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 1y6v_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.014 0.000 1.109 1 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 1 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 2 P HA 0.391 nan 4.420 nan 0.000 0.276 2 P C -0.308 176.999 177.300 0.011 0.000 1.253 2 P CA 0.015 63.121 63.100 0.010 0.000 0.766 2 P CB 0.932 32.636 31.700 0.006 0.000 0.845 3 E N 2.066 122.280 120.200 0.024 0.000 3.566 3 E HA 0.174 4.524 4.350 0.000 0.000 0.241 3 E C -0.029 176.586 176.600 0.026 0.000 1.208 3 E CA 0.049 56.454 56.400 0.009 0.000 1.773 3 E CB -0.264 29.428 29.700 -0.013 0.000 1.818 3 E HN 0.193 nan 8.360 nan 0.000 0.865 4 M N 3.532 123.161 119.600 0.048 0.000 2.144 4 M HA 0.398 4.878 4.480 0.000 0.000 0.356 4 M C -2.351 174.100 176.300 0.252 0.000 1.217 4 M CA -2.066 53.282 55.300 0.082 0.000 1.087 4 M CB 1.181 33.734 32.600 -0.079 0.000 1.609 4 M HN -0.002 nan 8.290 nan 0.000 0.467 5 P HA 0.156 nan 4.420 nan 0.000 0.279 5 P C -1.002 176.397 177.300 0.164 0.000 1.239 5 P CA -0.378 62.813 63.100 0.152 0.000 0.789 5 P CB 1.446 33.194 31.700 0.080 0.000 0.933 6 V N 4.960 124.855 119.914 -0.032 0.000 2.472 6 V HA 0.251 4.371 4.120 0.000 0.000 0.290 6 V C 0.090 176.176 176.094 -0.013 0.000 1.037 6 V CA -1.091 61.109 62.300 -0.167 0.000 0.908 6 V CB 0.699 32.314 31.823 -0.347 0.000 0.985 6 V HN 0.335 nan 8.190 nan 0.000 0.454 7 L N 5.984 127.238 121.223 0.051 0.000 2.559 7 L HA 0.160 4.500 4.340 0.000 0.000 0.274 7 L C 1.291 178.240 176.870 0.130 0.000 1.205 7 L CA 0.429 55.324 54.840 0.091 0.000 0.907 7 L CB 0.206 42.359 42.059 0.157 0.000 1.153 7 L HN 0.784 nan 8.230 nan 0.000 0.490 8 E N 1.777 121.995 120.200 0.029 0.000 2.170 8 E HA 0.004 4.354 4.350 0.000 0.000 0.191 8 E C 0.396 176.954 176.600 -0.069 0.000 0.981 8 E CA 0.479 56.897 56.400 0.030 0.000 0.830 8 E CB 0.304 29.997 29.700 -0.012 0.000 0.775 8 E HN 0.527 nan 8.360 nan 0.000 0.470 9 N N -0.291 118.193 118.700 -0.360 0.000 2.600 9 N HA 0.094 4.834 4.740 0.000 0.000 0.272 9 N C -1.166 173.783 175.510 -0.935 0.000 1.095 9 N CA -0.208 52.377 53.050 -0.775 0.000 0.993 9 N CB 1.128 39.406 38.487 -0.348 0.000 1.603 9 N HN -0.135 nan 8.380 nan 0.000 0.526 10 R N 1.279 120.765 120.500 -1.690 0.000 2.690 10 R HA 0.345 4.685 4.340 0.000 0.000 0.419 10 R C -0.136 175.910 176.300 -0.423 0.000 1.090 10 R CA -0.296 55.351 56.100 -0.755 0.000 1.064 10 R CB 0.569 30.663 30.300 -0.345 0.000 1.391 10 R HN 0.557 nan 8.270 nan 0.000 0.586 11 A N 0.702 123.283 122.820 -0.398 0.000 2.287 11 A HA 0.684 5.004 4.320 0.000 0.000 0.273 11 A C 0.261 177.786 177.584 -0.098 0.000 1.091 11 A CA -0.264 51.708 52.037 -0.108 0.000 0.817 11 A CB 0.447 19.421 19.000 -0.045 0.000 1.069 11 A HN 0.332 nan 8.150 nan 0.000 0.492 12 A N 0.370 123.159 122.820 -0.051 0.000 2.540 12 A HA 0.271 4.591 4.320 0.000 0.000 0.239 12 A C 0.978 178.530 177.584 -0.053 0.000 1.061 12 A CA -0.044 51.966 52.037 -0.046 0.000 0.758 12 A CB 0.090 19.071 19.000 -0.031 0.000 0.991 12 A HN 0.801 nan 8.150 nan 0.000 0.502 13 Q N 1.508 121.276 119.800 -0.053 0.000 2.187 13 Q HA 0.055 4.395 4.340 0.000 0.000 0.199 13 Q C 1.192 177.169 176.000 -0.038 0.000 0.957 13 Q CA 1.542 57.314 55.803 -0.052 0.000 0.857 13 Q CB 0.033 28.740 28.738 -0.051 0.000 0.929 13 Q HN 0.937 nan 8.270 nan 0.000 0.453 14 G N -0.276 108.505 108.800 -0.032 0.000 3.265 14 G HA2 0.089 4.049 3.960 0.000 0.000 0.171 14 G HA3 0.089 4.049 3.960 0.000 0.000 0.171 14 G C -1.355 173.531 174.900 -0.023 0.000 1.110 14 G CA -0.333 44.752 45.100 -0.026 0.000 0.855 14 G HN 0.064 nan 8.290 nan 0.000 0.658 15 D N 1.373 121.761 120.400 -0.020 0.000 2.336 15 D HA 0.147 4.787 4.640 0.000 0.000 0.249 15 D C 1.967 178.256 176.300 -0.018 0.000 1.213 15 D CA -0.580 53.409 54.000 -0.018 0.000 0.870 15 D CB 0.583 41.373 40.800 -0.016 0.000 1.076 15 D HN 0.395 nan 8.370 nan 0.000 0.483 16 I N 1.446 122.006 120.570 -0.018 0.000 2.700 16 I HA -0.150 4.020 4.170 0.000 0.000 0.261 16 I C 1.506 177.614 176.117 -0.014 0.000 1.219 16 I CA 1.209 62.499 61.300 -0.017 0.000 1.463 16 I CB -0.645 37.345 38.000 -0.017 0.000 1.092 16 I HN 0.318 nan 8.210 nan 0.000 0.452 17 T N -1.350 113.196 114.554 -0.014 0.000 3.129 17 T HA 0.502 4.852 4.350 0.000 0.000 0.251 17 T C 0.738 175.432 174.700 -0.011 0.000 1.117 17 T CA 0.142 62.235 62.100 -0.012 0.000 1.034 17 T CB -0.203 68.658 68.868 -0.011 0.000 0.968 17 T HN 0.437 nan 8.240 nan 0.000 0.526 18 A N 1.888 124.701 122.820 -0.012 0.000 2.311 18 A HA 0.756 5.076 4.320 0.000 0.000 0.334 18 A C -2.758 174.819 177.584 -0.012 0.000 1.139 18 A CA -2.259 49.772 52.037 -0.011 0.000 0.830 18 A CB 0.506 19.499 19.000 -0.012 0.000 1.234 18 A HN 0.203 nan 8.150 nan 0.000 0.483 19 P HA 0.273 nan 4.420 nan 0.000 0.263 19 P C 1.015 178.308 177.300 -0.013 0.000 1.195 19 P CA 1.929 65.022 63.100 -0.011 0.000 0.762 19 P CB 0.583 32.278 31.700 -0.009 0.000 0.799 20 G N 2.960 111.752 108.800 -0.013 0.000 2.212 20 G HA2 -0.304 3.656 3.960 0.000 0.000 0.266 20 G HA3 -0.304 3.656 3.960 0.000 0.000 0.266 20 G C 1.274 176.162 174.900 -0.019 0.000 0.978 20 G CA 0.381 45.471 45.100 -0.016 0.000 0.632 20 G HN 0.751 nan 8.290 nan 0.000 0.537 21 G N 0.219 109.008 108.800 -0.018 0.000 2.534 21 G HA2 0.333 4.293 3.960 0.000 0.000 0.217 21 G HA3 0.333 4.293 3.960 0.000 0.000 0.217 21 G C 1.561 176.447 174.900 -0.023 0.000 1.128 21 G CA 1.876 46.964 45.100 -0.021 0.000 0.784 21 G HN 1.586 nan 8.290 nan 0.000 0.542 22 A N -0.015 122.793 122.820 -0.020 0.000 2.308 22 A HA 0.396 4.716 4.320 0.000 0.000 0.217 22 A C 1.260 178.830 177.584 -0.024 0.000 1.216 22 A CA -0.474 51.551 52.037 -0.021 0.000 0.864 22 A CB 0.033 19.024 19.000 -0.015 0.000 0.902 22 A HN 0.294 nan 8.150 nan 0.000 0.499 23 R N 0.082 120.566 120.500 -0.026 0.000 2.570 23 R HA 0.173 4.513 4.340 0.000 0.000 0.277 23 R C 0.629 176.902 176.300 -0.045 0.000 1.039 23 R CA 0.134 56.216 56.100 -0.030 0.000 1.065 23 R CB 0.393 30.675 30.300 -0.030 0.000 0.964 23 R HN 0.362 nan 8.270 nan 0.000 0.428 24 R N 1.829 122.300 120.500 -0.048 0.000 2.265 24 R HA 0.183 4.523 4.340 0.000 0.000 0.194 24 R C 0.227 176.472 176.300 -0.091 0.000 0.931 24 R CA 0.275 56.329 56.100 -0.076 0.000 1.032 24 R CB 0.318 30.582 30.300 -0.061 0.000 0.980 24 R HN 0.388 nan 8.270 nan 0.000 0.497 25 L N 0.181 121.367 121.223 -0.061 0.000 2.344 25 L HA 0.289 4.629 4.340 0.000 0.000 0.272 25 L C 1.105 177.944 176.870 -0.052 0.000 1.035 25 L CA -0.293 54.512 54.840 -0.057 0.000 0.807 25 L CB 1.876 43.913 42.059 -0.036 0.000 1.237 25 L HN 0.062 nan 8.230 nan 0.000 0.442 26 T N -2.956 111.568 114.554 -0.050 0.000 3.040 26 T HA 0.480 4.830 4.350 0.000 0.000 0.266 26 T C 0.363 175.045 174.700 -0.031 0.000 1.005 26 T CA 0.134 62.209 62.100 -0.042 0.000 0.906 26 T CB 0.685 69.525 68.868 -0.048 0.000 1.082 26 T HN 0.809 nan 8.240 nan 0.000 0.531 27 G N 0.380 109.163 108.800 -0.028 0.000 2.342 27 G HA2 0.416 4.376 3.960 0.000 0.000 0.297 27 G HA3 0.416 4.376 3.960 0.000 0.000 0.297 27 G C -2.133 172.756 174.900 -0.017 0.000 1.313 27 G CA -0.840 44.248 45.100 -0.021 0.000 0.830 27 G HN 0.172 nan 8.290 nan 0.000 0.506 28 D N -0.580 119.813 120.400 -0.013 0.000 2.443 28 D HA 0.334 4.974 4.640 0.000 0.000 0.239 28 D C 1.052 177.347 176.300 -0.008 0.000 1.136 28 D CA 0.192 54.187 54.000 -0.009 0.000 0.879 28 D CB 0.865 41.661 40.800 -0.007 0.000 1.195 28 D HN 0.189 nan 8.370 nan 0.000 0.443 29 Q N 1.764 121.561 119.800 -0.005 0.000 2.282 29 Q HA 0.040 4.380 4.340 0.000 0.000 0.206 29 Q C 1.442 177.442 176.000 0.001 0.000 0.878 29 Q CA 0.147 55.949 55.803 -0.002 0.000 0.944 29 Q CB 0.525 29.264 28.738 0.001 0.000 1.100 29 Q HN 0.548 nan 8.270 nan 0.000 0.509 30 T N 1.112 115.666 114.554 -0.000 0.000 2.720 30 T HA -0.153 4.197 4.350 0.000 0.000 0.268 30 T C 1.868 176.568 174.700 -0.000 0.000 1.037 30 T CA 1.629 63.729 62.100 0.000 0.000 1.144 30 T CB -0.002 68.865 68.868 -0.001 0.000 0.864 30 T HN 0.405 nan 8.240 nan 0.000 0.444 31 A N 1.303 124.122 122.820 -0.001 0.000 1.929 31 A HA 0.290 4.610 4.320 0.000 0.000 0.216 31 A C 2.650 180.235 177.584 0.001 0.000 1.176 31 A CA 1.594 53.630 52.037 -0.002 0.000 0.628 31 A CB -1.031 17.967 19.000 -0.003 0.000 0.816 31 A HN 0.498 nan 8.150 nan 0.000 0.444 32 A N -0.667 122.155 122.820 0.004 0.000 1.902 32 A HA -0.023 4.297 4.320 0.000 0.000 0.217 32 A C 2.040 179.633 177.584 0.015 0.000 1.181 32 A CA 1.700 53.743 52.037 0.011 0.000 0.623 32 A CB -0.498 18.509 19.000 0.011 0.000 0.818 32 A HN 0.408 nan 8.150 nan 0.000 0.443 33 L N -0.372 120.858 121.223 0.011 0.000 2.056 33 L HA -0.059 4.281 4.340 0.000 0.000 0.207 33 L C 2.547 179.417 176.870 0.001 0.000 1.078 33 L CA 1.673 56.519 54.840 0.011 0.000 0.749 33 L CB -0.756 41.309 42.059 0.010 0.000 0.901 33 L HN 0.343 nan 8.230 nan 0.000 0.433 34 R N -0.445 120.053 120.500 -0.003 0.000 2.091 34 R HA -0.180 4.160 4.340 0.000 0.000 0.238 34 R C 1.676 177.967 176.300 -0.015 0.000 1.136 34 R CA 1.581 57.675 56.100 -0.010 0.000 0.959 34 R CB -0.444 29.850 30.300 -0.009 0.000 0.856 34 R HN 0.366 nan 8.270 nan 0.000 0.437 35 D N -0.231 120.164 120.400 -0.008 0.000 2.309 35 D HA -0.059 4.581 4.640 0.000 0.000 0.212 35 D C 1.200 177.491 176.300 -0.015 0.000 0.968 35 D CA 0.993 54.988 54.000 -0.010 0.000 0.882 35 D CB 0.041 40.843 40.800 0.003 0.000 0.918 35 D HN 0.089 nan 8.370 nan 0.000 0.503 36 S N -0.358 115.336 115.700 -0.011 0.000 2.593 36 S HA 0.139 4.609 4.470 0.000 0.000 0.217 36 S C 0.877 175.435 174.600 -0.069 0.000 0.966 36 S CA -0.116 58.070 58.200 -0.023 0.000 0.914 36 S CB 0.525 63.735 63.200 0.017 0.000 0.776 36 S HN 0.184 nan 8.310 nan 0.000 0.523 37 L N 1.963 123.148 121.223 -0.063 0.000 2.262 37 L HA 0.538 4.878 4.340 0.000 0.000 0.288 37 L C -0.065 176.741 176.870 -0.107 0.000 1.035 37 L CA -0.309 54.483 54.840 -0.080 0.000 0.820 37 L CB 1.423 43.451 42.059 -0.052 0.000 1.204 37 L HN 0.007 nan 8.230 nan 0.000 0.424 38 S N 1.170 116.774 115.700 -0.159 0.000 2.548 38 S HA 0.373 4.843 4.470 0.000 0.000 0.276 38 S C -0.458 173.953 174.600 -0.314 0.000 1.129 38 S CA -0.771 57.315 58.200 -0.191 0.000 0.931 38 S CB 1.477 64.563 63.200 -0.190 0.000 1.068 38 S HN 0.699 nan 8.310 nan 0.000 0.480 39 D N 2.294 122.513 120.400 -0.301 0.000 2.463 39 D HA 0.284 4.924 4.640 0.000 0.000 0.224 39 D C 0.022 176.088 176.300 -0.391 0.000 1.174 39 D CA -0.359 53.346 54.000 -0.491 0.000 0.829 39 D CB 0.049 40.734 40.800 -0.192 0.000 0.993 39 D HN 0.131 nan 8.370 nan 0.000 0.497 40 K N 1.195 121.429 120.400 -0.277 0.000 2.149 40 K HA 0.412 4.732 4.320 0.000 0.000 0.245 40 K C -2.363 174.222 176.600 -0.024 0.000 1.024 40 K CA -1.951 54.271 56.287 -0.109 0.000 0.899 40 K CB -0.265 32.181 32.500 -0.090 0.000 1.038 40 K HN 0.022 nan 8.250 nan 0.000 0.496 41 P HA 0.105 nan 4.420 nan 0.000 0.272 41 P C -1.286 176.054 177.300 0.067 0.000 1.223 41 P CA -0.253 62.916 63.100 0.114 0.000 0.784 41 P CB 0.737 32.468 31.700 0.052 0.000 0.923 42 A N 2.621 125.495 122.820 0.090 0.000 2.276 42 A HA 0.208 4.528 4.320 0.000 0.000 0.300 42 A C 1.315 178.887 177.584 -0.020 0.000 1.235 42 A CA -0.376 51.674 52.037 0.022 0.000 0.867 42 A CB -0.024 18.994 19.000 0.030 0.000 1.137 42 A HN 0.610 nan 8.150 nan 0.000 0.527 43 K N 2.153 122.525 120.400 -0.046 0.000 2.116 43 K HA -0.019 4.301 4.320 0.000 0.000 0.203 43 K C -0.083 176.436 176.600 -0.134 0.000 1.052 43 K CA 1.003 57.257 56.287 -0.056 0.000 0.952 43 K CB 0.007 32.483 32.500 -0.039 0.000 0.729 43 K HN 0.783 nan 8.250 nan 0.000 0.446 44 N N 0.001 118.572 118.700 -0.215 0.000 2.321 44 N HA 0.359 5.099 4.740 0.000 0.000 0.290 44 N C -1.246 174.088 175.510 -0.294 0.000 1.212 44 N CA -0.528 52.233 53.050 -0.482 0.000 0.767 44 N CB 2.047 39.976 38.487 -0.930 0.000 1.494 44 N HN -0.026 nan 8.380 nan 0.000 0.479 45 I N 1.419 121.820 120.570 -0.281 0.000 2.533 45 I HA 0.457 4.627 4.170 0.000 0.000 0.290 45 I C -0.667 175.350 176.117 -0.167 0.000 1.056 45 I CA -0.616 60.617 61.300 -0.113 0.000 1.057 45 I CB 2.147 40.191 38.000 0.073 0.000 1.240 45 I HN 0.276 nan 8.210 nan 0.000 0.423 46 I N 6.816 127.332 120.570 -0.090 0.000 2.411 46 I HA 0.285 4.455 4.170 0.000 0.000 0.284 46 I C -0.972 175.076 176.117 -0.115 0.000 1.012 46 I CA -0.680 60.562 61.300 -0.097 0.000 1.119 46 I CB 1.898 39.909 38.000 0.019 0.000 1.261 46 I HN 0.277 nan 8.210 nan 0.000 0.448 47 L N 8.509 129.616 121.223 -0.193 0.000 2.272 47 L HA 0.569 4.909 4.340 0.000 0.000 0.289 47 L C -1.214 175.560 176.870 -0.161 0.000 1.032 47 L CA -0.141 54.609 54.840 -0.150 0.000 0.810 47 L CB 1.063 43.066 42.059 -0.093 0.000 1.205 47 L HN 0.422 nan 8.230 nan 0.000 0.422 48 L N 6.604 127.729 121.223 -0.163 0.000 2.305 48 L HA 0.536 4.876 4.340 0.000 0.000 0.284 48 L C -0.577 176.172 176.870 -0.202 0.000 1.013 48 L CA -0.183 54.563 54.840 -0.157 0.000 0.819 48 L CB 1.535 43.512 42.059 -0.138 0.000 1.227 48 L HN 0.436 nan 8.230 nan 0.000 0.417 49 I N 2.631 123.091 120.570 -0.184 0.000 2.362 49 I HA 0.391 4.561 4.170 0.000 0.000 0.289 49 I C 0.642 176.674 176.117 -0.142 0.000 0.994 49 I CA -0.304 60.871 61.300 -0.208 0.000 1.158 49 I CB 1.593 39.478 38.000 -0.192 0.000 1.315 49 I HN 0.636 nan 8.210 nan 0.000 0.451 50 G N 4.998 113.701 108.800 -0.161 0.000 2.356 50 G HA2 0.144 4.104 3.960 0.000 0.000 0.312 50 G HA3 0.144 4.104 3.960 0.000 0.000 0.312 50 G C -0.222 174.604 174.900 -0.124 0.000 1.096 50 G CA -0.323 44.694 45.100 -0.138 0.000 0.950 50 G HN 0.599 nan 8.290 nan 0.000 0.428 51 D N 2.012 122.368 120.400 -0.073 0.000 2.417 51 D HA 0.307 4.947 4.640 0.000 0.000 0.250 51 D C 1.467 177.702 176.300 -0.108 0.000 1.166 51 D CA 1.358 55.315 54.000 -0.071 0.000 0.881 51 D CB 0.965 41.799 40.800 0.055 0.000 1.164 51 D HN 0.773 nan 8.370 nan 0.000 0.467 52 G N 4.103 112.715 108.800 -0.313 0.000 2.168 52 G HA2 -0.311 3.649 3.960 0.000 0.000 0.263 52 G HA3 -0.311 3.649 3.960 0.000 0.000 0.263 52 G C 0.722 175.573 174.900 -0.081 0.000 0.977 52 G CA 0.439 45.451 45.100 -0.147 0.000 0.659 52 G HN 0.577 nan 8.290 nan 0.000 0.533 53 M N 2.248 121.768 119.600 -0.133 0.000 3.436 53 M HA 0.441 4.921 4.480 0.000 0.000 0.240 53 M C 1.187 177.449 176.300 -0.064 0.000 1.469 53 M CA 0.461 55.706 55.300 -0.092 0.000 1.622 53 M CB -0.690 31.837 32.600 -0.121 0.000 1.098 53 M HN 0.280 nan 8.290 nan 0.000 0.568 54 G N 1.601 110.391 108.800 -0.017 0.000 2.653 54 G HA2 0.037 3.997 3.960 0.000 0.000 0.265 54 G HA3 0.037 3.997 3.960 0.000 0.000 0.265 54 G C -0.018 174.899 174.900 0.028 0.000 1.237 54 G CA -0.418 44.696 45.100 0.024 0.000 0.946 54 G HN 0.699 nan 8.290 nan 0.000 0.522 55 D N -0.946 119.483 120.400 0.047 0.000 2.182 55 D HA -0.128 4.512 4.640 0.000 0.000 0.201 55 D C 2.538 178.867 176.300 0.049 0.000 0.986 55 D CA 1.612 55.641 54.000 0.047 0.000 0.847 55 D CB 0.152 40.985 40.800 0.054 0.000 0.942 55 D HN 0.282 nan 8.370 nan 0.000 0.467 56 S N -0.105 115.623 115.700 0.047 0.000 2.368 56 S HA -0.202 4.268 4.470 0.000 0.000 0.225 56 S C 1.771 176.391 174.600 0.034 0.000 1.030 56 S CA 1.165 59.387 58.200 0.036 0.000 0.999 56 S CB -0.095 63.121 63.200 0.026 0.000 0.844 56 S HN 0.072 nan 8.310 nan 0.000 0.459 57 E N 1.093 121.311 120.200 0.029 0.000 2.072 57 E HA 0.011 4.361 4.350 0.000 0.000 0.191 57 E C 1.914 178.546 176.600 0.053 0.000 0.985 57 E CA 1.136 57.550 56.400 0.022 0.000 0.801 57 E CB -0.323 29.374 29.700 -0.005 0.000 0.750 57 E HN 0.594 nan 8.360 nan 0.000 0.452 58 I N 0.454 121.059 120.570 0.058 0.000 2.179 58 I HA -0.281 3.889 4.170 0.000 0.000 0.242 58 I C 2.007 178.240 176.117 0.194 0.000 1.088 58 I CA 1.416 62.789 61.300 0.122 0.000 1.357 58 I CB -0.438 37.617 38.000 0.092 0.000 1.051 58 I HN 0.132 nan 8.210 nan 0.000 0.409 59 T N 0.802 115.427 114.554 0.118 0.000 2.708 59 T HA -0.146 4.204 4.350 0.000 0.000 0.266 59 T C 2.084 176.842 174.700 0.098 0.000 1.037 59 T CA 1.406 63.563 62.100 0.095 0.000 1.146 59 T CB -0.395 68.510 68.868 0.062 0.000 0.865 59 T HN 0.465 nan 8.240 nan 0.000 0.435 60 A N 1.535 124.411 122.820 0.094 0.000 1.902 60 A HA 0.128 4.448 4.320 0.000 0.000 0.217 60 A C 2.646 180.334 177.584 0.172 0.000 1.181 60 A CA 1.886 53.987 52.037 0.107 0.000 0.623 60 A CB -1.109 17.935 19.000 0.072 0.000 0.818 60 A HN 0.519 nan 8.150 nan 0.000 0.443 61 A N -0.562 122.383 122.820 0.209 0.000 1.898 61 A HA -0.127 4.193 4.320 0.000 0.000 0.216 61 A C 2.269 180.039 177.584 0.310 0.000 1.181 61 A CA 1.600 53.828 52.037 0.319 0.000 0.620 61 A CB -0.478 18.730 19.000 0.346 0.000 0.819 61 A HN 0.540 nan 8.150 nan 0.000 0.442 62 R N -0.285 120.303 120.500 0.147 0.000 2.066 62 R HA -0.152 4.188 4.340 0.000 0.000 0.232 62 R C 1.785 178.001 176.300 -0.140 0.000 1.131 62 R CA 1.675 57.561 56.100 -0.356 0.000 0.955 62 R CB -0.332 29.774 30.300 -0.323 0.000 0.851 62 R HN 0.503 nan 8.270 nan 0.000 0.432 63 N N 0.041 118.741 118.700 0.000 0.000 2.069 63 N HA -0.227 4.513 4.740 0.000 0.000 0.191 63 N C 1.508 177.044 175.510 0.043 0.000 1.031 63 N CA 1.441 54.501 53.050 0.016 0.000 0.852 63 N CB -0.621 37.901 38.487 0.057 0.000 1.018 63 N HN 0.322 nan 8.380 nan 0.000 0.423 64 Y N 0.926 121.253 120.300 0.044 0.000 2.153 64 Y HA -0.002 4.548 4.550 0.000 0.000 0.289 64 Y C 2.234 178.192 175.900 0.097 0.000 1.127 64 Y CA 1.838 59.989 58.100 0.086 0.000 1.131 64 Y CB -0.353 38.203 38.460 0.159 0.000 0.995 64 Y HN 0.067 nan 8.280 nan 0.000 0.505 65 A N -0.567 122.420 122.820 0.278 0.000 1.975 65 A HA 0.013 4.333 4.320 0.000 0.000 0.215 65 A C 1.781 179.376 177.584 0.017 0.000 1.170 65 A CA 1.454 53.641 52.037 0.249 0.000 0.656 65 A CB -0.148 19.126 19.000 0.455 0.000 0.821 65 A HN 0.482 nan 8.150 nan 0.000 0.449 66 E N -1.232 118.897 120.200 -0.118 0.000 2.539 66 E HA 0.331 4.681 4.350 0.000 0.000 0.215 66 E C 0.654 177.177 176.600 -0.127 0.000 0.965 66 E CA 0.653 56.955 56.400 -0.163 0.000 1.019 66 E CB 0.653 30.143 29.700 -0.350 0.000 1.059 66 E HN 0.693 nan 8.360 nan 0.000 0.496 67 G N 1.057 109.787 108.800 -0.117 0.000 2.692 67 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 67 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 67 G C 0.752 175.607 174.900 -0.074 0.000 1.243 67 G CA -0.202 44.846 45.100 -0.088 0.000 0.782 67 G HN 0.181 nan 8.290 nan 0.000 0.625 68 A N 0.301 123.092 122.820 -0.047 0.000 1.940 68 A HA 0.279 4.599 4.320 0.000 0.000 0.219 68 A C 2.570 180.136 177.584 -0.030 0.000 1.176 68 A CA 2.605 54.624 52.037 -0.031 0.000 0.631 68 A CB -0.506 18.484 19.000 -0.017 0.000 0.814 68 A HN 2.392 nan 8.150 nan 0.000 0.446 69 G N -0.869 107.912 108.800 -0.030 0.000 3.314 69 G HA2 0.428 4.388 3.960 0.000 0.000 0.238 69 G HA3 0.428 4.388 3.960 0.000 0.000 0.238 69 G C 0.673 175.563 174.900 -0.016 0.000 1.184 69 G CA 0.543 45.631 45.100 -0.021 0.000 0.806 69 G HN 0.714 nan 8.290 nan 0.000 0.536 70 G N -0.392 108.386 108.800 -0.036 0.000 2.553 70 G HA2 0.490 4.450 3.960 0.000 0.000 0.278 70 G HA3 0.490 4.450 3.960 0.000 0.000 0.278 70 G C -1.099 173.833 174.900 0.053 0.000 1.349 70 G CA -0.805 44.280 45.100 -0.025 0.000 1.037 70 G HN 0.282 nan 8.290 nan 0.000 0.508 71 F N -1.064 118.782 119.950 -0.172 0.000 2.605 71 F HA 0.524 5.051 4.527 0.000 0.000 0.320 71 F C -1.494 174.249 175.800 -0.093 0.000 1.159 71 F CA -1.277 56.653 58.000 -0.116 0.000 0.999 71 F CB 1.486 40.460 39.000 -0.044 0.000 1.258 71 F HN 0.263 nan 8.300 nan 0.000 0.464 72 F N 6.135 125.792 119.950 -0.488 0.000 2.466 72 F HA 0.300 4.827 4.527 0.000 0.000 0.363 72 F C 1.236 176.426 175.800 -1.016 0.000 1.109 72 F CA -0.298 57.389 58.000 -0.521 0.000 1.161 72 F CB 1.236 40.044 39.000 -0.321 0.000 1.117 72 F HN 0.527 nan 8.300 nan 0.000 0.539 73 K N 1.817 121.922 120.400 -0.491 0.000 2.360 73 K HA -0.069 4.251 4.320 0.000 0.000 0.201 73 K C 1.923 178.348 176.600 -0.291 0.000 1.046 73 K CA 1.046 57.067 56.287 -0.444 0.000 0.945 73 K CB 0.012 32.460 32.500 -0.087 0.000 0.750 73 K HN 0.834 nan 8.250 nan 0.000 0.464 74 G N 0.912 109.572 108.800 -0.233 0.000 2.724 74 G HA2 -0.035 3.925 3.960 0.000 0.000 0.217 74 G HA3 -0.035 3.925 3.960 0.000 0.000 0.217 74 G C 1.383 176.164 174.900 -0.200 0.000 1.251 74 G CA -0.191 44.796 45.100 -0.189 0.000 0.867 74 G HN 0.027 nan 8.290 nan 0.000 0.590 75 I N 1.576 122.007 120.570 -0.232 0.000 2.194 75 I HA -0.172 3.998 4.170 0.000 0.000 0.246 75 I C 1.559 177.619 176.117 -0.095 0.000 1.093 75 I CA 1.394 62.577 61.300 -0.194 0.000 1.355 75 I CB -0.091 37.719 38.000 -0.317 0.000 1.046 75 I HN 0.099 nan 8.210 nan 0.000 0.413 76 D N 0.572 120.911 120.400 -0.102 0.000 2.340 76 D HA 0.097 4.737 4.640 0.000 0.000 0.220 76 D C 1.700 178.067 176.300 0.111 0.000 1.039 76 D CA 0.547 54.549 54.000 0.003 0.000 0.866 76 D CB 0.342 41.166 40.800 0.040 0.000 0.913 76 D HN 0.319 nan 8.370 nan 0.000 0.523 77 A N 0.049 122.861 122.820 -0.013 0.000 2.275 77 A HA 0.158 4.478 4.320 0.000 0.000 0.212 77 A C 0.816 178.455 177.584 0.091 0.000 1.201 77 A CA -0.144 51.983 52.037 0.151 0.000 0.843 77 A CB -0.050 18.985 19.000 0.059 0.000 0.873 77 A HN 0.083 nan 8.150 nan 0.000 0.492 78 L N 1.030 122.288 121.223 0.057 0.000 2.367 78 L HA 0.231 4.571 4.340 0.000 0.000 0.275 78 L C -0.994 175.938 176.870 0.102 0.000 1.129 78 L CA -1.120 53.767 54.840 0.079 0.000 0.839 78 L CB 0.841 42.933 42.059 0.054 0.000 1.133 78 L HN 0.118 nan 8.230 nan 0.000 0.453 79 P HA -0.026 nan 4.420 nan 0.000 0.227 79 P C 0.061 177.404 177.300 