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 1ajc_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 LQGATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAE 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 SYGNXXXDSQ 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 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 2 P HA 0.533 nan 4.420 nan 0.000 0.276 2 P C -0.571 176.723 177.300 -0.009 0.000 1.243 2 P CA 0.173 63.267 63.100 -0.011 0.000 0.768 2 P CB 0.535 32.225 31.700 -0.018 0.000 0.856 3 E N 3.445 123.646 120.200 0.001 0.000 2.278 3 E HA 0.286 4.636 4.350 -0.001 0.000 0.272 3 E C -0.567 176.054 176.600 0.035 0.000 0.890 3 E CA -0.559 55.850 56.400 0.015 0.000 0.770 3 E CB 1.538 31.252 29.700 0.022 0.000 1.212 3 E HN 0.409 nan 8.360 nan 0.000 0.415 4 M N 4.261 123.888 119.600 0.046 0.000 2.227 4 M HA 0.186 4.666 4.480 -0.001 0.000 0.349 4 M C -1.988 174.460 176.300 0.247 0.000 1.443 4 M CA -1.326 54.025 55.300 0.084 0.000 1.110 4 M CB 0.220 32.775 32.600 -0.075 0.000 1.773 4 M HN 0.070 nan 8.290 nan 0.000 0.463 5 P HA 0.199 nan 4.420 nan 0.000 0.275 5 P C -1.023 176.379 177.300 0.171 0.000 1.228 5 P CA -0.393 62.794 63.100 0.146 0.000 0.786 5 P CB 0.821 32.570 31.700 0.082 0.000 0.927 6 V N 0.695 120.621 119.914 0.020 0.000 2.495 6 V HA 0.296 4.416 4.120 -0.001 0.000 0.298 6 V C -0.048 176.054 176.094 0.013 0.000 1.031 6 V CA -1.378 60.868 62.300 -0.089 0.000 0.871 6 V CB 1.333 32.975 31.823 -0.301 0.000 0.988 6 V HN 0.150 nan 8.190 nan 0.000 0.432 7 L N 4.683 125.946 121.223 0.067 0.000 2.791 7 L HA 0.116 4.456 4.340 -0.001 0.000 0.276 7 L C 1.738 178.698 176.870 0.148 0.000 1.136 7 L CA 0.854 55.755 54.840 0.103 0.000 1.008 7 L CB -0.951 41.212 42.059 0.173 0.000 1.348 7 L HN 0.800 nan 8.230 nan 0.000 0.476 8 E N 1.873 122.099 120.200 0.044 0.000 2.204 8 E HA -0.064 4.286 4.350 -0.001 0.000 0.194 8 E C 0.415 177.015 176.600 -0.001 0.000 0.989 8 E CA 0.624 57.056 56.400 0.054 0.000 0.824 8 E CB 0.155 29.861 29.700 0.010 0.000 0.756 8 E HN 0.571 nan 8.360 nan 0.000 0.477 9 N N -0.318 118.207 118.700 -0.292 0.000 3.063 9 N HA 0.040 4.780 4.740 -0.001 0.000 0.242 9 N C -1.195 173.830 175.510 -0.808 0.000 1.146 9 N CA -0.119 52.546 53.050 -0.641 0.000 0.974 9 N CB 0.680 39.012 38.487 -0.259 0.000 1.584 9 N HN -0.148 nan 8.380 nan 0.000 0.636 10 R N 1.538 121.147 120.500 -1.486 0.000 2.834 10 R HA 0.415 4.754 4.340 -0.001 0.000 0.362 10 R C -0.305 175.717 176.300 -0.465 0.000 1.147 10 R CA -0.356 55.295 56.100 -0.748 0.000 1.125 10 R CB 0.918 30.933 30.300 -0.476 0.000 1.361 10 R HN 0.488 nan 8.270 nan 0.000 0.598 11 A N 0.531 123.129 122.820 -0.371 0.000 2.264 11 A HA 0.691 5.011 4.320 -0.001 0.000 0.304 11 A C 0.217 177.747 177.584 -0.091 0.000 1.100 11 A CA -0.488 51.480 52.037 -0.115 0.000 0.839 11 A CB 0.659 19.629 19.000 -0.051 0.000 1.121 11 A HN 0.394 nan 8.150 nan 0.000 0.496 12 A N 1.069 123.861 122.820 -0.046 0.000 2.524 12 A HA 0.195 4.515 4.320 -0.001 0.000 0.271 12 A C 0.880 178.436 177.584 -0.048 0.000 1.097 12 A CA -0.091 51.921 52.037 -0.041 0.000 0.791 12 A CB -0.178 18.806 19.000 -0.027 0.000 1.028 12 A HN 0.721 nan 8.150 nan 0.000 0.518 13 Q N 1.631 121.398 119.800 -0.056 0.000 2.576 13 Q HA -0.039 4.301 4.340 -0.001 0.000 0.218 13 Q C 1.040 177.017 176.000 -0.039 0.000 0.983 13 Q CA 1.275 57.045 55.803 -0.054 0.000 0.920 13 Q CB -0.111 28.593 28.738 -0.057 0.000 0.973 13 Q HN 0.970 nan 8.270 nan 0.000 0.528 14 G N -0.299 108.482 108.800 -0.032 0.000 2.899 14 G HA2 0.046 4.006 3.960 -0.001 0.000 0.137 14 G HA3 0.046 4.006 3.960 -0.001 0.000 0.137 14 G C -1.587 173.299 174.900 -0.022 0.000 1.198 14 G CA -0.507 44.578 45.100 -0.026 0.000 1.126 14 G HN 0.090 nan 8.290 nan 0.000 0.589 15 D N 0.839 121.227 120.400 -0.020 0.000 2.411 15 D HA 0.338 4.978 4.640 -0.001 0.000 0.225 15 D C 1.565 177.855 176.300 -0.017 0.000 1.156 15 D CA -0.645 53.344 54.000 -0.018 0.000 0.874 15 D CB 0.656 41.447 40.800 -0.016 0.000 1.034 15 D HN 0.054 nan 8.370 nan 0.000 0.502 16 I N 2.970 123.529 120.570 -0.018 0.000 2.182 16 I HA -0.339 3.830 4.170 -0.001 0.000 0.248 16 I C 2.444 178.553 176.117 -0.014 0.000 1.073 16 I CA 1.884 63.174 61.300 -0.016 0.000 1.335 16 I CB -1.042 36.948 38.000 -0.017 0.000 1.031 16 I HN 0.618 nan 8.210 nan 0.000 0.420 17 T N -2.083 112.463 114.554 -0.013 0.000 3.023 17 T HA 0.287 4.637 4.350 -0.001 0.000 0.266 17 T C 0.958 175.651 174.700 -0.011 0.000 1.093 17 T CA 0.403 62.496 62.100 -0.012 0.000 1.129 17 T CB -0.435 68.426 68.868 -0.012 0.000 0.899 17 T HN 0.305 nan 8.240 nan 0.000 0.491 18 A N 2.364 125.177 122.820 -0.012 0.000 2.286 18 A HA 0.652 4.972 4.320 -0.001 0.000 0.286 18 A C -2.493 175.084 177.584 -0.011 0.000 1.097 18 A CA -1.907 50.123 52.037 -0.011 0.000 0.821 18 A CB -0.058 18.934 19.000 -0.012 0.000 1.076 18 A HN 0.199 nan 8.150 nan 0.000 0.490 19 P HA 0.230 nan 4.420 nan 0.000 0.265 19 P C 1.094 178.387 177.300 -0.012 0.000 1.193 19 P CA 1.876 64.970 63.100 -0.010 0.000 0.765 19 P CB 0.573 32.268 31.700 -0.009 0.000 0.823 20 G N 2.870 111.663 108.800 -0.012 0.000 2.238 20 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.270 20 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.270 20 G C 1.351 176.241 174.900 -0.017 0.000 0.977 20 G CA 0.694 45.785 45.100 -0.014 0.000 0.639 20 G HN 0.758 nan 8.290 nan 0.000 0.544 21 G N 0.141 108.931 108.800 -0.017 0.000 2.470 21 G HA2 0.256 4.215 3.960 -0.001 0.000 0.220 21 G HA3 0.256 4.215 3.960 -0.001 0.000 0.220 21 G C 1.601 176.488 174.900 -0.021 0.000 1.121 21 G CA 1.830 46.919 45.100 -0.019 0.000 0.766 21 G HN 1.577 nan 8.290 nan 0.000 0.553 22 A N -0.084 122.725 122.820 -0.019 0.000 2.275 22 A HA 0.390 4.710 4.320 -0.001 0.000 0.212 22 A C 1.315 178.886 177.584 -0.022 0.000 1.201 22 A CA -0.440 51.586 52.037 -0.019 0.000 0.843 22 A CB 0.049 19.041 19.000 -0.013 0.000 0.873 22 A HN 0.317 nan 8.150 nan 0.000 0.492 23 R N -0.072 120.413 120.500 -0.024 0.000 2.623 23 R HA 0.238 4.578 4.340 -0.001 0.000 0.271 23 R C 0.573 176.848 176.300 -0.042 0.000 1.043 23 R CA 0.084 56.167 56.100 -0.028 0.000 1.083 23 R CB 0.412 30.696 30.300 -0.027 0.000 0.974 23 R HN 0.353 nan 8.270 nan 0.000 0.436 24 R N 1.550 122.022 120.500 -0.047 0.000 2.307 24 R HA 0.198 4.538 4.340 -0.001 0.000 0.200 24 R C 0.105 176.351 176.300 -0.091 0.000 0.893 24 R CA 0.174 56.227 56.100 -0.078 0.000 1.042 24 R CB 0.330 30.589 30.300 -0.069 0.000 1.059 24 R HN 0.365 nan 8.270 nan 0.000 0.530 25 L N 0.880 122.067 121.223 -0.060 0.000 2.322 25 L HA 0.288 4.627 4.340 -0.001 0.000 0.279 25 L C 1.091 177.932 176.870 -0.048 0.000 1.036 25 L CA -0.361 54.447 54.840 -0.054 0.000 0.807 25 L CB 1.842 43.880 42.059 -0.034 0.000 1.226 25 L HN 0.053 nan 8.230 nan 0.000 0.433 26 T N -2.352 112.173 114.554 -0.048 0.000 3.054 26 T HA 0.496 4.845 4.350 -0.001 0.000 0.255 26 T C 0.479 175.161 174.700 -0.029 0.000 1.035 26 T CA 0.144 62.220 62.100 -0.040 0.000 0.941 26 T CB 0.491 69.332 68.868 -0.045 0.000 1.026 26 T HN 0.816 nan 8.240 nan 0.000 0.533 27 G N 0.306 109.091 108.800 -0.026 0.000 2.428 27 G HA2 0.405 4.364 3.960 -0.001 0.000 0.305 27 G HA3 0.405 4.364 3.960 -0.001 0.000 0.305 27 G C -2.185 172.706 174.900 -0.015 0.000 1.260 27 G CA -0.823 44.266 45.100 -0.019 0.000 0.853 27 G HN 0.165 nan 8.290 nan 0.000 0.480 28 D N -0.316 120.077 120.400 -0.011 0.000 2.350 28 D HA 0.447 5.087 4.640 -0.001 0.000 0.249 28 D C 1.105 177.401 176.300 -0.006 0.000 1.119 28 D CA -0.130 53.866 54.000 -0.007 0.000 0.886 28 D CB 1.123 41.920 40.800 -0.005 0.000 1.195 28 D HN 0.185 nan 8.370 nan 0.000 0.437 29 Q N 1.838 121.636 119.800 -0.003 0.000 2.356 29 Q HA 0.010 4.350 4.340 -0.001 0.000 0.205 29 Q C 1.649 177.651 176.000 0.004 0.000 0.901 29 Q CA 0.261 56.064 55.803 0.000 0.000 0.938 29 Q CB 0.108 28.848 28.738 0.003 0.000 1.081 29 Q HN 0.539 nan 8.270 nan 0.000 0.517 30 T N 1.713 116.268 114.554 0.002 0.000 2.685 30 T HA -0.232 4.118 4.350 -0.001 0.000 0.268 30 T C 1.831 176.533 174.700 0.002 0.000 1.034 30 T CA 1.874 63.975 62.100 0.002 0.000 1.149 30 T CB -0.085 68.783 68.868 0.001 0.000 0.860 30 T HN 0.453 nan 8.240 nan 0.000 0.449 31 A N 1.272 124.093 122.820 0.001 0.000 1.873 31 A HA 0.230 4.550 4.320 -0.001 0.000 0.215 31 A C 2.693 180.279 177.584 0.004 0.000 1.186 31 A CA 1.793 53.831 52.037 0.001 0.000 0.616 31 A CB -1.208 17.792 19.000 -0.000 0.000 0.823 31 A HN 0.513 nan 8.150 nan 0.000 0.442 32 A N -0.640 122.184 122.820 0.007 0.000 1.948 32 A HA -0.104 4.216 4.320 -0.001 0.000 0.220 32 A C 2.132 179.728 177.584 0.020 0.000 1.177 32 A CA 1.784 53.830 52.037 0.015 0.000 0.636 32 A CB -0.592 18.418 19.000 0.017 0.000 0.815 32 A HN 0.435 nan 8.150 nan 0.000 0.449 33 L N -0.789 120.443 121.223 0.015 0.000 2.056 33 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 33 L C 2.747 179.619 176.870 0.004 0.000 1.078 33 L CA 1.575 56.424 54.840 0.015 0.000 0.749 33 L CB -0.354 41.712 42.059 0.013 0.000 0.901 33 L HN 0.313 nan 8.230 nan 0.000 0.433 34 R N -0.390 120.109 120.500 -0.001 0.000 2.091 34 R HA -0.168 4.172 4.340 -0.001 0.000 0.238 34 R C 1.540 177.832 176.300 -0.013 0.000 1.136 34 R CA 1.528 57.623 56.100 -0.009 0.000 0.959 34 R CB -0.516 29.780 30.300 -0.008 0.000 0.856 34 R HN 0.366 nan 8.270 nan 0.000 0.437 35 D N -0.276 120.121 120.400 -0.005 0.000 2.378 35 D HA -0.038 4.601 4.640 -0.001 0.000 0.222 35 D C 1.093 177.386 176.300 -0.011 0.000 0.980 35 D CA 0.880 54.876 54.000 -0.006 0.000 0.907 35 D CB 0.156 40.960 40.800 0.006 0.000 0.899 35 D HN 0.070 nan 8.370 nan 0.000 0.527 36 S N -0.486 115.208 115.700 -0.009 0.000 2.535 36 S HA 0.168 4.637 4.470 -0.001 0.000 0.214 36 S C 0.852 175.415 174.600 -0.062 0.000 0.980 36 S CA -0.243 57.944 58.200 -0.021 0.000 0.907 36 S CB 0.728 63.942 63.200 0.023 0.000 0.790 36 S HN 0.151 nan 8.310 nan 0.000 0.510 37 L N 2.056 123.245 121.223 -0.056 0.000 2.260 37 L HA 0.545 4.885 4.340 -0.001 0.000 0.289 37 L C 0.084 176.894 176.870 -0.100 0.000 1.057 37 L CA -0.189 54.606 54.840 -0.075 0.000 0.811 37 L CB 1.307 43.335 42.059 -0.053 0.000 1.184 37 L HN 0.015 nan 8.230 nan 0.000 0.429 38 S N 0.862 116.475 115.700 -0.145 0.000 2.536 38 S HA 0.418 4.888 4.470 -0.001 0.000 0.271 38 S C -0.651 173.779 174.600 -0.282 0.000 1.134 38 S CA -0.773 57.326 58.200 -0.169 0.000 0.897 38 S CB 1.477 64.584 63.200 -0.155 0.000 1.094 38 S HN 0.699 nan 8.310 nan 0.000 0.473 39 D N 1.785 122.014 120.400 -0.286 0.000 2.440 39 D HA 0.149 4.788 4.640 -0.001 0.000 0.216 39 D C 0.415 176.549 176.300 -0.276 0.000 1.150 39 D CA -0.361 53.348 54.000 -0.485 0.000 0.832 39 D CB -0.035 40.612 40.800 -0.254 0.000 0.992 39 D HN 0.626 nan 8.370 nan 0.000 0.502 40 K N 0.717 121.032 120.400 -0.142 0.000 2.380 40 K HA 0.221 4.540 4.320 -0.001 0.000 0.267 40 K C -2.457 174.215 176.600 0.121 0.000 0.990 40 K CA -1.148 55.132 56.287 -0.011 0.000 0.946 40 K CB 0.207 32.686 32.500 -0.035 0.000 0.937 40 K HN -0.194 nan 8.250 nan 0.000 0.491 41 P HA 0.033 nan 4.420 nan 0.000 0.271 41 P C -1.303 176.033 177.300 0.060 0.000 1.218 41 P CA -0.190 62.976 63.100 0.111 0.000 0.780 41 P CB 1.187 32.910 31.700 0.038 0.000 0.901 42 A N 2.918 125.759 122.820 0.036 0.000 2.301 42 A HA 0.234 4.553 4.320 -0.001 0.000 0.298 42 A C 1.269 178.826 177.584 -0.046 0.000 1.185 42 A CA -0.355 51.678 52.037 -0.006 0.000 0.830 42 A CB 0.263 19.259 19.000 -0.006 0.000 1.112 42 A HN 0.566 nan 8.150 nan 0.000 0.508 43 K N 1.699 122.060 120.400 -0.063 0.000 2.098 43 K HA -0.007 4.313 4.320 -0.001 0.000 0.203 43 K C 0.056 176.574 176.600 -0.137 0.000 1.051 43 K CA 0.892 57.136 56.287 -0.072 0.000 0.957 43 K CB -0.024 32.441 32.500 -0.058 0.000 0.738 43 K HN 0.856 nan 8.250 nan 0.000 0.447 44 N N 0.020 118.586 118.700 -0.223 0.000 2.380 44 N HA 0.365 5.105 4.740 -0.001 0.000 0.290 44 N C -0.997 174.352 175.510 -0.269 0.000 1.236 44 N CA -0.536 52.240 53.050 -0.456 0.000 0.780 44 N CB 2.244 40.137 38.487 -0.991 0.000 1.438 44 N HN -0.040 nan 8.380 nan 0.000 0.491 45 I N 1.536 121.964 120.570 -0.237 0.000 2.534 45 I HA 0.416 4.586 4.170 -0.001 0.000 0.288 45 I C -0.897 175.155 176.117 -0.109 0.000 1.077 45 I CA -0.518 60.743 61.300 -0.065 0.000 1.051 45 I CB 2.168 40.236 38.000 0.114 0.000 1.234 45 I HN 0.290 nan 8.210 nan 0.000 0.425 46 I N 6.860 127.393 120.570 -0.061 0.000 2.418 46 I HA 0.345 4.514 4.170 -0.001 0.000 0.287 46 I C -1.035 175.021 176.117 -0.101 0.000 1.008 46 I CA -0.707 60.549 61.300 -0.073 0.000 1.104 46 I CB 2.144 40.167 38.000 0.039 0.000 1.264 46 I HN 0.298 nan 8.210 nan 0.000 0.438 47 L N 8.169 129.283 121.223 -0.181 0.000 2.318 47 L HA 0.475 4.815 4.340 -0.001 0.000 0.277 47 L C -1.144 175.629 176.870 -0.161 0.000 1.008 47 L CA -0.344 54.402 54.840 -0.157 0.000 0.846 47 L CB 0.881 42.856 42.059 -0.139 0.000 1.220 47 L HN 0.364 nan 8.230 nan 0.000 0.423 48 L N 6.532 127.665 121.223 -0.150 0.000 2.257 48 L HA 0.420 4.760 4.340 -0.001 0.000 0.290 48 L C -0.250 176.511 176.870 -0.182 0.000 1.044 48 L CA -0.241 54.512 54.840 -0.146 0.000 0.810 48 L CB 1.127 43.108 42.059 -0.131 0.000 1.193 48 L HN 0.488 nan 8.230 nan 0.000 0.425 49 I N 2.974 123.443 120.570 -0.168 0.000 2.330 49 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 49 I C 0.816 176.854 176.117 -0.133 0.000 1.001 49 I CA -0.213 60.973 61.300 -0.190 0.000 1.193 49 I CB 1.657 39.549 38.000 -0.180 0.000 1.345 49 I HN 0.572 nan 8.210 nan 0.000 0.461 50 G N 4.995 113.708 108.800 -0.145 0.000 2.404 50 G HA2 0.204 4.163 3.960 -0.001 0.000 0.316 50 G HA3 0.204 4.163 3.960 -0.001 0.000 0.316 50 G C -0.238 174.595 174.900 -0.112 0.000 1.074 50 G CA -0.388 44.637 45.100 -0.125 0.000 0.989 50 G HN 0.516 nan 8.290 nan 0.000 0.430 51 D N 1.863 122.211 120.400 -0.087 0.000 2.356 51 D HA 0.369 5.009 4.640 -0.001 0.000 0.272 51 D C 1.442 177.693 176.300 -0.081 0.000 1.337 51 D CA 1.751 55.690 54.000 -0.101 0.000 0.970 51 D CB 0.290 41.071 40.800 -0.031 0.000 1.092 51 D HN 0.753 nan 8.370 nan 0.000 0.516 52 G N 3.401 112.101 108.800 -0.165 0.000 2.141 52 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.231 52 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.231 52 G C 0.589 175.534 174.900 0.076 0.000 0.984 52 G CA -0.024 45.123 45.100 0.078 0.000 0.660 52 G HN 0.534 nan 8.290 nan 0.000 0.525 53 M N 2.330 121.917 119.600 -0.021 0.000 3.254 53 M HA 0.447 4.927 4.480 -0.001 0.000 0.257 53 M C 1.147 177.451 176.300 0.007 0.000 1.490 53 M CA 0.639 55.928 55.300 -0.018 0.000 1.620 53 M CB -0.627 31.931 32.600 -0.070 0.000 1.157 53 M HN 0.310 nan 8.290 nan 0.000 0.541 54 G N 1.442 110.278 108.800 0.060 0.000 2.563 54 G HA2 0.100 4.060 3.960 -0.001 0.000 0.283 54 G HA3 0.100 4.060 3.960 -0.001 0.000 0.283 54 G C 0.315 175.254 174.900 0.065 0.000 1.309 54 G CA -0.467 44.681 45.100 0.079 0.000 1.022 54 G HN 0.649 nan 8.290 nan 0.000 0.501 55 D N -0.596 119.847 120.400 0.071 0.000 2.149 55 D HA -0.165 4.474 4.640 -0.001 0.000 0.198 55 D C 2.457 178.798 176.300 0.067 0.000 0.990 55 D CA 1.641 55.678 54.000 0.063 0.000 0.839 55 D CB 0.067 40.905 40.800 0.063 0.000 0.948 55 D HN 0.298 nan 8.370 nan 0.000 0.460 56 S N 0.462 116.206 115.700 0.073 0.000 2.368 56 S HA -0.179 4.291 4.470 -0.001 0.000 0.225 56 S C 1.773 176.414 174.600 0.068 0.000 1.030 56 S CA 1.209 59.449 58.200 0.066 0.000 0.999 56 S CB 0.069 63.310 63.200 0.068 0.000 0.844 56 S HN 0.073 nan 8.310 nan 0.000 0.459 57 E N 0.972 121.216 120.200 0.072 0.000 2.150 57 E HA 0.049 4.398 4.350 -0.001 0.000 0.193 57 E C 1.897 178.541 176.600 0.073 0.000 0.985 57 E CA 1.016 57.454 56.400 0.064 0.000 0.814 57 E CB -0.211 29.517 29.700 0.047 