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 1ely_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DCAASATAWS 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 0.000 174.688 174.700 -0.020 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 P HA 0.093 nan 4.420 nan 0.000 0.233 2 P C 0.018 177.311 177.300 -0.011 0.000 1.167 2 P CA 0.851 63.942 63.100 -0.015 0.000 0.770 2 P CB 0.296 31.990 31.700 -0.011 0.000 0.837 3 E N -0.857 119.344 120.200 0.001 0.000 2.401 3 E HA 0.302 4.652 4.350 -0.001 0.000 0.283 3 E C -1.674 174.958 176.600 0.054 0.000 1.053 3 E CA -0.722 55.696 56.400 0.030 0.000 0.842 3 E CB 0.439 30.165 29.700 0.043 0.000 1.222 3 E HN -0.175 nan 8.360 nan 0.000 0.429 4 M N 2.413 122.081 119.600 0.114 0.000 2.363 4 M HA 0.388 4.867 4.480 -0.001 0.000 0.343 4 M C -2.278 174.191 176.300 0.282 0.000 1.165 4 M CA -1.863 53.533 55.300 0.159 0.000 1.046 4 M CB 1.692 34.342 32.600 0.084 0.000 1.648 4 M HN 0.235 nan 8.290 nan 0.000 0.452 5 P HA 0.104 nan 4.420 nan 0.000 0.271 5 P C -0.810 176.512 177.300 0.037 0.000 1.233 5 P CA -0.330 62.822 63.100 0.087 0.000 0.764 5 P CB 0.117 31.847 31.700 0.050 0.000 0.825 6 V N 2.877 122.704 119.914 -0.145 0.000 2.546 6 V HA 0.251 4.371 4.120 -0.001 0.000 0.284 6 V C 0.513 176.554 176.094 -0.088 0.000 1.050 6 V CA -0.972 61.137 62.300 -0.318 0.000 0.981 6 V CB 0.355 31.913 31.823 -0.443 0.000 0.990 6 V HN 0.325 nan 8.190 nan 0.000 0.474 7 L N 2.926 124.142 121.223 -0.012 0.000 2.628 7 L HA 0.038 4.377 4.340 -0.001 0.000 0.274 7 L C 1.408 178.342 176.870 0.107 0.000 1.209 7 L CA 0.428 55.315 54.840 0.078 0.000 0.930 7 L CB 0.339 42.505 42.059 0.180 0.000 1.183 7 L HN 0.942 nan 8.230 nan 0.000 0.492 8 E N 3.810 124.005 120.200 -0.009 0.000 2.016 8 E HA -0.059 4.290 4.350 -0.001 0.000 0.200 8 E C 0.254 176.670 176.600 -0.308 0.000 0.949 8 E CA 0.940 57.297 56.400 -0.071 0.000 0.879 8 E CB 0.203 29.852 29.700 -0.086 0.000 0.846 8 E HN 0.574 nan 8.360 nan 0.000 0.507 9 N N 0.015 118.445 118.700 -0.450 0.000 2.569 9 N HA 0.252 4.992 4.740 -0.001 0.000 0.254 9 N C -1.235 173.858 175.510 -0.695 0.000 1.004 9 N CA -0.109 52.467 53.050 -0.790 0.000 0.904 9 N CB 0.564 38.798 38.487 -0.422 0.000 1.165 9 N HN 0.050 nan 8.380 nan 0.000 0.513 10 R N 1.674 121.549 120.500 -1.041 0.000 2.791 10 R HA 0.425 4.764 4.340 -0.001 0.000 0.357 10 R C -0.396 175.777 176.300 -0.212 0.000 1.173 10 R CA -0.365 55.513 56.100 -0.370 0.000 1.060 10 R CB 0.594 30.860 30.300 -0.057 0.000 1.406 10 R HN 0.418 nan 8.270 nan 0.000 0.580 11 A N 0.701 123.334 122.820 -0.312 0.000 2.304 11 A HA 0.660 4.980 4.320 -0.001 0.000 0.301 11 A C 0.265 177.802 177.584 -0.078 0.000 1.132 11 A CA -0.560 51.422 52.037 -0.091 0.000 0.819 11 A CB 0.662 19.613 19.000 -0.083 0.000 1.094 11 A HN 0.405 nan 8.150 nan 0.000 0.492 12 A N 1.146 123.945 122.820 -0.035 0.000 2.591 12 A HA 0.108 4.428 4.320 -0.001 0.000 0.244 12 A C 1.047 178.602 177.584 -0.047 0.000 1.031 12 A CA 0.342 52.358 52.037 -0.034 0.000 0.767 12 A CB -0.061 18.925 19.000 -0.023 0.000 0.942 12 A HN 0.863 nan 8.150 nan 0.000 0.514 13 Q N 1.420 121.192 119.800 -0.046 0.000 2.170 13 Q HA 0.088 4.427 4.340 -0.001 0.000 0.203 13 Q C 1.269 177.245 176.000 -0.039 0.000 0.976 13 Q CA 2.046 57.820 55.803 -0.048 0.000 0.858 13 Q CB -0.146 28.566 28.738 -0.043 0.000 0.907 13 Q HN 1.043 nan 8.270 nan 0.000 0.433 14 G N -1.277 107.504 108.800 -0.031 0.000 3.046 14 G HA2 0.080 4.040 3.960 -0.001 0.000 0.137 14 G HA3 0.080 4.040 3.960 -0.001 0.000 0.137 14 G C -1.474 173.412 174.900 -0.023 0.000 1.207 14 G CA -0.249 44.835 45.100 -0.027 0.000 1.218 14 G HN 0.089 nan 8.290 nan 0.000 0.625 15 D N 1.637 122.025 120.400 -0.020 0.000 2.359 15 D HA 0.155 4.795 4.640 -0.001 0.000 0.250 15 D C 2.010 178.300 176.300 -0.016 0.000 1.264 15 D CA -0.418 53.572 54.000 -0.018 0.000 0.911 15 D CB 0.062 40.852 40.800 -0.016 0.000 1.056 15 D HN 0.496 nan 8.370 nan 0.000 0.499 16 I N 1.360 121.920 120.570 -0.016 0.000 3.055 16 I HA -0.160 4.010 4.170 -0.001 0.000 0.277 16 I C 1.291 177.401 176.117 -0.012 0.000 1.306 16 I CA 1.312 62.604 61.300 -0.014 0.000 1.426 16 I CB -0.697 37.295 38.000 -0.014 0.000 1.081 16 I HN 0.345 nan 8.210 nan 0.000 0.502 17 T N -1.888 112.659 114.554 -0.012 0.000 3.022 17 T HA 0.554 4.903 4.350 -0.001 0.000 0.250 17 T C 0.757 175.451 174.700 -0.009 0.000 1.060 17 T CA 0.168 62.263 62.100 -0.010 0.000 1.013 17 T CB 0.027 68.889 68.868 -0.010 0.000 0.982 17 T HN 0.425 nan 8.240 nan 0.000 0.508 18 A N 1.913 124.727 122.820 -0.010 0.000 2.269 18 A HA 0.785 5.105 4.320 -0.001 0.000 0.327 18 A C -2.722 174.857 177.584 -0.010 0.000 1.112 18 A CA -2.133 49.898 52.037 -0.010 0.000 0.865 18 A CB 0.246 19.239 19.000 -0.011 0.000 1.227 18 A HN 0.254 nan 8.150 nan 0.000 0.498 19 P HA 0.285 nan 4.420 nan 0.000 0.267 19 P C 0.895 178.188 177.300 -0.010 0.000 1.209 19 P CA 1.851 64.946 63.100 -0.008 0.000 0.763 19 P CB 0.564 32.259 31.700 -0.008 0.000 0.816 20 G N 3.186 111.980 108.800 -0.010 0.000 2.196 20 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.268 20 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.268 20 G C 1.253 176.144 174.900 -0.015 0.000 0.975 20 G CA 0.402 45.494 45.100 -0.012 0.000 0.648 20 G HN 0.736 nan 8.290 nan 0.000 0.538 21 G N -0.151 108.640 108.800 -0.015 0.000 2.509 21 G HA2 0.307 4.267 3.960 -0.001 0.000 0.218 21 G HA3 0.307 4.267 3.960 -0.001 0.000 0.218 21 G C 1.598 176.487 174.900 -0.018 0.000 1.124 21 G CA 2.027 47.117 45.100 -0.017 0.000 0.776 21 G HN 1.524 nan 8.290 nan 0.000 0.547 22 A N -0.080 122.731 122.820 -0.015 0.000 2.140 22 A HA 0.393 4.713 4.320 -0.001 0.000 0.209 22 A C 1.395 178.971 177.584 -0.015 0.000 1.181 22 A CA -0.362 51.666 52.037 -0.014 0.000 0.824 22 A CB 0.059 19.054 19.000 -0.009 0.000 0.879 22 A HN 0.273 nan 8.150 nan 0.000 0.480 23 R N 0.097 120.587 120.500 -0.016 0.000 2.547 23 R HA -0.026 4.313 4.340 -0.001 0.000 0.269 23 R C 0.840 177.124 176.300 -0.027 0.000 0.968 23 R CA 0.608 56.697 56.100 -0.018 0.000 1.101 23 R CB 0.267 30.555 30.300 -0.020 0.000 0.898 23 R HN 0.457 nan 8.270 nan 0.000 0.416 24 R N 1.526 122.012 120.500 -0.024 0.000 2.164 24 R HA 0.064 4.404 4.340 -0.001 0.000 0.198 24 R C 0.065 176.332 176.300 -0.054 0.000 1.028 24 R CA 0.202 56.279 56.100 -0.038 0.000 1.083 24 R CB -0.040 30.255 30.300 -0.009 0.000 1.026 24 R HN 0.344 nan 8.270 nan 0.000 0.514 25 L N 0.232 121.435 121.223 -0.033 0.000 2.276 25 L HA 0.372 4.712 4.340 -0.001 0.000 0.286 25 L C 0.973 177.822 176.870 -0.035 0.000 1.061 25 L CA -0.197 54.622 54.840 -0.036 0.000 0.807 25 L CB 1.164 43.213 42.059 -0.017 0.000 1.177 25 L HN 0.026 nan 8.230 nan 0.000 0.429 26 T N -0.320 114.208 114.554 -0.044 0.000 3.014 26 T HA 0.400 4.750 4.350 -0.001 0.000 0.263 26 T C 0.853 175.536 174.700 -0.027 0.000 1.078 26 T CA 0.425 62.502 62.100 -0.038 0.000 1.135 26 T CB -0.275 68.565 68.868 -0.047 0.000 0.895 26 T HN 0.852 nan 8.240 nan 0.000 0.480 27 G N 0.235 109.020 108.800 -0.024 0.000 3.135 27 G HA2 0.515 4.474 3.960 -0.001 0.000 0.278 27 G HA3 0.515 4.474 3.960 -0.001 0.000 0.278 27 G C -1.912 172.981 174.900 -0.012 0.000 1.302 27 G CA -0.760 44.330 45.100 -0.017 0.000 0.880 27 G HN 0.282 nan 8.290 nan 0.000 0.574 28 D N -1.186 119.210 120.400 -0.008 0.000 2.225 28 D HA 0.433 5.073 4.640 -0.001 0.000 0.248 28 D C 0.912 177.210 176.300 -0.003 0.000 1.096 28 D CA -0.282 53.716 54.000 -0.004 0.000 0.863 28 D CB 1.655 42.454 40.800 -0.003 0.000 1.156 28 D HN 0.113 nan 8.370 nan 0.000 0.450 29 Q N 1.385 121.185 119.800 0.001 0.000 2.389 29 Q HA 0.009 4.349 4.340 -0.001 0.000 0.204 29 Q C 1.734 177.737 176.000 0.006 0.000 0.944 29 Q CA 0.545 56.351 55.803 0.004 0.000 0.908 29 Q CB -0.005 28.739 28.738 0.009 0.000 1.002 29 Q HN 0.639 nan 8.270 nan 0.000 0.493 30 T N 0.590 115.147 114.554 0.005 0.000 2.656 30 T HA -0.377 3.973 4.350 -0.001 0.000 0.262 30 T C 1.688 176.391 174.700 0.004 0.000 1.070 30 T CA 2.057 64.160 62.100 0.005 0.000 1.160 30 T CB -0.537 68.333 68.868 0.003 0.000 0.855 30 T HN 0.506 nan 8.240 nan 0.000 0.456 31 A N 1.169 123.990 122.820 0.003 0.000 1.854 31 A HA 0.327 4.646 4.320 -0.001 0.000 0.214 31 A C 2.727 180.314 177.584 0.006 0.000 1.192 31 A CA 1.839 53.878 52.037 0.002 0.000 0.611 31 A CB -1.274 17.727 19.000 0.000 0.000 0.832 31 A HN 0.568 nan 8.150 nan 0.000 0.442 32 A N -0.513 122.311 122.820 0.007 0.000 1.948 32 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 32 A C 2.121 179.718 177.584 0.021 0.000 1.177 32 A CA 1.722 53.767 52.037 0.013 0.000 0.636 32 A CB -0.546 18.461 19.000 0.011 0.000 0.815 32 A HN 0.455 nan 8.150 nan 0.000 0.449 33 L N -0.918 120.315 121.223 0.018 0.000 2.156 33 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 33 L C 2.547 179.424 176.870 0.012 0.000 1.095 33 L CA 1.339 56.191 54.840 0.020 0.000 0.770 33 L CB -0.727 41.343 42.059 0.017 0.000 0.914 33 L HN 0.450 nan 8.230 nan 0.000 0.439 34 R N -0.214 120.290 120.500 0.007 0.000 2.092 34 R HA -0.149 4.190 4.340 -0.001 0.000 0.231 34 R C 1.576 177.874 176.300 -0.003 0.000 1.119 34 R CA 1.372 57.472 56.100 -0.000 0.000 0.970 34 R CB -0.056 30.243 30.300 -0.001 0.000 0.864 34 R HN 0.406 nan 8.270 nan 0.000 0.440 35 D N -0.269 120.134 120.400 0.004 0.000 2.224 35 D HA -0.035 4.604 4.640 -0.001 0.000 0.205 35 D C 1.697 178.001 176.300 0.006 0.000 0.965 35 D CA 0.943 54.945 54.000 0.004 0.000 0.852 35 D CB -0.001 40.807 40.800 0.013 0.000 0.947 35 D HN 0.017 nan 8.370 nan 0.000 0.494 36 S N 0.276 115.988 115.700 0.020 0.000 2.428 36 S HA 0.002 4.472 4.470 -0.001 0.000 0.230 36 S C 1.117 175.694 174.600 -0.039 0.000 1.014 36 S CA 0.050 58.263 58.200 0.021 0.000 0.957 36 S CB 0.013 63.253 63.200 0.066 0.000 0.784 36 S HN 0.242 nan 8.310 nan 0.000 0.499 37 L N 2.235 123.437 121.223 -0.035 0.000 2.540 37 L HA 0.224 4.563 4.340 -0.001 0.000 0.276 37 L C 0.398 177.212 176.870 -0.092 0.000 1.212 37 L CA 0.023 54.828 54.840 -0.059 0.000 0.893 37 L CB 0.390 42.425 42.059 -0.039 0.000 1.138 37 L HN 0.115 nan 8.230 nan 0.000 0.491 38 S N 0.758 116.374 115.700 -0.139 0.000 2.579 38 S HA 0.281 4.750 4.470 -0.001 0.000 0.290 38 S C -0.676 173.735 174.600 -0.314 0.000 1.123 38 S CA -0.714 57.376 58.200 -0.184 0.000 0.894 38 S CB 1.362 64.452 63.200 -0.183 0.000 1.095 38 S HN 0.731 nan 8.310 nan 0.000 0.450 39 D N 2.013 122.229 120.400 -0.307 0.000 2.469 39 D HA 0.227 4.867 4.640 -0.001 0.000 0.215 39 D C -0.102 175.996 176.300 -0.336 0.000 1.154 39 D CA -0.241 53.473 54.000 -0.476 0.000 0.832 39 D CB -0.006 40.679 40.800 -0.192 0.000 1.008 39 D HN 0.440 nan 8.370 nan 0.000 0.506 40 K N 2.510 122.782 120.400 -0.213 0.000 2.489 40 K HA 0.129 4.449 4.320 -0.001 0.000 0.278 40 K C -2.158 174.446 176.600 0.006 0.000 1.000 40 K CA -1.072 55.169 56.287 -0.078 0.000 1.012 40 K CB 0.089 32.544 32.500 -0.075 0.000 0.903 40 K HN 0.161 nan 8.250 nan 0.000 0.485 41 P HA -0.060 nan 4.420 nan 0.000 0.264 41 P C -0.777 176.608 177.300 0.141 0.000 1.193 41 P CA -0.061 63.186 63.100 0.246 0.000 0.763 41 P CB 0.760 32.516 31.700 0.092 0.000 0.810 42 A N 4.246 127.166 122.820 0.166 0.000 2.511 42 A HA 0.027 4.346 4.320 -0.001 0.000 0.242 42 A C 1.368 178.941 177.584 -0.018 0.000 1.069 42 A CA 0.057 52.123 52.037 0.047 0.000 0.763 42 A CB -0.096 18.924 19.000 0.033 0.000 1.001 42 A HN 0.599 nan 8.150 nan 0.000 0.498 43 K N 1.063 121.434 120.400 -0.048 0.000 2.334 43 K HA 0.056 4.376 4.320 -0.001 0.000 0.195 43 K C -0.269 176.239 176.600 -0.154 0.000 1.045 43 K CA 0.600 56.848 56.287 -0.066 0.000 1.004 43 K CB 0.074 32.551 32.500 -0.039 0.000 0.837 43 K HN 0.871 nan 8.250 nan 0.000 0.510 44 N N -0.143 118.422 118.700 -0.225 0.000 2.494 44 N HA 0.357 5.096 4.740 -0.001 0.000 0.270 44 N C -1.130 174.219 175.510 -0.269 0.000 1.285 44 N CA -0.558 52.195 53.050 -0.495 0.000 0.812 44 N CB 2.231 40.133 38.487 -0.975 0.000 1.557 44 N HN -0.124 nan 8.380 nan 0.000 0.487 45 I N 1.876 122.292 120.570 -0.256 0.000 2.529 45 I HA 0.370 4.539 4.170 -0.001 0.000 0.284 45 I C -0.915 175.103 176.117 -0.165 0.000 1.088 45 I CA -0.421 60.817 61.300 -0.104 0.000 1.062 45 I CB 1.892 39.917 38.000 0.041 0.000 1.218 45 I HN 0.320 nan 8.210 nan 0.000 0.442 46 I N 6.761 127.270 120.570 -0.101 0.000 2.339 46 I HA 0.348 4.517 4.170 -0.001 0.000 0.290 46 I C -0.682 175.363 176.117 -0.121 0.000 0.994 46 I CA -0.733 60.496 61.300 -0.118 0.000 1.191 46 I CB 1.797 39.790 38.000 -0.011 0.000 1.343 46 I HN 0.335 nan 8.210 nan 0.000 0.458 47 L N 8.155 129.267 121.223 -0.185 0.000 2.298 47 L HA 0.465 4.805 4.340 -0.001 0.000 0.284 47 L C -1.068 175.708 176.870 -0.155 0.000 1.013 47 L CA -0.234 54.516 54.840 -0.150 0.000 0.824 47 L CB 0.840 42.837 42.059 -0.104 0.000 1.221 47 L HN 0.412 nan 8.230 nan 0.000 0.418 48 L N 6.839 127.970 121.223 -0.154 0.000 2.262 48 L HA 0.421 4.761 4.340 -0.001 0.000 0.288 48 L C -0.343 176.413 176.870 -0.190 0.000 1.035 48 L CA -0.327 54.425 54.840 -0.146 0.000 0.820 48 L CB 1.266 43.249 42.059 -0.127 0.000 1.204 48 L HN 0.523 nan 8.230 nan 0.000 0.424 49 I N 2.647 123.109 120.570 -0.180 0.000 2.359 49 I HA 0.329 4.499 4.170 -0.001 0.000 0.294 49 I C 0.909 176.933 176.117 -0.155 0.000 0.987 49 I CA -0.269 60.898 61.300 -0.221 0.000 1.225 49 I CB 1.746 39.610 38.000 -0.228 0.000 1.366 49 I HN 0.547 nan 8.210 nan 0.000 0.466 50 G N 4.800 113.493 108.800 -0.178 0.000 2.741 50 G HA2 0.102 4.062 3.960 -0.001 0.000 0.336 50 G HA3 0.102 4.062 3.960 -0.001 0.000 0.336 50 G C -0.038 174.771 174.900 -0.151 0.000 1.022 50 G CA -0.358 44.649 45.100 -0.156 0.000 1.193 50 G HN 0.574 nan 8.290 nan 0.000 0.455 51 D N 2.243 122.586 120.400 -0.095 0.000 2.503 51 D HA 0.215 4.854 4.640 -0.001 0.000 0.280 51 D C 1.571 177.776 176.300 -0.157 0.000 1.405 51 D CA 1.662 55.608 54.000 -0.090 0.000 1.049 51 D CB -0.053 40.768 40.800 0.034 0.000 1.127 51 D HN 0.824 nan 8.370 nan 0.000 0.551 52 G N 3.974 112.508 108.800 -0.443 0.000 2.137 52 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.237 52 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.237 52 G C 0.598 175.414 174.900 -0.140 0.000 1.002 52 G CA 0.258 45.115 45.100 -0.406 0.000 0.702 52 G HN 0.564 nan 8.290 nan 0.000 0.515 53 M N 2.001 121.499 119.600 -0.170 0.000 3.561 53 M HA 0.463 4.942 4.480 -0.001 0.000 0.230 53 M C 1.124 177.370 176.300 -0.091 0.000 1.387 53 M CA 0.382 55.612 55.300 -0.117 0.000 1.570 53 M CB -0.687 31.828 32.600 -0.143 0.000 1.057 53 M HN 0.287 nan 8.290 nan 0.000 0.607 54 G N 1.500 110.271 108.800 -0.048 0.000 2.570 54 G HA2 0.026 3.986 3.960 -0.001 0.000 0.276 54 G HA3 0.026 3.986 3.960 -0.001 0.000 0.276 54 G C -0.026 174.872 174.900 -0.003 0.000 1.346 54 G CA -0.260 44.833 45.100 -0.012 0.000 1.034 54 G HN 0.675 nan 8.290 nan 0.000 0.512 55 D N -0.951 119.462 120.400 0.022 0.000 2.123 55 D HA -0.120 4.519 4.640 -0.001 0.000 0.196 55 D C 2.584 178.899 176.300 0.025 0.000 0.992 55 D CA 1.668 55.684 54.000 0.026 0.000 0.833 55 D CB 0.025 40.848 40.800 0.039 0.000 0.954 55 D HN 0.248 nan 8.370 nan 0.000 0.455 56 S N -0.434 115.280 115.700 0.023 0.000 2.387 56 S HA -0.211 4.259 4.470 -0.001 0.000 0.230 56 S C 1.707 176.310 174.600 0.005 0.000 1.035 56 S CA 1.181 59.389 58.200 0.013 0.000 1.014 56 S CB -0.117 63.085 63.200 0.004 0.000 0.836 56 S HN 0.130 nan 8.310 nan 0.000 0.466 57 E N 1.123 121.322 120.200 -0.002 0.000 2.028 57 E HA -0.018 4.331 4.350 -0.001 0.000 0.191 57 E C 1.950 178.554 176.600 0.007 0.000 0.988 57 E CA 1.202 57.592 56.400 -0.016 0.000 0.799 57 E CB -0.384 29.291 29.700 -0.041 0.000 0.755 57 E HN 0.549 nan 8.360 nan 0.000 0.447 58 I N 0.638 121.213 120.570 0.009 0.000 2.151 58 I HA -0.333 3.837 4.170 -0.001 0.000 0.243 58 I C 2.135 178.347 176.117 0.159 0.000 1.080 58 I CA 1.596 62.933 61.300 0.061 0.000 1.339 58 