0.072 0.000 1.161 79 P CA 0.777 63.938 63.100 0.102 0.000 0.788 79 P CB 0.569 32.339 31.700 0.118 0.000 0.822 80 L N 0.881 122.143 121.223 0.066 0.000 2.287 80 L HA 0.413 4.753 4.340 0.000 0.000 0.287 80 L C 0.345 177.230 176.870 0.025 0.000 1.022 80 L CA -0.336 54.526 54.840 0.038 0.000 0.814 80 L CB 1.764 43.839 42.059 0.026 0.000 1.217 80 L HN -0.070 nan 8.230 nan 0.000 0.420 81 T N -0.353 114.212 114.554 0.020 0.000 2.906 81 T HA 0.924 5.274 4.350 0.000 0.000 0.295 81 T C -0.207 174.498 174.700 0.008 0.000 1.075 81 T CA -0.598 61.506 62.100 0.006 0.000 1.005 81 T CB 2.481 71.359 68.868 0.017 0.000 1.136 81 T HN 0.695 nan 8.240 nan 0.000 0.498 82 G N 0.165 108.962 108.800 -0.004 0.000 2.706 82 G HA2 0.605 4.565 3.960 0.000 0.000 0.307 82 G HA3 0.605 4.565 3.960 0.000 0.000 0.307 82 G C -2.154 172.756 174.900 0.017 0.000 1.307 82 G CA -0.910 44.200 45.100 0.018 0.000 0.790 82 G HN 0.747 nan 8.290 nan 0.000 0.503 83 Q N -0.365 119.472 119.800 0.061 0.000 2.323 83 Q HA 0.577 4.917 4.340 0.000 0.000 0.271 83 Q C -1.362 174.765 176.000 0.211 0.000 1.048 83 Q CA -0.799 55.068 55.803 0.107 0.000 0.792 83 Q CB 2.502 31.303 28.738 0.105 0.000 1.280 83 Q HN 0.710 nan 8.270 nan 0.000 0.441 84 Y N -1.064 119.287 120.300 0.086 0.000 2.598 84 Y HA 0.880 5.430 4.550 0.000 0.000 0.340 84 Y C -0.571 175.385 175.900 0.094 0.000 1.038 84 Y CA -1.856 56.300 58.100 0.093 0.000 1.100 84 Y CB 0.567 39.085 38.460 0.097 0.000 1.281 84 Y HN 0.548 nan 8.280 nan 0.000 0.488 85 T N -0.310 114.272 114.554 0.045 0.000 2.895 85 T HA 0.513 4.863 4.350 0.000 0.000 0.283 85 T C -0.720 173.772 174.700 -0.347 0.000 1.014 85 T CA -0.357 61.664 62.100 -0.131 0.000 1.037 85 T CB 0.972 69.897 68.868 0.094 0.000 1.006 85 T HN 0.974 nan 8.240 nan 0.000 0.468 86 H N -0.782 118.231 119.070 -0.096 0.000 2.777 86 H HA 0.294 4.850 4.556 0.000 0.000 0.244 86 H C -0.315 174.953 175.328 -0.100 0.000 1.185 86 H CA -1.209 54.714 56.048 -0.208 0.000 0.945 86 H CB -1.413 28.279 29.762 -0.117 0.000 1.994 86 H HN 0.724 nan 8.280 nan 0.000 0.638 87 Y N 0.592 120.839 120.300 -0.088 0.000 2.683 87 Y HA 0.510 5.060 4.550 0.000 0.000 0.340 87 Y C 0.463 176.347 175.900 -0.026 0.000 1.245 87 Y CA -0.663 57.421 58.100 -0.027 0.000 1.485 87 Y CB 0.396 38.813 38.460 -0.072 0.000 1.328 87 Y HN 0.325 nan 8.280 nan 0.000 0.603 88 A N 4.004 126.880 122.820 0.092 0.000 2.806 88 A HA 0.838 5.158 4.320 0.000 0.000 0.254 88 A C -0.867 176.756 177.584 0.064 0.000 1.437 88 A CA -1.107 50.937 52.037 0.012 0.000 0.903 88 A CB 0.543 19.555 19.000 0.019 0.000 1.609 88 A HN 0.817 nan 8.150 nan 0.000 0.505 89 L N 0.371 121.613 121.223 0.033 0.000 2.370 89 L HA 0.371 4.711 4.340 0.000 0.000 0.266 89 L C -0.048 176.838 176.870 0.025 0.000 1.002 89 L CA -0.851 54.004 54.840 0.026 0.000 0.818 89 L CB 1.704 43.778 42.059 0.025 0.000 1.325 89 L HN 0.794 nan 8.230 nan 0.000 0.418 90 N N 2.037 120.728 118.700 -0.015 0.000 2.475 90 N HA -0.003 4.737 4.740 0.000 0.000 0.267 90 N C 0.556 176.049 175.510 -0.029 0.000 1.169 90 N CA 0.125 53.165 53.050 -0.017 0.000 0.947 90 N CB 1.381 39.847 38.487 -0.036 0.000 1.061 90 N HN 0.660 nan 8.380 nan 0.000 0.466 91 K N 3.586 123.951 120.400 -0.057 0.000 2.097 91 K HA -0.146 4.174 4.320 0.000 0.000 0.206 91 K C 1.203 177.712 176.600 -0.151 0.000 1.049 91 K CA 1.447 57.631 56.287 -0.172 0.000 0.933 91 K CB 0.247 32.473 32.500 -0.456 0.000 0.717 91 K HN 0.511 nan 8.250 nan 0.000 0.442 92 K N -0.699 119.636 120.400 -0.108 0.000 2.076 92 K HA -0.051 4.269 4.320 0.000 0.000 0.204 92 K C 2.079 178.652 176.600 -0.046 0.000 1.051 92 K CA 1.702 57.943 56.287 -0.076 0.000 0.949 92 K CB 0.037 32.501 32.500 -0.060 0.000 0.726 92 K HN 0.297 nan 8.250 nan 0.000 0.443 93 T N -3.361 111.170 114.554 -0.039 0.000 3.037 93 T HA 0.182 4.532 4.350 0.000 0.000 0.252 93 T C 1.623 176.311 174.700 -0.020 0.000 1.073 93 T CA 0.526 62.613 62.100 -0.022 0.000 1.091 93 T CB 0.378 69.235 68.868 -0.018 0.000 0.935 93 T HN 0.315 nan 8.240 nan 0.000 0.488 94 G N 1.613 110.393 108.800 -0.033 0.000 2.184 94 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 94 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 94 G C 0.095 174.984 174.900 -0.019 0.000 0.975 94 G CA 0.472 45.556 45.100 -0.027 0.000 0.642 94 G HN 0.695 nan 8.290 nan 0.000 0.536 95 K N 0.916 121.296 120.400 -0.032 0.000 2.138 95 K HA 0.444 4.764 4.320 0.000 0.000 0.251 95 K C -2.295 174.239 176.600 -0.109 0.000 1.015 95 K CA -1.793 54.461 56.287 -0.055 0.000 0.917 95 K CB 0.457 32.927 32.500 -0.050 0.000 1.021 95 K HN 0.008 nan 8.250 nan 0.000 0.485 96 P HA -0.086 nan 4.420 nan 0.000 0.266 96 P C -1.083 175.907 177.300 -0.516 0.000 1.195 96 P CA 0.295 63.184 63.100 -0.352 0.000 0.768 96 P CB 0.416 31.677 31.700 -0.731 0.000 0.838 97 D N 1.838 122.044 120.400 -0.323 0.000 2.414 97 D HA 0.127 4.767 4.640 0.000 0.000 0.232 97 D C 0.145 176.327 176.300 -0.196 0.000 1.070 97 D CA -0.513 53.345 54.000 -0.238 0.000 0.839 97 D CB 0.386 41.156 40.800 -0.049 0.000 1.079 97 D HN 0.255 nan 8.370 nan 0.000 0.521 98 Y N 1.731 122.082 120.300 0.084 0.000 2.497 98 Y HA 0.034 4.584 4.550 0.000 0.000 0.292 98 Y C 0.885 176.867 175.900 0.136 0.000 1.137 98 Y CA 0.324 58.480 58.100 0.093 0.000 1.285 98 Y CB 0.262 38.744 38.460 0.036 0.000 0.991 98 Y HN 0.145 nan 8.280 nan 0.000 0.556 99 V N 0.205 120.252 119.914 0.222 0.000 2.380 99 V HA 0.198 4.318 4.120 0.000 0.000 0.286 99 V C 0.162 176.351 176.094 0.159 0.000 1.015 99 V CA -0.993 61.433 62.300 0.210 0.000 0.834 99 V CB 1.366 33.291 31.823 0.170 0.000 1.009 99 V HN 0.035 nan 8.190 nan 0.000 0.428 100 T N 3.257 117.928 114.554 0.195 0.000 2.849 100 T HA 0.333 4.683 4.350 0.000 0.000 0.284 100 T C -0.164 174.597 174.700 0.101 0.000 1.004 100 T CA -0.386 61.795 62.100 0.135 0.000 1.021 100 T CB 0.966 69.937 68.868 0.172 0.000 1.013 100 T HN 0.924 nan 8.240 nan 0.000 0.527 101 D N 0.794 121.241 120.400 0.079 0.000 2.549 101 D HA 0.328 4.968 4.640 0.000 0.000 0.270 101 D C 0.995 177.382 176.300 0.145 0.000 1.181 101 D CA -0.608 53.460 54.000 0.114 0.000 1.070 101 D CB 0.501 41.336 40.800 0.058 0.000 1.154 101 D HN 0.392 nan 8.370 nan 0.000 0.602 102 S N -0.909 114.920 115.700 0.216 0.000 2.423 102 S HA 0.011 4.481 4.470 0.000 0.000 0.231 102 S C 1.766 176.387 174.600 0.036 0.000 1.014 102 S CA 0.907 59.236 58.200 0.215 0.000 0.965 102 S CB -0.342 63.014 63.200 0.260 0.000 0.785 102 S HN 0.624 nan 8.310 nan 0.000 0.495 103 A N 1.577 124.389 122.820 -0.013 0.000 1.874 103 A HA 0.290 4.610 4.320 0.000 0.000 0.214 103 A C 2.336 179.801 177.584 -0.199 0.000 1.189 103 A CA 1.358 53.325 52.037 -0.117 0.000 0.615 103 A CB -1.060 17.877 19.000 -0.106 0.000 0.830 103 A HN 0.484 nan 8.150 nan 0.000 0.443 104 A N 0.372 123.095 122.820 -0.161 0.000 1.930 104 A HA -0.056 4.264 4.320 0.000 0.000 0.217 104 A C 2.479 179.945 177.584 -0.197 0.000 1.175 104 A CA 2.237 54.156 52.037 -0.197 0.000 0.627 104 A CB -0.852 18.067 19.000 -0.136 0.000 0.815 104 A HN 0.858 nan 8.150 nan 0.000 0.443 105 S N 0.202 115.827 115.700 -0.124 0.000 2.371 105 S HA 0.093 4.563 4.470 0.000 0.000 0.224 105 S C 2.120 176.439 174.600 -0.467 0.000 1.029 105 S CA 1.107 59.245 58.200 -0.103 0.000 0.978 105 S CB -0.695 62.587 63.200 0.137 0.000 0.833 105 S HN 0.833 nan 8.310 nan 0.000 0.466 106 A N 1.696 124.035 122.820 -0.803 0.000 1.969 106 A HA 0.001 4.321 4.320 0.000 0.000 0.218 106 A C 2.355 179.250 177.584 -1.147 0.000 1.169 106 A CA 1.901 52.897 52.037 -1.734 0.000 0.635 106 A CB -1.530 16.910 19.000 -0.933 0.000 0.810 106 A HN 0.540 nan 8.150 nan 0.000 0.445 107 T N 0.183 114.362 114.554 -0.625 0.000 2.746 107 T HA -0.002 4.348 4.350 0.000 0.000 0.267 107 T C 2.233 176.689 174.700 -0.406 0.000 1.039 107 T CA 1.448 63.282 62.100 -0.443 0.000 1.142 107 T CB -0.386 68.286 68.868 -0.327 0.000 0.866 107 T HN 0.593 nan 8.240 nan 0.000 0.444 108 A N 1.466 124.074 122.820 -0.353 0.000 1.877 108 A HA -0.110 4.210 4.320 0.000 0.000 0.216 108 A C 2.151 179.690 177.584 -0.075 0.000 1.186 108 A CA 1.882 53.789 52.037 -0.216 0.000 0.620 108 A CB -1.095 17.811 19.000 -0.157 0.000 0.822 108 A HN 0.863 nan 8.150 nan 0.000 0.443 109 W N 0.923 122.223 121.300 0.000 0.000 2.584 109 W HA 0.052 4.712 4.660 0.000 0.000 0.264 109 W C 1.779 178.390 176.519 0.154 0.000 1.264 109 W CA 1.200 58.609 57.345 0.106 0.000 1.306 109 W CB -0.912 28.640 29.460 0.154 0.000 1.110 109 W HN 0.327 nan 8.180 nan 0.000 0.606 110 S N -0.377 115.244 115.700 -0.132 0.000 2.501 110 S HA 0.005 4.475 4.470 0.000 0.000 0.220 110 S C 1.498 176.084 174.600 -0.023 0.000 0.997 110 S CA 0.971 59.192 58.200 0.035 0.000 0.919 110 S CB -0.827 62.273 63.200 -0.167 0.000 0.778 110 S HN 0.401 nan 8.310 nan 0.000 0.523 111 T N -4.110 110.198 114.554 -0.410 0.000 2.969 111 T HA 0.529 4.879 4.350 0.000 0.000 0.258 111 T C 1.543 175.215 174.700 -1.713 0.000 0.962 111 T CA 0.727 62.283 62.100 -0.907 0.000 0.903 111 T CB 0.104 68.708 68.868 -0.440 0.000 1.177 111 T HN 1.151 nan 8.240 nan 0.000 0.511 112 G N 1.040 109.177 108.800 -1.105 0.000 2.157 112 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 112 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 112 G C -0.064 174.662 174.900 -0.290 0.000 0.979 112 G CA 0.025 44.729 45.100 -0.660 0.000 0.650 112 G HN 1.008 nan 8.290 nan 0.000 0.529 113 V N 0.801 120.479 119.914 -0.393 0.000 2.540 113 V HA 0.579 4.699 4.120 0.000 0.000 0.302 113 V C 0.386 176.335 176.094 -0.242 0.000 1.035 113 V CA -1.752 60.358 62.300 -0.315 0.000 0.873 113 V CB 1.886 33.387 31.823 -0.536 0.000 0.992 113 V HN 0.176 nan 8.190 nan 0.000 0.428 114 K N 1.733 122.025 120.400 -0.179 0.000 2.276 114 K HA 0.556 4.876 4.320 0.000 0.000 0.259 114 K C 0.095 176.611 176.600 -0.141 0.000 1.001 114 K CA 0.174 56.359 56.287 -0.170 0.000 0.927 114 K CB 1.376 33.793 32.500 -0.138 0.000 0.969 114 K HN 0.908 nan 8.250 nan 0.000 0.490 115 T N -0.001 114.474 114.554 -0.132 0.000 2.648 115 T HA 0.432 4.782 4.350 0.000 0.000 0.304 115 T C -1.540 173.127 174.700 -0.055 0.000 1.312 115 T CA -0.737 61.298 62.100 -0.107 0.000 1.023 115 T CB 0.306 69.041 68.868 -0.222 0.000 1.612 115 T HN 0.418 nan 8.240 nan 0.000 0.487 116 Y N 0.842 121.099 120.300 -0.073 0.000 2.335 116 Y HA 0.697 5.247 4.550 0.000 0.000 0.323 116 Y C 0.415 176.288 175.900 -0.044 0.000 1.224 116 Y CA -1.351 56.715 58.100 -0.056 0.000 1.241 116 Y CB 0.086 38.512 38.460 -0.056 0.000 1.235 116 Y HN 0.351 nan 8.280 nan 0.000 0.492 117 N N 1.371 120.130 118.700 0.098 0.000 2.411 117 N HA 0.241 4.981 4.740 0.000 0.000 0.261 117 N C 1.072 176.596 175.510 0.024 0.000 1.248 117 N CA 1.487 54.552 53.050 0.025 0.000 0.885 117 N CB 0.781 39.299 