0.000 0.752 57 E HN 0.589 nan 8.360 nan 0.000 0.466 58 I N 0.396 121.011 120.570 0.075 0.000 2.202 58 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 58 I C 1.936 178.151 176.117 0.164 0.000 1.091 58 I CA 1.359 62.728 61.300 0.116 0.000 1.368 58 I CB -0.540 37.512 38.000 0.086 0.000 1.058 58 I HN 0.108 nan 8.210 nan 0.000 0.410 59 T N 0.977 115.598 114.554 0.111 0.000 2.788 59 T HA -0.110 4.240 4.350 -0.001 0.000 0.268 59 T C 2.063 176.821 174.700 0.097 0.000 1.044 59 T CA 1.299 63.454 62.100 0.092 0.000 1.139 59 T CB -0.305 68.603 68.868 0.066 0.000 0.867 59 T HN 0.461 nan 8.240 nan 0.000 0.454 60 A N 1.448 124.329 122.820 0.101 0.000 1.898 60 A HA 0.234 4.554 4.320 -0.001 0.000 0.216 60 A C 2.635 180.317 177.584 0.162 0.000 1.181 60 A CA 1.660 53.762 52.037 0.108 0.000 0.620 60 A CB -1.011 18.038 19.000 0.081 0.000 0.819 60 A HN 0.512 nan 8.150 nan 0.000 0.442 61 A N -0.499 122.440 122.820 0.198 0.000 1.929 61 A HA -0.067 4.253 4.320 -0.001 0.000 0.216 61 A C 2.239 180.007 177.584 0.308 0.000 1.176 61 A CA 1.478 53.697 52.037 0.303 0.000 0.628 61 A CB -0.449 18.744 19.000 0.322 0.000 0.816 61 A HN 0.540 nan 8.150 nan 0.000 0.444 62 R N -0.181 120.412 120.500 0.155 0.000 2.070 62 R HA -0.177 4.163 4.340 -0.001 0.000 0.232 62 R C 1.953 178.181 176.300 -0.121 0.000 1.138 62 R CA 1.766 57.687 56.100 -0.300 0.000 0.936 62 R CB -0.429 29.742 30.300 -0.215 0.000 0.839 62 R HN 0.479 nan 8.270 nan 0.000 0.429 63 N N 0.139 118.842 118.700 0.005 0.000 2.058 63 N HA -0.279 4.461 4.740 -0.001 0.000 0.200 63 N C 1.554 177.100 175.510 0.061 0.000 1.033 63 N CA 2.014 55.083 53.050 0.031 0.000 0.880 63 N CB -0.912 37.616 38.487 0.069 0.000 1.069 63 N HN 0.326 nan 8.380 nan 0.000 0.461 64 Y N 0.674 120.995 120.300 0.035 0.000 2.145 64 Y HA -0.070 4.480 4.550 -0.001 0.000 0.286 64 Y C 2.235 178.182 175.900 0.078 0.000 1.145 64 Y CA 2.043 60.184 58.100 0.068 0.000 1.148 64 Y CB -0.559 37.981 38.460 0.133 0.000 0.981 64 Y HN 0.124 nan 8.280 nan 0.000 0.507 65 A N -0.512 122.521 122.820 0.354 0.000 1.935 65 A HA -0.012 4.308 4.320 -0.001 0.000 0.214 65 A C 1.820 179.420 177.584 0.026 0.000 1.178 65 A CA 1.549 53.758 52.037 0.287 0.000 0.640 65 A CB -0.190 19.097 19.000 0.477 0.000 0.825 65 A HN 0.497 nan 8.150 nan 0.000 0.447 66 E N -1.221 118.901 120.200 -0.129 0.000 2.539 66 E HA 0.335 4.685 4.350 -0.001 0.000 0.215 66 E C 0.689 177.221 176.600 -0.115 0.000 0.965 66 E CA 0.627 56.931 56.400 -0.161 0.000 1.019 66 E CB 0.578 30.080 29.700 -0.329 0.000 1.059 66 E HN 0.699 nan 8.360 nan 0.000 0.496 67 G N 1.097 109.836 108.800 -0.103 0.000 2.690 67 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.686 67 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.686 67 G C 0.768 175.631 174.900 -0.062 0.000 1.277 67 G CA -0.205 44.849 45.100 -0.076 0.000 0.799 67 G HN 0.182 nan 8.290 nan 0.000 0.613 68 A N 0.168 122.965 122.820 -0.038 0.000 1.948 68 A HA 0.242 4.561 4.320 -0.001 0.000 0.220 68 A C 2.594 180.165 177.584 -0.021 0.000 1.177 68 A CA 2.651 54.675 52.037 -0.023 0.000 0.636 68 A CB -0.522 18.471 19.000 -0.012 0.000 0.815 68 A HN 2.402 nan 8.150 nan 0.000 0.449 69 G N -0.856 107.929 108.800 -0.024 0.000 3.233 69 G HA2 0.420 4.380 3.960 -0.001 0.000 0.227 69 G HA3 0.420 4.380 3.960 -0.001 0.000 0.227 69 G C 0.695 175.589 174.900 -0.010 0.000 1.175 69 G CA 0.525 45.615 45.100 -0.016 0.000 0.781 69 G HN 0.722 nan 8.290 nan 0.000 0.542 70 G N -0.393 108.391 108.800 -0.028 0.000 2.611 70 G HA2 0.442 4.402 3.960 -0.001 0.000 0.273 70 G HA3 0.442 4.402 3.960 -0.001 0.000 0.273 70 G C -1.132 173.807 174.900 0.064 0.000 1.305 70 G CA -0.569 44.516 45.100 -0.025 0.000 1.010 70 G HN 0.200 nan 8.290 nan 0.000 0.509 71 F N -0.994 118.865 119.950 -0.153 0.000 2.588 71 F HA 0.561 5.087 4.527 -0.000 0.000 0.318 71 F C -1.706 174.053 175.800 -0.068 0.000 1.155 71 F CA -1.923 56.023 58.000 -0.090 0.000 0.967 71 F CB 1.511 40.492 39.000 -0.031 0.000 1.236 71 F HN 0.257 nan 8.300 nan 0.000 0.455 72 F N 5.750 125.418 119.950 -0.470 0.000 2.421 72 F HA 0.341 4.868 4.527 -0.000 0.000 0.358 72 F C 1.323 176.606 175.800 -0.862 0.000 1.115 72 F CA -0.432 57.299 58.000 -0.449 0.000 1.160 72 F CB 1.457 40.281 39.000 -0.293 0.000 1.123 72 F HN 0.514 nan 8.300 nan 0.000 0.508 73 K N 1.743 121.945 120.400 -0.330 0.000 2.442 73 K HA -0.030 4.290 4.320 -0.001 0.000 0.198 73 K C 1.795 178.250 176.600 -0.242 0.000 1.044 73 K CA 1.019 57.118 56.287 -0.314 0.000 0.948 73 K CB -0.082 32.399 32.500 -0.032 0.000 0.762 73 K HN 0.842 nan 8.250 nan 0.000 0.472 74 G N -0.231 108.437 108.800 -0.220 0.000 2.764 74 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.218 74 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.218 74 G C 1.294 176.074 174.900 -0.201 0.000 1.304 74 G CA -0.191 44.797 45.100 -0.185 0.000 0.847 74 G HN 0.095 nan 8.290 nan 0.000 0.610 75 I N 1.687 122.121 120.570 -0.227 0.000 2.248 75 I HA -0.156 4.014 4.170 -0.001 0.000 0.248 75 I C 1.380 177.429 176.117 -0.113 0.000 1.107 75 I CA 1.349 62.538 61.300 -0.186 0.000 1.373 75 I CB -0.016 37.830 38.000 -0.257 0.000 1.055 75 I HN 0.117 nan 8.210 nan 0.000 0.418 76 D N 0.366 120.664 120.400 -0.171 0.000 2.369 76 D HA 0.152 4.792 4.640 -0.001 0.000 0.211 76 D C 1.870 178.189 176.300 0.032 0.000 1.077 76 D CA 0.482 54.434 54.000 -0.080 0.000 0.842 76 D CB 0.426 41.179 40.800 -0.078 0.000 0.947 76 D HN 0.263 nan 8.370 nan 0.000 0.509 77 A N 0.329 123.100 122.820 -0.082 0.000 2.208 77 A HA 0.083 4.403 4.320 -0.001 0.000 0.209 77 A C 0.968 178.580 177.584 0.048 0.000 1.161 77 A CA 0.008 52.105 52.037 0.099 0.000 0.782 77 A CB -0.276 18.731 19.000 0.011 0.000 0.816 77 A HN 0.107 nan 8.150 nan 0.000 0.477 78 L N 1.546 122.782 121.223 0.020 0.000 2.385 78 L HA 0.167 4.507 4.340 -0.001 0.000 0.281 78 L C -0.875 176.047 176.870 0.087 0.000 1.106 78 L CA -1.237 53.630 54.840 0.045 0.000 0.856 78 L CB 0.670 42.748 42.059 0.030 0.000 1.186 78 L HN 0.158 nan 8.230 nan 0.000 0.453 79 P HA -0.158 nan 4.420 nan 0.000 0.215 79 P C 0.237 177.585 177.300 0.080 0.000 1.157 79 P CA 1.131 64.297 63.100 0.110 0.000 0.874 79 P CB 0.256 32.042 31.700 0.144 0.000 0.790 80 L N 1.100 122.369 121.223 0.076 0.000 2.265 80 L HA 0.305 4.645 4.340 -0.001 0.000 0.288 80 L C 0.783 177.673 176.870 0.033 0.000 1.058 80 L CA 0.155 55.022 54.840 0.046 0.000 0.809 80 L CB 0.280 42.360 42.059 0.035 0.000 1.179 80 L HN 0.082 nan 8.230 nan 0.000 0.429 81 T N -0.172 114.397 114.554 0.025 0.000 2.907 81 T HA 0.951 5.300 4.350 -0.001 0.000 0.292 81 T C 0.034 174.740 174.700 0.011 0.000 1.043 81 T CA -0.583 61.524 62.100 0.011 0.000 1.003 81 T CB 2.709 71.589 68.868 0.019 0.000 1.084 81 T HN 0.753 nan 8.240 nan 0.000 0.483 82 G N 0.323 109.120 108.800 -0.004 0.000 2.731 82 G HA2 0.609 4.569 3.960 -0.001 0.000 0.309 82 G HA3 0.609 4.569 3.960 -0.001 0.000 0.309 82 G C -2.163 172.742 174.900 0.008 0.000 1.273 82 G CA -0.912 44.197 45.100 0.014 0.000 0.798 82 G HN 0.726 nan 8.290 nan 0.000 0.509 83 Q N -0.522 119.307 119.800 0.049 0.000 2.331 83 Q HA 0.584 4.924 4.340 -0.001 0.000 0.272 83 Q C -1.563 174.555 176.000 0.197 0.000 1.062 83 Q CA -0.783 55.071 55.803 0.086 0.000 0.806 83 Q CB 2.626 31.421 28.738 0.095 0.000 1.312 83 Q HN 0.735 nan 8.270 nan 0.000 0.431 84 Y N -1.164 119.195 120.300 0.098 0.000 2.462 84 Y HA 0.812 5.362 4.550 -0.001 0.000 0.346 84 Y C -0.574 175.399 175.900 0.122 0.000 0.976 84 Y CA -1.905 56.261 58.100 0.110 0.000 1.044 84 Y CB 0.480 39.008 38.460 0.113 0.000 1.230 84 Y HN 0.569 nan 8.280 nan 0.000 0.455 85 T N 0.433 115.091 114.554 0.174 0.000 2.909 85 T HA 0.466 4.816 4.350 -0.001 0.000 0.289 85 T C -0.562 174.042 174.700 -0.160 0.000 1.005 85 T CA -0.183 61.916 62.100 -0.001 0.000 1.084 85 T CB 0.470 69.420 68.868 0.136 0.000 0.975 85 T HN 0.975 nan 8.240 nan 0.000 0.509 86 H N -0.678 118.413 119.070 0.034 0.000 2.901 86 H HA 0.344 4.899 4.556 -0.001 0.000 0.227 86 H C -0.674 174.653 175.328 -0.002 0.000 1.390 86 H CA -1.296 54.696 56.048 -0.093 0.000 1.120 86 H CB -1.428 28.322 29.762 -0.020 0.000 2.131 86 H HN 0.721 nan 8.280 nan 0.000 0.549 87 Y N 0.099 120.403 120.300 0.006 0.000 2.326 87 Y HA 0.723 5.272 4.550 -0.001 0.000 0.333 87 Y C 0.378 176.295 175.900 0.027 0.000 1.240 87 Y CA -0.925 57.200 58.100 0.042 0.000 1.365 87 Y CB 0.539 39.003 38.460 0.007 0.000 1.289 87 Y HN 0.376 nan 8.280 nan 0.000 0.548 88 A N 3.337 126.242 122.820 0.142 0.000 2.378 88 A HA 0.808 5.128 4.320 -0.001 0.000 0.293 88 A C -0.959 176.675 177.584 0.083 0.000 1.250 88 A CA -1.035 51.028 52.037 0.043 0.000 0.915 88 A CB 0.551 19.581 19.000 0.051 0.000 1.402 88 A HN 0.832 nan 8.150 nan 0.000 0.502 89 L N 0.323 121.573 121.223 0.046 0.000 2.370 89 L HA 0.359 4.699 4.340 -0.001 0.000 0.266 89 L C -0.237 176.660 176.870 0.045 0.000 1.002 89 L CA -0.824 54.043 54.840 0.045 0.000 0.818 89 L CB 1.893 43.974 42.059 0.037 0.000 1.325 89 L HN 0.809 nan 8.230 nan 0.000 0.418 90 N N 2.661 121.361 118.700 0.001 0.000 2.411 90 N HA 0.027 4.767 4.740 -0.001 0.000 0.259 90 N C 0.620 176.114 175.510 -0.027 0.000 1.103 90 N CA 0.011 53.054 53.050 -0.011 0.000 0.954 90 N CB 1.353 39.816 38.487 -0.039 0.000 1.085 90 N HN 0.650 nan 8.380 nan 0.000 0.485 91 K N 3.594 123.962 120.400 -0.052 0.000 2.113 91 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 91 K C 1.033 177.535 176.600 -0.163 0.000 1.047 91 K CA 1.280 57.458 56.287 -0.182 0.000 0.928 91 K CB 0.290 32.476 32.500 -0.523 0.000 0.716 91 K HN 0.512 nan 8.250 nan 0.000 0.446 92 K N -0.412 119.918 120.400 -0.117 0.000 1.995 92 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 92 K C 2.349 178.919 176.600 -0.051 0.000 1.041 92 K CA 1.912 58.150 56.287 -0.082 0.000 0.942 92 K CB -0.767 31.694 32.500 -0.065 0.000 0.731 92 K HN 0.375 nan 8.250 nan 0.000 0.439 93 T N -2.206 112.324 114.554 -0.041 0.000 2.985 93 T HA 0.050 4.399 4.350 -0.001 0.000 0.266 93 T C 1.515 176.203 174.700 -0.021 0.000 1.076 93 T CA 1.286 63.372 62.100 -0.024 0.000 1.135 93 T CB -0.158 68.696 68.868 -0.022 0.000 0.890 93 T HN 0.434 nan 8.240 nan 0.000 0.480 94 G N 1.320 110.101 108.800 -0.032 0.000 2.159 94 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.256 94 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.256 94 G C 0.042 174.936 174.900 -0.010 0.000 0.977 94 G CA 0.339 45.424 45.100 -0.024 0.000 0.652 94 G HN 0.700 nan 8.290 nan 0.000 0.531 95 K N 0.416 120.801 120.400 -0.025 0.000 2.127 95 K HA 0.488 4.808 4.320 -0.001 0.000 0.240 95 K C -2.449 174.104 176.600 -0.078 0.000 1.024 95 K CA -1.937 54.324 56.287 -0.044 0.000 0.918 95 K CB 0.657 33.125 32.500 -0.054 0.000 1.108 95 K HN -0.009 nan 8.250 nan 0.000 0.485 96 P HA 0.001 nan 4.420 nan 0.000 0.275 96 P C -1.206 175.801 177.300 -0.489 0.000 1.227 96 P CA 0.103 63.043 63.100 -0.268 0.000 0.781 96 P CB 0.492 31.886 31.700 -0.510 0.000 0.906 97 D N 2.239 122.467 120.400 -0.286 0.000 2.461 97 D HA 0.111 4.751 4.640 -0.001 0.000 0.240 97 D C 0.361 176.562 176.300 -0.165 0.000 1.094 97 D CA -0.512 53.347 54.000 -0.235 0.000 0.868 97 D CB 0.356 41.129 40.800 -0.047 0.000 1.062 97 D HN 0.239 nan 8.370 nan 0.000 0.530 98 Y N 1.455 121.802 120.300 0.079 0.000 2.425 98 Y HA -0.104 4.446 4.550 -0.000 0.000 0.285 98 Y C 0.971 176.947 175.900 0.126 0.000 1.170 98 Y CA 0.540 58.688 58.100 0.080 0.000 1.304 98 Y CB -0.070 38.404 38.460 0.024 0.000 0.972 98 Y HN 0.141 nan 8.280 nan 0.000 0.558 99 V N -0.090 119.948 119.914 0.207 0.000 2.447 99 V HA 0.229 4.348 4.120 -0.001 0.000 0.292 99 V C 0.136 176.321 176.094 0.151 0.000 1.021 99 V CA -1.107 61.308 62.300 0.192 0.000 0.850 99 V CB 1.548 33.447 31.823 0.126 0.000 1.005 99 V HN 0.039 nan 8.190 nan 0.000 0.426 100 T N 3.051 117.731 114.554 0.210 0.000 2.874 100 T HA 0.384 4.734 4.350 -0.001 0.000 0.281 100 T C -0.320 174.488 174.700 0.180 0.000 0.994 100 T CA -0.438 61.766 62.100 0.174 0.000 1.015 100 T CB 1.022 70.018 68.868 0.213 0.000 1.028 100 T HN 0.931 nan 8.240 nan 0.000 0.523 101 D N 1.230 121.729 120.400 0.165 0.000 2.440 101 D HA 0.349 4.989 4.640 -0.001 0.000 0.258 101 D C 1.100 177.586 176.300 0.310 0.000 1.092 101 D CA -0.647 53.495 54.000 0.236 0.000 1.016 101 D CB 0.708 41.572 40.800 0.105 0.000 1.141 101 D HN 0.397 nan 8.370 nan 0.000 0.552 102 S N -0.317 115.609 115.700 0.377 0.000 2.370 102 S HA -0.132 4.338 4.470 -0.001 0.000 0.226 102 S C 1.935 176.572 174.600 0.062 0.000 1.033 102 S CA 1.482 59.827 58.200 0.242 0.000 1.011 102 S CB -0.587 62.740 63.200 0.212 0.000 0.852 102 S HN 0.672 nan 8.310 nan 0.000 0.457 103 A N 1.768 124.599 122.820 0.019 0.000 1.865 103 A HA 0.008 4.328 4.320 -0.001 0.000 0.217 103 A C 2.396 179.884 177.584 -0.160 0.000 1.191 103 A CA 1.940 53.922 52.037 -0.091 0.000 0.623 103 A CB -1.321 17.627 19.000 -0.086 0.000 0.826 103 A HN 0.532 nan 8.150 nan 0.000 0.444 104 A N 0.313 123.062 122.820 -0.119 0.000 1.865 104 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 104 A C 2.542 180.031 177.584 -0.158 0.000 1.191 104 A CA 2.865 54.809 52.037 -0.155 0.000 0.623 104 A CB -1.253 17.694 19.000 -0.089 0.000 0.826 104 A HN 0.985 nan 8.150 nan 0.000 0.444 105 S N 0.629 116.289 115.700 -0.067 0.000 2.359 105 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 105 S C 2.159 176.591 174.600 -0.281 0.000 1.035 105 S CA 1.605 59.783 58.200 -0.036 0.000 1.018 105 S CB -1.040 62.239 63.200 0.130 0.000 0.876 105 S HN 1.070 nan 8.310 nan 0.000 0.448 106 A N 1.572 124.085 122.820 -0.513 0.000 1.986 106 A HA -0.103 4.217 4.320 -0.001 0.000 0.220 106 A C 2.382 179.303 177.584 -1.105 0.000 1.171 106 A CA 2.200 53.480 52.037 -1.261 0.000 0.640 106 A CB -1.569 17.015 19.000 -0.692 0.000 0.811 106 A HN 0.562 nan 8.150 nan 0.000 0.451 107 T N -0.275 113.921 114.554 -0.596 0.000 2.770 107 T HA 0.092 4.442 4.350 -0.001 0.000 0.263 107 T C 2.303 176.751 174.700 -0.420 0.000 1.039 107 T CA 1.418 63.242 62.100 -0.460 0.000 1.142 107 T CB -0.493 68.178 68.868 -0.328 0.000 0.868 107 T HN 0.631 nan 8.240 nan 0.000 0.435 108 A N 1.508 124.134 122.820 -0.323 0.000 1.915 108 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 108 A C 2.141 179.667 177.584 -0.097 0.000 1.198 108 A CA 2.448 54.361 52.037 -0.207 0.000 0.647 108 A CB -1.207 17.705 19.000 -0.147 0.000 0.825 108 A HN 0.877 nan 8.150 nan 0.000 0.456 109 W N 0.786 122.060 121.300 -0.043 0.000 2.523 109 W HA 0.064 4.724 4.660 -0.001 0.000 0.278 109 W C 1.963 178.566 176.519 0.140 0.000 1.236 109 W CA 1.397 58.780 57.345 0.063 0.000 1.306 109 W CB -0.945 28.578 29.460 0.105 0.000 1.101 109 W HN 0.354 nan 8.180 nan 0.000 0.577 110 S N -1.629 113.889 115.700 -0.303 0.000 2.501 110 S HA 0.061 4.530 4.470 -0.001 0.000 0.220 110 S C 1.515 176.105 174.600 -0.017 0.000 0.997 110 S CA 1.142 59.322 58.200 -0.034 0.000 0.919 110 S CB -0.335 62.706 63.200 -0.265 0.000 0.778 110 S HN 0.290 nan 8.310 nan 0.000 0.523 111 T N -0.549 113.759 114.554 -0.410 0.000 2.969 111 T HA 0.468 4.817 4.350 -0.001 0.000 0.258 111 T C 1.183 174.989 174.700 -1.489 0.000 0.962 111 T CA 0.785 62.401 62.100 -0.808 0.000 0.903 111 T CB -0.087 68.541 68.868 -0.400 0.000 1.177 111 T HN 0.834 nan 8.240 nan 0.000 0.511 112 G N 1.074 109.244 108.800 -1.050 0.000 2.176 112 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.253 112 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.253 112 G C 0.187 174.897 174.900 -0.317 0.000 0.979 112 G CA 0.361 45.035 45.100 -0.710 0.000 0.641 112 G HN 0.874 nan 8.290 nan 0.000 0.530 113 V N 0.558 120.233 119.914 -0.398 0.000 2.680 113 V HA 0.761 4.880 4.120 -0.001 0.000 0.309 113 V C 0.064 176.007 176.094 -0.251 0.000 1.052 