I CB -0.634 37.385 38.000 0.032 0.000 1.039 58 I HN 0.136 nan 8.210 nan 0.000 0.409 59 T N 0.842 115.454 114.554 0.097 0.000 2.684 59 T HA -0.198 4.151 4.350 -0.001 0.000 0.267 59 T C 2.107 176.864 174.700 0.096 0.000 1.036 59 T CA 1.541 63.694 62.100 0.089 0.000 1.148 59 T CB -0.476 68.424 68.868 0.053 0.000 0.863 59 T HN 0.498 nan 8.240 nan 0.000 0.436 60 A N 1.576 124.444 122.820 0.080 0.000 1.892 60 A HA 0.045 4.364 4.320 -0.001 0.000 0.218 60 A C 2.647 180.322 177.584 0.153 0.000 1.188 60 A CA 2.096 54.187 52.037 0.089 0.000 0.631 60 A CB -1.171 17.856 19.000 0.044 0.000 0.822 60 A HN 0.539 nan 8.150 nan 0.000 0.447 61 A N -0.912 122.013 122.820 0.175 0.000 1.929 61 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 61 A C 2.251 180.047 177.584 0.354 0.000 1.176 61 A CA 1.496 53.691 52.037 0.263 0.000 0.628 61 A CB -0.442 18.677 19.000 0.199 0.000 0.816 61 A HN 0.533 nan 8.150 nan 0.000 0.444 62 R N -0.321 120.339 120.500 0.267 0.000 2.092 62 R HA -0.128 4.212 4.340 -0.001 0.000 0.231 62 R C 1.674 177.917 176.300 -0.095 0.000 1.119 62 R CA 1.483 57.459 56.100 -0.207 0.000 0.970 62 R CB -0.234 29.926 30.300 -0.233 0.000 0.864 62 R HN 0.485 nan 8.270 nan 0.000 0.440 63 N N -0.067 118.654 118.700 0.035 0.000 2.106 63 N HA -0.205 4.535 4.740 -0.001 0.000 0.188 63 N C 1.461 177.003 175.510 0.054 0.000 1.029 63 N CA 1.240 54.312 53.050 0.036 0.000 0.848 63 N CB -0.521 38.008 38.487 0.070 0.000 1.007 63 N HN 0.278 nan 8.380 nan 0.000 0.423 64 Y N 0.870 121.211 120.300 0.067 0.000 2.200 64 Y HA -0.025 4.524 4.550 -0.001 0.000 0.290 64 Y C 2.124 178.103 175.900 0.131 0.000 1.137 64 Y CA 1.747 59.916 58.100 0.114 0.000 1.163 64 Y CB -0.160 38.411 38.460 0.184 0.000 0.988 64 Y HN 0.076 nan 8.280 nan 0.000 0.518 65 A N -0.812 122.131 122.820 0.206 0.000 1.973 65 A HA 0.084 4.404 4.320 -0.001 0.000 0.210 65 A C 1.770 179.348 177.584 -0.010 0.000 1.200 65 A CA 1.030 53.168 52.037 0.170 0.000 0.707 65 A CB -0.063 19.168 19.000 0.385 0.000 0.862 65 A HN 0.366 nan 8.150 nan 0.000 0.461 66 E N -0.727 119.408 120.200 -0.108 0.000 2.473 66 E HA 0.325 4.675 4.350 -0.001 0.000 0.204 66 E C 0.809 177.340 176.600 -0.116 0.000 0.994 66 E CA 0.694 57.002 56.400 -0.152 0.000 0.945 66 E CB 0.327 29.834 29.700 -0.321 0.000 0.990 66 E HN 0.722 nan 8.360 nan 0.000 0.493 67 G N 0.922 109.661 108.800 -0.102 0.000 2.712 67 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 67 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 67 G C 0.847 175.708 174.900 -0.064 0.000 1.321 67 G CA -0.077 44.977 45.100 -0.076 0.000 0.813 67 G HN 0.218 nan 8.290 nan 0.000 0.599 68 A N 0.299 123.097 122.820 -0.038 0.000 1.948 68 A HA 0.198 4.518 4.320 -0.001 0.000 0.220 68 A C 2.680 180.250 177.584 -0.024 0.000 1.177 68 A CA 2.706 54.730 52.037 -0.023 0.000 0.636 68 A CB -0.614 18.380 19.000 -0.010 0.000 0.815 68 A HN 2.422 nan 8.150 nan 0.000 0.449 69 G N -0.985 107.800 108.800 -0.026 0.000 3.088 69 G HA2 0.399 4.358 3.960 -0.001 0.000 0.212 69 G HA3 0.399 4.358 3.960 -0.001 0.000 0.212 69 G C 0.764 175.655 174.900 -0.015 0.000 1.173 69 G CA 0.624 45.714 45.100 -0.018 0.000 0.779 69 G HN 0.743 nan 8.290 nan 0.000 0.540 70 G N -0.324 108.453 108.800 -0.038 0.000 2.525 70 G HA2 0.447 4.407 3.960 -0.001 0.000 0.276 70 G HA3 0.447 4.407 3.960 -0.001 0.000 0.276 70 G C -0.914 174.008 174.900 0.037 0.000 1.388 70 G CA -0.555 44.520 45.100 -0.041 0.000 1.050 70 G HN 0.448 nan 8.290 nan 0.000 0.520 71 F N -1.662 118.161 119.950 -0.211 0.000 2.639 71 F HA 0.523 5.049 4.527 -0.001 0.000 0.320 71 F C -1.864 173.843 175.800 -0.154 0.000 1.128 71 F CA -1.478 56.436 58.000 -0.145 0.000 1.037 71 F CB 1.041 40.004 39.000 -0.062 0.000 1.288 71 F HN 0.296 nan 8.300 nan 0.000 0.463 72 F N 6.199 125.768 119.950 -0.635 0.000 2.445 72 F HA 0.384 4.910 4.527 -0.001 0.000 0.359 72 F C 1.443 176.689 175.800 -0.924 0.000 1.101 72 F CA -0.173 57.499 58.000 -0.547 0.000 1.177 72 F CB 1.398 40.187 39.000 -0.352 0.000 1.110 72 F HN 0.576 nan 8.300 nan 0.000 0.522 73 K N 2.031 122.290 120.400 -0.235 0.000 2.147 73 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 73 K C 1.870 178.384 176.600 -0.143 0.000 1.049 73 K CA 1.292 57.497 56.287 -0.137 0.000 0.936 73 K CB -0.038 32.501 32.500 0.065 0.000 0.722 73 K HN 0.899 nan 8.250 nan 0.000 0.446 74 G N 0.582 109.304 108.800 -0.130 0.000 2.789 74 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.207 74 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.207 74 G C 1.432 176.230 174.900 -0.170 0.000 1.153 74 G CA -0.238 44.786 45.100 -0.126 0.000 0.847 74 G HN 0.017 nan 8.290 nan 0.000 0.615 75 I N 1.511 121.950 120.570 -0.217 0.000 2.208 75 I HA -0.126 4.044 4.170 -0.001 0.000 0.245 75 I C 1.708 177.733 176.117 -0.153 0.000 1.097 75 I CA 1.281 62.443 61.300 -0.231 0.000 1.363 75 I CB -0.031 37.711 38.000 -0.431 0.000 1.051 75 I HN 0.080 nan 8.210 nan 0.000 0.413 76 D N 0.809 121.095 120.400 -0.191 0.000 2.346 76 D HA 0.086 4.725 4.640 -0.001 0.000 0.206 76 D C 1.661 177.894 176.300 -0.112 0.000 1.001 76 D CA 0.516 54.410 54.000 -0.176 0.000 0.871 76 D CB 0.223 40.873 40.800 -0.251 0.000 0.943 76 D HN 0.239 nan 8.370 nan 0.000 0.518 77 A N 0.607 123.315 122.820 -0.187 0.000 2.281 77 A HA 0.178 4.497 4.320 -0.001 0.000 0.231 77 A C 0.337 177.928 177.584 0.013 0.000 1.317 77 A CA -0.010 52.069 52.037 0.069 0.000 0.959 77 A CB -0.717 18.349 19.000 0.110 0.000 0.900 77 A HN 0.057 nan 8.150 nan 0.000 0.497 78 L N 0.773 122.003 121.223 0.011 0.000 2.280 78 L HA 0.335 4.675 4.340 -0.001 0.000 0.287 78 L C -1.099 175.809 176.870 0.063 0.000 1.023 78 L CA -1.523 53.330 54.840 0.022 0.000 0.819 78 L CB 1.784 43.853 42.059 0.017 0.000 1.212 78 L HN 0.102 nan 8.230 nan 0.000 0.420 79 P HA -0.145 nan 4.420 nan 0.000 0.218 79 P C 0.134 177.479 177.300 0.075 0.000 1.148 79 P CA 1.162 64.318 63.100 0.093 0.000 0.822 79 P CB 0.452 32.226 31.700 0.124 0.000 0.784 80 L N 0.680 121.948 121.223 0.075 0.000 2.287 80 L HA 0.364 4.704 4.340 -0.001 0.000 0.287 80 L C 0.497 177.380 176.870 0.021 0.000 1.022 80 L CA -0.483 54.383 54.840 0.043 0.000 0.814 80 L CB 1.602 43.682 42.059 0.035 0.000 1.217 80 L HN -0.031 nan 8.230 nan 0.000 0.420 81 T N -0.344 114.220 114.554 0.017 0.000 2.916 81 T HA 0.930 5.279 4.350 -0.001 0.000 0.292 81 T C -0.150 174.554 174.700 0.006 0.000 1.055 81 T CA -0.682 61.421 62.100 0.004 0.000 1.009 81 T CB 2.628 71.504 68.868 0.014 0.000 1.118 81 T HN 0.736 nan 8.240 nan 0.000 0.497 82 G N 0.230 109.028 108.800 -0.003 0.000 2.548 82 G HA2 0.574 4.534 3.960 -0.001 0.000 0.301 82 G HA3 0.574 4.534 3.960 -0.001 0.000 0.301 82 G C -2.232 172.688 174.900 0.033 0.000 1.349 82 G CA -0.923 44.188 45.100 0.019 0.000 0.792 82 G HN 0.746 nan 8.290 nan 0.000 0.481 83 Q N -0.763 119.088 119.800 0.085 0.000 2.365 83 Q HA 0.685 5.024 4.340 -0.001 0.000 0.269 83 Q C -1.433 174.725 176.000 0.264 0.000 1.061 83 Q CA -0.741 55.154 55.803 0.153 0.000 0.816 83 Q CB 2.452 31.270 28.738 0.133 0.000 1.325 83 Q HN 0.761 nan 8.270 nan 0.000 0.446 84 Y N -1.896 118.462 120.300 0.097 0.000 2.470 84 Y HA 0.704 5.253 4.550 -0.001 0.000 0.341 84 Y C -0.730 175.278 175.900 0.180 0.000 1.021 84 Y CA -1.863 56.307 58.100 0.116 0.000 1.025 84 Y CB 0.370 38.887 38.460 0.094 0.000 1.266 84 Y HN 0.561 nan 8.280 nan 0.000 0.448 85 T N 0.675 115.264 114.554 0.059 0.000 2.907 85 T HA 0.367 4.716 4.350 -0.001 0.000 0.298 85 T C -0.166 174.374 174.700 -0.267 0.000 1.017 85 T CA 0.343 62.414 62.100 -0.048 0.000 1.118 85 T CB 0.312 69.244 68.868 0.108 0.000 0.948 85 T HN 1.021 nan 8.240 nan 0.000 0.531 86 H N -0.952 117.966 119.070 -0.253 0.000 3.007 86 H HA 0.295 4.850 4.556 -0.001 0.000 0.251 86 H C -0.171 175.003 175.328 -0.256 0.000 1.188 86 H CA -1.177 54.671 56.048 -0.333 0.000 1.017 86 H CB -1.039 28.566 29.762 -0.261 0.000 1.805 86 H HN 0.713 nan 8.280 nan 0.000 0.659 87 Y N 0.915 121.086 120.300 -0.214 0.000 2.709 87 Y HA 0.459 5.009 4.550 -0.001 0.000 0.348 87 Y C 0.473 176.330 175.900 -0.071 0.000 1.267 87 Y CA -0.761 57.262 58.100 -0.127 0.000 1.486 87 Y CB 0.255 38.648 38.460 -0.112 0.000 1.356 87 Y HN 0.298 nan 8.280 nan 0.000 0.639 88 A N 3.398 126.268 122.820 0.084 0.000 2.326 88 A HA 0.745 5.065 4.320 -0.001 0.000 0.303 88 A C -0.857 176.774 177.584 0.079 0.000 1.164 88 A CA -1.060 50.992 52.037 0.025 0.000 0.929 88 A CB 0.709 19.714 19.000 0.008 0.000 1.363 88 A HN 0.769 nan 8.150 nan 0.000 0.498 89 L N 0.903 122.145 121.223 0.032 0.000 2.333 89 L HA 0.361 4.700 4.340 -0.001 0.000 0.269 89 L C -0.296 176.585 176.870 0.019 0.000 1.010 89 L CA -0.626 54.228 54.840 0.023 0.000 0.818 89 L CB 1.713 43.785 42.059 0.023 0.000 1.306 89 L HN 0.843 nan 8.230 nan 0.000 0.430 90 N N 1.894 120.584 118.700 -0.017 0.000 2.444 90 N HA 0.037 4.777 4.740 -0.001 0.000 0.271 90 N C 0.635 176.135 175.510 -0.017 0.000 1.069 90 N CA -0.022 53.016 53.050 -0.020 0.000 0.965 90 N CB 1.636 40.093 38.487 -0.050 0.000 1.092 90 N HN 0.611 nan 8.380 nan 0.000 0.476 91 K N 3.570 123.953 120.400 -0.029 0.000 2.063 91 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 91 K C 1.209 177.735 176.600 -0.124 0.000 1.048 91 K CA 1.529 57.734 56.287 -0.137 0.000 0.928 91 K CB 0.247 32.525 32.500 -0.370 0.000 0.713 91 K HN 0.510 nan 8.250 nan 0.000 0.442 92 K N -0.772 119.574 120.400 -0.090 0.000 2.076 92 K HA -0.054 4.266 4.320 -0.001 0.000 0.204 92 K C 2.127 178.705 176.600 -0.037 0.000 1.051 92 K CA 1.672 57.921 56.287 -0.062 0.000 0.949 92 K CB 0.082 32.550 32.500 -0.053 0.000 0.726 92 K HN 0.342 nan 8.250 nan 0.000 0.443 93 T N -3.064 111.468 114.554 -0.036 0.000 3.051 93 T HA 0.121 4.471 4.350 -0.001 0.000 0.255 93 T C 1.436 176.123 174.700 -0.022 0.000 1.085 93 T CA 0.556 62.641 62.100 -0.025 0.000 1.109 93 T CB 0.278 69.129 68.868 -0.028 0.000 0.921 93 T HN 0.297 nan 8.240 nan 0.000 0.488 94 G N 1.410 110.192 108.800 -0.030 0.000 2.179 94 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.257 94 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.257 94 G C -0.084 174.800 174.900 -0.027 0.000 1.010 94 G CA 0.518 45.602 45.100 -0.026 0.000 0.736 94 G HN 0.719 nan 8.290 nan 0.000 0.513 95 K N -0.026 120.346 120.400 -0.046 0.000 2.185 95 K HA 0.565 4.884 4.320 -0.001 0.000 0.240 95 K C -2.473 174.046 176.600 -0.134 0.000 0.983 95 K CA -2.301 53.939 56.287 -0.079 0.000 0.873 95 K CB 1.543 33.999 32.500 -0.073 0.000 1.118 95 K HN -0.034 nan 8.250 nan 0.000 0.441 96 P HA 0.048 nan 4.420 nan 0.000 0.274 96 P C -1.372 175.568 177.300 -0.600 0.000 1.231 96 P CA -0.087 62.770 63.100 -0.406 0.000 0.790 96 P CB 0.564 31.852 31.700 -0.687 0.000 0.951 97 D N 1.331 121.477 120.400 -0.424 0.000 2.462 97 D HA 0.143 4.783 4.640 -0.001 0.000 0.245 97 D C 0.175 176.310 176.300 -0.276 0.000 1.122 97 D CA -0.473 53.331 54.000 -0.327 0.000 0.864 97 D CB 0.496 41.233 40.800 -0.104 0.000 1.098 97 D HN 0.248 nan 8.370 nan 0.000 0.541 98 Y N 1.505 121.829 120.300 0.041 0.000 2.403 98 Y HA -0.011 4.539 4.550 -0.001 0.000 0.291 98 Y C 1.168 177.102 175.900 0.057 0.000 1.143 98 Y CA 0.394 58.519 58.100 0.042 0.000 1.257 98 Y CB 0.128 38.586 38.460 -0.003 0.000 0.984 98 Y HN 0.149 nan 8.280 nan 0.000 0.550 99 V N 0.738 120.737 119.914 0.142 0.000 2.305 99 V HA 0.162 4.282 4.120 -0.001 0.000 0.275 99 V C 0.290 176.442 176.094 0.097 0.000 1.020 99 V CA -0.931 61.450 62.300 0.134 0.000 0.811 99 V CB 0.960 32.847 31.823 0.107 0.000 1.031 99 V HN 0.107 nan 8.190 nan 0.000 0.439 100 T N 3.402 118.046 114.554 0.149 0.000 2.860 100 T HA 0.217 4.566 4.350 -0.001 0.000 0.299 100 T C 0.032 174.807 174.700 0.126 0.000 1.045 100 T CA -0.367 61.806 62.100 0.122 0.000 1.071 100 T CB 0.687 69.652 68.868 0.162 0.000 0.985 100 T HN 0.880 nan 8.240 nan 0.000 0.537 101 D N 1.282 121.725 120.400 0.072 0.000 2.529 101 D HA 0.163 4.803 4.640 -0.001 0.000 0.273 101 D C 1.348 177.770 176.300 0.203 0.000 1.197 101 D CA -0.678 53.364 54.000 0.070 0.000 1.070 101 D CB 0.288 41.070 40.800 -0.029 0.000 1.134 101 D HN 0.564 nan 8.370 nan 0.000 0.590 102 C N -0.320 119.150 119.300 0.284 0.000 2.409 102 C HA 0.055 4.515 4.460 -0.001 0.000 0.284 102 C C 2.512 177.558 174.990 0.092 0.000 1.354 102 C CA 1.256 60.443 59.018 0.282 0.000 1.787 102 C CB -1.553 26.365 27.740 0.298 0.000 1.900 102 C HN 0.700 nan 8.230 nan 0.000 0.520 103 A N 0.031 122.858 122.820 0.012 0.000 1.871 103 A HA 0.335 4.655 4.320 -0.001 0.000 0.211 103 A C 2.353 179.828 177.584 -0.180 0.000 1.207 103 A CA 1.244 53.221 52.037 -0.100 0.000 0.620 103 A CB -1.079 17.864 19.000 -0.095 0.000 0.860 103 A HN 0.463 nan 8.150 nan 0.000 0.450 104 A N 0.722 123.453 122.820 -0.149 0.000 1.940 104 A HA -0.151 4.168 4.320 -0.001 0.000 0.219 104 A C 2.484 179.962 177.584 -0.177 0.000 1.176 104 A CA 2.621 54.549 52.037 -0.181 0.000 0.631 104 A CB -0.985 17.939 19.000 -0.128 0.000 0.814 104 A HN 0.905 nan 8.150 nan 0.000 0.446 105 S N 0.140 115.777 115.700 -0.105 0.000 2.368 105 S HA 0.081 4.550 4.470 -0.001 0.000 0.224 105 S C 2.123 176.470 174.600 -0.422 0.000 1.029 105 S CA 1.156 59.325 58.200 -0.052 0.000 0.988 105 S CB -0.787 62.519 63.200 0.177 0.000 0.838 105 S HN 0.932 nan 8.310 nan 0.000 0.462 106 A N 1.570 123.967 122.820 -0.706 0.000 2.019 106 A HA 0.001 4.320 4.320 -0.001 0.000 0.219 106 A C 2.289 179.146 177.584 -1.212 0.000 1.164 106 A CA 1.870 53.004 52.037 -1.504 0.000 0.644 106 A CB -1.255 17.314 19.000 -0.719 0.000 0.805 106 A HN 0.582 nan 8.150 nan 0.000 0.449 107 T N -0.336 113.833 114.554 -0.641 0.000 2.976 107 T HA 0.198 4.547 4.350 -0.001 0.000 0.257 107 T C 2.270 176.749 174.700 -0.367 0.000 1.051 107 T CA 0.925 62.760 62.100 -0.441 0.000 1.141 107 T CB -0.288 68.394 68.868 -0.309 0.000 0.881 107 T HN 0.547 nan 8.240 nan 0.000 0.461 108 A N 1.681 124.328 122.820 -0.288 0.000 1.908 108 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 108 A C 2.111 179.698 177.584 0.005 0.000 1.181 108 A CA 1.912 53.866 52.037 -0.138 0.000 0.627 108 A CB -1.039 17.913 19.000 -0.080 0.000 0.818 108 A HN 0.858 nan 8.150 nan 0.000 0.445 109 W N 0.406 121.737 121.300 0.052 0.000 3.003 109 W HA 0.162 4.822 4.660 -0.001 0.000 0.257 109 W C 1.744 178.401 176.519 0.231 0.000 1.308 109 W CA 0.928 58.377 57.345 0.172 0.000 1.529 109 W CB -0.715 28.866 29.460 0.201 0.000 1.115 109 W HN 0.327 nan 8.180 nan 0.000 0.659 110 S N -0.344 115.285 115.700 -0.118 0.000 2.503 110 S HA 0.029 4.499 4.470 -0.001 0.000 0.215 110 S C 1.503 176.142 174.600 0.065 0.000 1.003 110 S CA 0.961 59.197 58.200 0.059 0.000 0.910 110 S CB -0.762 62.330 63.200 -0.180 0.000 0.790 110 S HN 0.310 nan 8.310 nan 0.000 0.514 111 T N -3.776 110.551 114.554 -0.379 0.000 2.964 111 T HA 0.511 4.861 4.350 -0.001 0.000 0.250 111 T C 1.486 175.177 174.700 -1.683 0.000 0.982 111 T CA 0.662 62.288 62.100 -0.790 0.000 0.959 111 T CB -0.019 68.641 68.868 -0.346 0.000 1.141 111 T HN 1.277 nan 8.240 nan 0.000 0.494 112 G N 0.910 109.018 108.800 -1.153 0.000 2.149 112 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.235 112 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.235 112 G C -0.047 174.730 174.900 -0.205 0.000 1.018 112 G CA 0.145 44.868 45.100 -0.629 0.000 0.728 112 G HN 1.486 nan 8.290 nan 0.000 0.508 113 V N -1.120 118.629 119.914 -0.274 0.000 2.888 113 V HA 0.760 4.879 4.120 -0.001 0.000 0.309 113 V C -0.436 175.546 176.094 -0.186 0.000 1.114 113 V CA -1.362 60.807 62.300 -0.220 0.000 0.940 113 V CB 1.837 33.439 31.823 -0.368 0.000 1.021 113 V HN 0.174 nan 8.190 nan 0.000 0.426 114 K N 2.893 123.212 120.400 -0.135 0.000 2.237 114 K HA 0.534 4.854 4.320 -0.001 0.000 0.270 114 K C -0.102 176.426 176.600 -0.119 0.000 1.015 114 K CA 0.068 56.278 56.287 -0.128 0.000 0.949 114 K CB 1.487 33.940 32.500 -0.080 0.000 0.976 114 K HN 0.945 nan 8.250 nan 0.000 