 0.624 229 A CB -0.740 18.029 19.000 -0.385 0.000 0.822 229 A HN 0.603 nan 8.150 nan 0.000 0.444 230 Q N -0.564 119.218 119.800 -0.030 0.000 2.045 230 Q HA -0.184 4.247 4.340 0.151 0.000 0.206 230 Q C 2.421 178.437 176.000 0.027 0.000 0.991 230 Q CA 1.630 57.440 55.803 0.011 0.000 0.851 230 Q CB -0.510 28.226 28.738 -0.003 0.000 0.911 230 Q HN 0.672 nan 8.270 nan 0.000 0.418 231 A N 1.382 124.208 122.820 0.009 0.000 1.978 231 A HA -0.189 4.222 4.320 0.151 0.000 0.220 231 A C 1.846 179.470 177.584 0.066 0.000 1.170 231 A CA 1.367 53.442 52.037 0.064 0.000 0.636 231 A CB -0.344 18.744 19.000 0.146 0.000 0.810 231 A HN 0.229 nan 8.150 nan 0.000 0.448 232 R N -1.638 118.854 120.500 -0.013 0.000 2.334 232 R HA 0.259 4.689 4.340 0.151 0.000 0.220 232 R C 1.103 177.414 176.300 0.018 0.000 0.917 232 R CA 0.499 56.605 56.100 0.010 0.000 1.073 232 R CB 0.048 30.296 30.300 -0.087 0.000 1.056 232 R HN 0.673 nan 8.270 nan 0.000 0.506 233 G N 0.210 109.032 108.800 0.037 0.000 2.157 233 G HA2 -0.291 3.759 3.960 0.151 0.000 0.239 233 G HA3 -0.291 3.759 3.960 0.151 0.000 0.239 233 G C -0.213 174.652 174.900 -0.060 0.000 0.982 233 G CA -0.492 44.595 45.100 -0.022 0.000 0.650 233 G HN 0.257 nan 8.290 nan 0.000 0.527 234 Y N 1.254 121.513 120.300 -0.067 0.000 2.497 234 Y HA 0.359 4.998 4.550 0.147 0.000 0.334 234 Y C 1.418 177.274 175.900 -0.074 0.000 1.199 234 Y CA 0.441 58.496 58.100 -0.075 0.000 1.425 234 Y CB 0.539 38.941 38.460 -0.096 0.000 1.291 234 Y HN 0.271 nan 8.280 nan 0.000 0.562 235 Q N 3.793 123.638 119.800 0.076 0.000 2.337 235 Q HA 0.339 4.770 4.340 0.151 0.000 0.255 235 Q C -1.150 174.851 176.000 0.001 0.000 0.997 235 Q CA -0.255 55.560 55.803 0.022 0.000 0.925 235 Q CB 0.687 29.423 28.738 -0.003 0.000 1.212 235 Q HN 0.502 nan 8.270 nan 0.000 0.436 236 L N 3.697 124.894 121.223 -0.043 0.000 2.275 236 L HA 0.549 4.980 4.340 0.151 0.000 0.288 236 L C -0.131 176.664 176.870 -0.125 0.000 1.046 236 L CA -0.863 53.902 54.840 -0.125 0.000 0.805 236 L CB 1.150 43.115 42.059 -0.157 0.000 1.193 236 L HN 0.386 nan 8.230 nan 0.000 0.426 237 V N -0.156 119.647 119.914 -0.185 0.000 3.001 237 V HA 0.759 4.970 4.120 0.151 0.000 0.314 237 V C 0.156 176.082 176.094 -0.280 0.000 1.099 237 V CA -0.019 62.197 62.300 -0.141 0.000 0.989 237 V CB 1.974 33.785 31.823 -0.021 0.000 1.040 237 V HN 0.789 nan 8.190 nan 0.000 0.434 238 S N -0.662 114.974 115.700 -0.106 0.000 2.820 238 S HA 0.352 4.913 4.470 0.151 0.000 0.265 238 S C -0.106 174.628 174.600 0.223 0.000 1.043 238 S CA 0.382 58.522 58.200 -0.101 0.000 1.245 238 S CB -0.162 62.988 63.200 -0.083 0.000 1.187 238 S HN 1.300 nan 8.310 nan 0.000 0.673 239 D N -0.118 120.488 120.400 0.343 0.000 2.692 239 D HA 0.661 5.392 4.640 0.151 0.000 0.303 239 D C 1.009 177.404 176.300 0.160 0.000 1.278 239 D CA -0.175 53.991 54.000 0.277 0.000 0.852 239 D CB 0.815 41.684 40.800 0.116 0.000 1.375 239 D HN 0.030 nan 8.370 nan 0.000 0.453 240 A N 0.081 122.896 122.820 -0.009 0.000 1.902 240 A HA 0.153 4.564 4.320 0.151 0.000 0.217 240 A C 2.121 179.699 177.584 -0.011 0.000 1.181 240 A CA 2.897 54.890 52.037 -0.073 0.000 0.623 240 A CB -1.310 17.632 19.000 -0.096 0.000 0.818 240 A HN 0.785 nan 8.150 nan 0.000 0.443 241 A N 0.300 123.126 122.820 0.010 0.000 1.898 241 A HA -0.073 4.338 4.320 0.151 0.000 0.216 241 A C 2.510 180.110 177.584 0.026 0.000 1.181 241 A CA 2.284 54.328 52.037 0.012 0.000 0.620 241 A CB -0.966 18.040 19.000 0.010 0.000 0.819 241 A HN 0.921 nan 8.150 nan 0.000 0.442 242 S N -0.187 115.543 115.700 0.049 0.000 2.383 242 S HA -0.134 4.427 4.470 0.151 0.000 0.227 242 S C 1.839 176.477 174.600 0.063 0.000 1.026 242 S CA 1.353 59.582 58.200 0.049 0.000 0.981 242 S CB -0.665 62.562 63.200 0.045 0.000 0.818 242 S HN 0.413 nan 8.310 nan 0.000 0.472 243 L N 2.845 124.135 121.223 0.112 0.000 2.046 243 L HA -0.030 4.401 4.340 0.151 0.000 0.208 243 L C 1.860 178.752 176.870 0.035 0.000 1.077 243 L CA 1.787 56.693 54.840 0.110 0.000 0.747 243 L CB -1.304 40.846 42.059 0.150 0.000 0.896 243 L HN 0.337 nan 8.230 nan 0.000 0.432 244 N N -0.895 117.813 118.700 0.012 0.000 2.149 244 N HA -0.217 4.614 4.740 0.151 0.000 0.188 244 N C 1.800 177.309 175.510 -0.002 0.000 1.019 244 N CA 1.354 54.401 53.050 -0.005 0.000 0.857 244 N CB -0.202 38.278 38.487 -0.011 0.000 0.997 244 N HN 0.560 nan 8.380 nan 0.000 0.426 245 S N 0.441 116.144 115.700 0.005 0.000 2.442 245 S HA -0.033 4.528 4.470 0.151 0.000 0.236 245 S C 0.832 175.432 174.600 -0.001 0.000 1.007 245 S CA 0.160 58.361 58.200 0.002 0.000 0.965 245 S CB -0.466 62.737 63.200 0.004 0.000 0.773 245 S HN -0.028 nan 8.310 nan 0.000 0.504 246 V N 2.441 122.355 119.914 0.001 0.000 2.529 246 V HA 0.157 4.368 4.120 0.151 0.000 0.292 246 V C 1.545 177.631 176.094 -0.013 0.000 1.028 246 V CA 0.794 63.090 62.300 -0.006 0.000 1.074 246 V CB 0.777 32.598 31.823 -0.002 0.000 0.958 246 V HN 0.571 nan 8.190 nan 0.000 0.481 247 T N 3.383 117.928 114.554 -0.015 0.000 2.990 247 T HA 0.162 4.603 4.350 0.151 0.000 0.249 247 T C 0.407 175.094 174.700 -0.022 0.000 1.039 247 T CA 0.582 62.672 62.100 -0.017 0.000 1.036 247 T CB 0.062 68.923 68.868 -0.012 0.000 0.994 247 T HN 0.924 nan 8.240 nan 0.000 0.489 248 E N -0.361 119.823 120.200 -0.025 0.000 2.407 248 E HA 0.658 5.099 4.350 0.151 0.000 0.279 248 E C -1.759 174.819 176.600 -0.037 0.000 1.012 248 E CA -1.367 55.014 56.400 -0.031 0.000 0.800 248 E CB 1.660 31.346 29.700 -0.025 0.000 1.276 248 E HN 0.084 nan 8.360 nan 0.000 0.452 249 A N 1.881 124.674 122.820 -0.045 0.000 2.437 249 A HA 0.734 5.145 4.320 0.151 0.000 0.293 249 A C -1.329 176.224 177.584 -0.052 0.000 1.038 249 A CA -0.443 51.563 52.037 -0.051 0.000 0.708 249 A CB 1.005 19.973 19.000 -0.052 0.000 1.251 249 A HN 0.853 nan 8.150 nan 0.000 0.409 250 N N 0.493 119.157 118.700 -0.060 0.000 3.378 250 N HA 0.218 5.049 4.740 0.151 0.000 0.294 250 N C 0.101 175.563 175.510 -0.079 0.000 1.544 250 N CA -0.664 52.355 53.050 -0.052 0.000 0.872 250 N CB 0.308 38.773 38.487 -0.036 0.000 1.670 250 N HN 0.164 nan 8.380 nan 0.000 0.551 251 Q N -0.689 119.073 119.800 -0.064 0.000 2.291 251 Q HA -0.028 4.402 4.340 0.151 0.000 0.205 251 Q C 0.766 176.701 176.000 -0.109 0.000 0.970 251 Q CA 1.554 57.306 55.803 -0.085 0.000 0.876 251 Q CB -0.214 28.495 28.738 -0.048 0.000 0.935 251 Q HN 0.585 nan 8.270 nan 0.000 0.455 252 Q N 0.619 120.368 119.800 -0.085 0.000 2.163 252 Q HA -0.033 4.398 4.340 0.151 0.000 0.198 252 Q C 0.201 176.137 176.000 -0.106 0.000 0.954 252 Q CA 1.088 56.844 55.803 -0.079 0.000 0.851 252 Q CB 0.290 29.000 28.738 -0.047 0.000 0.928 252 Q HN 0.321 nan 8.270 nan 0.000 0.459 253 K N 0.118 120.451 120.400 -0.111 0.000 2.842 253 K HA 0.379 4.790 4.320 0.151 0.000 0.176 253 K C -2.740 173.773 176.600 -0.145 0.000 1.080 253 K CA -1.672 54.544 56.287 -0.118 0.000 0.954 253 K CB 1.270 33.731 32.500 -0.065 0.000 1.203 253 K HN -0.116 nan 8.250 nan 0.000 0.611 254 P HA -0.031 nan 4.420 nan 0.000 0.271 254 P C -0.676 176.574 177.300 -0.083 0.000 1.218 254 P CA -0.557 62.395 63.100 -0.247 0.000 0.780 254 P CB 0.865 32.240 31.700 -0.541 0.000 0.901 255 L N 4.235 125.462 121.223 0.006 0.000 2.289 255 L HA 0.494 4.925 4.340 0.151 0.000 0.285 255 L C -0.957 175.965 176.870 0.086 0.000 1.049 255 L CA -0.608 54.257 54.840 0.042 0.000 0.804 255 L CB 0.696 42.756 42.059 0.002 0.000 1.195 255 L HN 0.177 nan 8.230 nan 0.000 0.428 256 L N 5.390 126.634 121.223 0.036 0.000 2.415 256 L HA 0.742 5.173 4.340 0.151 0.000 0.268 256 L C -0.180 176.525 176.870 -0.275 0.000 0.984 256 L CA -0.079 54.697 54.840 -0.106 0.000 0.853 256 L CB 1.274 43.209 42.059 -0.206 0.000 1.215 256 L HN 0.685 nan 8.230 nan 0.000 0.419 