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 2g9y_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DTAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.686 174.700 -0.023 0.000 1.109 1 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 1 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 2 P HA 0.411 nan 4.420 nan 0.000 0.265 2 P C 0.339 177.645 177.300 0.011 0.000 1.193 2 P CA 0.350 63.457 63.100 0.010 0.000 0.765 2 P CB 0.777 32.482 31.700 0.008 0.000 0.823 3 E N 1.781 121.996 120.200 0.025 0.000 2.314 3 E HA 0.107 4.457 4.350 0.000 0.000 0.216 3 E C -0.336 176.280 176.600 0.028 0.000 1.048 3 E CA 0.386 56.793 56.400 0.012 0.000 1.575 3 E CB -0.094 29.599 29.700 -0.011 0.000 3.354 3 E HN 0.314 nan 8.360 nan 0.000 1.075 4 M N 4.282 123.914 119.600 0.054 0.000 2.084 4 M HA 0.381 4.861 4.480 0.000 0.000 0.351 4 M C -2.257 174.196 176.300 0.256 0.000 1.240 4 M CA -1.899 53.453 55.300 0.087 0.000 1.083 4 M CB 1.231 33.790 32.600 -0.068 0.000 1.593 4 M HN -0.025 nan 8.290 nan 0.000 0.463 5 P HA 0.175 nan 4.420 nan 0.000 0.271 5 P C -0.797 176.592 177.300 0.147 0.000 1.216 5 P CA -0.222 62.959 63.100 0.134 0.000 0.776 5 P CB 1.133 32.876 31.700 0.071 0.000 0.881 6 V N 4.512 124.417 119.914 -0.015 0.000 2.547 6 V HA 0.190 4.310 4.120 0.000 0.000 0.299 6 V C 0.839 176.925 176.094 -0.014 0.000 1.040 6 V CA -0.999 61.219 62.300 -0.136 0.000 0.913 6 V CB 1.436 33.081 31.823 -0.296 0.000 0.992 6 V HN 0.409 nan 8.190 nan 0.000 0.449 7 L N 4.304 125.551 121.223 0.041 0.000 2.597 7 L HA 0.092 4.432 4.340 0.000 0.000 0.271 7 L C 1.379 178.311 176.870 0.104 0.000 1.157 7 L CA 0.324 55.209 54.840 0.076 0.000 0.928 7 L CB 0.017 42.161 42.059 0.141 0.000 1.216 7 L HN 0.776 nan 8.230 nan 0.000 0.481 8 E N 2.056 122.260 120.200 0.007 0.000 2.152 8 E HA -0.036 4.314 4.350 0.000 0.000 0.192 8 E C 0.490 177.036 176.600 -0.090 0.000 0.983 8 E CA 0.622 57.025 56.400 0.005 0.000 0.818 8 E CB 0.242 29.927 29.700 -0.025 0.000 0.758 8 E HN 0.540 nan 8.360 nan 0.000 0.467 9 N N -0.596 117.884 118.700 -0.367 0.000 2.718 9 N HA 0.072 4.812 4.740 0.000 0.000 0.260 9 N C -1.275 173.701 175.510 -0.889 0.000 1.089 9 N CA -0.212 52.370 53.050 -0.780 0.000 1.021 9 N CB 1.065 39.342 38.487 -0.351 0.000 1.618 9 N HN -0.139 nan 8.380 nan 0.000 0.554 10 R N 1.224 120.813 120.500 -1.519 0.000 2.668 10 R HA 0.357 4.697 4.340 0.000 0.000 0.435 10 R C -0.222 175.858 176.300 -0.367 0.000 1.059 10 R CA -0.253 55.445 56.100 -0.671 0.000 1.073 10 R CB 0.573 30.674 30.300 -0.332 0.000 1.401 10 R HN 0.560 nan 8.270 nan 0.000 0.590 11 A N 0.550 123.154 122.820 -0.360 0.000 2.271 11 A HA 0.733 5.053 4.320 0.000 0.000 0.288 11 A C 0.126 177.658 177.584 -0.086 0.000 1.094 11 A CA -0.332 51.651 52.037 -0.090 0.000 0.828 11 A CB 0.547 19.529 19.000 -0.030 0.000 1.091 11 A HN 0.305 nan 8.150 nan 0.000 0.493 12 A N 0.408 123.202 122.820 -0.043 0.000 2.546 12 A HA 0.294 4.614 4.320 0.000 0.000 0.243 12 A C 0.966 178.521 177.584 -0.048 0.000 1.063 12 A CA -0.132 51.881 52.037 -0.041 0.000 0.757 12 A CB 0.080 19.064 19.000 -0.027 0.000 0.991 12 A HN 0.788 nan 8.150 nan 0.000 0.503 13 Q N 1.692 121.461 119.800 -0.051 0.000 2.172 13 Q HA 0.024 4.364 4.340 0.000 0.000 0.200 13 Q C 1.166 177.144 176.000 -0.036 0.000 0.964 13 Q CA 1.597 57.371 55.803 -0.049 0.000 0.855 13 Q CB -0.047 28.661 28.738 -0.049 0.000 0.918 13 Q HN 0.938 nan 8.270 nan 0.000 0.444 14 G N -0.290 108.492 108.800 -0.030 0.000 3.198 14 G HA2 0.082 4.042 3.960 0.000 0.000 0.166 14 G HA3 0.082 4.042 3.960 0.000 0.000 0.166 14 G C -1.396 173.491 174.900 -0.022 0.000 1.134 14 G CA -0.400 44.685 45.100 -0.025 0.000 0.941 14 G HN 0.043 nan 8.290 nan 0.000 0.639 15 D N 1.521 121.910 120.400 -0.019 0.000 2.359 15 D HA 0.122 4.762 4.640 0.000 0.000 0.250 15 D C 2.048 178.338 176.300 -0.017 0.000 1.264 15 D CA -0.484 53.506 54.000 -0.017 0.000 0.911 15 D CB 0.304 41.094 40.800 -0.015 0.000 1.056 15 D HN 0.405 nan 8.370 nan 0.000 0.499 16 I N 1.336 121.895 120.570 -0.017 0.000 2.657 16 I HA -0.184 3.986 4.170 0.000 0.000 0.261 16 I C 1.487 177.596 176.117 -0.013 0.000 1.212 16 I CA 1.299 62.590 61.300 -0.016 0.000 1.453 16 I CB -0.672 37.319 38.000 -0.016 0.000 1.092 16 I HN 0.305 nan 8.210 nan 0.000 0.452 17 T N -1.474 113.072 114.554 -0.013 0.000 3.100 17 T HA 0.516 4.866 4.350 0.000 0.000 0.253 17 T C 0.785 175.478 174.700 -0.010 0.000 1.118 17 T CA 0.155 62.248 62.100 -0.011 0.000 1.058 17 T CB -0.143 68.718 68.868 -0.011 0.000 0.953 17 T HN 0.442 nan 8.240 nan 0.000 0.515 18 A N 1.891 124.704 122.820 -0.011 0.000 2.299 18 A HA 0.760 5.080 4.320 0.000 0.000 0.332 18 A C -2.744 174.833 177.584 -0.011 0.000 1.131 18 A CA -2.242 49.789 52.037 -0.011 0.000 0.844 18 A CB 0.353 19.346 19.000 -0.012 0.000 1.251 18 A HN 0.205 nan 8.150 nan 0.000 0.486 19 P HA 0.294 nan 4.420 nan 0.000 0.267 19 P C 0.942 178.235 177.300 -0.012 0.000 1.209 19 P CA 1.824 64.918 63.100 -0.010 0.000 0.763 19 P CB 0.643 32.338 31.700 -0.009 0.000 0.816 20 G N 3.057 111.849 108.800 -0.012 0.000 2.220 20 G HA2 -0.315 3.645 3.960 0.000 0.000 0.269 20 G HA3 -0.315 3.645 3.960 0.000 0.000 0.269 20 G C 1.282 176.171 174.900 -0.018 0.000 0.977 20 G CA 0.425 45.516 45.100 -0.015 0.000 0.634 20 G HN 0.740 nan 8.290 nan 0.000 0.539 21 G N 0.124 108.914 108.800 -0.017 0.000 2.509 21 G HA2 0.313 4.273 3.960 0.000 0.000 0.218 21 G HA3 0.313 4.273 3.960 0.000 0.000 0.218 21 G C 1.527 176.415 174.900 -0.021 0.000 1.124 21 G CA 1.860 46.949 45.100 -0.019 0.000 0.776 21 G HN 1.595 nan 8.290 nan 0.000 0.547 22 A N -0.040 122.769 122.820 -0.019 0.000 2.308 22 A HA 0.405 4.725 4.320 0.000 0.000 0.217 22 A C 1.226 178.797 177.584 -0.022 0.000 1.216 22 A CA -0.494 51.531 52.037 -0.019 0.000 0.864 22 A CB 0.076 19.068 19.000 -0.014 0.000 0.902 22 A HN 0.301 nan 8.150 nan 0.000 0.499 23 R N 0.077 120.562 120.500 -0.025 0.000 2.570 23 R HA 0.207 4.547 4.340 0.000 0.000 0.277 23 R C 0.565 176.839 176.300 -0.042 0.000 1.039 23 R CA 0.105 56.188 56.100 -0.029 0.000 1.065 23 R CB 0.429 30.712 30.300 -0.028 0.000 0.964 23 R HN 0.342 nan 8.270 nan 0.000 0.428 24 R N 1.730 122.202 120.500 -0.046 0.000 2.282 24 R HA 0.194 4.534 4.340 0.000 0.000 0.195 24 R C 0.210 176.457 176.300 -0.089 0.000 0.909 24 R CA 0.232 56.288 56.100 -0.074 0.000 1.039 24 R CB 0.337 30.602 30.300 -0.058 0.000 1.015 24 R HN 0.391 nan 8.270 nan 0.000 0.513 25 L N 0.201 121.388 121.223 -0.060 0.000 2.344 25 L HA 0.309 4.649 4.340 0.000 0.000 0.272 25 L C 1.032 177.872 176.870 -0.050 0.000 1.035 25 L CA -0.294 54.513 54.840 -0.056 0.000 0.807 25 L CB 1.898 43.935 42.059 -0.036 0.000 1.237 25 L HN 0.052 nan 8.230 nan 0.000 0.442 26 T N -2.919 111.606 114.554 -0.049 0.000 3.058 26 T HA 0.485 4.835 4.350 0.000 0.000 0.278 26 T C 0.278 174.960 174.700 -0.031 0.000 0.974 26 T CA 0.101 62.177 62.100 -0.041 0.000 0.893 26 T CB 0.628 69.468 68.868 -0.047 0.000 1.138 26 T HN 0.811 nan 8.240 nan 0.000 0.529 27 G N 0.324 109.107 108.800 -0.028 0.000 2.441 27 G HA2 0.429 4.389 3.960 0.000 0.000 0.294 27 G HA3 0.429 4.389 3.960 0.000 0.000 0.294 27 G C -2.154 172.736 174.900 -0.018 0.000 1.393 27 G CA -0.846 44.242 45.100 -0.021 0.000 0.796 27 G HN 0.173 nan 8.290 nan 0.000 0.494 28 D N -0.540 119.852 120.400 -0.013 0.000 2.424 28 D HA 0.328 4.968 4.640 0.000 0.000 0.244 28 D C 1.083 177.377 176.300 -0.009 0.000 1.134 28 D CA 0.138 54.133 54.000 -0.010 0.000 0.881 28 D CB 0.903 41.699 40.800 -0.008 0.000 1.191 28 D HN 0.178 nan 8.370 nan 0.000 0.445 29 Q N 1.876 121.672 119.800 -0.006 0.000 2.282 29 Q HA 0.026 4.366 4.340 0.000 0.000 0.206 29 Q C 1.515 177.514 176.000 -0.000 0.000 0.878 29 Q CA 0.188 55.989 55.803 -0.003 0.000 0.944 29 Q CB 0.442 29.179 28.738 -0.001 0.000 1.100 29 Q HN 0.560 nan 8.270 nan 0.000 0.509 30 T N 1.145 115.698 114.554 -0.001 0.000 2.720 30 T HA -0.174 4.176 4.350 0.000 0.000 0.268 30 T C 1.848 176.547 174.700 -0.001 0.000 1.037 30 T CA 1.650 63.750 62.100 -0.001 0.000 1.144 30 T CB -0.007 68.860 68.868 -0.002 0.000 0.864 30 T HN 0.412 nan 8.240 nan 0.000 0.444 31 A N 1.343 124.161 122.820 -0.002 0.000 1.897 31 A HA 0.281 4.601 4.320 0.000 0.000 0.215 31 A C 2.677 180.261 177.584 -0.000 0.000 1.181 31 A CA 1.632 53.668 52.037 -0.003 0.000 0.620 31 A CB -1.118 17.880 19.000 -0.004 0.000 0.821 31 A HN 0.497 nan 8.150 nan 0.000 0.443 32 A N -0.691 122.131 122.820 0.002 0.000 1.908 32 A HA -0.062 4.258 4.320 0.000 0.000 0.218 32 A C 2.051 179.643 177.584 0.013 0.000 1.181 32 A CA 1.778 53.821 52.037 0.009 0.000 0.627 32 A CB -0.527 18.478 19.000 0.009 0.000 0.818 32 A HN 0.416 nan 8.150 nan 0.000 0.445 33 L N -0.488 120.741 121.223 0.009 0.000 2.093 33 L HA -0.052 4.288 4.340 0.000 0.000 0.208 33 L C 2.566 179.436 176.870 -0.000 0.000 1.085 33 L CA 1.644 56.489 54.840 0.009 0.000 0.755 33 L CB -0.609 41.455 42.059 0.008 0.000 0.904 33 L HN 0.337 nan 8.230 nan 0.000 0.435 34 R N -0.656 119.841 120.500 -0.004 0.000 2.096 34 R HA -0.138 4.202 4.340 0.000 0.000 0.235 34 R C 1.522 177.812 176.300 -0.017 0.000 1.127 34 R CA 1.327 57.421 56.100 -0.011 0.000 0.968 34 R CB -0.314 29.980 30.300 -0.010 0.000 0.861 34 R HN 0.323 nan 8.270 nan 0.000 0.440 35 D N -0.321 120.074 120.400 -0.009 0.000 2.348 35 D HA -0.029 4.611 4.640 0.000 0.000 0.216 35 D C 0.989 177.279 176.300 -0.016 0.000 0.970 35 D CA 0.934 54.927 54.000 -0.011 0.000 0.889 35 D CB 0.167 40.969 40.800 0.002 0.000 0.912 35 D HN 0.031 nan 8.370 nan 0.000 0.524 36 S N -0.434 115.258 115.700 -0.012 0.000 2.556 36 S HA 0.190 4.660 4.470 0.000 0.000 0.216 36 S C 0.733 175.292 174.600 -0.068 0.000 0.970 36 S CA -0.177 58.009 58.200 -0.024 0.000 0.912 36 S CB 0.602 63.813 63.200 0.019 0.000 0.790 36 S HN 0.160 nan 8.310 nan 0.000 0.504 37 L N 1.949 123.134 121.223 -0.063 0.000 2.276 37 L HA 0.569 4.909 4.340 0.000 0.000 0.286 37 L C -0.132 176.675 176.870 -0.106 0.000 1.024 37 L CA -0.309 54.484 54.840 -0.079 0.000 0.826 37 L CB 1.533 43.562 42.059 -0.050 0.000 1.211 37 L HN 0.015 nan 8.230 nan 0.000 0.422 38 S N 1.023 116.628 115.700 -0.157 0.000 2.572 38 S HA 0.354 4.824 4.470 0.000 0.000 0.274 38 S C -0.496 173.912 174.600 -0.320 0.000 1.150 38 S CA -0.777 57.308 58.200 -0.192 0.000 0.944 38 S CB 1.446 64.534 63.200 -0.188 0.000 1.071 38 S HN 0.698 nan 8.310 nan 0.000 0.479 39 D N 2.643 122.859 120.400 -0.306 0.000 2.463 39 D HA 0.145 4.785 4.640 0.000 0.000 0.224 39 D C 0.467 176.526 176.300 -0.401 0.000 1.174 39 D CA -0.365 53.339 54.000 -0.494 0.000 0.829 39 D CB -0.104 40.597 40.800 -0.166 0.000 0.993 39 D HN 0.670 nan 8.370 nan 0.000 0.497 40 K N -0.188 120.039 120.400 -0.287 0.000 2.180 40 K HA 0.371 4.691 4.320 0.000 0.000 0.251 40 K C -2.502 174.070 176.600 -0.046 0.000 1.014 40 K CA -1.497 54.717 56.287 -0.121 0.000 0.913 40 K CB -0.168 32.272 32.500 -0.100 0.000 1.008 40 K HN -0.191 nan 8.250 nan 0.000 0.490 41 P HA -0.004 nan 4.420 nan 0.000 0.269 41 P C -1.260 176.076 177.300 0.059 0.000 1.215 41 P CA -0.158 63.003 63.100 0.102 0.000 0.780 41 P CB 0.813 32.542 31.700 0.047 0.000 0.898 42 A N 2.648 125.516 122.820 0.080 0.000 2.249 42 A HA 0.232 4.552 4.320 0.000 0.000 0.314 42 A C 1.238 178.810 177.584 -0.019 0.000 1.290 42 A CA -0.429 51.622 52.037 0.022 0.000 0.893 42 A CB 0.052 19.079 19.000 0.044 0.000 1.165 42 A HN 0.572 nan 8.150 nan 0.000 0.530 43 K N 2.052 122.426 120.400 -0.044 0.000 2.155 43 K HA -0.029 4.291 4.320 0.000 0.000 0.203 43 K C 0.006 176.528 176.600 -0.129 0.000 1.052 43 K CA 1.037 57.292 56.287 -0.054 0.000 0.948 43 K CB 0.011 32.490 32.500 -0.036 0.000 0.728 43 K HN 0.800 nan 8.250 nan 0.000 0.448 44 N N -0.211 118.364 118.700 -0.210 0.000 2.405 44 N HA 0.383 5.123 4.740 0.000 0.000 0.285 44 N C -1.163 174.183 175.510 -0.274 0.000 1.262 44 N CA -0.531 52.238 53.050 -0.468 0.000 0.773 44 N CB 2.020 39.953 38.487 -0.924 0.000 1.490 44 N HN -0.056 nan 8.380 nan 0.000 0.486 45 I N 1.263 121.666 120.570 -0.278 0.000 2.607 45 I HA 0.430 4.600 4.170 0.000 0.000 0.290 45 I C -0.916 175.105 176.117 -0.160 0.000 1.129 45 I CA -0.533 60.708 61.300 -0.098 0.000 1.042 45 I CB 2.341 40.397 38.000 0.093 0.000 1.242 45 I HN 0.282 nan 8.210 nan 0.000 0.421 46 I N 6.752 127.266 120.570 -0.095 0.000 2.439 46 I HA 0.292 4.463 4.170 0.000 0.000 0.283 46 I C -1.082 174.956 176.117 -0.132 0.000 1.023 46 I CA -0.685 60.549 61.300 -0.110 0.000 1.100 46 I CB 2.002 40.010 38.000 0.014 0.000 1.238 46 I HN 0.252 nan 8.210 nan 0.000 0.445 47 L N 8.499 129.588 121.223 -0.223 0.000 2.280 47 L HA 0.564 4.904 4.340 0.000 0.000 0.287 47 L C -1.208 175.559 176.870 -0.173 0.000 1.023 47 L CA -0.222 54.514 54.840 -0.173 0.000 0.819 47 L CB 1.087 43.069 42.059 -0.128 0.000 1.212 47 L HN 0.408 nan 8.230 nan 0.000 0.420 48 L N 6.565 127.688 121.223 -0.167 0.000 2.287 48 L HA 0.535 4.875 4.340 0.000 0.000 0.287 48 L C -0.516 176.234 176.870 -0.200 0.000 1.022 48 L CA -0.142 54.603 54.840 -0.158 0.000 0.814 48 L CB 1.509 43.485 42.059 -0.138 0.000 1.217 48 L HN 0.418 nan 8.230 nan 0.000 0.420 49 I N 2.523 122.986 120.570 -0.179 0.000 2.378 49 I HA 0.419 4.589 4.170 0.000 0.000 0.291 49 I C 0.643 176.676 176.117 -0.140 0.000 0.992 49 I CA -0.353 60.827 61.300 -0.201 0.000 1.154 49 I CB 1.640 39.533 38.000 -0.178 0.000 1.315 49 I HN 0.645 nan 8.210 nan 0.000 0.448 50 G N 4.990 113.695 108.800 -0.159 0.000 2.547 50 G HA2 0.132 4.092 3.960 0.000 0.000 0.327 50 G HA3 0.132 4.092 3.960 0.000 0.000 0.327 50 G C -0.170 174.650 174.900 -0.134 0.000 1.118 50 G CA -0.352 44.663 45.100 -0.141 0.000 1.022 50 G HN 0.606 nan 8.290 nan 0.000 0.464 51 D N 2.213 122.560 120.400 -0.088 0.000 2.472 51 D HA 0.223 4.863 4.640 0.000 0.000 0.248 51 D C 1.538 177.755 176.300 -0.138 0.000 1.174 51 D CA 1.635 55.577 54.000 -0.098 0.000 0.883 51 D CB 0.747 41.565 40.800 0.030 0.000 1.149 51 D HN 0.779 nan 8.370 nan 0.000 0.488 52 G N 4.198 112.770 108.800 -0.380 0.000 2.166 52 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 52 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 52 G C 0.754 175.609 174.900 -0.074 0.000 0.986 52 G CA 0.497 45.482 45.100 -0.192 0.000 0.683 52 G HN 0.596 nan 8.290 nan 0.000 0.527 53 M N 2.139 121.662 119.600 -0.129 0.000 3.436 53 M HA 0.442 4.922 4.480 0.000 0.000 0.240 53 M C 1.163 177.430 176.300 -0.056 0.000 1.469 53 M CA 0.494 55.742 55.300 -0.088 0.000 1.622 53 M CB -0.722 31.806 32.600 -0.121 0.000 1.098 53 M HN 0.270 nan 8.290 nan 0.000 0.568 54 G N 1.621 110.418 108.800 -0.006 0.000 2.588 54 G HA2 0.070 4.030 3.960 0.000 0.000 0.278 54 G HA3 0.070 4.030 3.960 0.000 0.000 0.278 54 G C -0.063 174.857 174.900 0.033 0.000 1.307 54 G CA -0.434 44.686 45.100 0.033 0.000 1.016 54 G HN 0.690 nan 8.290 nan 0.000 0.503 55 D N -1.013 119.418 120.400 0.052 0.000 2.178 55 D HA -0.110 4.531 4.640 0.000 0.000 0.201 55 D C 2.510 178.840 176.300 0.050 0.000 0.980 55 D CA 1.540 55.570 54.000 0.050 0.000 0.842 55 D CB 0.177 41.011 40.800 0.056 0.000 0.948 55 D HN 0.266 nan 8.370 nan 0.000 0.472 56 S N -0.124 115.605 115.700 0.048 0.000 2.368 56 S HA -0.188 4.282 4.470 0.000 0.000 0.225 56 S C 1.762 176.382 174.600 0.034 0.000 1.030 56 S CA 1.102 59.324 58.200 0.037 0.000 0.999 56 S CB -0.067 63.150 63.200 0.027 0.000 0.844 56 S HN 0.060 nan 8.310 nan 0.000 0.459 57 E N 1.238 121.456 120.200 0.031 0.000 2.072 57 E HA 0.002 4.352 4.350 0.000 0.000 0.191 57 E C 1.940 178.570 176.600 0.049 0.000 0.985 57 E CA 1.235 57.648 56.400 0.022 0.000 0.801 57 E CB -0.359 29.339 29.700 -0.004 0.000 0.750 57 E HN 0.582 nan 8.360 nan 0.000 0.452 58 I N 0.587 121.189 120.570 0.053 0.000 2.163 58 I HA -0.307 3.863 4.170 0.000 0.000 0.243 58 I C 2.045 