38.487 0.052 0.000 1.062 117 N HN 1.118 nan 8.380 nan 0.000 0.471 118 G N 0.003 108.759 108.800 -0.073 0.000 2.217 118 G HA2 -0.219 3.741 3.960 0.000 0.000 0.246 118 G HA3 -0.219 3.741 3.960 0.000 0.000 0.246 118 G C 0.236 175.022 174.900 -0.190 0.000 0.990 118 G CA 0.192 45.256 45.100 -0.060 0.000 0.627 118 G HN 0.908 nan 8.290 nan 0.000 0.522 119 A N 0.228 122.738 122.820 -0.518 0.000 2.388 119 A HA 0.750 5.070 4.320 0.000 0.000 0.257 119 A C 0.108 177.484 177.584 -0.348 0.000 1.095 119 A CA 0.164 51.817 52.037 -0.640 0.000 0.791 119 A CB 0.472 18.694 19.000 -1.297 0.000 1.029 119 A HN 0.902 nan 8.150 nan 0.000 0.489 120 L N 2.015 123.100 121.223 -0.230 0.000 2.372 120 L HA 0.548 4.888 4.340 0.000 0.000 0.274 120 L C 1.107 177.876 176.870 -0.168 0.000 0.988 120 L CA 0.164 54.883 54.840 -0.201 0.000 0.833 120 L CB 1.681 43.642 42.059 -0.164 0.000 1.236 120 L HN 1.212 nan 8.230 nan 0.000 0.410 121 G N 2.745 111.440 108.800 -0.175 0.000 2.155 121 G HA2 -0.217 3.743 3.960 0.000 0.000 0.257 121 G HA3 -0.217 3.743 3.960 0.000 0.000 0.257 121 G C -0.085 174.915 174.900 0.167 0.000 0.983 121 G CA 0.418 45.491 45.100 -0.045 0.000 0.676 121 G HN 0.698 nan 8.290 nan 0.000 0.528 122 V N -2.800 117.137 119.914 0.039 0.000 3.078 122 V HA 0.899 5.019 4.120 0.000 0.000 0.311 122 V C 0.023 176.160 176.094 0.072 0.000 1.138 122 V CA -0.440 61.922 62.300 0.103 0.000 1.007 122 V CB 2.140 34.015 31.823 0.087 0.000 1.045 122 V HN 0.393 nan 8.190 nan 0.000 0.432 123 D N 1.634 122.142 120.400 0.179 0.000 2.539 123 D HA 0.309 4.949 4.640 0.000 0.000 0.280 123 D C 1.319 177.707 176.300 0.146 0.000 1.208 123 D CA -0.206 53.860 54.000 0.109 0.000 1.088 123 D CB 0.599 41.493 40.800 0.157 0.000 1.149 123 D HN 0.822 nan 8.370 nan 0.000 0.596 124 I N -2.996 117.595 120.570 0.035 0.000 2.756 124 I HA -0.089 4.081 4.170 0.000 0.000 0.262 124 I C 0.752 176.764 176.117 -0.174 0.000 1.225 124 I CA 0.894 62.197 61.300 0.005 0.000 1.472 124 I CB -0.496 37.400 38.000 -0.173 0.000 1.094 124 I HN 0.212 nan 8.210 nan 0.000 0.454 125 H N 1.988 121.127 119.070 0.116 0.000 2.517 125 H HA 0.237 4.793 4.556 0.000 0.000 0.282 125 H C 0.158 175.532 175.328 0.077 0.000 1.023 125 H CA 0.180 56.267 56.048 0.065 0.000 1.169 125 H CB -0.105 29.687 29.762 0.050 0.000 1.454 125 H HN 0.541 nan 8.280 nan 0.000 0.556 126 E N 0.359 120.677 120.200 0.198 0.000 2.971 126 E HA -0.218 4.132 4.350 0.000 0.000 0.278 126 E C 0.370 177.036 176.600 0.109 0.000 1.009 126 E CA 0.471 56.977 56.400 0.177 0.000 0.862 126 E CB -0.934 28.848 29.700 0.137 0.000 1.436 126 E HN 0.427 nan 8.360 nan 0.000 0.434 127 K N 1.850 122.315 120.400 0.108 0.000 2.276 127 K HA 0.115 4.435 4.320 0.000 0.000 0.283 127 K C -0.311 176.223 176.600 -0.111 0.000 1.044 127 K CA -0.525 55.754 56.287 -0.014 0.000 0.944 127 K CB 0.718 33.198 32.500 -0.034 0.000 1.012 127 K HN -0.164 nan 8.250 nan 0.000 0.472 128 D N 3.021 123.309 120.400 -0.188 0.000 2.414 128 D HA 0.081 4.721 4.640 0.000 0.000 0.242 128 D C -0.289 175.730 176.300 -0.468 0.000 1.129 128 D CA 0.503 54.356 54.000 -0.243 0.000 0.885 128 D CB 0.456 41.016 40.800 -0.401 0.000 1.198 128 D HN 0.438 nan 8.370 nan 0.000 0.437 129 H N 0.790 119.812 119.070 -0.080 0.000 2.600 129 H HA 0.321 4.877 4.556 0.000 0.000 0.357 129 H C -2.232 173.077 175.328 -0.031 0.000 1.106 129 H CA -1.682 54.314 56.048 -0.085 0.000 1.193 129 H CB 1.823 31.517 29.762 -0.114 0.000 1.594 129 H HN 0.061 nan 8.280 nan 0.000 0.526 130 P HA -0.030 nan 4.420 nan 0.000 0.269 130 P C 0.158 177.531 177.300 0.122 0.000 1.209 130 P CA 0.091 63.245 63.100 0.089 0.000 0.776 130 P CB 0.611 32.348 31.700 0.062 0.000 0.876 131 T N -0.356 114.281 114.554 0.138 0.000 2.944 131 T HA 0.267 4.617 4.350 0.000 0.000 0.284 131 T C 1.087 175.836 174.700 0.081 0.000 1.010 131 T CA -0.604 61.547 62.100 0.084 0.000 1.025 131 T CB 0.496 69.369 68.868 0.008 0.000 1.079 131 T HN 0.163 nan 8.240 nan 0.000 0.516 132 I N 1.227 121.841 120.570 0.073 0.000 2.335 132 I HA -0.037 4.133 4.170 0.000 0.000 0.251 132 I C 1.999 177.871 176.117 -0.408 0.000 1.129 132 I CA 1.231 62.417 61.300 -0.190 0.000 1.402 132 I CB -0.483 37.314 38.000 -0.339 0.000 1.069 132 I HN 0.786 nan 8.210 nan 0.000 0.424 133 L N -0.118 120.896 121.223 -0.348 0.000 2.072 133 L HA -0.165 4.175 4.340 0.000 0.000 0.205 133 L C 2.343 179.188 176.870 -0.042 0.000 1.079 133 L CA 1.459 56.179 54.840 -0.200 0.000 0.752 133 L CB -0.455 41.618 42.059 0.023 0.000 0.906 133 L HN 0.216 nan 8.230 nan 0.000 0.436 134 E N -0.367 119.831 120.200 -0.003 0.000 2.153 134 E HA -0.260 4.090 4.350 0.000 0.000 0.194 134 E C 2.147 178.758 176.600 0.019 0.000 0.988 134 E CA 1.705 58.126 56.400 0.036 0.000 0.811 134 E CB -0.149 29.596 29.700 0.074 0.000 0.746 134 E HN 0.557 nan 8.360 nan 0.000 0.466 135 M N 0.221 119.819 119.600 -0.004 0.000 2.156 135 M HA -0.098 4.382 4.480 0.000 0.000 0.264 135 M C 2.467 178.753 176.300 -0.023 0.000 1.067 135 M CA 1.342 56.636 55.300 -0.010 0.000 1.131 135 M CB -0.124 32.462 32.600 -0.023 0.000 1.368 135 M HN 0.128 nan 8.290 nan 0.000 0.416 136 A N 0.600 123.390 122.820 -0.049 0.000 1.883 136 A HA -0.233 4.087 4.320 0.000 0.000 0.217 136 A C 2.129 179.739 177.584 0.042 0.000 1.186 136 A CA 2.153 54.191 52.037 0.001 0.000 0.624 136 A CB -0.720 18.305 19.000 0.041 0.000 0.822 136 A HN 0.462 nan 8.150 nan 0.000 0.444 137 K N -0.305 120.124 120.400 0.049 0.000 2.032 137 K HA -0.107 4.213 4.320 0.000 0.000 0.209 137 K C 2.098 178.721 176.600 0.039 0.000 1.048 137 K CA 1.380 57.700 56.287 0.055 0.000 0.927 137 K CB -0.382 32.151 32.500 0.056 0.000 0.712 137 K HN 0.348 nan 8.250 nan 0.000 0.441 138 A N 0.697 123.535 122.820 0.030 0.000 2.024 138 A HA -0.080 4.240 4.320 0.000 0.000 0.220 138 A C 2.105 179.701 177.584 0.021 0.000 1.164 138 A CA 1.798 53.849 52.037 0.024 0.000 0.643 138 A CB -0.598 18.414 19.000 0.021 0.000 0.806 138 A HN 0.486 nan 8.150 nan 0.000 0.451 139 A N -2.002 120.831 122.820 0.021 0.000 2.251 139 A HA 0.432 4.752 4.320 0.000 0.000 0.209 139 A C 1.692 179.292 177.584 0.028 0.000 1.187 139 A CA 1.095 53.143 52.037 0.019 0.000 0.823 139 A CB -0.851 18.155 19.000 0.010 0.000 0.846 139 A HN 1.854 nan 8.150 nan 0.000 0.486 140 G N -1.166 107.655 108.800 0.035 0.000 2.157 140 G HA2 -0.196 3.764 3.960 0.000 0.000 0.248 140 G HA3 -0.196 3.764 3.960 0.000 0.000 0.248 140 G C 0.083 175.018 174.900 0.058 0.000 0.979 140 G CA 0.231 45.356 45.100 0.041 0.000 0.650 140 G HN 0.424 nan 8.290 nan 0.000 0.529 141 L N 0.557 121.823 121.223 0.072 0.000 2.418 141 L HA 0.686 5.026 4.340 0.000 0.000 0.265 141 L C 1.205 178.155 176.870 0.133 0.000 1.143 141 L CA -0.327 54.579 54.840 0.110 0.000 0.809 141 L CB 1.051 43.184 42.059 0.123 0.000 1.124 141 L HN 0.300 nan 8.230 nan 0.000 0.456 142 A N 1.351 124.275 122.820 0.173 0.000 2.332 142 A HA 0.620 4.940 4.320 0.000 0.000 0.258 142 A C 0.063 177.772 177.584 0.209 0.000 1.087 142 A CA -0.170 51.956 52.037 0.149 0.000 0.802 142 A CB 0.466 19.538 19.000 0.120 0.000 1.042 142 A HN 0.768 nan 8.150 nan 0.000 0.489 143 T N -1.330 113.316 114.554 0.153 0.000 2.916 143 T HA 0.710 5.060 4.350 0.000 0.000 0.298 143 T C -0.306 174.467 174.700 0.122 0.000 1.031 143 T CA 0.004 62.232 62.100 0.214 0.000 0.993 143 T CB 1.669 70.670 68.868 0.223 0.000 1.045 143 T HN 1.503 nan 8.240 nan 0.000 0.454 144 G N 0.997 109.866 108.800 0.114 0.000 2.571 144 G HA2 0.600 4.560 3.960 0.000 0.000 0.304 144 G HA3 0.600 4.560 3.960 0.000 0.000 0.304 144 G C -1.574 173.364 174.900 0.064 0.000 1.314 144 G CA -0.826 44.291 45.100 0.029 0.000 0.975 144 G HN 0.765 nan 8.290 nan 0.000 0.485 145 N N 0.738 119.475 118.700 0.062 0.000 2.549 145 N HA 0.488 5.228 4.740 0.000 0.000 0.281 145 N C -1.383 174.158 175.510 0.051 0.000 1.084 145 N CA -0.276 52.825 53.050 0.084 0.000 0.862 145 N CB 1.993 40.546 38.487 0.110 0.000 1.333 145 N HN 0.261 nan 8.380 nan 0.000 0.523 146 V N 1.506 121.440 119.914 0.033 0.000 2.540 146 V HA 0.777 4.897 4.120 0.000 0.000 0.302 146 V C -0.357 175.755 176.094 0.031 0.000 1.035 146 V CA -0.594 61.722 62.300 0.026 0.000 0.873 146 V CB 1.609 33.424 31.823 -0.013 0.000 0.992 146 V HN 0.681 nan 8.190 nan 0.000 0.428 147 S N 1.806 117.533 115.700 0.045 0.000 2.537 147 S HA 0.408 4.878 4.470 0.000 0.000 0.271 147 S C 0.587 175.214 174.600 0.046 0.000 1.148 147 S CA 0.211 58.435 58.200 0.040 0.000 0.868 147 S CB 2.158 65.390 63.200 0.053 0.000 1.115 147 S HN 0.996 nan 8.310 nan 0.000 0.461 148 T N 0.873 115.443 114.554 0.027 0.000 3.129 148 T HA 0.508 4.858 4.350 0.000 0.000 0.251 148 T C 0.817 175.546 174.700 0.049 0.000 1.117 148 T CA 0.416 62.534 62.100 0.029 0.000 1.034 148 T CB -0.134 68.731 68.868 -0.004 0.000 0.968 148 T HN 0.833 nan 8.240 nan 0.000 0.526 149 A N 1.355 124.209 122.820 0.056 0.000 2.240 149 A HA 0.538 4.858 4.320 0.000 0.000 0.292 149 A C 0.073 177.696 177.584 0.063 0.000 1.121 149 A CA -0.879 51.197 52.037 0.066 0.000 0.851 149 A CB 0.344 19.387 19.000 0.073 0.000 1.167 149 A HN 0.537 nan 8.150 nan 0.000 0.503 150 E N -0.337 119.904 120.200 0.068 0.000 2.442 150 E HA 0.077 4.427 4.350 0.000 0.000 0.262 150 E C 0.339 176.929 176.600 -0.016 0.000 1.004 150 E CA -0.058 56.371 56.400 0.048 0.000 0.928 150 E CB 0.356 30.105 29.700 0.082 0.000 0.937 150 E HN 0.513 nan 8.360 nan 0.000 0.446 151 L N 2.380 123.594 121.223 -0.015 0.000 2.362 151 L HA -0.205 4.135 4.340 0.000 0.000 0.219 151 L C 1.770 178.550 176.870 -0.150 0.000 1.134 151 L CA 0.935 55.755 54.840 -0.034 0.000 0.807 151 L CB -0.174 41.902 42.059 0.028 0.000 0.927 151 L HN 0.504 nan 8.230 nan 0.000 0.447 152 Q N -0.790 118.813 119.800 -0.327 0.000 2.435 152 Q HA -0.020 4.320 4.340 0.000 0.000 0.207 152 Q C 0.486 176.102 176.000 -0.640 0.000 0.956 152 Q CA 0.255 55.672 55.803 -0.644 0.000 0.917 152 Q CB -0.248 27.695 28.738 -1.324 0.000 0.997 152 Q HN 0.290 nan 8.270 nan 0.000 0.497 153 D N -0.633 119.566 120.400 -0.335 0.000 2.362 153 D HA 0.125 4.765 4.640 0.000 0.000 0.238 153 D C 0.970 177.242 176.300 -0.047 0.000 1.212 153 D CA 0.607 54.560 54.000 -0.078 0.000 0.902 153 D CB 0.764 41.596 40.800 0.052 0.000 1.180 153 D HN 0.100 nan 8.370 nan 0.000 0.445 154 A N 1.533 124.368 122.820 0.026 0.000 1.892 154 A HA -0.208 4.112 4.320 0.000 0.000 0.218 154 A C 2.126 179.696 177.584 -0.022 0.000 1.188 154 A CA 2.469 54.504 52.037 -0.004 0.000 0.631 154 A CB -1.082 17.934 19.000 0.028 0.000 0.822 154 A HN 0.709 nan 8.150 nan 0.000 0.447 155 T N 0.508 115.089 114.554 0.046 0.000 2.622 155 T HA -0.097 4.253 4.350 0.000 0.000 0.266 155 T C -0.158 174.599 174.700 0.095 0.000 1.047 155 T CA 1.760 63.922 62.100 0.103 0.000 1.159 155 T CB -1.210 67.776 68.868 