257 G N 5.760 114.354 108.800 -0.344 0.000 2.319 257 G HA2 0.572 4.623 3.960 0.151 0.000 0.308 257 G HA3 0.572 4.623 3.960 0.151 0.000 0.308 257 G C -1.015 173.270 174.900 -1.025 0.000 1.117 257 G CA -0.404 44.227 45.100 -0.782 0.000 0.903 257 G HN 0.526 nan 8.290 nan 0.000 0.436 258 L N 3.005 123.597 121.223 -1.052 0.000 2.366 258 L HA 0.343 4.773 4.340 0.151 0.000 0.266 258 L C -0.186 176.336 176.870 -0.579 0.000 1.010 258 L CA -0.636 53.792 54.840 -0.686 0.000 0.879 258 L CB 1.059 42.784 42.059 -0.556 0.000 1.228 258 L HN 0.523 nan 8.230 nan 0.000 0.439 259 F N 1.469 121.372 119.950 -0.078 0.000 2.727 259 F HA 0.488 5.104 4.527 0.149 0.000 0.302 259 F C 1.080 176.856 175.800 -0.039 0.000 1.097 259 F CA -0.323 57.644 58.000 -0.056 0.000 1.330 259 F CB 0.452 39.422 39.000 -0.049 0.000 1.084 259 F HN 0.436 nan 8.300 nan 0.000 0.578 260 A N -0.691 122.180 122.820 0.084 0.000 2.608 260 A HA 0.385 4.796 4.320 0.151 0.000 0.292 260 A C 0.118 177.718 177.584 0.027 0.000 1.066 260 A CA -0.490 51.582 52.037 0.058 0.000 0.676 260 A CB 0.293 19.333 19.000 0.067 0.000 1.277 260 A HN 0.009 nan 8.150 nan 0.000 0.413 261 D N 0.291 120.710 120.400 0.031 0.000 2.097 261 D HA 0.128 4.859 4.640 0.151 0.000 0.195 261 D C 1.239 177.572 176.300 0.054 0.000 0.989 261 D CA 2.943 56.965 54.000 0.037 0.000 0.827 261 D CB 0.068 40.890 40.800 0.036 0.000 0.966 261 D HN 0.743 nan 8.370 nan 0.000 0.456 262 G N -1.403 107.427 108.800 0.051 0.000 3.410 262 G HA2 0.259 4.310 3.960 0.151 0.000 0.189 262 G HA3 0.259 4.310 3.960 0.151 0.000 0.189 262 G C -0.496 174.434 174.900 0.049 0.000 1.404 262 G CA -0.568 44.569 45.100 0.061 0.000 0.898 262 G HN 0.237 nan 8.290 nan 0.000 0.650 263 N N 0.175 118.895 118.700 0.033 0.000 2.482 263 N HA 0.345 5.176 4.740 0.151 0.000 0.260 263 N C 0.254 175.777 175.510 0.021 0.000 1.236 263 N CA 0.032 53.096 53.050 0.022 0.000 0.938 263 N CB 0.819 39.305 38.487 -0.003 0.000 1.128 263 N HN 0.265 nan 8.380 nan 0.000 0.448 264 M N 1.370 120.987 119.600 0.028 0.000 2.226 264 M HA 0.201 4.772 4.480 0.151 0.000 0.324 264 M C -2.011 174.291 176.300 0.003 0.000 1.112 264 M CA -1.330 53.987 55.300 0.028 0.000 1.176 264 M CB 0.151 32.772 32.600 0.034 0.000 1.430 264 M HN 0.286 nan 8.290 nan 0.000 0.462 265 P HA 0.074 nan 4.420 nan 0.000 0.268 265 P C -0.728 176.568 177.300 -0.007 0.000 1.205 265 P CA -0.359 62.743 63.100 0.003 0.000 0.771 265 P CB 0.425 32.132 31.700 0.012 0.000 0.858 266 V N 4.344 124.258 119.914 0.000 0.000 2.843 266 V HA 0.004 4.215 4.120 0.151 0.000 0.305 266 V C 1.958 178.062 176.094 0.016 0.000 1.065 266 V CA 0.163 62.462 62.300 -0.001 0.000 1.116 266 V CB 0.497 32.333 31.823 0.021 0.000 0.968 266 V HN 0.550 nan 8.190 nan 0.000 0.487 267 R N 3.681 124.159 120.500 -0.036 0.000 2.062 267 R HA -0.026 4.405 4.340 0.151 0.000 0.231 267 R C -0.285 176.156 176.300 0.235 0.000 1.136 267 R CA 1.189 57.270 56.100 -0.033 0.000 0.948 267 R CB 0.122 30.223 30.300 -0.331 0.000 0.845 267 R HN 0.650 nan 8.270 nan 0.000 0.430 268 W N 0.438 121.743 121.300 0.008 0.000 2.761 268 W HA 0.459 5.212 4.660 0.155 0.000 0.340 268 W C -0.809 175.710 176.519 0.001 0.000 1.072 268 W CA -0.982 56.367 57.345 0.007 0.000 1.215 268 W CB 0.770 30.229 29.460 -0.002 0.000 1.420 268 W HN -0.058 nan 8.180 nan 0.000 0.519 269 L N 2.111 123.465 121.223 0.219 0.000 2.331 269 L HA 0.999 5.429 4.340 0.151 0.000 0.275 269 L C 0.613 177.524 176.870 0.068 0.000 1.022 269 L CA -0.682 54.227 54.840 0.116 0.000 0.812 269 L CB 1.554 43.660 42.059 0.077 0.000 1.257 269 L HN 0.535 nan 8.230 nan 0.000 0.435 270 G N 1.352 110.179 108.800 0.045 0.000 2.576 270 G HA2 0.558 4.608 3.960 0.151 0.000 0.290 270 G HA3 0.558 4.608 3.960 0.151 0.000 0.290 270 G C -3.159 171.743 174.900 0.002 0.000 1.442 270 G CA -0.640 44.468 45.100 0.014 0.000 0.792 270 G HN 0.306 nan 8.290 nan 0.000 0.491 271 P HA 0.268 nan 4.420 nan 0.000 0.274 271 P C -0.420 176.859 177.300 -0.034 0.000 1.237 271 P CA -0.386 62.703 63.100 -0.018 0.000 0.793 271 P CB 1.202 32.896 31.700 -0.010 0.000 0.977 272 K N 1.150 121.516 120.400 -0.055 0.000 2.382 272 K HA 0.366 4.777 4.320 0.151 0.000 0.275 272 K C 0.198 176.762 176.600 -0.061 0.000 1.009 272 K CA -0.497 55.737 56.287 -0.089 0.000 0.970 272 K CB 0.256 32.693 32.500 -0.105 0.000 0.934 272 K HN 0.563 nan 8.250 nan 0.000 0.479 273 A N 2.561 125.332 122.820 -0.082 0.000 2.507 273 A HA 0.198 4.609 4.320 0.151 0.000 0.235 273 A C 0.029 177.620 177.584 0.012 0.000 1.070 273 A CA 0.371 52.406 52.037 -0.003 0.000 0.768 273 A CB 0.031 19.067 19.000 0.061 0.000 1.011 273 A HN 0.866 nan 8.150 nan 0.000 0.502 274 T N -1.738 112.851 114.554 0.057 0.000 2.865 274 T HA 0.480 4.921 4.350 0.151 0.000 0.294 274 T C -0.615 174.162 174.700 0.128 0.000 1.119 274 T CA -0.555 61.591 62.100 0.077 0.000 1.007 274 T CB 0.688 69.592 68.868 0.061 0.000 1.225 274 T HN 0.685 nan 8.240 nan 0.000 0.515 275 Y N 2.410 122.716 120.300 0.010 0.000 2.650 275 Y HA 0.193 4.834 4.550 0.151 0.000 0.331 275 Y C 0.952 176.890 175.900 0.063 0.000 1.165 275 Y CA 0.753 58.844 58.100 -0.015 0.000 1.473 275 Y CB -0.726 37.667 38.460 -0.112 0.000 1.224 275 Y HN 0.930 nan 8.280 nan 0.000 0.533 276 H N 1.940 120.704 119.070 -0.509 0.000 2.861 276 H HA -0.190 4.457 4.556 0.151 0.000 0.289 276 H C 1.537 176.770 175.328 -0.159 0.000 1.176 276 H CA 0.493 56.301 56.048 -0.401 0.000 1.146 276 H CB -1.466 27.989 29.762 -0.512 0.000 1.330 276 H HN 0.866 nan 8.280 nan 0.000 0.379 277 G N 0.782 109.601 108.800 0.032 0.000 2.450 277 G HA2 -0.334 3.717 3.960 0.151 0.000 0.220 277 G HA3 -0.334 3.717 3.960 0.151 0.000 0.220 277 G C 1.696 176.607 174.900 0.018 0.000 1.130 277 G CA 0.831 45.952 45.100 0.034 0.000 0.760 277 G HN 0.678 nan 8.290 nan 0.000 0.557 278 N N 0.690 119.391 118.700 0.003 0.000 2.459 278 N HA -0.056 4.775 4.740 0.151 0.000 0.181 278 N C 1.691 177.184 175.510 -0.029 0.000 1.046 278 N CA 0.811 53.855 53.050 -0.009 0.000 0.904 278 N CB -0.109 38.369 38.487 -0.015 0.000 0.964 278 N HN 0.291 nan 8.380 nan 0.000 0.444 279 I N 0.903 121.443 120.570 -0.049 0.000 2.810 279 I HA 0.019 4.280 4.170 0.151 0.000 0.262 279 I C 0.828 176.930 176.117 -0.024 0.000 1.131 279 I CA 0.753 62.016 61.300 -0.062 0.000 1.453 279 I CB -0.574 37.344 38.000 -0.137 0.000 1.161 279 I HN -0.067 nan 8.210 nan 0.000 0.444 280 D N 0.753 121.152 120.400 -0.001 0.000 2.366 280 D HA 0.112 4.843 4.640 0.151 0.000 0.205 280 D C 0.566 176.876 176.300 0.017 0.000 1.022 280 D CA 0.632 54.643 54.000 0.018 0.000 0.868 280 D CB 0.804 41.630 40.800 0.042 0.000 0.953 280 D HN 0.251 nan 8.370 nan 0.000 0.514 281 K N 0.782 121.190 120.400 0.014 0.000 2.375 281 K HA 0.460 4.871 4.320 0.151 0.000 0.249 281 K C -2.626 173.981 176.600 0.012 0.000 0.942 281 K CA -1.809 54.487 56.287 0.015 0.000 0.806 281 K CB 2.211 34.723 32.500 0.020 0.000 1.227 281 K HN -0.230 nan 8.250 nan 0.000 0.430 282 P HA -0.055 nan 4.420 nan 0.000 0.269 282 P C -0.883 176.427 177.300 0.016 0.000 1.211 282 P CA -0.119 62.987 63.100 0.010 0.000 0.781 282 P CB 0.384 32.089 31.700 0.009 0.000 0.877 283 A N 1.903 124.734 122.820 0.018 0.000 2.498 283 A HA 0.270 4.681 4.320 0.151 0.000 0.239 283 A C -0.029 177.576 177.584 0.036 0.000 1.068 283 A CA -0.120 51.936 52.037 0.031 0.000 0.766 283 A CB -0.137 18.882 19.000 0.031 0.000 1.003 283 A HN 0.368 nan 8.150 nan 0.000 0.497 284 V N 2.269 122.214 119.914 0.051 0.000 2.472 284 V HA 0.443 4.653 4.120 0.151 0.000 0.290 284 V C 0.411 176.558 176.094 0.087 0.000 1.037 284 V CA -0.203 62.126 62.300 0.047 0.000 0.908 284 V CB 1.732 33.574 31.823 0.031 0.000 0.985 284 V HN 0.940 nan 8.190 nan 0.000 0.454 285 T N 3.786 118.376 114.554 0.059 0.000 