178.280 176.117 0.196 0.000 1.085 58 I CA 1.532 62.900 61.300 0.114 0.000 1.347 58 I CB -0.549 37.502 38.000 0.085 0.000 1.044 58 I HN 0.152 nan 8.210 nan 0.000 0.408 59 T N 0.863 115.490 114.554 0.122 0.000 2.708 59 T HA -0.167 4.183 4.350 0.000 0.000 0.266 59 T C 2.095 176.857 174.700 0.104 0.000 1.037 59 T CA 1.438 63.598 62.100 0.100 0.000 1.146 59 T CB -0.452 68.455 68.868 0.065 0.000 0.865 59 T HN 0.476 nan 8.240 nan 0.000 0.435 60 A N 1.680 124.559 122.820 0.098 0.000 1.883 60 A HA 0.061 4.381 4.320 0.000 0.000 0.217 60 A C 2.678 180.365 177.584 0.172 0.000 1.186 60 A CA 2.065 54.167 52.037 0.107 0.000 0.624 60 A CB -1.232 17.811 19.000 0.070 0.000 0.822 60 A HN 0.532 nan 8.150 nan 0.000 0.444 61 A N -0.693 122.249 122.820 0.203 0.000 1.898 61 A HA -0.144 4.176 4.320 0.000 0.000 0.216 61 A C 2.265 180.054 177.584 0.342 0.000 1.181 61 A CA 1.696 53.917 52.037 0.307 0.000 0.620 61 A CB -0.487 18.691 19.000 0.297 0.000 0.819 61 A HN 0.563 nan 8.150 nan 0.000 0.442 62 R N -0.241 120.379 120.500 0.200 0.000 2.070 62 R HA -0.165 4.175 4.340 0.000 0.000 0.233 62 R C 1.915 178.158 176.300 -0.095 0.000 1.137 62 R CA 1.716 57.660 56.100 -0.260 0.000 0.945 62 R CB -0.376 29.763 30.300 -0.268 0.000 0.845 62 R HN 0.520 nan 8.270 nan 0.000 0.430 63 N N 0.080 118.791 118.700 0.018 0.000 2.037 63 N HA -0.258 4.482 4.740 0.000 0.000 0.196 63 N C 1.554 177.099 175.510 0.058 0.000 1.034 63 N CA 1.725 54.794 53.050 0.032 0.000 0.861 63 N CB -0.755 37.773 38.487 0.068 0.000 1.039 63 N HN 0.334 nan 8.380 nan 0.000 0.427 64 Y N 0.865 121.197 120.300 0.054 0.000 2.153 64 Y HA -0.001 4.549 4.550 0.000 0.000 0.289 64 Y C 2.308 178.272 175.900 0.106 0.000 1.127 64 Y CA 1.891 60.046 58.100 0.091 0.000 1.131 64 Y CB -0.481 38.074 38.460 0.159 0.000 0.995 64 Y HN 0.081 nan 8.280 nan 0.000 0.505 65 A N -0.429 122.594 122.820 0.340 0.000 1.930 65 A HA -0.028 4.292 4.320 0.000 0.000 0.215 65 A C 1.797 179.404 177.584 0.038 0.000 1.176 65 A CA 1.625 53.834 52.037 0.287 0.000 0.632 65 A CB -0.222 19.057 19.000 0.464 0.000 0.819 65 A HN 0.498 nan 8.150 nan 0.000 0.445 66 E N -1.207 118.933 120.200 -0.099 0.000 2.511 66 E HA 0.335 4.685 4.350 0.000 0.000 0.209 66 E C 0.693 177.221 176.600 -0.121 0.000 0.986 66 E CA 0.632 56.939 56.400 -0.156 0.000 0.974 66 E CB 0.502 29.994 29.700 -0.347 0.000 1.030 66 E HN 0.708 nan 8.360 nan 0.000 0.490 67 G N 1.061 109.797 108.800 -0.106 0.000 2.690 67 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 67 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 67 G C 0.782 175.641 174.900 -0.068 0.000 1.277 67 G CA -0.198 44.854 45.100 -0.080 0.000 0.799 67 G HN 0.186 nan 8.290 nan 0.000 0.613 68 A N 0.239 123.034 122.820 -0.042 0.000 1.940 68 A HA 0.263 4.583 4.320 0.000 0.000 0.219 68 A C 2.574 180.142 177.584 -0.027 0.000 1.176 68 A CA 2.630 54.650 52.037 -0.027 0.000 0.631 68 A CB -0.517 18.475 19.000 -0.014 0.000 0.814 68 A HN 2.402 nan 8.150 nan 0.000 0.446 69 G N -0.893 107.891 108.800 -0.028 0.000 3.371 69 G HA2 0.429 4.389 3.960 0.000 0.000 0.248 69 G HA3 0.429 4.389 3.960 0.000 0.000 0.248 69 G C 0.687 175.578 174.900 -0.014 0.000 1.161 69 G CA 0.545 45.633 45.100 -0.019 0.000 0.796 69 G HN 0.715 nan 8.290 nan 0.000 0.539 70 G N -0.317 108.462 108.800 -0.036 0.000 2.516 70 G HA2 0.473 4.433 3.960 0.000 0.000 0.276 70 G HA3 0.473 4.433 3.960 0.000 0.000 0.276 70 G C -1.029 173.898 174.900 0.044 0.000 1.390 70 G CA -0.714 44.365 45.100 -0.034 0.000 1.050 70 G HN 0.349 nan 8.290 nan 0.000 0.519 71 F N -1.324 118.510 119.950 -0.193 0.000 2.623 71 F HA 0.502 5.029 4.527 0.000 0.000 0.323 71 F C -1.636 174.091 175.800 -0.122 0.000 1.158 71 F CA -1.248 56.667 58.000 -0.141 0.000 1.030 71 F CB 1.384 40.350 39.000 -0.057 0.000 1.280 71 F HN 0.268 nan 8.300 nan 0.000 0.474 72 F N 6.471 126.044 119.950 -0.628 0.000 2.434 72 F HA 0.327 4.854 4.527 0.000 0.000 0.358 72 F C 1.336 176.521 175.800 -1.023 0.000 1.136 72 F CA -0.342 57.306 58.000 -0.587 0.000 1.157 72 F CB 1.094 39.884 39.000 -0.349 0.000 1.167 72 F HN 0.538 nan 8.300 nan 0.000 0.539 73 K N 1.741 121.839 120.400 -0.503 0.000 2.362 73 K HA -0.147 4.173 4.320 0.000 0.000 0.202 73 K C 1.858 178.311 176.600 -0.245 0.000 1.045 73 K CA 1.177 57.244 56.287 -0.366 0.000 0.936 73 K CB 0.009 32.474 32.500 -0.059 0.000 0.747 73 K HN 0.848 nan 8.250 nan 0.000 0.467 74 G N 0.849 109.521 108.800 -0.214 0.000 2.687 74 G HA2 -0.019 3.941 3.960 0.000 0.000 0.222 74 G HA3 -0.019 3.941 3.960 0.000 0.000 0.222 74 G C 1.350 176.143 174.900 -0.178 0.000 1.445 74 G CA -0.253 44.746 45.100 -0.169 0.000 0.836 74 G HN 0.023 nan 8.290 nan 0.000 0.598 75 I N 1.636 122.077 120.570 -0.214 0.000 2.194 75 I HA -0.172 3.998 4.170 0.000 0.000 0.246 75 I C 1.548 177.614 176.117 -0.085 0.000 1.093 75 I CA 1.386 62.574 61.300 -0.187 0.000 1.355 75 I CB -0.073 37.730 38.000 -0.329 0.000 1.046 75 I HN 0.109 nan 8.210 nan 0.000 0.413 76 D N 0.564 120.910 120.400 -0.090 0.000 2.340 76 D HA 0.105 4.745 4.640 0.000 0.000 0.220 76 D C 1.881 178.265 176.300 0.140 0.000 1.039 76 D CA 0.591 54.600 54.000 0.015 0.000 0.866 76 D CB 0.348 41.164 40.800 0.027 0.000 0.913 76 D HN 0.308 nan 8.370 nan 0.000 0.523 77 A N 0.389 123.222 122.820 0.022 0.000 2.208 77 A HA 0.056 4.376 4.320 0.000 0.000 0.209 77 A C 0.911 178.550 177.584 0.091 0.000 1.161 77 A CA 0.015 52.152 52.037 0.166 0.000 0.782 77 A CB -0.005 19.044 19.000 0.081 0.000 0.816 77 A HN 0.059 nan 8.150 nan 0.000 0.477 78 L N 1.119 122.375 121.223 0.056 0.000 2.410 78 L HA 0.133 4.473 4.340 0.000 0.000 0.273 78 L C -1.132 175.795 176.870 0.095 0.000 1.144 78 L CA -0.898 53.985 54.840 0.071 0.000 0.863 78 L CB 0.177 42.264 42.059 0.048 0.000 1.140 78 L HN 0.183 nan 8.230 nan 0.000 0.463 79 P HA -0.047 nan 4.420 nan 0.000 0.220 79 P C 0.344 177.685 177.300 0.070 0.000 1.152 79 P CA 0.770 63.928 63.100 0.097 0.000 0.812 79 P CB 0.703 32.472 31.700 0.115 0.000 0.792 80 L N 1.192 122.455 121.223 0.066 0.000 2.265 80 L HA 0.357 4.697 4.340 0.000 0.000 0.289 80 L C 0.513 177.398 176.870 0.025 0.000 1.033 80 L CA -0.366 54.496 54.840 0.038 0.000 0.814 80 L CB 1.359 43.434 42.059 0.027 0.000 1.203 80 L HN -0.008 nan 8.230 nan 0.000 0.423 81 T N -0.262 114.304 114.554 0.020 0.000 2.906 81 T HA 0.918 5.268 4.350 0.000 0.000 0.295 81 T C -0.141 174.563 174.700 0.007 0.000 1.075 81 T CA -0.566 61.538 62.100 0.006 0.000 1.005 81 T CB 2.574 71.450 68.868 0.015 0.000 1.136 81 T HN 0.647 nan 8.240 nan 0.000 0.498 82 G N 0.220 109.016 108.800 -0.007 0.000 2.706 82 G HA2 0.608 4.568 3.960 0.000 0.000 0.307 82 G HA3 0.608 4.568 3.960 0.000 0.000 0.307 82 G C -2.116 172.794 174.900 0.016 0.000 1.307 82 G CA -0.915 44.193 45.100 0.014 0.000 0.790 82 G HN 0.754 nan 8.290 nan 0.000 0.503 83 Q N -0.584 119.253 119.800 0.061 0.000 2.347 83 Q HA 0.612 4.952 4.340 0.000 0.000 0.271 83 Q C -1.459 174.672 176.000 0.218 0.000 1.064 83 Q CA -0.767 55.103 55.803 0.111 0.000 0.800 83 Q CB 2.534 31.338 28.738 0.110 0.000 1.304 83 Q HN 0.731 nan 8.270 nan 0.000 0.438 84 Y N -1.444 118.906 120.300 0.083 0.000 2.545 84 Y HA 0.840 5.390 4.550 0.000 0.000 0.348 84 Y C -0.661 175.299 175.900 0.099 0.000 1.002 84 Y CA -1.888 56.266 58.100 0.091 0.000 1.039 84 Y CB 0.557 39.072 38.460 0.092 0.000 1.271 84 Y HN 0.558 nan 8.280 nan 0.000 0.467 85 T N 0.066 114.642 114.554 0.036 0.000 2.909 85 T HA 0.452 4.802 4.350 0.000 0.000 0.286 85 T C -0.497 173.985 174.700 -0.362 0.000 1.002 85 T CA -0.215 61.802 62.100 -0.138 0.000 1.074 85 T CB 0.607 69.512 68.868 0.062 0.000 0.984 85 T HN 0.961 nan 8.240 nan 0.000 0.495 86 H N -0.640 118.339 119.070 -0.151 0.000 2.665 86 H HA 0.312 4.868 4.556 0.000 0.000 0.248 86 H C -0.311 174.934 175.328 -0.138 0.000 1.175 86 H CA -1.233 54.673 56.048 -0.236 0.000 0.952 86 H CB -1.292 28.388 29.762 -0.138 0.000 1.883 86 H HN 0.722 nan 8.280 nan 0.000 0.623 87 Y N 0.454 120.701 120.300 -0.088 0.000 2.578 87 Y HA 0.538 5.088 4.550 0.000 0.000 0.339 87 Y C 0.433 176.316 175.900 -0.028 0.000 1.231 87 Y CA -0.743 57.336 58.100 -0.034 0.000 1.461 87 Y CB 0.399 38.810 38.460 -0.081 0.000 1.323 87 Y HN 0.316 nan 8.280 nan 0.000 0.590 88 A N 3.866 126.750 122.820 0.107 0.000 2.806 88 A HA 0.847 5.167 4.320 0.000 0.000 0.254 88 A C -0.908 176.726 177.584 0.084 0.000 1.437 88 A CA -1.076 50.979 52.037 0.029 0.000 0.903 88 A CB 0.522 19.539 19.000 0.027 0.000 1.609 88 A HN 0.817 nan 8.150 nan 0.000 0.505 89 L N 0.287 121.536 121.223 0.043 0.000 2.388 89 L HA 0.368 4.708 4.340 0.000 0.000 0.264 89 L C -0.161 176.729 176.870 0.033 0.000 0.998 89 L CA -0.834 54.027 54.840 0.034 0.000 0.817 89 L CB 1.801 43.881 42.059 0.034 0.000 1.338 89 L HN 0.798 nan 8.230 nan 0.000 0.414 90 N N 2.180 120.875 118.700 -0.009 0.000 2.470 90 N HA 0.008 4.748 4.740 0.000 0.000 0.268 90 N C 0.574 176.074 175.510 -0.017 0.000 1.136 90 N CA 0.084 53.128 53.050 -0.010 0.000 0.961 90 N CB 1.423 39.891 38.487 -0.032 0.000 1.067 90 N HN 0.672 nan 8.380 nan 0.000 0.468 91 K N 3.628 124.006 120.400 -0.037 0.000 2.103 91 K HA -0.157 4.163 4.320 0.000 0.000 0.207 91 K C 1.186 177.702 176.600 -0.140 0.000 1.048 91 K CA 1.482 57.679 56.287 -0.150 0.000 0.930 91 K CB 0.248 32.486 32.500 -0.437 0.000 0.716 91 K HN 0.504 nan 8.250 nan 0.000 0.444 92 K N -0.786 119.554 120.400 -0.100 0.000 2.098 92 K HA -0.041 4.279 4.320 0.000 0.000 0.203 92 K C 2.066 178.642 176.600 -0.040 0.000 1.051 92 K CA 1.611 57.856 56.287 -0.070 0.000 0.957 92 K CB 0.146 32.611 32.500 -0.058 0.000 0.738 92 K HN 0.310 nan 8.250 nan 0.000 0.447 93 T N -3.384 111.150 114.554 -0.034 0.000 3.051 93 T HA 0.153 4.503 4.350 0.000 0.000 0.255 93 T C 1.578 176.268 174.700 -0.017 0.000 1.085 93 T CA 0.637 62.725 62.100 -0.019 0.000 1.109 93 T CB 0.361 69.219 68.868 -0.016 0.000 0.921 93 T HN 0.301 nan 8.240 nan 0.000 0.488 94 G N 1.565 110.347 108.800 -0.029 0.000 2.179 94 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 94 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 94 G C 0.078 174.967 174.900 -0.018 0.000 0.977 94 G CA 0.401 45.487 45.100 -0.024 0.000 0.641 94 G HN 0.699 nan 8.290 nan 0.000 0.533 95 K N 0.854 121.235 120.400 -0.032 0.000 2.138 95 K HA 0.444 4.764 4.320 0.000 0.000 0.251 95 K C -2.356 174.177 176.600 -0.112 0.000 1.015 95 K CA -1.778 54.474 56.287 -0.058 0.000 0.917 95 K CB 0.481 32.951 32.500 -0.051 0.000 1.021 95 K HN 0.010 nan 8.250 nan 0.000 0.485 96 P HA -0.061 nan 4.420 nan 0.000 0.268 96 P C -1.071 175.896 177.300 -0.554 0.000 1.205 96 P CA 0.253 63.123 63.100 -0.384 0.000 0.771 96 P CB 0.423 31.688 31.700 -0.725 0.000 0.858 97 D N 2.061 122.248 120.400 -0.355 0.000 2.461 97 D HA 0.123 4.763 4.640 0.000 0.000 0.240 97 D C 0.315 176.481 176.300 -0.223 0.000 1.094 97 D CA -0.559 53.282 54.000 -0.265 0.000 0.868 97 D CB 0.282 41.047 40.800 -0.058 0.000 1.062 97 D HN 0.232 nan 8.370 nan 0.000 0.530 98 Y N 1.564 121.909 120.300 0.075 0.000 2.365 98 Y HA -0.070 4.480 4.550 0.000 0.000 0.287 98 Y C 1.043 177.018 175.900 0.125 0.000 1.162 98 Y CA 0.534 58.684 58.100 0.084 0.000 1.260 98 Y CB 0.020 38.498 38.460 0.029 0.000 0.976 98 Y HN 0.156 nan 8.280 nan 0.000 0.548 99 V N 0.267 120.304 119.914 0.205 0.000 2.380 99 V HA 0.198 4.318 4.120 0.000 0.000 0.286 99 V C 0.179 176.363 176.094 0.151 0.000 1.015 99 V CA -1.028 61.390 62.300 0.196 0.000 0.834 99 V CB 1.358 33.273 31.823 0.152 0.000 1.009 99 V HN 0.043 nan 8.190 nan 0.000 0.428 100 T N 3.432 118.105 114.554 0.199 0.000 2.882 100 T HA 0.303 4.653 4.350 0.000 0.000 0.287 100 T C -0.104 174.678 174.700 0.137 0.000 1.014 100 T CA -0.428 61.760 62.100 0.146 0.000 1.049 100 T CB 0.850 69.824 68.868 0.176 0.000 1.001 100 T HN 0.919 nan 8.240 nan 0.000 0.525 101 D N 0.944 121.401 120.400 0.094 0.000 2.529 101 D HA 0.184 4.824 4.640 0.000 0.000 0.273 101 D C 1.170 177.583 176.300 0.187 0.000 1.197 101 D CA -0.423 53.645 54.000 0.113 0.000 1.070 101 D CB 0.348 41.159 40.800 0.018 0.000 1.134 101 D HN 0.483 nan 8.370 nan 0.000 0.590 102 T N -1.434 113.278 114.554 0.264 0.000 2.904 102 T HA 0.021 4.371 4.350 0.000 0.000 0.267 102 T C 1.867 176.604 174.700 0.062 0.000 1.059 102 T CA 1.680 63.934 62.100 0.257 0.000 1.137 102 T CB -0.624 68.430 68.868 0.311 0.000 0.879 102 T HN 0.498 nan 8.240 nan 0.000 0.467 103 A N 1.162 123.986 122.820 0.006 0.000 1.877 103 A HA 0.240 4.560 4.320 0.000 0.000 0.216 103 A C 2.732 180.207 177.584 -0.181 0.000 1.186 103 A CA 1.997 53.974 52.037 -0.100 0.000 0.620 103 A CB -1.354 17.588 19.000 -0.096 0.000 0.822 103 A HN 0.653 nan 8.150 nan 0.000 0.443 104 A N 0.243 122.974 122.820 -0.149 0.000 1.898 104 A HA -0.076 4.244 4.320 0.000 0.000 0.216 104 A C 2.514 179.989 177.584 -0.182 0.000 1.181 104 A CA 2.354 54.280 52.037 -0.185 0.000 0.620 104 A CB -0.947 17.976 19.000 -0.128 0.000 0.819 104 A HN 0.914 nan 8.150 nan 0.000 0.442 105 S N 0.295 115.932 115.700 -0.104 0.000 2.368 105 S HA 0.060 4.530 4.470 0.000 0.000 0.224 105 S C 2.143 176.519 174.600 -0.373 0.000 1.029 105 S CA 1.214 59.370 58.200 -0.072 0.000 0.988 105 S CB -0.757 62.522 63.200 0.132 0.000 0.838 105 S HN 0.861 nan 8.310 nan 0.000 0.462 106 A N 1.899 124.323 122.820 -0.659 0.000 1.902 106 A HA -0.041 4.279 4.320 0.000 0.000 0.217 106 A C 2.410 179.289 177.584 -1.176 0.000 1.181 106 A CA 2.072 53.166 52.037 -1.573 0.000 0.623 106 A CB -1.705 16.797 19.000 -0.831 0.000 0.818 106 A HN 0.540 nan 8.150 nan 0.000 0.443 107 T N 0.315 114.499 114.554 -0.617 0.000 2.759 107 T HA -0.057 4.293 4.350 0.000 0.000 0.269 107 T C 2.190 176.639 174.700 -0.417 0.000 1.042 107 T CA 1.556 63.388 62.100 -0.447 0.000 1.140 107 T CB -0.454 68.223 68.868 -0.319 0.000 0.864 107 T HN 0.618 nan 8.240 nan 0.000 0.455 108 A N 1.518 124.123 122.820 -0.357 0.000 1.865 108 A HA -0.128 4.192 4.320 0.000 0.000 0.217 108 A C 2.148 179.684 177.584 -0.081 0.000 1.191 108 A CA 1.978 53.888 52.037 -0.212 0.000 0.623 108 A CB -1.152 17.768 19.000 -0.134 0.000 0.826 108 A HN 0.867 nan 8.150 nan 0.000 0.444 109 W N 1.010 122.313 121.300 0.006 0.000 2.584 109 W HA 0.058 4.718 4.660 0.000 0.000 0.264 109 W C 1.827 178.443 176.519 0.162 0.000 1.264 109 W CA 1.196 58.611 57.345 0.117 0.000 1.306 109 W CB -0.925 28.633 29.460 0.163 0.000 1.110 109 W HN 0.342 nan 8.180 nan 0.000 0.606 110 S N -0.314 115.273 115.700 -0.188 0.000 2.501 110 S HA -0.008 4.462 4.470 0.000 0.000 0.220 110 S C 1.513 176.057 174.600 -0.094 0.000 0.997 110 S CA 1.094 59.276 58.200 -0.030 0.000 0.919 110 S CB -0.840 62.200 63.200 -0.267 0.000 0.778 110 S HN 0.406 nan 8.310 nan 0.000 0.523 111 T N -4.374 109.884 114.554 -0.494 0.000 2.993 111 T HA 0.523 4.873 4.350 0.000 0.000 0.260 111 T C 1.478 175.070 174.700 -1.848 0.000 0.939 111 T CA 0.715 62.218 62.100 -0.995 0.000 0.886 111 T CB 0.114 68.698 68.868 -0.472 0.000 1.209 111 T HN 1.211 nan 8.240 nan 0.000 0.518 112 G N 1.025 109.124 108.800 -1.168 0.000 2.141 112 G HA2 -0.161 3.799 3.960 0.000 0.000 0.242 112 G HA3 -0.161 3.799 3.960 0.000 0.000 0.242 112 G C -0.098 174.636 174.900 -0.275 0.000 0.982 112 G CA 0.001 44.717 45.100 -0.640 0.000 0.662 112 G HN 0.995 nan 8.290 nan 0.000 0.527 113 V N 0.581 120.267 119.914 -0.379 0.000 2.656 113 V HA 0.596 4.716 4.120 0.000 0.000 0.307 113 V C 0.320 176.278 176.094 -0.226 0.000 1.051 113 V CA -1.686 60.432 62.300 -0.305 0.000 0.893 113 V CB 1.951 33.461 31.823 -0.523 0.000 0.999 113 V HN 0.171 nan 8.190 nan 0.000 0.426 114 K N 1.597 121.902 120.400 -0.158 0.000 2.219 114 K HA 0.637 4.957 4.320 0.000 0.000 0.258 114 K C 0.014 176.541 176.600 -0.122 0.000 1.008 114 K CA 0.093 56.293 56.287 -0.144 0.000 0.928 114 K CB 1.531 33.970 32.500 -0.101 