0.472 115 T N 0.679 115.156 114.554 -0.128 0.000 2.812 115 T HA 0.450 4.800 4.350 -0.001 0.000 0.294 115 T C -1.206 173.435 174.700 -0.098 0.000 1.159 115 T CA -0.792 61.230 62.100 -0.130 0.000 1.008 115 T CB 0.421 69.150 68.868 -0.233 0.000 1.289 115 T HN 0.393 nan 8.240 nan 0.000 0.514 116 Y N 1.241 121.500 120.300 -0.069 0.000 2.326 116 Y HA 0.558 5.107 4.550 -0.001 0.000 0.333 116 Y C 0.492 176.364 175.900 -0.046 0.000 1.240 116 Y CA -1.262 56.804 58.100 -0.057 0.000 1.365 116 Y CB -0.106 38.321 38.460 -0.055 0.000 1.289 116 Y HN 0.376 nan 8.280 nan 0.000 0.548 117 N N 1.880 120.615 118.700 0.059 0.000 2.411 117 N HA 0.267 5.007 4.740 -0.001 0.000 0.265 117 N C 0.956 176.473 175.510 0.012 0.000 1.266 117 N CA 1.252 54.300 53.050 -0.004 0.000 0.889 117 N CB 0.744 39.245 38.487 0.022 0.000 1.069 117 N HN 1.099 nan 8.380 nan 0.000 0.476 118 G N -0.043 108.699 108.800 -0.097 0.000 2.184 118 G HA2 -0.121 3.839 3.960 -0.001 0.000 0.206 118 G HA3 -0.121 3.839 3.960 -0.001 0.000 0.206 118 G C 0.059 174.851 174.900 -0.181 0.000 0.995 118 G CA 0.028 45.091 45.100 -0.062 0.000 0.651 118 G HN 0.864 nan 8.290 nan 0.000 0.511 119 A N 0.085 122.619 122.820 -0.477 0.000 2.303 119 A HA 0.869 5.188 4.320 -0.001 0.000 0.317 119 A C -0.105 177.299 177.584 -0.299 0.000 1.149 119 A CA -0.379 51.336 52.037 -0.537 0.000 0.822 119 A CB 0.891 19.228 19.000 -1.105 0.000 1.131 119 A HN 0.814 nan 8.150 nan 0.000 0.493 120 L N 2.271 123.378 121.223 -0.193 0.000 2.401 120 L HA 0.513 4.853 4.340 -0.001 0.000 0.263 120 L C 1.061 177.839 176.870 -0.154 0.000 1.004 120 L CA 0.237 54.969 54.840 -0.179 0.000 0.881 120 L CB 1.317 43.285 42.059 -0.153 0.000 1.219 120 L HN 1.253 nan 8.230 nan 0.000 0.441 121 G N 2.475 111.189 108.800 -0.144 0.000 2.184 121 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.264 121 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.264 121 G C 0.030 175.077 174.900 0.244 0.000 0.975 121 G CA 0.329 45.435 45.100 0.010 0.000 0.642 121 G HN 0.628 nan 8.290 nan 0.000 0.536 122 V N -1.094 118.883 119.914 0.105 0.000 2.715 122 V HA 0.832 4.951 4.120 -0.001 0.000 0.310 122 V C 0.246 176.399 176.094 0.098 0.000 1.054 122 V CA -0.355 62.027 62.300 0.137 0.000 0.928 122 V CB 1.909 33.797 31.823 0.108 0.000 1.007 122 V HN 0.368 nan 8.190 nan 0.000 0.437 123 D N 3.906 124.423 120.400 0.196 0.000 2.469 123 D HA 0.221 4.861 4.640 -0.001 0.000 0.278 123 D C 1.387 177.773 176.300 0.143 0.000 1.231 123 D CA -0.052 54.010 54.000 0.104 0.000 1.075 123 D CB 0.378 41.253 40.800 0.124 0.000 1.121 123 D HN 0.665 nan 8.370 nan 0.000 0.571 124 I N -2.826 117.764 120.570 0.034 0.000 2.614 124 I HA -0.152 4.018 4.170 -0.001 0.000 0.258 124 I C 1.425 177.502 176.117 -0.067 0.000 1.189 124 I CA 0.918 62.264 61.300 0.075 0.000 1.462 124 I CB -0.652 37.281 38.000 -0.112 0.000 1.092 124 I HN 0.208 nan 8.210 nan 0.000 0.442 125 H N 1.778 120.927 119.070 0.132 0.000 2.548 125 H HA 0.116 4.672 4.556 -0.001 0.000 0.268 125 H C 0.548 175.926 175.328 0.083 0.000 0.975 125 H CA 0.731 56.826 56.048 0.078 0.000 1.195 125 H CB 0.030 29.834 29.762 0.070 0.000 1.397 125 H HN 0.543 nan 8.280 nan 0.000 0.572 126 E N -0.771 119.560 120.200 0.219 0.000 3.898 126 E HA -0.148 4.201 4.350 -0.001 0.000 0.328 126 E C -0.267 176.400 176.600 0.112 0.000 0.770 126 E CA 0.255 56.765 56.400 0.183 0.000 1.267 126 E CB -1.062 28.721 29.700 0.137 0.000 1.646 126 E HN 0.160 nan 8.360 nan 0.000 0.420 127 K N 1.965 122.432 120.400 0.113 0.000 2.144 127 K HA 0.226 4.545 4.320 -0.001 0.000 0.270 127 K C -0.242 176.252 176.600 -0.177 0.000 1.005 127 K CA -0.301 55.968 56.287 -0.031 0.000 0.932 127 K CB 0.613 33.090 32.500 -0.037 0.000 1.021 127 K HN 0.021 nan 8.250 nan 0.000 0.462 128 D N 1.903 122.114 120.400 -0.315 0.000 2.264 128 D HA 0.199 4.838 4.640 -0.001 0.000 0.249 128 D C -0.044 175.843 176.300 -0.688 0.000 1.070 128 D CA 0.048 53.818 54.000 -0.383 0.000 0.912 128 D CB 0.698 41.199 40.800 -0.497 0.000 1.193 128 D HN 0.407 nan 8.370 nan 0.000 0.427 129 H N -0.294 118.738 119.070 -0.064 0.000 2.768 129 H HA 0.329 4.885 4.556 -0.001 0.000 0.371 129 H C -2.396 172.956 175.328 0.041 0.000 1.151 129 H CA -1.706 54.319 56.048 -0.037 0.000 1.165 129 H CB 1.826 31.555 29.762 -0.055 0.000 1.722 129 H HN 0.004 nan 8.280 nan 0.000 0.543 130 P HA -0.025 nan 4.420 nan 0.000 0.268 130 P C 0.334 177.727 177.300 0.156 0.000 1.204 130 P CA 0.079 63.256 63.100 0.128 0.000 0.768 130 P CB 0.510 32.263 31.700 0.087 0.000 0.842 131 T N 0.221 114.858 114.554 0.138 0.000 2.902 131 T HA 0.212 4.561 4.350 -0.001 0.000 0.280 131 T C 1.085 175.820 174.700 0.059 0.000 0.992 131 T CA -0.536 61.623 62.100 0.098 0.000 1.015 131 T CB 0.407 69.279 68.868 0.007 0.000 1.044 131 T HN 0.159 nan 8.240 nan 0.000 0.520 132 I N 1.125 121.704 120.570 0.015 0.000 2.614 132 I HA 0.054 4.224 4.170 -0.001 0.000 0.258 132 I C 1.909 177.678 176.117 -0.580 0.000 1.189 132 I CA 0.935 62.048 61.300 -0.312 0.000 1.462 132 I CB -0.705 37.035 38.000 -0.434 0.000 1.092 132 I HN 0.791 nan 8.210 nan 0.000 0.442 133 L N 0.146 121.093 121.223 -0.459 0.000 2.023 133 L HA -0.167 4.173 4.340 -0.001 0.000 0.205 133 L C 2.389 179.188 176.870 -0.119 0.000 1.073 133 L CA 1.571 56.221 54.840 -0.317 0.000 0.745 133 L CB -0.537 41.516 42.059 -0.010 0.000 0.900 133 L HN 0.226 nan 8.230 nan 0.000 0.435 134 E N -0.362 119.806 120.200 -0.053 0.000 2.058 134 E HA -0.298 4.051 4.350 -0.001 0.000 0.194 134 E C 2.190 178.778 176.600 -0.020 0.000 0.997 134 E CA 1.917 58.317 56.400 0.000 0.000 0.801 134 E CB -0.283 29.446 29.700 0.047 0.000 0.746 134 E HN 0.557 nan 8.360 nan 0.000 0.450 135 M N 0.404 119.972 119.600 -0.053 0.000 2.117 135 M HA -0.137 4.342 4.480 -0.001 0.000 0.262 135 M C 2.516 178.774 176.300 -0.071 0.000 1.065 135 M CA 1.327 56.591 55.300 -0.061 0.000 1.114 135 M CB -0.233 32.316 32.600 -0.085 0.000 1.361 135 M HN 0.146 nan 8.290 nan 0.000 0.408 136 A N 0.327 123.082 122.820 -0.108 0.000 1.908 136 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 136 A C 2.159 179.751 177.584 0.012 0.000 1.181 136 A CA 1.840 53.849 52.037 -0.048 0.000 0.627 136 A CB -0.611 18.375 19.000 -0.025 0.000 0.818 136 A HN 0.399 nan 8.150 nan 0.000 0.445 137 K N -0.632 119.780 120.400 0.019 0.000 2.026 137 K HA -0.096 4.224 4.320 -0.001 0.000 0.208 137 K C 2.335 178.949 176.600 0.024 0.000 1.048 137 K CA 1.119 57.429 56.287 0.037 0.000 0.929 137 K CB -0.322 32.203 32.500 0.042 0.000 0.713 137 K HN 0.418 nan 8.250 nan 0.000 0.439 138 A N 1.227 124.055 122.820 0.012 0.000 1.883 138 A HA -0.158 4.161 4.320 -0.001 0.000 0.217 138 A C 2.233 179.822 177.584 0.008 0.000 1.186 138 A CA 2.044 54.087 52.037 0.010 0.000 0.624 138 A CB -0.821 18.181 19.000 0.005 0.000 0.822 138 A HN 0.427 nan 8.150 nan 0.000 0.444 139 A N -1.900 120.921 122.820 0.001 0.000 2.272 139 A HA 0.311 4.630 4.320 -0.001 0.000 0.213 139 A C 1.966 179.558 177.584 0.013 0.000 1.183 139 A CA 1.518 53.555 52.037 0.001 0.000 0.719 139 A CB -1.192 17.802 19.000 -0.012 0.000 0.771 139 A HN 2.079 nan 8.150 nan 0.000 0.484 140 G N -2.162 106.652 108.800 0.022 0.000 2.175 140 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.244 140 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.244 140 G C 0.217 175.145 174.900 0.047 0.000 0.982 140 G CA 0.286 45.404 45.100 0.030 0.000 0.641 140 G HN 0.420 nan 8.290 nan 0.000 0.527 141 L N 0.282 121.540 121.223 0.057 0.000 2.482 141 L HA 0.662 5.002 4.340 -0.001 0.000 0.242 141 L C 1.213 178.155 176.870 0.120 0.000 1.210 141 L CA -0.158 54.738 54.840 0.093 0.000 0.819 141 L CB 0.479 42.598 42.059 0.101 0.000 1.203 141 L HN 0.331 nan 8.230 nan 0.000 0.495 142 A N 0.037 122.965 122.820 0.180 0.000 2.303 142 A HA 0.625 4.945 4.320 -0.001 0.000 0.317 142 A C -0.205 177.509 177.584 0.217 0.000 1.149 142 A CA -0.357 51.783 52.037 0.172 0.000 0.822 142 A CB 0.833 19.937 19.000 0.173 0.000 1.131 142 A HN 0.705 nan 8.150 nan 0.000 0.493 143 T N -0.718 113.933 114.554 0.162 0.000 2.829 143 T HA 0.751 5.100 4.350 -0.001 0.000 0.280 143 T C -0.126 174.647 174.700 0.123 0.000 0.999 143 T CA -0.140 62.087 62.100 0.212 0.000 0.983 143 T CB 1.775 70.766 68.868 0.204 0.000 0.968 143 T HN 1.425 nan 8.240 nan 0.000 0.446 144 G N 1.239 110.107 108.800 0.113 0.000 2.719 144 G HA2 0.518 4.478 3.960 -0.001 0.000 0.298 144 G HA3 0.518 4.478 3.960 -0.001 0.000 0.298 144 G C -1.530 173.388 174.900 0.028 0.000 1.433 144 G CA -0.814 44.297 45.100 0.018 0.000 1.034 144 G HN 0.737 nan 8.290 nan 0.000 0.517 145 N N 1.857 120.584 118.700 0.046 0.000 2.617 145 N HA 0.428 5.167 4.740 -0.001 0.000 0.263 145 N C -1.056 174.477 175.510 0.039 0.000 1.074 145 N CA -0.275 52.814 53.050 0.066 0.000 0.841 145 N CB 1.789 40.339 38.487 0.105 0.000 1.221 145 N HN 0.230 nan 8.380 nan 0.000 0.529 146 V N 1.489 121.412 119.914 0.016 0.000 2.483 146 V HA 0.744 4.864 4.120 -0.001 0.000 0.295 146 V C 0.020 176.129 176.094 0.026 0.000 1.035 146 V CA -0.518 61.793 62.300 0.018 0.000 0.896 146 V CB 1.406 33.222 31.823 -0.011 0.000 0.986 146 V HN 0.663 nan 8.190 nan 0.000 0.447 147 S N 1.752 117.476 115.700 0.040 0.000 2.547 147 S HA 0.402 4.871 4.470 -0.001 0.000 0.270 147 S C 0.576 175.203 174.600 0.045 0.000 1.150 147 S CA 0.157 58.380 58.200 0.039 0.000 0.850 147 S CB 2.138 65.368 63.200 0.049 0.000 1.118 147 S HN 0.946 nan 8.310 nan 0.000 0.461 148 T N 0.767 115.339 114.554 0.031 0.000 3.100 148 T HA 0.527 4.877 4.350 -0.001 0.000 0.253 148 T C 0.836 175.563 174.700 0.045 0.000 1.118 148 T CA 0.438 62.556 62.100 0.031 0.000 1.058 148 T CB -0.025 68.845 68.868 0.003 0.000 0.953 148 T HN 0.786 nan 8.240 nan 0.000 0.515 149 A N 1.364 124.214 122.820 0.051 0.000 2.378 149 A HA 0.622 4.942 4.320 -0.001 0.000 0.293 149 A C -0.069 177.547 177.584 0.054 0.000 1.250 149 A CA -0.911 51.162 52.037 0.060 0.000 0.915 149 A CB 0.451 19.493 19.000 0.070 0.000 1.402 149 A HN 0.467 nan 8.150 nan 0.000 0.502 150 E N -0.589 119.644 120.200 0.056 0.000 2.383 150 E HA 0.209 4.558 4.350 -0.001 0.000 0.264 150 E C 0.371 176.964 176.600 -0.011 0.000 1.050 150 E CA -0.149 56.272 56.400 0.035 0.000 0.896 150 E CB 0.539 30.270 29.700 0.052 0.000 0.982 150 E HN 0.495 nan 8.360 nan 0.000 0.424 151 L N 2.050 123.265 121.223 -0.013 0.000 2.362 151 L HA -0.200 4.139 4.340 -0.001 0.000 0.219 151 L C 1.831 178.626 176.870 -0.125 0.000 1.134 151 L CA 1.049 55.873 54.840 -0.027 0.000 0.807 151 L CB -0.167 41.908 42.059 0.026 0.000 0.927 151 L HN 0.541 nan 8.230 nan 0.000 0.447 152 Q N -0.822 118.821 119.800 -0.262 0.000 2.435 152 Q HA -0.038 4.301 4.340 -0.001 0.000 0.207 152 Q C 0.489 176.121 176.000 -0.613 0.000 0.956 152 Q CA 0.259 55.703 55.803 -0.599 0.000 0.917 152 Q CB -0.023 28.034 28.738 -1.135 0.000 0.997 152 Q HN 0.288 nan 8.270 nan 0.000 0.497 153 D N -0.758 119.478 120.400 -0.273 0.000 2.361 153 D HA 0.098 4.738 4.640 -0.001 0.000 0.239 153 D C 0.905 177.185 176.300 -0.033 0.000 1.200 153 D CA 0.549 54.518 54.000 -0.052 0.000 0.915 153 D CB 0.787 41.623 40.800 0.060 0.000 1.170 153 D HN 0.121 nan 8.370 nan 0.000 0.444 154 A N 1.790 124.631 122.820 0.035 0.000 1.859 154 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 154 A C 2.117 179.692 177.584 -0.015 0.000 1.242 154 A CA 3.343 55.383 52.037 0.005 0.000 0.661 154 A CB -1.538 17.485 19.000 0.039 0.000 0.842 154 A HN 0.750 nan 8.150 nan 0.000 0.455 155 T N 0.854 115.439 114.554 0.051 0.000 2.594 155 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 155 T C -0.094 174.661 174.700 0.091 0.000 1.070 155 T CA 2.158 64.326 62.100 0.113 0.000 1.166 155 T CB -1.813 67.194 68.868 0.231 0.000 0.862 155 T HN 0.600 nan 8.240 nan 0.000 0.436 156 P HA 0.055 nan 4.420 nan 0.000 0.215 156 P C 1.699 178.998 177.300 -0.002 0.000 1.157 156 P CA 1.565 64.696 63.100 0.052 0.000 0.859 156 P CB -0.331 31.388 31.700 0.031 0.000 0.786 157 A N 1.337 124.123 122.820 -0.055 0.000 1.903 157 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 157 A C 2.454 179.963 177.584 -0.126 0.000 1.191 157 A CA 2.596 54.571 52.037 -0.104 0.000 0.638 157 A CB -1.793 17.124 19.000 -0.138 0.000 0.823 157 A HN 0.241 nan 8.150 nan 0.000 0.451 158 A N -1.274 121.464 122.820 -0.137 0.000 2.272 158 A HA 0.115 4.435 4.320 -0.001 0.000 0.213 158 A C 1.768 179.244 177.584 -0.181 0.000 1.183 158 A CA 1.309 53.225 52.037 -0.203 0.000 0.719 158 A CB -0.478 18.355 19.000 -0.279 0.000 0.771 158 A HN 0.518 nan 8.150 nan 0.000 0.484 159 L N -1.424 119.742 121.223 -0.094 0.000 2.672 159 L HA 0.062 4.401 4.340 -0.001 0.000 0.236 159 L C 1.665 178.501 176.870 -0.057 0.000 1.092 159 L CA 0.595 55.415 54.840 -0.034 0.000 0.887 159 L CB 0.669 42.789 42.059 0.102 0.000 1.168 159 L HN 0.350 nan 8.230 nan 0.000 0.502 160 V N -4.619 115.240 119.914 -0.093 0.000 3.562 160 V HA 0.547 4.667 4.120 -0.001 0.000 0.270 160 V C 0.601 176.612 176.094 -0.138 0.000 1.418 160 V CA 0.082 62.337 62.300 -0.074 0.000 1.033 160 V CB 0.358 32.168 31.823 -0.022 0.000 0.820 160 V HN 0.087 nan 8.190 nan 0.000 0.441 161 A N -0.003 122.665 122.820 -0.253 0.000 2.413 161 A HA 0.837 5.156 4.320 -0.001 0.000 0.307 161 A C -1.026 176.277 177.584 -0.469 0.000 1.087 161 A CA -0.516 51.367 52.037 -0.258 0.000 0.750 161 A CB 1.071 19.988 19.000 -0.139 0.000 1.296 161 A HN 0.485 nan 8.150 nan 0.000 0.423 162 H N 1.473 120.521 119.070 -0.037 0.000 2.866 162 H HA 0.480 5.035 4.556 -0.001 0.000 0.287 162 H C -0.733 174.581 175.328 -0.022 0.000 1.106 162 H CA -0.233 55.794 56.048 -0.034 0.000 1.396 162 H CB 1.027 30.770 29.762 -0.031 0.000 1.469 162 H HN 0.645 nan 8.280 nan 0.000 0.500 163 V N 0.053 119.994 119.914 0.045 0.000 3.074 163 V HA 0.414 4.533 4.120 -0.001 0.000 0.314 163 V C 1.196 177.321 176.094 0.052 0.000 1.117 163 V CA -0.795 61.532 62.300 0.046 0.000 1.014 163 V CB 1.830 33.668 31.823 0.025 0.000 1.057 163 V HN 0.637 nan 8.190 nan 0.000 0.438 164 T N -1.945 112.659 114.554 0.084 0.000 3.043 164 T HA 0.158 4.507 4.350 -0.001 0.000 0.263 164 T C 0.832 175.628 174.700 0.161 0.000 1.094 164 T CA 0.920 63.112 62.100 0.154 0.000 1.127 164 T CB -0.008 68.948 68.868 0.146 0.000 0.905 164 T HN 1.058 nan 8.240 nan 0.000 0.490 165 S N 1.036 116.791 115.700 0.091 0.000 2.557 165 S HA 0.401 4.871 4.470 -0.001 0.000 0.291 165 S C 0.768 175.401 174.600 0.055 0.000 1.116 165 S CA -1.097 57.151 58.200 0.080 0.000 0.992 165 S CB 1.388 64.630 63.200 0.070 0.000 1.028 165 S HN 0.493 nan 8.310 nan 0.000 0.484 166 R N 3.288 123.814 120.500 0.044 0.000 2.339 166 R HA 0.179 4.518 4.340 -0.001 0.000 0.199 166 R C 0.891 177.296 176.300 0.176 0.000 1.018 166 R CA 0.668 56.810 56.100 0.070 0.000 1.036 166 R CB -0.228 30.100 30.300 0.045 0.000 0.899 166 R HN 0.442 nan 8.270 nan 0.000 0.473 167 K N 0.195 120.663 120.400 0.113 0.000 2.393 167 K HA 0.118 4.437 4.320 -0.001 0.000 0.193 167 K C -0.071 176.596 176.600 0.112 0.000 1.026 167 K CA 0.034 56.354 56.287 0.055 0.000 1.064 167 K CB 0.469 32.951 32.500 -0.029 0.000 0.833 167 K HN 0.155 nan 8.250 nan 0.000 0.521 168 c N 2.681 121.368 118.600 0.145 0.000 3.247 168 c HA 0.138 4.707 4.570 -0.001 0.000 0.573 168 c C 1.376 175.573 174.090 0.178 0.000 1.106 168 c CA -0.911 55.490 56.329 0.120 0.000 1.209 168 c CB -2.305 40.243 42.510 0.064 0.000 1.460 168 c HN 0.347 nan 8.230 nan 0.000 0.634 169 Y N 1.950 122.225 120.300 -0.040 0.000 2.026 169 Y HA 0.025 4.575 4.550 -0.001 0.000 0.253 169 Y C 1.984 177.833 175.900 -0.085 0.000 1.098 169 Y CA 1.902 59.969 58.100 -0.055 0.000 1.074 169 Y CB -1.083 37.353 38.460 -0.040 0.000 0.971 169 Y HN 0.480 nan 8.280 nan 0.000 0.482 170 G N -2.490 106.370 108.800 0.100 0.000 2.820 170 G HA2 0.368 4.328 3.960 -0.001 0.000 0.291 170 G HA3 0.368 4.328 3.960 -0.001 0.000 0.291 170 G C -2.004 172.891 174.900 -0.008 0.000 1.323 170 G