2.770 285 T HA 0.307 4.748 4.350 0.151 0.000 0.283 285 T C -0.074 174.630 174.700 0.007 0.000 0.988 285 T CA -0.298 61.850 62.100 0.080 0.000 0.957 285 T CB 0.715 69.596 68.868 0.021 0.000 0.930 285 T HN 0.756 nan 8.240 nan 0.000 0.443 286 c N 3.637 122.223 118.600 -0.024 0.000 2.689 286 c HA 0.596 5.257 4.570 0.151 0.000 0.409 286 c C 1.436 175.382 174.090 -0.240 0.000 1.293 286 c CA -0.679 55.547 56.329 -0.171 0.000 2.136 286 c CB -0.472 41.840 42.510 -0.331 0.000 2.719 286 c HN 0.993 nan 8.230 nan 0.000 0.644 287 T N -0.035 114.418 114.554 -0.169 0.000 2.924 287 T HA 0.648 5.089 4.350 0.151 0.000 0.291 287 T C -3.083 171.565 174.700 -0.086 0.000 1.045 287 T CA -1.801 60.217 62.100 -0.137 0.000 1.015 287 T CB 1.663 70.500 68.868 -0.052 0.000 1.103 287 T HN 0.443 nan 8.240 nan 0.000 0.496 288 P HA 0.230 nan 4.420 nan 0.000 0.276 288 P C -0.625 176.735 177.300 0.100 0.000 1.230 288 P CA -0.419 62.732 63.100 0.086 0.000 0.776 288 P CB 0.311 32.050 31.700 0.065 0.000 0.888 289 N N 4.241 123.030 118.700 0.147 0.000 2.420 289 N HA 0.090 4.921 4.740 0.151 0.000 0.262 289 N C -1.553 174.000 175.510 0.072 0.000 1.144 289 N CA -2.059 51.051 53.050 0.101 0.000 0.952 289 N CB 0.087 38.638 38.487 0.106 0.000 1.081 289 N HN 0.156 nan 8.380 nan 0.000 0.480 290 P HA -0.136 nan 4.420 nan 0.000 0.218 290 P C 0.826 178.147 177.300 0.035 0.000 1.146 290 P CA 1.124 64.247 63.100 0.038 0.000 0.813 290 P CB 0.345 32.064 31.700 0.031 0.000 0.778 291 Q N -1.109 118.714 119.800 0.038 0.000 2.436 291 Q HA -0.025 4.405 4.340 0.151 0.000 0.209 291 Q C 0.592 176.607 176.000 0.025 0.000 0.965 291 Q CA 0.832 56.653 55.803 0.031 0.000 0.910 291 Q CB -0.093 28.665 28.738 0.033 0.000 0.980 291 Q HN 0.301 nan 8.270 nan 0.000 0.491 292 R N 2.715 123.234 120.500 0.032 0.000 2.205 292 R HA 0.234 4.665 4.340 0.151 0.000 0.342 292 R C 0.225 176.537 176.300 0.019 0.000 1.058 292 R CA 0.053 56.167 56.100 0.022 0.000 0.904 292 R CB 0.099 30.423 30.300 0.041 0.000 1.089 292 R HN 0.394 nan 8.270 nan 0.000 0.471 293 N N 0.110 118.811 118.700 0.001 0.000 3.039 293 N HA 0.129 4.960 4.740 0.151 0.000 0.257 293 N C -0.574 174.925 175.510 -0.018 0.000 1.497 293 N CA -0.727 52.322 53.050 -0.000 0.000 0.861 293 N CB 0.679 39.169 38.487 0.006 0.000 1.479 293 N HN -0.055 nan 8.380 nan 0.000 0.547 294 D N 0.237 120.627 120.400 -0.016 0.000 2.351 294 D HA -0.098 4.633 4.640 0.151 0.000 0.216 294 D C 1.689 177.967 176.300 -0.037 0.000 0.968 294 D CA 1.309 55.292 54.000 -0.028 0.000 0.899 294 D CB -0.159 40.630 40.800 -0.019 0.000 0.907 294 D HN 0.577 nan 8.370 nan 0.000 0.514 295 S N -0.928 114.756 115.700 -0.026 0.000 2.527 295 S HA 0.026 4.587 4.470 0.151 0.000 0.222 295 S C 0.728 175.303 174.600 -0.041 0.000 0.985 295 S CA -0.217 57.970 58.200 -0.022 0.000 0.921 295 S CB 0.258 63.457 63.200 -0.001 0.000 0.772 295 S HN -0.081 nan 8.310 nan 0.000 0.529 296 V N 4.240 124.112 119.914 -0.070 0.000 2.409 296 V HA 0.476 4.687 4.120 0.151 0.000 0.291 296 V C -2.447 173.519 176.094 -0.212 0.000 1.020 296 V CA -2.305 59.921 62.300 -0.123 0.000 0.848 296 V CB 1.423 33.207 31.823 -0.064 0.000 0.990 296 V HN 0.215 nan 8.190 nan 0.000 0.430 297 P HA 0.178 nan 4.420 nan 0.000 0.271 297 P C 0.115 177.244 177.300 -0.284 0.000 1.218 297 P CA 0.129 63.001 63.100 -0.379 0.000 0.780 297 P CB 0.616 31.955 31.700 -0.602 0.000 0.901 298 T N -0.236 114.205 114.554 -0.189 0.000 2.847 298 T HA 0.135 4.576 4.350 0.151 0.000 0.279 298 T C 1.272 175.887 174.700 -0.142 0.000 0.984 298 T CA -0.710 61.306 62.100 -0.140 0.000 0.988 298 T CB 0.329 69.136 68.868 -0.101 0.000 1.040 298 T HN 0.151 nan 8.240 nan 0.000 0.528 299 L N 1.433 122.586 121.223 -0.116 0.000 2.012 299 L HA 0.043 4.473 4.340 0.151 0.000 0.210 299 L C 2.818 179.627 176.870 -0.102 0.000 1.073 299 L CA 2.508 57.286 54.840 -0.103 0.000 0.748 299 L CB -1.577 40.423 42.059 -0.099 0.000 0.891 299 L HN 0.944 nan 8.230 nan 0.000 0.431 300 A N -1.376 121.384 122.820 -0.099 0.000 1.902 300 A HA -0.277 4.134 4.320 0.151 0.000 0.217 300 A C 2.196 179.726 177.584 -0.090 0.000 1.181 300 A CA 1.899 53.883 52.037 -0.087 0.000 0.623 300 A CB -0.599 18.356 19.000 -0.075 0.000 0.818 300 A HN 0.656 nan 8.150 nan 0.000 0.443 301 Q N -1.017 118.723 119.800 -0.101 0.000 2.084 301 Q HA -0.122 4.309 4.340 0.151 0.000 0.202 301 Q C 2.222 178.149 176.000 -0.122 0.000 0.978 301 Q CA 1.748 57.486 55.803 -0.110 0.000 0.844 301 Q CB -0.268 28.394 28.738 -0.127 0.000 0.898 301 Q HN 0.717 nan 8.270 nan 0.000 0.426 302 M N -0.393 119.125 119.600 -0.136 0.000 2.175 302 M HA -0.138 4.433 4.480 0.151 0.000 0.264 302 M C 2.098 178.339 176.300 -0.099 0.000 1.063 302 M CA 1.248 56.480 55.300 -0.113 0.000 1.119 302 M CB -0.279 32.264 32.600 -0.095 0.000 1.377 302 M HN 0.188 nan 8.290 nan 0.000 0.415 303 T N 0.125 114.617 114.554 -0.103 0.000 2.708 303 T HA -0.158 4.283 4.350 0.151 0.000 0.266 303 T C 1.404 176.021 174.700 -0.139 0.000 1.037 303 T CA 1.506 63.537 62.100 -0.115 0.000 1.146 303 T CB -0.350 68.459 68.868 -0.098 0.000 0.865 303 T HN 0.301 nan 8.240 nan 0.000 0.435 304 D N 0.534 120.865 120.400 -0.115 0.000 2.097 304 D HA -0.063 4.668 4.640 0.151 0.000 0.195 304 D C 2.222 178.442 176.300 -0.134 0.000 0.989 304 D CA 1.053 54.986 54.000 -0.112 0.000 0.827 304 D CB -0.198 40.557 40.800 -0.074 0.000 0.966 304 D HN 0.134 nan 8.370 nan 0.000 0.456 305 K N 0.826 121.156 120.400 -0.117 0.000 2.032 305 K HA -0.042 4.369 4.320 0.151 0.000 0.209 305 K C 1.816 178.323 176.600 -0.154 0.000 1.048 305 K CA 1.550 57.770 56.287 -0.111 0.000 0.927 305 K CB -0.657 31.796 32.500 -0.078 0.000 0.712 305 K HN 0.037 nan 8.250 nan 0.000 0.441 306 A N 0.626 123.341 122.820 -0.176 0.000 1.877 306 A HA -0.131 4.280 4.320 0.151 0.000 0.216 306 A C 2.297 179.630 177.584 -0.418 0.000 1.186 306 A CA 1.838 53.729 52.037 -0.242 0.000 0.620 306 A CB -0.737 18.140 19.000 -0.206 0.000 0.822 306 A HN 0.346 nan 8.150 nan 0.000 0.443 307 I N -0.414 119.883 120.570 -0.455 0.000 2.163 307 I HA -0.310 3.951 4.170 0.151 0.000 0.243 307 I C 2.622 178.412 176.117 -0.545 0.000 1.085 307 I CA 1.946 62.833 61.300 -0.688 0.000 1.347 307 I CB -0.396 37.225 38.000 -0.632 0.000 1.044 307 I HN 0.604 nan 8.210 nan 0.000 0.408 308 E N 1.581 121.596 120.200 -0.307 0.000 2.049 308 E HA -0.252 4.189 4.350 0.151 0.000 0.198 308 E C 2.337 178.832 176.600 -0.175 0.000 1.007 308 E CA 1.633 57.928 56.400 -0.176 0.000 0.809 308 E CB -0.155 29.481 29.700 -0.106 0.000 0.749 308 E HN 0.474 nan 8.360 nan 0.000 0.450 309 L N 0.449 121.555 121.223 -0.195 0.000 2.056 309 L HA -0.169 4.262 4.340 0.151 0.000 0.207 309 L C 2.703 179.452 176.870 -0.202 0.000 1.078 309 L CA 0.832 55.576 54.840 -0.160 0.000 0.749 309 L CB -0.372 41.607 42.059 -0.132 0.000 0.901 309 L HN 0.221 nan 8.230 nan 0.000 0.433 310 L N -0.416 120.580 121.223 -0.377 0.000 2.156 310 L HA -0.104 4.327 4.340 0.151 0.000 0.208 310 L C 2.746 179.447 176.870 -0.281 0.000 1.095 310 L CA 1.126 55.697 54.840 -0.448 0.000 0.770 310 L CB -0.560 40.952 42.059 -0.911 0.000 0.914 310 L HN 0.348 nan 8.230 nan 0.000 0.439 311 S N -0.571 114.952 115.700 -0.296 0.000 2.507 311 S HA -0.083 4.478 4.470 0.151 0.000 0.235 311 S C 1.741 176.424 174.600 0.138 0.000 0.988 311 S CA 0.321 58.590 58.200 0.115 0.000 0.944 311 S CB -0.241 63.061 63.200 0.171 0.000 0.762 311 S HN 0.364 nan 8.310 nan 0.000 0.526 312 K N 1.517 121.942 120.400 0.043 0.000 2.211 312 K HA 0.015 4.426 4.320 0.151 0.000 0.203 312 K C 0.488 177.130 176.600 0.071 0.000 1.050 312 K CA 0.433 56.750 56.287 0.050 0.000 0.945 312 K CB -0.810 31.697 32.500 0.012 0.000 0.732 312 K HN 0.469 nan 8.250 nan 0.000 0.451 313 N N 2.215 120.970 118.700 0.092 