0.000 0.983 114 K HN 0.900 nan 8.250 nan 0.000 0.484 115 T N 0.118 114.602 114.554 -0.117 0.000 2.665 115 T HA 0.406 4.756 4.350 0.000 0.000 0.303 115 T C -1.549 173.111 174.700 -0.066 0.000 1.334 115 T CA -0.750 61.289 62.100 -0.100 0.000 1.011 115 T CB 0.306 69.045 68.868 -0.216 0.000 1.573 115 T HN 0.407 nan 8.240 nan 0.000 0.492 116 Y N 0.929 121.190 120.300 -0.064 0.000 2.307 116 Y HA 0.668 5.218 4.550 0.000 0.000 0.324 116 Y C 0.461 176.338 175.900 -0.038 0.000 1.238 116 Y CA -1.364 56.706 58.100 -0.050 0.000 1.280 116 Y CB 0.029 38.459 38.460 -0.050 0.000 1.248 116 Y HN 0.358 nan 8.280 nan 0.000 0.508 117 N N 1.538 120.282 118.700 0.073 0.000 2.411 117 N HA 0.250 4.990 4.740 0.000 0.000 0.261 117 N C 1.057 176.577 175.510 0.015 0.000 1.248 117 N CA 1.448 54.506 53.050 0.012 0.000 0.885 117 N CB 0.754 39.269 38.487 0.046 0.000 1.062 117 N HN 1.115 nan 8.380 nan 0.000 0.471 118 G N 0.113 108.862 108.800 -0.085 0.000 2.238 118 G HA2 -0.198 3.762 3.960 0.000 0.000 0.217 118 G HA3 -0.198 3.762 3.960 0.000 0.000 0.217 118 G C 0.195 174.986 174.900 -0.181 0.000 0.996 118 G CA 0.085 45.151 45.100 -0.056 0.000 0.632 118 G HN 0.893 nan 8.290 nan 0.000 0.503 119 A N 0.434 122.938 122.820 -0.527 0.000 2.388 119 A HA 0.760 5.081 4.320 0.000 0.000 0.257 119 A C 0.022 177.407 177.584 -0.331 0.000 1.095 119 A CA 0.167 51.839 52.037 -0.609 0.000 0.791 119 A CB 0.511 18.733 19.000 -1.297 0.000 1.029 119 A HN 0.883 nan 8.150 nan 0.000 0.489 120 L N 2.122 123.218 121.223 -0.211 0.000 2.372 120 L HA 0.522 4.862 4.340 0.000 0.000 0.273 120 L C 1.053 177.837 176.870 -0.143 0.000 0.989 120 L CA 0.130 54.861 54.840 -0.182 0.000 0.841 120 L CB 1.632 43.602 42.059 -0.149 0.000 1.225 120 L HN 1.230 nan 8.230 nan 0.000 0.414 121 G N 2.933 111.644 108.800 -0.149 0.000 2.179 121 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 121 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 121 G C -0.153 174.861 174.900 0.189 0.000 1.010 121 G CA 0.466 45.564 45.100 -0.003 0.000 0.736 121 G HN 0.712 nan 8.290 nan 0.000 0.513 122 V N -3.169 116.780 119.914 0.058 0.000 3.114 122 V HA 0.880 5.000 4.120 0.000 0.000 0.308 122 V C -0.062 176.082 176.094 0.083 0.000 1.168 122 V CA -0.508 61.859 62.300 0.112 0.000 1.015 122 V CB 2.161 34.039 31.823 0.092 0.000 1.050 122 V HN 0.413 nan 8.190 nan 0.000 0.433 123 D N 1.868 122.381 120.400 0.189 0.000 2.539 123 D HA 0.324 4.964 4.640 0.000 0.000 0.276 123 D C 1.367 177.760 176.300 0.155 0.000 1.206 123 D CA -0.246 53.829 54.000 0.124 0.000 1.081 123 D CB 0.621 41.536 40.800 0.191 0.000 1.142 123 D HN 0.850 nan 8.370 nan 0.000 0.595 124 I N -2.965 117.629 120.570 0.040 0.000 2.700 124 I HA -0.141 4.029 4.170 0.000 0.000 0.261 124 I C 0.840 176.859 176.117 -0.164 0.000 1.219 124 I CA 1.016 62.314 61.300 -0.004 0.000 1.463 124 I CB -0.525 37.359 38.000 -0.194 0.000 1.092 124 I HN 0.231 nan 8.210 nan 0.000 0.452 125 H N 1.705 120.843 119.070 0.113 0.000 2.529 125 H HA 0.244 4.800 4.556 0.000 0.000 0.277 125 H C 0.198 175.567 175.328 0.067 0.000 1.004 125 H CA 0.258 56.342 56.048 0.059 0.000 1.167 125 H CB 0.007 29.796 29.762 0.046 0.000 1.445 125 H HN 0.537 nan 8.280 nan 0.000 0.554 126 E N 0.296 120.612 120.200 0.194 0.000 3.070 126 E HA -0.194 4.156 4.350 0.000 0.000 0.285 126 E C 0.333 176.991 176.600 0.097 0.000 0.972 126 E CA 0.389 56.889 56.400 0.166 0.000 0.915 126 E CB -0.925 28.852 29.700 0.128 0.000 1.466 126 E HN 0.390 nan 8.360 nan 0.000 0.432 127 K N 1.809 122.262 120.400 0.089 0.000 2.276 127 K HA 0.126 4.446 4.320 0.000 0.000 0.283 127 K C -0.270 176.237 176.600 -0.155 0.000 1.044 127 K CA -0.499 55.759 56.287 -0.048 0.000 0.944 127 K CB 0.716 33.169 32.500 -0.079 0.000 1.012 127 K HN -0.143 nan 8.250 nan 0.000 0.472 128 D N 2.665 122.932 120.400 -0.223 0.000 2.382 128 D HA 0.129 4.769 4.640 0.000 0.000 0.240 128 D C -0.325 175.687 176.300 -0.481 0.000 1.146 128 D CA 0.468 54.305 54.000 -0.271 0.000 0.897 128 D CB 0.501 41.063 40.800 -0.396 0.000 1.197 128 D HN 0.434 nan 8.370 nan 0.000 0.432 129 H N 0.266 119.263 119.070 -0.121 0.000 2.759 129 H HA 0.296 4.852 4.556 0.000 0.000 0.354 129 H C -2.315 172.982 175.328 -0.052 0.000 1.074 129 H CA -1.504 54.485 56.048 -0.099 0.000 1.226 129 H CB 1.837 31.531 29.762 -0.114 0.000 1.648 129 H HN 0.062 nan 8.280 nan 0.000 0.529 130 P HA -0.042 nan 4.420 nan 0.000 0.267 130 P C 0.224 177.589 177.300 0.109 0.000 1.200 130 P CA 0.169 63.318 63.100 0.082 0.000 0.772 130 P CB 0.643 32.380 31.700 0.062 0.000 0.855 131 T N -0.648 113.982 114.554 0.126 0.000 2.944 131 T HA 0.280 4.630 4.350 0.000 0.000 0.284 131 T C 1.040 175.791 174.700 0.084 0.000 1.010 131 T CA -0.608 61.540 62.100 0.079 0.000 1.025 131 T CB 0.528 69.409 68.868 0.021 0.000 1.079 131 T HN 0.165 nan 8.240 nan 0.000 0.516 132 I N 1.119 121.733 120.570 0.074 0.000 2.335 132 I HA -0.013 4.157 4.170 0.000 0.000 0.251 132 I C 1.996 177.879 176.117 -0.391 0.000 1.129 132 I CA 1.165 62.363 61.300 -0.171 0.000 1.402 132 I CB -0.552 37.249 38.000 -0.332 0.000 1.069 132 I HN 0.788 nan 8.210 nan 0.000 0.424 133 L N -0.035 120.997 121.223 -0.318 0.000 2.044 133 L HA -0.177 4.163 4.340 0.000 0.000 0.205 133 L C 2.371 179.219 176.870 -0.035 0.000 1.075 133 L CA 1.501 56.235 54.840 -0.176 0.000 0.747 133 L CB -0.466 41.620 42.059 0.045 0.000 0.903 133 L HN 0.246 nan 8.230 nan 0.000 0.435 134 E N -0.373 119.828 120.200 0.002 0.000 2.110 134 E HA -0.267 4.083 4.350 0.000 0.000 0.193 134 E C 2.166 178.777 176.600 0.019 0.000 0.988 134 E CA 1.644 58.066 56.400 0.037 0.000 0.804 134 E CB -0.193 29.551 29.700 0.073 0.000 0.745 134 E HN 0.555 nan 8.360 nan 0.000 0.458 135 M N 0.531 120.129 119.600 -0.003 0.000 2.132 135 M HA -0.120 4.360 4.480 0.000 0.000 0.263 135 M C 2.491 178.775 176.300 -0.026 0.000 1.065 135 M CA 1.387 56.679 55.300 -0.012 0.000 1.122 135 M CB -0.183 32.402 32.600 -0.025 0.000 1.365 135 M HN 0.138 nan 8.290 nan 0.000 0.411 136 A N 0.530 123.318 122.820 -0.054 0.000 1.883 136 A HA -0.204 4.116 4.320 0.000 0.000 0.217 136 A C 2.141 179.747 177.584 0.037 0.000 1.186 136 A CA 1.814 53.846 52.037 -0.009 0.000 0.624 136 A CB -0.607 18.403 19.000 0.016 0.000 0.822 136 A HN 0.393 nan 8.150 nan 0.000 0.444 137 K N -0.602 119.825 120.400 0.044 0.000 2.009 137 K HA -0.157 4.163 4.320 0.000 0.000 0.210 137 K C 2.331 178.953 176.600 0.037 0.000 1.049 137 K CA 1.294 57.612 56.287 0.052 0.000 0.929 137 K CB -0.412 32.119 32.500 0.052 0.000 0.714 137 K HN 0.449 nan 8.250 nan 0.000 0.440 138 A N 1.187 124.024 122.820 0.028 0.000 1.986 138 A HA -0.158 4.162 4.320 0.000 0.000 0.220 138 A C 2.150 179.746 177.584 0.020 0.000 1.171 138 A CA 2.006 54.057 52.037 0.023 0.000 0.640 138 A CB -0.507 18.505 19.000 0.019 0.000 0.811 138 A HN 0.393 nan 8.150 nan 0.000 0.451 139 A N -2.193 120.638 122.820 0.019 0.000 2.251 139 A HA 0.423 4.743 4.320 0.000 0.000 0.209 139 A C 1.752 179.353 177.584 0.027 0.000 1.187 139 A CA 1.155 53.203 52.037 0.018 0.000 0.823 139 A CB -0.805 18.200 19.000 0.008 0.000 0.846 139 A HN 1.900 nan 8.150 nan 0.000 0.486 140 G N -1.354 107.467 108.800 0.035 0.000 2.157 140 G HA2 -0.189 3.771 3.960 0.000 0.000 0.239 140 G HA3 -0.189 3.771 3.960 0.000 0.000 0.239 140 G C 0.062 174.998 174.900 0.060 0.000 0.982 140 G CA 0.186 45.310 45.100 0.042 0.000 0.650 140 G HN 0.411 nan 8.290 nan 0.000 0.527 141 L N 0.782 122.050 121.223 0.074 0.000 2.375 141 L HA 0.698 5.038 4.340 0.000 0.000 0.271 141 L C 1.232 178.186 176.870 0.140 0.000 1.107 141 L CA -0.381 54.528 54.840 0.114 0.000 0.806 141 L CB 1.196 43.328 42.059 0.123 0.000 1.146 141 L HN 0.303 nan 8.230 nan 0.000 0.447 142 A N 1.532 124.461 122.820 0.182 0.000 2.366 142 A HA 0.566 4.886 4.320 0.000 0.000 0.249 142 A C 0.123 177.837 177.584 0.216 0.000 1.084 142 A CA -0.104 52.027 52.037 0.157 0.000 0.794 142 A CB 0.309 19.383 19.000 0.124 0.000 1.034 142 A HN 0.760 nan 8.150 nan 0.000 0.491 143 T N -1.322 113.326 114.554 0.158 0.000 2.912 143 T HA 0.710 5.060 4.350 0.000 0.000 0.299 143 T C -0.309 174.469 174.700 0.130 0.000 1.052 143 T CA 0.004 62.234 62.100 0.215 0.000 0.996 143 T CB 1.750 70.748 68.868 0.216 0.000 1.070 143 T HN 1.507 nan 8.240 nan 0.000 0.465 144 G N 1.031 109.912 108.800 0.135 0.000 2.617 144 G HA2 0.573 4.533 3.960 0.000 0.000 0.306 144 G HA3 0.573 4.533 3.960 0.000 0.000 0.306 144 G C -1.517 173.424 174.900 0.068 0.000 1.360 144 G CA -0.805 44.318 45.100 0.039 0.000 0.983 144 G HN 0.753 nan 8.290 nan 0.000 0.496 145 N N 1.243 119.980 118.700 0.062 0.000 2.576 145 N HA 0.483 5.223 4.740 0.000 0.000 0.269 145 N C -1.131 174.407 175.510 0.046 0.000 1.058 145 N CA -0.260 52.837 53.050 0.079 0.000 0.860 145 N CB 1.889 40.440 38.487 0.106 0.000 1.249 145 N HN 0.250 nan 8.380 nan 0.000 0.525 146 V N 1.317 121.247 119.914 0.026 0.000 2.628 146 V HA 0.813 4.933 4.120 0.000 0.000 0.306 146 V C -0.138 175.971 176.094 0.025 0.000 1.045 146 V CA -0.622 61.690 62.300 0.020 0.000 0.905 146 V CB 1.641 33.455 31.823 -0.017 0.000 0.997 146 V HN 0.670 nan 8.190 nan 0.000 0.436 147 S N 1.297 117.018 115.700 0.035 0.000 2.552 147 S HA 0.363 4.833 4.470 0.000 0.000 0.272 147 S C 0.472 175.094 174.600 0.037 0.000 1.150 147 S CA 0.203 58.422 58.200 0.033 0.000 0.849 147 S CB 2.046 65.274 63.200 0.047 0.000 1.113 147 S HN 1.049 nan 8.310 nan 0.000 0.458 148 T N 0.706 115.272 114.554 0.020 0.000 3.129 148 T HA 0.550 4.900 4.350 0.000 0.000 0.251 148 T C 0.774 175.499 174.700 0.041 0.000 1.117 148 T CA 0.474 62.587 62.100 0.020 0.000 1.034 148 T CB -0.056 68.805 68.868 -0.012 0.000 0.968 148 T HN 0.881 nan 8.240 nan 0.000 0.526 149 A N 2.049 124.898 122.820 0.049 0.000 2.242 149 A HA 0.566 4.886 4.320 0.000 0.000 0.304 149 A C 0.298 177.918 177.584 0.060 0.000 1.100 149 A CA -1.001 51.072 52.037 0.061 0.000 0.860 149 A CB 0.471 19.512 19.000 0.068 0.000 1.168 149 A HN 0.630 nan 8.150 nan 0.000 0.503 150 E N 0.265 120.505 120.200 0.068 0.000 2.414 150 E HA 0.106 4.456 4.350 0.000 0.000 0.263 150 E C -0.100 176.499 176.600 -0.001 0.000 1.000 150 E CA -0.331 56.103 56.400 0.058 0.000 0.914 150 E CB 0.332 30.096 29.700 0.107 0.000 0.948 150 E HN 0.523 nan 8.360 nan 0.000 0.444 151 L N 1.818 123.041 121.223 0.001 0.000 2.349 151 L HA -0.234 4.106 4.340 0.000 0.000 0.220 151 L C 1.907 178.693 176.870 -0.139 0.000 1.130 151 L CA 1.163 55.987 54.840 -0.026 0.000 0.791 151 L CB -0.359 41.718 42.059 0.030 0.000 0.918 151 L HN 0.552 nan 8.230 nan 0.000 0.444 152 Q N -0.894 118.721 119.800 -0.308 0.000 2.451 152 Q HA -0.007 4.333 4.340 0.000 0.000 0.206 152 Q C 0.402 176.008 176.000 -0.657 0.000 0.947 152 Q CA 0.194 55.607 55.803 -0.651 0.000 0.937 152 Q CB -0.225 27.734 28.738 -1.299 0.000 1.025 152 Q HN 0.272 nan 8.270 nan 0.000 0.511 153 D N -0.477 119.730 120.400 -0.322 0.000 2.423 153 D HA 0.121 4.761 4.640 0.000 0.000 0.238 153 D C 0.984 177.253 176.300 -0.051 0.000 1.142 153 D CA 0.578 54.530 54.000 -0.080 0.000 0.884 153 D CB 0.848 41.674 40.800 0.043 0.000 1.199 153 D HN 0.129 nan 8.370 nan 0.000 0.438 154 A N 2.720 125.550 122.820 0.017 0.000 1.909 154 A HA -0.300 4.020 4.320 0.000 0.000 0.221 154 A C 2.148 179.718 177.584 -0.023 0.000 1.223 154 A CA 2.753 54.787 52.037 -0.005 0.000 0.658 154 A CB -1.235 17.786 19.000 0.036 0.000 0.831 154 A HN 0.727 nan 8.150 nan 0.000 0.462 155 T N 0.271 114.851 114.554 0.043 0.000 2.622 155 T HA -0.095 4.255 4.350 0.000 0.000 0.266 155 T C -0.050 174.699 174.700 0.082 0.000 1.047 155 T CA 1.865 64.021 62.100 0.093 0.000 1.159 155 T CB -1.190 67.795 68.868 0.195 0.000 0.863 155 T HN 0.586 nan 8.240 nan 0.000 0.422 156 P HA 0.130 nan 4.420 nan 0.000 0.222 156 P C 1.360 178.659 177.300 -0.002 0.000 1.153 156 P CA 1.076 64.210 63.100 0.056 0.000 0.798 156 P CB -0.120 31.605 31.700 0.042 0.000 0.796 157 A N 1.046 123.832 122.820 -0.057 0.000 1.930 157 A HA -0.014 4.306 4.320 0.000 0.000 0.217 157 A C 2.496 179.997 177.584 -0.137 0.000 1.175 157 A CA 1.823 53.794 52.037 -0.110 0.000 0.627 157 A CB -1.529 17.381 19.000 -0.151 0.000 0.815 157 A HN 0.213 nan 8.150 nan 0.000 0.443 158 A N -0.231 122.504 122.820 -0.143 0.000 2.032 158 A HA -0.074 4.246 4.320 0.000 0.000 0.221 158 A C 1.987 179.455 177.584 -0.193 0.000 1.165 158 A CA 1.519 53.429 52.037 -0.211 0.000 0.645 158 A CB -0.558 18.268 19.000 -0.290 0.000 0.807 158 A HN 0.509 nan 8.150 nan 0.000 0.453 159 L N -0.820 120.349 121.223 -0.090 0.000 2.492 159 L HA -0.005 4.335 4.340 0.000 0.000 0.223 159 L C 1.592 178.427 176.870 -0.058 0.000 1.132 159 L CA 0.893 55.717 54.840 -0.027 0.000 0.850 159 L CB 0.143 42.267 42.059 0.109 0.000 0.966 159 L HN 0.433 nan 8.230 nan 0.000 0.454 160 V N -5.395 114.450 119.914 -0.115 0.000 3.392 160 V HA 0.587 4.707 4.120 0.000 0.000 0.294 160 V C 0.301 176.279 176.094 -0.193 0.000 1.561 160 V CA -0.093 62.146 62.300 -0.102 0.000 1.056 160 V CB 0.176 31.984 31.823 -0.024 0.000 0.882 160 V HN 0.066 nan 8.190 nan 0.000 0.440 161 A N 0.197 122.811 122.820 -0.342 0.000 2.435 161 A HA 0.867 5.187 4.320 0.000 0.000 0.304 161 A C -1.087 176.161 177.584 -0.560 0.000 1.064 161 A CA -0.456 51.382 52.037 -0.332 0.000 0.727 161 A CB 1.157 20.048 19.000 -0.182 0.000 1.284 161 A HN 0.495 nan 8.150 nan 0.000 0.415 162 H N 1.769 120.816 119.070 -0.039 0.000 2.866 162 H HA 0.501 5.057 4.556 0.000 0.000 0.287 162 H C -0.777 174.536 175.328 -0.025 0.000 1.106 162 H CA -0.269 55.757 56.048 -0.038 0.000 1.396 162 H CB 1.098 30.840 29.762 -0.032 0.000 1.469 162 H HN 0.713 nan 8.280 nan 0.000 0.500 163 V N -0.030 119.904 119.914 0.033 0.000 3.007 163 V HA 0.358 4.478 4.120 0.000 0.000 0.311 163 V C 1.198 177.316 176.094 0.040 0.000 1.120 163 V CA -0.814 61.508 62.300 0.036 0.000 0.980 163 V CB 1.879 33.710 31.823 0.013 0.000 1.033 163 V HN 0.640 nan 8.190 nan 0.000 0.429 164 T N -1.541 113.058 114.554 0.074 0.000 3.113 164 T HA 0.159 4.509 4.350 0.000 0.000 0.263 164 T C 0.724 175.509 174.700 0.141 0.000 1.143 164 T CA 0.959 63.142 62.100 0.139 0.000 1.090 164 T CB -0.186 68.766 68.868 0.140 0.000 0.922 164 T HN 1.328 nan 8.240 nan 0.000 0.521 165 S N 0.554 116.297 115.700 0.072 0.000 2.603 165 S HA 0.358 4.828 4.470 0.000 0.000 0.274 165 S C 0.771 175.395 174.600 0.040 0.000 1.168 165 S CA -1.057 57.180 58.200 0.062 0.000 0.963 165 S CB 1.312 64.553 63.200 0.068 0.000 1.078 165 S HN 0.474 nan 8.310 nan 0.000 0.477 166 R N 3.331 123.848 120.500 0.029 0.000 2.293 166 R HA 0.023 4.363 4.340 0.000 0.000 0.219 166 R C 1.098 177.488 176.300 0.151 0.000 1.091 166 R CA 1.077 57.211 56.100 0.057 0.000 1.004 166 R CB -0.385 29.939 30.300 0.041 0.000 0.865 166 R HN 0.478 nan 8.270 nan 0.000 0.469 167 K N 0.484 120.941 120.400 0.095 0.000 2.366 167 K HA 0.054 4.374 4.320 0.000 0.000 0.198 167 K C 0.293 176.958 176.600 0.108 0.000 1.044 167 K CA 0.474 56.795 56.287 0.057 0.000 0.973 167 K CB 0.214 32.702 32.500 -0.019 0.000 0.767 167 K HN 0.158 nan 8.250 nan 0.000 0.475 168 c N 2.553 121.231 118.600 0.130 0.000 3.424 168 c HA 0.103 4.673 4.570 0.000 0.000 0.577 168 c C 1.324 175.514 174.090 0.168 0.000 1.086 168 c CA -0.822 55.572 56.329 0.110 0.000 1.153 168 c CB -2.394 40.148 42.510 0.055 0.000 1.411 168 c HN 0.345 nan 8.230 nan 0.000 0.636 169 Y N 1.820 122.087 120.300 -0.056 0.000 2.097 169 Y HA 0.036 4.587 4.550 0.000 0.000 0.282 169 Y C 1.916 177.747 175.900 -0.115 0.000 1.152 169 Y CA 1.819 59.871 58.100 -0.079 0.000 1.136 169 Y CB -0.706 37.714 38.460 -0.067 0.000 0.975 169 Y HN 0.529 nan 8.280 nan 0.000 0.498 170 G N -3.036 105.814 108.800 0.082 0.000 3.105 170 G HA2 0.376 4.336 3.960 0.000 0.000 0.277 170 G HA3 0.376 4.336 3.960 0.000 0.000 0.277 170 G C -2.156 172.736 174.900 -0.013 0.000 1.375 170 G CA -1.059 44.028 45.100 -0.022 0.000 0.962 170 G HN -0.204 nan 8.290 nan 0.000 0.541 171 P HA -0.148 nan 4.420 nan 0.000 0.216 171 P C 2.220 179.518 177.300 -0.004 0.000 1.153 171 P CA 2.140 65.234 63.100 -0.011 0.000 0.858 171 P CB 0.248 31.942 31.700 -0.009 0.000 0.789 172 S N -0.887 114.809 115.700 -0.006 0.000 2.343 172 S HA -0.200 4.270 4.470 0.000 0.000 0.219 172 S C 2.019 176.615 174.600 -0.008 0.000 1.033 172 S CA 1.665 59.861 58.200 -0.007 0.000 1.014 172 S CB -1.174 62.020 63.200 -0.011 0.000 0.915 172 S HN 0.074 nan 8.310 nan 0.000 0.435 173 A N 0.331 123.146 122.820 -0.008 0.000 1.933 173 A HA -0.050 4.270 4.320 0.000 0.000 0.218 173 A C 2.356 179.941 177.584 0.002 0.000 1.175 173 A CA 2.255 54.285 52.037 -0.012 0.000 0.628 173 A CB -1.481 17.509 19.000 -0.017 0.000 0.814 173 A HN 0.624 nan 8.150 nan 0.000 0.444 174 T N -0.047 114.513 114.554 0.011 0.000 2.737 174 T HA -0.103 4.247 4.350 0.000 0.000 0.265 174 T C 2.245 176.951 174.700 0.009 0.000 1.038 174 T CA 1.645 63.754 62.100 0.014 0.000 1.144 174 T CB -0.343 68.532 68.868 0.012 0.000 0.866 174 T HN 0.479 nan 8.240 nan 0.000 0.434 175 S N 0.893 116.596 115.700 0.005 0.000 2.383 175 S HA -0.158 4.312 4.470 0.000 0.000 0.229 175 S C 2.098 176.699 174.600 0.001 0.000 1.030 175 S CA 1.444 59.646 58.200 0.004 0.000 1.002 175 S CB -0.236 62.965 63.200 0.002 0.000 0.829 175 S HN 0.678 nan 8.310 nan 0.000 0.467 176 E N 0.367 120.566 120.200 -0.002 0.000 2.086 176 E HA -0.067 4.283 4.350 0.000 0.000 0.190 176 E C 1.561 178.160 176.600 -0.002 0.000 0.975 176 E CA 0.703 57.100 56.400 -0.005 0.000 0.813 176 E CB 0.124 29.817 29.700 -0.011 0.000 0.768 176 E HN 0.147 nan 8.360 nan 0.000 0.457 177 K N -0.359 120.041 120.400 0.001 0.000 2.276 177 K HA 0.137 4.457 4.320 0.000 0.000 0.198 177 K C 0.593 177.203 176.600 0.017 0.000 1.052 177 K CA 0.319 56.610 56.287 0.006 0.000 0.984 177 K CB 0.592 33.095 32.500 0.005 0.000 0.836 177 K HN 0.107 nan 8.250 nan 0.000 0.490 178 c N 3.553 122.164 118.600 0.019 0.000 3.094 178 c HA 0.248 4.818 4.570 0.000 0.000 0.262 178 c C -1.357 172.745 174.090 0.019 0.000 1.459 178 c CA -1.283 55.061 56.329 0.026 0.000 1.570 178 c CB 0.489 43.019 42.510 0.032 0.000 2.056 178 c HN 0.222 nan 8.230 nan 0.000 0.499 179 P HA -0.171 nan 4.420 nan 0.000 0.217 179 P C 1.536 178.843 177.300 0.012 0.000 1.148 179 P CA 2.077 65.184 63.100 0.010 0.000 0.834 179 P CB 0.196 31.900 31.700 0.006 0.000 0.783 180 G N -0.902 107.908 108.800 0.016 0.000 2.572 180 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 180 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 180 G C 1.264 176.176 174.900 0.020 0.000 1.133 180 G CA 0.321 45.430 45.100 0.016 0.000 0.791 180 G HN 0.364 nan 8.290 nan 0.000 0.538 181 N N 0.020 118.734 118.700 0.023 0.000 2.282 181 N HA 0.305 5.045 4.740 0.000 0.000 0.185 181 N C 0.990 176.513 175.510 0.021 0.000 1.099 181 N CA -0.024 53.041 53.050 0.026 0.000 0.878 181 N CB 0.496 39.001 38.487 0.031 0.000 0.993 181 N HN 0.245 nan 8.380 nan 0.000 0.481 182 A N 0.907 123.738 122.820 0.017 0.000 2.546 182 A HA -0.011 4.309 4.320 0.000 0.000 0.243 182 A C 1.254 178.848 177.584 0.017 0.000 1.063 182 A CA -0.133 51.913 52.037 0.015 0.000 0.757 182 A CB 0.095 19.102 19.000 0.011 0.000 0.991 182 A HN 0.276 nan 8.150 nan 0.000 0.503 183 L N 1.978 123.214 121.223 0.020 0.000 2.079 183 L HA -0.166 4.174 4.340 0.000 0.000 0.210 183 L C 2.596 179.478 176.870 0.021 0.000 1.081 183 L CA 2.605 57.461 54.840 0.027 0.000 0.752 183 L CB -0.425 41.657 42.059 0.038 0.000 0.896 183 L HN 0.886 nan 8.230 nan 0.000 0.433 184 E N -0.481 119.729 120.200 0.016 0.000 2.478 184 E HA -0.202 4.148 4.350 0.000 0.000 0.198 184 E C 1.142 177.746 176.600 0.007 0.000 1.046 184 E CA 0.870 57.276 56.400 0.011 0.000 0.870 184 E CB -0.249 29.456 29.700 0.009 0.000 0.818 184 E HN 0.522 nan 8.360 nan 0.000 0.527 185 K N -0.030 120.375 120.400 0.009 0.000 2.440 185 K HA 0.224 4.544 4.320 0.000 0.000 0.206 185 K C 0.532 177.136 176.600 0.006 0.000 1.025 185 K CA 0.325 56.615 56.287 0.006 0.000 1.135 185 K CB 0.802 33.306 32.500 0.006 0.000 0.856 185 K HN 0.268 nan 8.250 nan 0.000 0.502 186 G N 0.999 109.804 108.800 0.008 0.000 2.176 186 G HA2 -0.239 3.721 3.960 0.000 0.000 0.253 186 G HA3 -0.239 3.721 3.960 0.000 0.000 0.253 186 G C 0.443 175.349 174.900 0.011 0.000 0.979 186 G CA -0.125 44.979 45.100 0.008 0.000 0.641 186 G HN 0.493 nan 8.290 nan 0.000 0.530 187 G N -0.734 108.075 108.800 0.015 0.000 2.563 187 G HA2 0.522 4.482 3.960 0.000 0.000 0.283 187 G HA3 0.522 4.482 3.960 0.000 0.000 0.283 187 G C 0.857 175.773 174.900 0.026 0.000 1.309 187 G CA 0.189 45.300 45.100 0.018 0.000 1.022 187 G HN 0.278 nan 8.290 nan 0.000 0.501 188 K N -0.421 119.998 120.400 0.031 0.000 2.365 188 K HA 0.236 4.556 4.320 0.000 0.000 0.199 188 K C 1.191 177.816 176.600 0.042 0.000 1.045 188 K CA 0.800 57.112 56.287 0.041 0.000 0.962 188 K CB -0.068 32.464 32.500 0.053 0.000 0.759 188 K HN 0.925 nan 8.250 nan 0.000 0.469 189 G N 0.818 109.638 108.800 0.032 0.000 2.525 189 G HA2 -0.205 3.755 3.960 0.000 0.000 0.685 189 G HA3 -0.205 3.755 3.960 0.000 0.000 0.685 189 G C -0.260 174.643 174.900 0.006 0.000 1.290 189 G CA -0.471 44.642 45.100 0.021 0.000 0.915 189 G HN 0.206 nan 8.290 nan 0.000 0.548 190 S N -0.962 114.730 115.700 -0.013 0.000 2.617 190 S HA 0.476 4.946 4.470 0.000 0.000 0.255 190 S C 1.863 176.428 174.600 -0.058 0.000 1.318 190 S CA 0.210 58.393 58.200 -0.029 0.000 0.978 190 S CB 0.630 63.804 63.200 -0.044 0.000 0.961 190 S HN 0.949 nan 8.310 nan 0.000 0.582 191 I N 0.676 121.200 120.570 -0.076 0.000 2.226 191 I HA -0.179 3.991 4.170 0.000 0.000 0.245 191 I C 2.685 178.700 176.117 -0.170 0.000 1.100 191 I CA 1.570 62.797 61.300 -0.122 0.000 1.374 191 I CB -0.949 36.955 38.000 -0.161 0.000 1.057 191 I HN 0.727 nan 8.210 nan 0.000 0.413 192 T N -0.023 114.391 114.554 -0.233 0.000 2.777 192 T HA -0.161 4.189 4.350 0.000 0.000 0.266 192 T C 1.743 176.281 174.700 -0.270 0.000 1.040 192 T CA 1.267 63.151 62.100 -0.360 0.000 1.141 192 T CB -0.210 68.294 68.868 -0.607 0.000 0.868 192 T HN 0.397 nan 8.240 nan 0.000 0.444 193 E N 0.950 121.041 120.200 -0.182 0.000 2.106 193 E HA -0.125 4.225 4.350 0.000 0.000 0.192 193 E C 2.498 179.063 176.600 -0.058 0.000 0.984 193 E CA 0.889 57.224 56.400 -0.107 0.000 0.806 193 E CB -0.068 29.604 29.700 -0.048 0.000 0.750 193 E HN 0.545 nan 8.360 nan 0.000 0.458 194 Q N 0.412 120.184 119.800 -0.047 0.000 2.123 194 Q HA -0.089 4.251 4.340 0.000 0.000 0.199 194 Q C 2.387 178.379 176.000 -0.014 0.000 0.966 194 Q CA 0.594 56.392 55.803 -0.008 0.000 0.845 194 Q CB -0.048 28.689 28.738 -0.002 0.000 0.907 194 Q HN 0.303 nan 8.270 nan 0.000 0.439 195 L N 0.621 121.812 121.223 -0.054 0.000 2.042 195 L HA -0.212 4.128 4.340 0.000 0.000 0.210 195 L C 2.027 178.903 176.870 0.011 0.000 1.076 195 L CA 1.194 56.016 54.840 -0.031 0.000 0.749 195 L CB -0.115 41.908 42.059 -0.060 0.000 0.893 195 L HN 0.237 nan 8.230 nan 0.000 0.432 196 L N -0.123 121.081 121.223 -0.030 0.000 2.131 196 L HA -0.199 4.141 4.340 0.000 0.000 0.210 196 L C 2.286 179.225 176.870 0.114 0.000 1.092 196 L CA 0.870 55.711 54.840 0.002 0.000 0.759 196 L CB -0.691 41.298 42.059 -0.116 0.000 0.903 196 L HN 0.409 nan 8.230 nan 0.000 0.435 197 N N 0.283 119.019 118.700 0.061 0.000 2.171 197 N HA -0.098 4.642 4.740 0.000 0.000 0.184 197 N C 1.941 177.505 175.510 0.089 0.000 1.021 197 N CA 1.397 54.494 53.050 0.078 0.000 0.854 197 N CB -0.248 38.283 38.487 0.074 0.000 0.994 197 N HN 0.252 nan 8.380 nan 0.000 0.426 198 A N 1.018 123.890 122.820 0.086 0.000 1.948 198 A HA -0.152 4.168 4.320 0.000 0.000 0.220 198 A C 1.074 178.715 177.584 0.096 0.000 1.177 198 A CA 1.067 53.155 52.037 0.085 0.000 0.636 198 A CB -0.572 18.470 19.000 0.071 0.000 0.815 198 A HN 0.441 nan 8.150 nan 0.000 0.449 199 R N -1.656 118.932 120.500 0.146 0.000 3.188 199 R HA -0.174 4.166 4.340 0.000 0.000 0.247 199 R C 0.176 176.531 176.300 0.092 0.000 0.918 199 R CA 0.101 56.286 56.100 0.143 0.000 0.629 199 R CB -1.934 28.375 30.300 0.015 0.000 1.087 199 R HN 0.884 nan 8.270 nan 0.000 0.462 200 A N 0.835 123.732 122.820 0.128 0.000 2.406 200 A HA 0.080 4.400 4.320 0.000 0.000 0.243 200 A C 1.057 178.689 177.584 0.080 0.000 1.082 200 A CA 0.108 52.207 52.037 0.104 0.000 0.786 200 A CB 0.290 19.360 19.000 0.117 0.000 1.029 200 A HN 0.555 nan 8.150 nan 0.000 0.495 201 D N -0.401 120.031 120.400 0.053 0.000 2.117 201 D HA -0.020 4.620 4.640 0.000 0.000 0.198 201 D C 0.112 176.423 176.300 0.019 0.000 0.982 201 D CA 1.596 55.605 54.000 0.016 0.000 0.828 201 D CB 0.015 40.816 40.800 0.002 0.000 0.967 201 D HN 0.198 nan 8.370 nan 0.000 0.464 202 V N 0.671 120.600 119.914 0.024 0.000 2.525 202 V HA 0.308 4.428 4.120 0.000 0.000 0.299 202 V C -0.451 175.664 176.094 0.036 0.000 1.034 202 V CA -0.479 61.829 62.300 0.013 0.000 0.863 202 V CB 2.222 34.020 31.823 -0.042 0.000 0.999 202 V HN -0.119 nan 8.190 nan 0.000 0.423 203 T N 6.641 121.221 114.554 0.042 0.000 2.949 203 T HA 0.697 5.047 4.350 0.000 0.000 0.300 203 T C -0.760 173.952 174.700 0.020 0.000 0.988 203 T CA -0.342 61.780 62.100 0.037 0.000 0.993 203 T CB 0.931 69.823 68.868 0.039 0.000 0.984 203 T HN 0.381 nan 8.240 nan 0.000 0.442 204 L N 2.542 123.799 121.223 0.057 0.000 2.410 204 L HA 0.928 5.268 4.340 0.000 0.000 0.270 204 L C 0.513 177.478 176.870 0.158 0.000 0.983 204 L CA -0.657 54.272 54.840 0.147 0.000 0.822 204 L CB 2.078 44.278 42.059 0.235 0.000 1.285 204 L HN 0.908 nan 8.230 nan 0.000 0.409 205 G N 1.146 110.063 108.800 0.196 0.000 2.336 205 G HA2 0.461 4.421 3.960 0.000 0.000 0.286 205 G HA3 0.461 4.421 3.960 0.000 0.000 0.286 205 G C -0.944 174.033 174.900 0.128 0.000 1.269 205 G CA -0.024 45.181 45.100 0.175 0.000 0.873 205 G HN 0.795 nan 8.290 nan 0.000 0.494 206 G N -2.027 106.828 108.800 0.092 0.000 2.641 206 G HA2 0.633 4.593 3.960 0.000 0.000 0.239 206 G HA3 0.633 4.593 3.960 0.000 0.000 0.239 206 G C 1.045 175.971 174.900 0.043 0.000 1.402 206 G CA 0.527 45.665 45.100 0.065 0.000 1.046 206 G HN 2.381 nan 8.290 nan 0.000 0.565 207 G N -2.120 106.721 108.800 0.069 0.000 2.203 207 G HA2 0.173 4.133 3.960 0.000 0.000 0.231 207 G HA3 0.173 4.133 3.960 0.000 0.000 0.231 207 G C 0.961 175.975 174.900 0.189 0.000 1.058 207 G CA 0.896 46.068 45.100 0.119 0.000 0.781 207 G HN 1.546 nan 8.290 nan 0.000 0.496 208 A N -0.205 122.670 122.820 0.091 0.000 2.014 208 A HA 0.190 4.510 4.320 0.000 0.000 0.218 208 A C 2.145 179.842 177.584 0.190 0.000 1.163 208 A CA 2.199 54.279 52.037 0.072 0.000 0.652 208 A CB -0.269 18.695 19.000 -0.060 0.000 0.808 208 A HN 0.683 nan 8.150 nan 0.000 0.449 209 K N -0.371 120.112 120.400 0.139 0.000 2.034 209 K HA -0.213 4.107 4.320 0.000 0.000 0.214 209 K C 1.861 178.533 176.600 0.119 0.000 1.051 209 K CA 2.191 58.545 56.287 0.112 0.000 0.931 209 K CB -0.440 32.115 32.500 0.092 0.000 0.715 209 K HN 0.425 nan 8.250 nan 0.000 0.446 210 T N 0.503 115.133 114.554 0.127 0.000 2.833 210 T HA -0.100 4.250 4.350 0.000 0.000 0.269 210 T C 1.286 175.950 174.700 -0.061 0.000 1.054 210 T CA 1.195 63.306 62.100 0.018 0.000 1.135 210 T CB -0.274 68.568 68.868 -0.042 0.000 0.869 210 T HN 0.189 nan 8.240 nan 0.000 0.466 211 F N 1.370 121.296 119.950 -0.040 0.000 2.664 211 F HA 0.152 4.679 4.527 0.000 0.000 0.297 211 F C 2.266 178.039 175.800 -0.044 0.000 1.164 211 F CA 0.130 58.092 58.000 -0.064 0.000 1.472 211 F CB -0.462 38.478 39.000 -0.100 0.000 1.108 211 F HN 0.156 nan 8.300 nan 0.000 0.596 212 A N -0.797 122.090 122.820 0.112 0.000 2.072 212 A HA -0.005 4.315 4.320 0.000 0.000 0.216 212 A C 1.108 178.712 177.584 0.034 0.000 1.156 212 A CA 0.096 52.172 52.037 0.065 0.000 0.701 212 A CB -0.376 18.655 19.000 0.052 0.000 0.816 212 A HN 0.273 nan 8.150 nan 0.000 0.458 213 E N 0.748 120.954 120.200 0.011 0.000 2.408 213 E HA 0.294 4.644 4.350 0.000 0.000 0.259 213 E C -0.016 176.586 176.600 0.002 0.000 1.110 213 E CA 0.479 56.878 56.400 -0.002 0.000 0.929 213 E CB 0.467 30.154 29.700 -0.022 0.000 0.971 213 E HN 0.456 nan 8.360 nan 0.000 0.438 214 T N -1.774 112.786 114.554 0.011 0.000 2.888 214 T HA 0.615 4.965 4.350 0.000 0.000 0.284 214 T C -0.115 174.601 174.700 0.028 0.000 1.017 214 T CA -1.111 61.004 62.100 0.026 0.000 1.022 214 T CB 1.643 70.530 68.868 0.033 0.000 1.013 214 T HN 0.491 nan 8.240 nan 0.000 0.465 215 A N 1.965 124.816 122.820 0.052 0.000 2.462 215 A HA 0.470 4.790 4.320 0.000 0.000 0.243 215 A C 1.532 179.146 177.584 0.050 0.000 1.076 215 A CA -0.010 52.063 52.037 0.061 0.000 0.773 215 A CB -0.145 18.927 19.000 0.120 0.000 1.010 215 A HN 1.182 nan 8.150 nan 0.000 0.493 216 T N -1.203 113.374 114.554 0.038 0.000 3.081 216 T HA 0.532 4.882 4.350 0.000 0.000 0.250 216 T C 0.525 175.240 174.700 0.025 0.000 1.100 216 T CA 0.824 62.940 62.100 0.026 0.000 1.038 216 T CB -0.283 68.596 68.868 0.018 0.000 0.962 216 T HN 1.838 nan 8.240 nan 0.000 0.516 217 A N -0.613 122.229 122.820 0.036 0.000 2.483 217 A HA 0.789 5.109 4.320 0.000 0.000 0.306 217 A C 0.333 177.938 177.584 0.035 0.000 1.137 217 A CA -0.222 51.829 52.037 0.024 0.000 0.626 217 A CB 0.428 19.438 19.000 0.017 0.000 1.352 217 A HN 1.535 nan 8.150 nan 0.000 0.508 218 G N -0.795 108.005 108.800 0.000 0.000 2.782 218 G HA2 -0.041 3.919 3.960 0.000 0.000 0.228 218 G HA3 -0.041 3.919 3.960 0.000 0.000 0.228 218 G C 0.539 175.351 174.900 -0.146 0.000 1.372 218 G CA 0.861 45.943 45.100 -0.030 0.000 0.862 218 G HN 1.421 nan 8.290 nan 0.000 0.547 219 E N -0.915 119.058 120.200 -0.379 0.000 2.160 219 E HA -0.108 4.242 4.350 0.000 0.000 0.195 219 E C 1.023 177.174 176.600 -0.747 0.000 0.991 219 E CA 1.736 57.687 56.400 -0.749 0.000 0.810 219 E CB -0.069 28.775 29.700 -1.426 0.000 0.742 219 E HN 0.538 nan 8.360 nan 0.000 0.466 220 W N 1.810 123.119 121.300 0.015 0.000 3.015 220 W HA 0.213 4.873 4.660 0.000 0.000 0.429 220 W C 0.218 176.743 176.519 0.010 0.000 0.976 220 W CA -0.652 56.703 57.345 0.016 0.000 2.086 220 W CB -0.472 29.002 29.460 0.023 0.000 1.125 220 W HN 0.133 nan 8.180 nan 0.000 0.721 221 Q N 0.328 120.183 119.800 0.092 0.000 2.315 221 Q HA 0.266 4.606 4.340 0.000 0.000 0.289 221 Q C 1.435 177.474 176.000 0.065 0.000 1.044 221 Q CA 1.965 57.809 55.803 0.068 0.000 0.920 221 Q CB 0.585 29.334 28.738 0.018 0.000 1.214 221 Q HN 0.490 nan 8.270 nan 0.000 0.392 222 G N 3.279 112.117 108.800 0.062 0.000 2.253 222 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 222 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 222 G C -0.213 174.726 174.900 0.064 0.000 0.998 222 G CA 0.320 45.451 45.100 0.051 0.000 0.621 222 G HN 0.559 nan 8.290 nan 0.000 0.524 223 K N 1.502 121.960 120.400 0.098 0.000 2.098 223 K HA 0.556 4.876 4.320 0.000 0.000 0.258 223 K C 0.895 177.546 176.600 0.084 0.000 0.973 223 K CA 0.051 56.400 56.287 0.103 0.000 0.898 223 K CB 1.139 33.736 32.500 0.160 0.000 1.057 223 K HN 0.324 nan 8.250 nan 0.000 0.447 224 T N -1.127 113.465 114.554 0.063 0.000 2.860 224 T HA 0.110 4.460 4.350 0.000 0.000 0.299 224 T C 1.465 176.191 174.700 0.043 0.000 1.045 224 T CA -0.501 61.628 62.100 0.048 0.000 1.071 224 T CB 0.356 69.254 68.868 0.049 0.000 0.985 224 T HN 0.462 nan 8.240 nan 0.000 0.537 225 L N 0.184 121.421 121.223 0.024 0.000 2.362 225 L HA -0.009 4.331 4.340 0.000 0.000 0.219 225 L C 3.085 180.022 176.870 0.111 0.000 1.134 225 L CA 1.018 55.854 54.840 -0.006 0.000 0.807 225 L CB -0.537 41.420 42.059 -0.170 0.000 0.927 225 L HN 0.765 nan 8.230 nan 0.000 0.447 226 R N 0.541 121.129 120.500 0.145 0.000 2.075 226 R HA -0.131 4.209 