113 V CA -1.233 60.878 62.300 -0.315 0.000 0.908 113 V CB 1.681 33.197 31.823 -0.511 0.000 1.001 113 V HN 0.164 nan 8.190 nan 0.000 0.431 114 K N 2.708 122.997 120.400 -0.185 0.000 2.219 114 K HA 0.506 4.826 4.320 -0.001 0.000 0.258 114 K C -0.049 176.464 176.600 -0.145 0.000 1.008 114 K CA 0.063 56.244 56.287 -0.176 0.000 0.928 114 K CB 1.398 33.807 32.500 -0.151 0.000 0.983 114 K HN 0.937 nan 8.250 nan 0.000 0.484 115 T N -0.240 114.232 114.554 -0.136 0.000 2.665 115 T HA 0.448 4.798 4.350 -0.001 0.000 0.303 115 T C -1.594 173.065 174.700 -0.068 0.000 1.334 115 T CA -0.751 61.278 62.100 -0.119 0.000 1.011 115 T CB 0.313 69.033 68.868 -0.247 0.000 1.573 115 T HN 0.405 nan 8.240 nan 0.000 0.492 116 Y N 0.971 121.233 120.300 -0.063 0.000 2.320 116 Y HA 0.679 5.229 4.550 -0.001 0.000 0.324 116 Y C 0.428 176.308 175.900 -0.033 0.000 1.190 116 Y CA -1.432 56.640 58.100 -0.047 0.000 1.215 116 Y CB 0.050 38.480 38.460 -0.049 0.000 1.221 116 Y HN 0.379 nan 8.280 nan 0.000 0.486 117 N N 1.814 120.565 118.700 0.085 0.000 2.294 117 N HA 0.212 4.951 4.740 -0.001 0.000 0.263 117 N C 1.102 176.628 175.510 0.026 0.000 1.281 117 N CA 1.616 54.683 53.050 0.029 0.000 0.846 117 N CB 0.723 39.247 38.487 0.061 0.000 1.061 117 N HN 1.140 nan 8.380 nan 0.000 0.478 118 G N 0.033 108.795 108.800 -0.062 0.000 2.259 118 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 118 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 118 G C 0.236 175.041 174.900 -0.158 0.000 1.001 118 G CA 0.122 45.198 45.100 -0.040 0.000 0.627 118 G HN 0.915 nan 8.290 nan 0.000 0.501 119 A N 0.386 122.923 122.820 -0.472 0.000 2.462 119 A HA 0.685 5.004 4.320 -0.001 0.000 0.243 119 A C 0.171 177.569 177.584 -0.311 0.000 1.076 119 A CA 0.453 52.153 52.037 -0.563 0.000 0.773 119 A CB 0.445 18.758 19.000 -1.145 0.000 1.010 119 A HN 0.985 nan 8.150 nan 0.000 0.493 120 L N 2.533 123.633 121.223 -0.205 0.000 2.401 120 L HA 0.494 4.834 4.340 -0.001 0.000 0.263 120 L C 0.963 177.739 176.870 -0.157 0.000 1.004 120 L CA 0.351 55.080 54.840 -0.185 0.000 0.881 120 L CB 1.173 43.140 42.059 -0.153 0.000 1.219 120 L HN 1.283 nan 8.230 nan 0.000 0.441 121 G N 2.785 111.488 108.800 -0.161 0.000 2.160 121 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.244 121 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.244 121 G C -0.251 174.754 174.900 0.174 0.000 1.022 121 G CA 0.298 45.375 45.100 -0.039 0.000 0.741 121 G HN 0.685 nan 8.290 nan 0.000 0.508 122 V N -2.819 117.129 119.914 0.056 0.000 3.007 122 V HA 0.887 5.007 4.120 -0.001 0.000 0.311 122 V C -0.020 176.127 176.094 0.087 0.000 1.120 122 V CA -0.523 61.846 62.300 0.115 0.000 0.980 122 V CB 2.192 34.067 31.823 0.086 0.000 1.033 122 V HN 0.407 nan 8.190 nan 0.000 0.429 123 D N 2.461 122.981 120.400 0.200 0.000 2.511 123 D HA 0.300 4.940 4.640 -0.001 0.000 0.276 123 D C 1.502 177.907 176.300 0.174 0.000 1.220 123 D CA -0.264 53.816 54.000 0.135 0.000 1.077 123 D CB 0.704 41.632 40.800 0.214 0.000 1.126 123 D HN 0.829 nan 8.370 nan 0.000 0.583 124 I N -2.760 117.865 120.570 0.091 0.000 2.567 124 I HA -0.183 3.987 4.170 -0.001 0.000 0.257 124 I C 0.886 176.938 176.117 -0.108 0.000 1.184 124 I CA 1.092 62.428 61.300 0.060 0.000 1.451 124 I CB -0.607 37.308 38.000 -0.141 0.000 1.089 124 I HN 0.222 nan 8.210 nan 0.000 0.441 125 H N 1.952 121.092 119.070 0.117 0.000 2.536 125 H HA 0.209 4.765 4.556 -0.001 0.000 0.276 125 H C 0.181 175.549 175.328 0.066 0.000 1.019 125 H CA 0.318 56.403 56.048 0.063 0.000 1.159 125 H CB -0.141 29.648 29.762 0.045 0.000 1.373 125 H HN 0.554 nan 8.280 nan 0.000 0.584 126 E N 0.043 120.357 120.200 0.189 0.000 3.170 126 E HA -0.186 4.164 4.350 -0.001 0.000 0.284 126 E C 0.411 177.063 176.600 0.086 0.000 0.967 126 E CA 0.391 56.882 56.400 0.152 0.000 0.919 126 E CB -0.497 29.273 29.700 0.116 0.000 1.469 126 E HN 0.245 nan 8.360 nan 0.000 0.444 127 K N 1.860 122.305 120.400 0.075 0.000 2.276 127 K HA 0.086 4.405 4.320 -0.001 0.000 0.283 127 K C -0.306 176.181 176.600 -0.189 0.000 1.044 127 K CA -0.234 56.012 56.287 -0.068 0.000 0.944 127 K CB 0.703 33.148 32.500 -0.092 0.000 1.012 127 K HN -0.075 nan 8.250 nan 0.000 0.472 128 D N 2.613 122.860 120.400 -0.255 0.000 2.372 128 D HA 0.134 4.774 4.640 -0.001 0.000 0.243 128 D C -0.171 175.830 176.300 -0.498 0.000 1.121 128 D CA 0.487 54.298 54.000 -0.314 0.000 0.898 128 D CB 0.483 41.015 40.800 -0.447 0.000 1.202 128 D HN 0.390 nan 8.370 nan 0.000 0.428 129 H N 1.021 120.024 119.070 -0.112 0.000 2.759 129 H HA 0.262 4.818 4.556 -0.001 0.000 0.354 129 H C -2.309 173.017 175.328 -0.004 0.000 1.074 129 H CA -1.510 54.490 56.048 -0.079 0.000 1.226 129 H CB 2.194 31.896 29.762 -0.100 0.000 1.648 129 H HN 0.153 nan 8.280 nan 0.000 0.529 130 P HA -0.040 nan 4.420 nan 0.000 0.266 130 P C 0.418 177.804 177.300 0.143 0.000 1.215 130 P CA -0.072 63.103 63.100 0.125 0.000 0.763 130 P CB 0.479 32.226 31.700 0.078 0.000 0.806 131 T N 0.613 115.260 114.554 0.156 0.000 2.813 131 T HA 0.070 4.420 4.350 -0.001 0.000 0.297 131 T C 1.325 176.100 174.700 0.125 0.000 1.036 131 T CA -0.581 61.573 62.100 0.090 0.000 1.044 131 T CB 0.401 69.267 68.868 -0.004 0.000 0.993 131 T HN 0.197 nan 8.240 nan 0.000 0.535 132 I N 1.309 121.963 120.570 0.139 0.000 2.361 132 I HA -0.033 4.137 4.170 -0.001 0.000 0.251 132 I C 2.023 177.929 176.117 -0.351 0.000 1.133 132 I CA 1.148 62.368 61.300 -0.133 0.000 1.413 132 I CB -0.588 37.223 38.000 -0.315 0.000 1.073 132 I HN 0.796 nan 8.210 nan 0.000 0.424 133 L N -0.050 121.025 121.223 -0.248 0.000 2.072 133 L HA -0.160 4.180 4.340 -0.001 0.000 0.205 133 L C 2.304 179.151 176.870 -0.038 0.000 1.079 133 L CA 1.459 56.211 54.840 -0.145 0.000 0.752 133 L CB -0.450 41.652 42.059 0.071 0.000 0.906 133 L HN 0.245 nan 8.230 nan 0.000 0.436 134 E N -0.371 119.829 120.200 -0.000 0.000 2.150 134 E HA -0.229 4.120 4.350 -0.001 0.000 0.193 134 E C 2.140 178.747 176.600 0.013 0.000 0.985 134 E CA 1.485 57.904 56.400 0.033 0.000 0.814 134 E CB -0.116 29.628 29.700 0.073 0.000 0.752 134 E HN 0.584 nan 8.360 nan 0.000 0.466 135 M N 0.274 119.865 119.600 -0.015 0.000 2.193 135 M HA -0.026 4.454 4.480 -0.001 0.000 0.265 135 M C 2.501 178.769 176.300 -0.054 0.000 1.071 135 M CA 1.062 56.344 55.300 -0.029 0.000 1.140 135 M CB -0.092 32.484 32.600 -0.041 0.000 1.369 135 M HN 0.121 nan 8.290 nan 0.000 0.423 136 A N 0.813 123.575 122.820 -0.096 0.000 1.865 136 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 136 A C 2.145 179.733 177.584 0.006 0.000 1.191 136 A CA 2.101 54.103 52.037 -0.059 0.000 0.623 136 A CB -0.711 18.252 19.000 -0.062 0.000 0.826 136 A HN 0.433 nan 8.150 nan 0.000 0.444 137 K N -0.422 119.991 120.400 0.022 0.000 2.063 137 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 137 K C 2.110 178.726 176.600 0.026 0.000 1.048 137 K CA 1.239 57.549 56.287 0.039 0.000 0.928 137 K CB -0.329 32.198 32.500 0.046 0.000 0.713 137 K HN 0.383 nan 8.250 nan 0.000 0.442 138 A N 0.789 123.619 122.820 0.016 0.000 1.972 138 A HA -0.067 4.253 4.320 -0.001 0.000 0.219 138 A C 2.079 179.670 177.584 0.011 0.000 1.169 138 A CA 1.732 53.778 52.037 0.014 0.000 0.635 138 A CB -0.545 18.462 19.000 0.012 0.000 0.810 138 A HN 0.439 nan 8.150 nan 0.000 0.446 139 A N -1.647 121.177 122.820 0.006 0.000 2.276 139 A HA 0.426 4.746 4.320 -0.001 0.000 0.212 139 A C 1.659 179.252 177.584 0.016 0.000 1.230 139 A CA 1.063 53.103 52.037 0.005 0.000 0.844 139 A CB -1.111 17.884 19.000 -0.008 0.000 0.860 139 A HN 1.879 nan 8.150 nan 0.000 0.486 140 G N -1.631 107.183 108.800 0.023 0.000 2.143 140 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.249 140 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.249 140 G C -0.051 174.878 174.900 0.048 0.000 0.981 140 G CA 0.415 45.534 45.100 0.032 0.000 0.665 140 G HN 0.367 nan 8.290 nan 0.000 0.528 141 L N 0.536 121.795 121.223 0.061 0.000 2.454 141 L HA 0.811 5.151 4.340 -0.001 0.000 0.256 141 L C 1.092 178.036 176.870 0.125 0.000 1.136 141 L CA 0.224 55.123 54.840 0.099 0.000 0.804 141 L CB 0.888 43.014 42.059 0.110 0.000 1.181 141 L HN 0.434 nan 8.230 nan 0.000 0.469 142 A N -0.156 122.770 122.820 0.177 0.000 2.322 142 A HA 0.690 5.009 4.320 -0.001 0.000 0.269 142 A C -0.216 177.496 177.584 0.213 0.000 1.094 142 A CA -0.100 52.031 52.037 0.156 0.000 0.807 142 A CB 0.218 19.298 19.000 0.133 0.000 1.047 142 A HN 0.731 nan 8.150 nan 0.000 0.487 143 T N -1.187 113.461 114.554 0.157 0.000 2.893 143 T HA 0.739 5.088 4.350 -0.001 0.000 0.293 143 T C -0.272 174.500 174.700 0.120 0.000 1.027 143 T CA -0.049 62.180 62.100 0.215 0.000 0.988 143 T CB 1.774 70.769 68.868 0.212 0.000 1.043 143 T HN 1.501 nan 8.240 nan 0.000 0.461 144 G N 1.101 109.966 108.800 0.109 0.000 2.638 144 G HA2 0.569 4.528 3.960 -0.001 0.000 0.302 144 G HA3 0.569 4.528 3.960 -0.001 0.000 0.302 144 G C -1.620 173.298 174.900 0.031 0.000 1.365 144 G CA -0.794 44.315 45.100 0.014 0.000 0.987 144 G HN 0.754 nan 8.290 nan 0.000 0.495 145 N N 1.150 119.871 118.700 0.035 0.000 2.540 145 N HA 0.516 5.256 4.740 -0.001 0.000 0.275 145 N C -1.064 174.461 175.510 0.026 0.000 1.053 145 N CA -0.249 52.830 53.050 0.049 0.000 0.876 145 N CB 1.950 40.485 38.487 0.080 0.000 1.284 145 N HN 0.271 nan 8.380 nan 0.000 0.518 146 V N 1.206 121.124 119.914 0.007 0.000 2.715 146 V HA 0.838 4.958 4.120 -0.001 0.000 0.310 146 V C -0.043 176.058 176.094 0.011 0.000 1.054 146 V CA -0.654 61.651 62.300 0.009 0.000 0.928 146 V CB 1.677 33.486 31.823 -0.023 0.000 1.007 146 V HN 0.694 nan 8.190 nan 0.000 0.437 147 S N 1.065 116.779 115.700 0.023 0.000 2.578 147 S HA 0.394 4.864 4.470 -0.001 0.000 0.272 147 S C 0.258 174.872 174.600 0.023 0.000 1.145 147 S CA 0.223 58.433 58.200 0.016 0.000 0.835 147 S CB 1.996 65.212 63.200 0.026 0.000 1.104 147 S HN 1.071 nan 8.310 nan 0.000 0.458 148 T N 0.310 114.867 114.554 0.003 0.000 3.105 148 T HA 0.656 5.006 4.350 -0.001 0.000 0.253 148 T C 0.737 175.450 174.700 0.022 0.000 1.047 148 T CA 0.406 62.508 62.100 0.003 0.000 0.944 148 T CB 0.121 68.969 68.868 -0.033 0.000 1.016 148 T HN 0.902 nan 8.240 nan 0.000 0.544 149 A N 1.456 124.294 122.820 0.030 0.000 2.806 149 A HA 0.682 5.001 4.320 -0.001 0.000 0.254 149 A C -0.322 177.292 177.584 0.051 0.000 1.437 149 A CA -0.991 51.070 52.037 0.041 0.000 0.903 149 A CB 0.611 19.634 19.000 0.039 0.000 1.609 149 A HN 0.489 nan 8.150 nan 0.000 0.505 150 E N 0.274 120.509 120.200 0.058 0.000 2.289 150 E HA 0.223 4.573 4.350 -0.001 0.000 0.278 150 E C -0.035 176.569 176.600 0.006 0.000 1.032 150 E CA -0.750 55.687 56.400 0.062 0.000 0.854 150 E CB 0.678 30.447 29.700 0.116 0.000 1.046 150 E HN 0.367 nan 8.360 nan 0.000 0.409 151 L N 2.609 123.845 121.223 0.023 0.000 2.556 151 L HA -0.196 4.144 4.340 -0.001 0.000 0.230 151 L C 1.450 178.254 176.870 -0.110 0.000 1.163 151 L CA 1.626 56.464 54.840 -0.004 0.000 0.819 151 L CB -1.124 40.974 42.059 0.065 0.000 0.939 151 L HN 0.584 nan 8.230 nan 0.000 0.452 152 Q N -1.138 118.520 119.800 -0.237 0.000 2.319 152 Q HA 0.218 4.557 4.340 -0.001 0.000 0.202 152 Q C 1.291 176.940 176.000 -0.584 0.000 0.896 152 Q CA 0.199 55.667 55.803 -0.558 0.000 0.942 152 Q CB 0.109 28.201 28.738 -1.075 0.000 1.083 152 Q HN 0.405 nan 8.270 nan 0.000 0.510 153 G N -0.007 108.629 108.800 -0.274 0.000 2.614 153 G HA2 0.233 4.192 3.960 -0.001 0.000 0.239 153 G HA3 0.233 4.192 3.960 -0.001 0.000 0.239 153 G C 0.862 175.700 174.900 -0.104 0.000 1.240 153 G CA 0.090 45.120 45.100 -0.116 0.000 0.842 153 G HN 0.269 nan 8.290 nan 0.000 0.584 154 A N 0.876 123.671 122.820 -0.041 0.000 1.892 154 A HA -0.118 4.202 4.320 -0.001 0.000 0.218 154 A C 2.525 180.069 177.584 -0.067 0.000 1.188 154 A CA 2.652 54.657 52.037 -0.053 0.000 0.631 154 A CB -1.006 17.989 19.000 -0.007 0.000 0.822 154 A HN 0.629 nan 8.150 nan 0.000 0.447 155 T N 0.086 114.638 114.554 -0.002 0.000 2.701 155 T HA -0.065 4.285 4.350 -0.001 0.000 0.263 155 T C -0.105 174.627 174.700 0.053 0.000 1.040 155 T CA 1.657 63.792 62.100 0.058 0.000 1.147 155 T CB -0.947 68.023 68.868 0.170 0.000 0.865 155 T HN 0.544 nan 8.240 nan 0.000 0.426 156 P HA 0.141 nan 4.420 nan 0.000 0.219 156 P C 1.421 178.708 177.300 -0.023 0.000 1.154 156 P CA 1.033 64.151 63.100 0.030 0.000 0.826 156 P CB -0.137 31.575 31.700 0.020 0.000 0.795 157 A N 0.822 123.592 122.820 -0.082 0.000 2.019 157 A HA -0.035 4.284 4.320 -0.001 0.000 0.219 157 A C 2.459 179.950 177.584 -0.155 0.000 1.164 157 A CA 1.831 53.790 52.037 -0.130 0.000 0.644 157 A CB -1.504 17.386 19.000 -0.184 0.000 0.805 157 A HN 0.227 nan 8.150 nan 0.000 0.449 158 A N -0.258 122.466 122.820 -0.161 0.000 2.024 158 A HA -0.025 4.294 4.320 -0.001 0.000 0.220 158 A C 1.943 179.399 177.584 -0.213 0.000 1.164 158 A CA 1.418 53.319 52.037 -0.228 0.000 0.643 158 A CB -0.487 18.332 19.000 -0.302 0.000 0.806 158 A HN 0.506 nan 8.150 nan 0.000 0.451 159 L N -0.659 120.499 121.223 -0.107 0.000 2.558 159 L HA 0.020 4.360 4.340 -0.001 0.000 0.225 159 L C 1.447 178.276 176.870 -0.068 0.000 1.128 159 L CA 0.715 55.530 54.840 -0.043 0.000 0.868 159 L CB 0.224 42.343 42.059 0.101 0.000 1.006 159 L HN 0.417 nan 8.230 nan 0.000 0.454 160 V N -5.321 114.519 119.914 -0.123 0.000 3.392 160 V HA 0.598 4.718 4.120 -0.001 0.000 0.294 160 V C 0.306 176.289 176.094 -0.185 0.000 1.561 160 V CA -0.088 62.150 62.300 -0.104 0.000 1.056 160 V CB 0.141 31.945 31.823 -0.032 0.000 0.882 160 V HN 0.068 nan 8.190 nan 0.000 0.440 161 A N 0.116 122.737 122.820 -0.331 0.000 2.454 161 A HA 0.896 5.215 4.320 -0.001 0.000 0.302 161 A C -1.049 176.199 177.584 -0.560 0.000 1.079 161 A CA -0.489 51.356 52.037 -0.320 0.000 0.731 161 A CB 1.256 20.144 19.000 -0.187 0.000 1.299 161 A HN 0.516 nan 8.150 nan 0.000 0.413 162 H N 1.266 120.307 119.070 -0.049 0.000 3.036 162 H HA 0.480 5.036 4.556 -0.001 0.000 0.295 162 H C -0.961 174.346 175.328 -0.035 0.000 1.124 162 H CA -0.268 55.752 56.048 -0.047 0.000 1.507 162 H CB 1.014 30.753 29.762 -0.039 0.000 1.591 162 H HN 0.702 nan 8.280 nan 0.000 0.510 163 V N -0.256 119.678 119.914 0.034 0.000 3.040 163 V HA 0.399 4.519 4.120 -0.001 0.000 0.312 163 V C 1.232 177.345 176.094 0.032 0.000 1.115 163 V CA -0.782 61.537 62.300 0.031 0.000 0.998 163 V CB 1.866 33.692 31.823 0.006 0.000 1.042 163 V HN 0.623 nan 8.190 nan 0.000 0.433 164 T N -1.804 112.790 114.554 0.066 0.000 3.085 164 T HA 0.154 4.503 4.350 -0.001 0.000 0.263 164 T C 0.759 175.532 174.700 0.123 0.000 1.127 164 T CA 0.944 63.120 62.100 0.125 0.000 1.103 164 T CB -0.107 68.846 68.868 0.143 0.000 0.921 164 T HN 1.244 nan 8.240 nan 0.000 0.510 165 S N 0.677 116.417 115.700 0.065 0.000 2.614 165 S HA 0.368 4.837 4.470 -0.001 0.000 0.275 165 S C 1.011 175.635 174.600 0.040 0.000 1.161 165 S CA -0.994 57.242 58.200 0.062 0.000 0.969 165 S CB 1.497 64.742 63.200 0.075 0.000 1.059 165 S HN 0.461 nan 8.310 nan 0.000 0.482 166 R N 3.746 124.263 120.500 0.029 0.000 2.139 166 R HA -0.093 4.247 4.340 -0.001 0.000 0.243 166 R C 0.951 177.337 176.300 0.144 0.000 1.145 166 R CA 1.599 57.723 56.100 0.041 0.000 0.976 166 R CB -0.569 29.754 30.300 0.038 0.000 0.866 166 R HN 0.571 nan 8.270 nan 0.000 0.449 167 K N 0.403 120.887 120.400 0.140 0.000 2.574 167 K HA 0.002 4.322 4.320 -0.001 0.000 0.193 167 K C 0.281 176.998 176.600 0.195 0.000 1.035 167 K CA 0.574 56.958 56.287 0.162 0.000 0.982 167 K CB 0.017 32.547 32.500 0.051 0.000 0.795 167 K HN 0.212 nan 8.250 nan 0.000 0.491 168 c N 2.081 120.779 118.600 0.164 0.000 3.089 168 c HA 0.151 4.721 4.570 -0.001 0.000 0.548 168 c C 1.253 175.434 174.090 0.151 0.000 1.205 168 c CA -0.944 55.457 56.329 0.120 0.000 1.398 