0.000 2.431 313 N HA -0.045 4.786 4.740 0.151 0.000 0.265 313 N C 0.486 176.067 175.510 0.119 0.000 1.184 313 N CA 0.146 53.256 53.050 0.101 0.000 0.943 313 N CB 0.772 39.329 38.487 0.117 0.000 1.080 313 N HN 0.043 nan 8.380 nan 0.000 0.477 314 E N 2.145 122.395 120.200 0.084 0.000 2.204 314 E HA -0.136 4.305 4.350 0.151 0.000 0.194 314 E C 0.998 177.641 176.600 0.071 0.000 0.989 314 E CA 0.993 57.439 56.400 0.076 0.000 0.824 314 E CB 0.252 29.984 29.700 0.053 0.000 0.756 314 E HN 0.574 nan 8.360 nan 0.000 0.477 315 K N -0.649 119.793 120.400 0.069 0.000 2.103 315 K HA 0.058 4.469 4.320 0.151 0.000 0.204 315 K C 0.716 177.353 176.600 0.062 0.000 1.052 315 K CA 0.705 57.026 56.287 0.057 0.000 0.945 315 K CB 0.412 32.942 32.500 0.051 0.000 0.722 315 K HN 0.180 nan 8.250 nan 0.000 0.443 316 G N 0.044 108.904 108.800 0.101 0.000 2.353 316 G HA2 0.174 4.225 3.960 0.151 0.000 0.424 316 G HA3 0.174 4.225 3.960 0.151 0.000 0.424 316 G C -1.679 173.333 174.900 0.186 0.000 1.320 316 G CA -0.744 44.409 45.100 0.089 0.000 0.995 316 G HN 0.156 nan 8.290 nan 0.000 0.580 317 F N -1.675 118.326 119.950 0.085 0.000 2.631 317 F HA 0.867 5.480 4.527 0.144 0.000 0.308 317 F C -1.308 174.569 175.800 0.129 0.000 1.097 317 F CA -2.132 55.918 58.000 0.084 0.000 0.952 317 F CB 1.713 40.728 39.000 0.025 0.000 1.307 317 F HN 0.774 nan 8.300 nan 0.000 0.450 318 F N 4.387 124.482 119.950 0.241 0.000 2.458 318 F HA 0.806 5.575 4.527 0.405 0.000 0.336 318 F C -1.890 174.084 175.800 0.291 0.000 1.114 318 F CA -1.224 56.877 58.000 0.168 0.000 0.987 318 F CB 1.703 40.755 39.000 0.087 0.000 1.130 318 F HN 0.723 nan 8.300 nan 0.000 0.458 319 L N 6.147 127.006 121.223 -0.607 0.000 2.438 319 L HA 0.482 4.912 4.340 0.151 0.000 0.270 319 L C -1.499 174.959 176.870 -0.687 0.000 0.972 319 L CA -0.285 54.309 54.840 -0.410 0.000 0.831 319 L CB 1.956 43.985 42.059 -0.049 0.000 1.273 319 L HN 0.770 nan 8.230 nan 0.000 0.405 320 Q N 3.478 123.028 119.800 -0.417 0.000 2.312 320 Q HA 0.782 5.213 4.340 0.151 0.000 0.263 320 Q C -1.919 174.033 176.000 -0.081 0.000 0.995 320 Q CA -0.781 54.904 55.803 -0.197 0.000 0.853 320 Q CB 2.118 30.907 28.738 0.084 0.000 1.300 320 Q HN 0.641 nan 8.270 nan 0.000 0.448 321 V N 3.665 123.532 119.914 -0.077 0.000 2.525 321 V HA 0.344 4.555 4.120 0.151 0.000 0.299 321 V C -0.907 175.162 176.094 -0.042 0.000 1.034 321 V CA -0.694 61.571 62.300 -0.058 0.000 0.863 321 V CB 1.703 33.476 31.823 -0.083 0.000 0.999 321 V HN 0.827 nan 8.190 nan 0.000 0.423 322 E N 3.299 123.492 120.200 -0.011 0.000 2.158 322 E HA 0.576 5.017 4.350 0.151 0.000 0.271 322 E C 0.130 176.719 176.600 -0.019 0.000 0.911 322 E CA -0.625 55.775 56.400 -0.000 0.000 0.767 322 E CB 1.843 31.575 29.700 0.053 0.000 1.120 322 E HN 0.834 nan 8.360 nan 0.000 0.405 323 G N 3.436 112.212 108.800 -0.040 0.000 2.639 323 G HA2 0.452 4.503 3.960 0.151 0.000 0.312 323 G HA3 0.452 4.503 3.960 0.151 0.000 0.312 323 G C 0.013 174.904 174.900 -0.016 0.000 0.911 323 G CA -0.094 44.976 45.100 -0.050 0.000 1.410 323 G HN 0.566 nan 8.290 nan 0.000 0.469 324 A N 2.450 125.272 122.820 0.004 0.000 2.313 324 A HA 0.744 5.155 4.320 0.151 0.000 0.261 324 A C 0.685 178.298 177.584 0.047 0.000 1.090 324 A CA -0.168 51.891 52.037 0.037 0.000 0.807 324 A CB 1.066 20.090 19.000 0.040 0.000 1.055 324 A HN 0.810 nan 8.150 nan 0.000 0.492 325 S N -0.833 114.924 115.700 0.095 0.000 2.607 325 S HA 0.774 5.335 4.470 0.151 0.000 0.303 325 S C -0.906 173.756 174.600 0.103 0.000 1.086 325 S CA -0.555 57.722 58.200 0.129 0.000 0.995 325 S CB 0.408 63.778 63.200 0.284 0.000 1.084 325 S HN 0.555 nan 8.310 nan 0.000 0.507 326 I N 3.279 123.885 120.570 0.060 0.000 2.563 326 I HA 0.434 4.695 4.170 0.151 0.000 0.285 326 I C -0.242 175.894 176.117 0.032 0.000 1.123 326 I CA -0.237 61.067 61.300 0.006 0.000 1.059 326 I CB 1.937 39.860 38.000 -0.129 0.000 1.229 326 I HN 0.797 nan 8.210 nan 0.000 0.442 327 D N 3.644 124.095 120.400 0.085 0.000 3.633 327 D HA -0.115 4.615 4.640 0.151 0.000 0.526 327 D C -0.215 176.114 176.300 0.049 0.000 0.373 327 D CA 0.182 54.213 54.000 0.052 0.000 0.958 327 D CB -0.061 40.809 40.800 0.117 0.000 1.418 327 D HN 0.388 nan 8.370 nan 0.000 0.228 328 K N 1.414 121.867 120.400 0.088 0.000 2.559 328 K HA 0.231 4.642 4.320 0.151 0.000 0.279 328 K C 0.914 177.609 176.600 0.157 0.000 0.967 328 K CA 0.983 57.326 56.287 0.093 0.000 1.000 328 K CB 0.753 33.308 32.500 0.092 0.000 0.890 328 K HN 0.228 nan 8.250 nan 0.000 0.501 329 Q N 0.771 120.684 119.800 0.188 0.000 2.245 329 Q HA 0.005 4.436 4.340 0.151 0.000 0.172 329 Q C 0.472 176.471 176.000 -0.003 0.000 0.604 329 Q CA 0.297 56.144 55.803 0.073 0.000 0.812 329 Q CB 0.492 29.273 28.738 0.072 0.000 1.149 329 Q HN 0.710 nan 8.270 nan 0.000 0.467 330 D N 0.390 120.760 120.400 -0.051 0.000 2.271 330 D HA -0.207 4.524 4.640 0.151 0.000 0.207 330 D C 0.744 176.853 176.300 -0.318 0.000 0.983 330 D CA 1.129 55.003 54.000 -0.211 0.000 0.878 330 D CB -0.026 40.583 40.800 -0.319 0.000 0.920 330 D HN 0.498 nan 8.370 nan 0.000 0.479 331 H N 0.136 119.181 119.070 -0.041 0.000 2.586 331 H HA 0.423 5.071 4.556 0.152 0.000 0.273 331 H C 1.082 176.352 175.328 -0.097 0.000 0.997 331 H CA -0.111 55.905 56.048 -0.053 0.000 1.177 331 H CB 0.468 30.216 29.762 -0.023 0.000 1.471 331 H HN 0.064 nan 8.280 nan 0.000 0.538 332 A N 0.900 123.700 122.820 -0.033 0.000 2.327 332 A HA 0.481 4.892 4.320 0.151 0.000 0.255 332 A C 1.072 178.475 177.584 -0.301 0.000 1.099 332 A CA 0.338 52.293 52.037 -0.137 0.000 0.801 332 A CB -0.102 18.837 19.000 -0.103 0.000 1.062 332 A HN 0.456 nan 8.150 nan 0.000 0.496 333 A N 0.675 123.148 122.820 -0.579 0.000 2.610 333 A HA -0.148 4.263 4.320 0.151 0.000 0.299 333 A C 0.229 177.359 177.584 -0.756 0.000 1.487 333 A CA 0.957 52.249 52.037 -1.241 0.000 0.743 333 A CB -2.102 16.336 19.000 -0.937 0.000 1.070 333 A HN 0.967 nan 8.150 nan 0.000 0.439 334 N N -0.240 118.192 118.700 -0.447 0.000 2.696 334 N HA 0.389 5.220 4.740 0.151 0.000 0.246 334 N C -1.893 173.588 175.510 -0.049 0.000 1.057 334 N CA -1.681 51.265 53.050 -0.175 0.000 0.867 334 N CB 1.238 39.672 38.487 -0.087 0.000 1.141 334 N HN 0.067 nan 8.380 nan 0.000 0.517 335 P HA -0.107 nan 4.420 nan 0.000 0.216 335 P C 1.297 178.609 177.300 0.019 0.000 1.157 335 P CA 1.155 64.309 63.100 0.090 0.000 0.880 335 P CB 0.407 32.159 31.700 0.087 0.000 0.791 336 c N -1.237 117.364 118.600 0.003 0.000 2.429 336 c HA -0.034 4.627 4.570 0.151 0.000 0.277 336 c C 2.934 177.108 174.090 0.139 0.000 1.262 336 c CA 1.457 57.822 56.329 0.060 0.000 1.733 336 c CB -1.992 40.550 42.510 0.054 0.000 2.010 336 c HN 0.316 nan 8.230 nan 0.000 0.483 337 G N 0.187 109.031 108.800 0.074 0.000 2.433 337 G HA2 -0.304 3.747 3.960 0.151 0.000 0.216 337 G HA3 -0.304 3.747 3.960 0.151 0.000 0.216 337 G C 1.549 176.450 174.900 0.003 0.000 1.186 337 G CA 1.092 46.221 45.100 0.047 0.000 0.779 337 G HN 0.745 nan 8.290 nan 0.000 0.543 338 Q N -0.084 119.720 119.800 0.006 0.000 2.167 338 Q HA 0.026 4.457 4.340 0.151 0.000 0.202 338 Q C 2.424 178.427 176.000 0.005 0.000 0.970 338 Q CA 1.104 56.919 55.803 0.020 0.000 0.855 338 Q CB -0.312 28.429 28.738 0.006 0.000 0.911 338 Q HN 0.513 nan 8.270 nan 0.000 0.438 339 I N 1.239 121.811 120.570 0.004 0.000 2.233 339 I HA -0.113 4.148 4.170 0.151 0.000 0.243 339 I C 2.464 178.442 176.117 -0.233 0.000 1.093 339 I CA 1.082 62.381 61.300 -0.002 0.000 1.380 339 I CB -0.587 37.469 38.000 0.093 0.000 1.067 339 I HN 0.433 nan 8.210 nan 0.000 0.413 340 G N 0.265 108.820 108.800 -0.408 0.000 2.442 340 G HA2 -0.246 3.805 3.960 0.151 0.000 0.219 340 G HA3 -0.246 3.805 3.960 0.151 0.000 0.219 340 G C 1.509 176.055 