CA -1.138 43.952 45.100 -0.016 0.000 1.055 170 G HN -0.025 nan 8.290 nan 0.000 0.520 171 P HA -0.299 nan 4.420 nan 0.000 0.225 171 P C 2.354 179.652 177.300 -0.003 0.000 1.154 171 P CA 3.126 66.216 63.100 -0.017 0.000 0.933 171 P CB 0.089 31.777 31.700 -0.019 0.000 0.790 172 S N -1.158 114.541 115.700 -0.001 0.000 2.345 172 S HA -0.078 4.391 4.470 -0.001 0.000 0.219 172 S C 2.149 176.750 174.600 0.001 0.000 1.031 172 S CA 1.207 59.407 58.200 0.000 0.000 0.984 172 S CB -1.577 61.622 63.200 -0.002 0.000 0.874 172 S HN 0.172 nan 8.310 nan 0.000 0.451 173 A N 1.923 124.745 122.820 0.004 0.000 1.917 173 A HA -0.086 4.234 4.320 -0.001 0.000 0.219 173 A C 2.426 180.015 177.584 0.009 0.000 1.182 173 A CA 2.363 54.400 52.037 -0.000 0.000 0.633 173 A CB -1.839 17.163 19.000 0.003 0.000 0.819 173 A HN 0.633 nan 8.150 nan 0.000 0.448 174 T N 0.014 114.578 114.554 0.017 0.000 2.708 174 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 174 T C 2.248 176.955 174.700 0.011 0.000 1.037 174 T CA 1.638 63.748 62.100 0.017 0.000 1.146 174 T CB -0.431 68.445 68.868 0.014 0.000 0.865 174 T HN 0.500 nan 8.240 nan 0.000 0.435 175 S N 1.639 117.343 115.700 0.007 0.000 2.365 175 S HA -0.212 4.258 4.470 -0.001 0.000 0.225 175 S C 2.232 176.835 174.600 0.004 0.000 1.039 175 S CA 1.842 60.045 58.200 0.005 0.000 1.033 175 S CB -0.353 62.849 63.200 0.003 0.000 0.887 175 S HN 0.856 nan 8.310 nan 0.000 0.447 176 E N 1.239 121.440 120.200 0.001 0.000 2.030 176 E HA 0.013 4.362 4.350 -0.001 0.000 0.189 176 E C 1.724 178.324 176.600 0.000 0.000 0.974 176 E CA 0.669 57.069 56.400 -0.001 0.000 0.807 176 E CB -0.325 29.372 29.700 -0.006 0.000 0.771 176 E HN 0.270 nan 8.360 nan 0.000 0.451 177 K N -0.529 119.872 120.400 0.001 0.000 2.439 177 K HA 0.085 4.404 4.320 -0.001 0.000 0.197 177 K C -0.105 176.505 176.600 0.017 0.000 1.041 177 K CA 0.488 56.778 56.287 0.005 0.000 0.970 177 K CB 0.206 32.707 32.500 0.001 0.000 0.773 177 K HN 0.152 nan 8.250 nan 0.000 0.479 178 c N 0.710 119.322 118.600 0.019 0.000 3.471 178 c HA 0.234 4.803 4.570 -0.001 0.000 0.191 178 c C -1.997 172.104 174.090 0.019 0.000 1.480 178 c CA -1.219 55.125 56.329 0.026 0.000 1.281 178 c CB 0.605 43.136 42.510 0.033 0.000 1.898 178 c HN 0.188 nan 8.230 nan 0.000 0.533 179 P HA -0.091 nan 4.420 nan 0.000 0.216 179 P C 1.695 179.002 177.300 0.011 0.000 1.150 179 P CA 1.672 64.778 63.100 0.009 0.000 0.837 179 P CB 0.164 31.867 31.700 0.005 0.000 0.786 180 G N -1.343 107.465 108.800 0.014 0.000 2.625 180 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.214 180 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.214 180 G C 1.091 176.001 174.900 0.017 0.000 1.132 180 G CA 0.600 45.709 45.100 0.015 0.000 0.782 180 G HN 0.338 nan 8.290 nan 0.000 0.538 181 N N -0.440 118.273 118.700 0.021 0.000 2.210 181 N HA 0.295 5.035 4.740 -0.001 0.000 0.203 181 N C 0.871 176.392 175.510 0.019 0.000 1.175 181 N CA 0.051 53.115 53.050 0.023 0.000 0.894 181 N CB 0.601 39.107 38.487 0.032 0.000 1.041 181 N HN 0.202 nan 8.380 nan 0.000 0.506 182 A N 1.183 124.013 122.820 0.015 0.000 2.540 182 A HA -0.039 4.280 4.320 -0.001 0.000 0.264 182 A C 1.403 178.996 177.584 0.014 0.000 1.080 182 A CA -0.042 52.002 52.037 0.013 0.000 0.776 182 A CB -0.247 18.759 19.000 0.010 0.000 1.011 182 A HN 0.376 nan 8.150 nan 0.000 0.514 183 L N 2.604 123.837 121.223 0.017 0.000 2.064 183 L HA -0.245 4.094 4.340 -0.001 0.000 0.216 183 L C 2.666 179.549 176.870 0.021 0.000 1.077 183 L CA 2.799 57.653 54.840 0.024 0.000 0.766 183 L CB -0.360 41.720 42.059 0.034 0.000 0.890 183 L HN 0.888 nan 8.230 nan 0.000 0.435 184 E N -0.108 120.102 120.200 0.018 0.000 2.268 184 E HA -0.256 4.094 4.350 -0.001 0.000 0.195 184 E C 1.507 178.113 176.600 0.009 0.000 0.995 184 E CA 1.408 57.816 56.400 0.013 0.000 0.836 184 E CB -0.364 29.343 29.700 0.012 0.000 0.763 184 E HN 0.576 nan 8.360 nan 0.000 0.491 185 K N -0.088 120.317 120.400 0.009 0.000 2.410 185 K HA 0.220 4.539 4.320 -0.001 0.000 0.200 185 K C 0.685 177.288 176.600 0.006 0.000 1.023 185 K CA 0.392 56.682 56.287 0.006 0.000 1.149 185 K CB 0.573 33.076 32.500 0.006 0.000 0.859 185 K HN 0.305 nan 8.250 nan 0.000 0.514 186 G N 0.861 109.666 108.800 0.008 0.000 2.141 186 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.242 186 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.242 186 G C 0.406 175.312 174.900 0.009 0.000 0.982 186 G CA -0.265 44.840 45.100 0.007 0.000 0.662 186 G HN 0.487 nan 8.290 nan 0.000 0.527 187 G N -0.737 108.071 108.800 0.012 0.000 2.621 187 G HA2 0.510 4.469 3.960 -0.001 0.000 0.271 187 G HA3 0.510 4.469 3.960 -0.001 0.000 0.271 187 G C 0.852 175.763 174.900 0.019 0.000 1.236 187 G CA 0.133 45.241 45.100 0.014 0.000 0.958 187 G HN 0.295 nan 8.290 nan 0.000 0.512 188 K N -0.350 120.063 120.400 0.022 0.000 2.439 188 K HA 0.243 4.563 4.320 -0.001 0.000 0.197 188 K C 1.220 177.838 176.600 0.031 0.000 1.041 188 K CA 0.805 57.111 56.287 0.030 0.000 0.970 188 K CB -0.045 32.477 32.500 0.038 0.000 0.773 188 K HN 0.926 nan 8.250 nan 0.000 0.479 189 G N 0.669 109.483 108.800 0.023 0.000 2.434 189 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.671 189 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.671 189 G C -0.365 174.533 174.900 -0.002 0.000 1.280 189 G CA -0.484 44.622 45.100 0.010 0.000 0.975 189 G HN 0.193 nan 8.290 nan 0.000 0.510 190 S N -0.976 114.710 115.700 -0.022 0.000 2.606 190 S HA 0.488 4.957 4.470 -0.001 0.000 0.257 190 S C 1.881 176.443 174.600 -0.063 0.000 1.327 190 S CA 0.184 58.365 58.200 -0.033 0.000 0.984 190 S CB 0.660 63.834 63.200 -0.043 0.000 0.941 190 S HN 0.983 nan 8.310 nan 0.000 0.576 191 I N 0.802 121.328 120.570 -0.073 0.000 2.226 191 I HA -0.189 3.981 4.170 -0.001 0.000 0.245 191 I C 2.598 178.610 176.117 -0.175 0.000 1.100 191 I CA 1.564 62.793 61.300 -0.119 0.000 1.374 191 I CB -1.183 36.727 38.000 -0.150 0.000 1.057 191 I HN 0.731 nan 8.210 nan 0.000 0.413 192 T N -0.221 114.195 114.554 -0.230 0.000 2.737 192 T HA -0.175 4.174 4.350 -0.001 0.000 0.265 192 T C 1.778 176.275 174.700 -0.339 0.000 1.038 192 T CA 1.298 63.173 62.100 -0.374 0.000 1.144 192 T CB -0.280 68.274 68.868 -0.522 0.000 0.866 192 T HN 0.337 nan 8.240 nan 0.000 0.434 193 E N 1.104 121.162 120.200 -0.238 0.000 2.058 193 E HA -0.158 4.192 4.350 -0.001 0.000 0.194 193 E C 2.513 179.040 176.600 -0.121 0.000 0.997 193 E CA 1.183 57.479 56.400 -0.174 0.000 0.801 193 E CB -0.104 29.539 29.700 -0.094 0.000 0.746 193 E HN 0.527 nan 8.360 nan 0.000 0.450 194 Q N 0.013 119.763 119.800 -0.084 0.000 2.224 194 Q HA -0.118 4.222 4.340 -0.001 0.000 0.203 194 Q C 2.312 178.284 176.000 -0.046 0.000 0.970 194 Q CA 0.649 56.429 55.803 -0.038 0.000 0.865 194 Q CB -0.013 28.717 28.738 -0.013 0.000 0.922 194 Q HN 0.326 nan 8.270 nan 0.000 0.445 195 L N 0.286 121.454 121.223 -0.092 0.000 2.005 195 L HA -0.179 4.161 4.340 -0.001 0.000 0.207 195 L C 2.008 178.854 176.870 -0.039 0.000 1.072 195 L CA 1.182 55.983 54.840 -0.065 0.000 0.744 195 L CB -0.115 41.889 42.059 -0.091 0.000 0.895 195 L HN 0.198 nan 8.230 nan 0.000 0.433 196 L N 0.076 121.227 121.223 -0.120 0.000 2.083 196 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 196 L C 2.293 179.178 176.870 0.025 0.000 1.083 196 L CA 1.005 55.764 54.840 -0.135 0.000 0.752 196 L CB -0.797 41.079 42.059 -0.304 0.000 0.899 196 L HN 0.385 nan 8.230 nan 0.000 0.433 197 N N 0.167 118.861 118.700 -0.010 0.000 2.244 197 N HA -0.116 4.624 4.740 -0.001 0.000 0.183 197 N C 1.841 177.396 175.510 0.076 0.000 1.016 197 N CA 1.377 54.451 53.050 0.041 0.000 0.866 197 N CB -0.146 38.365 38.487 0.039 0.000 0.980 197 N HN 0.306 nan 8.380 nan 0.000 0.430 198 A N 0.558 123.420 122.820 0.070 0.000 1.969 198 A HA -0.050 4.270 4.320 -0.001 0.000 0.218 198 A C 1.031 178.675 177.584 0.101 0.000 1.169 198 A CA 0.627 52.710 52.037 0.078 0.000 0.635 198 A CB -0.350 18.686 19.000 0.061 0.000 0.810 198 A HN 0.382 nan 8.150 nan 0.000 0.445 199 R N -1.528 119.069 120.500 0.162 0.000 3.146 199 R HA -0.168 4.172 4.340 -0.001 0.000 0.250 199 R C -0.046 176.312 176.300 0.097 0.000 0.912 199 R CA 0.158 56.359 56.100 0.169 0.000 0.633 199 R CB -1.872 28.467 30.300 0.066 0.000 1.180 199 R HN 0.811 nan 8.270 nan 0.000 0.464 200 A N 1.358 124.254 122.820 0.127 0.000 2.354 200 A HA 0.193 4.513 4.320 -0.001 0.000 0.269 200 A C 1.059 178.690 177.584 0.078 0.000 1.109 200 A CA -0.181 51.918 52.037 0.102 0.000 0.800 200 A CB 0.438 19.510 19.000 0.119 0.000 1.045 200 A HN 0.572 nan 8.150 nan 0.000 0.489 201 D N 0.433 120.860 120.400 0.045 0.000 2.133 201 D HA -0.096 4.544 4.640 -0.001 0.000 0.195 201 D C 0.175 176.480 176.300 0.007 0.000 0.997 201 D CA 1.714 55.718 54.000 0.006 0.000 0.840 201 D CB -0.037 40.761 40.800 -0.003 0.000 0.947 201 D HN 0.237 nan 8.370 nan 0.000 0.452 202 V N 0.672 120.596 119.914 0.017 0.000 2.443 202 V HA 0.282 4.402 4.120 -0.001 0.000 0.293 202 V C -0.351 175.763 176.094 0.034 0.000 1.021 202 V CA -0.461 61.844 62.300 0.008 0.000 0.848 202 V CB 2.159 33.956 31.823 -0.042 0.000 0.998 202 V HN -0.128 nan 8.190 nan 0.000 0.424 203 T N 6.833 121.414 114.554 0.044 0.000 2.985 203 T HA 0.642 4.991 4.350 -0.001 0.000 0.315 203 T C -0.670 174.036 174.700 0.010 0.000 1.001 203 T CA -0.268 61.856 62.100 0.040 0.000 1.016 203 T CB 0.607 69.510 68.868 0.059 0.000 0.993 203 T HN 0.367 nan 8.240 nan 0.000 0.454 204 L N 2.538 123.786 121.223 0.042 0.000 2.386 204 L HA 0.955 5.295 4.340 -0.001 0.000 0.271 204 L C 0.612 177.547 176.870 0.108 0.000 0.993 204 L CA -0.711 54.188 54.840 0.099 0.000 0.819 204 L CB 2.094 44.301 42.059 0.247 0.000 1.294 204 L HN 0.847 nan 8.230 nan 0.000 0.414 205 G N 1.010 109.882 108.800 0.119 0.000 2.356 205 G HA2 0.512 4.472 3.960 -0.001 0.000 0.281 205 G HA3 0.512 4.472 3.960 -0.001 0.000 0.281 205 G C -1.101 173.847 174.900 0.080 0.000 1.246 205 G CA 0.088 45.256 45.100 0.113 0.000 0.889 205 G HN 0.837 nan 8.290 nan 0.000 0.486 206 G N -2.348 106.483 108.800 0.051 0.000 3.217 206 G HA2 0.685 4.644 3.960 -0.001 0.000 0.213 206 G HA3 0.685 4.644 3.960 -0.001 0.000 0.213 206 G C 0.806 175.710 174.900 0.006 0.000 1.294 206 G CA 0.380 45.495 45.100 0.025 0.000 0.987 206 G HN 2.365 nan 8.290 nan 0.000 0.584 207 G N -1.612 107.207 108.800 0.031 0.000 2.303 207 G HA2 0.204 4.163 3.960 -0.001 0.000 0.260 207 G HA3 0.204 4.163 3.960 -0.001 0.000 0.260 207 G C 0.932 175.898 174.900 0.109 0.000 1.106 207 G CA 0.925 46.071 45.100 0.076 0.000 0.900 207 G HN 1.596 nan 8.290 nan 0.000 0.495 208 A N 0.025 122.855 122.820 0.016 0.000 1.929 208 A HA 0.178 4.498 4.320 -0.001 0.000 0.216 208 A C 2.172 179.835 177.584 0.133 0.000 1.176 208 A CA 2.172 54.184 52.037 -0.041 0.000 0.628 208 A CB -0.296 18.628 19.000 -0.127 0.000 0.816 208 A HN 0.720 nan 8.150 nan 0.000 0.444 209 K N -0.555 119.908 120.400 0.105 0.000 2.144 209 K HA -0.221 4.099 4.320 -0.001 0.000 0.209 209 K C 1.507 178.187 176.600 0.133 0.000 1.047 209 K CA 2.052 58.403 56.287 0.105 0.000 0.927 209 K CB -0.302 32.253 32.500 0.090 0.000 0.716 209 K HN 0.439 nan 8.250 nan 0.000 0.454 210 T N 0.125 114.784 114.554 0.175 0.000 3.088 210 T HA 0.016 4.365 4.350 -0.001 0.000 0.259 210 T C 0.963 175.672 174.700 0.015 0.000 1.122 210 T CA 0.393 62.546 62.100 0.088 0.000 1.095 210 T CB -0.107 68.794 68.868 0.056 0.000 0.930 210 T HN 0.148 nan 8.240 nan 0.000 0.508 211 F N 1.477 121.395 119.950 -0.053 0.000 2.604 211 F HA 0.249 4.775 4.527 -0.001 0.000 0.298 211 F C 2.310 178.076 175.800 -0.056 0.000 1.131 211 F CA -0.161 57.791 58.000 -0.079 0.000 1.457 211 F CB -0.413 38.521 39.000 -0.110 0.000 1.095 211 F HN 0.143 nan 8.300 nan 0.000 0.574 212 A N -0.679 122.216 122.820 0.125 0.000 2.119 212 A HA -0.065 4.255 4.320 -0.001 0.000 0.217 212 A C 1.239 178.844 177.584 0.034 0.000 1.153 212 A CA 0.455 52.533 52.037 0.068 0.000 0.692 212 A CB -0.505 18.529 19.000 0.056 0.000 0.799 212 A HN 0.277 nan 8.150 nan 0.000 0.458 213 E N 0.234 120.441 120.200 0.012 0.000 2.391 213 E HA 0.333 4.683 4.350 -0.001 0.000 0.255 213 E C -0.072 176.522 176.600 -0.009 0.000 1.187 213 E CA 0.505 56.901 56.400 -0.006 0.000 0.941 213 E CB 0.412 30.096 29.700 -0.028 0.000 1.010 213 E HN 0.415 nan 8.360 nan 0.000 0.458 214 T N -2.700 111.852 114.554 -0.002 0.000 2.876 214 T HA 0.606 4.956 4.350 -0.001 0.000 0.289 214 T C -0.266 174.441 174.700 0.013 0.000 1.014 214 T CA -1.049 61.058 62.100 0.011 0.000 0.986 214 T CB 1.642 70.524 68.868 0.024 0.000 1.021 214 T HN 0.524 nan 8.240 nan 0.000 0.458 215 A N 2.016 124.855 122.820 0.032 0.000 2.498 215 A HA 0.453 4.773 4.320 -0.001 0.000 0.239 215 A C 1.566 179.175 177.584 0.042 0.000 1.068 215 A CA 0.174 52.238 52.037 0.045 0.000 0.766 215 A CB -0.251 18.811 19.000 0.103 0.000 1.003 215 A HN 1.223 nan 8.150 nan 0.000 0.497 216 T N -0.910 113.664 114.554 0.033 0.000 3.067 216 T HA 0.509 4.859 4.350 -0.001 0.000 0.257 216 T C 0.680 175.397 174.700 0.028 0.000 1.105 216 T CA 0.902 63.017 62.100 0.025 0.000 1.104 216 T CB -0.185 68.693 68.868 0.017 0.000 0.925 216 T HN 1.719 nan 8.240 nan 0.000 0.498 217 A N -0.286 122.558 122.820 0.040 0.000 3.251 217 A HA 0.798 5.118 4.320 -0.001 0.000 0.303 217 A C 0.494 178.112 177.584 0.057 0.000 1.144 217 A CA -0.137 51.921 52.037 0.035 0.000 0.606 217 A CB 0.260 19.274 19.000 0.024 0.000 1.494 217 A HN 1.463 nan 8.150 nan 0.000 0.653 218 G N -0.739 108.084 108.800 0.039 0.000 2.693 218 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.226 218 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.226 218 G C 0.480 175.355 174.900 -0.040 0.000 1.354 218 G CA 0.863 45.989 45.100 0.043 0.000 0.873 218 G HN 1.355 nan 8.290 nan 0.000 0.562 219 E N -0.779 119.318 120.200 -0.172 0.000 2.358 219 E HA 0.018 4.367 4.350 -0.001 0.000 0.195 219 E C 0.668 176.939 176.600 -0.548 0.000 1.010 219 E CA 0.740 56.828 56.400 -0.520 0.000 0.856 219 E CB -0.023 29.059 29.700 -1.031 0.000 0.795 219 E HN 0.526 nan 8.360 nan 0.000 0.504 220 W N 2.937 124.239 121.300 0.004 0.000 2.145 220 W HA 0.148 4.807 4.660 -0.001 0.000 0.370 220 W C -0.024 176.495 176.519 -0.001 0.000 0.850 220 W CA -0.659 56.689 57.345 0.004 0.000 2.615 220 W CB 0.104 29.569 29.460 0.007 0.000 1.376 220 W HN 0.040 nan 8.180 nan 0.000 0.654 221 Q N -0.020 119.869 119.800 0.149 0.000 2.392 221 Q HA 0.330 4.670 4.340 -0.001 0.000 0.262 221 Q C 1.035 177.085 176.000 0.083 0.000 1.003 221 Q CA 1.363 57.225 55.803 0.098 0.000 0.888 221 Q CB 1.399 30.168 28.738 0.051 0.000 1.260 221 Q HN 0.344 nan 8.270 nan 0.000 0.435 222 G N 2.072 110.912 108.800 0.067 0.000 2.383 222 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.229 222 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.229 222 G C -0.055 174.883 174.900 0.063 0.000 1.089 222 G CA 0.203 45.335 45.100 0.054 0.000 0.640 222 G HN 0.577 nan 8.290 nan 0.000 0.510 223 K N 3.108 123.566 120.400 0.096 0.000 2.368 223 K HA 0.381 4.701 4.320 -0.001 0.000 0.282 223 K C 1.246 177.885 176.600 0.065 0.000 1.035 223 K CA 0.598 56.945 56.287 0.100 0.000 0.973 223 K CB 0.754 33.358 32.500 0.173 0.000 0.957 223 K HN 0.714 nan 8.250 nan 0.000 0.474 224 T N -0.186 114.393 114.554 0.043 0.000 2.791 224 T HA 0.031 4.380 4.350 -0.001 0.000 0.323 224 T C 1.794 176.494 174.700 0.000 0.000 1.082 224 T CA -0.312 61.803 62.100 0.024 0.000 1.084 224 T CB 0.396 69.284 68.868 0.033 0.000 0.992 224 T HN 0.479 nan 8.240 nan 0.000 0.547 225 L N 0.074 121.279 121.223 -0.030 0.000 2.275 225 L HA 0.026 4.366 4.340 -0.001 0.000 0.215 225 L C 3.149 180.026 176.870 0.012 0.000 1.119 225 L CA 1.019 55.794 54.840 -0.110 0.000 0.790 225 L CB -0.542 41.344 42.059 -0.288 0.000 0.919 225 L HN 0.734 nan 8.230 nan 0.000 0.443 226 R N 0.231 120.807 120.500 0.127 0.000 2.153 226 R HA -0.085 4.254 4.340 -0.001 0.000 0.218 226 R C 1.953 178.265 176.300 0.019 0.000 1.072 226 R CA 0.751 56.934 56.100 0.139 0.000 0.990 226 R CB 0.193 30.547 30.300 0.090 0.000 0.889 226 R HN 0.422 nan 8.270 nan 0.000 0.452 227 E N 0.022 120.228 120.200 0.010 0.000 2.076 227 E HA -0.202 4.148 4.350 -0.001 0.000 0.190 227 E C 1.893 178.481 176.600 -0.020 0.000 0.979 227 E CA 0.735 57.142 56.400 0.012 0.000 0.807 227 E CB 0.083 29.807 29.700 0.041 0.000 0.761 227 E HN 0.306 nan 8.360 nan 0.000 0.454 228 Q N 0.707 120.444 119.800 -0.105 0.000 2.170 228 Q HA -0.180 4.159 4.340 -0.001 0.000 0.203 228 Q C 2.038 177.846 176.000 -0.320 0.000 0.976 228 Q CA 1.355 56.943 55.803 -0.358 0.000 0.858 228 Q CB -0.065 28.326 28.738 -0.578 0.000 0.907 228 Q HN 0.208 nan 8.270 nan 0.000 0.433 229 A N 0.703 123.405 122.820 -0.198 0.000 1.877 229 A HA -0.248 4.071 4.320 -0.001 0.000 0.216 229 A C 1.973 179.595 177.584 0.063 0.000 1.186 229 A CA 1.647 53.580 52.037 -0.172 0.000 0.620 229 A CB -0.609 18.248 19.000 -0.238 0.000 0.822 229 A HN 0.538 nan 8.150 nan 0.000 0.443 230 Q N -0.611 119.205 119.800 0.026 0.000 2.061 230 Q HA -0.107 4.232 4.340 -0.001 0.000 0.204 230 Q C 2.372 178.423 176.000 0.084 0.000 0.984 230 Q CA 1.642 57.483 55.803 0.063 0.000 0.846 230 Q CB -0.448 28.309 28.738 0.033 0.000 0.902 230 Q HN 0.674 nan 8.270 nan 0.000 0.421 231 A N 1.019 123.882 122.820 0.073 0.000 2.024 231 A HA -0.197 4.122 4.320 -0.001 0.000 0.220 231 A C 1.661 179.352 177.584 0.179 0.000 1.164 231 A CA 1.359 53.481 52.037 0.142 0.000 0.643 231 A CB -0.309 18.820 19.000 0.215 0.000 0.806 231 A HN 0.233 nan 8.150 nan 0.000 0.451 232 R N -1.557 119.018 120.500 0.125 0.000 2.359 232 R HA 0.295 4.634 4.340 -0.001 0.000 0.231 232 R C 0.938 177.293 176.300 0.092 0.000 0.913 232 R CA 0.458 56.650 56.100 0.152 0.000 1.075 232 R CB 0.096 30.454 30.300 0.098 0.000 1.087 232 R HN 0.639 nan 8.270 nan 0.000 0.515 233 G N 0.642 109.492 108.800 0.084 0.000 2.140 233 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.211 233 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.211 233 G C -0.436 174.428 174.900 -0.061 0.000 1.013 233 G CA -0.497 44.600 45.100 -0.004 0.000 0.705 233 G HN 0.266 nan 8.290 nan 0.000 0.508 234 Y N 0.396 120.679 120.300 -0.028 0.000 2.299 234 Y HA 0.518 5.067 4.550 -0.001 0.000 0.326 234 Y C 1.143 177.015 175.900 -0.046 0.000 1.164 234 Y CA -0.120 57.956 58.100 -0.040 0.000 1.234 234 Y CB 1.034 39.462 38.460 -0.053 0.000 1.219 234 Y HN 0.223 nan 8.280 nan 0.000 0.497 235 Q N 3.416 123.286 119.800 0.117 0.000 2.360 235 Q HA 0.352 4.692 4.340 -0.001 0.000 0.254 235 Q C -1.492 174.521 176.000 0.020 0.000 0.975 235 Q CA -0.617 55.210 55.803 0.040 0.000 0.912 235 Q CB 0.876 29.620 28.738 0.011 0.000 1.212 235 Q HN 0.438 nan 8.270 nan 0.000 0.452 236 L N 3.443 124.648 121.223 -0.028 0.000 2.282 236 L HA 0.427 4.767 4.340 -0.001 0.000 0.288 236 L C -0.503 176.294 176.870 -0.120 0.000 1.033 236 L CA -0.599 54.170 54.840 -0.118 0.000 0.807 236 L CB 1.603 43.569 42.059 -0.154 0.000 1.209 236 L HN 0.336 nan 8.230 nan 0.000 0.423 237 V N -0.136 119.669 119.914 -0.182 0.000 2.604 237 V HA 0.596 4.715 4.120 -0.001 0.000 0.305 237 V C 0.237 176.178 176.094 -0.255 0.000 1.043 237 V CA -0.316 61.906 62.300 -0.130 0.000 0.888 237 V CB 1.616 33.425 31.823 -0.023 0.000 0.995 237 V HN 0.667 nan 8.190 nan 0.000 0.429 238 S N 2.164 117.812 115.700 -0.086 0.000 2.502 238 S HA 0.205 4.674 4.470 -0.001 0.000 0.215 238 S C 0.203 174.971 174.600 0.280 0.000 1.009 238 S CA 0.597 58.767 58.200 -0.050 0.000 0.908 238 S CB -0.057 63.118 63.200 -0.042 0.000 0.801 238 S HN 1.085 nan 8.310 nan 0.000 0.505 239 D N -0.932 119.680 120.400 0.353 0.000 2.744 239 D HA 0.652 5.292 4.640 -0.001 0.000 0.304 239 D C 0.801 177.198 176.300 0.162 0.000 1.179 239 D CA -0.273 53.901 54.000 0.289 0.000 1.024 239 D CB 0.307 41.174 40.800 0.112 0.000 1.453 239 D HN -0.122 nan 8.370 nan 0.000 0.529 240 A N -0.044 122.749 122.820 -0.045 0.000 1.908 240 A HA 0.061 4.381 4.320 -0.001 0.000 0.218 240 A C 2.126 179.695 177.584 -0.025 0.000 1.181 240 A CA 2.892 54.862 52.037 -0.113 0.000 0.627 240 A CB -1.453 17.481 19.000 -0.110 0.000 0.818 240 A HN 0.707 nan 8.150 nan 0.000 0.445 241 A N -0.772 122.053 122.820 0.007 0.000 1.873 241 A HA -0.042 4.278 4.320 -0.001 0.000 0.215 241 A C 2.467 180.071 177.584 0.034 0.000 1.186 241 A CA 2.026 54.072 52.037 0.015 0.000 0.616 241 A CB -0.954 18.055 19.000 0.015 0.000 0.823 241 A HN 0.455 nan 8.150 nan 0.000 0.442 242 S N -0.357 115.382 115.700 0.065 0.000 2.353 242 S HA -0.182 4.287 4.470 -0.001 0.000 0.222 242 S C 1.913 176.560 174.600 0.079 0.000 1.035 242 S CA 1.576 59.817 58.200 0.068 0.000 1.025 242 S CB -0.572 62.675 63.200 0.079 0.000 0.902 242 S HN 0.520 nan 8.310 nan 0.000 0.440 243 L N 2.908 124.214 121.223 0.139 0.000 2.013 243 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 243 L C 1.838 178.737 176.870 0.049 0.000 1.073 243 L CA 2.184 57.105 54.840 0.135 0.000 0.753 243 L CB -1.194 40.977 42.059 0.187 0.000 0.890 243 L HN 0.331 nan 8.230 nan 0.000 0.432 244 N N -1.403 117.309 118.700 0.020 0.000 2.348 244 N HA -0.161 4.578 4.740 -0.001 0.000 0.185 244 N C 1.493 177.005 175.510 0.003 0.000 1.019 244 N CA 1.355 54.405 53.050 -0.000 0.000 0.880 244 N CB -0.058 38.423 38.487 -0.010 0.000 0.965 244 N HN 0.457 nan 8.380 nan 0.000 0.437 245 S N -0.898 114.809 115.700 0.011 0.000 2.478 245 S HA 0.122 4.592 4.470 -0.001 0.000 0.222 245 S C 0.279 174.882 174.600 0.005 0.000 1.008 245 S CA -0.197 58.007 58.200 0.007 0.000 0.928 245 S CB 0.352 63.558 63.200 0.010 0.000 0.781 245 S HN 0.086 nan 8.310 nan 0.000 0.518 246 V N 4.146 124.065 119.914 0.009 0.000 2.420 246 V HA 0.004 4.124 4.120 -0.001 0.000 0.274 246 V C 1.673 177.762 176.094 -0.008 0.000 1.003 246 V CA 0.836 63.137 62.300 0.002 0.000 1.092 246 V CB 0.125 31.952 31.823 0.007 0.000 1.002 246 V HN 0.605 nan 8.190 nan 0.000 0.473 247 T N 1.369 115.917 114.554 -0.010 0.000 3.065 247 T HA 0.151 4.500 4.350 -0.001 0.000 0.252 247 T C 0.361 175.049 174.700 -0.019 0.000 1.099 247 T CA 0.359 62.451 62.100 -0.013 0.000 1.063 247 T CB -0.010 68.853 68.868 -0.008 0.000 0.948 247 T HN 0.830 nan 8.240 nan 0.000 0.506 248 E N -0.166 120.021 120.200 -0.021 0.000 2.363 248 E HA 0.665 5.014 4.350 -0.001 0.000 0.281 248 E C -1.658 174.923 176.600 -0.032 0.000 0.953 248 E CA -1.464 54.920 56.400 -0.027 0.000 0.778 248 E CB 1.567 31.255 29.700 -0.021 0.000 1.220 248 E HN 0.196 nan 8.360 nan 0.000 0.431 249 A N 2.744 125.540 122.820 -0.040 0.000 2.455 249 A HA 0.842 5.161 4.320 -0.001 0.000 0.300 249 A C -1.203 176.353 177.584 -0.047 0.000 1.040 249 A CA -0.430 51.580 52.037 -0.045 0.000 0.697 249 A CB 1.298 20.272 19.000 -0.044 0.000 1.265 249 A HN 0.903 nan 8.150 nan 0.000 0.407 250 N N 0.363 119.031 118.700 -0.054 0.000 3.395 250 N HA 0.086 4.825 4.740 -0.001 0.000 0.293 250 N C 0.021 175.489 175.510 -0.071 0.000 1.489 250 N CA -0.544 52.478 53.050 -0.046 0.000 0.871 250 N CB 0.119 38.587 38.487 -0.032 0.000 1.649 250 N HN 0.200 nan 8.380 nan 0.000 0.501 251 Q N -0.572 119.194 119.800 -0.056 0.000 2.170 251 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 251 Q C 0.952 176.892 176.000 -0.101 0.000 0.976 251 Q CA 1.868 57.626 55.803 -0.076 0.000 0.858 251 Q CB -0.265 28.450 28.738 -0.038 0.000 0.907 251 Q HN 0.618 nan 8.270 nan 0.000 0.433 252 Q N 0.107 119.862 119.800 -0.075 0.000 2.212 252 Q HA 0.037 4.377 4.340 -0.001 0.000 0.199 252 Q C 0.285 176.228 176.000 -0.095 0.000 0.950 252 Q CA 0.937 56.698 55.803 -0.069 0.000 0.863 252 Q CB 0.496 29.210 28.738 -0.040 0.000 0.944 252 Q HN 0.054 nan 8.270 nan 0.000 0.465 253 K N 1.118 121.459 120.400 -0.099 0.000 3.022 253 K HA 0.310 4.630 4.320 -0.001 0.000 0.178 253 K C -2.694 173.828 176.600 -0.130 0.000 1.089 253 K CA -1.447 54.780 56.287 -0.101 0.000 0.916 253 K CB 1.527 33.992 32.500 -0.057 0.000 1.159 253 K HN 0.107 nan 8.250 nan 0.000 0.592 254 P HA 0.088 nan 4.420 nan 0.000 0.275 254 P C -0.329 176.917 177.300 -0.091 0.000 1.227 254 P CA -0.629 62.340 63.100 -0.218 0.000 0.781 254 P CB 1.009 32.448 31.700 -0.434 0.000 0.906 255 L N 4.451 125.677 121.223 0.006 0.000 2.325 255 L HA 0.582 4.922 4.340 -0.001 0.000 0.279 255 L C -0.933 175.997 176.870 0.101 0.000 1.054 255 L CA -0.631 54.239 54.840 0.049 0.000 0.804 255 L CB 1.060 43.125 42.059 0.010 0.000 1.200 255 L HN 0.230 nan 8.230 nan 0.000 0.436 256 L N 4.944 126.200 121.223 0.055 0.000 2.518 256 L HA 0.741 5.081 4.340 -0.001 0.000 0.262 256 L C -0.460 176.272 176.870 -0.229 0.000 0.982 256 L CA 0.000 54.811 54.840 -0.049 0.000 0.873 256 L CB 1.377 43.391 42.059 -0.075 0.000 1.198 256 L HN 0.660 nan 8.230 nan 0.000 0.427 257 G N 5.457 114.072 108.800 -0.309 0.000 2.347 257 G HA2 0.548 4.507 3.960 -0.001 0.000 0.314 257 G HA3 0.548 4.507 3.960 -0.001 0.000 0.314 257 G C -0.872 173.470 174.900 -0.930 0.000 1.126 257 G CA -0.441 44.222 45.100 -0.728 0.000 0.929 257 G HN 0.553 nan 8.290 nan 0.000 0.441 258 L N 3.258 123.939 121.223 -0.903 0.000 2.321 258 L HA 0.313 4.652 4.340 -0.001 0.000 0.272 258 L C -0.166 176.367 176.870 -0.561 0.000 1.050 258 L CA -0.639 53.815 54.840 -0.644 0.000 0.893 258 L CB 0.603 42.313 42.059 -0.582 0.000 1.272 258 L HN 0.540 nan 8.230 nan 0.000 0.435 259 F N 1.766 121.663 119.950 -0.087 0.000 2.645 259 F HA 0.508 5.034 4.527 -0.001 0.000 0.300 259 F C 0.985 176.761 175.800 -0.040 0.000 1.115 259 F CA -0.398 57.568 58.000 -0.058 0.000 1.355 259 F CB 0.157 39.130 39.000 -0.045 0.000 1.026 259 F HN 0.415 nan 8.300 nan 0.000 0.536 260 A N -0.736 122.123 122.820 0.065 0.000 2.590 260 A HA 0.360 4.679 4.320 -0.001 0.000 0.296 260 A C 0.103 177.700 177.584 0.021 0.000 1.050 260 A CA -0.689 51.380 52.037 0.054 0.000 0.697 260 A CB 0.386 19.430 19.000 0.072 0.000 1.277 260 A HN -0.055 nan 8.150 nan 0.000 0.411 261 D N 0.637 121.052 120.400 0.026 0.000 2.097 261 D HA 0.064 4.703 4.640 -0.001 0.000 0.195 261 D C 1.445 177.776 176.300 0.050 0.000 0.989 261 D CA 2.790 56.808 54.000 0.029 0.000 0.827 261 D CB 0.156 40.975 40.800 0.031 0.000 0.966 261 D HN 0.766 nan 8.370 nan 0.000 0.456 262 G N -0.741 108.092 108.800 0.056 0.000 3.387 262 G HA2 0.133 4.092 3.960 -0.001 0.000 0.194 262 G HA3 0.133 4.092 3.960 -0.001 0.000 0.194 262 G C 0.062 175.005 174.900 0.071 0.000 1.417 262 G CA -0.327 44.818 45.100 0.076 0.000 0.777 262 G HN 0.011 nan 8.290 nan 0.000 0.721 263 N N 0.548 119.290 118.700 0.071 0.000 2.482 263 N HA 0.272 5.012 4.740 -0.001 0.000 0.260 263 N C 0.077 175.620 175.510 0.056 0.000 1.236 263 N CA 0.073 53.162 53.050 0.065 0.000 0.938 263 N CB 0.990 39.515 38.487 0.064 0.000 1.128 263 N HN 0.226 nan 8.380 nan 0.000 0.448 264 M N 1.757 121.389 119.600 0.054 0.000 2.240 264 M HA 0.199 4.678 4.480 -0.001 0.000 0.333 264 M C -1.912 174.409 176.300 0.034 0.000 1.110 264 M CA -1.172 54.157 55.300 0.049 0.000 1.173 264 M CB 0.312 32.941 32.600 0.049 0.000 1.458 264 M HN 0.252 nan 8.290 nan 0.000 0.458 265 P HA 0.074 nan 4.420 nan 0.000 0.268 265 P C -1.040 176.272 177.300 0.021 0.000 1.204 265 P CA -0.512 62.604 63.100 0.027 0.000 0.768 265 P CB 0.121 31.838 31.700 0.028 0.000 0.842 266 V N 1.903 121.831 119.914 0.023 0.000 2.811 266 V HA 0.203 4.323 4.120 -0.001 0.000 0.302 266 V C 1.647 177.766 176.094 0.042 0.000 1.063 266 V CA -0.197 62.111 62.300 0.015 0.000 1.088 266 V CB 0.601 32.430 31.823 0.011 0.000 0.982 266 V HN 0.491 nan 8.190 nan 0.000 0.485 267 R N 2.039 122.557 120.500 0.030 0.000 2.075 267 R HA 0.003 4.343 4.340 -0.001 0.000 0.230 267 R C 0.170 176.656 176.300 0.310 0.000 1.140 267 R CA 1.460 57.632 56.100 0.120 0.000 0.928 267 R CB 0.018 30.344 30.300 0.043 0.000 0.834 267 R HN 0.761 nan 8.270 nan 0.000 0.429 268 W N 0.564 121.858 121.300 -0.009 0.000 2.448 268 W HA 0.434 5.093 4.660 -0.001 0.000 0.339 268 W C -0.247 176.261 176.519 -0.018 0.000 1.124 268 W CA -0.908 56.431 57.345 -0.010 0.000 1.262 268 W CB 0.217 29.664 29.460 -0.022 0.000 1.251 268 W HN 0.069 nan 8.180 nan 0.000 0.597 269 L N 1.852 123.206 121.223 0.219 0.000 2.334 269 L HA 0.986 5.325 4.340 -0.001 0.000 0.273 269 L C 0.109 177.035 176.870 0.093 0.000 1.013 269 L CA -0.262 54.647 54.840 0.116 0.000 0.816 269 L CB 1.791 43.892 42.059 0.071 0.000 1.278 269 L HN 0.530 nan 8.230 nan 0.000 0.431 270 G N 2.786 111.624 108.800 0.063 0.000 2.547 270 G HA2 0.444 4.404 3.960 -0.001 0.000 0.291 270 G HA3 0.444 4.404 3.960 -0.001 0.000 0.291 270 G C -3.235 171.683 174.900 0.029 0.000 1.471 270 G CA -0.756 44.371 45.100 0.044 0.000 0.798 270 G HN 0.446 nan 8.290 nan 0.000 0.504 271 P HA 0.256 nan 4.420 nan 0.000 0.274 271 P C -0.590 176.715 177.300 0.009 0.000 1.260 271 P CA -0.315 62.796 63.100 0.018 0.000 0.793 271 P CB 1.115 32.829 31.700 0.024 0.000 1.048 272 K N 0.050 120.448 120.400 -0.003 0.000 2.098 272 K HA 0.512 4.831 4.320 -0.001 0.000 0.261 272 K C -0.137 176.454 176.600 -0.014 0.000 0.987 272 K CA -0.733 55.535 56.287 -0.031 0.000 0.916 272 K CB 0.851 33.327 32.500 -0.039 0.000 1.039 272 K HN 0.510 nan 8.250 nan 0.000 0.455 273 A N 2.057 124.852 122.820 -0.042 0.000 2.483 273 A HA 0.252 4.571 4.320 -0.001 0.000 0.238 273 A C -0.394 177.218 177.584 0.047 0.000 1.070 273 A CA 0.180 52.235 52.037 0.031 0.000 0.770 273 A CB -0.027 19.011 19.000 0.065 0.000 1.008 273 A HN 0.812 nan 8.150 nan 0.000 0.497 274 T N -0.365 114.240 114.554 0.085 0.000 2.901 274 T HA 0.439 4.789 4.350 -0.001 0.000 0.293 274 T C -0.746 174.041 174.700 0.146 0.000 1.084 274 T CA -0.452 61.709 62.100 0.101 0.000 1.008 274 T CB 0.830 69.746 68.868 0.081 0.000 1.170 274 T HN 0.529 nan 8.240 nan 0.000 0.509 275 Y N 2.423 122.736 120.300 0.022 0.000 2.605 275 Y HA 0.104 4.653 4.550 -0.001 0.000 0.336 275 Y C 1.256 177.193 175.900 0.061 0.000 1.111 275 Y CA 0.417 58.507 58.100 -0.016 0.000 1.422 275 Y CB -1.161 37.226 38.460 -0.122 0.000 1.193 275 Y HN 0.948 nan 8.280 nan 0.000 0.526 276 H N 1.976 120.806 119.070 -0.401 0.000 2.936 276 H HA -0.201 4.355 4.556 -0.001 0.000 0.276 276 H C 1.476 176.723 175.328 -0.135 0.000 1.216 276 H CA 0.019 55.858 56.048 -0.348 0.000 1.132 276 H CB -1.131 28.330 29.762 -0.502 0.000 1.303 276 H HN 0.941 nan 8.280 nan 0.000 0.370 277 G N 1.229 110.065 108.800 0.060 0.000 2.470 277 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.220 277 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.220 277 G C 1.589 176.513 174.900 0.040 0.000 1.121 277 G CA 0.915 46.049 45.100 0.057 0.000 0.766 277 G HN 0.702 nan 8.290 nan 0.000 0.553 278 N N 1.032 119.748 118.700 0.027 0.000 2.515 278 N HA -0.006 4.733 4.740 -0.001 0.000 0.185 278 N C 1.876 177.377 175.510 -0.015 0.000 1.109 278 N CA 1.167 54.225 53.050 0.012 0.000 0.903 278 N CB -0.131 38.362 38.487 0.010 0.000 0.969 278 N HN 0.611 nan 8.380 nan 0.000 0.450 279 I N -3.687 116.863 120.570 -0.034 0.000 4.338 279 I HA 0.285 4.454 4.170 -0.001 0.000 0.315 279 I C 0.447 176.551 176.117 -0.023 0.000 1.262 279 I CA 0.045 61.313 61.300 -0.052 0.000 1.298 279 I CB 0.166 38.091 38.000 -0.125 0.000 1.257 279 I HN -0.301 nan 8.210 nan 0.000 0.444 280 D N 1.787 122.187 120.400 0.000 0.000 2.240 280 D HA 0.093 4.732 4.640 -0.001 0.000 0.206 280 D C 0.698 177.010 176.300 0.021 0.000 0.963 280 D CA 0.945 54.956 54.000 0.018 0.000 0.863 280 D CB 0.250 41.075 40.800 0.040 0.000 0.973 280 D HN 0.174 nan 8.370 nan 0.000 0.501 281 K N 1.238 121.652 120.400 0.024 0.000 2.090 281 K HA 0.395 4.714 4.320 -0.001 0.000 0.249 281 K C -2.084 174.530 176.600 0.023 0.000 0.995 281 K CA -1.582 54.721 56.287 0.027 0.000 0.914 281 K CB 0.708 33.229 32.500 0.035 0.000 1.057 281 K HN 0.028 nan 8.250 nan 0.000 0.462 282 P HA 0.257 nan 4.420 nan 0.000 0.284 282 P C -1.039 176.280 177.300 0.032 0.000 1.292 282 P CA -0.655 62.459 