0.198 0.000 0.863 155 T HN 0.543 nan 8.240 nan 0.000 0.422 156 P HA 0.194 nan 4.420 nan 0.000 0.224 156 P C 1.350 178.650 177.300 -0.000 0.000 1.157 156 P CA 0.945 64.082 63.100 0.061 0.000 0.799 156 P CB -0.108 31.617 31.700 0.042 0.000 0.809 157 A N 0.817 123.604 122.820 -0.055 0.000 2.015 157 A HA 0.064 4.384 4.320 0.000 0.000 0.219 157 A C 2.418 179.921 177.584 -0.136 0.000 1.163 157 A CA 1.549 53.521 52.037 -0.108 0.000 0.646 157 A CB -1.381 17.529 19.000 -0.149 0.000 0.806 157 A HN 0.201 nan 8.150 nan 0.000 0.448 158 A N -0.218 122.516 122.820 -0.142 0.000 2.070 158 A HA 0.011 4.331 4.320 0.000 0.000 0.220 158 A C 1.959 179.422 177.584 -0.201 0.000 1.159 158 A CA 1.268 53.175 52.037 -0.216 0.000 0.656 158 A CB -0.495 18.329 19.000 -0.293 0.000 0.800 158 A HN 0.487 nan 8.150 nan 0.000 0.453 159 L N -0.633 120.532 121.223 -0.097 0.000 2.395 159 L HA -0.032 4.309 4.340 0.000 0.000 0.218 159 L C 1.559 178.384 176.870 -0.075 0.000 1.130 159 L CA 0.954 55.768 54.840 -0.043 0.000 0.826 159 L CB 0.109 42.225 42.059 0.094 0.000 0.941 159 L HN 0.436 nan 8.230 nan 0.000 0.451 160 V N -5.456 114.385 119.914 -0.122 0.000 3.392 160 V HA 0.574 4.694 4.120 0.000 0.000 0.294 160 V C 0.306 176.298 176.094 -0.170 0.000 1.561 160 V CA -0.123 62.119 62.300 -0.097 0.000 1.056 160 V CB 0.138 31.947 31.823 -0.023 0.000 0.882 160 V HN 0.071 nan 8.190 nan 0.000 0.440 161 A N 0.140 122.772 122.820 -0.313 0.000 2.414 161 A HA 0.851 5.171 4.320 0.000 0.000 0.306 161 A C -1.092 176.193 177.584 -0.498 0.000 1.054 161 A CA -0.427 51.439 52.037 -0.285 0.000 0.724 161 A CB 1.136 20.037 19.000 -0.165 0.000 1.267 161 A HN 0.476 nan 8.150 nan 0.000 0.418 162 H N 1.903 120.949 119.070 -0.040 0.000 2.792 162 H HA 0.509 5.065 4.556 0.000 0.000 0.298 162 H C -0.696 174.615 175.328 -0.029 0.000 1.042 162 H CA -0.235 55.788 56.048 -0.041 0.000 1.300 162 H CB 1.158 30.899 29.762 -0.036 0.000 1.431 162 H HN 0.715 nan 8.280 nan 0.000 0.496 163 V N 0.026 119.956 119.914 0.027 0.000 3.114 163 V HA 0.385 4.505 4.120 0.000 0.000 0.308 163 V C 1.115 177.229 176.094 0.033 0.000 1.168 163 V CA -0.809 61.510 62.300 0.031 0.000 1.015 163 V CB 1.886 33.716 31.823 0.011 0.000 1.050 163 V HN 0.633 nan 8.190 nan 0.000 0.433 164 T N -1.939 112.658 114.554 0.071 0.000 3.088 164 T HA 0.223 4.573 4.350 0.000 0.000 0.259 164 T C 0.725 175.513 174.700 0.146 0.000 1.122 164 T CA 0.833 63.016 62.100 0.139 0.000 1.095 164 T CB -0.080 68.882 68.868 0.156 0.000 0.930 164 T HN 1.233 nan 8.240 nan 0.000 0.508 165 S N 0.795 116.540 115.700 0.074 0.000 2.614 165 S HA 0.373 4.843 4.470 0.000 0.000 0.275 165 S C 0.877 175.500 174.600 0.039 0.000 1.161 165 S CA -1.041 57.198 58.200 0.064 0.000 0.969 165 S CB 1.428 64.667 63.200 0.066 0.000 1.059 165 S HN 0.479 nan 8.310 nan 0.000 0.482 166 R N 3.377 123.894 120.500 0.027 0.000 2.293 166 R HA 0.029 4.369 4.340 0.000 0.000 0.219 166 R C 0.945 177.332 176.300 0.146 0.000 1.091 166 R CA 1.142 57.276 56.100 0.056 0.000 1.004 166 R CB -0.361 29.964 30.300 0.041 0.000 0.865 166 R HN 0.489 nan 8.270 nan 0.000 0.469 167 K N 0.350 120.801 120.400 0.086 0.000 2.486 167 K HA 0.059 4.379 4.320 0.000 0.000 0.194 167 K C 0.196 176.853 176.600 0.096 0.000 1.033 167 K CA 0.346 56.658 56.287 0.042 0.000 1.004 167 K CB 0.227 32.708 32.500 -0.032 0.000 0.798 167 K HN 0.170 nan 8.250 nan 0.000 0.495 168 c N 2.465 121.143 118.600 0.130 0.000 3.506 168 c HA 0.102 4.672 4.570 0.000 0.000 0.578 168 c C 1.335 175.524 174.090 0.166 0.000 1.153 168 c CA -0.781 55.611 56.329 0.104 0.000 1.248 168 c CB -2.318 40.223 42.510 0.052 0.000 1.532 168 c HN 0.366 nan 8.230 nan 0.000 0.646 169 Y N 1.703 121.966 120.300 -0.062 0.000 2.097 169 Y HA 0.055 4.605 4.550 0.000 0.000 0.282 169 Y C 1.885 177.710 175.900 -0.125 0.000 1.152 169 Y CA 1.668 59.715 58.100 -0.088 0.000 1.136 169 Y CB -0.678 37.736 38.460 -0.076 0.000 0.975 169 Y HN 0.523 nan 8.280 nan 0.000 0.498 170 G N -3.038 105.804 108.800 0.070 0.000 3.022 170 G HA2 0.374 4.334 3.960 0.000 0.000 0.284 170 G HA3 0.374 4.334 3.960 0.000 0.000 0.284 170 G C -2.164 172.726 174.900 -0.016 0.000 1.375 170 G CA -1.030 44.051 45.100 -0.030 0.000 0.902 170 G HN -0.228 nan 8.290 nan 0.000 0.538 171 P HA -0.161 nan 4.420 nan 0.000 0.215 171 P C 2.238 179.535 177.300 -0.005 0.000 1.157 171 P CA 2.342 65.435 63.100 -0.011 0.000 0.874 171 P CB 0.208 31.903 31.700 -0.008 0.000 0.790 172 S N -0.990 114.705 115.700 -0.008 0.000 2.356 172 S HA -0.184 4.286 4.470 0.000 0.000 0.223 172 S C 1.990 176.583 174.600 -0.011 0.000 1.032 172 S CA 1.574 59.769 58.200 -0.009 0.000 1.005 172 S CB -1.103 62.090 63.200 -0.012 0.000 0.867 172 S HN 0.079 nan 8.310 nan 0.000 0.449 173 A N 0.231 123.045 122.820 -0.011 0.000 1.969 173 A HA 0.013 4.333 4.320 0.000 0.000 0.218 173 A C 2.311 179.894 177.584 -0.001 0.000 1.169 173 A CA 1.970 53.997 52.037 -0.016 0.000 0.635 173 A CB -1.267 17.716 19.000 -0.028 0.000 0.810 173 A HN 0.608 nan 8.150 nan 0.000 0.445 174 T N -0.053 114.505 114.554 0.007 0.000 2.777 174 T HA -0.088 4.262 4.350 0.000 0.000 0.266 174 T C 2.230 176.934 174.700 0.007 0.000 1.040 174 T CA 1.609 63.716 62.100 0.011 0.000 1.141 174 T CB -0.279 68.596 68.868 0.011 0.000 0.868 174 T HN 0.468 nan 8.240 nan 0.000 0.444 175 S N 1.723 117.425 115.700 0.003 0.000 2.382 175 S HA -0.155 4.315 4.470 0.000 0.000 0.228 175 S C 2.195 176.795 174.600 -0.000 0.000 1.027 175 S CA 1.405 59.606 58.200 0.002 0.000 0.991 175 S CB -0.290 62.910 63.200 0.000 0.000 0.823 175 S HN 0.786 nan 8.310 nan 0.000 0.469 176 E N 0.637 120.834 120.200 -0.004 0.000 2.122 176 E HA 0.013 4.363 4.350 0.000 0.000 0.190 176 E C 1.465 178.062 176.600 -0.005 0.000 0.977 176 E CA 0.608 57.004 56.400 -0.007 0.000 0.820 176 E CB -0.048 29.644 29.700 -0.014 0.000 0.770 176 E HN 0.223 nan 8.360 nan 0.000 0.462 177 K N -0.026 120.373 120.400 -0.001 0.000 2.367 177 K HA 0.206 4.526 4.320 0.000 0.000 0.195 177 K C 0.249 176.858 176.600 0.015 0.000 1.060 177 K CA 0.182 56.471 56.287 0.004 0.000 1.022 177 K CB 1.064 33.565 32.500 0.001 0.000 0.894 177 K HN 0.100 nan 8.250 nan 0.000 0.540 178 c N 3.034 121.645 118.600 0.017 0.000 3.401 178 c HA 0.234 4.804 4.570 0.000 0.000 0.204 178 c C -1.448 172.654 174.090 0.019 0.000 1.522 178 c CA -1.171 55.173 56.329 0.025 0.000 1.409 178 c CB 0.694 43.223 42.510 0.031 0.000 1.967 178 c HN 0.180 nan 8.230 nan 0.000 0.496 179 P HA -0.146 nan 4.420 nan 0.000 0.216 179 P C 1.629 178.937 177.300 0.012 0.000 1.150 179 P CA 2.005 65.111 63.100 0.010 0.000 0.843 179 P CB 0.173 31.877 31.700 0.006 0.000 0.787 180 G N -0.466 108.343 108.800 0.015 0.000 2.471 180 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 180 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 180 G C 1.272 176.184 174.900 0.019 0.000 1.125 180 G CA 0.570 45.680 45.100 0.016 0.000 0.775 180 G HN 0.371 nan 8.290 nan 0.000 0.548 181 N N 0.106 118.820 118.700 0.023 0.000 2.299 181 N HA 0.336 5.076 4.740 0.000 0.000 0.187 181 N C 0.939 176.462 175.510 0.021 0.000 1.099 181 N CA 0.029 53.094 53.050 0.025 0.000 0.867 181 N CB 0.450 38.955 38.487 0.031 0.000 0.974 181 N HN 0.282 nan 8.380 nan 0.000 0.477 182 A N 0.760 123.590 122.820 0.017 0.000 2.546 182 A HA 0.012 4.332 4.320 0.000 0.000 0.243 182 A C 1.242 178.837 177.584 0.017 0.000 1.063 182 A CA -0.190 51.856 52.037 0.015 0.000 0.757 182 A CB 0.137 19.143 19.000 0.011 0.000 0.991 182 A HN 0.270 nan 8.150 nan 0.000 0.503 183 L N 1.731 122.966 121.223 0.021 0.000 2.079 183 L HA -0.158 4.182 4.340 0.000 0.000 0.210 183 L C 2.582 179.464 176.870 0.021 0.000 1.081 183 L CA 2.548 57.404 54.840 0.027 0.000 0.752 183 L CB -0.399 41.684 42.059 0.039 0.000 0.896 183 L HN 0.892 nan 8.230 nan 0.000 0.433 184 E N -0.548 119.661 120.200 0.016 0.000 2.482 184 E HA -0.199 4.151 4.350 0.000 0.000 0.196 184 E C 1.252 177.856 176.600 0.007 0.000 1.047 184 E CA 0.827 57.233 56.400 0.010 0.000 0.869 184 E CB -0.207 29.498 29.700 0.009 0.000 0.836 184 E HN 0.512 nan 8.360 nan 0.000 0.520 185 K N -0.049 120.356 120.400 0.008 0.000 2.372 185 K HA 0.207 4.527 4.320 0.000 0.000 0.200 185 K C 0.580 177.184 176.600 0.006 0.000 1.022 185 K CA 0.362 56.653 56.287 0.006 0.000 1.125 185 K CB 0.752 33.256 32.500 0.006 0.000 0.855 185 K HN 0.272 nan 8.250 nan 0.000 0.524 186 G N 1.038 109.843 108.800 0.008 0.000 2.157 186 G HA2 -0.225 3.735 3.960 0.000 0.000 0.239 186 G HA3 -0.225 3.735 3.960 0.000 0.000 0.239 186 G C 0.396 175.302 174.900 0.011 0.000 0.982 186 G CA -0.185 44.919 45.100 0.007 0.000 0.650 186 G HN 0.479 nan 8.290 nan 0.000 0.527 187 G N -0.653 108.155 108.800 0.015 0.000 2.543 187 G HA2 0.545 4.505 3.960 0.000 0.000 0.290 187 G HA3 0.545 4.505 3.960 0.000 0.000 0.290 187 G C 0.783 175.698 174.900 0.025 0.000 1.310 187 G CA 0.115 45.225 45.100 0.018 0.000 1.025 187 G HN 0.273 nan 8.290 nan 0.000 0.502 188 K N -0.477 119.941 120.400 0.030 0.000 2.486 188 K HA 0.370 4.690 4.320 0.000 0.000 0.194 188 K C 1.094 177.720 176.600 0.043 0.000 1.033 188 K CA 0.810 57.122 56.287 0.041 0.000 1.004 188 K CB 0.134 32.663 32.500 0.049 0.000 0.798 188 K HN 1.043 nan 8.250 nan 0.000 0.495 189 G N 0.323 109.142 108.800 0.033 0.000 2.525 189 G HA2 -0.188 3.772 3.960 0.000 0.000 0.685 189 G HA3 -0.188 3.772 3.960 0.000 0.000 0.685 189 G C -0.319 174.585 174.900 0.008 0.000 1.290 189 G CA -0.547 44.567 45.100 0.023 0.000 0.915 189 G HN 0.228 nan 8.290 nan 0.000 0.548 190 S N -0.950 114.744 115.700 -0.011 0.000 2.606 190 S HA 0.484 4.954 4.470 0.000 0.000 0.257 190 S C 1.853 176.420 174.600 -0.055 0.000 1.327 190 S CA 0.209 58.393 58.200 -0.027 0.000 0.984 190 S CB 0.764 63.939 63.200 -0.042 0.000 0.941 190 S HN 0.970 nan 8.310 nan 0.000 0.576 191 I N 0.838 121.366 120.570 -0.070 0.000 2.163 191 I HA -0.206 3.964 4.170 0.000 0.000 0.243 191 I C 2.697 178.714 176.117 -0.165 0.000 1.085 191 I CA 1.725 62.954 61.300 -0.117 0.000 1.347 191 I CB -0.930 36.976 38.000 -0.156 0.000 1.044 191 I HN 0.746 nan 8.210 nan 0.000 0.408 192 T N -0.187 114.228 114.554 -0.232 0.000 2.821 192 T HA -0.169 4.181 4.350 0.000 0.000 0.267 192 T C 1.742 176.290 174.700 -0.254 0.000 1.046 192 T CA 1.278 63.166 62.100 -0.353 0.000 1.139 192 T CB -0.213 68.286 68.868 -0.615 0.000 0.871 192 T HN 0.406 nan 8.240 nan 0.000 0.454 193 E N 0.889 120.987 120.200 -0.169 0.000 2.106 193 E HA -0.104 4.246 4.350 0.000 0.000 0.192 193 E C 2.515 179.085 176.600 -0.051 0.000 0.984 193 E CA 0.822 57.164 56.400 -0.097 0.000 0.806 193 E CB -0.044 29.632 29.700 -0.039 0.000 0.750 193 E HN 0.543 nan 8.360 nan 0.000 0.458 194 Q N 0.431 120.206 119.800 -0.042 0.000 2.123 194 Q HA -0.098 4.242 4.340 0.000 0.000 0.199 194 Q