174.900 -0.590 0.000 1.141 340 G CA 0.677 45.160 45.100 -1.028 0.000 0.763 340 G HN 0.390 nan 8.290 nan 0.000 0.554 341 E N -0.277 119.743 120.200 -0.300 0.000 2.153 341 E HA -0.071 4.370 4.350 0.151 0.000 0.194 341 E C 2.712 179.188 176.600 -0.206 0.000 0.988 341 E CA 1.412 57.695 56.400 -0.195 0.000 0.811 341 E CB -0.036 29.618 29.700 -0.077 0.000 0.746 341 E HN 0.364 nan 8.360 nan 0.000 0.466 342 T N 0.101 114.528 114.554 -0.213 0.000 2.851 342 T HA -0.077 4.364 4.350 0.151 0.000 0.262 342 T C 2.043 176.516 174.700 -0.379 0.000 1.043 342 T CA 0.734 62.685 62.100 -0.249 0.000 1.140 342 T CB -0.087 68.683 68.868 -0.163 0.000 0.872 342 T HN -0.024 nan 8.240 nan 0.000 0.446 343 V N 2.104 121.803 119.914 -0.357 0.000 2.332 343 V HA -0.198 4.013 4.120 0.151 0.000 0.248 343 V C 2.370 178.293 176.094 -0.286 0.000 1.055 343 V CA 1.773 63.884 62.300 -0.314 0.000 1.038 343 V CB -0.642 30.974 31.823 -0.346 0.000 0.651 343 V HN 0.379 nan 8.190 nan 0.000 0.450 344 D N -0.206 120.013 120.400 -0.301 0.000 2.106 344 D HA -0.187 4.544 4.640 0.151 0.000 0.191 344 D C 1.939 178.122 176.300 -0.195 0.000 0.997 344 D CA 1.383 55.251 54.000 -0.221 0.000 0.834 344 D CB -0.374 40.303 40.800 -0.204 0.000 0.956 344 D HN 0.332 nan 8.370 nan 0.000 0.448 345 L N 0.696 121.789 121.223 -0.217 0.000 2.046 345 L HA -0.175 4.256 4.340 0.151 0.000 0.208 345 L C 1.738 178.469 176.870 -0.233 0.000 1.077 345 L CA 1.827 56.544 54.840 -0.205 0.000 0.747 345 L CB -0.539 41.396 42.059 -0.206 0.000 0.896 345 L HN -0.048 nan 8.230 nan 0.000 0.432 346 D N -0.798 119.406 120.400 -0.326 0.000 2.133 346 D HA -0.251 4.480 4.640 0.151 0.000 0.195 346 D C 1.964 178.154 176.300 -0.184 0.000 0.997 346 D CA 1.717 55.517 54.000 -0.333 0.000 0.840 346 D CB 0.008 40.515 40.800 -0.488 0.000 0.947 346 D HN 0.538 nan 8.370 nan 0.000 0.452 347 E N -0.220 119.892 120.200 -0.147 0.000 2.077 347 E HA -0.140 4.301 4.350 0.151 0.000 0.193 347 E C 2.191 178.738 176.600 -0.089 0.000 0.989 347 E CA 0.931 57.276 56.400 -0.092 0.000 0.800 347 E CB -0.190 29.464 29.700 -0.077 0.000 0.746 347 E HN 0.394 nan 8.360 nan 0.000 0.452 348 A N 0.994 123.750 122.820 -0.107 0.000 1.933 348 A HA -0.135 4.276 4.320 0.151 0.000 0.218 348 A C 2.499 180.032 177.584 -0.085 0.000 1.175 348 A CA 1.076 53.057 52.037 -0.094 0.000 0.628 348 A CB -0.596 18.342 19.000 -0.103 0.000 0.814 348 A HN 0.109 nan 8.150 nan 0.000 0.444 349 V N 0.090 119.940 119.914 -0.106 0.000 2.343 349 V HA -0.336 3.874 4.120 0.151 0.000 0.247 349 V C 2.633 178.684 176.094 -0.071 0.000 1.051 349 V CA 2.245 64.488 62.300 -0.095 0.000 1.036 349 V CB -1.006 30.740 31.823 -0.129 0.000 0.654 349 V HN 0.644 nan 8.190 nan 0.000 0.451 350 Q N -0.372 119.383 119.800 -0.075 0.000 2.077 350 Q HA -0.231 4.200 4.340 0.151 0.000 0.206 350 Q C 2.544 178.531 176.000 -0.022 0.000 0.989 350 Q CA 1.522 57.295 55.803 -0.050 0.000 0.853 350 Q CB -0.307 28.407 28.738 -0.040 0.000 0.907 350 Q HN 0.508 nan 8.270 nan 0.000 0.418 351 R N 0.314 120.802 120.500 -0.020 0.000 2.091 351 R HA -0.107 4.324 4.340 0.151 0.000 0.238 351 R C 2.150 178.480 176.300 0.050 0.000 1.136 351 R CA 1.413 57.516 56.100 0.006 0.000 0.959 351 R CB -0.990 29.296 30.300 -0.023 0.000 0.856 351 R HN 0.310 nan 8.270 nan 0.000 0.437 352 A N 1.198 124.037 122.820 0.032 0.000 1.898 352 A HA -0.065 4.345 4.320 0.151 0.000 0.216 352 A C 2.430 180.098 177.584 0.140 0.000 1.181 352 A CA 1.015 53.107 52.037 0.091 0.000 0.620 352 A CB -0.512 18.511 19.000 0.040 0.000 0.819 352 A HN 0.182 nan 8.150 nan 0.000 0.442 353 L N -0.892 120.355 121.223 0.039 0.000 2.093 353 L HA -0.175 4.256 4.340 0.151 0.000 0.208 353 L C 2.564 179.422 176.870 -0.021 0.000 1.085 353 L CA 1.456 56.272 54.840 -0.039 0.000 0.755 353 L CB -0.571 41.399 42.059 -0.148 0.000 0.904 353 L HN 0.461 nan 8.230 nan 0.000 0.435 354 E N -0.199 120.015 120.200 0.024 0.000 2.051 354 E HA -0.265 4.176 4.350 0.151 0.000 0.192 354 E C 1.965 178.621 176.600 0.093 0.000 0.991 354 E CA 1.550 57.972 56.400 0.038 0.000 0.799 354 E CB -0.201 29.526 29.700 0.047 0.000 0.748 354 E HN 0.352 nan 8.360 nan 0.000 0.449 355 F N 1.449 121.412 119.950 0.022 0.000 2.069 355 F HA -0.219 4.398 4.527 0.150 0.000 0.298 355 F C 2.191 178.039 175.800 0.080 0.000 1.113 355 F CA 1.637 59.671 58.000 0.056 0.000 1.214 355 F CB -0.436 38.613 39.000 0.082 0.000 0.978 355 F HN -0.031 nan 8.300 nan 0.000 0.474 356 A N 0.221 123.114 122.820 0.123 0.000 1.933 356 A HA -0.238 4.173 4.320 0.151 0.000 0.218 356 A C 2.344 179.976 177.584 0.080 0.000 1.175 356 A CA 1.881 53.968 52.037 0.082 0.000 0.628 356 A CB -0.900 18.293 19.000 0.320 0.000 0.814 356 A HN 0.505 nan 8.150 nan 0.000 0.444 357 K N -0.118 120.327 120.400 0.074 0.000 2.057 357 K HA -0.181 4.230 4.320 0.151 0.000 0.207 357 K C 2.196 178.796 176.600 -0.001 0.000 1.049 357 K CA 1.771 58.109 56.287 0.084 0.000 0.931 357 K CB -0.175 32.306 32.500 -0.031 0.000 0.714 357 K HN 0.491 nan 8.250 nan 0.000 0.440 358 K N 0.513 120.863 120.400 -0.083 0.000 2.062 358 K HA -0.141 4.270 4.320 0.151 0.000 0.205 358 K C 2.039 178.532 176.600 -0.179 0.000 1.051 358 K CA 1.170 57.390 56.287 -0.111 0.000 0.941 358 K CB 0.026 32.465 32.500 -0.102 0.000 0.719 358 K HN 0.061 nan 8.250 nan 0.000 0.440 359 E N 0.042 120.033 120.200 -0.348 0.000 2.107 359 E HA -0.116 4.325 4.350 0.151 0.000 0.191 359 E C 1.188 177.674 176.600 -0.189 0.000 0.982 359 E CA 1.356 57.532 56.400 -0.373 0.000 0.809 359 E CB 0.083 29.315 29.700 -0.780 0.000 0.756 359 E HN 0.596 nan 8.360 nan 0.000 0.459 360 G N 0.894 109.612 108.800 -0.136 0.000 2.234 360 G HA2 -0.262 3.788 3.960 0.151 0.000 0.260 360 G HA3 -0.262 3.788 3.960 0.151 0.000 0.260 360 G C 0.692 175.536 174.900 -0.094 0.000 0.987 360 G CA 0.554 45.605 45.100 -0.083 0.000 0.625 360 G HN 0.343 nan 8.290 nan 0.000 0.532 361 N N 0.552 119.194 118.700 -0.096 0.000 2.365 361 N HA 0.181 5.011 4.740 0.151 0.000 0.257 361 N C -0.559 174.909 175.510 -0.070 0.000 1.287 361 N CA 0.287 53.291 53.050 -0.076 0.000 0.882 361 N CB 1.171 39.626 38.487 -0.054 0.000 1.250 361 N HN 0.285 nan 8.380 nan 0.000 0.507 362 T N 1.527 116.041 114.554 -0.066 0.000 2.792 362 T HA 0.329 4.770 4.350 0.151 0.000 0.280 362 T C -0.436 174.255 174.700 -0.015 0.000 0.990 362 T CA -0.448 61.639 62.100 -0.022 0.000 0.960 362 T CB 1.943 70.862 68.868 0.085 0.000 0.939 362 T HN 0.013 nan 8.240 nan 0.000 0.439 363 L N 5.571 126.783 121.223 -0.018 0.000 2.264 363 L HA 0.671 5.102 4.340 0.151 0.000 0.289 363 L C -0.947 175.944 176.870 0.035 0.000 1.044 363 L CA -0.269 54.568 54.840 -0.006 0.000 0.807 363 L CB 0.700 42.762 42.059 0.005 0.000 1.192 363 L HN 0.410 nan 8.230 nan 0.000 0.425 364 V N 7.039 127.005 119.914 0.087 0.000 2.417 364 V HA 0.515 4.726 4.120 0.151 0.000 0.291 364 V C 0.046 176.167 176.094 0.045 0.000 1.024 364 V CA -0.389 61.962 62.300 0.085 0.000 0.861 364 V CB 1.472 33.387 31.823 0.154 0.000 0.985 364 V HN 0.654 nan 8.190 nan 0.000 0.436 365 I N 4.753 125.313 120.570 -0.016 0.000 2.509 365 I HA 0.618 4.879 4.170 0.151 0.000 0.293 365 I C -0.898 175.156 176.117 -0.105 0.000 1.020 365 I CA -0.859 60.407 61.300 -0.055 0.000 1.088 365 I CB 2.342 40.300 38.000 -0.069 0.000 1.267 365 I HN 0.269 nan 8.210 nan 0.000 0.430 366 V N 4.664 124.506 119.914 -0.121 0.000 2.525 366 V HA 0.673 4.884 4.120 0.151 0.000 0.299 366 V C -0.223 175.759 176.094 -0.186 0.000 1.034 366 V CA -0.226 61.986 62.300 -0.146 0.000 0.863 366 V CB 1.788 33.542 31.823 -0.115 0.000 0.999 366 V HN 0.903 nan 8.190 nan 0.000 0.423 367 T N 2.838 117.261 114.554 -0.218 0.000 2.637 367 T HA 0.853 5.294 4.350 0.151 0.000 0.303 367 T C -1.494 173.108 174.700 -0.163 0.000 1.288 367 T CA 0.352 