4.340 0.000 0.000 0.226 226 R C 2.079 178.384 176.300 0.008 0.000 1.114 226 R CA 1.182 57.335 56.100 0.088 0.000 0.972 226 R CB 0.061 30.388 30.300 0.045 0.000 0.869 226 R HN 0.356 nan 8.270 nan 0.000 0.437 227 E N 0.238 120.451 120.200 0.021 0.000 2.110 227 E HA -0.276 4.074 4.350 0.000 0.000 0.193 227 E C 2.012 178.605 176.600 -0.010 0.000 0.988 227 E CA 1.403 57.816 56.400 0.022 0.000 0.804 227 E CB -0.020 29.712 29.700 0.054 0.000 0.745 227 E HN 0.398 nan 8.360 nan 0.000 0.458 228 Q N 0.659 120.419 119.800 -0.066 0.000 2.061 228 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 228 Q C 2.167 177.981 176.000 -0.310 0.000 0.984 228 Q CA 1.638 57.254 55.803 -0.311 0.000 0.846 228 Q CB -0.173 28.337 28.738 -0.379 0.000 0.902 228 Q HN 0.248 nan 8.270 nan 0.000 0.421 229 A N 0.487 123.205 122.820 -0.170 0.000 1.883 229 A HA -0.292 4.028 4.320 0.000 0.000 0.217 229 A C 2.017 179.630 177.584 0.048 0.000 1.186 229 A CA 1.863 53.839 52.037 -0.102 0.000 0.624 229 A CB -0.858 17.990 19.000 -0.253 0.000 0.822 229 A HN 0.544 nan 8.150 nan 0.000 0.444 230 Q N -0.220 119.576 119.800 -0.006 0.000 2.084 230 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 230 Q C 2.014 178.036 176.000 0.037 0.000 0.978 230 Q CA 2.252 58.068 55.803 0.022 0.000 0.844 230 Q CB -0.607 28.134 28.738 0.006 0.000 0.898 230 Q HN 0.560 nan 8.270 nan 0.000 0.426 231 A N 0.163 122.999 122.820 0.027 0.000 2.015 231 A HA -0.095 4.225 4.320 0.000 0.000 0.219 231 A C 1.690 179.324 177.584 0.083 0.000 1.163 231 A CA 1.171 53.258 52.037 0.084 0.000 0.646 231 A CB -0.306 18.800 19.000 0.176 0.000 0.806 231 A HN 0.352 nan 8.150 nan 0.000 0.448 232 R N -1.140 119.359 120.500 -0.001 0.000 2.391 232 R HA 0.245 4.585 4.340 0.000 0.000 0.249 232 R C 1.076 177.361 176.300 -0.025 0.000 0.957 232 R CA 0.459 56.557 56.100 -0.003 0.000 1.093 232 R CB -0.122 30.110 30.300 -0.114 0.000 1.156 232 R HN 0.623 nan 8.270 nan 0.000 0.526 233 G N 0.212 109.013 108.800 0.002 0.000 2.143 233 G HA2 -0.321 3.639 3.960 0.000 0.000 0.249 233 G HA3 -0.321 3.639 3.960 0.000 0.000 0.249 233 G C -0.187 174.666 174.900 -0.078 0.000 0.981 233 G CA -0.256 44.816 45.100 -0.046 0.000 0.665 233 G HN 0.309 nan 8.290 nan 0.000 0.528 234 Y N 1.232 121.495 120.300 -0.061 0.000 2.397 234 Y HA 0.416 4.966 4.550 0.000 0.000 0.335 234 Y C 1.267 177.125 175.900 -0.070 0.000 1.213 234 Y CA 0.475 58.533 58.100 -0.070 0.000 1.391 234 Y CB 0.733 39.139 38.460 -0.091 0.000 1.293 234 Y HN 0.436 nan 8.280 nan 0.000 0.557 235 Q N 3.484 123.346 119.800 0.104 0.000 2.368 235 Q HA 0.504 4.844 4.340 0.000 0.000 0.256 235 Q C -1.637 174.364 176.000 0.002 0.000 0.980 235 Q CA -0.514 55.307 55.803 0.030 0.000 0.887 235 Q CB 0.884 29.625 28.738 0.005 0.000 1.221 235 Q HN 0.622 nan 8.270 nan 0.000 0.458 236 L N 3.628 124.823 121.223 -0.046 0.000 2.292 236 L HA 0.545 4.885 4.340 0.000 0.000 0.284 236 L C -0.053 176.738 176.870 -0.131 0.000 1.065 236 L CA -1.038 53.724 54.840 -0.131 0.000 0.806 236 L CB 1.399 43.358 42.059 -0.166 0.000 1.175 236 L HN 0.600 nan 8.230 nan 0.000 0.431 237 V N -0.249 119.550 119.914 -0.192 0.000 2.769 237 V HA 0.665 4.785 4.120 0.000 0.000 0.312 237 V C 0.297 176.212 176.094 -0.299 0.000 1.061 237 V CA -0.180 62.028 62.300 -0.155 0.000 0.931 237 V CB 1.801 33.594 31.823 -0.050 0.000 1.010 237 V HN 0.808 nan 8.190 nan 0.000 0.433 238 S N -0.252 115.356 115.700 -0.154 0.000 2.733 238 S HA 0.364 4.834 4.470 0.000 0.000 0.247 238 S C -0.016 174.659 174.600 0.126 0.000 1.043 238 S CA 0.345 58.451 58.200 -0.156 0.000 1.066 238 S CB -0.250 62.889 63.200 -0.102 0.000 1.045 238 S HN 1.220 nan 8.310 nan 0.000 0.586 239 D N -0.477 120.098 120.400 0.292 0.000 2.692 239 D HA 0.609 5.249 4.640 0.000 0.000 0.303 239 D C 0.958 177.393 176.300 0.225 0.000 1.278 239 D CA -0.198 53.994 54.000 0.320 0.000 0.852 239 D CB 0.840 41.719 40.800 0.132 0.000 1.375 239 D HN -0.003 nan 8.370 nan 0.000 0.453 240 A N 0.301 123.143 122.820 0.038 0.000 1.883 240 A HA 0.099 4.419 4.320 0.000 0.000 0.217 240 A C 2.157 179.743 177.584 0.004 0.000 1.186 240 A CA 3.284 55.295 52.037 -0.043 0.000 0.624 240 A CB -1.364 17.589 19.000 -0.078 0.000 0.822 240 A HN 0.844 nan 8.150 nan 0.000 0.444 241 A N 0.313 123.144 122.820 0.019 0.000 1.858 241 A HA -0.118 4.202 4.320 0.000 0.000 0.216 241 A C 2.555 180.155 177.584 0.028 0.000 1.190 241 A CA 2.665 54.712 52.037 0.016 0.000 0.617 241 A CB -1.196 17.812 19.000 0.013 0.000 0.827 241 A HN 1.071 nan 8.150 nan 0.000 0.443 242 S N -0.170 115.558 115.700 0.046 0.000 2.383 242 S HA -0.179 4.291 4.470 0.000 0.000 0.229 242 S C 1.854 176.489 174.600 0.057 0.000 1.030 242 S CA 1.544 59.769 58.200 0.043 0.000 1.002 242 S CB -0.707 62.516 63.200 0.038 0.000 0.829 242 S HN 0.522 nan 8.310 nan 0.000 0.467 243 L N 2.954 124.240 121.223 0.105 0.000 2.056 243 L HA -0.011 4.329 4.340 0.000 0.000 0.207 243 L C 2.260 179.154 176.870 0.039 0.000 1.078 243 L CA 2.086 56.994 54.840 0.113 0.000 0.749 243 L CB -1.289 40.874 42.059 0.172 0.000 0.901 243 L HN 0.430 nan 8.230 nan 0.000 0.433 244 N N -0.833 117.876 118.700 0.016 0.000 2.166 244 N HA -0.188 4.552 4.740 0.000 0.000 0.186 244 N C 1.677 177.186 175.510 -0.002 0.000 1.019 244 N CA 1.524 54.571 53.050 -0.005 0.000 0.856 244 N CB 0.047 38.526 38.487 -0.012 0.000 0.993 244 N HN 0.461 nan 8.380 nan 0.000 0.426 245 S N 0.218 115.921 115.700 0.005 0.000 2.399 245 S HA -0.021 4.449 4.470 0.000 0.000 0.231 245 S C 0.854 175.454 174.600 -0.001 0.000 1.022 245 S CA 0.093 58.294 58.200 0.002 0.000 0.983 245 S CB -0.042 63.160 63.200 0.004 0.000 0.803 245 S HN 0.158 nan 8.310 nan 0.000 0.480 246 V N 2.373 122.288 119.914 0.002 0.000 2.681 246 V HA -0.040 4.080 4.120 0.000 0.000 0.306 246 V C 1.444 177.531 176.094 -0.012 0.000 1.077 246 V CA 1.005 63.302 62.300 -0.004 0.000 1.224 246 V CB 0.835 32.657 31.823 -0.000 0.000 0.879 246 V HN 0.384 nan 8.190 nan 0.000 0.494 247 T N 3.291 117.837 114.554 -0.014 0.000 2.971 247 T HA 0.200 4.551 4.350 0.000 0.000 0.252 247 T C 0.317 175.004 174.700 -0.021 0.000 1.022 247 T CA 0.549 62.639 62.100 -0.016 0.000 0.980 247 T CB 0.009 68.870 68.868 -0.011 0.000 1.044 247 T HN 0.946 nan 8.240 nan 0.000 0.501 248 E N -0.289 119.897 120.200 -0.023 0.000 2.407 248 E HA 0.677 5.027 4.350 0.000 0.000 0.279 248 E C -1.631 174.950 176.600 -0.031 0.000 1.012 248 E CA -1.391 54.993 56.400 -0.028 0.000 0.800 248 E CB 1.564 31.251 29.700 -0.022 0.000 1.276 248 E HN 0.071 nan 8.360 nan 0.000 0.452 249 A N 2.083 124.880 122.820 -0.038 0.000 2.429 249 A HA 0.728 5.048 4.320 0.000 0.000 0.289 249 A C -1.409 176.151 177.584 -0.040 0.000 1.043 249 A CA -0.485 51.528 52.037 -0.039 0.000 0.722 249 A CB 0.681 19.656 19.000 -0.042 0.000 1.243 249 A HN 0.825 nan 8.150 nan 0.000 0.415 250 N N 0.632 119.305 118.700 -0.044 0.000 3.179 250 N HA 0.269 5.009 4.740 0.000 0.000 0.250 250 N C 0.262 175.734 175.510 -0.064 0.000 1.507 250 N CA -0.749 52.278 53.050 -0.040 0.000 0.883 250 N CB 0.381 38.852 38.487 -0.028 0.000 1.435 250 N HN 0.142 nan 8.380 nan 0.000 0.532 251 Q N -0.433 119.335 119.800 -0.053 0.000 2.234 251 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 251 Q C 0.969 176.908 176.000 -0.103 0.000 0.980 251 Q CA 1.845 57.602 55.803 -0.077 0.000 0.869 251 Q CB -0.350 28.363 28.738 -0.042 0.000 0.912 251 Q HN 0.639 nan 8.270 nan 0.000 0.436 252 Q N 0.157 119.912 119.800 -0.075 0.000 2.187 252 Q HA 0.035 4.375 4.340 0.000 0.000 0.199 252 Q C 0.628 176.571 176.000 -0.096 0.000 0.957 252 Q CA 0.938 56.698 55.803 -0.072 0.000 0.857 252 Q CB 0.309 29.022 28.738 -0.042 0.000 0.929 252 Q HN 0.039 nan 8.270 nan 0.000 0.453 253 K N 1.041 121.383 120.400 -0.096 0.000 2.842 253 K HA 0.234 4.554 4.320 0.000 0.000 0.176 253 K C -2.731 173.803 176.600 -0.110 0.000 1.080 253 K CA -2.075 54.154 56.287 -0.096 0.000 0.954 253 K CB 1.012 33.480 32.500 -0.053 0.000 1.203 253 K HN -0.030 nan 8.250 nan 0.000 0.611 254 P HA -0.010 nan 4.420 nan 0.000 0.271 254 P C -0.742 176.569 177.300 0.018 0.000 1.216 254 P CA -0.568 62.431 63.100 -0.168 0.000 0.771 254 P CB 0.992 32.405 31.700 -0.478 0.000 0.864 255 L N 5.178 126.437 121.223 0.059 0.000 2.276 255 L HA 0.424 4.764 4.340 0.000 0.000 0.286 255 L C -0.780 176.145 176.870 0.092 0.000 1.061 255 L CA -0.499 54.382 54.840 0.068 0.000 0.807 255 L CB 0.485 42.555 42.059 0.019 0.000 1.177 255 L HN 0.211 nan 8.230 nan 0.000 0.429 256 L N 5.527 126.763 121.223 0.022 0.000 2.377 256 L HA 0.753 5.093 4.340 0.000 0.000 0.270 256 L C -0.200 176.510 176.870 -0.267 0.000 0.991 256 L CA -0.086 54.678 54.840 -0.126 0.000 0.851 256 L CB 1.335 43.233 42.059 -0.269 0.000 1.218 256 L HN 0.652 nan 8.230 nan 0.000 0.420 257 G N 5.854 114.470 108.800 -0.306 0.000 2.335 257 G HA2 0.572 4.532 3.960 0.000 0.000 0.314 257 G HA3 0.572 4.532 3.960 0.000 0.000 0.314 257 G C -1.032 173.332 174.900 -0.895 0.000 1.129 257 G CA -0.429 44.266 45.100 -0.676 0.000 0.912 257 G HN 0.546 nan 8.290 nan 0.000 0.443 258 L N 3.120 123.755 121.223 -0.980 0.000 2.337 258 L HA 0.328 4.668 4.340 0.000 0.000 0.269 258 L C -0.129 176.356 176.870 -0.642 0.000 1.018 258 L CA -0.649 53.790 54.840 -0.670 0.000 0.876 258 L CB 0.918 42.647 42.059 -0.549 0.000 1.236 258 L HN 0.541 nan 8.230 nan 0.000 0.436 259 F N 1.476 121.381 119.950 -0.075 0.000 2.765 259 F HA 0.478 5.005 4.527 0.000 0.000 0.302 259 F C 1.097 176.877 175.800 -0.033 0.000 1.111 259 F CA -0.293 57.676 58.000 -0.051 0.000 1.359 259 F CB 0.294 39.267 39.000 -0.044 0.000 1.097 259 F HN 0.437 nan 8.300 nan 0.000 0.577 260 A N -0.565 122.301 122.820 0.075 0.000 2.599 260 A HA 0.345 4.665 4.320 0.000 0.000 0.294 260 A C 0.135 177.739 177.584 0.035 0.000 1.055 260 A CA -0.553 51.521 52.037 0.062 0.000 0.683 260 A CB 0.195 19.244 19.000 0.081 0.000 1.278 260 A HN 0.034 nan 8.150 nan 0.000 0.412 261 D N 0.545 120.967 120.400 0.037 0.000 2.104 261 D HA 0.116 4.756 4.640 0.000 0.000 0.194 261 D C 1.179 177.518 176.300 0.065 0.000 0.994 261 D CA 3.097 57.123 54.000 0.043 0.000 0.830 261 D CB 0.104 40.927 40.800 0.038 0.000 0.959 261 D HN 0.775 nan 8.370 nan 0.000 0.452 262 G N -1.203 107.637 108.800 0.066 0.000 3.407 262 G HA2 0.209 4.169 3.960 0.000 0.000 0.187 262 G HA3 0.209 4.169 3.960 0.000 0.000 0.187 262 G C -0.354 174.594 174.900 0.080 0.000 1.262 262 G CA -0.512 44.639 45.100 0.084 0.000 0.808 262 G HN 0.067 nan 8.290 nan 0.000 0.687 263 N N 0.649 119.394 118.700 0.076 0.000 2.482 263 N HA 0.229 4.969 4.740 0.000 0.000 0.260 263 N C 0.173 175.719 175.510 0.059 0.000 1.236 263 N CA 0.170 53.261 53.050 0.069 0.000 0.938 263 N CB 0.869 39.395 38.487 0.064 0.000 1.128 263 N HN 0.261 nan 8.380 nan 0.000 0.448 264 M N 1.969 121.603 119.600 0.057 0.000 2.240 264 M HA 0.187 4.667 4.480 0.000 0.000 0.333 264 M C -1.730 174.587 176.300 0.029 0.000 1.110 264 M CA -1.267 54.062 55.300 0.049 0.000 1.173 264 M CB 0.249 32.876 32.600 0.045 0.000 1.458 264 M HN 0.293 nan 8.290 nan 0.000 0.458 265 P HA 0.077 nan 4.420 nan 0.000 0.266 265 P C -0.700 176.604 177.300 0.007 0.000 1.195 265 P CA -0.304 62.808 63.100 0.020 0.000 0.768 265 P CB 0.129 31.842 31.700 0.022 0.000 0.838 266 V N 1.610 121.530 119.914 0.011 0.000 3.133 266 V HA 0.248 4.368 4.120 0.000 0.000 0.305 266 V C 1.949 178.048 176.094 0.009 0.000 1.084 266 V CA -0.374 61.923 62.300 -0.006 0.000 1.089 266 V CB 0.435 32.259 31.823 0.002 0.000 1.073 266 V HN 0.587 nan 8.190 nan 0.000 0.477 267 R N 1.089 121.565 120.500 -0.039 0.000 2.073 267 R HA 0.061 4.402 4.340 0.000 0.000 0.229 267 R C -0.031 176.425 176.300 0.259 0.000 1.120 267 R CA 0.879 56.977 56.100 -0.003 0.000 0.967 267 R CB 0.164 30.317 30.300 -0.244 0.000 0.862 267 R HN 0.743 nan 8.270 nan 0.000 0.436 268 W N 0.308 121.600 121.300 -0.015 0.000 2.781 268 W HA 0.470 5.130 4.660 0.000 0.000 0.345 268 W C -0.820 175.686 176.519 -0.022 0.000 1.085 268 W CA -1.053 56.282 57.345 -0.016 0.000 1.198 268 W CB 0.718 30.161 29.460 -0.028 0.000 1.423 268 W HN -0.104 nan 8.180 nan 0.000 0.532 269 L N 1.696 123.034 121.223 0.193 0.000 2.334 269 L HA 0.994 5.334 4.340 0.000 0.000 0.273 269 L C 0.518 177.421 176.870 0.054 0.000 1.013 269 L CA -0.712 54.185 54.840 0.094 0.000 0.816 269 L CB 1.813 43.905 42.059 0.055 0.000 1.278 269 L HN 0.541 nan 8.230 nan 0.000 0.431 270 G N 1.400 110.222 108.800 0.037 0.000 2.579 270 G HA2 0.504 4.464 3.960 0.000 0.000 0.292 270 G HA3 0.504 4.464 3.960 0.000 0.000 0.292 270 G C -3.182 171.725 174.900 0.012 0.000 1.484 270 G CA -0.586 44.523 45.100 0.016 0.000 0.813 270 G HN 0.300 nan 8.290 nan 0.000 0.515 271 P HA 0.273 nan 4.420 nan 0.000 0.274 271 P C -0.450 176.848 177.300 -0.002 0.000 1.246 271 P CA -0.363 62.741 63.100 0.006 0.000 0.795 271 P CB 1.411 33.118 31.700 0.012 0.000 1.006 272 K N 0.650 121.043 120.400 -0.012 0.000 2.202 272 K HA 0.427 4.747 4.320 0.000 0.000 0.264 272 K C 0.063 176.651 176.600 -0.021 0.000 1.010 272 K CA -0.585 55.679 56.287 -0.038 0.000 0.940 272 K CB 0.408 32.883 32.500 -0.041 0.000 0.983 272 K HN 0.546 nan 8.250 nan 0.000 0.475 273 A N 1.946 124.738 122.820 -0.047 0.000 2.425 273 A HA 0.272 4.592 4.320 0.000 0.000 0.242 273 A C 0.017 177.625 177.584 0.040 0.000 1.077 273 A CA 0.176 52.227 52.037 0.024 0.000 0.781 273 A CB 0.163 19.204 19.000 0.068 0.000 1.020 273 A HN 0.868 nan 8.150 nan 0.000 0.494 274 T N -1.493 113.109 114.554 0.079 0.000 2.838 274 T HA 0.501 4.851 4.350 0.000 0.000 0.292 274 T C -0.513 174.274 174.700 0.145 0.000 1.113 274 T CA -0.534 61.626 62.100 0.101 0.000 1.008 274 T CB 0.655 69.575 68.868 0.086 0.000 1.259 274 T HN 0.657 nan 8.240 nan 0.000 0.520 275 Y N 1.735 122.051 120.300 0.027 0.000 2.632 275 Y HA 0.138 4.688 4.550 0.000 0.000 0.329 275 Y C 1.290 177.233 175.900 0.073 0.000 1.174 275 Y CA 0.839 58.938 58.100 -0.002 0.000 1.469 275 Y CB -0.491 37.907 38.460 -0.103 0.000 1.242 275 Y HN 0.998 nan 8.280 nan 0.000 0.540 276 H N 2.249 121.021 119.070 -0.497 0.000 2.776 276 H HA -0.224 4.332 4.556 0.000 0.000 0.300 276 H C 1.446 176.696 175.328 -0.130 0.000 1.161 276 H CA -0.033 55.795 56.048 -0.367 0.000 1.147 276 H CB -1.075 28.417 29.762 -0.450 0.000 1.366 276 H HN 1.021 nan 8.280 nan 0.000 0.397 277 G N 0.990 109.822 108.800 0.054 0.000 2.470 277 G HA2 -0.270 3.690 3.960 0.000 0.000 0.220 277 G HA3 -0.270 3.690 3.960 0.000 0.000 0.220 277 G C 1.554 176.477 174.900 0.039 0.000 1.121 277 G CA 0.852 45.987 45.100 0.057 0.000 0.766 277 G HN 0.697 nan 8.290 nan 0.000 0.553 278 N N 0.158 118.871 118.700 0.022 0.000 2.353 278 N HA 0.037 4.777 4.740 0.000 0.000 0.185 278 N C 1.405 176.904 175.510 -0.018 0.000 1.098 278 N CA 0.126 53.181 53.050 0.008 0.000 0.872 278 N CB 0.159 38.649 38.487 0.006 0.000 0.970 278 N HN 0.230 nan 8.380 nan 0.000 0.467 279 I N 1.072 121.620 120.570 -0.035 0.000 2.947 279 I HA 0.026 4.196 4.170 0.000 0.000 0.263 279 I C 1.246 177.351 176.117 -0.019 0.000 1.130 279 I CA 0.496 61.761 61.300 -0.058 0.000 1.448 279 I CB -0.623 37.290 38.000 -0.144 0.000 1.222 279 I HN -0.068 nan 8.210 nan 0.000 0.453 280 D N 1.684 122.089 120.400 0.009 0.000 2.191 280 D HA -0.000 4.640 4.640 0.000 0.000 0.221 280 D C 1.045 177.359 176.300 0.024 0.000 1.006 280 D CA 0.712 54.728 54.000 0.027 0.000 0.910 280 D CB -0.263 40.570 40.800 0.054 0.000 1.031 280 D HN 0.155 nan 8.370 nan 0.000 0.447 281 K N 1.605 122.024 120.400 0.031 0.000 2.286 281 K HA 0.127 4.447 4.320 0.000 0.000 0.256 281 K C -1.914 174.700 176.600 0.023 0.000 0.999 281 K CA -0.801 55.503 56.287 0.028 0.000 0.908 281 K CB -0.093 32.427 32.500 0.034 0.000 0.981 281 K HN 0.168 nan 8.250 nan 0.000 0.500 282 P HA 0.109 nan 4.420 nan 0.000 0.279 282 P C -1.168 