168 c CB -2.231 40.312 42.510 0.055 0.000 1.764 168 c HN 0.379 nan 8.230 nan 0.000 0.638 169 Y N 1.790 122.060 120.300 -0.049 0.000 2.097 169 Y HA 0.049 4.599 4.550 -0.001 0.000 0.282 169 Y C 1.894 177.734 175.900 -0.100 0.000 1.152 169 Y CA 1.945 60.003 58.100 -0.069 0.000 1.136 169 Y CB -0.554 37.873 38.460 -0.055 0.000 0.975 169 Y HN 0.529 nan 8.280 nan 0.000 0.498 170 G N -3.333 105.525 108.800 0.096 0.000 2.949 170 G HA2 0.379 4.338 3.960 -0.001 0.000 0.285 170 G HA3 0.379 4.338 3.960 -0.001 0.000 0.285 170 G C -2.213 172.684 174.900 -0.004 0.000 1.395 170 G CA -1.132 43.965 45.100 -0.006 0.000 0.901 170 G HN -0.240 nan 8.290 nan 0.000 0.519 171 P HA -0.190 nan 4.420 nan 0.000 0.218 171 P C 2.209 179.508 177.300 -0.002 0.000 1.154 171 P CA 2.168 65.264 63.100 -0.008 0.000 0.872 171 P CB 0.280 31.975 31.700 -0.009 0.000 0.790 172 S N -1.364 114.334 115.700 -0.004 0.000 2.351 172 S HA -0.219 4.251 4.470 -0.001 0.000 0.220 172 S C 1.969 176.566 174.600 -0.005 0.000 1.035 172 S CA 1.688 59.884 58.200 -0.006 0.000 1.031 172 S CB -1.056 62.137 63.200 -0.011 0.000 0.928 172 S HN 0.099 nan 8.310 nan 0.000 0.433 173 A N 0.277 123.096 122.820 -0.002 0.000 1.930 173 A HA -0.039 4.281 4.320 -0.001 0.000 0.217 173 A C 2.319 179.910 177.584 0.013 0.000 1.175 173 A CA 2.116 54.153 52.037 0.001 0.000 0.627 173 A CB -1.380 17.625 19.000 0.007 0.000 0.815 173 A HN 0.600 nan 8.150 nan 0.000 0.443 174 T N 0.196 114.760 114.554 0.018 0.000 2.746 174 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 174 T C 2.194 176.901 174.700 0.012 0.000 1.039 174 T CA 1.653 63.764 62.100 0.018 0.000 1.142 174 T CB -0.415 68.461 68.868 0.013 0.000 0.866 174 T HN 0.448 nan 8.240 nan 0.000 0.444 175 S N 1.015 116.719 115.700 0.007 0.000 2.387 175 S HA -0.185 4.285 4.470 -0.001 0.000 0.230 175 S C 2.121 176.724 174.600 0.005 0.000 1.035 175 S CA 1.627 59.830 58.200 0.006 0.000 1.014 175 S CB -0.260 62.942 63.200 0.003 0.000 0.836 175 S HN 0.740 nan 8.310 nan 0.000 0.466 176 E N 0.477 120.679 120.200 0.003 0.000 2.140 176 E HA 0.022 4.372 4.350 -0.001 0.000 0.191 176 E C 1.609 178.212 176.600 0.005 0.000 0.973 176 E CA 0.617 57.018 56.400 0.002 0.000 0.829 176 E CB 0.114 29.812 29.700 -0.003 0.000 0.781 176 E HN 0.341 nan 8.360 nan 0.000 0.466 177 K N -0.930 119.476 120.400 0.010 0.000 2.370 177 K HA 0.210 4.529 4.320 -0.001 0.000 0.194 177 K C 0.093 176.707 176.600 0.024 0.000 1.070 177 K CA 0.159 56.456 56.287 0.016 0.000 0.998 177 K CB 1.057 33.568 32.500 0.019 0.000 0.911 177 K HN 0.043 nan 8.250 nan 0.000 0.533 178 c N 2.499 121.113 118.600 0.024 0.000 3.290 178 c HA 0.222 4.792 4.570 -0.001 0.000 0.206 178 c C -1.571 172.531 174.090 0.020 0.000 1.639 178 c CA -1.268 55.077 56.329 0.028 0.000 1.408 178 c CB 0.382 42.911 42.510 0.032 0.000 2.197 178 c HN 0.258 nan 8.230 nan 0.000 0.508 179 P HA -0.140 nan 4.420 nan 0.000 0.217 179 P C 1.557 178.864 177.300 0.012 0.000 1.148 179 P CA 1.931 65.038 63.100 0.011 0.000 0.828 179 P CB 0.200 31.905 31.700 0.008 0.000 0.783 180 G N -0.557 108.251 108.800 0.015 0.000 2.534 180 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.217 180 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.217 180 G C 1.287 176.196 174.900 0.016 0.000 1.128 180 G CA 0.451 45.559 45.100 0.014 0.000 0.784 180 G HN 0.350 nan 8.290 nan 0.000 0.542 181 N N 0.179 118.891 118.700 0.020 0.000 2.388 181 N HA 0.294 5.034 4.740 -0.001 0.000 0.176 181 N C 1.098 176.618 175.510 0.017 0.000 1.062 181 N CA 0.190 53.252 53.050 0.021 0.000 0.895 181 N CB 0.295 38.797 38.487 0.026 0.000 1.018 181 N HN 0.251 nan 8.380 nan 0.000 0.456 182 A N 0.970 123.799 122.820 0.014 0.000 2.580 182 A HA -0.074 4.246 4.320 -0.001 0.000 0.244 182 A C 1.300 178.892 177.584 0.013 0.000 1.045 182 A CA -0.014 52.030 52.037 0.012 0.000 0.761 182 A CB -0.070 18.936 19.000 0.010 0.000 0.962 182 A HN 0.338 nan 8.150 nan 0.000 0.512 183 L N 2.137 123.369 121.223 0.016 0.000 2.079 183 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 183 L C 2.565 179.445 176.870 0.016 0.000 1.081 183 L CA 2.575 57.428 54.840 0.021 0.000 0.752 183 L CB -0.365 41.712 42.059 0.029 0.000 0.896 183 L HN 0.891 nan 8.230 nan 0.000 0.433 184 E N -0.776 119.431 120.200 0.012 0.000 2.511 184 E HA -0.197 4.152 4.350 -0.001 0.000 0.196 184 E C 0.993 177.596 176.600 0.005 0.000 1.066 184 E CA 0.642 57.047 56.400 0.008 0.000 0.871 184 E CB -0.012 29.692 29.700 0.007 0.000 0.863 184 E HN 0.358 nan 8.360 nan 0.000 0.520 185 K N -0.369 120.034 120.400 0.006 0.000 2.478 185 K HA 0.270 4.589 4.320 -0.001 0.000 0.205 185 K C 0.601 177.203 176.600 0.004 0.000 1.033 185 K CA 0.482 56.771 56.287 0.004 0.000 1.091 185 K CB 0.924 33.427 32.500 0.005 0.000 0.844 185 K HN 0.225 nan 8.250 nan 0.000 0.507 186 G N -0.193 108.610 108.800 0.005 0.000 2.159 186 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.256 186 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.256 186 G C 0.471 175.375 174.900 0.006 0.000 0.977 186 G CA -0.075 45.027 45.100 0.004 0.000 0.652 186 G HN 0.512 nan 8.290 nan 0.000 0.531 187 G N -0.903 107.903 108.800 0.010 0.000 2.557 187 G HA2 0.551 4.511 3.960 -0.001 0.000 0.292 187 G HA3 0.551 4.511 3.960 -0.001 0.000 0.292 187 G C 0.825 175.736 174.900 0.018 0.000 1.237 187 G CA 0.158 45.265 45.100 0.012 0.000 0.978 187 G HN 0.288 nan 8.290 nan 0.000 0.498 188 K N -0.581 119.832 120.400 0.022 0.000 2.288 188 K HA 0.299 4.618 4.320 -0.001 0.000 0.201 188 K C 1.203 177.823 176.600 0.032 0.000 1.048 188 K CA 0.925 57.231 56.287 0.031 0.000 0.956 188 K CB 0.002 32.527 32.500 0.042 0.000 0.746 188 K HN 0.962 nan 8.250 nan 0.000 0.461 189 G N 0.319 109.134 108.800 0.024 0.000 2.434 189 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.671 189 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.671 189 G C -0.455 174.445 174.900 -0.000 0.000 1.280 189 G CA -0.535 44.573 45.100 0.013 0.000 0.975 189 G HN 0.177 nan 8.290 nan 0.000 0.510 190 S N -0.926 114.764 115.700 -0.017 0.000 2.606 190 S HA 0.509 4.979 4.470 -0.001 0.000 0.257 190 S C 1.854 176.417 174.600 -0.062 0.000 1.327 190 S CA 0.116 58.297 58.200 -0.031 0.000 0.984 190 S CB 0.771 63.947 63.200 -0.039 0.000 0.941 190 S HN 0.856 nan 8.310 nan 0.000 0.576 191 I N 0.774 121.293 120.570 -0.083 0.000 2.179 191 I HA -0.195 3.975 4.170 -0.001 0.000 0.242 191 I C 2.652 178.667 176.117 -0.170 0.000 1.088 191 I CA 1.578 62.799 61.300 -0.131 0.000 1.357 191 I CB -1.066 36.821 38.000 -0.188 0.000 1.051 191 I HN 0.712 nan 8.210 nan 0.000 0.409 192 T N 0.117 114.537 114.554 -0.223 0.000 2.788 192 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 192 T C 1.727 176.251 174.700 -0.293 0.000 1.044 192 T CA 1.313 63.198 62.100 -0.359 0.000 1.139 192 T CB -0.245 68.294 68.868 -0.548 0.000 0.867 192 T HN 0.431 nan 8.240 nan 0.000 0.454 193 E N 1.051 121.138 120.200 -0.188 0.000 2.072 193 E HA -0.111 4.239 4.350 -0.001 0.000 0.191 193 E C 2.544 179.101 176.600 -0.072 0.000 0.985 193 E CA 0.808 57.136 56.400 -0.119 0.000 0.801 193 E CB -0.108 29.558 29.700 -0.056 0.000 0.750 193 E HN 0.550 nan 8.360 nan 0.000 0.452 194 Q N 0.633 120.398 119.800 -0.058 0.000 2.124 194 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 194 Q C 2.439 178.424 176.000 -0.025 0.000 0.977 194 Q CA 0.826 56.617 55.803 -0.020 0.000 0.850 194 Q CB -0.139 28.592 28.738 -0.012 0.000 0.901 194 Q HN 0.311 nan 8.270 nan 0.000 0.429 195 L N 0.402 121.586 121.223 -0.065 0.000 2.042 195 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 195 L C 2.039 178.908 176.870 -0.002 0.000 1.076 195 L CA 0.926 55.741 54.840 -0.041 0.000 0.749 195 L CB -0.141 41.872 42.059 -0.076 0.000 0.893 195 L HN 0.211 nan 8.230 nan 0.000 0.432 196 L N 0.394 121.583 121.223 -0.057 0.000 2.131 196 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 196 L C 2.257 179.175 176.870 0.082 0.000 1.092 196 L CA 1.524 56.339 54.840 -0.042 0.000 0.759 196 L CB -1.183 40.782 42.059 -0.156 0.000 0.903 196 L HN 0.398 nan 8.230 nan 0.000 0.435 197 N N -0.851 117.877 118.700 0.046 0.000 2.333 197 N HA 0.009 4.748 4.740 -0.001 0.000 0.178 197 N C 1.855 177.414 175.510 0.081 0.000 1.018 197 N CA 1.101 54.192 53.050 0.070 0.000 0.882 197 N CB -0.137 38.389 38.487 0.065 0.000 0.984 197 N HN 0.297 nan 8.380 nan 0.000 0.434 198 A N 1.054 123.919 122.820 0.075 0.000 1.940 198 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 198 A C 0.984 178.619 177.584 0.085 0.000 1.176 198 A CA 0.718 52.800 52.037 0.074 0.000 0.631 198 A CB -0.496 18.540 19.000 0.060 0.000 0.814 198 A HN 0.393 nan 8.150 nan 0.000 0.446 199 R N -1.579 118.998 120.500 0.129 0.000 2.992 199 R HA -0.158 4.182 4.340 -0.001 0.000 0.263 199 R C -0.046 176.299 176.300 0.075 0.000 0.902 199 R CA 0.134 56.306 56.100 0.121 0.000 0.667 199 R CB -1.735 28.576 30.300 0.019 0.000 1.504 199 R HN 0.846 nan 8.270 nan 0.000 0.489 200 A N 1.891 124.777 122.820 0.110 0.000 2.340 200 A HA 0.201 4.520 4.320 -0.001 0.000 0.268 200 A C 1.032 178.651 177.584 0.059 0.000 1.100 200 A CA -0.203 51.887 52.037 0.087 0.000 0.803 200 A CB 0.430 19.492 19.000 0.104 0.000 1.043 200 A HN 0.627 nan 8.150 nan 0.000 0.488 201 D N 0.006 120.425 120.400 0.031 0.000 2.178 201 D HA -0.056 4.584 4.640 -0.001 0.000 0.201 201 D C 0.055 176.354 176.300 -0.002 0.000 0.980 201 D CA 1.581 55.578 54.000 -0.005 0.000 0.842 201 D CB 0.015 40.806 40.800 -0.016 0.000 0.948 201 D HN 0.219 nan 8.370 nan 0.000 0.472 202 V N 0.307 120.226 119.914 0.009 0.000 2.686 202 V HA 0.314 4.434 4.120 -0.001 0.000 0.306 202 V C -0.446 175.663 176.094 0.026 0.000 1.065 202 V CA -0.562 61.739 62.300 0.002 0.000 0.894 202 V CB 2.420 34.214 31.823 -0.050 0.000 1.004 202 V HN -0.153 nan 8.190 nan 0.000 0.424 203 T N 6.156 120.728 114.554 0.031 0.000 3.050 203 T HA 0.618 4.968 4.350 -0.001 0.000 0.310 203 T C -0.871 173.831 174.700 0.002 0.000 0.978 203 T CA -0.300 61.817 62.100 0.029 0.000 1.013 203 T CB 0.764 69.659 68.868 0.045 0.000 1.000 203 T HN 0.393 nan 8.240 nan 0.000 0.447 204 L N 2.713 123.960 121.223 0.039 0.000 2.385 204 L HA 0.937 5.277 4.340 -0.001 0.000 0.273 204 L C 0.560 177.515 176.870 0.141 0.000 0.990 204 L CA -0.589 54.323 54.840 0.120 0.000 0.821 204 L CB 1.998 44.202 42.059 0.242 0.000 1.279 204 L HN 0.877 nan 8.230 nan 0.000 0.412 205 G N 1.202 110.092 108.800 0.151 0.000 2.321 205 G HA2 0.491 4.450 3.960 -0.001 0.000 0.296 205 G HA3 0.491 4.450 3.960 -0.001 0.000 0.296 205 G C -1.112 173.850 174.900 0.103 0.000 1.287 205 G CA -0.005 45.184 45.100 0.148 0.000 0.846 205 G HN 0.784 nan 8.290 nan 0.000 0.508 206 G N -2.270 106.582 108.800 0.086 0.000 2.828 206 G HA2 0.664 4.624 3.960 -0.001 0.000 0.244 206 G HA3 0.664 4.624 3.960 -0.001 0.000 0.244 206 G C 0.969 175.901 174.900 0.053 0.000 1.365 206 G CA 0.386 45.523 45.100 0.061 0.000 1.041 206 G HN 2.366 nan 8.290 nan 0.000 0.560 207 G N -2.025 106.821 108.800 0.076 0.000 2.165 207 G HA2 0.166 4.125 3.960 -0.001 0.000 0.226 207 G HA3 0.166 4.125 3.960 -0.001 0.000 0.226 207 G C 0.996 176.006 174.900 0.183 0.000 1.035 207 G CA 0.896 46.075 45.100 0.131 0.000 0.744 207 G HN 1.602 nan 8.290 nan 0.000 0.501 208 A N -0.361 122.515 122.820 0.093 0.000 2.119 208 A HA 0.198 4.518 4.320 -0.001 0.000 0.217 208 A C 2.120 179.798 177.584 0.157 0.000 1.153 208 A CA 2.138 54.221 52.037 0.076 0.000 0.692 208 A CB -0.245 18.715 19.000 -0.067 0.000 0.799 208 A HN 0.581 nan 8.150 nan 0.000 0.458 209 K N -0.312 120.163 120.400 0.126 0.000 2.020 209 K HA -0.186 4.134 4.320 -0.001 0.000 0.212 209 K C 1.894 178.563 176.600 0.116 0.000 1.050 209 K CA 2.111 58.457 56.287 0.099 0.000 0.929 209 K CB -0.396 32.149 32.500 0.076 0.000 0.714 209 K HN 0.455 nan 8.250 nan 0.000 0.443 210 T N 0.603 115.242 114.554 0.142 0.000 2.803 210 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 210 T C 1.334 176.046 174.700 0.020 0.000 1.052 210 T CA 1.173 63.316 62.100 0.071 0.000 1.136 210 T CB -0.295 68.611 68.868 0.063 0.000 0.864 210 T HN 0.169 nan 8.240 nan 0.000 0.467 211 F N 1.298 121.230 119.950 -0.030 0.000 2.722 211 F HA 0.174 4.701 4.527 -0.001 0.000 0.298 211 F C 2.164 177.935 175.800 -0.048 0.000 1.175 211 F CA 0.066 58.029 58.000 -0.061 0.000 1.462 211 F CB -0.344 38.598 39.000 -0.097 0.000 1.111 211 F HN 0.157 nan 8.300 nan 0.000 0.592 212 A N -1.052 121.839 122.820 0.119 0.000 2.238 212 A HA 0.081 4.401 4.320 -0.001 0.000 0.210 212 A C 0.946 178.551 177.584 0.035 0.000 1.179 212 A CA -0.101 51.976 52.037 0.067 0.000 0.827 212 A CB -0.292 18.739 19.000 0.051 0.000 0.856 212 A HN 0.234 nan 8.150 nan 0.000 0.488 213 E N 0.887 121.097 120.200 0.016 0.000 2.374 213 E HA 0.338 4.687 4.350 -0.001 0.000 0.260 213 E C -0.148 176.453 176.600 0.002 0.000 1.101 213 E CA 0.104 56.505 56.400 0.001 0.000 0.907 213 E CB 0.724 30.413 29.700 -0.018 0.000 1.014 213 E HN 0.395 nan 8.360 nan 0.000 0.427 214 T N -1.786 112.774 114.554 0.010 0.000 2.859 214 T HA 0.588 4.938 4.350 -0.001 0.000 0.281 214 T C -0.058 174.657 174.700 0.024 0.000 1.005 214 T CA -1.089 61.025 62.100 0.024 0.000 1.025 214 T CB 1.574 70.461 68.868 0.031 0.000 0.977 214 T HN 0.475 nan 8.240 nan 0.000 0.458 215 A N 2.454 125.301 122.820 0.045 0.000 2.477 215 A HA 0.451 4.770 4.320 -0.001 0.000 0.246 215 A C 1.560 179.171 177.584 0.045 0.000 1.078 215 A CA -0.067 52.002 52.037 0.052 0.000 0.770 215 A CB -0.194 18.868 19.000 0.103 0.000 1.011 215 A HN 1.151 nan 8.150 nan 0.000 0.494 216 T N -0.690 113.883 114.554 0.031 0.000 3.113 216 T HA 0.487 4.837 4.350 -0.001 0.000 0.256 216 T C 0.604 175.317 174.700 0.021 0.000 1.131 216 T CA 0.856 62.970 62.100 0.022 0.000 1.074 216 T CB -0.330 68.546 68.868 0.014 0.000 0.944 216 T HN 1.689 nan 8.240 nan 0.000 0.516 217 A N -0.554 122.284 122.820 0.030 0.000 2.588 217 A HA 0.811 5.130 4.320 -0.001 0.000 0.309 217 A C 0.428 178.029 177.584 0.029 0.000 1.173 217 A CA -0.221 51.827 52.037 0.019 0.000 0.631 217 A CB 0.407 19.416 19.000 0.014 0.000 1.364 217 A HN 1.478 nan 8.150 nan 0.000 0.526 218 G N -0.772 108.030 108.800 0.005 0.000 2.741 218 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.222 218 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.222 218 G C 0.543 175.382 174.900 -0.101 0.000 1.364 218 G CA 0.854 45.947 45.100 -0.012 0.000 0.866 218 G HN 1.360 nan 8.290 nan 0.000 0.555 219 E N -0.950 119.097 120.200 -0.256 0.000 2.204 219 E HA -0.049 4.300 4.350 -0.001 0.000 0.194 219 E C 0.879 177.081 176.600 -0.662 0.000 0.989 219 E CA 1.230 57.269 56.400 -0.601 0.000 0.824 219 E CB -0.044 28.972 29.700 -1.140 0.000 0.756 219 E HN 0.527 nan 8.360 nan 0.000 0.477 220 W N 2.084 123.389 121.300 0.009 0.000 2.764 220 W HA 0.221 4.880 4.660 -0.001 0.000 0.427 220 W C 0.173 176.695 176.519 0.005 0.000 0.896 220 W CA -0.692 56.659 57.345 0.010 0.000 2.307 220 W CB -0.393 29.076 29.460 0.015 0.000 1.192 220 W HN 0.133 nan 8.180 nan 0.000 0.731 221 Q N 0.030 119.886 119.800 0.093 0.000 2.386 221 Q HA 0.273 4.613 4.340 -0.001 0.000 0.282 221 Q C 1.536 177.577 176.000 0.068 0.000 1.050 221 Q CA 2.021 57.864 55.803 0.067 0.000 0.918 221 Q CB 0.680 29.429 28.738 0.019 0.000 1.266 221 Q HN 0.472 nan 8.270 nan 0.000 0.423 222 G N 2.551 111.387 108.800 0.059 0.000 2.257 222 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.267 222 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.267 222 G C -0.338 174.602 174.900 0.066 0.000 0.984 222 G CA 0.507 45.638 45.100 0.051 0.000 0.626 222 G HN 0.523 nan 8.290 nan 0.000 0.540 223 K N 1.828 122.289 120.400 0.102 0.000 2.130 223 K HA 0.533 4.852 4.320 -0.001 0.000 0.268 223 K C 0.910 177.559 176.600 0.082 