C 2.407 178.402 176.000 -0.009 0.000 0.966 194 Q CA 0.668 56.469 55.803 -0.004 0.000 0.845 194 Q CB -0.067 28.673 28.738 0.004 0.000 0.907 194 Q HN 0.312 nan 8.270 nan 0.000 0.439 195 L N 0.617 121.812 121.223 -0.047 0.000 2.042 195 L HA -0.210 4.130 4.340 0.000 0.000 0.210 195 L C 2.059 178.940 176.870 0.018 0.000 1.076 195 L CA 1.208 56.034 54.840 -0.023 0.000 0.749 195 L CB -0.144 41.882 42.059 -0.054 0.000 0.893 195 L HN 0.232 nan 8.230 nan 0.000 0.432 196 L N 0.031 121.236 121.223 -0.030 0.000 2.083 196 L HA -0.213 4.127 4.340 0.000 0.000 0.209 196 L C 2.325 179.255 176.870 0.100 0.000 1.083 196 L CA 1.022 55.853 54.840 -0.015 0.000 0.752 196 L CB -0.736 41.238 42.059 -0.142 0.000 0.899 196 L HN 0.418 nan 8.230 nan 0.000 0.433 197 N N 0.239 118.971 118.700 0.054 0.000 2.216 197 N HA -0.103 4.637 4.740 0.000 0.000 0.183 197 N C 1.916 177.481 175.510 0.091 0.000 1.017 197 N CA 1.390 54.487 53.050 0.078 0.000 0.861 197 N CB -0.221 38.311 38.487 0.076 0.000 0.986 197 N HN 0.271 nan 8.380 nan 0.000 0.428 198 A N 0.917 123.789 122.820 0.087 0.000 1.940 198 A HA -0.116 4.204 4.320 0.000 0.000 0.219 198 A C 1.100 178.741 177.584 0.095 0.000 1.176 198 A CA 0.958 53.046 52.037 0.085 0.000 0.631 198 A CB -0.498 18.544 19.000 0.071 0.000 0.814 198 A HN 0.415 nan 8.150 nan 0.000 0.446 199 R N -1.727 118.859 120.500 0.144 0.000 3.205 199 R HA -0.169 4.171 4.340 0.000 0.000 0.249 199 R C 0.169 176.519 176.300 0.083 0.000 0.937 199 R CA 0.102 56.282 56.100 0.134 0.000 0.641 199 R CB -2.006 28.308 30.300 0.024 0.000 1.114 199 R HN 0.894 nan 8.270 nan 0.000 0.451 200 A N 0.748 123.639 122.820 0.118 0.000 2.466 200 A HA 0.053 4.373 4.320 0.000 0.000 0.238 200 A C 1.106 178.729 177.584 0.066 0.000 1.074 200 A CA 0.220 52.315 52.037 0.096 0.000 0.774 200 A CB 0.267 19.335 19.000 0.114 0.000 1.015 200 A HN 0.551 nan 8.150 nan 0.000 0.498 201 D N -0.308 120.117 120.400 0.041 0.000 2.144 201 D HA -0.036 4.604 4.640 0.000 0.000 0.199 201 D C 0.100 176.404 176.300 0.006 0.000 0.984 201 D CA 1.603 55.605 54.000 0.003 0.000 0.834 201 D CB 0.003 40.800 40.800 -0.006 0.000 0.955 201 D HN 0.209 nan 8.370 nan 0.000 0.465 202 V N 0.680 120.604 119.914 0.017 0.000 2.525 202 V HA 0.292 4.412 4.120 0.000 0.000 0.299 202 V C -0.399 175.717 176.094 0.037 0.000 1.034 202 V CA -0.500 61.806 62.300 0.010 0.000 0.863 202 V CB 2.229 34.026 31.823 -0.044 0.000 0.999 202 V HN -0.134 nan 8.190 nan 0.000 0.423 203 T N 6.645 121.229 114.554 0.049 0.000 2.881 203 T HA 0.711 5.061 4.350 0.000 0.000 0.291 203 T C -0.781 173.938 174.700 0.033 0.000 0.990 203 T CA -0.342 61.787 62.100 0.048 0.000 0.976 203 T CB 0.988 69.889 68.868 0.055 0.000 0.970 203 T HN 0.390 nan 8.240 nan 0.000 0.438 204 L N 2.708 123.971 121.223 0.067 0.000 2.438 204 L HA 0.880 5.220 4.340 0.000 0.000 0.270 204 L C 0.453 177.430 176.870 0.179 0.000 0.972 204 L CA -0.607 54.333 54.840 0.167 0.000 0.831 204 L CB 2.009 44.211 42.059 0.238 0.000 1.273 204 L HN 0.912 nan 8.230 nan 0.000 0.405 205 G N 1.346 110.270 108.800 0.207 0.000 2.356 205 G HA2 0.479 4.439 3.960 0.000 0.000 0.281 205 G HA3 0.479 4.439 3.960 0.000 0.000 0.281 205 G C -0.862 174.127 174.900 0.150 0.000 1.246 205 G CA 0.044 45.259 45.100 0.193 0.000 0.889 205 G HN 0.759 nan 8.290 nan 0.000 0.486 206 G N -2.036 106.827 108.800 0.104 0.000 2.641 206 G HA2 0.606 4.566 3.960 0.000 0.000 0.239 206 G HA3 0.606 4.566 3.960 0.000 0.000 0.239 206 G C 1.093 176.026 174.900 0.055 0.000 1.402 206 G CA 0.607 45.753 45.100 0.077 0.000 1.046 206 G HN 2.364 nan 8.290 nan 0.000 0.565 207 G N -2.148 106.698 108.800 0.077 0.000 2.142 207 G HA2 0.134 4.094 3.960 0.000 0.000 0.225 207 G HA3 0.134 4.094 3.960 0.000 0.000 0.225 207 G C 1.123 176.140 174.900 0.194 0.000 1.015 207 G CA 1.014 46.184 45.100 0.116 0.000 0.716 207 G HN 1.576 nan 8.290 nan 0.000 0.508 208 A N -0.010 122.875 122.820 0.108 0.000 2.019 208 A HA 0.098 4.418 4.320 0.000 0.000 0.219 208 A C 2.129 179.836 177.584 0.203 0.000 1.164 208 A CA 2.354 54.462 52.037 0.118 0.000 0.644 208 A CB -0.319 18.661 19.000 -0.033 0.000 0.805 208 A HN 0.701 nan 8.150 nan 0.000 0.449 209 K N -0.427 120.058 120.400 0.142 0.000 2.044 209 K HA -0.189 4.131 4.320 0.000 0.000 0.210 209 K C 1.753 178.418 176.600 0.109 0.000 1.049 209 K CA 2.049 58.402 56.287 0.109 0.000 0.927 209 K CB -0.406 32.146 32.500 0.087 0.000 0.713 209 K HN 0.427 nan 8.250 nan 0.000 0.443 210 T N 0.486 115.102 114.554 0.103 0.000 2.962 210 T HA -0.076 4.274 4.350 0.000 0.000 0.270 210 T C 1.249 175.895 174.700 -0.091 0.000 1.088 210 T CA 0.988 63.081 62.100 -0.013 0.000 1.127 210 T CB -0.240 68.577 68.868 -0.085 0.000 0.883 210 T HN 0.186 nan 8.240 nan 0.000 0.493 211 F N 1.390 121.315 119.950 -0.042 0.000 2.546 211 F HA 0.163 4.691 4.527 0.000 0.000 0.298 211 F C 2.357 178.130 175.800 -0.046 0.000 1.120 211 F CA 0.229 58.189 58.000 -0.066 0.000 1.456 211 F CB -0.349 38.590 39.000 -0.101 0.000 1.088 211 F HN 0.151 nan 8.300 nan 0.000 0.572 212 A N -0.712 122.179 122.820 0.118 0.000 2.119 212 A HA -0.019 4.301 4.320 0.000 0.000 0.216 212 A C 1.048 178.653 177.584 0.035 0.000 1.152 212 A CA 0.144 52.220 52.037 0.066 0.000 0.708 212 A CB -0.467 18.564 19.000 0.051 0.000 0.805 212 A HN 0.265 nan 8.150 nan 0.000 0.460 213 E N 0.796 121.002 120.200 0.011 0.000 2.408 213 E HA 0.280 4.630 4.350 0.000 0.000 0.259 213 E C 0.049 176.652 176.600 0.005 0.000 1.110 213 E CA 0.483 56.881 56.400 -0.003 0.000 0.929 213 E CB 0.508 30.192 29.700 -0.027 0.000 0.971 213 E HN 0.444 nan 8.360 nan 0.000 0.438 214 T N -1.724 112.838 114.554 0.013 0.000 2.888 214 T HA 0.616 4.966 4.350 0.000 0.000 0.284 214 T C -0.125 174.593 174.700 0.031 0.000 1.017 214 T CA -1.074 61.044 62.100 0.029 0.000 1.022 214 T CB 1.646 70.535 68.868 0.034 0.000 1.013 214 T HN 0.475 nan 8.240 nan 0.000 0.465 215 A N 2.033 124.886 122.820 0.055 0.000 2.407 215 A HA 0.487 4.807 4.320 0.000 0.000 0.248 215 A C 1.512 179.127 177.584 0.052 0.000 1.082 215 A CA -0.053 52.022 52.037 0.064 0.000 0.785 215 A CB -0.084 18.988 19.000 0.120 0.000 1.020 215 A HN 1.203 nan 8.150 nan 0.000 0.489 216 T N -1.374 113.203 114.554 0.039 0.000 3.107 216 T HA 0.538 4.888 4.350 0.000 0.000 0.249 216 T C 0.459 175.173 174.700 0.024 0.000 1.096 216 T CA 0.761 62.877 62.100 0.026 0.000 1.012 216 T CB -0.367 68.512 68.868 0.018 0.000 0.977 216 T HN 1.876 nan 8.240 nan 0.000 0.527 217 A N -0.674 122.167 122.820 0.034 0.000 2.467 217 A HA 0.779 5.099 4.320 0.000 0.000 0.301 217 A C 0.321 177.921 177.584 0.026 0.000 1.126 217 A CA -0.218 51.831 52.037 0.020 0.000 0.632 217 A CB 0.404 19.414 19.000 0.016 0.000 1.331 217 A HN 1.538 nan 8.150 nan 0.000 0.482 218 G N -0.660 108.133 108.800 -0.013 0.000 2.782 218 G HA2 -0.015 3.945 3.960 0.000 0.000 0.228 218 G HA3 -0.015 3.945 3.960 0.000 0.000 0.228 218 G C 0.577 175.362 174.900 -0.192 0.000 1.372 218 G CA 1.063 46.129 45.100 -0.057 0.000 0.862 218 G HN 1.660 nan 8.290 nan 0.000 0.547 219 E N -0.929 118.996 120.200 -0.459 0.000 2.130 219 E HA -0.111 4.239 4.350 0.000 0.000 0.196 219 E C 1.141 177.262 176.600 -0.797 0.000 0.998 219 E CA 1.878 57.775 56.400 -0.838 0.000 0.806 219 E CB -0.079 28.676 29.700 -1.574 0.000 0.738 219 E HN 0.545 nan 8.360 nan 0.000 0.459 220 W N 1.934 123.244 121.300 0.016 0.000 3.015 220 W HA 0.220 4.880 4.660 0.000 0.000 0.429 220 W C 0.127 176.653 176.519 0.011 0.000 0.976 220 W CA -0.709 56.645 57.345 0.016 0.000 2.086 220 W CB -0.570 28.904 29.460 0.023 0.000 1.125 220 W HN 0.165 nan 8.180 nan 0.000 0.721 221 Q N 0.413 120.266 119.800 0.087 0.000 2.304 221 Q HA 0.236 4.576 4.340 0.000 0.000 0.301 221 Q C 1.477 177.516 176.000 0.066 0.000 1.063 221 Q CA 2.080 57.922 55.803 0.065 0.000 0.947 221 Q CB 0.530 29.275 28.738 0.013 0.000 1.201 221 Q HN 0.488 nan 8.270 nan 0.000 0.389 222 G N 3.134 111.971 108.800 0.063 0.000 2.234 222 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 222 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 222 G C -0.216 174.724 174.900 0.067 0.000 0.987 222 G CA 0.434 45.566 45.100 0.052 0.000 0.625 222 G HN 0.566 nan 8.290 nan 0.000 0.532 223 K N 1.375 121.836 120.400 0.102 0.000 2.098 223 K HA 0.544 4.864 4.320 0.000 0.000 0.258 223 K C 0.945 177.597 176.600 0.088 0.000 0.973 223 K CA 0.063 56.415 56.287 0.108 0.000 0.898 223 K CB 1.131 33.732 32.500 0.169 0.000 1.057 223 K HN 0.334 nan 8.250 nan 0.000 0.447 224 T N -1.307 113.286 114.554 0.066 0.000 2.813 224 T HA 0.135 4.485 4.350 0.000 0.000 0.297 224 T C 1.519 176.250 174.700 0.052 0.000 1.036 224 T CA -0.541 61.591 62.100 0.053 0.000 1.044 224 T CB 0.373 69.272 68.868 0.052 0.000 0.993 224 T HN 0.462 nan 8.240 nan 0.000 0.535 225 L N -0.027 121.222 121.223 0.042 0.000 2.275 225 L HA 0.024 4.364 4.340 0.000 0.000 0.215 225 L C 3.085 180.042 176.870 0.145 0.000 1.119 225 L CA 1.081 55.939 54.840 0.030 0.000 0.790 225 L CB -0.587 41.398 42.059 -0.123 0.000 0.919 225 L HN 0.762 nan 8.230 nan 0.000 0.443 226 R N 0.808 121.413 120.500 0.175 0.000 2.066 226 R HA -0.169 4.171 4.340 0.000 0.000 0.232 226 R C 2.090 178.384 176.300 -0.009 0.000 1.131 226 R CA 1.454 57.595 56.100 0.068 0.000 0.955 226 R CB -0.030 30.284 30.300 0.023 0.000 0.851 226 R HN 0.324 nan 8.270 nan 0.000 0.432 227 E N 0.143 120.351 120.200 0.014 0.000 2.110 227 E HA -0.283 4.067 4.350 0.000 0.000 0.193 227 E C 2.024 178.613 176.600 -0.019 0.000 0.988 227 E CA 1.526 57.935 56.400 0.014 0.000 0.804 227 E CB -0.024 29.706 29.700 0.050 0.000 0.745 227 E HN 0.451 nan 8.360 nan 0.000 0.458 228 Q N 0.537 120.295 119.800 -0.069 0.000 2.050 228 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 228 Q C 2.145 177.954 176.000 -0.318 0.000 0.980 228 Q CA 1.567 57.191 55.803 -0.297 0.000 0.840 228 Q CB -0.159 28.372 28.738 -0.346 0.000 0.898 228 Q HN 0.249 nan 8.270 nan 0.000 0.424 229 A N 0.678 123.381 122.820 -0.196 0.000 1.908 229 A HA -0.268 4.052 4.320 0.000 0.000 0.218 229 A C 1.978 179.570 177.584 0.013 0.000 1.181 229 A CA 1.792 53.725 52.037 -0.175 0.000 0.627 229 A CB -0.631 18.169 19.000 -0.333 0.000 0.818 229 A HN 0.601 nan 8.150 nan 0.000 0.445 230 Q N -0.697 119.086 119.800 -0.028 0.000 2.050 230 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 230 Q C 2.376 178.395 176.000 0.031 0.000 0.980 230 Q CA 1.415 57.225 55.803 0.012 0.000 0.840 230 Q CB -0.397 28.339 28.738 -0.002 0.000 0.898 230 Q HN 0.671 nan 8.270 nan 0.000 0.424 231 A N 1.176 124.008 122.820 0.020 0.000 2.015 231 A HA -0.125 4.195 4.320 0.000 0.000 0.219 231 A C 1.743 179.374 177.584 0.078 0.000 1.163 231 A CA 0.921 53.006 52.037 0.080 0.000 0.646 231 A CB -0.199 18.905 19.000 0.173 0.000 0.806 231 A HN 0.176 nan 