176.147 177.300 0.025 0.000 1.282 282 P CA -0.465 62.646 63.100 0.019 0.000 0.788 282 P CB 0.548 32.257 31.700 0.015 0.000 1.139 283 A N 0.252 123.087 122.820 0.026 0.000 2.371 283 A HA 0.417 4.737 4.320 0.000 0.000 0.257 283 A C 0.048 177.657 177.584 0.042 0.000 1.089 283 A CA -0.451 51.608 52.037 0.038 0.000 0.794 283 A CB -0.058 18.965 19.000 0.037 0.000 1.029 283 A HN 0.316 nan 8.150 nan 0.000 0.488 284 V N 1.531 121.480 119.914 0.058 0.000 2.539 284 V HA 0.512 4.632 4.120 0.000 0.000 0.292 284 V C 0.336 176.483 176.094 0.088 0.000 1.045 284 V CA -0.208 62.125 62.300 0.054 0.000 0.945 284 V CB 1.670 33.520 31.823 0.044 0.000 0.993 284 V HN 0.924 nan 8.190 nan 0.000 0.464 285 T N 3.075 117.663 114.554 0.057 0.000 2.809 285 T HA 0.321 4.671 4.350 0.000 0.000 0.284 285 T C -0.134 174.564 174.700 -0.004 0.000 0.992 285 T CA -0.316 61.831 62.100 0.079 0.000 0.957 285 T CB 0.862 69.742 68.868 0.020 0.000 0.942 285 T HN 0.763 nan 8.240 nan 0.000 0.439 286 c N 2.375 120.946 118.600 -0.048 0.000 2.700 286 c HA 0.681 5.251 4.570 0.000 0.000 0.397 286 c C 1.224 175.113 174.090 -0.335 0.000 1.301 286 c CA -0.327 55.856 56.329 -0.242 0.000 2.219 286 c CB 0.209 42.430 42.510 -0.482 0.000 2.699 286 c HN 0.895 nan 8.230 nan 0.000 0.669 287 T N 2.327 116.701 114.554 -0.300 0.000 2.916 287 T HA 0.497 4.847 4.350 0.000 0.000 0.305 287 T C -2.883 171.713 174.700 -0.173 0.000 1.119 287 T CA -0.937 61.013 62.100 -0.251 0.000 1.008 287 T CB 1.614 70.415 68.868 -0.111 0.000 1.129 287 T HN 0.516 nan 8.240 nan 0.000 0.480 288 P HA 0.117 nan 4.420 nan 0.000 0.266 288 P C -0.752 176.603 177.300 0.092 0.000 1.195 288 P CA -0.228 62.922 63.100 0.084 0.000 0.768 288 P CB 0.324 32.072 31.700 0.079 0.000 0.838 289 N N 4.134 122.920 118.700 0.144 0.000 2.411 289 N HA 0.120 4.860 4.740 0.000 0.000 0.259 289 N C -1.655 173.893 175.510 0.064 0.000 1.103 289 N CA -2.214 50.891 53.050 0.093 0.000 0.954 289 N CB 0.173 38.718 38.487 0.097 0.000 1.085 289 N HN 0.143 nan 8.380 nan 0.000 0.485 290 P HA -0.105 nan 4.420 nan 0.000 0.219 290 P C 0.790 178.107 177.300 0.029 0.000 1.146 290 P CA 0.988 64.107 63.100 0.032 0.000 0.808 290 P CB 0.332 32.046 31.700 0.023 0.000 0.779 291 Q N -1.131 118.687 119.800 0.031 0.000 2.437 291 Q HA -0.050 4.290 4.340 0.000 0.000 0.210 291 Q C 1.975 177.989 176.000 0.023 0.000 0.972 291 Q CA 0.779 56.598 55.803 0.026 0.000 0.903 291 Q CB -0.240 28.514 28.738 0.027 0.000 0.967 291 Q HN 0.316 nan 8.270 nan 0.000 0.486 292 R N 1.785 122.301 120.500 0.027 0.000 2.064 292 R HA -0.048 4.292 4.340 0.000 0.000 0.228 292 R C 1.045 177.347 176.300 0.005 0.000 1.144 292 R CA 0.878 56.988 56.100 0.016 0.000 0.932 292 R CB -0.921 29.396 30.300 0.028 0.000 0.833 292 R HN 0.534 nan 8.270 nan 0.000 0.429 293 N N 1.296 120.002 118.700 0.010 0.000 6.198 293 N HA -0.222 4.518 4.740 0.000 0.000 0.395 293 N C -0.078 175.425 175.510 -0.011 0.000 0.954 293 N CA 1.395 54.447 53.050 0.003 0.000 2.109 293 N CB -0.701 37.790 38.487 0.006 0.000 0.694 293 N HN 0.374 nan 8.380 nan 0.000 0.580 294 D N -1.870 118.523 120.400 -0.012 0.000 2.355 294 D HA -0.057 4.583 4.640 0.000 0.000 0.218 294 D C 1.429 177.712 176.300 -0.028 0.000 1.004 294 D CA 1.020 55.006 54.000 -0.023 0.000 0.880 294 D CB -0.396 40.395 40.800 -0.016 0.000 0.911 294 D HN 0.613 nan 8.370 nan 0.000 0.528 295 S N -0.204 115.487 115.700 -0.016 0.000 2.527 295 S HA 0.066 4.536 4.470 0.000 0.000 0.222 295 S C 0.770 175.361 174.600 -0.016 0.000 0.985 295 S CA -0.319 57.877 58.200 -0.006 0.000 0.921 295 S CB -0.061 63.145 63.200 0.011 0.000 0.772 295 S HN 0.050 nan 8.310 nan 0.000 0.529 296 V N 4.845 124.732 119.914 -0.046 0.000 2.334 296 V HA 0.445 4.565 4.120 0.000 0.000 0.281 296 V C -2.290 173.690 176.094 -0.190 0.000 1.016 296 V CA -2.290 59.954 62.300 -0.094 0.000 0.832 296 V CB 1.252 33.048 31.823 -0.046 0.000 0.999 296 V HN 0.292 nan 8.190 nan 0.000 0.439 297 P HA 0.100 nan 4.420 nan 0.000 0.266 297 P C 0.180 177.302 177.300 -0.298 0.000 1.195 297 P CA 0.227 63.097 63.100 -0.382 0.000 0.768 297 P CB 0.714 32.020 31.700 -0.657 0.000 0.838 298 T N 0.261 114.695 114.554 -0.200 0.000 2.788 298 T HA 0.113 4.463 4.350 0.000 0.000 0.280 298 T C 1.251 175.855 174.700 -0.159 0.000 0.984 298 T CA -0.718 61.291 62.100 -0.152 0.000 0.972 298 T CB 0.360 69.162 68.868 -0.109 0.000 1.039 298 T HN 0.190 nan 8.240 nan 0.000 0.530 299 L N 1.107 122.251 121.223 -0.130 0.000 2.093 299 L HA 0.169 4.509 4.340 0.000 0.000 0.208 299 L C 2.719 179.520 176.870 -0.115 0.000 1.085 299 L CA 2.211 56.979 54.840 -0.119 0.000 0.755 299 L CB -1.543 40.449 42.059 -0.111 0.000 0.904 299 L HN 0.918 nan 8.230 nan 0.000 0.435 300 A N -1.256 121.498 122.820 -0.109 0.000 1.969 300 A HA -0.219 4.101 4.320 0.000 0.000 0.218 300 A C 2.169 179.695 177.584 -0.097 0.000 1.169 300 A CA 1.657 53.637 52.037 -0.096 0.000 0.635 300 A CB -0.447 18.504 19.000 -0.082 0.000 0.810 300 A HN 0.655 nan 8.150 nan 0.000 0.445 301 Q N -0.942 118.791 119.800 -0.110 0.000 2.083 301 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 301 Q C 2.165 178.088 176.000 -0.129 0.000 0.969 301 Q CA 1.452 57.186 55.803 -0.116 0.000 0.838 301 Q CB -0.251 28.407 28.738 -0.134 0.000 0.900 301 Q HN 0.693 nan 8.270 nan 0.000 0.436 302 M N -0.098 119.413 119.600 -0.149 0.000 2.229 302 M HA -0.122 4.358 4.480 0.000 0.000 0.264 302 M C 2.028 178.262 176.300 -0.109 0.000 1.063 302 M CA 1.190 56.412 55.300 -0.130 0.000 1.114 302 M CB -0.293 32.232 32.600 -0.126 0.000 1.387 302 M HN 0.171 nan 8.290 nan 0.000 0.420 303 T N 0.111 114.598 114.554 -0.112 0.000 2.737 303 T HA -0.140 4.210 4.350 0.000 0.000 0.265 303 T C 1.362 175.978 174.700 -0.141 0.000 1.038 303 T CA 1.440 63.469 62.100 -0.118 0.000 1.144 303 T CB -0.304 68.502 68.868 -0.103 0.000 0.866 303 T HN 0.289 nan 8.240 nan 0.000 0.434 304 D N 0.548 120.876 120.400 -0.119 0.000 2.117 304 D HA -0.052 4.588 4.640 0.000 0.000 0.197 304 D C 2.204 178.421 176.300 -0.140 0.000 0.987 304 D CA 1.000 54.929 54.000 -0.119 0.000 0.829 304 D CB -0.161 40.591 40.800 -0.080 0.000 0.961 304 D HN 0.132 nan 8.370 nan 0.000 0.460 305 K N 0.673 121.000 120.400 -0.122 0.000 2.057 305 K HA 0.017 4.337 4.320 0.000 0.000 0.206 305 K C 1.763 178.272 176.600 -0.152 0.000 1.050 305 K CA 1.346 57.565 56.287 -0.113 0.000 0.935 305 K CB -0.517 31.934 32.500 -0.081 0.000 0.715 305 K HN 0.033 nan 8.250 nan 0.000 0.439 306 A N 0.663 123.379 122.820 -0.174 0.000 1.877 306 A HA -0.099 4.221 4.320 0.000 0.000 0.216 306 A C 2.258 179.606 177.584 -0.394 0.000 1.186 306 A CA 1.682 53.580 52.037 -0.231 0.000 0.620 306 A CB -0.690 18.190 19.000 -0.199 0.000 0.822 306 A HN 0.323 nan 8.150 nan 0.000 0.443 307 I N -0.372 119.938 120.570 -0.434 0.000 2.208 307 I HA -0.300 3.870 4.170 0.000 0.000 0.245 307 I C 2.609 178.404 176.117 -0.537 0.000 1.097 307 I CA 1.913 62.816 61.300 -0.662 0.000 1.363 307 I CB -0.386 37.227 38.000 -0.646 0.000 1.051 307 I HN 0.609 nan 8.210 nan 0.000 0.413 308 E N 1.630 121.639 120.200 -0.317 0.000 2.023 308 E HA -0.246 4.104 4.350 0.000 0.000 0.196 308 E C 2.363 178.853 176.600 -0.184 0.000 1.003 308 E CA 1.548 57.834 56.400 -0.190 0.000 0.809 308 E CB -0.148 29.481 29.700 -0.119 0.000 0.755 308 E HN 0.452 nan 8.360 nan 0.000 0.449 309 L N 0.537 121.644 121.223 -0.193 0.000 2.083 309 L HA -0.172 4.168 4.340 0.000 0.000 0.209 309 L C 2.645 179.394 176.870 -0.202 0.000 1.083 309 L CA 0.766 55.511 54.840 -0.158 0.000 0.752 309 L CB -0.292 41.690 42.059 -0.129 0.000 0.899 309 L HN 0.258 nan 8.230 nan 0.000 0.433 310 L N -0.684 120.315 121.223 -0.373 0.000 2.131 310 L HA -0.101 4.239 4.340 0.000 0.000 0.206 310 L C 2.766 179.422 176.870 -0.356 0.000 1.087 310 L CA 1.122 55.670 54.840 -0.486 0.000 0.767 310 L CB -0.539 40.913 42.059 -1.010 0.000 0.917 310 L HN 0.339 nan 8.230 nan 0.000 0.441 311 S N -0.248 115.244 115.700 -0.346 0.000 2.500 311 S HA -0.228 4.242 4.470 0.000 0.000 0.239 311 S C 1.878 176.548 174.600 0.117 0.000 0.989 311 S CA 1.013 59.262 58.200 0.081 0.000 0.951 311 S CB -0.365 62.912 63.200 0.129 0.000 0.759 311 S HN 0.364 nan 8.310 nan 0.000 0.523 312 K N 1.900 122.315 120.400 0.025 0.000 2.362 312 K HA -0.010 4.310 4.320 0.000 0.000 0.200 312 K C 0.557 177.197 176.600 0.066 0.000 1.046 312 K CA 0.526 56.837 56.287 0.040 0.000 0.952 312 K CB -0.343 32.160 32.500 0.004 0.000 0.753 312 K HN 0.546 nan 8.250 nan 0.000 0.466 313 N N 1.228 119.984 118.700 0.092 0.000 2.399 313 N HA -0.024 4.716 4.740 0.000 0.000 0.259 313 N C 0.012 175.600 175.510 0.129 0.000 1.160 313 N CA -0.083 53.031 53.050 0.106 0.000 0.946 313 N CB 0.787 39.351 38.487 0.130 0.000 1.156 313 N HN 0.120 nan 8.380 nan 0.000 0.489 314 E N 2.233 122.488 120.200 0.092 0.000 2.267 314 E HA -0.249 4.101 4.350 0.000 0.000 0.197 314 E C 1.214 177.861 176.600 0.078 0.000 0.998 314 E CA 0.862 57.312 56.400 0.083 0.000 0.830 314 E CB 0.166 29.900 29.700 0.058 0.000 0.751 314 E HN 0.596 nan 8.360 nan 0.000 0.491 315 K N -0.171 120.276 120.400 0.078 0.000 2.228 315 K HA 0.010 4.330 4.320 0.000 0.000 0.202 315 K C 0.532 177.174 176.600 0.069 0.000 1.051 315 K CA 0.829 57.154 56.287 0.064 0.000 0.960 315 K CB 0.365 32.899 32.500 0.057 0.000 0.743 315 K HN 0.183 nan 8.250 nan 0.000 0.458 316 G N -0.350 108.518 108.800 0.113 0.000 2.354 316 G HA2 0.142 4.102 3.960 0.000 0.000 0.582 316 G HA3 0.142 4.102 3.960 0.000 0.000 0.582 316 G C -1.356 173.664 174.900 0.200 0.000 1.316 316 G CA -0.515 44.641 45.100 0.094 0.000 0.995 316 G HN 0.230 nan 8.290 nan 0.000 0.573 317 F N -1.986 118.021 119.950 0.094 0.000 2.713 317 F HA 0.864 5.391 4.527 0.000 0.000 0.311 317 F C -1.469 174.419 175.800 0.147 0.000 1.141 317 F CA -2.174 55.886 58.000 0.101 0.000 0.939 317 F CB 1.508 40.536 39.000 0.047 0.000 1.325 317 F HN 0.936 nan 8.300 nan 0.000 0.453 318 F N 3.758 123.888 119.950 0.300 0.000 2.507 318 F HA 0.824 5.351 4.527 0.000 0.000 0.325 318 F C -2.039 173.947 175.800 0.311 0.000 1.116 318 F CA -1.203 56.914 58.000 0.196 0.000 0.930 318 F CB 1.785 40.847 39.000 0.105 0.000 1.146 318 F HN 0.744 nan 8.300 nan 0.000 0.447 319 L N 5.989 126.845 121.223 -0.612 0.000 2.436 319 L HA 0.496 4.836 4.340 0.000 0.000 0.268 319 L C -1.609 174.856 176.870 -0.675 0.000 0.974 319 L CA -0.265 54.318 54.840 -0.428 0.000 0.826 319 L CB 2.039 44.069 42.059 -0.049 0.000 1.291 319 L HN 0.775 nan 8.230 nan 0.000 0.406 320 Q N 3.579 123.137 119.800 -0.403 0.000 2.333 320 Q HA 0.774 5.114 4.340 0.000 0.000 0.267 320 Q C -1.941 174.012 176.000 -0.080 0.000 1.012 320 Q CA -0.761 54.922 55.803 -0.201 0.000 0.824 320 Q CB 2.115 30.899 28.738 0.076 0.000 1.290 320 Q HN 0.641 nan 8.270 nan 0.000 0.449 321 V N 3.693 123.558 119.914 -0.081 0.000 2.531 321 V HA 0.420 4.540 4.120 0.000 0.000 0.301 321 V C -0.765 175.300 176.094 -0.049 0.000 1.034 321 V CA -0.695 61.568 62.300 -0.061 0.000 0.865 321 V CB 1.685 33.456 31.823 -0.087 0.000 0.995 321 V HN 0.828 nan 8.190 nan 0.000 0.424 322 E N 2.996 123.185 120.200 -0.020 0.000 2.210 322 E HA 0.619 4.969 4.350 0.000 0.000 0.266 322 E C -0.095 176.486 176.600 -0.033 0.000 0.883 322 E CA -0.680 55.712 56.400 -0.013 0.000 0.761 322 E CB 2.058 31.786 29.700 0.047 0.000 1.156 322 E HN 0.827 nan 8.360 nan 0.000 0.412 323 G N 2.910 111.675 108.800 -0.059 0.000 3.161 323 G HA2 0.402 4.362 3.960 0.000 0.000 0.328 323 G HA3 0.402 4.362 3.960 0.000 0.000 0.328 323 G C 0.568 175.442 174.900 -0.044 0.000 1.037 323 G CA 0.195 45.251 45.100 -0.074 0.000 1.416 323 G HN 0.569 nan 8.290 nan 0.000 0.486 324 A N 1.719 124.534 122.820 -0.008 0.000 1.969 324 A HA 0.031 4.351 4.320 0.000 0.000 0.218 324 A C 2.379 179.986 177.584 0.038 0.000 1.169 324 A CA 1.689 53.745 52.037 0.031 0.000 0.635 324 A CB -0.026 19.007 19.000 0.055 0.000 0.810 324 A HN 0.479 nan 8.150 nan 0.000 0.445 325 S N -0.319 115.386 115.700 0.008 0.000 2.607 325 S HA 0.116 4.586 4.470 0.000 0.000 0.224 325 S C 1.461 176.053 174.600 -0.014 0.000 0.969 325 S CA 0.252 58.459 58.200 0.011 0.000 0.927 325 S CB -0.437 62.760 63.200 -0.004 0.000 0.772 325 S HN 0.549 nan 8.310 nan 0.000 0.533 326 I N 1.535 122.081 120.570 -0.041 0.000 2.226 326 I HA -0.218 3.952 4.170 0.000 0.000 0.245 326 I C 2.365 178.441 176.117 -0.069 0.000 1.100 326 I CA 1.558 62.815 61.300 -0.072 0.000 1.374 326 I CB -0.298 37.646 38.000 -0.092 0.000 1.057 326 I HN 0.290 nan 8.210 nan 0.000 0.413 327 D N 1.008 121.408 120.400 0.001 0.000 2.084 327 D HA -0.196 4.444 4.640 0.000 0.000 0.196 327 D C 2.167 178.554 176.300 0.144 0.000 0.985 327 D CA 1.471 55.517 54.000 0.075 0.000 0.826 327 D CB 0.100 41.067 40.800 0.278 0.000 0.978 327 D HN 0.128 nan 8.370 nan 0.000 0.456 328 K N -0.364 120.167 120.400 0.219 0.000 2.044 328 K HA -0.171 4.149 4.320 0.000 0.000 0.210 328 K C 2.303 178.988 176.600 0.141 0.000 1.049 328 K CA 1.116 57.551 56.287 0.247 0.000 0.927 328 K CB -0.151 32.437 32.500 0.146 0.000 0.713 328 K HN 0.288 nan 8.250 nan 0.000 0.443 329 Q N 0.718 120.541 119.800 0.039 0.000 2.297 329 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 329 Q C 1.647 177.613 176.000 -0.057 0.000 0.962 329 Q CA 0.975 56.774 55.803 -0.007 0.000 0.879 329 Q CB -0.105 28.622 28.738 -0.018 0.000 0.947 329 Q HN 0.344 nan 8.270 nan 0.000 0.462 330 D N 0.025 120.341 120.400 -0.140 0.000 2.117 330 D HA -0.151 4.489 4.640 0.000 0.000 0.198 330 D C 1.662 177.870 176.300 -0.153 0.000 0.982 330 D CA 0.816 54.666 54.000 -0.250 0.000 0.828 330 D CB 0.222 40.474 40.800 -0.913 0.000 0.967 330 D HN 0.304 nan 8.370 nan 0.000 0.464 331 H N 0.047 119.100 119.070 -0.029 0.000 2.387 331 H HA -0.013 4.543 4.556 0.000 0.000 0.299 331 H C 1.420 176.756 175.328 0.014 0.000 1.090 331 H CA 1.357 57.490 56.048 0.142 0.000 1.332 331 H CB -0.019 29.848 29.762 0.175 0.000 1.386 331 H HN 0.117 nan 8.280 nan 0.000 0.516 332 A N 0.294 123.157 122.820 0.072 0.000 2.327 332 A HA 0.435 4.755 4.320 0.000 0.000 0.228 332 A C 1.378 178.845 177.584 -0.194 0.000 1.275 332 A CA 0.618 52.636 52.037 -0.032 0.000 0.875 332 A CB -0.465 18.527 19.000 -0.012 0.000 0.925 332 A HN 0.400 nan 8.150 nan 0.000 0.493 333 A N 0.250 122.819 122.820 -0.418 0.000 2.640 333 A HA -0.197 4.123 4.320 0.000 0.000 0.300 333 A C 0.281 177.466 177.584 -0.666 0.000 1.499 333 A CA 1.004 52.399 52.037 -1.070 0.000 0.759 333 A CB -2.141 16.409 19.000 -0.750 0.000 1.048 333 A HN 0.638 nan 8.150 nan 0.000 0.450 334 N N -0.485 118.002 118.700 -0.354 0.000 2.706 334 N HA 0.387 5.127 4.740 0.000 0.000 0.240 334 N C -1.836 173.667 175.510 -0.013 0.000 1.039 334 N CA -1.800 51.172 53.050 -0.129 0.000 0.888 334 N CB 1.191 39.637 38.487 -0.068 0.000 1.128 334 N HN 0.047 nan 8.380 nan 0.000 0.512 335 P HA -0.133 nan 4.420 nan 0.000 0.215 335 P C 1.284 178.604 177.300 0.034 0.000 1.163 335 P CA 1.250 64.417 63.100 0.112 0.000 0.894 335 P CB 0.393 32.164 31.700 0.118 0.000 0.791 336 c N -1.266 117.346 118.600 0.021 0.000 2.432 336 c HA -0.044 4.526 4.570 0.000 0.000 0.277 336 c C 2.963 177.140 174.090 0.145 0.000 1.249 336 c CA 1.570 57.949 56.329 0.083 0.000 1.725 336 c CB -2.027 40.523 42.510 0.067 0.000 2.028 336 c HN 0.321 nan 8.230 nan 0.000 0.477 337 G N -0.849 107.994 108.800 0.073 0.000 2.422 337 G HA2 -0.267 3.693 3.960 0.000 0.000 0.218 337 G HA3 -0.267 3.693 3.960 0.000 0.000 0.218 337 G C 1.583 176.467 174.900 -0.027 0.000 1.146 337 G CA 0.906 46.028 45.100 0.035 0.000 0.769 337 G HN 0.683 nan 8.290 nan 0.000 0.547 338 Q N -0.162 119.627 119.800 -0.017 0.000 2.016 338 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 338 Q C 2.568 178.518 176.000 -0.083 0.000 0.978 338 Q CA 1.105 56.883 55.803 -0.041 0.000 0.833 338 Q CB -0.197 28.547 28.738 0.010 0.000 0.895 338 Q HN 0.531 nan 8.270 nan 0.000 0.427 339 I N 0.350 120.884 120.570 -0.060 0.000 2.315 339 I HA -0.165 4.005 4.170 0.000 0.000 0.248 339 I C 2.337 178.241 176.117 -0.356 0.000 1.117 339 I CA 0.989 62.235 61.300 -0.090 0.000 1.404 339 I CB -0.556 37.455 38.000 0.018 0.000 1.071 339 I HN 0.371 nan 8.210 nan 0.000 0.419 340 G N 0.464 108.952 108.800 -0.521 0.000 2.442 340 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 340 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 340 G C 1.522 175.997 174.900 -0.709 0.000 1.141 340 G CA 0.570 44.955 45.100 -1.192 0.000 0.763 340 G HN 0.280 nan 8.290 nan 0.000 0.554 341 E N 0.391 120.359 120.200 -0.387 0.000 2.274 341 E HA -0.033 4.317 4.350 0.000 0.000 0.194 341 E C 2.676 179.110 176.600 -0.277 0.000 0.996 341 E CA 0.915 57.150 56.400 -0.276 0.000 0.840 341 E CB -0.480 29.119 29.700 -0.169 0.000 0.772 341 E HN 0.362 nan 8.360 nan 0.000 0.491 342 T N 0.768 115.149 114.554 -0.288 0.000 2.812 342 T HA -0.046 4.304 4.350 0.000 0.000 0.264 342 T C 2.158 176.618 174.700 -0.400 0.000 1.042 342 T CA 0.791 62.710 62.100 -0.302 0.000 1.140 342 T CB -0.121 68.613 68.868 -0.224 0.000 0.870 342 T HN -0.032 nan 8.240 nan 0.000 0.445 343 V N 2.067 121.759 119.914 -0.371 0.000 2.343 343 V HA -0.187 3.933 4.120 0.000 0.000 0.247 343 V C 2.457 178.377 176.094 -0.290 0.000 1.051 343 V CA 1.928 64.050 62.300 -0.296 0.000 1.036 343 V CB -0.627 31.005 31.823 -0.319 0.000 0.654 343 V HN 0.457 nan 8.190 nan 0.000 0.451 344 D N 0.014 120.223 120.400 -0.318 0.000 2.092 344 D HA -0.210 4.430 4.640 0.000 0.000 0.193 344 D C 1.988 178.158 176.300 -0.216 0.000 0.994 344 D CA 1.620 55.475 54.000 -0.241 0.000 0.828 344 D CB -0.238 40.422 40.800 -0.233 0.000 0.963 344 D HN 0.276 nan 8.370 nan 0.000 0.450 345 L N 0.692 121.768 121.223 -0.244 0.000 2.042 345 L HA -0.151 4.189 4.340 0.000 0.000 0.210 345 L C 1.808 178.525 176.870 -0.254 0.000 1.076 345 L CA 2.294 56.995 54.840 -0.232 0.000 0.749 345 L CB -0.991 40.921 42.059 -0.245 0.000 0.893 345 L HN 0.096 nan 8.230 nan 0.000 0.432 346 D N -0.895 119.299 120.400 -0.344 0.000 2.158 346 D HA -0.245 4.395 4.640 0.000 0.000 0.197 346 D C 1.921 178.104 176.300 -0.195 0.000 0.995 346 D CA 1.713 55.507 54.000 -0.343 0.000 0.846 346 D CB -0.016 40.491 40.800 -0.489 0.000 0.941 346 D HN 0.596 nan 8.370 nan 0.000 0.456 347 E N -0.027 120.080 120.200 -0.156 0.000 2.072 347 E HA -0.142 4.208 4.350 0.000 0.000 0.191 347 E C 2.261 178.800 176.600 -0.101 0.000 0.985 347 E CA 0.901 57.239 56.400 -0.102 0.000 0.801 347 E CB -0.228 29.421 29.700 -0.086 0.000 0.750 347 E HN 0.396 nan 8.360 nan 0.000 0.452 348 A N 1.259 124.008 122.820 -0.119 0.000 1.908 348 A HA -0.154 4.166 4.320 0.000 0.000 0.218 348 A C 2.540 180.066 177.584 -0.097 0.000 1.181 348 A CA 1.245 53.218 52.037 -0.106 0.000 0.627 348 A CB -0.718 18.212 19.000 -0.117 0.000 0.818 348 A HN 0.115 nan 8.150 nan 0.000 0.445 349 V N -0.091 119.752 119.914 -0.119 0.000 2.343 349 V HA -0.323 3.797 4.120 0.000 0.000 0.247 349 V C 2.632 178.676 176.094 -0.082 0.000 1.051 349 V CA 2.244 64.479 62.300 -0.108 0.000 1.036 349 V CB -0.917 30.818 31.823 -0.145 0.000 0.654 349 V HN 0.643 nan 8.190 nan 0.000 0.451 350 Q N -0.527 119.221 119.800 -0.085 0.000 2.096 350 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 350 Q C 2.535 178.515 176.000 -0.033 0.000 0.982 350 Q CA 1.316 57.082 55.803 -0.062 0.000 0.850 350 Q CB -0.207 28.499 28.738 -0.054 0.000 0.901 350 Q HN 0.501 nan 8.270 nan 0.000 0.422 351 R N 0.141 120.623 120.500 -0.030 0.000 2.092 351 R HA -0.046 4.294 4.340 0.000 0.000 0.231 351 R C 2.079 178.404 176.300 0.043 0.000 1.119 351 R CA 1.253 57.351 56.100 -0.002 0.000 0.970 351 R CB -0.862 29.421 30.300 -0.029 0.000 0.864 351 R HN 0.266 nan 8.270 nan 0.000 0.440 352 A N 1.336 124.171 122.820 0.025 0.000 1.873 352 A HA -0.057 4.263 4.320 0.000 0.000 0.215 352 A C 2.403 180.063 177.584 0.126 0.000 1.186 352 A CA 0.957 53.045 52.037 0.086 0.000 0.616 352 A CB -0.551 18.468 19.000 0.033 0.000 0.823 352 A HN 0.166 nan 8.150 nan 0.000 0.442 353 L N -0.793 120.443 121.223 0.022 0.000 2.083 353 L HA -0.205 4.135 4.340 0.000 0.000 0.209 353 L C 2.596 179.436 176.870 -0.050 0.000 1.083 353 L CA 1.611 56.412 54.840 -0.065 0.000 0.752 353 L CB -0.630 41.337 42.059 -0.154 0.000 0.899 353 L HN 0.487 nan 8.230 nan 0.000 0.433 354 E N -0.288 119.915 120.200 0.005 0.000 2.051 354 E HA -0.261 4.089 4.350 0.000 0.000 0.192 354 E C 1.976 178.621 176.600 0.074 0.000 0.991 354 E CA 1.555 57.968 56.400 0.021 0.000 0.799 354 E CB -0.161 29.561 29.700 0.036 0.000 0.748 354 E HN 0.380 nan 8.360 nan 0.000 0.449 355 F N 1.325 121.279 119.950 0.007 0.000 2.113 355 F HA -0.119 4.408 4.527 0.000 0.000 0.297 355 F C 2.162 178.000 175.800 0.064 0.000 1.103 355 F CA 1.436 59.461 58.000 0.041 0.000 1.248 355 F CB -0.461 38.577 39.000 0.064 0.000 0.999 355 F HN -0.049 nan 8.300 nan 0.000 0.475 356 A N 0.434 123.285 122.820 0.051 0.000 1.908 356 A HA -0.277 4.043 4.320 0.000 0.000 0.218 356 A C 2.328 179.925 177.584 0.022 0.000 1.181 356 A CA 2.074 54.118 52.037 0.012 0.000 0.627 356 A CB -0.962 18.198 19.000 0.266 0.000 0.818 356 A HN 0.527 nan 8.150 nan 0.000 0.445 357 K N -0.258 120.153 120.400 0.017 0.000 2.148 357 K HA -0.145 4.175 4.320 0.000 0.000 0.204 357 K C 2.135 178.717 176.600 -0.030 0.000 1.050 357 K CA 1.673 57.988 56.287 0.047 0.000 0.942 357 K CB -0.145 32.321 32.500 -0.058 0.000 0.724 357 K HN 0.476 nan 8.250 nan 0.000 0.446 358 K N 0.569 120.902 120.400 -0.113 0.000 2.062 358 K HA -0.134 4.186 4.320 0.000 0.000 0.205 358 K C 2.089 178.576 176.600 -0.190 0.000 1.051 358 K CA 1.137 57.348 56.287 -0.126 0.000 0.941 358 K CB 0.019 32.451 32.500 -0.112 0.000 0.719 358 K HN 0.056 nan 8.250 nan 0.000 0.440 359 E N 0.105 120.078 120.200 -0.378 0.000 2.077 359 E HA -0.152 4.198 4.350 0.000 0.000 0.193 359 E C 1.204 177.685 176.600 -0.197 0.000 0.989 359 E CA 1.545 57.714 56.400 -0.385 0.000 0.800 359 E CB -0.021 29.208 29.700 -0.784 0.000 0.746 359 E HN 0.601 nan 8.360 nan 0.000 0.452 360 G N 0.702 109.411 108.800 -0.151 0.000 2.205 360 G HA2 -0.261 3.699 3.960 0.000 0.000 0.261 360 G HA3 -0.261 3.699 3.960 0.000 0.000 0.261 360 G C 0.675 175.514 174.900 -0.101 0.000 0.980 360 G CA 0.558 45.603 45.100 -0.090 0.000 0.632 360 G HN 0.344 nan 8.290 nan 0.000 0.533 361 N N 0.505 119.140 118.700 -0.108 0.000 2.377 361 N HA 0.175 4.915 4.740 0.000 0.000 0.259 361 N C -0.517 174.941 175.510 -0.086 0.000 1.332 361 N CA 0.282 53.278 53.050 -0.091 0.000 0.877 361 N CB 1.150 39.597 38.487 -0.065 0.000 1.299 361 N HN 0.289 nan 8.380 nan 0.000 0.501 362 T N 1.509 116.013 114.554 -0.084 0.000 2.779 362 T HA 0.343 4.693 4.350 0.000 0.000 0.280 362 T C -0.348 174.334 174.700 -0.030 0.000 0.987 362 T CA -0.446 61.630 62.100 -0.040 0.000 0.966 362 T CB 1.954 70.854 68.868 0.054 0.000 0.933 362 T HN 0.009 nan 8.240 nan 0.000 0.442 363 L N 5.388 126.594 121.223 -0.028 0.000 2.275 363 L HA 0.682 5.022 4.340 0.000 0.000 0.288 363 L C -0.959 175.929 176.870 0.030 0.000 1.046 363 L CA -0.275 54.553 54.840 -0.019 0.000 0.805 363 L CB 0.729 42.785 42.059 -0.004 0.000 1.193 363 L HN 0.413 nan 8.230 nan 0.000 0.426 364 V N 6.900 126.862 119.914 0.081 0.000 2.495 364 V HA 0.540 4.660 4.120 0.000 0.000 0.298 364 V C 0.026 176.142 176.094 0.038 0.000 1.031 364 V CA -0.423 61.925 62.300 0.080 0.000 0.871 364 V CB 1.617 33.531 31.823 0.151 0.000 0.988 364 V HN 0.667 nan 8.190 nan 0.000 0.432 365 I N 4.482 125.038 120.570 -0.023 0.000 2.545 365 I HA 0.627 4.797 4.170 0.000 0.000 0.292 365 I C -1.022 175.025 176.117 -0.117 0.000 1.040 365 I CA -0.922 60.337 61.300 -0.067 0.000 1.068 365 I CB 2.407 40.356 38.000 -0.085 0.000 1.251 365 I HN 0.256 nan 8.210 nan 0.000 0.424 366 V N 4.413 124.246 119.914 -0.136 0.000 2.525 366 V HA 0.693 4.813 4.120 0.000 0.000 0.299 366 V C -0.235 175.733 176.094 -0.210 0.000 1.034 366 V CA -0.210 61.990 62.300 -0.166 0.000 0.863 366 V CB 1.840 33.583 31.823 -0.134 0.000 0.999 366 V HN 0.924 nan 8.190 nan 0.000 0.423 367 T N 2.868 117.271 114.554 -0.251 0.000 2.649 367 T HA 0.841 5.191 4.350 0.000 0.000 0.305 367 T C -1.514 173.045 174.700 -0.235 0.000 1.409 367 T CA 0.409 62.343 62.100 -0.277 0.000 1.021 367 T CB 1.784 70.383 68.868 -0.448 0.000 1.726 367 T HN 1.163 nan 8.240 nan 0.000 0.475 368 A N 0.403 123.121 122.820 -0.170 0.000 2.479 368 A HA 0.684 5.004 4.320 0.000 0.000 0.296 368 A C 0.436 177.981 177.584 -0.065 0.000 1.121 368 A CA 0.106 52.050 52.037 -0.156 0.000 0.743 368 A CB 1.287 20.188 19.000 -0.165 0.000 1.323 368 A HN 0.874 nan 8.150 nan 0.000 0.415 369 D N -0.443 119.876 120.400 -0.136 0.000 2.234 369 D HA 0.097 4.737 4.640 0.000 0.000 0.205 369 D C 0.436 176.587 176.300 -0.248 0.000 0.962 369 D CA 1.901 55.938 54.000 0.061 0.000 0.855 369 D CB -0.291 40.649 40.800 0.233 0.000 0.951 369 D HN 0.801 nan 8.370 nan 0.000 0.500 370 H N -2.737 116.125 119.070 -0.348 0.000 2.950 370 H HA 0.700 5.256 4.556 0.000 0.000 0.307 370 H C -1.232 173.852 175.328 -0.407 0.000 1.403 370 H CA -0.914 54.637 56.048 -0.828 0.000 1.145 370 H CB 0.646 30.049 29.762 -0.599 0.000 1.844 370 H HN 0.066 nan 8.280 nan 0.000 0.515 371 A N 0.622 123.415 122.820 -0.045 0.000 2.272 371 A HA 0.491 4.811 4.320 0.000 0.000 0.275 371 A C -0.369 177.316 177.584 0.168 0.000 1.096 371 A CA -0.094 52.017 52.037 0.123 0.000 0.822 371 A CB 0.313 19.441 19.000 0.213 0.000 1.088 371 A HN 0.792 nan 8.150 nan 0.000 0.495 372 H N -1.811 117.317 119.070 0.097 0.000 3.218 372 H HA 0.641 5.197 4.556 0.000 0.000 0.303 372 H C 1.086 176.461 175.328 0.077 0.000 1.605 372 H CA 0.203 56.305 56.048 0.090 0.000 1.298 372 H CB 1.754 31.541 29.762 0.042 0.000 1.856 372 H HN 0.590 nan 8.280 nan 0.000 0.656 373 A N 0.237 123.356 122.820 0.500 0.000 1.903 373 A HA 0.010 4.330 4.320 0.000 0.000 0.213 373 A C 0.869 178.477 177.584 0.040 0.000 1.185 373 A CA 0.887 53.088 52.037 0.274 0.000 0.628 373 A CB -0.758 18.477 19.000 0.393 0.000 0.830 373 A HN 0.583 nan 8.150 nan 0.000 0.446 374 S N 0.394 116.028 115.700 -0.109 0.000 2.558 374 S HA 0.229 4.699 4.470 0.000 0.000 0.293 374 S C -0.268 174.186 174.600 -0.243 0.000 1.292 374 S CA 0.005 57.913 58.200 -0.486 0.000 1.063 374 S CB 0.196 63.132 63.200 -0.440 0.000 0.831 374 S HN 0.517 nan 8.310 nan 0.000 0.499 375 Q N 1.805 121.441 119.800 -0.273 0.000 2.372 375 Q HA 0.513 4.853 4.340 0.000 0.000 0.273 375 Q C -0.963 174.976 176.000 -0.103 0.000 1.078 375 Q CA -0.658 55.072 55.803 -0.122 0.000 0.806 375 Q CB 2.230 30.926 28.738 -0.071 0.000 1.332 375 Q HN 0.758 nan 8.270 nan 0.000 0.435 376 I N 2.842 123.385 120.570 -0.045 0.000 2.312 376 I HA 0.278 4.448 4.170 0.000 0.000 0.291 376 I C 0.064 176.176 176.117 -0.009 0.000 1.031 376 I CA -0.598 60.692 61.300 -0.018 0.000 1.293 376 I CB 0.714 38.718 38.000 0.006 0.000 1.403 376 I HN 0.315 nan 8.210 nan 0.000 0.484 377 V N 3.197 123.107 119.914 -0.006 0.000 3.126 377 V HA 0.853 4.973 4.120 0.000 0.000 0.314 377 V C 0.309 176.404 176.094 0.003 0.000 1.138 377 V CA -1.104 61.196 62.300 -0.001 0.000 1.034 377 V CB 1.546 33.368 31.823 -0.003 0.000 1.075 377 V HN 0.728 nan 8.190 nan 0.000 0.442 378 A N 1.528 124.348 122.820 0.000 0.000 2.520 378 A HA 0.474 4.794 4.320 0.000 0.000 0.235 378 A C -1.249 176.333 177.584 -0.004 0.000 1.065 378 A CA -0.336 51.701 52.037 -0.001 0.000 0.764 378 A CB -0.543 18.454 19.000 -0.005 0.000 1.002 378 A HN 0.855 nan 8.150 nan 0.000 0.502 379 P HA -0.181 nan 4.420 nan 0.000 0.216 379 P C 0.514 177.804 177.300 -0.018 0.000 1.153 379 P CA 1.826 64.924 63.100 -0.004 0.000 0.858 379 P CB 0.019 31.717 31.700 -0.002 0.000 0.789 380 D N -2.517 117.869 120.400 -0.024 0.000 2.325 380 D HA -0.007 4.633 4.640 0.000 0.000 0.234 380 D C -0.152 176.114 176.300 -0.057 0.000 1.122 380 D CA 0.096 54.071 54.000 -0.042 0.000 0.850 380 D CB -1.353 39.425 40.800 -0.036 0.000 0.921 380 D HN -0.014 nan 8.370 nan 0.000 0.513 381 T N 0.988 115.515 114.554 -0.046 0.000 2.928 381 T HA 0.004 4.354 4.350 0.000 0.000 0.305 381 T C 0.195 174.839 174.700 -0.094 0.000 1.035 381 T CA 0.070 62.141 62.100 -0.048 0.000 1.145 381 T CB 0.926 69.781 68.868 -0.022 0.000 0.963 381 T HN 0.115 nan 8.240 nan 0.000 0.545 382 K N 2.208 122.547 120.400 -0.102 0.000 2.530 382 K HA 0.574 4.894 4.320 0.000 0.000 0.230 382 K C -0.581 175.998 176.600 -0.035 0.000 1.002 382 K CA -0.518 55.656 56.287 -0.188 0.000 1.014 382 K CB 0.344 32.711 32.500 -0.222 0.000 1.286 382 K HN 0.688 nan 8.250 nan 0.000 0.480 383 A N 3.274 126.108 122.820 0.023 0.000 2.294 383 A HA 0.538 4.858 4.320 0.000 0.000 0.330 383 A C -1.830 175.864 177.584 0.184 0.000 1.133 383 A CA -1.347 50.747 52.037 0.096 0.000 0.836 383 A CB 0.520 19.568 19.000 0.080 0.000 1.190 383 A HN 0.628 nan 8.150 nan 0.000 0.492 384 P HA 0.068 nan 4.420 nan 0.000 0.231 384 P C 0.895 178.377 177.300 0.304 0.000 1.168 384 P CA 1.177 64.452 63.100 0.291 0.000 0.779 384 P CB 0.335 32.144 31.700 0.182 0.000 0.844 385 G N 0.499 109.438 108.800 0.232 0.000 2.882 385 G HA2 0.512 4.472 3.960 0.000 0.000 0.164 385 G HA3 0.512 4.472 3.960 0.000 0.000 0.164 385 G C -0.615 174.434 174.900 0.249 0.000 1.429 385 G CA -0.574 44.660 45.100 0.223 0.000 1.059 385 G HN 0.050 nan 8.290 nan 0.000 0.581 386 L N 1.027 122.388 121.223 0.230 0.000 2.307 386 L HA 0.566 4.906 4.340 0.000 0.000 0.284 386 L C 0.194 177.214 176.870 0.250 0.000 1.023 386 L CA -0.638 54.332 54.840 0.216 0.000 0.810 386 L CB 1.868 44.024 42.059 0.163 0.000 1.231 386 L HN 0.692 nan 8.230 nan 0.000 0.423 387 T N 0.002 114.665 114.554 0.182 0.000 2.883 387 T HA 0.648 4.998 4.350 0.000 0.000 0.296 387 T C -0.942 173.839 174.700 0.135 0.000 1.117 387 T CA -0.857 61.341 62.100 0.164 0.000 1.006 387 T CB 2.596 71.520 68.868 0.094 0.000 1.191 387 T HN 0.619 nan 8.240 nan 0.000 0.508 388 Q N -0.162 119.713 119.800 0.125 0.000 2.352 388 Q HA 0.604 4.944 4.340 0.000 0.000 0.270 388 Q C -1.910 174.140 176.000 0.084 0.000 1.006 388 Q CA -0.935 54.927 55.803 0.099 0.000 0.880 388 Q CB 2.122 30.927 28.738 0.113 0.000 1.392 388 Q HN 1.183 nan 8.270 nan 0.000 0.401 389 A N 3.592 126.452 122.820 0.067 0.000 2.306 389 A HA 0.792 5.112 4.320 0.000 0.000 0.314 389 A C -1.220 176.415 177.584 0.085 0.000 1.164 389 A CA -0.369 51.707 52.037 0.065 0.000 0.822 389 A CB 0.506 19.533 19.000 0.045 0.000 1.130 389 A HN 0.621 nan 8.150 nan 0.000 0.496 390 L N 1.694 122.984 121.223 0.113 0.000 2.401 390 L HA 0.357 4.697 4.340 0.000 0.000 0.266 390 L C -0.433 176.542 176.870 0.174 0.000 0.991 390 L CA -0.505 54.443 54.840 0.180 0.000 0.818 390 L CB 2.348 44.562 42.059 0.259 0.000 1.321 390 L HN 0.776 nan 8.230 nan 0.000 0.413 391 N N 0.803 119.604 118.700 0.168 0.000 2.415 391 N HA 0.316 5.056 4.740 0.000 0.000 0.246 391 N C -0.170 175.279 175.510 -0.101 0.000 1.078 391 N CA -0.403 52.671 53.050 0.041 0.000 0.942 391 N CB 1.019 39.513 38.487 0.012 0.000 1.140 391 N HN 0.678 nan 8.380 nan 0.000 0.501 392 T N -1.306 113.151 114.554 -0.161 0.000 2.810 392 T HA 0.139 4.489 4.350 0.000 0.000 0.277 392 T C 1.223 175.708 174.700 -0.357 0.000 0.973 392 T CA -0.641 61.223 62.100 -0.393 0.000 0.949 392 T CB 1.275 70.040 68.868 -0.171 0.000 1.075 392 T HN 0.391 nan 8.240 nan 0.000 0.537 393 K N -0.187 119.989 120.400 -0.372 0.000 2.280 393 K HA -0.141 4.179 4.320 0.000 0.000 0.202 393 K C 1.117 177.631 176.600 -0.142 0.000 1.047 393 K CA 1.408 57.556 56.287 -0.231 0.000 0.942 393 K CB -0.263 32.133 32.500 -0.173 0.000 0.739 393 K HN 0.549 nan 8.250 nan 0.000 0.457 394 D N -0.246 120.080 120.400 -0.122 0.000 2.348 394 