63.100 0.023 0.000 0.800 282 P CB 0.513 32.225 31.700 0.020 0.000 1.188 283 A N 0.403 123.243 122.820 0.033 0.000 2.454 283 A HA 0.374 4.694 4.320 -0.001 0.000 0.260 283 A C 0.261 177.881 177.584 0.059 0.000 1.106 283 A CA -0.267 51.798 52.037 0.048 0.000 0.780 283 A CB -0.546 18.479 19.000 0.043 0.000 1.044 283 A HN 0.294 nan 8.150 nan 0.000 0.498 284 V N 2.618 122.580 119.914 0.079 0.000 2.644 284 V HA 0.570 4.690 4.120 -0.001 0.000 0.295 284 V C 0.412 176.590 176.094 0.140 0.000 1.053 284 V CA -0.166 62.187 62.300 0.087 0.000 0.987 284 V CB 1.641 33.508 31.823 0.074 0.000 1.006 284 V HN 0.925 nan 8.190 nan 0.000 0.472 285 T N 2.162 116.787 114.554 0.119 0.000 2.937 285 T HA 0.307 4.656 4.350 -0.001 0.000 0.297 285 T C -0.315 174.440 174.700 0.093 0.000 0.991 285 T CA -0.433 61.770 62.100 0.172 0.000 0.990 285 T CB 0.867 69.785 68.868 0.084 0.000 0.991 285 T HN 0.769 nan 8.240 nan 0.000 0.440 286 c N 3.460 122.115 118.600 0.091 0.000 2.689 286 c HA 0.683 5.253 4.570 -0.001 0.000 0.409 286 c C 1.361 175.353 174.090 -0.163 0.000 1.293 286 c CA -0.612 55.692 56.329 -0.041 0.000 2.136 286 c CB -0.661 41.820 42.510 -0.048 0.000 2.719 286 c HN 1.028 nan 8.230 nan 0.000 0.644 287 T N -0.944 113.529 114.554 -0.136 0.000 2.896 287 T HA 0.555 4.905 4.350 -0.001 0.000 0.297 287 T C -3.264 171.355 174.700 -0.135 0.000 1.108 287 T CA -1.809 60.190 62.100 -0.169 0.000 1.004 287 T CB 1.417 70.238 68.868 -0.078 0.000 1.159 287 T HN 0.326 nan 8.240 nan 0.000 0.499 288 P HA 0.200 nan 4.420 nan 0.000 0.264 288 P C -0.515 176.802 177.300 0.029 0.000 1.193 288 P CA -0.137 62.947 63.100 -0.027 0.000 0.763 288 P CB 0.148 31.827 31.700 -0.035 0.000 0.810 289 N N 5.238 123.988 118.700 0.083 0.000 2.452 289 N HA 0.060 4.800 4.740 -0.001 0.000 0.266 289 N C -1.565 173.972 175.510 0.044 0.000 1.175 289 N CA -1.510 51.580 53.050 0.068 0.000 0.945 289 N CB 0.163 38.703 38.487 0.088 0.000 1.063 289 N HN 0.199 nan 8.380 nan 0.000 0.472 290 P HA -0.094 nan 4.420 nan 0.000 0.220 290 P C 0.670 177.982 177.300 0.021 0.000 1.148 290 P CA 0.996 64.108 63.100 0.021 0.000 0.803 290 P CB 0.368 32.078 31.700 0.016 0.000 0.782 291 Q N -0.900 118.916 119.800 0.026 0.000 2.096 291 Q HA -0.022 4.318 4.340 -0.001 0.000 0.197 291 Q C 1.094 177.108 176.000 0.024 0.000 0.964 291 Q CA 0.702 56.519 55.803 0.024 0.000 0.838 291 Q CB -0.646 28.108 28.738 0.026 0.000 0.906 291 Q HN 0.154 nan 8.270 nan 0.000 0.444 292 R N 1.982 122.500 120.500 0.029 0.000 2.480 292 R HA -0.034 4.306 4.340 -0.001 0.000 0.303 292 R C -0.405 175.905 176.300 0.018 0.000 0.985 292 R CA 0.079 56.195 56.100 0.025 0.000 1.051 292 R CB 0.090 30.410 30.300 0.033 0.000 0.935 292 R HN 0.140 nan 8.270 nan 0.000 0.410 293 N N 2.493 121.201 118.700 0.012 0.000 2.524 293 N HA -0.014 4.725 4.740 -0.001 0.000 0.283 293 N C -0.109 175.400 175.510 -0.002 0.000 1.142 293 N CA -0.324 52.731 53.050 0.008 0.000 0.984 293 N CB 1.172 39.666 38.487 0.011 0.000 1.155 293 N HN 0.584 nan 8.380 nan 0.000 0.467 294 D N 0.361 120.759 120.400 -0.003 0.000 2.309 294 D HA -0.107 4.533 4.640 -0.001 0.000 0.212 294 D C 1.386 177.672 176.300 -0.023 0.000 0.968 294 D CA 1.063 55.056 54.000 -0.011 0.000 0.882 294 D CB 0.122 40.918 40.800 -0.006 0.000 0.918 294 D HN 0.539 nan 8.370 nan 0.000 0.503 295 S N -0.487 115.203 115.700 -0.017 0.000 2.501 295 S HA 0.042 4.511 4.470 -0.001 0.000 0.220 295 S C 1.018 175.588 174.600 -0.050 0.000 0.997 295 S CA -0.288 57.899 58.200 -0.021 0.000 0.919 295 S CB 0.152 63.355 63.200 0.005 0.000 0.778 295 S HN -0.061 nan 8.310 nan 0.000 0.523 296 V N 4.263 124.144 119.914 -0.056 0.000 2.389 296 V HA 0.315 4.434 4.120 -0.001 0.000 0.264 296 V C -2.438 173.539 176.094 -0.194 0.000 1.049 296 V CA -2.031 60.207 62.300 -0.103 0.000 0.932 296 V CB 0.087 31.890 31.823 -0.034 0.000 1.011 296 V HN 0.160 nan 8.190 nan 0.000 0.475 297 P HA 0.062 nan 4.420 nan 0.000 0.264 297 P C 0.414 177.565 177.300 -0.249 0.000 1.179 297 P CA 0.338 63.200 63.100 -0.396 0.000 0.763 297 P CB 0.245 31.488 31.700 -0.761 0.000 0.806 298 T N 0.466 114.922 114.554 -0.164 0.000 2.874 298 T HA 0.158 4.508 4.350 -0.001 0.000 0.281 298 T C 1.074 175.710 174.700 -0.107 0.000 0.994 298 T CA -0.718 61.320 62.100 -0.104 0.000 1.015 298 T CB 0.442 69.270 68.868 -0.066 0.000 1.028 298 T HN 0.112 nan 8.240 nan 0.000 0.523 299 L N 2.010 123.185 121.223 -0.080 0.000 1.971 299 L HA -0.002 4.337 4.340 -0.001 0.000 0.215 299 L C 2.883 179.708 176.870 -0.075 0.000 1.072 299 L CA 2.628 57.424 54.840 -0.073 0.000 0.758 299 L CB -1.667 40.351 42.059 -0.069 0.000 0.889 299 L HN 0.970 nan 8.230 nan 0.000 0.433 300 A N -1.317 121.462 122.820 -0.069 0.000 1.927 300 A HA -0.337 3.982 4.320 -0.001 0.000 0.220 300 A C 2.172 179.717 177.584 -0.066 0.000 1.185 300 A CA 2.249 54.250 52.037 -0.060 0.000 0.639 300 A CB -0.700 18.272 19.000 -0.045 0.000 0.820 300 A HN 0.716 nan 8.150 nan 0.000 0.451 301 Q N -1.151 118.601 119.800 -0.079 0.000 2.050 301 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 301 Q C 2.301 178.241 176.000 -0.100 0.000 0.980 301 Q CA 1.759 57.507 55.803 -0.092 0.000 0.840 301 Q CB -0.290 28.376 28.738 -0.121 0.000 0.898 301 Q HN 0.757 nan 8.270 nan 0.000 0.424 302 M N -0.198 119.335 119.600 -0.112 0.000 2.132 302 M HA -0.119 4.360 4.480 -0.001 0.000 0.263 302 M C 2.125 178.384 176.300 -0.069 0.000 1.065 302 M CA 1.300 56.551 55.300 -0.081 0.000 1.122 302 M CB -0.456 32.110 32.600 -0.057 0.000 1.365 302 M HN 0.145 nan 8.290 nan 0.000 0.411 303 T N -0.011 114.498 114.554 -0.074 0.000 2.833 303 T HA -0.159 4.190 4.350 -0.001 0.000 0.269 303 T C 1.270 175.908 174.700 -0.102 0.000 1.054 303 T CA 1.722 63.772 62.100 -0.084 0.000 1.135 303 T CB -0.314 68.510 68.868 -0.073 0.000 0.869 303 T HN 0.391 nan 8.240 nan 0.000 0.466 304 D N 0.729 121.078 120.400 -0.086 0.000 2.107 304 D HA -0.040 4.600 4.640 -0.001 0.000 0.204 304 D C 2.163 178.400 176.300 -0.104 0.000 0.978 304 D CA 0.890 54.840 54.000 -0.083 0.000 0.852 304 D CB -0.116 40.650 40.800 -0.056 0.000 1.008 304 D HN -0.009 nan 8.370 nan 0.000 0.458 305 K N 0.601 120.948 120.400 -0.087 0.000 2.113 305 K HA -0.097 4.222 4.320 -0.001 0.000 0.208 305 K C 1.784 178.310 176.600 -0.124 0.000 1.047 305 K CA 1.632 57.868 56.287 -0.084 0.000 0.928 305 K CB -0.848 31.621 32.500 -0.052 0.000 0.716 305 K HN 0.169 nan 8.250 nan 0.000 0.446 306 A N 0.624 123.358 122.820 -0.143 0.000 1.858 306 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 306 A C 2.305 179.669 177.584 -0.365 0.000 1.190 306 A CA 1.802 53.716 52.037 -0.205 0.000 0.617 306 A CB -0.719 18.177 19.000 -0.173 0.000 0.827 306 A HN 0.348 nan 8.150 nan 0.000 0.443 307 I N -0.388 119.945 120.570 -0.396 0.000 2.315 307 I HA -0.291 3.878 4.170 -0.001 0.000 0.251 307 I C 2.579 178.378 176.117 -0.529 0.000 1.125 307 I CA 1.858 62.785 61.300 -0.621 0.000 1.392 307 I CB -0.307 37.396 38.000 -0.494 0.000 1.065 307 I HN 0.617 nan 8.210 nan 0.000 0.424 308 E N 1.477 121.499 120.200 -0.296 0.000 2.015 308 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 308 E C 2.372 178.864 176.600 -0.180 0.000 0.991 308 E CA 1.200 57.494 56.400 -0.177 0.000 0.802 308 E CB -0.040 29.596 29.700 -0.106 0.000 0.759 308 E HN 0.442 nan 8.360 nan 0.000 0.447 309 L N 0.731 121.842 121.223 -0.188 0.000 2.093 309 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 309 L C 2.654 179.400 176.870 -0.207 0.000 1.085 309 L CA 0.686 55.434 54.840 -0.154 0.000 0.755 309 L CB -0.348 41.637 42.059 -0.124 0.000 0.904 309 L HN 0.228 nan 8.230 nan 0.000 0.435 310 L N -0.271 120.724 121.223 -0.380 0.000 2.156 310 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 310 L C 2.636 179.227 176.870 -0.464 0.000 1.095 310 L CA 1.252 55.786 54.840 -0.511 0.000 0.770 310 L CB -0.551 40.943 42.059 -0.942 0.000 0.914 310 L HN 0.374 nan 8.230 nan 0.000 0.439 311 S N -0.732 114.673 115.700 -0.492 0.000 2.603 311 S HA -0.075 4.394 4.470 -0.001 0.000 0.229 311 S C 1.547 176.197 174.600 0.085 0.000 0.972 311 S CA 0.374 58.549 58.200 -0.042 0.000 0.935 311 S CB -0.249 62.978 63.200 0.045 0.000 0.769 311 S HN 0.412 nan 8.310 nan 0.000 0.536 312 K N 1.109 121.514 120.400 0.008 0.000 2.314 312 K HA 0.134 4.453 4.320 -0.001 0.000 0.198 312 K C 0.572 177.210 176.600 0.062 0.000 1.045 312 K CA 0.089 56.396 56.287 0.033 0.000 0.988 312 K CB -0.144 32.354 32.500 -0.003 0.000 0.783 312 K HN 0.291 nan 8.250 nan 0.000 0.484 313 N N 2.266 121.016 118.700 0.084 0.000 2.452 313 N HA -0.069 4.670 4.740 -0.001 0.000 0.266 313 N C 0.608 176.188 175.510 0.117 0.000 1.209 313 N CA 0.426 53.535 53.050 0.098 0.000 0.929 313 N CB 0.827 39.387 38.487 0.121 0.000 1.063 313 N HN 0.046 nan 8.380 nan 0.000 0.472 314 E N 3.575 123.824 120.200 0.081 0.000 2.118 314 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 314 E C 0.905 177.547 176.600 0.071 0.000 0.992 314 E CA 1.283 57.725 56.400 0.071 0.000 0.804 314 E CB 0.154 29.884 29.700 0.049 0.000 0.741 314 E HN 0.668 nan 8.360 nan 0.000 0.458 315 K N -0.078 120.363 120.400 0.069 0.000 2.155 315 K HA 0.033 4.352 4.320 -0.001 0.000 0.203 315 K C 1.166 177.805 176.600 0.064 0.000 1.052 315 K CA 0.795 57.117 56.287 0.057 0.000 0.948 315 K CB 0.203 32.734 32.500 0.051 0.000 0.728 315 K HN 0.161 nan 8.250 nan 0.000 0.448 316 G N 0.885 109.750 108.800 0.108 0.000 2.353 316 G HA2 0.056 4.015 3.960 -0.001 0.000 0.615 316 G HA3 0.056 4.015 3.960 -0.001 0.000 0.615 316 G C -1.325 173.690 174.900 0.192 0.000 1.280 316 G CA -0.663 44.495 45.100 0.096 0.000 1.000 316 G HN 0.198 nan 8.290 nan 0.000 0.516 317 F N -2.216 117.770 119.950 0.059 0.000 2.668 317 F HA 0.856 5.382 4.527 -0.001 0.000 0.309 317 F C -1.241 174.610 175.800 0.085 0.000 1.117 317 F CA -2.011 56.022 58.000 0.055 0.000 0.951 317 F CB 1.648 40.643 39.000 -0.008 0.000 1.323 317 F HN 0.921 nan 8.300 nan 0.000 0.451 318 F N 3.950 124.029 119.950 0.216 0.000 2.493 318 F HA 0.810 5.336 4.527 -0.001 0.000 0.329 318 F C -2.043 173.882 175.800 0.209 0.000 1.126 318 F CA -1.248 56.827 58.000 0.125 0.000 0.937 318 F CB 1.773 40.806 39.000 0.054 0.000 1.146 318 F HN 0.715 nan 8.300 nan 0.000 0.442 319 L N 6.347 127.102 121.223 -0.780 0.000 2.439 319 L HA 0.434 4.773 4.340 -0.001 0.000 0.270 319 L C -1.522 174.976 176.870 -0.621 0.000 0.972 319 L CA -0.257 54.280 54.840 -0.506 0.000 0.836 319 L CB 1.889 43.873 42.059 -0.125 0.000 1.255 319 L HN 0.743 nan 8.230 nan 0.000 0.404 320 Q N 4.442 123.995 119.800 -0.411 0.000 2.400 320 Q HA 0.529 4.868 4.340 -0.001 0.000 0.255 320 Q C -1.617 174.345 176.000 -0.063 0.000 1.008 320 Q CA -0.551 55.150 55.803 -0.171 0.000 0.841 320 Q CB 1.421 30.219 28.738 0.101 0.000 1.220 320 Q HN 0.651 nan 8.270 nan 0.000 0.474 321 V N 4.047 123.913 119.914 -0.081 0.000 2.481 321 V HA 0.384 4.503 4.120 -0.001 0.000 0.286 321 V C -0.138 175.931 176.094 -0.042 0.000 1.042 321 V CA -0.413 61.854 62.300 -0.056 0.000 0.928 321 V CB 1.578 33.356 31.823 -0.075 0.000 0.986 321 V HN 0.719 nan 8.190 nan 0.000 0.462 322 E N 3.010 123.200 120.200 -0.016 0.000 2.246 322 E HA 0.471 4.820 4.350 -0.001 0.000 0.266 322 E C -0.145 176.441 176.600 -0.024 0.000 0.880 322 E CA -0.654 55.739 56.400 -0.011 0.000 0.762 322 E CB 2.057 31.786 29.700 0.048 0.000 1.180 322 E HN 0.801 nan 8.360 nan 0.000 0.416 323 G N 3.155 111.923 108.800 -0.053 0.000 3.064 323 G HA2 0.351 4.311 3.960 -0.001 0.000 0.286 323 G HA3 0.351 4.311 3.960 -0.001 0.000 0.286 323 G C 0.804 175.681 174.900 -0.038 0.000 0.834 323 G CA 0.374 45.435 45.100 -0.065 0.000 1.856 323 G HN 0.570 nan 8.290 nan 0.000 0.559 324 A N 2.047 124.865 122.820 -0.003 0.000 1.873 324 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 324 A C 2.548 180.155 177.584 0.037 0.000 1.193 324 A CA 2.130 54.187 52.037 0.032 0.000 0.629 324 A CB -0.408 18.622 19.000 0.051 0.000 0.826 324 A HN 0.494 nan 8.150 nan 0.000 0.447 325 S N -0.146 115.563 115.700 0.015 0.000 2.595 325 S HA 0.018 4.488 4.470 -0.001 0.000 0.235 325 S C 1.504 176.100 174.600 -0.007 0.000 0.974 325 S CA 0.804 59.014 58.200 0.018 0.000 0.942 325 S CB -0.584 62.620 63.200 0.007 0.000 0.766 325 S HN 0.528 nan 8.310 nan 0.000 0.536 326 I N 1.641 122.188 120.570 -0.039 0.000 2.163 326 I HA -0.256 3.913 4.170 -0.001 0.000 0.243 326 I C 2.427 178.520 176.117 -0.040 0.000 1.085 326 I CA 1.542 62.800 61.300 -0.070 0.000 1.347 326 I CB -0.476 37.467 38.000 -0.095 0.000 1.044 326 I HN 0.236 nan 8.210 nan 0.000 0.408 327 D N 1.285 121.706 120.400 0.035 0.000 2.088 327 D HA -0.216 4.424 4.640 -0.001 0.000 0.191 327 D C 2.151 178.571 176.300 0.200 0.000 0.992 327 D CA 1.760 55.855 54.000 0.159 0.000 0.831 327 D CB 0.012 40.984 40.800 0.286 0.000 0.973 327 D HN 0.197 nan 8.370 nan 0.000 0.447 328 K N -0.404 120.141 120.400 0.241 0.000 2.074 328 K HA -0.194 4.126 4.320 -0.001 0.000 0.209 328 K C 2.206 178.881 176.600 0.124 0.000 1.048 328 K CA 1.151 57.580 56.287 0.236 0.000 0.926 328 K CB -0.196 32.386 32.500 0.138 0.000 0.713 328 K HN 0.266 nan 8.250 nan 0.000 0.444 329 Q N 0.753 120.569 119.800 0.027 0.000 2.297 329 Q HA -0.095 4.244 4.340 -0.001 0.000 0.204 329 Q C 1.633 177.585 176.000 -0.081 0.000 0.962 329 Q CA 1.030 56.817 55.803 -0.027 0.000 0.879 329 Q CB -0.117 28.596 28.738 -0.041 0.000 0.947 329 Q HN 0.362 nan 8.270 nan 0.000 0.462 330 D N -0.160 120.144 120.400 -0.161 0.000 2.103 330 D HA -0.144 4.495 4.640 -0.001 0.000 0.199 330 D C 1.659 177.792 176.300 -0.278 0.000 0.978 330 D CA 0.737 54.571 54.000 -0.276 0.000 0.829 330 D CB 0.251 40.583 40.800 -0.781 0.000 0.981 330 D HN 0.284 nan 8.370 nan 0.000 0.464 331 H N 0.326 119.279 119.070 -0.195 0.000 2.352 331 H HA -0.073 4.483 4.556 -0.001 0.000 0.299 331 H C 1.753 177.059 175.328 -0.036 0.000 1.097 331 H CA 1.503 57.590 56.048 0.066 0.000 1.311 331 H CB -0.125 29.741 29.762 0.173 0.000 1.377 331 H HN 0.147 nan 8.280 nan 0.000 0.504 332 A N 0.218 123.060 122.820 0.036 0.000 2.206 332 A HA 0.332 4.651 4.320 -0.001 0.000 0.211 332 A C 1.599 179.055 177.584 -0.213 0.000 1.158 332 A CA 0.999 53.003 52.037 -0.055 0.000 0.761 332 A CB -0.311 18.672 19.000 -0.028 0.000 0.801 332 A HN 0.492 nan 8.150 nan 0.000 0.473 333 A N -0.504 122.035 122.820 -0.468 0.000 2.869 333 A HA -0.181 4.139 4.320 -0.001 0.000 0.280 333 A C 0.279 177.546 177.584 -0.529 0.000 1.458 333 A CA 0.830 52.260 52.037 -1.012 0.000 0.776 333 A CB -2.448 16.122 19.000 -0.716 0.000 1.028 333 A HN 0.574 nan 8.150 nan 0.000 0.547 334 N N -0.410 118.122 118.700 -0.280 0.000 2.936 334 N HA 0.370 5.109 4.740 -0.001 0.000 0.243 334 N C -1.707 173.790 175.510 -0.022 0.000 1.149 334 N CA -1.612 51.376 53.050 -0.103 0.000 0.914 334 N CB 0.875 39.325 38.487 -0.062 0.000 1.179 334 N HN 0.124 nan 8.380 nan 0.000 0.502 335 P HA -0.137 nan 4.420 nan 0.000 0.215 335 P C 1.292 178.584 177.300 -0.013 0.000 1.163 335 P CA 1.260 64.409 63.100 0.082 0.000 0.894 335 P CB 0.313 32.078 31.700 0.108 0.000 0.791 336 c N -1.481 117.115 118.600 -0.008 0.000 2.419 336 c HA -0.008 4.561 4.570 -0.001 0.000 0.283 336 c C 2.829 176.966 174.090 0.077 0.000 1.373 336 c CA 1.404 57.760 56.329 0.045 0.000 1.781 336 c CB -2.014 40.544 42.510 0.081 0.000 1.886 336 c HN 0.358 nan 8.230 nan 0.000 0.520 337 G N -1.030 107.775 108.800 0.008 0.000 2.408 337 G HA2 -0.157 3.802 3.960 -0.001 0.000 0.213 337 G HA3 -0.157 3.802 3.960 -0.001 0.000 0.213 337 G C 1.537 176.369 174.900 -0.114 0.000 1.177 337 G CA 0.521 45.605 45.100 -0.027 0.000 0.802 337 G HN 0.597 nan 8.290 nan 0.000 0.533 338 Q N -0.069 119.675 119.800 -0.094 0.000 2.050 338 Q HA -0.049 4.290 4.340 -0.001 0.000 0.202 338 Q C 2.512 178.397 176.000 -0.190 0.000 0.980 338 Q CA 1.138 56.874 55.803 -0.111 0.000 0.840 338 Q CB -0.194 28.520 28.738 -0.039 0.000 0.898 338 Q HN 0.527 nan 8.270 nan 0.000 0.424 339 I N 0.267 