62.309 62.100 -0.239 0.000 1.040 367 T CB 1.879 70.493 68.868 -0.424 0.000 1.644 367 T HN 1.102 nan 8.240 nan 0.000 0.480 368 A N 0.545 123.319 122.820 -0.077 0.000 2.413 368 A HA 0.663 5.074 4.320 0.151 0.000 0.307 368 A C 0.531 178.197 177.584 0.136 0.000 1.087 368 A CA -0.031 52.013 52.037 0.011 0.000 0.750 368 A CB 1.305 20.326 19.000 0.035 0.000 1.296 368 A HN 0.872 nan 8.150 nan 0.000 0.423 369 D N 0.196 120.699 120.400 0.171 0.000 2.123 369 D HA 0.003 4.734 4.640 0.151 0.000 0.200 369 D C 0.540 176.863 176.300 0.038 0.000 0.976 369 D CA 2.154 56.316 54.000 0.271 0.000 0.831 369 D CB -0.241 40.740 40.800 0.302 0.000 0.974 369 D HN 0.721 nan 8.370 nan 0.000 0.469 370 H N -1.872 117.073 119.070 -0.208 0.000 3.003 370 H HA 0.699 5.348 4.556 0.156 0.000 0.327 370 H C -1.572 173.728 175.328 -0.047 0.000 1.353 370 H CA -1.541 54.255 56.048 -0.420 0.000 1.142 370 H CB 0.649 30.150 29.762 -0.435 0.000 1.864 370 H HN 0.093 nan 8.280 nan 0.000 0.529 371 A N 1.644 124.490 122.820 0.043 0.000 2.309 371 A HA 0.377 4.788 4.320 0.151 0.000 0.298 371 A C -0.249 177.337 177.584 0.005 0.000 1.165 371 A CA -0.525 51.543 52.037 0.051 0.000 0.821 371 A CB -0.033 19.043 19.000 0.126 0.000 1.102 371 A HN 0.662 nan 8.150 nan 0.000 0.500 372 H N 1.115 120.131 119.070 -0.091 0.000 2.929 372 H HA 0.148 4.797 4.556 0.155 0.000 0.358 372 H C 1.350 176.605 175.328 -0.123 0.000 1.111 372 H CA 0.792 56.679 56.048 -0.268 0.000 1.409 372 H CB 1.015 30.674 29.762 -0.172 0.000 1.373 372 H HN 0.721 nan 8.280 nan 0.000 0.610 373 A N 2.552 125.395 122.820 0.039 0.000 2.238 373 A HA 0.016 4.427 4.320 0.151 0.000 0.208 373 A C 1.010 178.538 177.584 -0.093 0.000 1.177 373 A CA 0.331 52.379 52.037 0.019 0.000 0.804 373 A CB -0.480 18.552 19.000 0.054 0.000 0.823 373 A HN 0.633 nan 8.150 nan 0.000 0.482 374 S N -0.061 115.525 115.700 -0.189 0.000 2.558 374 S HA 0.318 4.879 4.470 0.151 0.000 0.288 374 S C -0.234 174.201 174.600 -0.275 0.000 1.318 374 S CA -0.144 57.740 58.200 -0.527 0.000 1.056 374 S CB 0.503 63.408 63.200 -0.492 0.000 0.853 374 S HN 0.526 nan 8.310 nan 0.000 0.505 375 Q N 1.160 120.782 119.800 -0.297 0.000 2.394 375 Q HA 0.521 4.952 4.340 0.151 0.000 0.273 375 Q C -0.993 174.935 176.000 -0.118 0.000 1.089 375 Q CA -0.667 55.051 55.803 -0.141 0.000 0.812 375 Q CB 2.223 30.905 28.738 -0.093 0.000 1.353 375 Q HN 0.733 nan 8.270 nan 0.000 0.438 376 I N 2.706 123.243 120.570 -0.056 0.000 2.312 376 I HA 0.260 4.520 4.170 0.151 0.000 0.291 376 I C 0.044 176.148 176.117 -0.020 0.000 1.031 376 I CA -0.588 60.695 61.300 -0.028 0.000 1.293 376 I CB 0.658 38.658 38.000 0.000 0.000 1.403 376 I HN 0.314 nan 8.210 nan 0.000 0.484 377 V N 3.230 123.132 119.914 -0.020 0.000 3.113 377 V HA 0.856 5.067 4.120 0.151 0.000 0.316 377 V C 0.323 176.411 176.094 -0.010 0.000 1.125 377 V CA -1.087 61.204 62.300 -0.015 0.000 1.026 377 V CB 1.570 33.381 31.823 -0.020 0.000 1.080 377 V HN 0.731 nan 8.190 nan 0.000 0.444 378 A N 1.742 124.555 122.820 -0.011 0.000 2.520 378 A HA 0.488 4.899 4.320 0.151 0.000 0.235 378 A C -1.258 176.317 177.584 -0.016 0.000 1.065 378 A CA -0.406 51.624 52.037 -0.012 0.000 0.764 378 A CB -0.492 18.499 19.000 -0.014 0.000 1.002 378 A HN 0.858 nan 8.150 nan 0.000 0.502 379 P HA -0.147 nan 4.420 nan 0.000 0.218 379 P C 0.409 177.692 177.300 -0.030 0.000 1.148 379 P CA 1.704 64.795 63.100 -0.015 0.000 0.822 379 P CB 0.020 31.713 31.700 -0.011 0.000 0.784 380 D N -2.741 117.637 120.400 -0.036 0.000 2.325 380 D HA -0.003 4.728 4.640 0.151 0.000 0.225 380 D C -0.109 176.145 176.300 -0.076 0.000 1.096 380 D CA 0.053 54.020 54.000 -0.055 0.000 0.844 380 D CB -1.363 39.409 40.800 -0.046 0.000 0.925 380 D HN -0.032 nan 8.370 nan 0.000 0.513 381 T N 1.026 115.541 114.554 -0.065 0.000 2.908 381 T HA 0.033 4.474 4.350 0.151 0.000 0.301 381 T C 0.246 174.868 174.700 -0.129 0.000 1.019 381 T CA 0.205 62.263 62.100 -0.070 0.000 1.152 381 T CB 0.641 69.484 68.868 -0.041 0.000 0.966 381 T HN 0.039 nan 8.240 nan 0.000 0.540 382 K N 2.415 122.730 120.400 -0.142 0.000 2.347 382 K HA 0.578 4.988 4.320 0.151 0.000 0.262 382 K C -0.320 176.254 176.600 -0.043 0.000 1.052 382 K CA -0.327 55.816 56.287 -0.241 0.000 0.946 382 K CB 1.180 33.505 32.500 -0.292 0.000 1.220 382 K HN 0.670 nan 8.250 nan 0.000 0.450 383 A N 3.447 126.283 122.820 0.026 0.000 2.340 383 A HA 0.521 4.932 4.320 0.151 0.000 0.331 383 A C -1.825 175.887 177.584 0.214 0.000 1.140 383 A CA -1.441 50.658 52.037 0.104 0.000 0.801 383 A CB 0.582 19.625 19.000 0.071 0.000 1.234 383 A HN 0.521 nan 8.150 nan 0.000 0.469 384 P HA 0.045 nan 4.420 nan 0.000 0.231 384 P C 1.001 178.475 177.300 0.290 0.000 1.168 384 P CA 1.350 64.622 63.100 0.288 0.000 0.779 384 P CB 0.341 32.142 31.700 0.167 0.000 0.844 385 G N 0.429 109.360 108.800 0.219 0.000 3.329 385 G HA2 0.482 4.533 3.960 0.151 0.000 0.180 385 G HA3 0.482 4.533 3.960 0.151 0.000 0.180 385 G C -0.535 174.503 174.900 0.230 0.000 1.640 385 G CA -0.413 44.804 45.100 0.195 0.000 1.018 385 G HN 0.064 nan 8.290 nan 0.000 0.581 386 L N 1.034 122.380 121.223 0.206 0.000 2.341 386 L HA 0.574 5.004 4.340 0.151 0.000 0.278 386 L C -0.156 176.850 176.870 0.226 0.000 1.005 386 L CA -0.690 54.267 54.840 0.195 0.000 0.818 386 L CB 2.210 44.350 42.059 0.136 0.000 1.259 386 L HN 0.652 nan 8.230 nan 0.000 0.418 387 T N -0.111 114.539 114.554 0.160 0.000 2.896 387 T HA 0.657 5.098 4.350 0.151 0.000 0.297 387 T C -0.944 173.819 174.700 0.105 0.000 1.108 387 T CA -0.866 61.312 62.100 0.130 0.000 1.004 387 T CB 2.619 71.528 68.868 0.068 0.000 1.159 387 T HN 0.607 nan 8.240 nan 0.000 0.499 388 Q N 0.086 119.942 119.800 0.094 0.000 2.352 388 Q HA 0.623 5.054 4.340 0.151 0.000 0.270 388 Q C -1.845 174.190 176.000 0.058 0.000 1.006 388 Q CA -0.905 54.942 55.803 0.073 0.000 0.880 388 Q CB 2.084 30.876 28.738 0.090 0.000 1.392 388 Q HN 1.172 nan 8.270 nan 0.000 0.401 389 A N 3.735 126.581 122.820 0.045 0.000 2.309 389 A HA 0.774 5.185 4.320 0.151 0.000 0.298 389 A C -1.218 176.405 177.584 0.066 0.000 1.165 389 A CA -0.381 51.684 52.037 0.046 0.000 0.821 389 A CB 0.471 19.488 19.000 0.029 0.000 1.102 389 A HN 0.640 nan 8.150 nan 0.000 0.500 390 L N 2.088 123.368 121.223 0.095 0.000 2.381 390 L HA 0.384 4.815 4.340 0.151 0.000 0.268 390 L C -0.395 176.578 176.870 0.171 0.000 0.997 390 L CA -0.762 54.175 54.840 0.161 0.000 0.818 390 L CB 2.059 44.251 42.059 0.221 0.000 1.310 390 L HN 0.599 nan 8.230 nan 0.000 0.416 391 N N 1.592 120.399 118.700 0.178 0.000 2.406 391 N HA 0.221 5.051 4.740 0.151 0.000 0.251 391 N C -0.128 175.353 175.510 -0.048 0.000 1.069 391 N CA -0.135 52.952 53.050 0.062 0.000 0.947 391 N CB 1.423 39.925 38.487 0.024 0.000 1.111 391 N HN 0.726 nan 8.380 nan 0.000 0.497 392 T N -1.177 113.315 114.554 -0.102 0.000 2.824 392 T HA 0.206 4.647 4.350 0.151 0.000 0.277 392 T C 1.325 175.839 174.700 -0.310 0.000 0.975 392 T CA -0.482 61.446 62.100 -0.288 0.000 0.966 392 T CB 1.329 70.136 68.868 -0.103 0.000 1.054 392 T HN 0.212 nan 8.240 nan 0.000 0.533 393 K N 0.024 120.222 120.400 -0.337 0.000 2.360 393 K HA -0.078 4.333 4.320 0.151 0.000 0.201 393 K C 1.414 177.937 176.600 -0.129 0.000 1.046 393 K CA 1.334 57.490 56.287 -0.218 0.000 0.945 393 K CB -0.534 31.860 32.500 -0.177 0.000 0.750 393 K HN 0.579 nan 8.250 nan 0.000 0.464 394 D N -0.484 119.852 120.400 -0.107 0.000 2.347 394 D HA 0.021 4.752 4.640 0.151 0.000 0.215 394 D C 0.757 177.021 176.300 -0.060 0.000 0.976 394 D CA 1.140 55.099 54.000 -0.068 0.000 0.884 394 D CB 0.153 40.923 40.800 -0.049 0.000 0.915 394 D HN 0.421 nan 8.370 nan 0.000 0.526 395 G N 0.645 109.402 108.800 -0.072 0.000 2.176 395 G HA2 -0.111 3.939 3.960 0.151 