D HA -0.028 4.612 4.640 0.000 0.000 0.216 394 D C 0.889 177.149 176.300 -0.068 0.000 0.970 394 D CA 1.180 55.133 54.000 -0.078 0.000 0.889 394 D CB 0.263 41.028 40.800 -0.059 0.000 0.912 394 D HN 0.511 nan 8.370 nan 0.000 0.524 395 G N 0.414 109.164 108.800 -0.083 0.000 2.160 395 G HA2 -0.093 3.867 3.960 0.000 0.000 0.244 395 G HA3 -0.093 3.867 3.960 0.000 0.000 0.244 395 G C 0.235 175.108 174.900 -0.045 0.000 1.022 395 G CA 0.315 45.378 45.100 -0.063 0.000 0.741 395 G HN 0.643 nan 8.290 nan 0.000 0.508 396 A N -1.323 121.470 122.820 -0.045 0.000 2.479 396 A HA 0.905 5.225 4.320 0.000 0.000 0.296 396 A C -0.203 177.374 177.584 -0.011 0.000 1.121 396 A CA -0.327 51.696 52.037 -0.024 0.000 0.743 396 A CB 1.994 20.982 19.000 -0.020 0.000 1.323 396 A HN 1.177 nan 8.150 nan 0.000 0.415 397 V N 1.761 121.677 119.914 0.004 0.000 2.432 397 V HA 0.467 4.587 4.120 0.000 0.000 0.275 397 V C 0.102 176.217 176.094 0.035 0.000 1.043 397 V CA 0.019 62.334 62.300 0.024 0.000 0.925 397 V CB 1.078 32.912 31.823 0.020 0.000 0.985 397 V HN 0.876 nan 8.190 nan 0.000 0.466 398 M N 6.051 125.689 119.600 0.063 0.000 2.383 398 M HA 0.661 5.141 4.480 0.000 0.000 0.325 398 M C -1.609 174.734 176.300 0.072 0.000 1.092 398 M CA -0.464 54.877 55.300 0.068 0.000 0.961 398 M CB 1.887 34.546 32.600 0.099 0.000 1.672 398 M HN 0.401 nan 8.290 nan 0.000 0.438 399 V N 5.958 125.902 119.914 0.049 0.000 2.459 399 V HA 0.508 4.628 4.120 0.000 0.000 0.295 399 V C -0.287 175.827 176.094 0.034 0.000 1.029 399 V CA -0.516 61.811 62.300 0.046 0.000 0.874 399 V CB 1.774 33.614 31.823 0.028 0.000 0.985 399 V HN 0.948 nan 8.190 nan 0.000 0.438 400 M N 3.315 122.942 119.600 0.045 0.000 2.436 400 M HA 0.533 5.013 4.480 0.000 0.000 0.331 400 M C -0.262 176.028 176.300 -0.018 0.000 1.135 400 M CA -0.153 55.140 55.300 -0.012 0.000 0.987 400 M CB 2.129 34.736 32.600 0.012 0.000 1.687 400 M HN 0.646 nan 8.290 nan 0.000 0.445 401 S N 1.797 117.406 115.700 -0.152 0.000 2.513 401 S HA 0.678 5.148 4.470 0.000 0.000 0.299 401 S C -1.837 172.600 174.600 -0.273 0.000 1.087 401 S CA -0.498 57.654 58.200 -0.079 0.000 1.012 401 S CB 0.801 63.988 63.200 -0.021 0.000 1.044 401 S HN 0.534 nan 8.310 nan 0.000 0.485 402 Y N 2.141 122.483 120.300 0.071 0.000 2.526 402 Y HA 0.500 5.050 4.550 0.000 0.000 0.328 402 Y C 0.878 176.831 175.900 0.089 0.000 0.995 402 Y CA -0.777 57.371 58.100 0.082 0.000 1.304 402 Y CB 1.691 40.199 38.460 0.079 0.000 1.096 402 Y HN 0.820 nan 8.280 nan 0.000 0.499 403 G N 1.523 110.427 108.800 0.172 0.000 4.637 403 G HA2 0.038 3.998 3.960 0.000 0.000 0.294 403 G HA3 0.038 3.998 3.960 0.000 0.000 0.294 403 G C 0.121 175.094 174.900 0.121 0.000 1.215 403 G CA -0.473 44.714 45.100 0.146 0.000 0.943 403 G HN 0.559 nan 8.290 nan 0.000 0.572 404 N N -0.996 117.784 118.700 0.134 0.000 2.200 404 N HA 0.210 4.950 4.740 0.000 0.000 0.224 404 N C -0.188 175.382 175.510 0.100 0.000 1.179 404 N CA -0.459 52.655 53.050 0.107 0.000 0.877 404 N CB 1.054 39.605 38.487 0.106 0.000 1.072 404 N HN 0.009 nan 8.380 nan 0.000 0.519 405 S N -0.545 115.219 115.700 0.108 0.000 2.592 405 S HA 0.260 4.730 4.470 0.000 0.000 0.275 405 S C -0.307 174.337 174.600 0.073 0.000 1.169 405 S CA -0.538 57.714 58.200 0.087 0.000 0.958 405 S CB 1.066 64.326 63.200 0.099 0.000 1.095 405 S HN 0.187 nan 8.310 nan 0.000 0.471 406 E N 1.938 122.168 120.200 0.050 0.000 2.371 406 E HA 0.059 4.409 4.350 0.000 0.000 0.194 406 E C 0.240 176.855 176.600 0.024 0.000 1.012 406 E CA 0.354 56.773 56.400 0.032 0.000 0.860 406 E CB 0.308 30.018 29.700 0.017 0.000 0.811 406 E HN 0.677 nan 8.360 nan 0.000 0.502 407 E N 0.663 120.881 120.200 0.029 0.000 2.397 407 E HA -0.016 4.334 4.350 0.000 0.000 0.254 407 E C 0.136 176.752 176.600 0.027 0.000 1.231 407 E CA -0.239 56.174 56.400 0.021 0.000 0.954 407 E CB 0.452 30.163 29.700 0.019 0.000 1.024 407 E HN -0.009 nan 8.360 nan 0.000 0.481 408 D N -0.112 120.298 120.400 0.017 0.000 2.218 408 D HA -0.084 4.556 4.640 0.000 0.000 0.204 408 D C 0.422 176.743 176.300 0.035 0.000 0.976 408 D CA 1.057 55.067 54.000 0.016 0.000 0.853 408 D CB 0.139 40.941 40.800 0.002 0.000 0.939 408 D HN 0.074 nan 8.370 nan 0.000 0.481 409 S N 0.230 115.962 115.700 0.053 0.000 2.451 409 S HA 0.191 4.662 4.470 0.000 0.000 0.301 409 S C -0.466 174.246 174.600 0.186 0.000 1.116 409 S CA -0.957 57.311 58.200 0.113 0.000 1.093 409 S CB 0.748 63.988 63.200 0.067 0.000 1.017 409 S HN -0.130 nan 8.310 nan 0.000 0.482 410 Q N 2.893 122.847 119.800 0.257 0.000 2.340 410 Q HA 0.358 4.698 4.340 0.000 0.000 0.249 410 Q C -0.070 176.143 176.000 0.355 0.000 0.957 410 Q CA -0.035 55.938 55.803 0.282 0.000 0.882 410 Q CB 0.757 29.688 28.738 0.322 0.000 1.235 410 Q HN 0.671 nan 8.270 nan 0.000 0.439 411 E N 0.668 120.999 120.200 0.218 0.000 2.264 411 E HA 0.291 4.641 4.350 0.000 0.000 0.260 411 E C -0.360 176.210 176.600 -0.049 0.000 0.961 411 E CA -0.683 55.768 56.400 0.085 0.000 0.834 411 E CB 0.815 30.535 29.700 0.032 0.000 1.230 411 E HN 0.481 nan 8.360 nan 0.000 0.412 412 H N -0.081 118.778 119.070 -0.351 0.000 2.836 412 H HA 0.173 4.729 4.556 0.000 0.000 0.368 412 H C 0.327 175.574 175.328 -0.135 0.000 1.164 412 H CA 0.161 55.943 56.048 -0.444 0.000 1.425 412 H CB 0.643 30.095 29.762 -0.517 0.000 1.414 412 H HN 0.378 nan 8.280 nan 0.000 0.614 413 T N -1.580 113.031 114.554 0.095 0.000 2.916 413 T HA 0.361 4.711 4.350 0.000 0.000 0.292 413 T C 1.126 175.966 174.700 0.232 0.000 1.055 413 T CA -0.577 61.608 62.100 0.142 0.000 1.009 413 T CB 1.739 70.684 68.868 0.129 0.000 1.118 413 T HN 0.635 nan 8.240 nan 0.000 0.497 414 G N 0.314 109.247 108.800 0.222 0.000 2.880 414 G HA2 0.179 4.139 3.960 0.000 0.000 0.209 414 G HA3 0.179 4.139 3.960 0.000 0.000 0.209 414 G C 0.665 175.683 174.900 0.197 0.000 1.157 414 G CA 0.092 45.351 45.100 0.265 0.000 0.779 414 G HN 0.918 nan 8.290 nan 0.000 0.539 415 S N 0.709 116.526 115.700 0.195 0.000 2.558 415 S HA 0.097 4.567 4.470 0.000 0.000 0.291 415 S C 0.984 175.707 174.600 0.204 0.000 1.306 415 S CA -0.299 57.995 58.200 0.157 0.000 1.056 415 S CB 0.280 63.568 63.200 0.145 0.000 0.836 415 S HN 0.623 nan 8.310 nan 0.000 0.504 416 Q N 2.683 122.557 119.800 0.123 0.000 2.492 416 Q HA 0.481 4.821 4.340 0.000 0.000 0.238 416 Q C -0.297 175.851 176.000 0.246 0.000 1.045 416 Q CA -0.536 55.361 55.803 0.155 0.000 0.934 416 Q CB 0.202 29.013 28.738 0.122 0.000 1.276 416 Q HN 0.594 nan 8.270 nan 0.000 0.521 417 L N -2.723 118.692 121.223 0.320 0.000 2.403 417 L HA 0.597 4.937 4.340 0.000 0.000 0.253 417 L C -0.524 176.431 176.870 0.142 0.000 1.045 417 L CA -1.423 53.553 54.840 0.226 0.000 0.845 417 L CB 1.622 43.818 42.059 0.229 0.000 1.447 417 L HN 0.724 nan 8.230 nan 0.000 0.411 418 R N 1.024 121.552 120.500 0.047 0.000 2.570 418 R HA 0.558 4.898 4.340 0.000 0.000 0.277 418 R C -1.103 175.097 176.300 -0.166 0.000 1.039 418 R CA -0.037 56.044 56.100 -0.033 0.000 1.065 418 R CB 0.379 30.668 30.300 -0.018 0.000 0.964 418 R HN 0.863 nan 8.270 nan 0.000 0.428 419 I N 3.074 123.510 120.570 -0.223 0.000 2.533 419 I HA 0.581 4.751 4.170 0.000 0.000 0.290 419 I C -1.510 174.501 176.117 -0.176 0.000 1.056 419 I CA -0.441 60.653 61.300 -0.344 0.000 1.057 419 I CB 1.987 39.614 38.000 -0.622 0.000 1.240 419 I HN 0.822 nan 8.210 nan 0.000 0.423 420 A N 5.589 128.323 122.820 -0.143 0.000 2.454 420 A HA 1.010 5.330 4.320 0.000 0.000 0.302 420 A C -1.303 176.253 177.584 -0.047 0.000 1.079 420 A CA -0.170 51.827 52.037 -0.067 0.000 0.731 420 A CB 1.786 20.762 19.000 -0.040 0.000 1.299 420 A HN 1.121 nan 8.150 nan 0.000 0.413 421 A N 0.035 122.856 122.820 0.003 0.000 2.593 421 A HA 0.859 5.179 4.320 0.000 0.000 0.290 421 A C -1.661 175.991 177.584 0.113 0.000 1.126 421 A CA -0.436 51.621 52.037 0.034 0.000 0.695 421 A CB 1.290 20.293 19.000 0.004 0.000 1.290 421 A HN 2.091 nan 8.150 nan 0.000 0.414 422 Y N -0.254 120.035 120.300 -0.019 0.000 2.482 422 Y HA 0.571 5.121 4.550 0.000 0.000 0.334 422 Y C 0.079 175.968 175.900 -0.017 0.000 1.091 422 Y CA 0.549 58.640 58.100 -0.015 0.000 1.027 422 Y CB 1.380 39.834 38.460 -0.011 0.000 1.306 422 Y HN 2.458 nan 8.280 nan 0.000 0.446 423 G N 4.082 112.296 108.800 -0.977 0.000 2.483 423 G HA2 -0.071 3.889 3.960 0.000 0.000 0.521 423 G HA3 -0.071 3.889 3.960 0.000 0.000 0.521 423 G C -3.190 171.497 174.900 -0.355 0.000 1.278 423 G CA -0.968 43.695 45.100 -0.730 0.000 0.965 423 G HN 0.557 nan 8.290 nan 0.000 0.504 424 P HA 0.254 nan 4.420 nan 0.000 0.261 424 P C 0.278 177.511 177.300 -0.111 0.000 1.183 424 P CA 1.002 63.970 63.100 -0.221 0.000 0.761 424 P CB -0.007 31.614 31.700 -0.131 0.000 0.785 425 H N 0.988 120.008 119.070 -0.082 0.000 3.080 425 H HA -0.216 4.340 4.556 0.000 0.000 0.254 425 H C 1.295 176.594 175.328 -0.048 0.000 1.179 425 H CA 0.875 56.891 56.048 -0.053 0.000 1.144 425 H CB -1.799 27.939 29.762 -0.039 0.000 1.261 425 H HN 0.565 nan 8.280 nan 0.000 0.333 426 A N 0.686 123.499 122.820 -0.011 0.000 2.125 426 A HA 0.144 4.464 4.320 0.000 0.000 0.219 426 A C 2.537 180.125 177.584 0.007 0.000 1.156 426 A CA 1.644 53.674 52.037 -0.012 0.000 0.671 426 A CB -0.453 18.513 19.000 -0.058 0.000 0.794 426 A HN 0.582 nan 8.150 nan 0.000 0.459 427 A N 0.600 123.424 122.820 0.006 0.000 2.024 427 A HA -0.181 4.139 4.320 0.000 0.000 0.220 427 A C 1.589 179.195 177.584 0.037 0.000 1.164 427 A CA 1.517 53.564 52.037 0.017 0.000 0.643 427 A CB -0.543 18.463 19.000 0.011 0.000 0.806 427 A HN 0.551 nan 8.150 nan 0.000 0.451 428 N N 0.065 118.799 118.700 0.057 0.000 2.571 428 N HA -0.048 4.692 4.740 0.000 0.000 0.189 428 N C 1.242 176.788 175.510 0.059 0.000 1.154 428 N CA 1.289 54.377 53.050 0.064 0.000 0.907 428 N CB 0.263 38.797 38.487 0.078 0.000 0.977 428 N HN 0.599 nan 8.380 nan 0.000 0.449 429 V N -3.364 116.573 119.914 0.038 0.000 3.578 429 V HA 0.254 4.374 4.120 0.000 0.000 0.290 429 V C 0.714 176.820 176.094 0.021 0.000 1.376 429 V CA -0.188 62.125 62.300 0.021 0.000 1.083 429 V CB -0.107 31.701 31.823 -0.025 0.000 0.911 429 V HN -0.233 nan 8.190 nan 0.000 0.433 430 V N 2.494 122.425 119.914 0.029 0.000 2.775 430 V HA 0.758 4.878 4.120 0.000 0.000 0.299 430 V C 1.325 177.444 176.094 0.041 0.000 1.062 430 V CA 0.808 63.126 62.300 0.029 0.000 1.063 430 V CB 0.012 31.850 31.823 0.025 0.000 0.994 430 V HN 1.042 nan 8.190 nan 0.000 0.483 431 G N 2.936 111.760 108.800 0.041 0.000 2.642 431 G HA2 -0.143 3.817 3.960 0.000 0.000 0.231 431 G HA3 -0.143 3.817 3.960 0.000 0.000 0.231 431 G C -0.791 174.149 174.900 0.067 0.000 1.338 431 G CA 0.027 45.156 45.100 0.049 0.000 0.883 431 G HN 1.153 nan 8.290 nan 0.000 0.570 432 L N 1.578 122.844 121.223 0.073 0.000 2.305 432 L HA 0.739 5.079 4.340 0.000 0.000 0.281 432 L C 1.083 178.019 176.870 0.110 0.000 1.085 432 L CA 1.174 56.071 54.840 0.095 0.000 0.813 432 L CB 1.119 43.227 42.059 0.083 0.000 1.157 432 L HN 1.581 nan 8.230 nan 0.000 0.436 433 T N 0.305 114.951 114.554 0.154 0.000 2.778 433 T HA 0.577 4.927 4.350 0.000 0.000 0.293 433 T C -1.060 173.754 174.700 0.189 0.000 1.144 433 T CA -0.843 61.357 62.100 0.166 0.000 1.010 433 T CB 1.368 70.348 68.868 0.186 0.000 1.325 433 T HN 0.580 nan 8.240 nan 0.000 0.515 434 D N -1.173 119.319 120.400 0.154 0.000 2.350 434 D HA 0.338 4.978 4.640 0.000 0.000 0.238 434 D C 1.132 177.455 176.300 0.038 0.000 0.989 434 D CA -0.652 53.375 54.000 0.046 0.000 0.921 434 D CB 2.211 43.019 40.800 0.014 0.000 1.297 434 D HN 0.664 nan 8.370 nan 0.000 0.490 435 Q N 0.116 119.764 119.800 -0.253 0.000 2.181 435 Q HA -0.161 4.179 4.340 0.000 0.000 0.205 435 Q C 1.462 177.539 176.000 0.129 0.000 0.980 435 Q CA 2.069 57.734 55.803 -0.230 0.000 0.862 435 Q CB 0.009 28.523 28.738 -0.373 0.000 0.905 435 Q HN 0.735 nan 8.270 nan 0.000 0.429 436 T N -2.073 112.528 114.554 0.079 0.000 2.995 436 T HA -0.107 4.243 4.350 0.000 0.000 0.269 436 T C 1.242 176.170 174.700 0.381 0.000 1.091 436 T CA 1.066 63.284 62.100 0.197 0.000 1.128 436 T CB -0.169 68.773 68.868 0.123 0.000 0.891 436 T HN 0.214 nan 8.240 nan 0.000 0.492 437 D N 1.138 121.715 120.400 0.296 0.000 2.144 437 D HA -0.047 4.593 4.640 0.000 0.000 0.199 437 D C 1.982 178.481 176.300 0.332 0.000 0.984 437 D CA 0.719 54.909 54.000 0.316 0.000 0.834 437 D CB -0.229 40.697 40.800 0.210 0.000 0.955 437 D HN 0.285 nan 8.370 nan 0.000 0.465 438 L N 0.513 121.933 121.223 0.329 0.000 2.079 438 L HA -0.161 4.179 4.340 0.000 0.000 0.210 438 L C 2.042 179.063 176.870 0.250 0.000 1.081 438 L CA 1.342 56.349 54.840 0.279 0.000 0.752 438 L CB -0.840 41.418 42.059 0.331 0.000 0.896 438 L HN -0.045 nan 8.230 nan 0.000 0.433 439 F N -0.906 119.136 119.950 0.154 0.000 2.102 439 F HA -0.259 4.268 4.527 0.000 0.000 0.298 439 F C 2.032 177.746 175.800 -0.143 0.000 1.105 439 F CA 1.674 59.664 58.000 -0.016 0.000 1.239 439 F CB -0.585 38.319 39.000 -0.160 0.000 0.991 439 F HN 0.134 nan 8.300 nan 0.000 0.474 440 Y N 0.341 120.655 120.300 0.023 0.000 2.293 440 Y HA -0.148 4.402 4.550 0.000 0.000 0.291 440 Y C 2.668 178.484 175.900 -0.140 0.000 1.137 440 Y CA 1.755 59.792 58.100 -0.105 0.000 1.202 440 Y CB -1.176 37.325 38.460 0.069 0.000 0.990 440 Y HN 0.027 nan 8.280 nan 0.000 0.537 441 T N 0.001 114.591 114.554 0.060 0.000 2.737 441 T HA -0.185 4.165 4.350 0.000 0.000 0.265 441 T C 1.943 176.591 174.700 -0.087 0.000 1.038 441 T CA 1.587 63.688 62.100 0.002 0.000 1.144 441 T CB -0.274 68.629 68.868 0.058 0.000 0.866 441 T HN 0.281 nan 8.240 nan 0.000 0.434 442 M N 0.736 120.275 119.600 -0.101 0.000 2.132 442 M HA -0.050 4.430 4.480 0.000 0.000 0.263 442 M C 2.439 178.610 176.300 -0.216 0.000 1.065 442 M CA 1.413 56.648 55.300 -0.109 0.000 1.122 442 M CB -0.411 32.165 32.600 -0.039 0.000 1.365 442 M HN 0.129 nan 8.290 nan 0.000 0.411 443 K N 0.937 121.102 120.400 -0.392 0.000 2.032 443 K HA -0.158 4.162 4.320 0.000 0.000 0.209 443 K C 1.992 178.448 176.600 -0.239 0.000 1.048 443 K CA 1.678 57.720 56.287 -0.408 0.000 0.927 443 K CB -0.097 32.018 32.500 -0.642 0.000 0.712 443 K HN 0.263 nan 8.250 nan 0.000 0.441 444 A N 1.010 123.703 122.820 -0.211 0.000 1.898 444 A HA -0.044 4.276 4.320 0.000 0.000 0.216 444 A C 2.339 179.743 177.584 -0.299 0.000 1.181 444 A CA 1.726 53.640 52.037 -0.205 0.000 0.620 444 A CB -0.780 18.107 19.000 -0.187 0.000 0.819 444 A HN 0.499 nan 8.150 nan 0.000 0.442 445 A N -0.319 122.297 122.820 -0.339 0.000 1.940 445 A HA -0.066 4.254 4.320 0.000 0.000 0.219 445 A C 2.046 179.563 177.584 -0.112 0.000 1.176 445 A CA 1.588 53.435 52.037 -0.316 0.000 0.631 445 A CB -0.544 18.386 19.000 -0.116 0.000 0.814 445 A HN 0.474 nan 8.150 nan 0.000 0.446 446 L N -1.270 119.894 121.223 -0.099 0.000 2.492 446 L HA 0.173 4.513 4.340 0.000 0.000 0.223 446 L C 1.537 178.373 176.870 -0.056 0.000 1.132 446 L CA 0.444 55.251 54.840 -0.056 0.000 0.850 446 L CB -0.291 41.738 42.059 -0.050 0.000 0.966 446 L HN 0.585 nan 8.230 nan 0.000 0.454 447 G N 1.280 110.030 108.800 -0.082 0.000 2.272 447 G HA2 -0.273 3.687 3.960 0.000 0.000 0.280 447 G HA3 -0.273 3.687 3.960 0.000 0.000 0.280 447 G C 0.045 174.915 174.900 -0.050 0.000 1.067 447 G CA -0.179 44.885 45.100 -0.059 0.000 0.902 447 G HN 0.218 nan 8.290 nan 0.000 0.500 448 L N 0.150 121.329 121.223 -0.074 0.000 2.397 448 L HA 0.304 4.644 4.340 0.000 0.000 0.271 448 L C 1.497 178.342 176.870 -0.041 0.000 1.148 448 L CA -0.979 53.824 54.840 -0.062 0.000 0.825 448 L CB 0.488 42.488 42.059 -0.099 0.000 1.117 448 L HN 0.060 nan 8.230 nan 0.000 0.456 449 K N 0.000 120.389 120.400 -0.019 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 449 K CB 0.000 32.504 32.500 0.007 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543