8.150 nan 0.000 0.448 232 R N -1.280 119.220 120.500 0.000 0.000 2.320 232 R HA 0.222 4.562 4.340 0.000 0.000 0.211 232 R C 1.125 177.426 176.300 0.002 0.000 0.931 232 R CA 0.496 56.603 56.100 0.012 0.000 1.071 232 R CB -0.049 30.204 30.300 -0.078 0.000 1.025 232 R HN 0.642 nan 8.270 nan 0.000 0.495 233 G N 0.093 108.904 108.800 0.019 0.000 2.157 233 G HA2 -0.305 3.655 3.960 0.000 0.000 0.239 233 G HA3 -0.305 3.655 3.960 0.000 0.000 0.239 233 G C -0.166 174.687 174.900 -0.077 0.000 0.982 233 G CA -0.393 44.683 45.100 -0.039 0.000 0.650 233 G HN 0.287 nan 8.290 nan 0.000 0.527 234 Y N 1.145 121.405 120.300 -0.067 0.000 2.397 234 Y HA 0.424 4.974 4.550 0.000 0.000 0.335 234 Y C 1.337 177.192 175.900 -0.075 0.000 1.213 234 Y CA 0.334 58.389 58.100 -0.075 0.000 1.391 234 Y CB 0.605 39.004 38.460 -0.100 0.000 1.293 234 Y HN 0.258 nan 8.280 nan 0.000 0.557 235 Q N 3.078 122.931 119.800 0.088 0.000 2.331 235 Q HA 0.341 4.681 4.340 0.000 0.000 0.257 235 Q C -1.452 174.550 176.000 0.004 0.000 0.957 235 Q CA -0.822 54.995 55.803 0.024 0.000 0.923 235 Q CB 1.023 29.762 28.738 0.001 0.000 1.212 235 Q HN 0.315 nan 8.270 nan 0.000 0.443 236 L N 3.526 124.721 121.223 -0.046 0.000 2.295 236 L HA 0.481 4.821 4.340 0.000 0.000 0.285 236 L C -0.204 176.590 176.870 -0.127 0.000 1.035 236 L CA -0.555 54.207 54.840 -0.130 0.000 0.806 236 L CB 1.485 43.441 42.059 -0.173 0.000 1.214 236 L HN 0.449 nan 8.230 nan 0.000 0.426 237 V N 0.094 119.901 119.914 -0.179 0.000 3.001 237 V HA 0.899 5.019 4.120 0.000 0.000 0.314 237 V C 0.180 176.109 176.094 -0.274 0.000 1.099 237 V CA -0.129 62.093 62.300 -0.130 0.000 0.989 237 V CB 1.852 33.668 31.823 -0.011 0.000 1.040 237 V HN 0.761 nan 8.190 nan 0.000 0.434 238 S N -0.773 114.854 115.700 -0.122 0.000 2.817 238 S HA 0.372 4.842 4.470 0.000 0.000 0.262 238 S C -0.138 174.576 174.600 0.190 0.000 1.051 238 S CA 0.322 58.443 58.200 -0.131 0.000 1.185 238 S CB -0.259 62.882 63.200 -0.099 0.000 1.152 238 S HN 1.214 nan 8.310 nan 0.000 0.653 239 D N -0.167 120.429 120.400 0.327 0.000 2.677 239 D HA 0.672 5.312 4.640 0.000 0.000 0.298 239 D C 0.918 177.332 176.300 0.191 0.000 1.250 239 D CA -0.238 53.935 54.000 0.288 0.000 0.888 239 D CB 0.738 41.611 40.800 0.122 0.000 1.397 239 D HN 0.007 nan 8.370 nan 0.000 0.461 240 A N -0.088 122.746 122.820 0.023 0.000 1.930 240 A HA 0.212 4.532 4.320 0.000 0.000 0.217 240 A C 2.077 179.657 177.584 -0.006 0.000 1.175 240 A CA 2.497 54.502 52.037 -0.053 0.000 0.627 240 A CB -1.236 17.712 19.000 -0.088 0.000 0.815 240 A HN 0.730 nan 8.150 nan 0.000 0.443 241 A N -0.534 122.295 122.820 0.014 0.000 1.898 241 A HA -0.031 4.289 4.320 0.000 0.000 0.216 241 A C 2.435 180.034 177.584 0.025 0.000 1.181 241 A CA 1.924 53.968 52.037 0.012 0.000 0.620 241 A CB -0.871 18.136 19.000 0.012 0.000 0.819 241 A HN 0.438 nan 8.150 nan 0.000 0.442 242 S N -0.377 115.352 115.700 0.048 0.000 2.359 242 S HA -0.175 4.295 4.470 0.000 0.000 0.224 242 S C 1.890 176.528 174.600 0.063 0.000 1.035 242 S CA 1.613 59.844 58.200 0.052 0.000 1.018 242 S CB -0.466 62.774 63.200 0.067 0.000 0.876 242 S HN 0.502 nan 8.310 nan 0.000 0.448 243 L N 2.780 124.065 121.223 0.105 0.000 2.027 243 L HA -0.027 4.313 4.340 0.000 0.000 0.206 243 L C 1.640 178.527 176.870 0.028 0.000 1.074 243 L CA 1.716 56.615 54.840 0.100 0.000 0.745 243 L CB -0.898 41.230 42.059 0.116 0.000 0.898 243 L HN 0.141 nan 8.230 nan 0.000 0.433 244 N N -0.658 118.046 118.700 0.006 0.000 2.223 244 N HA -0.138 4.602 4.740 0.000 0.000 0.185 244 N C 1.823 177.329 175.510 -0.006 0.000 1.016 244 N CA 1.426 54.469 53.050 -0.011 0.000 0.863 244 N CB -0.347 38.129 38.487 -0.018 0.000 0.983 244 N HN 0.346 nan 8.380 nan 0.000 0.429 245 S N 0.272 115.974 115.700 0.003 0.000 2.481 245 S HA 0.035 4.505 4.470 0.000 0.000 0.231 245 S C 0.826 175.424 174.600 -0.002 0.000 0.996 245 S CA -0.025 58.175 58.200 0.000 0.000 0.942 245 S CB 0.178 63.380 63.200 0.003 0.000 0.768 245 S HN 0.029 nan 8.310 nan 0.000 0.520 246 V N 3.123 123.037 119.914 -0.000 0.000 2.585 246 V HA 0.047 4.167 4.120 0.000 0.000 0.296 246 V C 1.502 177.588 176.094 -0.014 0.000 1.035 246 V CA 0.873 63.170 62.300 -0.006 0.000 1.084 246 V CB 0.971 32.793 31.823 -0.002 0.000 0.953 246 V HN 0.550 nan 8.190 nan 0.000 0.483 247 T N 0.819 115.364 114.554 -0.015 0.000 2.971 247 T HA 0.352 4.702 4.350 0.000 0.000 0.252 247 T C 0.291 174.977 174.700 -0.023 0.000 1.022 247 T CA -0.133 61.956 62.100 -0.018 0.000 0.980 247 T CB 0.401 69.261 68.868 -0.013 0.000 1.044 247 T HN 0.610 nan 8.240 nan 0.000 0.501 248 E N -0.083 120.102 120.200 -0.025 0.000 2.392 248 E HA 0.740 5.090 4.350 0.000 0.000 0.279 248 E C -1.722 174.857 176.600 -0.035 0.000 0.964 248 E CA -0.813 55.569 56.400 -0.030 0.000 0.777 248 E CB 2.412 32.098 29.700 -0.024 0.000 1.249 248 E HN 0.351 nan 8.360 nan 0.000 0.449 249 A N 2.396 125.191 122.820 -0.042 0.000 2.437 249 A HA 0.761 5.081 4.320 0.000 0.000 0.293 249 A C -1.288 176.268 177.584 -0.046 0.000 1.038 249 A CA -0.689 51.320 52.037 -0.046 0.000 0.708 249 A CB 0.517 19.489 19.000 -0.047 0.000 1.251 249 A HN 0.692 nan 8.150 nan 0.000 0.409 250 N N 0.571 119.239 118.700 -0.053 0.000 3.378 250 N HA 0.239 4.979 4.740 0.000 0.000 0.294 250 N C 0.187 175.655 175.510 -0.070 0.000 1.544 250 N CA -0.694 52.329 53.050 -0.045 0.000 0.872 250 N CB 0.313 38.780 38.487 -0.032 0.000 1.670 250 N HN 0.164 nan 8.380 nan 0.000 0.551 251 Q N -0.627 119.139 119.800 -0.057 0.000 2.224 251 Q HA -0.057 4.283 4.340 0.000 0.000 0.203 251 Q C 0.860 176.799 176.000 -0.101 0.000 0.970 251 Q CA 1.630 57.386 55.803 -0.078 0.000 0.865 251 Q CB -0.268 28.444 28.738 -0.043 0.000 0.922 251 Q HN 0.592 nan 8.270 nan 0.000 0.445 252 Q N 0.403 120.158 119.800 -0.077 0.000 2.137 252 Q HA 0.052 4.392 4.340 0.000 0.000 0.198 252 Q C 0.318 176.257 176.000 -0.102 0.000 0.960 252 Q CA 1.039 56.798 55.803 -0.074 0.000 0.847 252 Q CB 0.406 29.118 28.738 -0.044 0.000 0.915 252 Q HN 0.078 nan 8.270 nan 0.000 0.448 253 K N 1.054 121.391 120.400 -0.105 0.000 2.753 253 K HA 0.288 4.608 4.320 0.000 0.000 0.185 253 K C -2.674 173.847 176.600 -0.132 0.000 1.071 253 K CA -1.565 54.656 56.287 -0.110 0.000 0.999 253 K CB 1.826 34.289 32.500 -0.062 0.000 1.244 253 K HN 0.064 nan 8.250 nan 0.000 0.594 254 P HA 0.060 nan 4.420 nan 0.000 0.274 254 P C -0.670 176.600 177.300 -0.050 0.000 1.231 254 P CA -0.684 62.294 63.100 -0.204 0.000 0.790 254 P CB 0.960 32.391 31.700 -0.448 0.000 0.951 255 L N 3.743 124.982 121.223 0.027 0.000 2.295 255 L HA 0.529 4.869 4.340 0.000 0.000 0.285 255 L C -1.019 175.909 176.870 0.096 0.000 1.035 255 L CA -0.638 54.236 54.840 0.056 0.000 0.806 255 L CB 0.785 42.853 42.059 0.014 0.000 1.214 255 L HN 0.181 nan 8.230 nan 0.000 0.426 256 L N 5.211 126.457 121.223 0.039 0.000 2.406 256 L HA 0.796 5.136 4.340 0.000 0.000 0.270 256 L C -0.291 176.431 176.870 -0.246 0.000 0.982 256 L CA -0.053 54.729 54.840 -0.097 0.000 0.843 256 L CB 1.444 43.373 42.059 -0.218 0.000 1.225 256 L HN 0.677 nan 8.230 nan 0.000 0.412 257 G N 5.837 114.458 108.800 -0.298 0.000 2.370 257 G HA2 0.588 4.548 3.960 0.000 0.000 0.317 257 G HA3 0.588 4.548 3.960 0.000 0.000 0.317 257 G C -1.152 173.152 174.900 -0.995 0.000 1.162 257 G CA -0.434 44.244 45.100 -0.704 0.000 0.922 257 G HN 0.538 nan 8.290 nan 0.000 0.454 258 L N 3.043 123.631 121.223 -1.059 0.000 2.366 258 L HA 0.335 4.675 4.340 0.000 0.000 0.266 258 L C -0.125 176.338 176.870 -0.679 0.000 1.010 258 L CA -0.669 53.750 54.840 -0.700 0.000 0.879 258 L CB 1.096 42.826 42.059 -0.548 0.000 1.228 258 L HN 0.541 nan 8.230 nan 0.000 0.439 259 F N 1.519 121.433 119.950 -0.059 0.000 2.727 259 F HA 0.456 4.983 4.527 0.000 0.000 0.302 259 F C 1.108 176.895 175.800 -0.023 0.000 1.097 259 F CA -0.269 57.707 58.000 -0.040 0.000 1.330 259 F CB 0.320 39.298 39.000 -0.035 0.000 1.084 259 F HN 0.442 nan 8.300 nan 0.000 0.578 260 A N -0.617 122.256 122.820 0.087 0.000 2.608 260 A HA 0.384 4.704 4.320 0.000 0.000 0.292 260 A C 0.076 177.686 177.584 0.043 0.000 1.066 260 A CA -0.484 51.596 52.037 0.071 0.000 0.676 260 A CB 0.282 19.335 19.000 0.088 0.000 1.277 260 A HN 0.006 nan 8.150 nan 0.000 0.413 261 D N 0.082 120.509 120.400 0.044 0.000 2.117 261 D HA 0.192 4.832 4.640 0.000 0.000 0.198 261 D C 1.148 177.490 176.300 0.070 0.000 0.982 261 D CA 2.788 56.817 54.000 0.049 0.000 0.828 261 D CB 0.140 40.965 40.800 0.042 0.000 0.967 261 D HN 0.755 nan 8.370 nan 0.000 0.464 262 G N -1.126 107.716 108.800 0.070 0.000 3.407 262 G HA2 0.198 4.158 3.960 0.000 0.000 0.187 262 G HA3 0.198 4.158 3.960 0.000 0.000 0.187 262 G C -0.357 174.593 174.900 0.084 0.000 1.262 262 G CA -0.522 44.630 45.100 0.086 0.000 0.808 262 G HN 0.041 nan 8.290 nan 0.000 0.687 263 N N 0.715 119.462 118.700 0.078 0.000 2.482 263 N HA 0.221 4.961 4.740 0.000 0.000 0.260 263 N C 0.230 175.779 175.510 0.065 0.000 1.236 263 N CA 0.162 53.255 53.050 0.072 0.000 0.938 263 N CB 0.812 39.339 38.487 0.066 0.000 1.128 263 N HN 0.268 nan 8.380 nan 0.000 0.448 264 M N 1.929 121.567 119.600 0.064 0.000 2.240 264 M HA 0.172 4.652 4.480 0.000 0.000 0.333 264 M C -1.760 174.561 176.300 0.036 0.000 1.110 264 M CA -1.195 54.140 55.300 0.058 0.000 1.173 264 M CB 0.199 32.831 32.600 0.054 0.000 1.458 264 M HN 0.270 nan 8.290 nan 0.000 0.458 265 P HA 0.101 nan 4.420 nan 0.000 0.268 265 P C -0.753 176.553 177.300 0.010 0.000 1.205 265 P CA -0.369 62.745 63.100 0.023 0.000 0.771 265 P CB 0.110 31.825 31.700 0.026 0.000 0.858 266 V N 1.508 121.431 119.914 0.014 0.000 3.003 266 V HA 0.243 4.363 4.120 0.000 0.000 0.305 266 V C 1.910 178.011 176.094 0.012 0.000 1.078 266 V CA -0.403 61.895 62.300 -0.004 0.000 1.083 266 V CB 0.507 32.331 31.823 0.001 0.000 1.039 266 V HN 0.559 nan 8.190 nan 0.000 0.481 267 R N 1.377 121.852 120.500 -0.042 0.000 2.075 267 R HA 0.014 4.354 4.340 0.000 0.000 0.232 267 R C -0.144 176.315 176.300 0.264 0.000 1.126 267 R CA 1.170 57.265 56.100 -0.009 0.000 0.963 267 R CB 0.146 30.282 30.300 -0.274 0.000 0.858 267 R HN 0.748 nan 8.270 nan 0.000 0.435 268 W N 0.197 121.489 121.300 -0.013 0.000 2.844 268 W HA 0.457 5.117 4.660 0.000 0.000 0.340 268 W C -0.893 175.613 176.519 -0.022 0.000 1.093 268 W CA -1.033 56.303 57.345 -0.015 0.000 1.212 268 W CB 0.744 30.189 29.460 -0.026 0.000 1.422 268 W HN -0.114 nan 8.180 nan 0.000 0.515 269 L N 1.934 123.277 121.223 0.200 0.000 2.334 269 L HA 1.011 5.351 4.340 0.000 0.000 0.273 269 L C 0.601 177.505 176.870 0.057 0.000 1.013 269 L CA -0.669 54.229 54.840 0.097 0.000 0.816 269 L CB 1.741 43.834 42.059 0.056 0.000 1.278 269 L HN 0.541 nan 8.230 nan 0.000 0.431 270 G N 1.248 110.071 108.800 0.038 0.000 2.523 