0.000 0.252 395 G HA3 -0.111 3.939 3.960 0.151 0.000 0.252 395 G C 0.241 175.118 174.900 -0.038 0.000 1.024 395 G CA 0.359 45.426 45.100 -0.055 0.000 0.755 395 G HN 0.635 nan 8.290 nan 0.000 0.507 396 A N -1.268 121.531 122.820 -0.036 0.000 2.430 396 A HA 0.905 5.316 4.320 0.151 0.000 0.300 396 A C -0.074 177.507 177.584 -0.005 0.000 1.124 396 A CA -0.339 51.687 52.037 -0.018 0.000 0.766 396 A CB 2.015 21.006 19.000 -0.015 0.000 1.328 396 A HN 1.154 nan 8.150 nan 0.000 0.424 397 V N 1.862 121.779 119.914 0.006 0.000 2.465 397 V HA 0.441 4.651 4.120 0.151 0.000 0.279 397 V C 0.174 176.287 176.094 0.032 0.000 1.045 397 V CA -0.006 62.308 62.300 0.023 0.000 0.938 397 V CB 1.143 32.976 31.823 0.016 0.000 0.986 397 V HN 0.893 nan 8.190 nan 0.000 0.467 398 M N 5.659 125.294 119.600 0.058 0.000 2.383 398 M HA 0.648 5.219 4.480 0.151 0.000 0.325 398 M C -1.538 174.796 176.300 0.057 0.000 1.092 398 M CA -0.478 54.858 55.300 0.060 0.000 0.961 398 M CB 1.880 34.535 32.600 0.092 0.000 1.672 398 M HN 0.410 nan 8.290 nan 0.000 0.438 399 V N 5.929 125.863 119.914 0.033 0.000 2.435 399 V HA 0.478 4.689 4.120 0.151 0.000 0.290 399 V C -0.262 175.838 176.094 0.010 0.000 1.030 399 V CA -0.507 61.807 62.300 0.024 0.000 0.881 399 V CB 1.719 33.547 31.823 0.007 0.000 0.983 399 V HN 0.946 nan 8.190 nan 0.000 0.445 400 M N 3.412 123.020 119.600 0.015 0.000 2.404 400 M HA 0.525 5.096 4.480 0.151 0.000 0.338 400 M C -0.192 176.070 176.300 -0.064 0.000 1.150 400 M CA -0.079 55.193 55.300 -0.048 0.000 1.016 400 M CB 2.041 34.620 32.600 -0.034 0.000 1.672 400 M HN 0.632 nan 8.290 nan 0.000 0.448 401 S N 1.833 117.407 115.700 -0.210 0.000 2.521 401 S HA 0.653 5.214 4.470 0.151 0.000 0.295 401 S C -1.828 172.534 174.600 -0.397 0.000 1.098 401 S CA -0.540 57.571 58.200 -0.148 0.000 0.999 401 S CB 0.758 63.918 63.200 -0.067 0.000 1.034 401 S HN 0.522 nan 8.310 nan 0.000 0.483 402 Y N 2.404 122.712 120.300 0.014 0.000 2.555 402 Y HA 0.517 5.157 4.550 0.150 0.000 0.326 402 Y C 1.040 176.956 175.900 0.028 0.000 0.984 402 Y CA -0.750 57.355 58.100 0.007 0.000 1.298 402 Y CB 1.656 40.108 38.460 -0.012 0.000 1.094 402 Y HN 0.826 nan 8.280 nan 0.000 0.500 403 G N 1.436 110.302 108.800 0.110 0.000 3.839 403 G HA2 -0.057 3.994 3.960 0.151 0.000 0.286 403 G HA3 -0.057 3.994 3.960 0.151 0.000 0.286 403 G C 0.658 175.607 174.900 0.081 0.000 1.005 403 G CA -0.285 44.872 45.100 0.095 0.000 0.824 403 G HN 0.581 nan 8.290 nan 0.000 0.489 404 N N -0.427 118.326 118.700 0.088 0.000 2.356 404 N HA 0.063 4.894 4.740 0.151 0.000 0.178 404 N C 0.270 175.827 175.510 0.079 0.000 1.075 404 N CA 0.192 53.290 53.050 0.080 0.000 0.889 404 N CB 0.809 39.347 38.487 0.085 0.000 0.999 404 N HN 0.095 nan 8.380 nan 0.000 0.464 405 S N -0.463 115.285 115.700 0.080 0.000 2.543 405 S HA 0.250 4.811 4.470 0.151 0.000 0.273 405 S C -0.518 174.115 174.600 0.055 0.000 1.152 405 S CA -0.567 57.673 58.200 0.066 0.000 0.910 405 S CB 1.682 64.924 63.200 0.070 0.000 1.105 405 S HN 0.131 nan 8.310 nan 0.000 0.465 406 E N 1.346 121.569 120.200 0.039 0.000 2.478 406 E HA 0.081 4.522 4.350 0.151 0.000 0.194 406 E C 0.131 176.741 176.600 0.017 0.000 1.045 406 E CA 0.384 56.798 56.400 0.023 0.000 0.868 406 E CB 0.288 29.995 29.700 0.011 0.000 0.885 406 E HN 0.595 nan 8.360 nan 0.000 0.505 407 E N 0.438 120.653 120.200 0.025 0.000 2.243 407 E HA 0.189 4.630 4.350 0.151 0.000 0.260 407 E C -0.414 176.200 176.600 0.024 0.000 0.985 407 E CA -0.467 55.946 56.400 0.021 0.000 0.858 407 E CB 0.841 30.557 29.700 0.028 0.000 1.210 407 E HN -0.089 nan 8.360 nan 0.000 0.411 408 D N 0.587 120.997 120.400 0.017 0.000 2.738 408 D HA 0.081 4.812 4.640 0.151 0.000 0.246 408 D C 0.681 177.003 176.300 0.036 0.000 1.270 408 D CA 0.190 54.198 54.000 0.013 0.000 0.833 408 D CB 0.224 41.020 40.800 -0.006 0.000 1.040 408 D HN 0.358 nan 8.370 nan 0.000 0.487 409 S N -1.357 114.375 115.700 0.053 0.000 2.575 409 S HA 0.060 4.621 4.470 0.151 0.000 0.230 409 S C 0.755 175.422 174.600 0.112 0.000 1.062 409 S CA -0.349 57.897 58.200 0.077 0.000 0.913 409 S CB 0.526 63.765 63.200 0.065 0.000 0.837 409 S HN 0.019 nan 8.310 nan 0.000 0.487 410 Q N 1.449 121.314 119.800 0.107 0.000 2.390 410 Q HA 0.383 4.814 4.340 0.151 0.000 0.249 410 Q C -0.561 175.522 176.000 0.137 0.000 0.996 410 Q CA -0.116 55.772 55.803 0.141 0.000 0.899 410 Q CB 0.965 29.776 28.738 0.122 0.000 1.216 410 Q HN 0.382 nan 8.270 nan 0.000 0.465 411 E N 1.395 121.706 120.200 0.184 0.000 2.601 411 E HA 0.141 4.582 4.350 0.151 0.000 0.219 411 E C 0.016 176.551 176.600 -0.109 0.000 0.964 411 E CA 0.188 56.617 56.400 0.048 0.000 1.050 411 E CB 0.984 30.682 29.700 -0.003 0.000 1.068 411 E HN 0.526 nan 8.360 nan 0.000 0.496 412 H N -0.094 119.025 119.070 0.082 0.000 2.894 412 H HA 0.475 5.124 4.556 0.155 0.000 0.368 412 H C 0.173 175.547 175.328 0.077 0.000 1.181 412 H CA -0.507 55.534 56.048 -0.011 0.000 1.146 412 H CB 2.261 31.797 29.762 -0.377 0.000 1.839 412 H HN -0.025 nan 8.280 nan 0.000 0.557 413 T N -2.556 112.130 114.554 0.220 0.000 2.858 413 T HA 0.393 4.834 4.350 0.151 0.000 0.285 413 T C 1.079 175.962 174.700 0.305 0.000 1.052 413 T CA -0.460 61.770 62.100 0.218 0.000 1.009 413 T CB 1.468 70.433 68.868 0.162 0.000 1.241 413 T HN 0.615 nan 8.240 nan 0.000 0.542 414 G N 0.059 109.027 108.800 0.280 0.000 2.985 414 G HA2 0.207 4.258 3.960 0.151 0.000 0.209 414 G HA3 0.207 4.258 3.960 0.151 0.000 0.209 414 G C 0.612 175.665 174.900 0.253 0.000 1.165 414 G CA 0.065 45.355 45.100 0.317 0.000 0.776 414 G HN 0.844 nan 8.290 nan 0.000 0.541 415 S N 0.870 116.717 115.700 0.246 0.000 2.549 415 S HA 0.169 4.730 4.470 0.151 0.000 0.286 415 S C 0.955 175.694 174.600 0.231 0.000 1.314 415 S CA -0.509 57.803 58.200 0.187 0.000 1.062 415 S CB 0.287 63.589 63.200 0.170 0.000 0.865 415 S HN 0.629 nan 8.310 nan 0.000 0.498 416 Q N 3.169 123.038 119.800 0.115 0.000 2.428 416 Q HA 0.355 4.785 4.340 0.151 0.000 0.276 416 Q C -0.432 175.723 176.000 0.259 0.000 1.059 416 Q CA -0.190 55.705 55.803 0.154 0.000 0.923 416 Q CB 0.114 28.923 28.738 0.118 0.000 1.283 416 Q HN 0.563 nan 8.270 nan 0.000 0.447 417 L N -2.199 119.227 121.223 0.338 0.000 2.491 417 L HA 0.572 5.003 4.340 0.151 0.000 0.254 417 L C -0.557 176.404 176.870 0.151 0.000 1.048 417 L CA -1.393 53.596 54.840 0.248 0.000 0.855 417 L CB 1.568 43.790 42.059 0.272 0.000 1.466 417 L HN 0.747 nan 8.230 nan 0.000 0.409 418 R N 1.010 121.547 120.500 0.061 0.000 2.538 418 R HA 0.445 4.876 4.340 0.151 0.000 0.282 418 R C -0.986 175.214 176.300 -0.165 0.000 1.009 418 R CA 0.181 56.267 56.100 -0.023 0.000 1.063 418 R CB 0.194 30.489 30.300 -0.007 0.000 0.945 418 R HN 0.838 nan 8.270 nan 0.000 0.414 419 I N 3.357 123.794 120.570 -0.222 0.000 2.498 419 I HA 0.576 4.836 4.170 0.151 0.000 0.290 419 I C -1.312 174.712 176.117 -0.155 0.000 1.032 419 I CA -0.471 60.635 61.300 -0.324 0.000 1.073 419 I CB 1.874 39.520 38.000 -0.591 0.000 1.251 419 I HN 0.820 nan 8.210 nan 0.000 0.426 420 A N 5.669 128.414 122.820 -0.125 0.000 2.454 420 A HA 1.003 5.414 4.320 0.151 0.000 0.302 420 A C -1.342 176.223 177.584 -0.031 0.000 1.079 420 A CA -0.242 51.764 52.037 -0.051 0.000 0.731 420 A CB 1.805 20.789 19.000 -0.027 0.000 1.299 420 A HN 1.071 nan 8.150 nan 0.000 0.413 421 A N 0.066 122.896 122.820 0.018 0.000 2.609 421 A HA 0.795 5.206 4.320 0.151 0.000 0.291 421 A C -1.773 175.886 177.584 0.126 0.000 1.096 421 A CA -0.402 51.664 52.037 0.048 0.000 0.684 421 A CB 1.206 20.217 19.000 0.019 0.000 1.282 421 A HN 2.034 nan 8.150 nan 0.000 0.412 422 Y N 0.175 120.471 120.300 -0.007 0.000 2.479 422 Y HA 0.592 5.232 4.550 0.149 0.000 0.338 422 Y C 0.192 176.091 175.900 -0.002 