0.000 0.983 223 K CA 0.198 56.550 56.287 0.109 0.000 0.893 223 K CB 1.136 33.747 32.500 0.184 0.000 1.066 223 K HN 0.486 nan 8.250 nan 0.000 0.450 224 T N -1.086 113.502 114.554 0.057 0.000 2.856 224 T HA 0.150 4.500 4.350 -0.001 0.000 0.306 224 T C 1.731 176.449 174.700 0.030 0.000 1.062 224 T CA -0.506 61.617 62.100 0.040 0.000 1.083 224 T CB 0.380 69.271 68.868 0.039 0.000 0.984 224 T HN 0.455 nan 8.240 nan 0.000 0.542 225 L N 0.191 121.419 121.223 0.009 0.000 2.191 225 L HA -0.031 4.309 4.340 -0.001 0.000 0.212 225 L C 3.120 180.026 176.870 0.061 0.000 1.103 225 L CA 1.187 56.008 54.840 -0.031 0.000 0.769 225 L CB -0.588 41.373 42.059 -0.164 0.000 0.908 225 L HN 0.761 nan 8.230 nan 0.000 0.438 226 R N 0.599 121.170 120.500 0.120 0.000 2.075 226 R HA -0.154 4.186 4.340 -0.001 0.000 0.232 226 R C 2.096 178.395 176.300 -0.003 0.000 1.126 226 R CA 1.358 57.506 56.100 0.080 0.000 0.963 226 R CB 0.025 30.348 30.300 0.039 0.000 0.858 226 R HN 0.408 nan 8.270 nan 0.000 0.435 227 E N 0.012 120.216 120.200 0.006 0.000 2.106 227 E HA -0.250 4.100 4.350 -0.001 0.000 0.192 227 E C 1.985 178.560 176.600 -0.040 0.000 0.984 227 E CA 1.048 57.451 56.400 0.005 0.000 0.806 227 E CB -0.014 29.711 29.700 0.041 0.000 0.750 227 E HN 0.429 nan 8.360 nan 0.000 0.458 228 Q N 1.002 120.739 119.800 -0.105 0.000 2.002 228 Q HA -0.238 4.102 4.340 -0.001 0.000 0.204 228 Q C 2.251 178.049 176.000 -0.336 0.000 0.988 228 Q CA 1.795 57.381 55.803 -0.362 0.000 0.843 228 Q CB -0.240 28.266 28.738 -0.387 0.000 0.908 228 Q HN 0.234 nan 8.270 nan 0.000 0.420 229 A N 1.004 123.695 122.820 -0.216 0.000 1.896 229 A HA -0.336 3.984 4.320 -0.001 0.000 0.220 229 A C 1.844 179.459 177.584 0.053 0.000 1.206 229 A CA 2.234 54.172 52.037 -0.165 0.000 0.647 229 A CB -0.963 17.849 19.000 -0.315 0.000 0.828 229 A HN 0.671 nan 8.150 nan 0.000 0.455 230 E N -0.565 119.631 120.200 -0.006 0.000 2.077 230 E HA -0.115 4.235 4.350 -0.001 0.000 0.193 230 E C 2.323 178.944 176.600 0.035 0.000 0.989 230 E CA 0.984 57.401 56.400 0.028 0.000 0.800 230 E CB -0.337 29.367 29.700 0.008 0.000 0.746 230 E HN 0.655 nan 8.360 nan 0.000 0.452 231 A N 1.737 124.563 122.820 0.010 0.000 1.972 231 A HA -0.136 4.184 4.320 -0.001 0.000 0.219 231 A C 1.870 179.490 177.584 0.060 0.000 1.169 231 A CA 0.926 53.006 52.037 0.072 0.000 0.635 231 A CB -0.233 18.862 19.000 0.158 0.000 0.810 231 A HN 0.040 nan 8.150 nan 0.000 0.446 232 R N -0.645 119.832 120.500 -0.039 0.000 2.325 232 R HA 0.133 4.472 4.340 -0.001 0.000 0.214 232 R C 1.053 177.343 176.300 -0.016 0.000 0.961 232 R CA 0.653 56.739 56.100 -0.023 0.000 1.086 232 R CB -0.856 29.413 30.300 -0.052 0.000 1.037 232 R HN 0.811 nan 8.270 nan 0.000 0.493 233 G N 1.152 109.961 108.800 0.015 0.000 2.160 233 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.244 233 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.244 233 G C -0.336 174.522 174.900 -0.070 0.000 1.022 233 G CA -0.067 45.014 45.100 -0.031 0.000 0.741 233 G HN 0.349 nan 8.290 nan 0.000 0.508 234 Y N 0.196 120.458 120.300 -0.063 0.000 2.304 234 Y HA 0.446 4.996 4.550 -0.001 0.000 0.327 234 Y C 1.304 177.162 175.900 -0.070 0.000 1.209 234 Y CA -0.043 58.015 58.100 -0.069 0.000 1.299 234 Y CB 0.822 39.232 38.460 -0.085 0.000 1.249 234 Y HN 0.255 nan 8.280 nan 0.000 0.519 235 Q N 3.399 123.261 119.800 0.104 0.000 2.390 235 Q HA 0.319 4.659 4.340 -0.001 0.000 0.249 235 Q C -1.501 174.496 176.000 -0.003 0.000 0.996 235 Q CA -0.614 55.204 55.803 0.025 0.000 0.899 235 Q CB 0.825 29.563 28.738 -0.000 0.000 1.216 235 Q HN 0.399 nan 8.270 nan 0.000 0.465 236 L N 3.559 124.753 121.223 -0.047 0.000 2.272 236 L HA 0.375 4.715 4.340 -0.001 0.000 0.289 236 L C -0.308 176.481 176.870 -0.134 0.000 1.032 236 L CA -0.565 54.196 54.840 -0.131 0.000 0.810 236 L CB 1.454 43.416 42.059 -0.163 0.000 1.205 236 L HN 0.335 nan 8.230 nan 0.000 0.422 237 V N -0.111 119.692 119.914 -0.186 0.000 2.628 237 V HA 0.773 4.892 4.120 -0.001 0.000 0.306 237 V C 0.368 176.298 176.094 -0.274 0.000 1.045 237 V CA -0.229 61.983 62.300 -0.146 0.000 0.905 237 V CB 1.684 33.473 31.823 -0.057 0.000 0.997 237 V HN 0.734 nan 8.190 nan 0.000 0.436 238 S N 0.226 115.838 115.700 -0.147 0.000 2.701 238 S HA 0.424 4.894 4.470 -0.001 0.000 0.242 238 S C -0.159 174.513 174.600 0.121 0.000 1.025 238 S CA 0.163 58.273 58.200 -0.151 0.000 1.016 238 S CB -0.580 62.550 63.200 -0.118 0.000 0.977 238 S HN 1.148 nan 8.310 nan 0.000 0.546 239 D N -0.983 119.572 120.400 0.258 0.000 2.671 239 D HA 0.655 5.294 4.640 -0.001 0.000 0.273 239 D C 0.822 177.251 176.300 0.215 0.000 1.264 239 D CA -0.392 53.776 54.000 0.280 0.000 0.788 239 D CB 0.729 41.599 40.800 0.115 0.000 1.324 239 D HN -0.046 nan 8.370 nan 0.000 0.424 240 A N 0.546 123.394 122.820 0.047 0.000 1.917 240 A HA 0.031 4.350 4.320 -0.001 0.000 0.219 240 A C 2.171 179.760 177.584 0.008 0.000 1.182 240 A CA 2.953 54.969 52.037 -0.034 0.000 0.633 240 A CB -1.387 17.563 19.000 -0.084 0.000 0.819 240 A HN 0.823 nan 8.150 nan 0.000 0.448 241 A N 0.309 123.141 122.820 0.019 0.000 1.851 241 A HA -0.141 4.178 4.320 -0.001 0.000 0.216 241 A C 2.559 180.157 177.584 0.024 0.000 1.195 241 A CA 2.800 54.846 52.037 0.014 0.000 0.622 241 A CB -1.233 17.775 19.000 0.013 0.000 0.831 241 A HN 1.035 nan 8.150 nan 0.000 0.444 242 S N -0.075 115.649 115.700 0.040 0.000 2.382 242 S HA -0.169 4.301 4.470 -0.001 0.000 0.228 242 S C 1.842 176.471 174.600 0.048 0.000 1.027 242 S CA 1.435 59.656 58.200 0.035 0.000 0.991 242 S CB -0.799 62.417 63.200 0.028 0.000 0.823 242 S HN 0.558 nan 8.310 nan 0.000 0.469 243 L N 2.572 123.855 121.223 0.099 0.000 2.043 243 L HA -0.055 4.285 4.340 -0.001 0.000 0.212 243 L C 1.639 178.535 176.870 0.043 0.000 1.075 243 L CA 1.912 56.823 54.840 0.118 0.000 0.752 243 L CB -1.358 40.819 42.059 0.197 0.000 0.891 243 L HN 0.245 nan 8.230 nan 0.000 0.432 244 N N -1.490 117.222 118.700 0.020 0.000 2.494 244 N HA -0.054 4.686 4.740 -0.001 0.000 0.182 244 N C 1.469 176.977 175.510 -0.003 0.000 1.076 244 N CA 0.820 53.868 53.050 -0.003 0.000 0.908 244 N CB 0.113 38.592 38.487 -0.014 0.000 0.967 244 N HN 0.317 nan 8.380 nan 0.000 0.449 245 S N -0.361 115.340 115.700 0.003 0.000 2.496 245 S HA 0.073 4.542 4.470 -0.001 0.000 0.224 245 S C 0.531 175.128 174.600 -0.004 0.000 0.996 245 S CA -0.008 58.192 58.200 -0.001 0.000 0.927 245 S CB 0.328 63.529 63.200 0.001 0.000 0.774 245 S HN 0.007 nan 8.310 nan 0.000 0.524 246 V N 3.306 123.218 119.914 -0.004 0.000 2.458 246 V HA -0.001 4.119 4.120 -0.001 0.000 0.287 246 V C 1.296 177.381 176.094 -0.016 0.000 1.009 246 V CA 0.684 62.978 62.300 -0.010 0.000 1.091 246 V CB 0.594 32.411 31.823 -0.009 0.000 0.960 246 V HN 0.375 nan 8.190 nan 0.000 0.476 247 T N 3.323 117.867 114.554 -0.016 0.000 2.976 247 T HA 0.095 4.445 4.350 -0.001 0.000 0.257 247 T C 0.626 175.313 174.700 -0.022 0.000 1.051 247 T CA 0.697 62.787 62.100 -0.017 0.000 1.141 247 T CB 0.170 69.031 68.868 -0.012 0.000 0.881 247 T HN 0.639 nan 8.240 nan 0.000 0.461 248 E N -0.279 119.906 120.200 -0.024 0.000 2.390 248 E HA 0.678 5.027 4.350 -0.001 0.000 0.277 248 E C -1.794 174.785 176.600 -0.035 0.000 0.939 248 E CA -0.634 55.748 56.400 -0.029 0.000 0.769 248 E CB 2.566 32.253 29.700 -0.022 0.000 1.251 248 E HN 0.153 nan 8.360 nan 0.000 0.450 249 A N 2.598 125.392 122.820 -0.042 0.000 2.402 249 A HA 0.698 5.018 4.320 -0.001 0.000 0.291 249 A C -0.746 176.810 177.584 -0.047 0.000 1.051 249 A CA -0.641 51.368 52.037 -0.046 0.000 0.716 249 A CB 0.632 19.602 19.000 -0.049 0.000 1.223 249 A HN 0.685 nan 8.150 nan 0.000 0.425 250 N N 0.764 119.433 118.700 -0.052 0.000 3.522 250 N HA 0.261 5.000 4.740 -0.001 0.000 0.328 250 N C 0.226 175.694 175.510 -0.070 0.000 1.623 250 N CA -0.578 52.444 53.050 -0.046 0.000 0.812 250 N CB 0.297 38.765 38.487 -0.032 0.000 2.008 250 N HN 0.172 nan 8.380 nan 0.000 0.601 251 Q N -0.591 119.174 119.800 -0.059 0.000 2.311 251 Q HA 0.050 4.390 4.340 -0.001 0.000 0.203 251 Q C 1.119 177.057 176.000 -0.103 0.000 0.954 251 Q CA 1.395 57.151 55.803 -0.079 0.000 0.885 251 Q CB -0.194 28.518 28.738 -0.044 0.000 0.963 251 Q HN 0.635 nan 8.270 nan 0.000 0.471 252 Q N 0.433 120.186 119.800 -0.078 0.000 2.163 252 Q HA 0.012 4.352 4.340 -0.001 0.000 0.198 252 Q C 0.039 175.979 176.000 -0.101 0.000 0.954 252 Q CA 0.946 56.704 55.803 -0.074 0.000 0.851 252 Q CB 0.468 29.179 28.738 -0.044 0.000 0.928 252 Q HN 0.088 nan 8.270 nan 0.000 0.459 253 K N 1.020 121.358 120.400 -0.103 0.000 2.827 253 K HA 0.311 4.631 4.320 -0.001 0.000 0.186 253 K C -2.735 173.790 176.600 -0.125 0.000 1.093 253 K CA -1.506 54.716 56.287 -0.109 0.000 0.993 253 K CB 1.783 34.246 32.500 -0.062 0.000 1.199 253 K HN -0.005 nan 8.250 nan 0.000 0.598 254 P HA 0.110 nan 4.420 nan 0.000 0.277 254 P C -0.700 176.573 177.300 -0.045 0.000 1.240 254 P CA -0.711 62.281 63.100 -0.179 0.000 0.798 254 P CB 1.084 32.561 31.700 -0.371 0.000 0.979 255 L N 3.477 124.714 121.223 0.025 0.000 2.325 255 L HA 0.545 4.884 4.340 -0.001 0.000 0.279 255 L C -0.917 176.006 176.870 0.089 0.000 1.054 255 L CA -0.629 54.241 54.840 0.050 0.000 0.804 255 L CB 0.845 42.905 42.059 0.002 0.000 1.200 255 L HN 0.200 nan 8.230 nan 0.000 0.436 256 L N 4.585 125.817 121.223 0.015 0.000 2.446 256 L HA 0.748 5.088 4.340 -0.001 0.000 0.268 256 L C -0.358 176.340 176.870 -0.287 0.000 0.975 256 L CA -0.016 54.750 54.840 -0.123 0.000 0.848 256 L CB 1.514 43.438 42.059 -0.227 0.000 1.225 256 L HN 0.663 nan 8.230 nan 0.000 0.410 257 G N 5.786 114.369 108.800 -0.360 0.000 2.384 257 G HA2 0.558 4.518 3.960 -0.001 0.000 0.316 257 G HA3 0.558 4.518 3.960 -0.001 0.000 0.316 257 G C -0.928 173.424 174.900 -0.915 0.000 1.160 257 G CA -0.397 44.246 45.100 -0.763 0.000 0.936 257 G HN 0.530 nan 8.290 nan 0.000 0.455 258 L N 3.403 124.090 121.223 -0.893 0.000 2.371 258 L HA 0.297 4.637 4.340 -0.001 0.000 0.262 258 L C -0.085 176.477 176.870 -0.514 0.000 1.054 258 L CA -0.655 53.821 54.840 -0.607 0.000 0.924 258 L CB 0.552 42.287 42.059 -0.540 0.000 1.295 258 L HN 0.539 nan 8.230 nan 0.000 0.441 259 F N 1.511 121.408 119.950 -0.089 0.000 2.693 259 F HA 0.454 4.980 4.527 -0.001 0.000 0.303 259 F C 1.110 176.883 175.800 -0.044 0.000 1.143 259 F CA -0.248 57.715 58.000 -0.062 0.000 1.389 259 F CB 0.002 38.970 39.000 -0.053 0.000 1.060 259 F HN 0.448 nan 8.300 nan 0.000 0.535 260 A N -0.836 122.023 122.820 0.065 0.000 2.571 260 A HA 0.330 4.650 4.320 -0.001 0.000 0.296 260 A C -0.148 177.453 177.584 0.029 0.000 1.005 260 A CA -0.804 51.265 52.037 0.054 0.000 0.682 260 A CB -0.037 19.007 19.000 0.074 0.000 1.292 260 A HN -0.019 nan 8.150 nan 0.000 0.420 261 D N 0.359 120.777 120.400 0.030 0.000 2.117 261 D HA 0.194 4.834 4.640 -0.001 0.000 0.198 261 D C 1.496 177.832 176.300 0.060 0.000 0.982 261 D CA 2.797 56.820 54.000 0.038 0.000 0.828 261 D CB 0.201 41.020 40.800 0.031 0.000 0.967 261 D HN 0.785 nan 8.370 nan 0.000 0.464 262 G N -0.956 107.878 108.800 0.057 0.000 3.414 262 G HA2 0.158 4.117 3.960 -0.001 0.000 0.189 262 G HA3 0.158 4.117 3.960 -0.001 0.000 0.189 262 G C -0.099 174.842 174.900 0.070 0.000 1.329 262 G CA -0.440 44.703 45.100 0.071 0.000 0.851 262 G HN -0.025 nan 8.290 nan 0.000 0.671 263 N N 0.834 119.570 118.700 0.060 0.000 2.529 263 N HA 0.258 4.998 4.740 -0.001 0.000 0.278 263 N C 0.160 175.696 175.510 0.043 0.000 1.146 263 N CA 0.016 53.097 53.050 0.052 0.000 0.980 263 N CB 1.198 39.709 38.487 0.042 0.000 1.124 263 N HN 0.263 nan 8.380 nan 0.000 0.458 264 M N 2.345 121.970 119.600 0.042 0.000 2.252 264 M HA 0.116 4.596 4.480 -0.001 0.000 0.333 264 M C -1.700 174.607 176.300 0.012 0.000 1.111 264 M CA -1.031 54.289 55.300 0.034 0.000 1.140 264 M CB -0.012 32.604 32.600 0.026 0.000 1.538 264 M HN 0.254 nan 8.290 nan 0.000 0.448 265 P HA 0.026 nan 4.420 nan 0.000 0.265 265 P C -0.618 176.675 177.300 -0.011 0.000 1.187 265 P CA -0.092 63.010 63.100 0.004 0.000 0.766 265 P CB 0.259 31.963 31.700 0.007 0.000 0.820 266 V N 4.192 124.103 119.914 -0.005 0.000 3.051 266 V HA 0.038 4.158 4.120 -0.001 0.000 0.306 266 V C 2.371 178.457 176.094 -0.014 0.000 1.083 266 V CA 0.065 62.353 62.300 -0.021 0.000 1.104 266 V CB 0.309 32.128 31.823 -0.006 0.000 1.027 266 V HN 0.654 nan 8.190 nan 0.000 0.483 267 R N 1.290 121.749 120.500 -0.068 0.000 2.062 267 R HA -0.020 4.319 4.340 -0.001 0.000 0.226 267 R C -0.202 176.199 176.300 0.169 0.000 1.125 267 R CA 0.987 57.047 56.100 -0.067 0.000 0.966 267 R CB 0.207 30.317 30.300 -0.318 0.000 0.861 267 R HN 0.631 nan 8.270 nan 0.000 0.433 268 W N 0.027 121.316 121.300 -0.017 0.000 2.781 268 W HA 0.412 5.071 4.660 -0.001 0.000 0.345 268 W C -0.863 175.645 176.519 -0.017 0.000 1.085 268 W CA -1.228 56.109 57.345 -0.014 0.000 1.198 268 W CB 0.700 30.147 29.460 -0.022 0.000 1.423 268 W HN -0.117 nan 8.180 nan 0.000 0.532 269 L N 1.545 122.897 121.223 0.214 0.000 2.331 269 L HA 0.917 5.257 4.340 -0.001 0.000 0.275 269 L C 0.438 177.357 176.870 0.081 0.000 1.022 269 L CA -0.184 54.722 54.840 0.110 0.000 0.812 269 L CB 1.518 43.618 42.059 0.070 0.000 1.257 269 L HN 0.520 nan 8.230 nan 0.000 0.435 270 G N 2.264 111.100 108.800 0.060 0.000 2.489 270 G HA2 0.554 4.514 3.960 -0.001 0.000 0.291 270 G HA3 0.554 4.514 3.960 -0.001 0.000 0.291 270 G C -3.216 171.706 174.900 0.038 0.000 1.487 270 G CA -0.753 44.374 45.100 0.044 0.000 0.795 270 G HN 0.352 nan 8.290 nan 0.000 0.513 271 P HA 0.302 nan 4.420 nan 0.000 0.274 271 P C -0.215 177.108 177.300 0.039 0.000 1.237 271 P CA -0.396 62.725 63.100 0.036 0.000 0.793 271 P CB 0.725 32.448 31.700 0.038 0.000 0.977 272 K N 0.871 121.291 120.400 0.034 0.000 2.258 272 K HA 0.426 4.746 4.320 -0.001 0.000 0.264 272 K C 0.265 176.902 176.600 0.062 0.000 1.007 272 K CA -0.320 55.984 56.287 0.028 0.000 0.941 272 K CB 0.671 33.182 32.500 0.018 0.000 0.966 272 K HN 0.559 nan 8.250 nan 0.000 0.480 273 A N 1.870 124.742 122.820 0.085 0.000 2.425 273 A HA 0.206 4.526 4.320 -0.001 0.000 0.242 273 A C 0.011 177.673 177.584 0.129 0.000 1.077 273 A CA 0.437 52.571 52.037 0.163 0.000 0.781 273 A CB 0.394 19.594 19.000 0.334 0.000 1.020 273 A HN 0.622 nan 8.150 nan 0.000 0.494 274 T N 0.139 114.773 114.554 0.133 0.000 2.903 274 T HA 0.411 4.761 4.350 -0.001 0.000 0.299 274 T C -1.081 173.708 174.700 0.148 0.000 1.093 274 T CA -0.177 61.999 62.100 0.127 0.000 1.002 274 T CB 0.860 69.785 68.868 0.095 0.000 1.127 274 T HN 0.528 nan 8.240 nan 0.000 0.488 275 Y N 3.502 123.829 120.300 0.045 0.000 2.721 275 Y HA 0.075 4.624 4.550 -0.001 0.000 0.329 275 Y C 1.058 177.000 175.900 0.071 0.000 1.211 275 Y CA 0.592 58.694 58.100 0.003 0.000 1.512 275 Y CB -0.308 38.101 38.460 -0.084 0.000 1.249 275 Y HN 0.853 nan 8.280 nan 0.000 0.549 276 H N 2.101 120.786 119.070 -0.640 0.000 2.861 276 H HA -0.188 4.367 4.556 -0.000 0.000 0.289 276 H C 1.464 176.666 175.328 -0.211 0.000 1.176 276 H CA 0.494 56.235 56.048 -0.511 0.000 1.146 276 H CB -1.425 27.925 29.762 -0.687 0.000 1.330 276 H HN 0.875 nan 8.280 nan 0.000 0.379 277 G N 0.913 109.717 108.800 0.006 0.000 2.418 277 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.217 277 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.217 277 G C 1.701 176.608 174.900 0.012 0.000 1.158 277 G CA 0.710 45.827 45.100 0.028 0.000 0.771 277 G HN 0.662 nan 8.290 nan 0.000 0.545 278 N N 1.568 120.268 118.700 -0.001 0.000 2.430 278 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 278 N C 2.004 177.494 175.510 -0.033 0.000 1.032 278 N CA 1.739 54.782 53.050 -0.012 0.000 0.893 278 N CB -0.317 38.158 38.487 -0.019 0.000 0.957 278 N HN 0.620 nan 8.380 nan 0.000 0.442 279 