120.705 120.570 -0.219 0.000 2.202 339 I HA -0.183 3.987 4.170 -0.001 0.000 0.242 339 I C 2.395 178.108 176.117 -0.674 0.000 1.091 339 I CA 1.082 62.195 61.300 -0.311 0.000 1.368 339 I CB -0.690 37.184 38.000 -0.210 0.000 1.058 339 I HN 0.371 nan 8.210 nan 0.000 0.410 340 G N 0.424 108.573 108.800 -1.084 0.000 2.469 340 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.220 340 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.220 340 G C 1.522 175.891 174.900 -0.885 0.000 1.136 340 G CA 0.634 44.626 45.100 -1.847 0.000 0.759 340 G HN 0.292 nan 8.290 nan 0.000 0.562 341 E N 0.319 120.211 120.200 -0.513 0.000 2.208 341 E HA -0.048 4.302 4.350 -0.001 0.000 0.193 341 E C 2.690 179.122 176.600 -0.282 0.000 0.988 341 E CA 1.131 57.348 56.400 -0.305 0.000 0.828 341 E CB -0.407 29.175 29.700 -0.197 0.000 0.763 341 E HN 0.417 nan 8.360 nan 0.000 0.478 342 T N 0.371 114.735 114.554 -0.318 0.000 2.978 342 T HA -0.006 4.344 4.350 -0.001 0.000 0.262 342 T C 2.155 176.643 174.700 -0.353 0.000 1.063 342 T CA 0.431 62.346 62.100 -0.309 0.000 1.140 342 T CB -0.014 68.686 68.868 -0.279 0.000 0.886 342 T HN -0.051 nan 8.240 nan 0.000 0.470 343 V N 2.194 121.909 119.914 -0.332 0.000 2.307 343 V HA -0.177 3.942 4.120 -0.001 0.000 0.245 343 V C 2.489 178.488 176.094 -0.158 0.000 1.045 343 V CA 2.029 64.214 62.300 -0.192 0.000 1.024 343 V CB -0.562 31.167 31.823 -0.157 0.000 0.651 343 V HN 0.464 nan 8.190 nan 0.000 0.449 344 D N -0.118 120.165 120.400 -0.195 0.000 2.104 344 D HA -0.194 4.445 4.640 -0.001 0.000 0.194 344 D C 1.971 178.188 176.300 -0.139 0.000 0.994 344 D CA 1.507 55.427 54.000 -0.134 0.000 0.830 344 D CB -0.186 40.528 40.800 -0.143 0.000 0.959 344 D HN 0.282 nan 8.370 nan 0.000 0.452 345 L N 0.793 121.907 121.223 -0.182 0.000 2.046 345 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 345 L C 1.769 178.521 176.870 -0.196 0.000 1.077 345 L CA 2.342 57.074 54.840 -0.180 0.000 0.747 345 L CB -1.274 40.664 42.059 -0.202 0.000 0.896 345 L HN 0.095 nan 8.230 nan 0.000 0.432 346 D N -0.723 119.518 120.400 -0.264 0.000 2.149 346 D HA -0.274 4.366 4.640 -0.001 0.000 0.194 346 D C 1.925 178.144 176.300 -0.135 0.000 1.001 346 D CA 1.914 55.752 54.000 -0.269 0.000 0.849 346 D CB -0.036 40.551 40.800 -0.356 0.000 0.939 346 D HN 0.628 nan 8.370 nan 0.000 0.449 347 E N -0.114 120.033 120.200 -0.088 0.000 2.051 347 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 347 E C 2.248 178.817 176.600 -0.052 0.000 0.991 347 E CA 0.984 57.357 56.400 -0.045 0.000 0.799 347 E CB -0.243 29.442 29.700 -0.025 0.000 0.748 347 E HN 0.409 nan 8.360 nan 0.000 0.449 348 A N 1.076 123.854 122.820 -0.070 0.000 1.865 348 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 348 A C 2.555 180.103 177.584 -0.059 0.000 1.191 348 A CA 1.625 53.623 52.037 -0.065 0.000 0.623 348 A CB -0.991 17.961 19.000 -0.079 0.000 0.826 348 A HN 0.136 nan 8.150 nan 0.000 0.444 349 V N 0.027 119.890 119.914 -0.084 0.000 2.317 349 V HA -0.396 3.723 4.120 -0.001 0.000 0.251 349 V C 2.664 178.728 176.094 -0.049 0.000 1.065 349 V CA 2.467 64.719 62.300 -0.080 0.000 1.049 349 V CB -1.038 30.710 31.823 -0.124 0.000 0.651 349 V HN 0.655 nan 8.190 nan 0.000 0.450 350 Q N -0.702 119.070 119.800 -0.047 0.000 2.135 350 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 350 Q C 2.526 178.529 176.000 0.004 0.000 0.981 350 Q CA 1.305 57.095 55.803 -0.022 0.000 0.856 350 Q CB -0.157 28.573 28.738 -0.012 0.000 0.902 350 Q HN 0.541 nan 8.270 nan 0.000 0.425 351 R N -0.049 120.455 120.500 0.006 0.000 2.115 351 R HA 0.018 4.358 4.340 -0.001 0.000 0.226 351 R C 2.044 178.391 176.300 0.077 0.000 1.100 351 R CA 1.058 57.179 56.100 0.034 0.000 0.980 351 R CB -0.886 29.420 30.300 0.009 0.000 0.875 351 R HN 0.235 nan 8.270 nan 0.000 0.445 352 A N 1.669 124.520 122.820 0.052 0.000 1.865 352 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 352 A C 2.363 180.044 177.584 0.162 0.000 1.191 352 A CA 1.209 53.304 52.037 0.097 0.000 0.623 352 A CB -0.663 18.361 19.000 0.040 0.000 0.826 352 A HN 0.186 nan 8.150 nan 0.000 0.444 353 L N -0.957 120.315 121.223 0.080 0.000 2.141 353 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 353 L C 2.563 179.462 176.870 0.048 0.000 1.094 353 L CA 1.392 56.256 54.840 0.041 0.000 0.763 353 L CB -0.620 41.393 42.059 -0.077 0.000 0.908 353 L HN 0.496 nan 8.230 nan 0.000 0.437 354 E N -0.177 120.063 120.200 0.066 0.000 2.058 354 E HA -0.256 4.093 4.350 -0.001 0.000 0.194 354 E C 1.910 178.576 176.600 0.110 0.000 0.997 354 E CA 1.620 58.059 56.400 0.066 0.000 0.801 354 E CB -0.142 29.600 29.700 0.070 0.000 0.746 354 E HN 0.368 nan 8.360 nan 0.000 0.450 355 F N 1.367 121.344 119.950 0.045 0.000 2.022 355 F HA -0.141 4.385 4.527 -0.001 0.000 0.293 355 F C 2.273 178.128 175.800 0.092 0.000 1.142 355 F CA 1.559 59.602 58.000 0.072 0.000 1.177 355 F CB -0.785 38.272 39.000 0.096 0.000 0.982 355 F HN -0.029 nan 8.300 nan 0.000 0.473 356 A N 0.306 123.219 122.820 0.155 0.000 2.001 356 A HA -0.384 3.936 4.320 -0.001 0.000 0.224 356 A C 2.323 179.945 177.584 0.064 0.000 1.203 356 A CA 2.537 54.635 52.037 0.101 0.000 0.667 356 A CB -1.180 18.018 19.000 0.329 0.000 0.823 356 A HN 0.596 nan 8.150 nan 0.000 0.473 357 K N -1.201 119.235 120.400 0.061 0.000 2.062 357 K HA -0.135 4.185 4.320 -0.001 0.000 0.205 357 K C 2.118 178.699 176.600 -0.031 0.000 1.051 357 K CA 1.555 57.876 56.287 0.057 0.000 0.941 357 K CB -0.094 32.396 32.500 -0.016 0.000 0.719 357 K HN 0.303 nan 8.250 nan 0.000 0.440 358 K N 1.034 121.369 120.400 -0.108 0.000 1.984 358 K HA -0.098 4.221 4.320 -0.001 0.000 0.209 358 K C 1.969 178.454 176.600 -0.192 0.000 1.046 358 K CA 1.210 57.421 56.287 -0.126 0.000 0.934 358 K CB -0.309 32.123 32.500 -0.113 0.000 0.717 358 K HN 0.087 nan 8.250 nan 0.000 0.438 359 E N -0.029 119.932 120.200 -0.398 0.000 2.086 359 E HA -0.210 4.139 4.350 -0.001 0.000 0.200 359 E C 1.072 177.542 176.600 -0.216 0.000 1.012 359 E CA 1.759 57.910 56.400 -0.415 0.000 0.812 359 E CB -0.257 28.915 29.700 -0.881 0.000 0.743 359 E HN 0.469 nan 8.360 nan 0.000 0.453 360 G N 0.506 109.200 108.800 -0.176 0.000 2.162 360 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.260 360 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.260 360 G C 0.676 175.512 174.900 -0.106 0.000 0.976 360 G CA 0.692 45.731 45.100 -0.100 0.000 0.655 360 G HN 0.475 nan 8.290 nan 0.000 0.533 361 N N -0.772 117.861 118.700 -0.112 0.000 2.143 361 N HA 0.142 4.881 4.740 -0.001 0.000 0.229 361 N C -0.280 175.184 175.510 -0.077 0.000 1.294 361 N CA 0.118 53.117 53.050 -0.085 0.000 0.883 361 N CB 0.918 39.371 38.487 -0.057 0.000 1.148 361 N HN 0.251 nan 8.380 nan 0.000 0.511 362 T N 1.541 116.052 114.554 -0.072 0.000 2.806 362 T HA 0.280 4.630 4.350 -0.001 0.000 0.290 362 T C -0.460 174.212 174.700 -0.046 0.000 0.966 362 T CA -0.344 61.745 62.100 -0.018 0.000 1.060 362 T CB 1.835 70.791 68.868 0.147 0.000 0.927 362 T HN -0.009 nan 8.240 nan 0.000 0.485 363 L N 5.405 126.605 121.223 -0.040 0.000 2.255 363 L HA 0.558 4.898 4.340 -0.001 0.000 0.289 363 L C -0.809 176.063 176.870 0.003 0.000 1.046 363 L CA -0.298 54.517 54.840 -0.041 0.000 0.816 363 L CB 0.529 42.580 42.059 -0.013 0.000 1.197 363 L HN 0.419 nan 8.230 nan 0.000 0.427 364 V N 7.018 126.961 119.914 0.049 0.000 2.427 364 V HA 0.492 4.612 4.120 -0.001 0.000 0.286 364 V C 0.095 176.203 176.094 0.024 0.000 1.034 364 V CA -0.343 61.997 62.300 0.066 0.000 0.893 364 V CB 1.492 33.407 31.823 0.152 0.000 0.982 364 V HN 0.624 nan 8.190 nan 0.000 0.452 365 I N 5.036 125.585 120.570 -0.035 0.000 2.468 365 I HA 0.423 4.593 4.170 -0.001 0.000 0.285 365 I C -0.809 175.229 176.117 -0.132 0.000 1.039 365 I CA -0.701 60.550 61.300 -0.081 0.000 1.074 365 I CB 2.145 40.083 38.000 -0.103 0.000 1.228 365 I HN 0.249 nan 8.210 nan 0.000 0.436 366 V N 5.210 125.041 119.914 -0.138 0.000 2.328 366 V HA 0.609 4.728 4.120 -0.001 0.000 0.278 366 V C 0.056 176.022 176.094 -0.214 0.000 1.021 366 V CA -0.087 62.111 62.300 -0.169 0.000 0.838 366 V CB 1.371 33.109 31.823 -0.141 0.000 0.999 366 V HN 0.868 nan 8.190 nan 0.000 0.447 367 T N 3.316 117.715 114.554 -0.258 0.000 2.671 367 T HA 0.843 5.193 4.350 -0.001 0.000 0.300 367 T C -1.001 173.551 174.700 -0.246 0.000 1.238 367 T CA 0.334 62.269 62.100 -0.275 0.000 1.020 367 T CB 1.980 70.595 68.868 -0.421 0.000 1.503 367 T HN 0.909 nan 8.240 nan 0.000 0.497 368 A N 0.335 123.044 122.820 -0.184 0.000 2.387 368 A HA 0.697 5.017 4.320 -0.001 0.000 0.298 368 A C 0.541 178.034 177.584 -0.151 0.000 1.165 368 A CA 0.013 51.931 52.037 -0.198 0.000 0.814 368 A CB 1.096 19.975 19.000 -0.202 0.000 1.357 368 A HN 0.883 nan 8.150 nan 0.000 0.443 369 D N -0.972 119.303 120.400 -0.209 0.000 2.240 369 D HA 0.114 4.753 4.640 -0.001 0.000 0.206 369 D C 0.480 176.634 176.300 -0.243 0.000 0.963 369 D CA 1.687 55.686 54.000 -0.003 0.000 0.863 369 D CB -0.243 40.749 40.800 0.320 0.000 0.973 369 D HN 0.776 nan 8.370 nan 0.000 0.501 370 H N -1.744 117.145 119.070 -0.302 0.000 2.905 370 H HA 0.742 5.298 4.556 -0.001 0.000 0.280 370 H C -1.403 173.740 175.328 -0.308 0.000 1.445 370 H CA -0.995 54.721 56.048 -0.553 0.000 1.165 370 H CB 0.856 30.464 29.762 -0.256 0.000 1.857 370 H HN 0.078 nan 8.280 nan 0.000 0.567 371 A N 0.235 123.086 122.820 0.051 0.000 2.294 371 A HA 0.559 4.879 4.320 -0.001 0.000 0.330 371 A C -0.832 176.870 177.584 0.196 0.000 1.133 371 A CA -0.458 51.646 52.037 0.112 0.000 0.836 371 A CB 0.801 19.898 19.000 0.161 0.000 1.190 371 A HN 0.722 nan 8.150 nan 0.000 0.492 372 H N -0.345 118.773 119.070 0.080 0.000 2.824 372 H HA 0.622 5.177 4.556 -0.001 0.000 0.345 372 H C 1.347 176.709 175.328 0.057 0.000 1.252 372 H CA 0.129 56.216 56.048 0.065 0.000 1.246 372 H CB 2.107 31.874 29.762 0.009 0.000 1.908 372 H HN 0.657 nan 8.280 nan 0.000 0.601 373 A N 0.995 124.094 122.820 0.465 0.000 1.908 373 A HA -0.134 4.186 4.320 -0.001 0.000 0.218 373 A C 1.304 178.921 177.584 0.056 0.000 1.181 373 A CA 1.497 53.694 52.037 0.267 0.000 0.627 373 A CB -0.725 18.501 19.000 0.378 0.000 0.818 373 A HN 0.541 nan 8.150 nan 0.000 0.445 374 S N -0.222 115.430 115.700 -0.080 0.000 2.573 374 S HA 0.159 4.629 4.470 -0.001 0.000 0.297 374 S C -0.052 174.403 174.600 -0.242 0.000 1.280 374 S CA 0.256 58.201 58.200 -0.424 0.000 1.061 374 S CB 0.052 63.040 63.200 -0.353 0.000 0.812 374 S HN 0.560 nan 8.310 nan 0.000 0.500 375 Q N 2.522 122.142 119.800 -0.300 0.000 2.456 375 Q HA 0.535 4.874 4.340 -0.001 0.000 0.283 375 Q C -1.131 174.795 176.000 -0.124 0.000 1.084 375 Q CA -0.730 54.987 55.803 -0.144 0.000 0.801 375 Q CB 2.017 30.703 28.738 -0.086 0.000 1.434 375 Q HN 0.756 nan 8.270 nan 0.000 0.419 376 I N 2.498 123.034 120.570 -0.057 0.000 2.388 376 I HA 0.254 4.423 4.170 -0.001 0.000 0.281 376 I C 0.109 176.218 176.117 -0.012 0.000 1.046 376 I CA -0.696 60.588 61.300 -0.027 0.000 1.187 376 I CB 0.827 38.824 38.000 -0.004 0.000 1.351 376 I HN 0.308 nan 8.210 nan 0.000 0.472 377 V N 2.780 122.689 119.914 -0.009 0.000 3.336 377 V HA 0.825 4.945 4.120 -0.001 0.000 0.314 377 V C 0.694 176.791 176.094 0.006 0.000 1.088 377 V CA -0.790 61.511 62.300 0.001 0.000 1.033 377 V CB 1.342 33.168 31.823 0.004 0.000 1.181 377 V HN 0.630 nan 8.190 nan 0.000 0.449 378 A N 0.795 123.618 122.820 0.005 0.000 2.366 378 A HA 0.570 4.890 4.320 -0.001 0.000 0.249 378 A C -1.242 176.344 177.584 0.003 0.000 1.084 378 A CA -0.974 51.066 52.037 0.004 0.000 0.794 378 A CB -0.307 18.694 19.000 0.001 0.000 1.034 378 A HN 0.808 nan 8.150 nan 0.000 0.491 379 P HA -0.182 nan 4.420 nan 0.000 0.216 379 P C 0.562 177.855 177.300 -0.012 0.000 1.157 379 P CA 1.798 64.899 63.100 0.001 0.000 0.880 379 P CB 0.039 31.739 31.700 0.001 0.000 0.791 380 D N -2.172 118.217 120.400 -0.018 0.000 2.352 380 D HA -0.009 4.630 4.640 -0.001 0.000 0.236 380 D C -0.266 176.009 176.300 -0.041 0.000 1.148 380 D CA 0.207 54.187 54.000 -0.033 0.000 0.844 380 D CB -0.954 39.828 40.800 -0.030 0.000 0.933 380 D HN 0.041 nan 8.370 nan 0.000 0.507 381 T N 1.012 115.548 114.554 -0.029 0.000 2.916 381 T HA 0.074 4.423 4.350 -0.001 0.000 0.303 381 T C 0.356 175.024 174.700 -0.052 0.000 1.025 381 T CA 0.071 62.156 62.100 -0.024 0.000 1.142 381 T CB 1.182 70.049 68.868 -0.002 0.000 0.947 381 T HN 0.032 nan 8.240 nan 0.000 0.544 382 K N 2.392 122.762 120.400 -0.050 0.000 2.484 382 K HA 0.530 4.850 4.320 -0.001 0.000 0.226 382 K C -0.256 176.367 176.600 0.038 0.000 1.031 382 K CA -0.381 55.851 56.287 -0.091 0.000 1.026 382 K CB 0.905 33.333 32.500 -0.121 0.000 1.412 382 K HN 0.689 nan 8.250 nan 0.000 0.492 383 A N 2.431 125.304 122.820 0.089 0.000 2.279 383 A HA 0.456 4.775 4.320 -0.001 0.000 0.303 383 A C -1.554 176.184 177.584 0.256 0.000 1.108 383 A CA -1.163 50.962 52.037 0.147 0.000 0.830 383 A CB 0.246 19.319 19.000 0.120 0.000 1.106 383 A HN 0.439 nan 8.150 nan 0.000 0.493 384 P HA 0.064 nan 4.420 nan 0.000 0.230 384 P C 1.004 178.454 177.300 0.250 0.000 1.168 384 P CA 1.175 64.433 63.100 0.262 0.000 0.793 384 P CB 0.253 32.043 31.700 0.150 0.000 0.851 385 G N 0.790 109.721 108.800 0.217 0.000 3.086 385 G HA2 0.456 4.415 3.960 -0.001 0.000 0.159 385 G HA3 0.456 4.415 3.960 -0.001 0.000 0.159 385 G C -0.570 174.482 174.900 0.254 0.000 1.654 385 G CA -0.411 44.811 45.100 0.204 0.000 1.078 385 G HN 0.090 nan 8.290 nan 0.000 0.558 386 L N 0.931 122.295 121.223 0.234 0.000 2.333 386 L HA 0.504 4.843 4.340 -0.001 0.000 0.280 386 L C 0.263 177.285 176.870 0.254 0.000 1.004 386 L CA -0.709 54.264 54.840 0.222 0.000 0.820 386 L CB 2.163 44.318 42.059 0.160 0.000 1.247 386 L HN 0.648 nan 8.230 nan 0.000 0.416 387 T N -0.152 114.515 114.554 0.188 0.000 2.905 387 T HA 0.740 5.089 4.350 -0.001 0.000 0.283 387 T C -0.758 174.027 174.700 0.141 0.000 1.031 387 T CA -0.850 61.347 62.100 0.161 0.000 1.002 387 T CB 2.340 71.268 68.868 0.100 0.000 1.200 387 T HN 0.610 nan 8.240 nan 0.000 0.560 388 Q N -0.582 119.290 119.800 0.121 0.000 2.468 388 Q HA 0.539 4.879 4.340 -0.001 0.000 0.263 388 Q C -2.138 173.914 176.000 0.087 0.000 0.979 388 Q CA -0.877 54.986 55.803 0.101 0.000 0.932 388 Q CB 1.703 30.511 28.738 0.116 0.000 1.462 388 Q HN 1.152 nan 8.270 nan 0.000 0.403 389 A N 4.477 127.340 122.820 0.073 0.000 2.260 389 A HA 0.646 4.966 4.320 -0.001 0.000 0.308 389 A C -1.068 176.573 177.584 0.096 0.000 1.254 389 A CA -0.423 51.658 52.037 0.072 0.000 0.874 389 A CB 0.474 19.505 19.000 0.051 0.000 1.153 389 A HN 0.555 nan 8.150 nan 0.000 0.527 390 L N 2.198 123.499 121.223 0.130 0.000 2.334 390 L HA 0.372 4.711 4.340 -0.001 0.000 0.276 390 L C 0.003 176.994 176.870 0.202 0.000 1.014 390 L CA -0.410 54.557 54.840 0.210 0.000 0.815 390 L CB 1.437 43.680 42.059 0.307 0.000 1.268 390 L HN 0.802 nan 8.230 nan 0.000 0.428 391 N N 0.674 119.502 118.700 0.215 0.000 2.420 391 N HA 0.279 5.019 4.740 -0.001 0.000 0.249 391 N C -0.084 175.399 175.510 -0.045 0.000 1.033 391 N CA -0.154 52.942 53.050 0.078 0.000 0.944 391 N CB 1.024 39.536 38.487 0.043 0.000 1.113 391 N HN 0.665 nan 8.380 nan 0.000 0.502 392 T N -0.629 113.865 114.554 -0.100 0.000 2.902 392 T HA 0.182 4.532 4.350 -0.001 0.000 0.280 392 T C 1.281 175.815 174.700 -0.278 0.000 0.992 392 T CA -0.746 61.177 62.100 -0.296 0.000 1.015 392 T CB 1.437 70.238 68.868 -0.112 0.000 1.044 392 T HN 0.398 nan 8.240 nan 0.000 0.520 393 K N 0.559 120.756 120.400 -0.338 0.000 2.304 393 K HA -0.214 4.106 4.320 -0.001 0.000 0.204 393 K C 1.340 177.864 176.600 -0.126 0.000 1.044 393 K CA 1.987 58.147 56.287 -0.212 0.000 0.932 393 K CB -0.558 31.837 32.500 -0.176 0.000 0.735 393 K HN 0.635 nan 8.250 nan 0.000 0.468 394 D N -1.157 119.181 120.400 -0.104 0.000 2.224 394 D HA -0.006 4.633 4.640 -0.001 0.000 0.205 394 D C 1.387 177.653 176.300 -0.057 0.000 0.965 