0.000 1.055 422 Y CA 0.560 58.659 58.100 -0.002 0.000 1.023 422 Y CB 1.576 40.037 38.460 0.002 0.000 1.287 422 Y HN 2.460 nan 8.280 nan 0.000 0.447 423 G N 4.259 112.553 108.800 -0.843 0.000 2.466 423 G HA2 -0.082 3.969 3.960 0.151 0.000 0.316 423 G HA3 -0.082 3.969 3.960 0.151 0.000 0.316 423 G C -3.205 171.510 174.900 -0.308 0.000 1.270 423 G CA -0.959 43.743 45.100 -0.664 0.000 0.982 423 G HN 0.558 nan 8.290 nan 0.000 0.506 424 P HA 0.292 nan 4.420 nan 0.000 0.265 424 P C 0.315 177.595 177.300 -0.033 0.000 1.193 424 P CA 0.878 63.885 63.100 -0.154 0.000 0.765 424 P CB 0.070 31.733 31.700 -0.062 0.000 0.823 425 H N 0.653 119.680 119.070 -0.072 0.000 3.415 425 H HA -0.216 4.436 4.556 0.160 0.000 0.213 425 H C 1.260 176.566 175.328 -0.036 0.000 1.091 425 H CA 0.913 56.935 56.048 -0.043 0.000 1.182 425 H CB -1.817 27.926 29.762 -0.032 0.000 1.160 425 H HN 0.570 nan 8.280 nan 0.000 0.319 426 A N 0.901 123.723 122.820 0.004 0.000 2.070 426 A HA 0.128 4.539 4.320 0.151 0.000 0.220 426 A C 2.546 180.139 177.584 0.014 0.000 1.159 426 A CA 1.737 53.776 52.037 0.003 0.000 0.656 426 A CB -0.505 18.477 19.000 -0.031 0.000 0.800 426 A HN 0.589 nan 8.150 nan 0.000 0.453 427 A N 0.603 123.426 122.820 0.005 0.000 2.032 427 A HA -0.199 4.212 4.320 0.151 0.000 0.221 427 A C 1.642 179.248 177.584 0.038 0.000 1.165 427 A CA 1.618 53.664 52.037 0.015 0.000 0.645 427 A CB -0.553 18.448 19.000 0.002 0.000 0.807 427 A HN 0.563 nan 8.150 nan 0.000 0.453 428 N N 0.011 118.747 118.700 0.059 0.000 2.521 428 N HA -0.052 4.779 4.740 0.151 0.000 0.188 428 N C 1.364 176.916 175.510 0.071 0.000 1.146 428 N CA 1.298 54.392 53.050 0.073 0.000 0.893 428 N CB 0.204 38.747 38.487 0.094 0.000 0.975 428 N HN 0.596 nan 8.380 nan 0.000 0.451 429 V N -2.943 117.001 119.914 0.050 0.000 3.660 429 V HA 0.216 4.427 4.120 0.151 0.000 0.276 429 V C 0.819 176.934 176.094 0.035 0.000 1.317 429 V CA -0.078 62.245 62.300 0.037 0.000 1.097 429 V CB -0.223 31.597 31.823 -0.005 0.000 0.863 429 V HN -0.226 nan 8.190 nan 0.000 0.438 430 V N 2.271 122.208 119.914 0.038 0.000 2.834 430 V HA 0.754 4.965 4.120 0.151 0.000 0.301 430 V C 1.303 177.425 176.094 0.047 0.000 1.066 430 V CA 0.670 62.992 62.300 0.037 0.000 1.052 430 V CB 0.010 31.851 31.823 0.031 0.000 1.021 430 V HN 1.023 nan 8.190 nan 0.000 0.480 431 G N 2.551 111.379 108.800 0.047 0.000 2.698 431 G HA2 -0.140 3.911 3.960 0.151 0.000 0.233 431 G HA3 -0.140 3.911 3.960 0.151 0.000 0.233 431 G C -0.766 174.177 174.900 0.072 0.000 1.352 431 G CA -0.028 45.104 45.100 0.053 0.000 0.879 431 G HN 1.106 nan 8.290 nan 0.000 0.567 432 L N 1.645 122.914 121.223 0.076 0.000 2.319 432 L HA 0.681 5.111 4.340 0.151 0.000 0.280 432 L C 1.230 178.169 176.870 0.114 0.000 1.099 432 L CA 1.152 56.051 54.840 0.098 0.000 0.828 432 L CB 0.739 42.849 42.059 0.085 0.000 1.150 432 L HN 1.485 nan 8.230 nan 0.000 0.442 433 T N 0.328 114.978 114.554 0.160 0.000 2.831 433 T HA 0.565 5.006 4.350 0.151 0.000 0.287 433 T C -0.899 173.914 174.700 0.188 0.000 1.070 433 T CA -0.881 61.322 62.100 0.171 0.000 1.010 433 T CB 1.374 70.357 68.868 0.191 0.000 1.264 433 T HN 0.544 nan 8.240 nan 0.000 0.532 434 D N -0.958 119.529 120.400 0.145 0.000 2.228 434 D HA 0.298 5.029 4.640 0.151 0.000 0.247 434 D C 1.255 177.567 176.300 0.019 0.000 0.995 434 D CA -0.615 53.411 54.000 0.044 0.000 0.903 434 D CB 2.036 42.841 40.800 0.009 0.000 1.205 434 D HN 0.678 nan 8.370 nan 0.000 0.459 435 Q N 0.532 120.154 119.800 -0.297 0.000 2.217 435 Q HA -0.221 4.210 4.340 0.151 0.000 0.209 435 Q C 1.523 177.574 176.000 0.085 0.000 0.988 435 Q CA 2.305 57.931 55.803 -0.295 0.000 0.878 435 Q CB -0.039 28.433 28.738 -0.443 0.000 0.909 435 Q HN 0.752 nan 8.270 nan 0.000 0.424 436 T N -2.176 112.405 114.554 0.044 0.000 2.915 436 T HA -0.129 4.312 4.350 0.151 0.000 0.269 436 T C 1.262 176.176 174.700 0.355 0.000 1.071 436 T CA 1.150 63.351 62.100 0.168 0.000 1.132 436 T CB -0.251 68.673 68.868 0.094 0.000 0.878 436 T HN 0.241 nan 8.240 nan 0.000 0.479 437 D N 1.170 121.736 120.400 0.277 0.000 2.182 437 D HA -0.070 4.660 4.640 0.151 0.000 0.201 437 D C 1.963 178.459 176.300 0.327 0.000 0.986 437 D CA 0.807 54.990 54.000 0.304 0.000 0.847 437 D CB -0.235 40.687 40.800 0.204 0.000 0.942 437 D HN 0.309 nan 8.370 nan 0.000 0.467 438 L N 0.397 121.817 121.223 0.327 0.000 2.083 438 L HA -0.141 4.290 4.340 0.151 0.000 0.209 438 L C 2.079 179.105 176.870 0.260 0.000 1.083 438 L CA 1.303 56.318 54.840 0.291 0.000 0.752 438 L CB -0.855 41.415 42.059 0.352 0.000 0.899 438 L HN -0.073 nan 8.230 nan 0.000 0.433 439 F N -0.597 119.447 119.950 0.156 0.000 2.069 439 F HA -0.312 4.099 4.527 -0.193 0.000 0.298 439 F C 2.106 177.829 175.800 -0.128 0.000 1.113 439 F CA 1.951 59.937 58.000 -0.022 0.000 1.214 439 F CB -0.686 38.205 39.000 -0.181 0.000 0.978 439 F HN 0.163 nan 8.300 nan 0.000 0.474 440 Y N 0.267 120.575 120.300 0.014 0.000 2.242 440 Y HA -0.179 4.502 4.550 0.218 0.000 0.291 440 Y C 2.687 178.501 175.900 -0.145 0.000 1.137 440 Y CA 1.801 59.834 58.100 -0.112 0.000 1.181 440 Y CB -1.277 37.220 38.460 0.061 0.000 0.989 440 Y HN 0.021 nan 8.280 nan 0.000 0.527 441 T N 0.191 114.789 114.554 0.074 0.000 2.684 441 T HA -0.244 4.197 4.350 0.151 0.000 0.267 441 T C 1.942 176.586 174.700 -0.092 0.000 1.036 441 T CA 1.850 63.958 62.100 0.013 0.000 1.148 441 T CB -0.341 68.570 68.868 0.071 0.000 0.863 441 T HN 0.295 nan 8.240 nan 0.000 0.436 442 M N 0.537 120.069 119.600 -0.113 0.000 2.132 442 M HA -0.049 4.521 4.480 0.151 0.000 0.263 442 M C 2.467 178.618 176.300 -0.248 0.000 1.065 442 M CA 1.435 56.658 55.300 -0.128 0.000 1.122 442 M CB -0.396 32.174 32.600 -0.051 0.000 1.365 442 M HN 0.121 nan 8.290 nan 0.000 0.411 443 K N 0.813 120.948 120.400 -0.441 0.000 2.020 443 K HA -0.199 4.212 4.320 0.151 0.000 0.212 443 K C 1.956 178.395 176.600 -0.269 0.000 1.050 443 K CA 1.856 57.868 56.287 -0.458 0.000 0.929 443 K CB -0.125 31.935 32.500 -0.735 0.000 0.714 443 K HN 0.292 nan 8.250 nan 0.000 0.443 444 A N 0.797 123.479 122.820 -0.231 0.000 1.898 444 A HA -0.025 4.386 4.320 0.151 0.000 0.216 444 A C 2.307 179.690 177.584 -0.336 0.000 1.181 444 A CA 1.679 53.590 52.037 -0.210 0.000 0.620 444 A CB -0.711 18.195 19.000 -0.156 0.000 0.819 444 A HN 0.496 nan 8.150 nan 0.000 0.442 445 A N -0.366 122.198 122.820 -0.428 0.000 1.940 445 A HA -0.037 4.374 4.320 0.151 0.000 0.219 445 A C 2.004 179.456 177.584 -0.221 0.000 1.176 445 A CA 1.514 53.236 52.037 -0.526 0.000 0.631 445 A CB -0.511 18.317 19.000 -0.287 0.000 0.814 445 A HN 0.463 nan 8.150 nan 0.000 0.446 446 L N -1.224 119.905 121.223 -0.156 0.000 2.558 446 L HA 0.184 4.614 4.340 0.151 0.000 0.225 446 L C 1.539 178.360 176.870 -0.081 0.000 1.128 446 L CA 0.452 55.238 54.840 -0.090 0.000 0.868 446 L CB -0.179 41.838 42.059 -0.071 0.000 1.006 446 L HN 0.587 nan 8.230 nan 0.000 0.454 447 G N 0.730 109.467 108.800 -0.106 0.000 2.221 447 G HA2 -0.252 3.799 3.960 0.151 0.000 0.265 447 G HA3 -0.252 3.799 3.960 0.151 0.000 0.265 447 G C -0.148 174.714 174.900 -0.062 0.000 1.041 447 G CA -0.269 44.788 45.100 -0.072 0.000 0.807 447 G HN 0.075 nan 8.290 nan 0.000 0.502 448 L N -0.651 120.518 121.223 -0.090 0.000 2.395 448 L HA 0.732 5.163 4.340 0.151 0.000 0.269 448 L C 0.948 177.782 176.870 -0.060 0.000 1.133 448 L CA -0.329 54.463 54.840 -0.080 0.000 0.812 448 L CB 0.927 42.912 42.059 -0.123 0.000 1.125 448 L HN 0.482 nan 8.230 nan 0.000 0.452 449 K N 0.000 120.382 120.400 -0.031 0.000 2.780 449 K HA 0.000 4.411 4.320 0.151 0.000 0.191 449 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 449 K CB 0.000 32.507 32.500 0.012 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543