I N -2.857 117.681 120.570 -0.054 0.000 3.565 279 I HA 0.170 4.340 4.170 -0.001 0.000 0.287 279 I C 0.328 176.423 176.117 -0.036 0.000 1.193 279 I CA 0.244 61.504 61.300 -0.065 0.000 1.402 279 I CB -0.188 37.735 38.000 -0.129 0.000 1.284 279 I HN -0.268 nan 8.210 nan 0.000 0.454 280 D N 2.167 122.555 120.400 -0.020 0.000 2.363 280 D HA 0.113 4.752 4.640 -0.001 0.000 0.226 280 D C 0.004 176.310 176.300 0.010 0.000 1.020 280 D CA 0.822 54.824 54.000 0.003 0.000 0.892 280 D CB 0.294 41.108 40.800 0.024 0.000 0.900 280 D HN 0.397 nan 8.370 nan 0.000 0.531 281 K N 0.224 120.629 120.400 0.007 0.000 2.532 281 K HA 0.350 4.670 4.320 -0.001 0.000 0.265 281 K C -2.518 174.088 176.600 0.011 0.000 0.948 281 K CA -1.421 54.875 56.287 0.014 0.000 0.842 281 K CB 2.770 35.284 32.500 0.024 0.000 1.392 281 K HN -0.215 nan 8.250 nan 0.000 0.436 282 P HA 0.174 nan 4.420 nan 0.000 0.274 282 P C -0.927 176.385 177.300 0.019 0.000 1.256 282 P CA -0.565 62.541 63.100 0.011 0.000 0.795 282 P CB 0.664 32.369 31.700 0.009 0.000 1.038 283 A N 1.194 124.026 122.820 0.019 0.000 2.462 283 A HA 0.300 4.619 4.320 -0.001 0.000 0.243 283 A C 0.268 177.876 177.584 0.040 0.000 1.076 283 A CA -0.309 51.747 52.037 0.032 0.000 0.773 283 A CB -0.263 18.754 19.000 0.028 0.000 1.010 283 A HN 0.353 nan 8.150 nan 0.000 0.493 284 V N 1.976 121.926 119.914 0.060 0.000 2.644 284 V HA 0.481 4.600 4.120 -0.001 0.000 0.295 284 V C 0.460 176.611 176.094 0.095 0.000 1.053 284 V CA -0.140 62.197 62.300 0.063 0.000 0.987 284 V CB 1.690 33.550 31.823 0.062 0.000 1.006 284 V HN 0.912 nan 8.190 nan 0.000 0.472 285 T N 3.016 117.609 114.554 0.065 0.000 2.892 285 T HA 0.274 4.624 4.350 -0.001 0.000 0.311 285 T C -0.121 174.587 174.700 0.013 0.000 1.033 285 T CA -0.341 61.803 62.100 0.073 0.000 0.991 285 T CB 0.534 69.404 68.868 0.003 0.000 0.981 285 T HN 0.784 nan 8.240 nan 0.000 0.457 286 c N 2.532 121.135 118.600 0.004 0.000 2.702 286 c HA 0.506 5.076 4.570 -0.001 0.000 0.411 286 c C 1.325 175.246 174.090 -0.282 0.000 1.286 286 c CA -0.318 55.918 56.329 -0.155 0.000 1.979 286 c CB -0.263 42.076 42.510 -0.286 0.000 2.728 286 c HN 0.851 nan 8.230 nan 0.000 0.652 287 T N 1.979 116.399 114.554 -0.225 0.000 2.912 287 T HA 0.488 4.838 4.350 -0.001 0.000 0.299 287 T C -2.861 171.761 174.700 -0.130 0.000 1.052 287 T CA -1.065 60.917 62.100 -0.198 0.000 0.996 287 T CB 1.449 70.269 68.868 -0.081 0.000 1.070 287 T HN 0.396 nan 8.240 nan 0.000 0.465 288 P HA 0.129 nan 4.420 nan 0.000 0.266 288 P C -0.800 176.567 177.300 0.112 0.000 1.195 288 P CA -0.180 62.986 63.100 0.110 0.000 0.768 288 P CB 0.296 32.045 31.700 0.082 0.000 0.838 289 N N 4.455 123.252 118.700 0.162 0.000 2.430 289 N HA 0.115 4.855 4.740 -0.001 0.000 0.265 289 N C -1.787 173.764 175.510 0.068 0.000 1.100 289 N CA -2.143 50.967 53.050 0.099 0.000 0.961 289 N CB 0.199 38.744 38.487 0.097 0.000 1.075 289 N HN 0.158 nan 8.380 nan 0.000 0.478 290 P HA -0.083 nan 4.420 nan 0.000 0.225 290 P C 0.423 177.739 177.300 0.027 0.000 1.148 290 P CA 1.162 64.281 63.100 0.032 0.000 0.779 290 P CB 0.263 31.977 31.700 0.024 0.000 0.780 291 Q N -0.596 119.221 119.800 0.028 0.000 2.425 291 Q HA 0.019 4.358 4.340 -0.001 0.000 0.204 291 Q C 2.043 178.053 176.000 0.016 0.000 0.933 291 Q CA 0.210 56.026 55.803 0.021 0.000 0.939 291 Q CB -0.254 28.497 28.738 0.021 0.000 1.044 291 Q HN 0.447 nan 8.270 nan 0.000 0.513 292 R N 1.139 121.651 120.500 0.021 0.000 2.119 292 R HA -0.156 4.184 4.340 -0.001 0.000 0.246 292 R C 0.313 176.609 176.300 -0.007 0.000 1.146 292 R CA 1.191 57.296 56.100 0.009 0.000 0.962 292 R CB -0.528 29.786 30.300 0.023 0.000 0.863 292 R HN 0.057 nan 8.270 nan 0.000 0.442 293 N N -0.540 118.160 118.700 0.000 0.000 5.180 293 N HA -0.172 4.568 4.740 -0.001 0.000 0.366 293 N C -0.911 174.589 175.510 -0.018 0.000 1.572 293 N CA 1.006 54.052 53.050 -0.007 0.000 2.673 293 N CB -0.647 37.835 38.487 -0.008 0.000 0.511 293 N HN 0.420 nan 8.380 nan 0.000 0.723 294 D N -0.573 119.819 120.400 -0.014 0.000 2.360 294 D HA 0.165 4.804 4.640 -0.001 0.000 0.210 294 D C 1.456 177.741 176.300 -0.026 0.000 1.047 294 D CA 1.153 55.142 54.000 -0.018 0.000 0.854 294 D CB 0.317 41.111 40.800 -0.009 0.000 0.936 294 D HN 0.476 nan 8.370 nan 0.000 0.514 295 S N -1.431 114.255 115.700 -0.023 0.000 2.514 295 S HA 0.149 4.618 4.470 -0.001 0.000 0.223 295 S C 0.658 175.233 174.600 -0.041 0.000 1.046 295 S CA -0.400 57.788 58.200 -0.020 0.000 0.914 295 S CB 0.381 63.582 63.200 0.003 0.000 0.807 295 S HN -0.079 nan 8.310 nan 0.000 0.497 296 V N 5.885 125.766 119.914 -0.056 0.000 2.455 296 V HA 0.347 4.466 4.120 -0.001 0.000 0.273 296 V C -2.158 173.815 176.094 -0.201 0.000 1.045 296 V CA -1.906 60.332 62.300 -0.105 0.000 0.976 296 V CB 0.716 32.503 31.823 -0.060 0.000 0.993 296 V HN 0.354 nan 8.190 nan 0.000 0.475 297 P HA 0.147 nan 4.420 nan 0.000 0.271 297 P C -0.000 177.111 177.300 -0.314 0.000 1.216 297 P CA -0.036 62.821 63.100 -0.404 0.000 0.776 297 P CB 0.670 31.951 31.700 -0.698 0.000 0.881 298 T N 0.190 114.617 114.554 -0.212 0.000 2.849 298 T HA 0.120 4.470 4.350 -0.001 0.000 0.284 298 T C 1.301 175.899 174.700 -0.169 0.000 1.004 298 T CA -0.764 61.238 62.100 -0.163 0.000 1.021 298 T CB 0.466 69.263 68.868 -0.118 0.000 1.013 298 T HN 0.170 nan 8.240 nan 0.000 0.527 299 L N 1.336 122.473 121.223 -0.143 0.000 2.079 299 L HA 0.073 4.413 4.340 -0.001 0.000 0.210 299 L C 2.652 179.447 176.870 -0.124 0.000 1.081 299 L CA 2.248 57.010 54.840 -0.131 0.000 0.752 299 L CB -1.361 40.624 42.059 -0.123 0.000 0.896 299 L HN 0.937 nan 8.230 nan 0.000 0.433 300 A N -1.687 121.062 122.820 -0.118 0.000 2.066 300 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 300 A C 2.157 179.679 177.584 -0.103 0.000 1.157 300 A CA 1.324 53.300 52.037 -0.103 0.000 0.670 300 A CB -0.363 18.583 19.000 -0.089 0.000 0.804 300 A HN 0.640 nan 8.150 nan 0.000 0.453 301 Q N -1.046 118.682 119.800 -0.119 0.000 2.163 301 Q HA 0.051 4.390 4.340 -0.001 0.000 0.198 301 Q C 2.084 178.004 176.000 -0.133 0.000 0.954 301 Q CA 1.200 56.929 55.803 -0.124 0.000 0.851 301 Q CB -0.159 28.494 28.738 -0.143 0.000 0.928 301 Q HN 0.700 nan 8.270 nan 0.000 0.459 302 M N -0.343 119.167 119.600 -0.149 0.000 2.156 302 M HA -0.109 4.371 4.480 -0.001 0.000 0.264 302 M C 2.071 178.306 176.300 -0.108 0.000 1.067 302 M CA 1.280 56.507 55.300 -0.122 0.000 1.131 302 M CB -0.287 32.247 32.600 -0.110 0.000 1.368 302 M HN 0.124 nan 8.290 nan 0.000 0.416 303 T N 0.057 114.543 114.554 -0.114 0.000 2.746 303 T HA -0.178 4.172 4.350 -0.001 0.000 0.267 303 T C 1.282 175.895 174.700 -0.145 0.000 1.039 303 T CA 1.821 63.847 62.100 -0.122 0.000 1.142 303 T CB -0.389 68.414 68.868 -0.107 0.000 0.866 303 T HN 0.370 nan 8.240 nan 0.000 0.444 304 D N 0.263 120.588 120.400 -0.126 0.000 2.097 304 D HA -0.061 4.579 4.640 -0.001 0.000 0.197 304 D C 2.212 178.427 176.300 -0.142 0.000 0.984 304 D CA 0.917 54.842 54.000 -0.125 0.000 0.826 304 D CB 0.000 40.746 40.800 -0.089 0.000 0.973 304 D HN 0.064 nan 8.370 nan 0.000 0.460 305 K N 0.378 120.705 120.400 -0.122 0.000 2.025 305 K HA 0.050 4.370 4.320 -0.001 0.000 0.207 305 K C 1.773 178.283 176.600 -0.150 0.000 1.049 305 K CA 1.388 57.609 56.287 -0.111 0.000 0.933 305 K CB -0.658 31.797 32.500 -0.074 0.000 0.714 305 K HN 0.096 nan 8.250 nan 0.000 0.438 306 A N 0.699 123.420 122.820 -0.166 0.000 1.902 306 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 306 A C 2.285 179.641 177.584 -0.380 0.000 1.181 306 A CA 1.739 53.641 52.037 -0.224 0.000 0.623 306 A CB -0.719 18.166 19.000 -0.192 0.000 0.818 306 A HN 0.343 nan 8.150 nan 0.000 0.443 307 I N -0.556 119.771 120.570 -0.403 0.000 2.208 307 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 307 I C 2.619 178.429 176.117 -0.512 0.000 1.097 307 I CA 1.838 62.778 61.300 -0.599 0.000 1.363 307 I CB -0.315 37.341 38.000 -0.573 0.000 1.051 307 I HN 0.585 nan 8.210 nan 0.000 0.413 308 E N 1.520 121.533 120.200 -0.311 0.000 2.017 308 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 308 E C 2.386 178.883 176.600 -0.172 0.000 0.997 308 E CA 1.392 57.680 56.400 -0.188 0.000 0.804 308 E CB -0.104 29.524 29.700 -0.120 0.000 0.757 308 E HN 0.443 nan 8.360 nan 0.000 0.448 309 L N 0.457 121.571 121.223 -0.181 0.000 2.083 309 L HA -0.201 4.139 4.340 -0.001 0.000 0.209 309 L C 2.541 179.300 176.870 -0.185 0.000 1.083 309 L CA 0.443 55.194 54.840 -0.148 0.000 0.752 309 L CB -0.308 41.676 42.059 -0.126 0.000 0.899 309 L HN 0.231 nan 8.230 nan 0.000 0.433 310 L N -0.389 120.626 121.223 -0.346 0.000 2.240 310 L HA -0.076 4.263 4.340 -0.001 0.000 0.211 310 L C 2.594 179.324 176.870 -0.235 0.000 1.106 310 L CA 1.488 56.062 54.840 -0.444 0.000 0.793 310 L CB -0.821 40.603 42.059 -1.058 0.000 0.927 310 L HN 0.286 nan 8.230 nan 0.000 0.446 311 S N -1.948 113.654 115.700 -0.163 0.000 2.607 311 S HA -0.016 4.453 4.470 -0.001 0.000 0.224 311 S C 1.651 176.320 174.600 0.115 0.000 0.969 311 S CA 0.083 58.364 58.200 0.136 0.000 0.927 311 S CB -0.213 63.105 63.200 0.197 0.000 0.772 311 S HN 0.276 nan 8.310 nan 0.000 0.533 312 K N 2.050 122.477 120.400 0.044 0.000 2.137 312 K HA 0.112 4.432 4.320 -0.001 0.000 0.202 312 K C 0.688 177.326 176.600 0.063 0.000 1.052 312 K CA 0.138 56.450 56.287 0.043 0.000 0.961 312 K CB -0.721 31.784 32.500 0.009 0.000 0.741 312 K HN 0.409 nan 8.250 nan 0.000 0.452 313 N N 3.120 121.866 118.700 0.078 0.000 2.423 313 N HA -0.073 4.667 4.740 -0.001 0.000 0.275 313 N C 0.505 176.081 175.510 0.109 0.000 1.283 313 N CA 0.362 53.465 53.050 0.090 0.000 0.932 313 N CB 0.583 39.134 38.487 0.106 0.000 1.185 313 N HN 0.162 nan 8.380 nan 0.000 0.483 314 E N 2.861 123.107 120.200 0.077 0.000 2.147 314 E HA -0.242 4.108 4.350 -0.001 0.000 0.199 314 E C 1.006 177.647 176.600 0.069 0.000 1.005 314 E CA 1.100 57.541 56.400 0.069 0.000 0.810 314 E CB 0.172 29.901 29.700 0.047 0.000 0.736 314 E HN 0.538 nan 8.360 nan 0.000 0.460 315 K N 0.013 120.454 120.400 0.068 0.000 2.211 315 K HA 0.003 4.322 4.320 -0.001 0.000 0.203 315 K C 1.124 177.764 176.600 0.067 0.000 1.050 315 K CA 0.992 57.314 56.287 0.058 0.000 0.945 315 K CB 0.209 32.741 32.500 0.052 0.000 0.732 315 K HN 0.258 nan 8.250 nan 0.000 0.451 316 G N 0.341 109.210 108.800 0.114 0.000 2.343 316 G HA2 0.109 4.068 3.960 -0.001 0.000 0.562 316 G HA3 0.109 4.068 3.960 -0.001 0.000 0.562 316 G C -1.189 173.850 174.900 0.231 0.000 1.269 316 G CA -0.505 44.661 45.100 0.111 0.000 1.011 316 G HN 0.157 nan 8.290 nan 0.000 0.498 317 F N -2.471 117.534 119.950 0.091 0.000 2.741 317 F HA 0.877 5.404 4.527 -0.001 0.000 0.313 317 F C -1.526 174.367 175.800 0.154 0.000 1.153 317 F CA -2.000 56.060 58.000 0.101 0.000 0.931 317 F CB 1.527 40.559 39.000 0.054 0.000 1.335 317 F HN 1.071 nan 8.300 nan 0.000 0.460 318 F N 2.995 123.162 119.950 0.361 0.000 2.547 318 F HA 0.811 5.338 4.527 -0.001 0.000 0.316 318 F C -2.198 173.786 175.800 0.306 0.000 1.121 318 F CA -1.143 56.991 58.000 0.223 0.000 0.911 318 F CB 1.807 40.871 39.000 0.108 0.000 1.179 318 F HN 0.737 nan 8.300 nan 0.000 0.443 319 L N 5.518 126.394 121.223 -0.579 0.000 2.401 319 L HA 0.574 4.913 4.340 -0.001 0.000 0.266 319 L C -1.566 174.901 176.870 -0.672 0.000 0.991 319 L CA -0.265 54.319 54.840 -0.426 0.000 0.818 319 L CB 2.134 44.157 42.059 -0.059 0.000 1.321 319 L HN 0.764 nan 8.230 nan 0.000 0.413 320 Q N 3.295 122.873 119.800 -0.370 0.000 2.304 320 Q HA 0.743 5.082 4.340 -0.001 0.000 0.270 320 Q C -2.097 173.852 176.000 -0.086 0.000 1.035 320 Q CA -0.694 54.993 55.803 -0.193 0.000 0.781 320 Q CB 2.241 30.998 28.738 0.032 0.000 1.261 320 Q HN 0.601 nan 8.270 nan 0.000 0.444 321 V N 3.174 123.039 119.914 -0.082 0.000 2.656 321 V HA 0.468 4.588 4.120 -0.001 0.000 0.307 321 V C -0.826 175.237 176.094 -0.052 0.000 1.051 321 V CA -0.722 61.539 62.300 -0.065 0.000 0.893 321 V CB 1.830 33.600 31.823 -0.088 0.000 0.999 321 V HN 0.812 nan 8.190 nan 0.000 0.426 322 E N 2.725 122.906 120.200 -0.032 0.000 2.216 322 E HA 0.523 4.873 4.350 -0.001 0.000 0.260 322 E C 0.012 176.583 176.600 -0.048 0.000 0.880 322 E CA -0.611 55.772 56.400 -0.027 0.000 0.765 322 E CB 1.712 31.424 29.700 0.019 0.000 1.174 322 E HN 0.892 nan 8.360 nan 0.000 0.417 323 G N 3.185 111.939 108.800 -0.077 0.000 2.439 323 G HA2 0.341 4.301 3.960 -0.001 0.000 0.298 323 G HA3 0.341 4.301 3.960 -0.001 0.000 0.298 323 G C 0.546 175.405 174.900 -0.068 0.000 1.044 323 G CA 0.349 45.394 45.100 -0.093 0.000 1.168 323 G HN 0.582 nan 8.290 nan 0.000 0.433 324 A N 2.719 125.511 122.820 -0.046 0.000 1.871 324 A HA 0.129 4.448 4.320 -0.001 0.000 0.211 324 A C 2.488 180.067 177.584 -0.010 0.000 1.207 324 A CA 1.399 53.427 52.037 -0.015 0.000 0.620 324 A CB -0.346 18.657 19.000 0.005 0.000 0.860 324 A HN 0.521 nan 8.150 nan 0.000 0.450 325 S N 0.251 115.937 115.700 -0.023 0.000 2.537 325 S HA -0.070 4.399 4.470 -0.001 0.000 0.240 325 S C 1.561 176.139 174.600 -0.037 0.000 0.981 325 S CA 0.885 59.075 58.200 -0.018 0.000 0.948 325 S CB -0.655 62.531 63.200 -0.025 0.000 0.759 325 S HN 0.491 nan 8.310 nan 0.000 0.531 326 I N 1.572 122.104 120.570 -0.063 0.000 2.194 326 I HA -0.259 3.911 4.170 -0.001 0.000 0.246 326 I C 2.525 178.580 176.117 -0.103 0.000 1.093 326 I CA 1.491 62.738 61.300 -0.089 0.000 1.355 326 I CB -0.305 37.639 38.000 -0.093 0.000 1.046 326 I HN 0.336 nan 8.210 nan 0.000 0.413 327 D N 1.102 121.486 120.400 -0.027 0.000 2.097 327 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 327 D C 2.096 178.510 176.300 0.191 0.000 0.984 327 D CA 1.384 55.428 54.000 0.072 0.000 0.826 327 D CB 0.171 41.130 40.800 0.266 0.000 0.973 327 D HN 0.343 nan 8.370 nan 0.000 0.460 328 K N -0.005 120.488 120.400 0.155 0.000 2.002 328 K HA -0.126 4.194 4.320 -0.001 0.000 0.209 328 K C 2.307 178.947 176.600 0.067 0.000 1.048 328 K CA 0.906 57.283 56.287 0.150 0.000 0.930 328 K CB -0.093 32.450 32.500 0.071 0.000 0.714 328 K HN 0.116 nan 8.250 nan 0.000 0.438 329 Q N 1.023 120.810 119.800 -0.021 0.000 2.226 329 Q HA -0.159 4.181 4.340 -0.001 0.000 0.204 329 Q C 1.637 177.534 176.000 -0.171 0.000 0.975 329 Q CA 1.158 56.917 55.803 -0.074 0.000 0.866 329 Q CB -0.252 28.446 28.738 -0.067 0.000 0.915 329 Q HN 0.352 nan 8.270 nan 0.000 0.440 330 D N 0.106 120.370 120.400 -0.225 0.000 2.097 330 D HA -0.142 4.498 4.640 -0.001 0.000 0.197 330 D C 1.689 177.781 176.300 -0.347 0.000 0.984 330 D CA 0.872 54.640 54.000 -0.388 0.000 0.826 330 D CB 0.102 40.398 40.800 -0.840 0.000 0.973 330 D HN 0.368 nan 8.370 nan 0.000 0.460 331 H N -0.325 118.671 119.070 -0.124 0.000 2.489 331 H HA 0.026 4.582 4.556 -0.001 0.000 0.293 331 H C 1.338 176.621 175.328 -0.075 0.000 1.066 331 H CA 1.124 57.188 56.048 0.027 0.000 1.305 331 H CB 0.263 30.099 29.762 0.123 0.000 1.386 331 H HN 0.096 nan 8.280 nan 0.000 0.551 332 A N 0.179 122.977 122.820 -0.037 0.000 2.345 332 A HA 0.474 4.794 4.320 -0.001 0.000 0.225 332 A C 1.597 179.047 177.584 -0.223 0.000 1.243 332 A CA 0.576 52.562 52.037 -0.084 0.000 0.875 332 A CB -0.078 18.896 19.000 -0.043 0.000 0.929 332 A HN 0.335 nan 8.150 nan 0.000 0.502 333 A N 0.215 122.733 122.820 -0.503 0.000 2.771 333 A HA -0.214 4.106 4.320 -0.001 0.000 0.294 333 A C 0.415 177.725 177.584 -0.456 0.000 1.500 333 A CA 1.042 52.526 52.037 -0.921 0.000 0.829 333 A CB -2.303 16.430 19.000 -0.444 0.000 0.998 333 A HN 0.648 nan 8.150 nan 0.000 0.526 334 N N -0.545 117.984 118.700 -0.286 0.000 2.817 334 N HA 0.367 5.107 4.740 -0.001 0.000 0.234 334 N C -1.681 173.826 175.510 -0.006 0.000 1.066 334 N CA -1.775 51.227 53.050 -0.079 0.000 0.926 334 N CB 0.915 39.373 38.487 -0.049 0.000 1.176 334 N