394 D CA 1.510 55.470 54.000 -0.066 0.000 0.852 394 D CB 0.315 41.087 40.800 -0.047 0.000 0.947 394 D HN 0.535 nan 8.370 nan 0.000 0.494 395 G N 0.266 109.028 108.800 -0.064 0.000 2.278 395 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.210 395 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.210 395 G C 0.506 175.386 174.900 -0.033 0.000 1.000 395 G CA 0.187 45.258 45.100 -0.048 0.000 0.635 395 G HN 0.614 nan 8.290 nan 0.000 0.495 396 A N 0.257 123.059 122.820 -0.029 0.000 2.322 396 A HA 0.731 5.051 4.320 -0.001 0.000 0.269 396 A C 0.396 177.979 177.584 -0.002 0.000 1.094 396 A CA 0.143 52.172 52.037 -0.013 0.000 0.807 396 A CB 1.234 20.228 19.000 -0.010 0.000 1.047 396 A HN 1.078 nan 8.150 nan 0.000 0.487 397 V N 3.393 123.314 119.914 0.012 0.000 2.406 397 V HA 0.277 4.396 4.120 -0.001 0.000 0.272 397 V C 0.299 176.418 176.094 0.040 0.000 1.043 397 V CA 0.044 62.363 62.300 0.032 0.000 0.915 397 V CB 0.912 32.752 31.823 0.028 0.000 0.988 397 V HN 0.910 nan 8.190 nan 0.000 0.466 398 M N 6.446 126.086 119.600 0.067 0.000 2.268 398 M HA 0.590 5.070 4.480 -0.001 0.000 0.344 398 M C -1.351 174.993 176.300 0.074 0.000 1.106 398 M CA -0.370 54.972 55.300 0.069 0.000 1.010 398 M CB 1.639 34.296 32.600 0.095 0.000 1.649 398 M HN 0.405 nan 8.290 nan 0.000 0.443 399 V N 6.357 126.301 119.914 0.050 0.000 2.483 399 V HA 0.495 4.614 4.120 -0.001 0.000 0.295 399 V C -0.136 175.977 176.094 0.033 0.000 1.035 399 V CA -0.506 61.822 62.300 0.046 0.000 0.896 399 V CB 1.853 33.694 31.823 0.031 0.000 0.986 399 V HN 0.965 nan 8.190 nan 0.000 0.447 400 M N 2.881 122.505 119.600 0.039 0.000 2.598 400 M HA 0.570 5.049 4.480 -0.001 0.000 0.317 400 M C -0.370 175.921 176.300 -0.016 0.000 1.179 400 M CA -0.202 55.088 55.300 -0.016 0.000 0.936 400 M CB 2.281 34.872 32.600 -0.014 0.000 1.713 400 M HN 0.639 nan 8.290 nan 0.000 0.460 401 S N 0.898 116.508 115.700 -0.149 0.000 2.548 401 S HA 0.717 5.187 4.470 -0.001 0.000 0.286 401 S C -2.002 172.437 174.600 -0.268 0.000 1.098 401 S CA -0.484 57.672 58.200 -0.073 0.000 0.930 401 S CB 0.953 64.145 63.200 -0.013 0.000 1.070 401 S HN 0.540 nan 8.310 nan 0.000 0.480 402 Y N 1.511 121.848 120.300 0.063 0.000 2.475 402 Y HA 0.470 5.020 4.550 -0.001 0.000 0.343 402 Y C 0.733 176.681 175.900 0.079 0.000 1.068 402 Y CA -0.747 57.393 58.100 0.067 0.000 1.307 402 Y CB 1.687 40.181 38.460 0.058 0.000 1.097 402 Y HN 0.789 nan 8.280 nan 0.000 0.530 403 G N 1.505 110.418 108.800 0.189 0.000 4.716 403 G HA2 0.026 3.985 3.960 -0.001 0.000 0.282 403 G HA3 0.026 3.985 3.960 -0.001 0.000 0.282 403 G C 0.186 175.158 174.900 0.120 0.000 1.173 403 G CA -0.448 44.742 45.100 0.150 0.000 0.913 403 G HN 0.518 nan 8.290 nan 0.000 0.566 404 N N -0.903 117.876 118.700 0.132 0.000 2.187 404 N HA 0.154 4.894 4.740 -0.001 0.000 0.212 404 N C -0.059 175.511 175.510 0.100 0.000 1.152 404 N CA -0.227 52.888 53.050 0.108 0.000 0.872 404 N CB 1.071 39.625 38.487 0.112 0.000 1.025 404 N HN 0.076 nan 8.380 nan 0.000 0.514 405 S N -0.697 115.066 115.700 0.104 0.000 2.541 405 S HA 0.380 4.849 4.470 -0.001 0.000 0.271 405 S C -0.371 174.268 174.600 0.065 0.000 1.133 405 S CA -0.510 57.740 58.200 0.083 0.000 0.876 405 S CB 1.602 64.862 63.200 0.100 0.000 1.105 405 S HN 0.152 nan 8.310 nan 0.000 0.470 406 E N 1.142 121.367 120.200 0.041 0.000 2.399 406 E HA 0.122 4.472 4.350 -0.001 0.000 0.205 406 E C -0.370 176.239 176.600 0.016 0.000 0.906 406 E CA 0.044 56.456 56.400 0.020 0.000 0.998 406 E CB 0.408 30.111 29.700 0.004 0.000 1.002 406 E HN 0.657 nan 8.360 nan 0.000 0.501 407 E N 1.936 122.149 120.200 0.023 0.000 2.422 407 E HA -0.020 4.329 4.350 -0.001 0.000 0.260 407 E C -0.306 176.308 176.600 0.025 0.000 1.108 407 E CA 0.238 56.649 56.400 0.018 0.000 0.943 407 E CB 0.417 30.129 29.700 0.020 0.000 0.961 407 E HN 0.044 nan 8.360 nan 0.000 0.443 408 D N 1.629 122.038 120.400 0.014 0.000 2.885 408 D HA 0.048 4.687 4.640 -0.001 0.000 0.234 408 D C -0.580 175.736 176.300 0.027 0.000 1.129 408 D CA 0.363 54.372 54.000 0.014 0.000 0.991 408 D CB -0.007 40.794 40.800 0.001 0.000 1.137 408 D HN 0.080 nan 8.370 nan 0.000 0.459 409 S N 1.014 116.750 115.700 0.060 0.000 2.546 409 S HA 0.004 4.474 4.470 -0.001 0.000 0.303 409 S C -0.949 173.768 174.600 0.197 0.000 1.067 409 S CA -0.796 57.476 58.200 0.121 0.000 0.944 409 S CB 1.094 64.344 63.200 0.083 0.000 1.155 409 S HN -0.008 nan 8.310 nan 0.000 0.449 410 Q N 2.831 122.770 119.800 0.233 0.000 2.394 410 Q HA 0.404 4.744 4.340 -0.001 0.000 0.248 410 Q C 0.313 176.536 176.000 0.373 0.000 0.992 410 Q CA 0.066 56.023 55.803 0.257 0.000 0.888 410 Q CB 0.894 29.777 28.738 0.242 0.000 1.257 410 Q HN 0.854 nan 8.270 nan 0.000 0.462 411 E N -0.186 120.184 120.200 0.283 0.000 2.369 411 E HA 0.386 4.736 4.350 -0.001 0.000 0.270 411 E C -0.826 175.791 176.600 0.029 0.000 0.909 411 E CA -0.849 55.664 56.400 0.188 0.000 0.775 411 E CB 0.904 30.681 29.700 0.129 0.000 1.270 411 E HN 0.530 nan 8.360 nan 0.000 0.445 412 H N 0.592 119.369 119.070 -0.489 0.000 3.119 412 H HA 0.019 4.575 4.556 -0.001 0.000 0.334 412 H C -0.199 175.049 175.328 -0.133 0.000 1.042 412 H CA 0.699 56.439 56.048 -0.512 0.000 1.354 412 H CB 0.400 29.806 29.762 -0.594 0.000 1.285 412 H HN 0.494 nan 8.280 nan 0.000 0.601 413 T N 0.661 115.284 114.554 0.115 0.000 2.930 413 T HA 0.309 4.659 4.350 -0.001 0.000 0.290 413 T C 1.427 176.267 174.700 0.234 0.000 1.052 413 T CA -0.419 61.774 62.100 0.154 0.000 1.017 413 T CB 1.854 70.805 68.868 0.139 0.000 1.137 413 T HN 0.696 nan 8.240 nan 0.000 0.511 414 G N 0.241 109.158 108.800 0.195 0.000 2.683 414 G HA2 0.117 4.077 3.960 -0.001 0.000 0.213 414 G HA3 0.117 4.077 3.960 -0.001 0.000 0.213 414 G C 0.755 175.741 174.900 0.144 0.000 1.142 414 G CA -0.039 45.172 45.100 0.185 0.000 0.793 414 G HN 0.753 nan 8.290 nan 0.000 0.534 415 S N 0.624 116.427 115.700 0.173 0.000 2.550 415 S HA 0.091 4.560 4.470 -0.001 0.000 0.285 415 S C 0.914 175.677 174.600 0.272 0.000 1.326 415 S CA -0.254 58.042 58.200 0.160 0.000 1.037 415 S CB 0.257 63.537 63.200 0.134 0.000 0.838 415 S HN 0.605 nan 8.310 nan 0.000 0.519 416 Q N 2.535 122.455 119.800 0.200 0.000 2.421 416 Q HA 0.480 4.820 4.340 -0.001 0.000 0.255 416 Q C -0.297 175.854 176.000 0.253 0.000 1.013 416 Q CA -0.482 55.474 55.803 0.255 0.000 0.895 416 Q CB 0.238 29.083 28.738 0.178 0.000 1.271 416 Q HN 0.588 nan 8.270 nan 0.000 0.460 417 L N -2.116 119.283 121.223 0.293 0.000 2.327 417 L HA 0.652 4.991 4.340 -0.001 0.000 0.258 417 L C -0.260 176.726 176.870 0.193 0.000 1.024 417 L CA -1.483 53.476 54.840 0.198 0.000 0.825 417 L CB 1.656 43.792 42.059 0.128 0.000 1.386 417 L HN 0.696 nan 8.230 nan 0.000 0.417 418 R N 0.825 121.371 120.500 0.075 0.000 2.784 418 R HA 0.548 4.888 4.340 -0.001 0.000 0.266 418 R C -1.120 175.105 176.300 -0.124 0.000 1.044 418 R CA -0.075 56.024 56.100 -0.001 0.000 1.151 418 R CB 0.539 30.828 30.300 -0.018 0.000 1.037 418 R HN 0.870 nan 8.270 nan 0.000 0.478 419 I N 2.512 122.971 120.570 -0.184 0.000 2.563 419 I HA 0.376 4.546 4.170 -0.001 0.000 0.285 419 I C -1.548 174.463 176.117 -0.176 0.000 1.123 419 I CA -0.262 60.843 61.300 -0.325 0.000 1.059 419 I CB 1.604 39.244 38.000 -0.601 0.000 1.229 419 I HN 0.777 nan 8.210 nan 0.000 0.442 420 A N 5.906 128.638 122.820 -0.147 0.000 2.318 420 A HA 0.975 5.295 4.320 -0.001 0.000 0.324 420 A C -0.668 176.881 177.584 -0.059 0.000 1.170 420 A CA -0.073 51.918 52.037 -0.076 0.000 0.810 420 A CB 1.412 20.378 19.000 -0.056 0.000 1.198 420 A HN 0.906 nan 8.150 nan 0.000 0.484 421 A N 0.985 123.799 122.820 -0.010 0.000 2.486 421 A HA 0.880 5.200 4.320 -0.001 0.000 0.289 421 A C -1.511 176.143 177.584 0.118 0.000 1.176 421 A CA -0.519 51.532 52.037 0.022 0.000 0.757 421 A CB 1.348 20.342 19.000 -0.010 0.000 1.337 421 A HN 1.879 nan 8.150 nan 0.000 0.423 422 Y N -0.484 119.802 120.300 -0.022 0.000 2.390 422 Y HA 0.541 5.091 4.550 -0.001 0.000 0.324 422 Y C 0.074 175.967 175.900 -0.011 0.000 1.151 422 Y CA 0.405 58.497 58.100 -0.014 0.000 1.053 422 Y CB 1.056 39.511 38.460 -0.009 0.000 1.277 422 Y HN 2.294 nan 8.280 nan 0.000 0.432 423 G N 4.680 112.961 108.800 -0.865 0.000 2.342 423 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.220 423 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.220 423 G C -3.141 171.557 174.900 -0.337 0.000 1.243 423 G CA -0.883 43.778 45.100 -0.731 0.000 1.083 423 G HN 0.529 nan 8.290 nan 0.000 0.500 424 P HA 0.405 nan 4.420 nan 0.000 0.263 424 P C -0.023 177.228 177.300 -0.082 0.000 1.195 424 P CA 1.075 64.061 63.100 -0.190 0.000 0.762 424 P CB -0.198 31.491 31.700 -0.017 0.000 0.799 425 H N 1.062 120.088 119.070 -0.074 0.000 2.958 425 H HA -0.225 4.330 4.556 -0.001 0.000 0.274 425 H C 1.265 176.564 175.328 -0.047 0.000 1.184 425 H CA 0.741 56.760 56.048 -0.048 0.000 1.143 425 H CB -2.088 27.652 29.762 -0.036 0.000 1.297 425 H HN 0.507 nan 8.280 nan 0.000 0.356 426 A N 0.516 123.320 122.820 -0.027 0.000 2.066 426 A HA 0.202 4.521 4.320 -0.001 0.000 0.218 426 A C 2.555 180.138 177.584 -0.003 0.000 1.157 426 A CA 1.376 53.400 52.037 -0.021 0.000 0.670 426 A CB -0.669 18.294 19.000 -0.061 0.000 0.804 426 A HN 0.680 nan 8.150 nan 0.000 0.453 427 A N 1.180 123.993 122.820 -0.011 0.000 1.958 427 A HA -0.246 4.073 4.320 -0.001 0.000 0.221 427 A C 1.622 179.219 177.584 0.023 0.000 1.178 427 A CA 1.786 53.823 52.037 0.001 0.000 0.642 427 A CB -0.717 18.277 19.000 -0.010 0.000 0.816 427 A HN 0.575 nan 8.150 nan 0.000 0.453 428 N N 0.156 118.881 118.700 0.042 0.000 2.635 428 N HA -0.080 4.659 4.740 -0.001 0.000 0.191 428 N C 1.350 176.888 175.510 0.046 0.000 1.155 428 N CA 1.403 54.486 53.050 0.055 0.000 0.927 428 N CB -0.115 38.421 38.487 0.082 0.000 0.976 428 N HN 0.647 nan 8.380 nan 0.000 0.448 429 V N -3.474 116.453 119.914 0.022 0.000 3.431 429 V HA 0.191 4.310 4.120 -0.001 0.000 0.253 429 V C 1.043 177.142 176.094 0.008 0.000 1.184 429 V CA -0.082 62.216 62.300 -0.003 0.000 1.104 429 V CB -0.253 31.538 31.823 -0.052 0.000 0.799 429 V HN -0.197 nan 8.190 nan 0.000 0.462 430 V N 2.563 122.488 119.914 0.017 0.000 2.999 430 V HA 0.593 4.713 4.120 -0.001 0.000 0.307 430 V C 1.334 177.450 176.094 0.037 0.000 1.084 430 V CA 1.194 63.509 62.300 0.024 0.000 1.155 430 V CB -0.277 31.560 31.823 0.022 0.000 0.975 430 V HN 1.112 nan 8.190 nan 0.000 0.490 431 G N 2.895 111.720 108.800 0.041 0.000 2.568 431 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.222 431 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.222 431 G C -0.881 174.060 174.900 0.068 0.000 1.321 431 G CA 0.025 45.155 45.100 0.049 0.000 0.893 431 G HN 1.364 nan 8.290 nan 0.000 0.569 432 L N 1.625 122.894 121.223 0.077 0.000 2.276 432 L HA 0.744 5.084 4.340 -0.001 0.000 0.286 432 L C 1.005 177.948 176.870 0.121 0.000 1.024 432 L CA 0.785 55.688 54.840 0.104 0.000 0.826 432 L CB 1.250 43.364 42.059 0.092 0.000 1.211 432 L HN 1.366 nan 8.230 nan 0.000 0.422 433 T N 0.236 114.892 114.554 0.170 0.000 2.844 433 T HA 0.610 4.959 4.350 -0.001 0.000 0.274 433 T C -0.713 174.123 174.700 0.227 0.000 0.991 433 T CA -0.735 61.477 62.100 0.188 0.000 0.983 433 T CB 1.493 70.475 68.868 0.192 0.000 1.310 433 T HN 0.570 nan 8.240 nan 0.000 0.596 434 D N -1.321 119.202 120.400 0.205 0.000 2.457 434 D HA 0.273 4.912 4.640 -0.001 0.000 0.240 434 D C 1.007 177.420 176.300 0.189 0.000 1.041 434 D CA -0.636 53.435 54.000 0.119 0.000 0.861 434 D CB 2.127 42.962 40.800 0.058 0.000 1.394 434 D HN 0.662 nan 8.370 nan 0.000 0.473 435 Q N 0.738 120.519 119.800 -0.031 0.000 2.248 435 Q HA -0.193 4.146 4.340 -0.001 0.000 0.208 435 Q C 1.420 177.590 176.000 0.284 0.000 0.984 435 Q CA 2.130 57.979 55.803 0.078 0.000 0.875 435 Q CB 0.081 28.731 28.738 -0.145 0.000 0.910 435 Q HN 0.727 nan 8.270 nan 0.000 0.433 436 T N -2.699 111.963 114.554 0.180 0.000 2.942 436 T HA -0.085 4.265 4.350 -0.001 0.000 0.265 436 T C 1.335 176.303 174.700 0.447 0.000 1.062 436 T CA 0.973 63.228 62.100 0.259 0.000 1.139 436 T CB -0.186 68.763 68.868 0.134 0.000 0.883 436 T HN 0.206 nan 8.240 nan 0.000 0.468 437 D N 1.277 121.871 120.400 0.323 0.000 2.123 437 D HA -0.084 4.556 4.640 -0.001 0.000 0.196 437 D C 2.035 178.568 176.300 0.388 0.000 0.992 437 D CA 1.020 55.212 54.000 0.321 0.000 0.833 437 D CB -0.246 40.675 40.800 0.202 0.000 0.954 437 D HN 0.265 nan 8.370 nan 0.000 0.455 438 L N 0.597 122.042 121.223 0.370 0.000 2.081 438 L HA -0.207 4.133 4.340 -0.001 0.000 0.212 438 L C 2.130 179.184 176.870 0.306 0.000 1.080 438 L CA 1.457 56.478 54.840 0.300 0.000 0.754 438 L CB -0.784 41.472 42.059 0.328 0.000 0.893 438 L HN -0.008 nan 8.230 nan 0.000 0.433 439 F N -1.072 119.024 119.950 0.243 0.000 2.113 439 F HA -0.256 4.270 4.527 -0.001 0.000 0.297 439 F C 2.012 177.807 175.800 -0.009 0.000 1.103 439 F CA 1.601 59.667 58.000 0.111 0.000 1.248 439 F CB -0.563 38.459 39.000 0.037 0.000 0.999 439 F HN 0.131 nan 8.300 nan 0.000 0.475 440 Y N 0.434 120.861 120.300 0.212 0.000 2.352 440 Y HA -0.131 4.419 4.550 -0.001 0.000 0.292 440 Y C 2.684 178.542 175.900 -0.070 0.000 1.136 440 Y CA 1.605 59.729 58.100 0.040 0.000 1.227 440 Y CB -1.370 37.189 38.460 0.165 0.000 0.991 440 Y HN 0.045 nan 8.280 nan 0.000 0.545 441 T N -0.051 114.572 114.554 0.116 0.000 2.737 441 T HA -0.192 4.157 4.350 -0.001 0.000 0.265 441 T C 1.963 176.614 174.700 -0.081 0.000 1.038 441 T CA 1.554 63.675 62.100 0.035 0.000 1.144 441 T CB -0.329 68.585 68.868 0.076 0.000 0.866 441 T HN 0.278 nan 8.240 nan 0.000 0.434 442 M N 0.615 120.156 119.600 -0.098 0.000 2.202 442 M HA -0.110 4.369 4.480 -0.001 0.000 0.262 442 M C 2.345 178.496 176.300 -0.247 0.000 1.063 442 M CA 1.480 56.698 55.300 -0.137 0.000 1.097 442 M CB -0.266 32.279 32.600 -0.090 0.000 1.382 442 M HN 0.113 nan 8.290 nan 0.000 0.413 443 K N 0.517 120.698 120.400 -0.364 0.000 1.967 443 K HA -0.108 4.212 4.320 -0.001 0.000 0.212 443 K C 2.105 178.561 176.600 -0.240 0.000 1.044 443 K CA 1.501 57.573 56.287 -0.359 0.000 0.942 443 K CB -0.233 32.001 32.500 -0.444 0.000 0.726 443 K HN 0.261 nan 8.250 nan 0.000 0.440 444 A N 1.330 124.028 122.820 -0.205 0.000 1.892 444 A HA -0.228 4.092 4.320 -0.001 0.000 0.218 444 A C 2.335 179.658 177.584 -0.435 0.000 1.188 444 A CA 2.429 54.334 52.037 -0.220 0.000 0.631 444 A CB -1.007 17.907 19.000 -0.144 0.000 0.822 444 A HN 0.528 nan 8.150 nan 0.000 0.447 445 A N -0.546 121.913 122.820 -0.602 0.000 1.903 445 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 445 A C 2.103 179.474 177.584 -0.356 0.000 1.191 445 A CA 1.806 53.337 52.037 -0.843 0.000 0.638 445 A CB -0.648 18.145 19.000 -0.345 0.000 0.823 445 A HN 0.513 nan 8.150 nan 0.000 0.451 446 L N -1.062 120.029 121.223 -0.220 0.000 2.554 446 L HA 0.144 4.483 4.340 -0.001 0.000 0.226 446 L C 1.504 178.308 176.870 -0.110 0.000 1.137 446 L CA 0.384 55.148 54.840 -0.126 0.000 0.863 446 L CB -0.420 41.578 42.059 -0.102 0.000 0.985 446 L HN 0.638 nan 8.230 nan 0.000 0.451 447 G N 1.292 110.010 108.800 -0.138 0.000 2.338 447 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.296 447 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.296 447 G C -0.048 174.806 174.900 -0.076 0.000 1.040 447 G CA 0.181 45.227 45.100 -0.090 0.000 1.004 447 G HN 0.246 nan 8.290 nan 0.000 0.509 448 L N -1.099 120.061 121.223 -0.105 0.000 2.397 448 L HA 0.896 5.235 4.340 -0.001 0.000 0.266 448 L C 0.689 177.510 176.870 -0.082 0.000 1.040 448 L CA -0.666 54.115 54.840 -0.098 0.000 0.800 448 L CB 1.644 43.616 42.059 -0.145 0.000 1.324 448 L HN 0.604 nan 8.230 nan 0.000 0.469 449 K N 0.000 120.361 120.400 -0.065 0.000 2.780 449 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 449 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 449 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543