HN 0.079 nan 8.380 nan 0.000 0.506 335 P HA -0.132 nan 4.420 nan 0.000 0.216 335 P C 1.258 178.585 177.300 0.045 0.000 1.157 335 P CA 1.210 64.395 63.100 0.141 0.000 0.880 335 P CB 0.371 32.165 31.700 0.157 0.000 0.791 336 c N -1.356 117.267 118.600 0.039 0.000 2.429 336 c HA -0.022 4.548 4.570 -0.001 0.000 0.277 336 c C 2.955 177.117 174.090 0.120 0.000 1.262 336 c CA 1.538 57.916 56.329 0.083 0.000 1.733 336 c CB -1.986 40.583 42.510 0.098 0.000 2.010 336 c HN 0.315 nan 8.230 nan 0.000 0.483 337 G N -0.769 108.065 108.800 0.057 0.000 2.408 337 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.217 337 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.217 337 G C 1.577 176.443 174.900 -0.056 0.000 1.150 337 G CA 0.869 45.975 45.100 0.010 0.000 0.776 337 G HN 0.680 nan 8.290 nan 0.000 0.542 338 Q N -0.111 119.662 119.800 -0.044 0.000 2.046 338 Q HA -0.038 4.302 4.340 -0.001 0.000 0.200 338 Q C 2.534 178.478 176.000 -0.093 0.000 0.975 338 Q CA 1.122 56.887 55.803 -0.064 0.000 0.836 338 Q CB -0.217 28.509 28.738 -0.020 0.000 0.896 338 Q HN 0.523 nan 8.270 nan 0.000 0.428 339 I N 0.464 120.991 120.570 -0.072 0.000 2.315 339 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 339 I C 2.333 178.242 176.117 -0.346 0.000 1.117 339 I CA 0.998 62.236 61.300 -0.103 0.000 1.404 339 I CB -0.583 37.394 38.000 -0.038 0.000 1.071 339 I HN 0.392 nan 8.210 nan 0.000 0.419 340 G N 0.593 109.088 108.800 -0.509 0.000 2.446 340 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 340 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 340 G C 1.488 176.005 174.900 -0.638 0.000 1.168 340 G CA 0.530 44.993 45.100 -1.061 0.000 0.771 340 G HN 0.282 nan 8.290 nan 0.000 0.551 341 E N 0.604 120.583 120.200 -0.369 0.000 2.160 341 E HA -0.095 4.255 4.350 -0.001 0.000 0.195 341 E C 2.700 179.134 176.600 -0.277 0.000 0.991 341 E CA 1.362 57.599 56.400 -0.271 0.000 0.810 341 E CB -0.867 28.727 29.700 -0.177 0.000 0.742 341 E HN 0.384 nan 8.360 nan 0.000 0.466 342 T N 1.088 115.475 114.554 -0.278 0.000 2.777 342 T HA -0.078 4.272 4.350 -0.001 0.000 0.266 342 T C 2.185 176.634 174.700 -0.418 0.000 1.040 342 T CA 1.145 63.068 62.100 -0.294 0.000 1.141 342 T CB -0.272 68.474 68.868 -0.204 0.000 0.868 342 T HN -0.019 nan 8.240 nan 0.000 0.444 343 V N 1.699 121.379 119.914 -0.390 0.000 2.343 343 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 343 V C 2.356 178.260 176.094 -0.316 0.000 1.051 343 V CA 1.923 64.020 62.300 -0.338 0.000 1.036 343 V CB -0.653 30.999 31.823 -0.286 0.000 0.654 343 V HN 0.465 nan 8.190 nan 0.000 0.451 344 D N -0.377 119.826 120.400 -0.329 0.000 2.104 344 D HA -0.208 4.432 4.640 -0.001 0.000 0.194 344 D C 1.956 178.120 176.300 -0.226 0.000 0.994 344 D CA 1.355 55.203 54.000 -0.253 0.000 0.830 344 D CB -0.106 40.544 40.800 -0.250 0.000 0.959 344 D HN 0.318 nan 8.370 nan 0.000 0.452 345 L N 0.208 121.279 121.223 -0.254 0.000 2.141 345 L HA -0.073 4.267 4.340 -0.001 0.000 0.209 345 L C 1.620 178.333 176.870 -0.261 0.000 1.094 345 L CA 1.723 56.423 54.840 -0.234 0.000 0.763 345 L CB -0.510 41.409 42.059 -0.232 0.000 0.908 345 L HN 0.025 nan 8.230 nan 0.000 0.437 346 D N -0.632 119.553 120.400 -0.359 0.000 2.123 346 D HA -0.249 4.390 4.640 -0.001 0.000 0.196 346 D C 1.988 178.157 176.300 -0.219 0.000 0.992 346 D CA 1.573 55.346 54.000 -0.378 0.000 0.833 346 D CB 0.034 40.475 40.800 -0.598 0.000 0.954 346 D HN 0.504 nan 8.370 nan 0.000 0.455 347 E N -0.448 119.646 120.200 -0.176 0.000 2.110 347 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 347 E C 2.077 178.613 176.600 -0.108 0.000 0.988 347 E CA 0.862 57.194 56.400 -0.113 0.000 0.804 347 E CB -0.115 29.528 29.700 -0.095 0.000 0.745 347 E HN 0.396 nan 8.360 nan 0.000 0.458 348 A N 0.674 123.417 122.820 -0.128 0.000 1.873 348 A HA -0.134 4.185 4.320 -0.001 0.000 0.215 348 A C 2.465 179.988 177.584 -0.102 0.000 1.186 348 A CA 1.104 53.073 52.037 -0.113 0.000 0.616 348 A CB -0.659 18.267 19.000 -0.123 0.000 0.823 348 A HN 0.122 nan 8.150 nan 0.000 0.442 349 V N 0.259 120.098 119.914 -0.124 0.000 2.392 349 V HA -0.356 3.764 4.120 -0.001 0.000 0.249 349 V C 2.632 178.674 176.094 -0.087 0.000 1.059 349 V CA 2.285 64.519 62.300 -0.111 0.000 1.051 349 V CB -1.053 30.683 31.823 -0.146 0.000 0.658 349 V HN 0.619 nan 8.190 nan 0.000 0.455 350 Q N -0.485 119.261 119.800 -0.091 0.000 2.061 350 Q HA -0.207 4.132 4.340 -0.001 0.000 0.204 350 Q C 2.622 178.602 176.000 -0.033 0.000 0.984 350 Q CA 1.492 57.256 55.803 -0.065 0.000 0.846 350 Q CB -0.236 28.468 28.738 -0.057 0.000 0.902 350 Q HN 0.550 nan 8.270 nan 0.000 0.421 351 R N 0.303 120.785 120.500 -0.030 0.000 2.080 351 R HA -0.110 4.230 4.340 -0.001 0.000 0.236 351 R C 2.229 178.554 176.300 0.042 0.000 1.137 351 R CA 1.386 57.484 56.100 -0.004 0.000 0.943 351 R CB -1.037 29.243 30.300 -0.033 0.000 0.846 351 R HN 0.276 nan 8.270 nan 0.000 0.431 352 A N 1.358 124.193 122.820 0.024 0.000 1.908 352 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 352 A C 2.239 179.908 177.584 0.141 0.000 1.181 352 A CA 1.255 53.345 52.037 0.087 0.000 0.627 352 A CB -0.530 18.492 19.000 0.036 0.000 0.818 352 A HN 0.144 nan 8.150 nan 0.000 0.445 353 L N 0.488 121.735 121.223 0.041 0.000 2.093 353 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 353 L C 2.521 179.386 176.870 -0.008 0.000 1.085 353 L CA 2.118 56.942 54.840 -0.027 0.000 0.755 353 L CB -0.722 41.261 42.059 -0.125 0.000 0.904 353 L HN 0.568 nan 8.230 nan 0.000 0.435 354 E N -1.511 118.711 120.200 0.036 0.000 2.072 354 E HA -0.275 4.074 4.350 -0.001 0.000 0.191 354 E C 2.235 178.899 176.600 0.106 0.000 0.985 354 E CA 1.285 57.714 56.400 0.048 0.000 0.801 354 E CB -0.677 29.053 29.700 0.051 0.000 0.750 354 E HN 0.457 nan 8.360 nan 0.000 0.452 355 F N 2.649 122.612 119.950 0.023 0.000 2.051 355 F HA -0.093 4.433 4.527 -0.001 0.000 0.296 355 F C 2.522 178.366 175.800 0.074 0.000 1.122 355 F CA 1.622 59.653 58.000 0.052 0.000 1.201 355 F CB -0.527 38.514 39.000 0.070 0.000 0.978 355 F HN -0.011 nan 8.300 nan 0.000 0.472 356 A N 0.095 122.965 122.820 0.083 0.000 1.948 356 A HA -0.289 4.031 4.320 -0.001 0.000 0.220 356 A C 2.263 179.876 177.584 0.049 0.000 1.177 356 A CA 2.097 54.145 52.037 0.019 0.000 0.636 356 A CB -0.961 18.198 19.000 0.266 0.000 0.815 356 A HN 0.530 nan 8.150 nan 0.000 0.449 357 K N 0.259 120.703 120.400 0.074 0.000 2.097 357 K HA -0.182 4.138 4.320 -0.001 0.000 0.206 357 K C 2.088 178.691 176.600 0.004 0.000 1.049 357 K CA 1.830 58.170 56.287 0.089 0.000 0.933 357 K CB -0.119 32.381 32.500 -0.000 0.000 0.717 357 K HN 0.684 nan 8.250 nan 0.000 0.442 358 K N -0.523 119.830 120.400 -0.080 0.000 2.166 358 K HA -0.033 4.287 4.320 -0.001 0.000 0.201 358 K C 1.902 178.403 176.600 -0.165 0.000 1.052 358 K CA 0.748 56.978 56.287 -0.096 0.000 0.969 358 K CB -0.010 32.450 32.500 -0.068 0.000 0.761 358 K HN -0.018 nan 8.250 nan 0.000 0.459 359 E N 1.197 121.194 120.200 -0.339 0.000 2.106 359 E HA -0.123 4.226 4.350 -0.001 0.000 0.192 359 E C 1.153 177.630 176.600 -0.205 0.000 0.984 359 E CA 1.487 57.669 56.400 -0.364 0.000 0.806 359 E CB -0.156 29.094 29.700 -0.749 0.000 0.750 359 E HN 0.611 nan 8.360 nan 0.000 0.458 360 G N 1.027 109.728 108.800 -0.165 0.000 2.189 360 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.267 360 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.267 360 G C 0.621 175.451 174.900 -0.117 0.000 0.975 360 G CA 0.669 45.704 45.100 -0.108 0.000 0.644 360 G HN 0.362 nan 8.290 nan 0.000 0.537 361 N N 0.132 118.754 118.700 -0.130 0.000 2.241 361 N HA 0.121 4.860 4.740 -0.001 0.000 0.238 361 N C -0.180 175.269 175.510 -0.102 0.000 1.244 361 N CA 0.274 53.263 53.050 -0.102 0.000 0.880 361 N CB 1.033 39.472 38.487 -0.079 0.000 1.179 361 N HN 0.304 nan 8.380 nan 0.000 0.513 362 T N 1.526 116.017 114.554 -0.104 0.000 2.867 362 T HA 0.372 4.722 4.350 -0.001 0.000 0.282 362 T C -0.352 174.326 174.700 -0.038 0.000 1.000 362 T CA -0.364 61.700 62.100 -0.059 0.000 1.042 362 T CB 1.929 70.816 68.868 0.031 0.000 0.973 362 T HN -0.031 nan 8.240 nan 0.000 0.465 363 L N 4.569 125.779 121.223 -0.022 0.000 2.276 363 L HA 0.604 4.944 4.340 -0.001 0.000 0.286 363 L C -1.011 175.881 176.870 0.036 0.000 1.024 363 L CA -0.491 54.348 54.840 -0.002 0.000 0.826 363 L CB 0.759 42.822 42.059 0.007 0.000 1.211 363 L HN 0.405 nan 8.230 nan 0.000 0.422 364 V N 7.075 127.042 119.914 0.089 0.000 2.370 364 V HA 0.489 4.609 4.120 -0.001 0.000 0.283 364 V C 0.186 176.309 176.094 0.048 0.000 1.023 364 V CA -0.313 62.039 62.300 0.087 0.000 0.857 364 V CB 1.314 33.228 31.823 0.151 0.000 0.985 364 V HN 0.622 nan 8.190 nan 0.000 0.443 365 I N 5.182 125.746 120.570 -0.010 0.000 2.474 365 I HA 0.600 4.770 4.170 -0.001 0.000 0.294 365 I C -0.768 175.290 176.117 -0.099 0.000 1.005 365 I CA -0.916 60.355 61.300 -0.049 0.000 1.113 365 I CB 2.234 40.197 38.000 -0.063 0.000 1.289 365 I HN 0.231 nan 8.210 nan 0.000 0.436 366 V N 4.547 124.392 119.914 -0.114 0.000 2.531 366 V HA 0.703 4.822 4.120 -0.001 0.000 0.301 366 V C -0.165 175.819 176.094 -0.184 0.000 1.034 366 V CA -0.165 62.048 62.300 -0.146 0.000 0.865 366 V CB 1.928 33.676 31.823 -0.125 0.000 0.995 366 V HN 0.933 nan 8.190 nan 0.000 0.424 367 T N 2.814 117.237 114.554 -0.219 0.000 2.649 367 T HA 0.815 5.165 4.350 -0.001 0.000 0.305 367 T C -1.550 173.023 174.700 -0.211 0.000 1.409 367 T CA 0.404 62.355 62.100 -0.249 0.000 1.021 367 T CB 1.728 70.373 68.868 -0.372 0.000 1.726 367 T HN 1.141 nan 8.240 nan 0.000 0.475 368 A N 0.310 123.033 122.820 -0.161 0.000 2.479 368 A HA 0.688 5.008 4.320 -0.001 0.000 0.296 368 A C 0.592 178.154 177.584 -0.038 0.000 1.121 368 A CA 0.091 52.056 52.037 -0.121 0.000 0.743 368 A CB 1.207 20.151 19.000 -0.094 0.000 1.323 368 A HN 0.874 nan 8.150 nan 0.000 0.415 369 D N -0.406 119.933 120.400 -0.101 0.000 2.183 369 D HA 0.049 4.688 4.640 -0.001 0.000 0.205 369 D C 0.383 176.569 176.300 -0.190 0.000 0.962 369 D CA 1.766 55.780 54.000 0.023 0.000 0.849 369 D CB -0.195 40.652 40.800 0.078 0.000 0.978 369 D HN 0.767 nan 8.370 nan 0.000 0.488 370 H N -1.679 117.245 119.070 -0.243 0.000 3.014 370 H HA 0.712 5.268 4.556 -0.001 0.000 0.337 370 H C -1.138 174.037 175.328 -0.254 0.000 1.320 370 H CA -0.983 54.733 56.048 -0.552 0.000 1.128 370 H CB 0.950 30.470 29.762 -0.404 0.000 1.862 370 H HN 0.086 nan 8.280 nan 0.000 0.536 371 A N 0.530 123.404 122.820 0.091 0.000 2.259 371 A HA 0.548 4.867 4.320 -0.001 0.000 0.278 371 A C -0.508 177.191 177.584 0.191 0.000 1.107 371 A CA 0.027 52.173 52.037 0.183 0.000 0.828 371 A CB 0.163 19.296 19.000 0.222 0.000 1.111 371 A HN 0.862 nan 8.150 nan 0.000 0.498 372 H N -2.687 116.468 119.070 0.142 0.000 3.471 372 H HA 0.604 5.160 4.556 -0.001 0.000 0.318 372 H C 1.127 176.521 175.328 0.110 0.000 1.676 372 H CA 0.135 56.253 56.048 0.117 0.000 1.293 372 H CB 1.677 31.487 29.762 0.079 0.000 1.738 372 H HN 0.617 nan 8.280 nan 0.000 0.690 373 A N -0.205 122.835 122.820 0.367 0.000 1.903 373 A HA 0.069 4.388 4.320 -0.001 0.000 0.213 373 A C 0.392 178.091 177.584 0.191 0.000 1.185 373 A CA 0.633 52.824 52.037 0.257 0.000 0.628 373 A CB -0.715 18.460 19.000 0.293 0.000 0.830 373 A HN 0.581 nan 8.150 nan 0.000 0.446 374 S N 0.885 116.720 115.700 0.225 0.000 2.715 374 S HA 0.172 4.642 4.470 -0.001 0.000 0.318 374 S C -0.281 174.285 174.600 -0.058 0.000 1.242 374 S CA 0.249 58.430 58.200 -0.032 0.000 1.044 374 S CB -0.015 63.237 63.200 0.087 0.000 0.760 374 S HN 0.554 nan 8.310 nan 0.000 0.501 375 Q N 1.207 120.911 119.800 -0.160 0.000 2.359 375 Q HA 0.511 4.850 4.340 -0.001 0.000 0.274 375 Q C -0.987 174.956 176.000 -0.095 0.000 1.074 375 Q CA -0.592 55.166 55.803 -0.076 0.000 0.810 375 Q CB 2.183 30.895 28.738 -0.042 0.000 1.342 375 Q HN 0.692 nan 8.270 nan 0.000 0.427 376 I N 2.923 123.468 120.570 -0.041 0.000 2.312 376 I HA 0.283 4.452 4.170 -0.001 0.000 0.291 376 I C 0.204 176.309 176.117 -0.020 0.000 1.031 376 I CA -0.566 60.718 61.300 -0.028 0.000 1.293 376 I CB 0.663 38.664 38.000 0.003 0.000 1.403 376 I HN 0.337 nan 8.210 nan 0.000 0.484 377 V N 3.170 123.069 119.914 -0.024 0.000 3.182 377 V HA 0.865 4.985 4.120 -0.001 0.000 0.311 377 V C 0.297 176.386 176.094 -0.009 0.000 1.221 377 V CA -1.069 61.223 62.300 -0.014 0.000 1.060 377 V CB 1.487 33.299 31.823 -0.017 0.000 1.164 377 V HN 0.703 nan 8.190 nan 0.000 0.466 378 A N 0.510 123.325 122.820 -0.008 0.000 2.425 378 A HA 0.575 4.895 4.320 -0.001 0.000 0.249 378 A C -1.298 176.278 177.584 -0.013 0.000 1.084 378 A CA -0.794 51.238 52.037 -0.008 0.000 0.781 378 A CB -0.258 18.738 19.000 -0.008 0.000 1.019 378 A HN 0.826 nan 8.150 nan 0.000 0.490 379 P HA -0.222 nan 4.420 nan 0.000 0.216 379 P C 0.385 177.668 177.300 -0.028 0.000 1.157 379 P CA 2.077 65.167 63.100 -0.016 0.000 0.880 379 P CB -0.095 31.597 31.700 -0.013 0.000 0.791 380 D N -2.891 117.491 120.400 -0.031 0.000 2.352 380 D HA -0.001 4.638 4.640 -0.001 0.000 0.236 380 D C -0.172 176.096 176.300 -0.053 0.000 1.148 380 D CA -0.036 53.937 54.000 -0.045 0.000 0.844 380 D CB -1.024 39.753 40.800 -0.038 0.000 0.933 380 D HN -0.031 nan 8.370 nan 0.000 0.507 381 T N 0.918 115.446 114.554 -0.042 0.000 2.916 381 T HA 0.047 4.397 4.350 -0.001 0.000 0.303 381 T C 0.287 174.952 174.700 -0.059 0.000 1.025 381 T CA -0.121 61.959 62.100 -0.034 0.000 1.142 381 T CB 0.850 69.709 68.868 -0.015 0.000 0.947 381 T HN 0.091 nan 8.240 nan 0.000 0.544 382 K N 2.467 122.842 120.400 -0.042 0.000 2.540 382 K HA 0.532 4.852 4.320 -0.001 0.000 0.218 382 K C -0.335 176.329 176.600 0.105 0.000 1.017 382 K CA -0.380 55.877 56.287 -0.050 0.000 1.029 382 K CB 1.078 33.514 32.500 -0.106 0.000 1.348 382 K HN 0.681 nan 8.250 nan 0.000 0.508 383 A N 2.325 125.232 122.820 0.145 0.000 2.256 383 A HA 0.519 4.839 4.320 -0.001 0.000 0.318 383 A C -1.688 176.059 177.584 0.271 0.000 1.103 383 A CA -1.116 51.020 52.037 0.164 0.000 0.860 383 A CB 0.280 19.345 19.000 0.108 0.000 1.182 383 A HN 0.403 nan 8.150 nan 0.000 0.501 384 P HA 0.105 nan 4.420 nan 0.000 0.245 384 P C 0.857 178.292 177.300 0.226 0.000 1.203 384 P CA 0.974 64.217 63.100 0.237 0.000 0.792 384 P CB 0.337 32.107 31.700 0.116 0.000 0.997 385 G N 0.636 109.561 108.800 0.209 0.000 2.714 385 G HA2 0.501 4.461 3.960 -0.001 0.000 0.197 385 G HA3 0.501 4.461 3.960 -0.001 0.000 0.197 385 G C -0.635 174.418 174.900 0.255 0.000 1.449 385 G CA -0.607 44.610 45.100 0.196 0.000 1.065 385 G HN 0.053 nan 8.290 nan 0.000 0.575 386 L N 0.886 122.249 121.223 0.233 0.000 2.295 386 L HA 0.524 4.863 4.340 -0.001 0.000 0.285 386 L C 0.231 177.230 176.870 0.214 0.000 1.035 386 L CA -0.639 54.345 54.840 0.241 0.000 0.806 386 L CB 1.864 44.076 42.059 0.255 0.000 1.214 386 L HN 0.663 nan 8.230 nan 0.000 0.426 387 T N 0.095 114.739 114.554 0.149 0.000 2.916 387 T HA 0.643 4.993 4.350 -0.001 0.000 0.292 387 T C -0.854 173.902 174.700 0.093 0.000 1.055 387 T CA -0.864 61.288 62.100 0.086 0.000 1.009 387 T CB 2.501 71.395 68.868 0.043 0.000 1.118 387 T HN 0.604 nan 8.240 nan 0.000 0.497 388 Q N 0.181 120.024 119.800 0.072 0.000 2.320 388 Q HA 0.616 4.956 4.340 -0.001 0.000 0.272 388 Q C -1.888 174.144 176.000 0.054 0.000 1.023 388 Q CA -0.921 54.927 55.803 0.076 0.000 0.855 388 Q CB 2.061 30.868 28.738 0.115 0.000 1.367 388 Q HN 1.140 nan 8.270 nan 0.000 0.406 389 A N 4.225 127.074 122.820 0.048 0.000 2.290 389 A HA 0.732 5.052 4.320 -0.001 0.000 0.310 389 A C -1.179 176.449 177.584 0.072 0.000 1.202 389 A CA -0.431 51.634 52.037 0.047 0.000 0.837 389 A CB 0.406 19.423 19.000 0.028 0.000 1.139 389 A HN 0.670 nan 8.150 nan 0.000 0.509 390 L N 1.796 123.081 121.223 0.103 0.000 2.333 390 L HA 0.408 4.747 4.340 -0.001 0.000 0.269 390 L C 0.037 176.997 176.870 0.150 0.000 1.010 390 L CA -0.541 54.404 54.840 0.174 0.000 0.818 390 L CB 1.981 44.208 42.059 0.281 0.000 1.306 390 L HN 0.749 nan 8.230 nan 0.000 0.430 391 N N 0.394 119.176 118.700 0.138 0.000 2.500 391 N HA 0.232 4.971 4.740 -0.001 0.000 0.236 391 N C -0.265 175.137 175.510 -0.180 0.000 1.022 391 N CA -0.301 52.747 53.050 -0.002 0.000 0.935 391 N CB 1.027 39.500 38.487 -0.024 0.000 1.147 391 N HN 0.679 nan 8.380 nan 0.000 0.512 392 T N -0.546 113.899 114.554 -0.181 0.000 2.788 392 T HA 0.066 4.415 4.350 -0.001 0.000 0.287 392 T C 1.319 175.808 174.700 -0.351 0.000 1.007 392 T CA -0.253 61.633 62.100 -0.357 0.000 1.005 392 T CB 1.087 69.878 68.868 -0.128 0.000 1.012 392 T HN 0.433 nan 8.240 nan 0.000 0.530 393 K N 0.071 120.254 120.400 -0.362 0.000 2.281 393 K HA -0.120 4.200 4.320 -0.001 0.000 0.203 393 K C 1.137 177.651 176.600 -0.143 0.000 1.046 393 K CA 1.622 57.769 56.287 -0.233 0.000 0.938 393 K CB -0.187 32.210 32.500 -0.172 0.000 0.737 393 K HN 0.612 nan 8.250 nan 0.000 0.458 394 D N -0.026 120.302 120.400 -0.120 0.000 2.363 394 D HA -0.004 4.635 4.640 -0.001 0.000 0.226 394 D C 0.652 176.909 176.300 -0.072 0.000 1.020 394 D CA 1.011 54.964 54.000 -0.079 0.000 0.892 394 D CB 0.168 40.933 40.800 -0.059 0.000 0.900 394 D HN 0.475 nan 8.370 nan 0.000 0.531 395 G N 0.854 109.599 108.800 -0.092 0.000 2.295 395 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.287 395 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.287 395 G C 0.193 175.060 174.900 -0.055 0.000 1.055 395 G CA 0.381 45.437 45.100 -0.074 0.000 0.922 395 G HN 0.627 nan 8.290 nan 0.000 0.503 396 A N -1.404 121.382 122.820 -0.055 0.000 2.527 396 A HA 0.909 5.228 4.320 -0.001 0.000 0.293 396 A C -0.249 177.321 177.584 -0.023 0.000 1.117 396 A CA -0.280 51.737 52.037 -0.034 0.000 0.723 396 A CB 1.925 20.907 19.000 -0.028 0.000 1.313 396 A HN 1.255 nan 8.150 nan 0.000 0.411 397 V N 1.498 121.407 119.914 -0.008 0.000 2.439 397 V HA 0.544 4.663 4.120 -0.001 0.000 0.282 397 V C 0.093 176.199 176.094 0.021 0.000 1.039 397 V CA -0.126 62.180 62.300 0.010 0.000 0.913 397 V CB 1.167 32.994 31.823 0.008 0.000 0.983 397 V HN 0.894 nan 8.190 nan 0.000 0.460 398 M N 5.666 125.294 119.600 0.047 0.000 2.243 398 M HA 0.647 5.127 4.480 -0.001 0.000 0.324 398 M C -1.577 174.753 176.300 0.049 0.000 1.031 398 M CA -0.421 54.911 55.300 0.052 0.000 0.949 398 M CB 1.759 34.411 32.600 0.088 0.000 1.615 398 M HN 0.440 nan 8.290 nan 0.000 0.430 399 V N 6.299 126.226 119.914 0.022 0.000 2.472 399 V HA 0.523 4.642 4.120 -0.001 0.000 0.290 399 V C -0.152 175.929 176.094 -0.020 0.000 1.037 399 V CA -0.451 61.853 62.300 0.007 0.000 0.908 399 V CB 1.800 33.620 31.823 -0.005 0.000 0.985 399 V HN 0.949 nan 8.190 nan 0.000 0.454 400 M N 3.055 122.628 119.600 -0.045 0.000 2.528 400 M HA 0.535 5.014 4.480 -0.001 0.000 0.321 400 M C -0.400 175.748 176.300 -0.253 0.000 1.153 400 M CA -0.209 55.000 55.300 -0.153 0.000 0.951 400 M CB 2.278 34.786 32.600 -0.154 0.000 1.705 400 M HN 0.638 nan 8.290 nan 0.000 0.451 401 S N 1.112 116.575 115.700 -0.395 0.000 2.568 401 S HA 0.758 5.227 4.470 -0.001 0.000 0.293 401 S C -1.961 172.281 174.600 -0.597 0.000 1.089 401 S CA -0.460 57.536 58.200 -0.339 0.000 0.945 401 S CB 1.008 64.133 63.200 -0.125 0.000 1.077 401 S HN 0.519 nan 8.310 nan 0.000 0.485 402 Y N 1.274 121.613 120.300 0.064 0.000 2.373 402 Y HA 0.489 5.039 4.550 -0.000 0.000 0.327 402 Y C 0.785 176.727 175.900 0.070 0.000 1.036 402 Y CA -0.801 57.337 58.100 0.064 0.000 1.265 402 Y CB 1.704 40.198 38.460 0.057 0.000 1.108 402 Y HN 0.786 nan 8.280 nan 0.000 0.471 403 G N 1.711 110.609 108.800 0.164 0.000 3.979 403 G HA2 0.031 3.991 3.960 -0.001 0.000 0.287 403 G HA3 0.031 3.991 3.960 -0.001 0.000 0.287 403 G C -0.109 174.853 174.900 0.102 0.000 1.011 403 G CA -0.395 44.782 45.100 0.128 0.000 0.818 403 G HN 0.482 nan 8.290 nan 0.000 0.470 409 S N -0.185 115.553 115.700 0.063 0.000 2.661 409 S HA 0.543 5.013 4.470 -0.001 0.000 0.285 409 S C -1.468 173.213 174.600 0.135 0.000 1.138 409 S CA -0.835 57.430 58.200 0.108 0.000 0.855 409 S CB 2.044 65.347 63.200 0.172 0.000 1.136 409 S HN -0.006 nan 8.310 nan 0.000 0.484 410 Q N 1.918 121.802 119.800 0.139 0.000 2.288 410 Q HA 0.354 4.694 4.340 -0.001 0.000 0.254 410 Q C -0.006 176.070 176.000 0.126 0.000 0.932 410 Q CA 0.141 56.016 55.803 0.119 0.000 0.902 410 Q CB 0.523 29.314 28.738 0.089 0.000 1.203 410 Q HN 0.601 nan 8.270 nan 0.000 0.415 411 E N 1.241 121.492 120.200 0.084 0.000 2.602 411 E HA 0.245 4.595 4.350 -0.001 0.000 0.255 411 E C -0.374 176.182 176.600 -0.074 0.000 1.268 411 E CA -0.512 55.881 56.400 -0.011 0.000 1.007 411 E CB 0.600 30.276 29.700 -0.041 0.000 1.208 411 E HN 0.495 nan 8.360 nan 0.000 0.584 412 H N -0.779 118.099 119.070 -0.319 0.000 2.499 412 H HA 0.387 4.942 4.556 -0.001 0.000 0.352 412 H C -0.189 175.026 175.328 -0.189 0.000 1.237 412 H CA -0.880 54.859 56.048 -0.515 0.000 1.343 412 H CB 1.428 30.734 29.762 -0.760 0.000 1.578 412 H HN 0.460 nan 8.280 nan 0.000 0.577 413 T N -2.236 112.353 114.554 0.058 0.000 2.906 413 T HA 0.379 4.728 4.350 -0.001 0.000 0.295 413 T C 0.783 175.613 174.700 0.216 0.000 1.075 413 T CA -0.819 61.352 62.100 0.118 0.000 1.005 413 T CB 1.583 70.523 68.868 0.119 0.000 1.136 413 T HN 0.686 nan 8.240 nan 0.000 0.498 414 G N 0.361 109.300 108.800 0.232 0.000 3.448 414 G HA2 0.328 4.287 3.960 -0.001 0.000 0.261 414 G HA3 0.328 4.287 3.960 -0.001 0.000 0.261 414 G C 0.416 175.451 174.900 0.225 0.000 1.173 414 G CA -0.240 45.052 45.100 0.321 0.000 0.835 414 G HN 0.873 nan 8.290 nan 0.000 0.534 415 S N 0.492 116.334 115.700 0.237 0.000 2.564 415 S HA 0.223 4.693 4.470 -0.001 0.000 0.278 415 S C 0.856 175.600 174.600 0.240 0.000 1.333 415 S CA -0.599 57.707 58.200 0.176 0.000 1.048 415 S CB 0.479 63.772 63.200 0.156 0.000 0.900 415 S HN 0.607 nan 8.310 nan 0.000 0.505 416 Q N 3.049 122.932 119.800 0.138 0.000 2.361 416 Q HA 0.386 4.726 4.340 -0.001 0.000 0.276 416 Q C -0.476 175.673 176.000 0.248 0.000 1.022 416 Q CA -0.387 55.522 55.803 0.176 0.000 0.898 416 Q CB 0.166 28.980 28.738 0.127 0.000 1.246 416 Q HN 0.544 nan 8.270 nan 0.000 0.410 417 L N -1.207 120.211 121.223 0.326 0.000 2.283 417 L HA 0.629 4.969 4.340 -0.001 0.000 0.259 417 L C -0.179 176.736 176.870 0.074 0.000 1.027 417 L CA -1.434 53.529 54.840 0.205 0.000 0.828 417 L CB 1.284 43.472 42.059 0.216 0.000 1.380 417 L HN 0.723 nan 8.230 nan 0.000 0.425 418 R N 0.880 121.383 120.500 0.006 0.000 2.698 418 R HA 0.502 4.841 4.340 -0.001 0.000 0.266 418 R C -1.096 175.075 176.300 -0.216 0.000 1.026 418 R CA 0.046 56.105 56.100 -0.068 0.000 1.102 418 R CB 0.334 30.612 30.300 -0.037 0.000 0.978 418 R HN 0.888 nan 8.270 nan 0.000 0.436 419 I N 2.453 122.882 120.570 -0.236 0.000 2.610 419 I HA 0.481 4.650 4.170 -0.001 0.000 0.289 419 I C -1.693 174.327 176.117 -0.162 0.000 1.163 419 I CA -0.401 60.701 61.300 -0.329 0.000 1.044 419 I CB 1.904 39.548 38.000 -0.592 0.000 1.251 419 I HN 0.822 nan 8.210 nan 0.000 0.424 420 A N 5.488 128.233 122.820 -0.125 0.000 2.469 420 A HA 1.030 5.350 4.320 -0.001 0.000 0.299 420 A C -1.323 176.242 177.584 -0.032 0.000 1.098 420 A CA -0.125 51.880 52.037 -0.054 0.000 0.737 420 A CB 1.949 20.930 19.000 -0.032 0.000 1.312 420 A HN 1.107 nan 8.150 nan 0.000 0.414 421 A N -0.210 122.620 122.820 0.017 0.000 2.602 421 A HA 0.824 5.144 4.320 -0.001 0.000 0.290 421 A C -1.748 175.917 177.584 0.136 0.000 1.114 421 A CA -0.399 51.669 52.037 0.052 0.000 0.683 421 A CB 1.180 20.197 19.000 0.028 0.000 1.281 421 A HN 2.091 nan 8.150 nan 0.000 0.416 422 Y N -0.194 120.100 120.300 -0.009 0.000 2.442 422 Y HA 0.582 5.132 4.550 -0.001 0.000 0.330 422 Y C 0.075 175.972 175.900 -0.004 0.000 1.100 422 Y CA 0.575 58.672 58.100 -0.005 0.000 1.034 422 Y CB 1.441 39.899 38.460 -0.003 0.000 1.285 422 Y HN 2.425 nan 8.280 nan 0.000 0.440 423 G N 4.248 112.629 108.800 -0.699 0.000 2.373 423 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.634 423 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.634 423 G C -3.258 171.482 174.900 -0.266 0.000 1.267 423 G CA -1.022 43.737 45.100 -0.569 0.000 1.008 423 G HN 0.543 nan 8.290 nan 0.000 0.497 424 P HA 0.274 nan 4.420 nan 0.000 0.266 424 P C 0.381 177.687 177.300 0.010 0.000 1.195 424 P CA 0.810 63.850 63.100 -0.101 0.000 0.768 424 P CB 0.070 31.781 31.700 0.018 0.000 0.838 425 H N 0.430 119.465 119.070 -0.059 0.000 3.366 425 H HA -0.250 4.306 4.556 -0.001 0.000 0.233 425 H C 1.227 176.542 175.328 -0.023 0.000 1.102 425 H CA 1.005 57.034 56.048 -0.031 0.000 1.184 425 H CB -1.742 28.007 29.762 -0.022 0.000 1.216 425 H HN 0.571 nan 8.280 nan 0.000 0.317 426 A N 0.853 123.682 122.820 0.016 0.000 2.121 426 A HA 0.222 4.541 4.320 -0.001 0.000 0.218 426 A C 2.523 180.116 177.584 0.015 0.000 1.154 426 A CA 1.436 53.481 52.037 0.014 0.000 0.679 426 A CB -0.419 18.570 19.000 -0.020 0.000 0.795 426 A HN 0.549 nan 8.150 nan 0.000 0.458 427 A N 0.483 123.300 122.820 -0.006 0.000 2.125 427 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 427 A C 1.576 179.178 177.584 0.030 0.000 1.156 427 A CA 1.289 53.326 52.037 0.000 0.000 0.671 427 A CB -0.533 18.451 19.000 -0.027 0.000 0.794 427 A HN 0.585 nan 8.150 nan 0.000 0.459 428 N N 0.177 118.911 118.700 0.056 0.000 2.515 428 N HA -0.037 4.702 4.740 -0.001 0.000 0.191 428 N C 1.322 176.881 175.510 0.082 0.000 1.182 428 N CA 1.251 54.348 53.050 0.078 0.000 0.879 428 N CB 0.432 38.984 38.487 0.110 0.000 0.984 428 N HN 0.591 nan 8.380 nan 0.000 0.453 429 V N -3.028 116.923 119.914 0.061 0.000 3.644 429 V HA 0.199 4.319 4.120 -0.001 0.000 0.267 429 V C 0.914 177.034 176.094 0.044 0.000 1.277 429 V CA -0.072 62.260 62.300 0.053 0.000 1.096 429 V CB -0.143 31.691 31.823 0.018 0.000 0.828 429 V HN -0.229 nan 8.190 nan 0.000 0.446 430 V N 2.808 122.746 119.914 0.041 0.000 2.843 430 V HA 0.645 4.765 4.120 -0.001 0.000 0.305 430 V C 1.251 177.373 176.094 0.048 0.000 1.065 430 V CA 0.939 63.261 62.300 0.037 0.000 1.116 430 V CB -0.293 31.547 31.823 0.030 0.000 0.968 430 V HN 1.120 nan 8.190 nan 0.000 0.487 431 G N 3.068 111.896 108.800 0.046 0.000 2.782 431 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.228 431 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.228 431 G C -0.816 174.128 174.900 0.073 0.000 1.372 431 G CA -0.189 44.943 45.100 0.054 0.000 0.862 431 G HN 1.192 nan 8.290 nan 0.000 0.547 432 L N 1.540 122.810 121.223 0.078 0.000 2.360 432 L HA 0.666 5.005 4.340 -0.001 0.000 0.276 432 L C 1.186 178.128 176.870 0.120 0.000 1.121 432 L CA 1.274 56.175 54.840 0.102 0.000 0.845 432 L CB 0.583 42.693 42.059 0.086 0.000 1.143 432 L HN 1.500 nan 8.230 nan 0.000 0.452 433 T N 0.340 114.995 114.554 0.168 0.000 2.812 433 T HA 0.538 4.887 4.350 -0.001 0.000 0.294 433 T C -0.961 173.855 174.700 0.194 0.000 1.159 433 T CA -0.921 61.286 62.100 0.177 0.000 1.008 433 T CB 1.358 70.347 68.868 0.202 0.000 1.289 433 T HN 0.570 nan 8.240 nan 0.000 0.514 434 D N -0.939 119.542 120.400 0.136 0.000 2.272 434 D HA 0.319 4.959 4.640 -0.001 0.000 0.247 434 D C 1.237 177.500 176.300 -0.063 0.000 0.990 434 D CA -0.640 53.377 54.000 0.030 0.000 0.931 434 D CB 2.028 42.843 40.800 0.025 0.000 1.195 434 D HN 0.659 nan 8.370 nan 0.000 0.477 435 Q N 0.159 119.759 119.800 -0.333 0.000 2.096 435 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 435 Q C 1.579 177.582 176.000 0.005 0.000 0.982 435 Q CA 2.100 57.659 55.803 -0.406 0.000 0.850 435 Q CB -0.066 28.421 28.738 -0.419 0.000 0.901 435 Q HN 0.759 nan 8.270 nan 0.000 0.422 436 T N -1.756 112.803 114.554 0.008 0.000 2.977 436 T HA -0.145 4.204 4.350 -0.001 0.000 0.271 436 T C 1.219 176.101 174.700 0.304 0.000 1.105 436 T CA 1.236 63.408 62.100 0.121 0.000 1.116 436 T CB -0.212 68.697 68.868 0.068 0.000 0.878 436 T HN 0.246 nan 8.240 nan 0.000 0.509 437 D N 0.927 121.481 120.400 0.256 0.000 2.178 437 D HA -0.037 4.603 4.640 -0.001 0.000 0.201 437 D C 1.966 178.466 176.300 0.332 0.000 0.980 437 D CA 0.704 54.894 54.000 0.316 0.000 0.842 437 D CB -0.168 40.763 40.800 0.219 0.000 0.948 437 D HN 0.301 nan 8.370 nan 0.000 0.472 438 L N 0.492 121.899 121.223 0.307 0.000 2.079 438 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 438 L C 2.030 179.050 176.870 0.250 0.000 1.081 438 L CA 1.319 56.328 54.840 0.282 0.000 0.752 438 L CB -0.766 41.485 42.059 0.320 0.000 0.896 438 L HN -0.061 nan 8.230 nan 0.000 0.433 439 F N -0.888 119.119 119.950 0.095 0.000 2.075 439 F HA -0.281 4.246 4.527 -0.001 0.000 0.297 439 F C 2.096 177.774 175.800 -0.202 0.000 1.113 439 F CA 1.819 59.758 58.000 -0.100 0.000 1.218 439 F CB -0.575 38.242 39.000 -0.306 0.000 0.984 439 F HN 0.140 nan 8.300 nan 0.000 0.472 440 Y N 0.227 120.625 120.300 0.163 0.000 2.224 440 Y HA -0.188 4.362 4.550 -0.001 0.000 0.289 440 Y C 2.665 178.538 175.900 -0.044 0.000 1.146 440 Y CA 1.759 59.877 58.100 0.031 0.000 1.182 440 Y CB -1.417 37.115 38.460 0.120 0.000 0.983 440 Y HN 0.009 nan 8.280 nan 0.000 0.524 441 T N 0.116 114.749 114.554 0.132 0.000 2.708 441 T HA -0.214 4.136 4.350 -0.001 0.000 0.266 441 T C 1.910 176.584 174.700 -0.043 0.000 1.037 441 T CA 1.761 63.902 62.100 0.068 0.000 1.146 441 T CB -0.322 68.611 68.868 0.108 0.000 0.865 441 T HN 0.308 nan 8.240 nan 0.000 0.435 442 M N 0.392 119.944 119.600 -0.080 0.000 2.200 442 M HA 0.007 4.486 4.480 -0.001 0.000 0.265 442 M C 2.490 178.642 176.300 -0.246 0.000 1.066 442 M CA 1.141 56.365 55.300 -0.128 0.000 1.127 442 M CB -0.299 32.255 32.600 -0.076 0.000 1.379 442 M HN 0.003 nan 8.290 nan 0.000 0.420 443 K N 0.867 121.034 120.400 -0.388 0.000 2.057 443 K HA -0.109 4.211 4.320 -0.001 0.000 0.207 443 K C 1.960 178.421 176.600 -0.231 0.000 1.049 443 K CA 1.672 57.715 56.287 -0.407 0.000 0.931 443 K CB -0.131 32.040 32.500 -0.548 0.000 0.714 443 K HN 0.303 nan 8.250 nan 0.000 0.440 444 A N 0.835 123.544 122.820 -0.185 0.000 1.897 444 A HA -0.041 4.279 4.320 -0.001 0.000 0.215 444 A C 2.332 179.706 177.584 -0.350 0.000 1.181 444 A CA 1.827 53.751 52.037 -0.188 0.000 0.620 444 A CB -0.571 18.356 19.000 -0.122 0.000 0.821 444 A HN 0.370 nan 8.150 nan 0.000 0.443 445 A N -0.766 121.795 122.820 -0.431 0.000 1.902 445 A HA -0.008 4.312 4.320 -0.001 0.000 0.217 445 A C 1.923 179.353 177.584 -0.255 0.000 1.181 445 A CA 1.664 53.382 52.037 -0.532 0.000 0.623 445 A CB -0.496 18.334 19.000 -0.284 0.000 0.818 445 A HN 0.393 nan 8.150 nan 0.000 0.443 446 L N -1.049 120.068 121.223 -0.176 0.000 2.376 446 L HA 0.146 4.486 4.340 -0.001 0.000 0.219 446 L C 1.800 178.609 176.870 -0.101 0.000 1.133 446 L CA 1.345 56.118 54.840 -0.112 0.000 0.816 446 L CB -0.996 41.004 42.059 -0.100 0.000 0.933 446 L HN 0.741 nan 8.230 nan 0.000 0.449 447 G N -1.036 107.690 108.800 -0.123 0.000 2.147 447 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 447 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 447 G C 0.096 174.955 174.900 -0.069 0.000 1.005 447 G CA 0.053 45.102 45.100 -0.085 0.000 0.713 447 G HN 0.161 nan 8.290 nan 0.000 0.515 448 L N -0.411 120.757 121.223 -0.092 0.000 2.439 448 L HA 0.681 5.021 4.340 -0.001 0.000 0.269 448 L C 0.898 177.739 176.870 -0.049 0.000 1.179 448 L CA 0.234 55.027 54.840 -0.078 0.000 0.828 448 L CB 0.562 42.548 42.059 -0.122 0.000 1.106 448 L HN 0.503 nan 8.230 nan 0.000 0.467 449 K N 0.000 120.385 120.400 -0.024 0.000 2.780 449 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 449 K CB 0.000 32.510 32.500 0.017 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543