270 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 270 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 270 G C -3.196 171.711 174.900 0.012 0.000 1.450 270 G CA -0.603 44.506 45.100 0.016 0.000 0.790 270 G HN 0.301 nan 8.290 nan 0.000 0.496 271 P HA 0.325 nan 4.420 nan 0.000 0.276 271 P C -0.477 176.820 177.300 -0.004 0.000 1.252 271 P CA -0.505 62.599 63.100 0.005 0.000 0.802 271 P CB 1.276 32.983 31.700 0.011 0.000 1.035 272 K N 0.597 120.989 120.400 -0.013 0.000 2.295 272 K HA 0.420 4.740 4.320 0.000 0.000 0.270 272 K C 0.073 176.661 176.600 -0.020 0.000 1.011 272 K CA -0.533 55.730 56.287 -0.039 0.000 0.953 272 K CB 0.287 32.763 32.500 -0.041 0.000 0.956 272 K HN 0.552 nan 8.250 nan 0.000 0.477 273 A N 2.155 124.950 122.820 -0.041 0.000 2.425 273 A HA 0.266 4.586 4.320 0.000 0.000 0.242 273 A C -0.029 177.579 177.584 0.039 0.000 1.077 273 A CA 0.153 52.208 52.037 0.029 0.000 0.781 273 A CB 0.155 19.211 19.000 0.092 0.000 1.020 273 A HN 0.863 nan 8.150 nan 0.000 0.494 274 T N -1.532 113.065 114.554 0.073 0.000 2.865 274 T HA 0.500 4.850 4.350 0.000 0.000 0.294 274 T C -0.516 174.254 174.700 0.116 0.000 1.119 274 T CA -0.528 61.624 62.100 0.088 0.000 1.007 274 T CB 0.700 69.613 68.868 0.074 0.000 1.225 274 T HN 0.666 nan 8.240 nan 0.000 0.515 275 Y N 1.718 122.015 120.300 -0.005 0.000 2.632 275 Y HA 0.134 4.684 4.550 0.000 0.000 0.329 275 Y C 1.215 177.103 175.900 -0.019 0.000 1.174 275 Y CA 0.788 58.848 58.100 -0.067 0.000 1.469 275 Y CB -0.490 37.882 38.460 -0.147 0.000 1.242 275 Y HN 1.014 nan 8.280 nan 0.000 0.540 276 H N 2.176 120.922 119.070 -0.540 0.000 2.776 276 H HA -0.231 4.325 4.556 0.000 0.000 0.300 276 H C 1.467 176.709 175.328 -0.145 0.000 1.161 276 H CA -0.013 55.804 56.048 -0.385 0.000 1.147 276 H CB -1.102 28.381 29.762 -0.465 0.000 1.366 276 H HN 1.011 nan 8.280 nan 0.000 0.397 277 G N 1.036 109.857 108.800 0.035 0.000 2.470 277 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 277 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 277 G C 1.605 176.530 174.900 0.041 0.000 1.121 277 G CA 0.940 46.069 45.100 0.049 0.000 0.766 277 G HN 0.702 nan 8.290 nan 0.000 0.553 278 N N 0.223 118.942 118.700 0.032 0.000 2.353 278 N HA 0.091 4.831 4.740 0.000 0.000 0.185 278 N C 1.714 177.222 175.510 -0.003 0.000 1.098 278 N CA 0.253 53.315 53.050 0.020 0.000 0.872 278 N CB 0.061 38.560 38.487 0.020 0.000 0.970 278 N HN 0.419 nan 8.380 nan 0.000 0.467 279 I N 0.259 120.818 120.570 -0.018 0.000 3.172 279 I HA 0.030 4.200 4.170 0.000 0.000 0.278 279 I C 0.828 176.935 176.117 -0.016 0.000 1.174 279 I CA 0.412 61.684 61.300 -0.046 0.000 1.445 279 I CB 0.171 38.093 38.000 -0.129 0.000 1.175 279 I HN -0.174 nan 8.210 nan 0.000 0.447 280 D N 1.041 121.447 120.400 0.010 0.000 2.333 280 D HA 0.098 4.738 4.640 0.000 0.000 0.208 280 D C 0.525 176.842 176.300 0.027 0.000 0.984 280 D CA 0.799 54.816 54.000 0.027 0.000 0.873 280 D CB 0.359 41.191 40.800 0.054 0.000 0.935 280 D HN 0.209 nan 8.370 nan 0.000 0.521 281 K N 0.292 120.708 120.400 0.026 0.000 2.395 281 K HA 0.449 4.769 4.320 0.000 0.000 0.245 281 K C -2.381 174.232 176.600 0.022 0.000 1.017 281 K CA -1.664 54.639 56.287 0.026 0.000 0.852 281 K CB 2.121 34.640 32.500 0.032 0.000 1.311 281 K HN -0.147 nan 8.250 nan 0.000 0.452 282 P HA 0.185 nan 4.420 nan 0.000 0.276 282 P C -1.139 176.176 177.300 0.026 0.000 1.261 282 P CA -0.519 62.592 63.100 0.019 0.000 0.800 282 P CB 0.670 32.379 31.700 0.016 0.000 1.066 283 A N 0.686 123.523 122.820 0.028 0.000 2.386 283 A HA 0.377 4.697 4.320 0.000 0.000 0.248 283 A C 0.039 177.649 177.584 0.043 0.000 1.082 283 A CA -0.411 51.651 52.037 0.041 0.000 0.789 283 A CB -0.017 19.008 19.000 0.042 0.000 1.025 283 A HN 0.341 nan 8.150 nan 0.000 0.490 284 V N 1.502 121.452 119.914 0.060 0.000 2.472 284 V HA 0.481 4.601 4.120 0.000 0.000 0.290 284 V C 0.344 176.490 176.094 0.087 0.000 1.037 284 V CA -0.202 62.131 62.300 0.055 0.000 0.908 284 V CB 1.682 33.533 31.823 0.046 0.000 0.985 284 V HN 0.944 nan 8.190 nan 0.000 0.454 285 T N 3.440 118.027 114.554 0.056 0.000 2.807 285 T HA 0.339 4.689 4.350 0.000 0.000 0.279 285 T C -0.094 174.606 174.700 0.000 0.000 0.993 285 T CA -0.309 61.839 62.100 0.081 0.000 0.970 285 T CB 0.954 69.835 68.868 0.022 0.000 0.950 285 T HN 0.756 nan 8.240 nan 0.000 0.441 286 c N 2.259 120.836 118.600 -0.038 0.000 2.656 286 c HA 0.691 5.261 4.570 0.000 0.000 0.391 286 c C 1.196 175.087 174.090 -0.333 0.000 1.300 286 c CA -0.364 55.824 56.329 -0.235 0.000 2.302 286 c CB 0.301 42.529 42.510 -0.470 0.000 2.655 286 c HN 0.892 nan 8.230 nan 0.000 0.656 287 T N 1.442 115.817 114.554 -0.299 0.000 2.916 287 T HA 0.482 4.832 4.350 0.000 0.000 0.305 287 T C -2.906 171.675 174.700 -0.198 0.000 1.119 287 T CA -0.975 60.967 62.100 -0.263 0.000 1.008 287 T CB 1.526 70.325 68.868 -0.115 0.000 1.129 287 T HN 0.375 nan 8.240 nan 0.000 0.480 288 P HA 0.154 nan 4.420 nan 0.000 0.266 288 P C -0.819 176.535 177.300 0.090 0.000 1.195 288 P CA -0.221 62.919 63.100 0.067 0.000 0.768 288 P CB 0.303 32.041 31.700 0.063 0.000 0.838 289 N N 4.387 123.178 118.700 0.151 0.000 2.430 289 N HA 0.114 4.854 4.740 0.000 0.000 0.265 289 N C -1.720 173.829 175.510 0.066 0.000 1.100 289 N CA -2.135 50.973 53.050 0.097 0.000 0.961 289 N CB 0.168 38.717 38.487 0.103 0.000 1.075 289 N HN 0.152 nan 8.380 nan 0.000 0.478 290 P HA -0.122 nan 4.420 nan 0.000 0.218 290 P C 0.868 178.187 177.300 0.031 0.000 1.148 290 P CA 1.067 64.187 63.100 0.033 0.000 0.822 290 P CB 0.322 32.036 31.700 0.024 0.000 0.784 291 Q N -0.937 118.882 119.800 0.033 0.000 2.364 291 Q HA -0.091 4.249 4.340 0.000 0.000 0.207 291 Q C 1.969 177.985 176.000 0.027 0.000 0.970 291 Q CA 0.935 56.755 55.803 0.029 0.000 0.888 291 Q CB -0.321 28.435 28.738 0.030 0.000 0.951 291 Q HN 0.352 nan 8.270 nan 0.000 0.469 292 R N 0.654 121.173 120.500 0.031 0.000 2.177 292 R HA -0.131 4.209 4.340 0.000 0.000 0.221 292 R C 0.387 176.692 176.300 0.008 0.000 1.110 292 R CA 1.088 57.200 56.100 0.020 0.000 0.875 292 R CB -0.075 30.244 30.300 0.031 0.000 0.810 292 R HN 0.180 nan 8.270 nan 0.000 0.437 293 N N -1.981 116.725 118.700 0.009 0.000 4.833 293 N HA -0.132 4.608 4.740 0.000 0.000 0.359 293 N C -1.045 174.458 175.510 -0.013 0.000 1.892 293 N CA 0.729 53.780 53.050 0.002 0.000 2.750 293 N CB -0.519 37.970 38.487 0.004 0.000 0.450 293 N HN 0.354 nan 8.380 nan 0.000 0.700 294 D N -0.357 120.036 120.400 -0.011 0.000 2.347 294 D HA -0.038 4.602 4.640 0.000 0.000 0.215 294 D C 1.347 177.632 176.300 -0.026 0.000 0.976 294 D CA 1.325 55.313 54.000 -0.020 0.000 0.884 294 D CB 0.043 40.835 40.800 -0.012 0.000 0.915 294 D HN 0.520 nan 8.370 nan 0.000 0.526 295 S N -0.171 115.520 115.700 -0.015 0.000 2.558 295 S HA 0.051 4.521 4.470 0.000 0.000 0.217 295 S C 0.727 175.315 174.600 -0.019 0.000 0.975 295 S CA -0.265 57.930 58.200 -0.008 0.000 0.912 295 S CB 0.296 63.503 63.200 0.011 0.000 0.776 295 S HN -0.122 nan 8.310 nan 0.000 0.526 296 V N 4.781 124.666 119.914 -0.047 0.000 2.357 296 V HA 0.466 4.586 4.120 0.000 0.000 0.284 296 V C -2.302 173.678 176.094 -0.189 0.000 1.018 296 V CA -2.230 60.013 62.300 -0.094 0.000 0.841 296 V CB 1.464 33.261 31.823 -0.044 0.000 0.991 296 V HN 0.283 nan 8.190 nan 0.000 0.437 297 P HA 0.145 nan 4.420 nan 0.000 0.271 297 P C 0.098 177.229 177.300 -0.280 0.000 1.216 297 P CA 0.130 63.012 63.100 -0.363 0.000 0.776 297 P CB 0.787 32.133 31.700 -0.590 0.000 0.881 298 T N 0.127 114.567 114.554 -0.190 0.000 2.816 298 T HA 0.100 4.450 4.350 0.000 0.000 0.282 298 T C 1.267 175.875 174.700 -0.154 0.000 0.993 298 T CA -0.697 61.317 62.100 -0.144 0.000 0.994 298 T CB 0.345 69.150 68.868 -0.105 0.000 1.025 298 T HN 0.196 nan 8.240 nan 0.000 0.529 299 L N 1.322 122.469 121.223 -0.126 0.000 2.083 299 L HA 0.136 4.476 4.340 0.000 0.000 0.209 299 L C 2.733 179.534 176.870 -0.114 0.000 1.083 299 L CA 2.272 57.043 54.840 -0.116 0.000 0.752 299 L CB -1.517 40.477 42.059 -0.108 0.000 0.899 299 L HN 0.928 nan 8.230 nan 0.000 0.433 300 A N -1.304 121.451 122.820 -0.108 0.000 1.969 300 A HA -0.228 4.092 4.320 0.000 0.000 0.218 300 A C 2.185 179.710 177.584 -0.098 0.000 1.169 300 A CA 1.685 53.664 52.037 -0.096 0.000 0.635 300 A CB -0.474 18.476 19.000 -0.082 0.000 0.810 300 A HN 0.654 nan 8.150 nan 0.000 0.445 301 Q N -1.069 118.665 119.800 -0.110 0.000 2.123 301 Q HA -0.024 4.316 4.340 0.000 0.000 0.199 301 Q C 2.153 178.073 176.000 -0.132 0.000 0.966 301 Q CA 1.399 57.132 55.803 -0.117 0.000 0.845 301 Q CB -0.216 28.443 28.738 -0.131 0.000 0.907 301 Q HN 0.693 nan 8.270 nan 0.000 0.439 302 M N -0.292 119.217 119.600 -0.152 0.000 2.175 302 M HA -0.129 4.351 4.480 0.000 0.000 0.264 302 M C 2.049 178.281 176.300 -0.114 0.000 1.063 302 M CA 1.241 56.460 55.300 -0.136 0.000 1.119 302 M CB -0.193 32.330 32.600 -0.129 0.000 1.377 302 M HN 0.170 nan 8.290 nan 0.000 0.415 303 T N 0.046 114.531 114.554 -0.115 0.000 2.708 303 T HA -0.147 4.203 4.350 0.000 0.000 0.266 303 T C 1.366 175.978 174.700 -0.147 0.000 1.037 303 T CA 1.404 63.430 62.100 -0.123 0.000 1.146 303 T CB -0.311 68.493 68.868 -0.107 0.000 0.865 303 T HN 0.291 nan 8.240 nan 0.000 0.435 304 D N 0.516 120.843 120.400 -0.123 0.000 2.117 304 D HA -0.043 4.597 4.640 0.000 0.000 0.198 304 D C 2.212 178.427 176.300 -0.142 0.000 0.982 304 D CA 0.977 54.904 54.000 -0.121 0.000 0.828 304 D CB -0.151 40.601 40.800 -0.081 0.000 0.967 304 D HN 0.145 nan 8.370 nan 0.000 0.464 305 K N 0.832 121.157 120.400 -0.126 0.000 2.057 305 K HA 0.003 4.323 4.320 0.000 0.000 0.207 305 K C 1.799 178.304 176.600 -0.158 0.000 1.049 305 K CA 1.401 57.617 56.287 -0.118 0.000 0.931 305 K CB -0.561 31.887 32.500 -0.086 0.000 0.714 305 K HN 0.017 nan 8.250 nan 0.000 0.440 306 A N 0.746 123.459 122.820 -0.178 0.000 1.877 306 A HA -0.135 4.185 4.320 0.000 0.000 0.216 306 A C 2.280 179.622 177.584 -0.403 0.000 1.186 306 A CA 1.846 53.741 52.037 -0.236 0.000 0.620 306 A CB -0.766 18.111 19.000 -0.204 0.000 0.822 306 A HN 0.341 nan 8.150 nan 0.000 0.443 307 I N -0.321 119.981 120.570 -0.447 0.000 2.208 307 I HA -0.308 3.862 4.170 0.000 0.000 0.245 307 I C 2.640 178.430 176.117 -0.545 0.000 1.097 307 I CA 1.961 62.852 61.300 -0.681 0.000 1.363 307 I CB -0.357 37.254 38.000 -0.648 0.000 1.051 307 I HN 0.615 nan 8.210 nan 0.000 0.413 308 E N 1.522 121.532 120.200 -0.317 0.000 2.077 308 E HA -0.227 4.123 4.350 0.000 0.000 0.193 308 E C 2.314 178.806 176.600 -0.180 0.000 0.989 308 E CA 1.337 57.626 56.400 -0.186 0.000 0.800 308 E CB -0.077 29.555 29.700 -0.113 0.000 0.746 308 E HN 0.498 nan 8.360 nan 0.000 0.452 309 L N 0.438 121.538 121.223 -0.204 0.000 2.072 309 L HA -0.111 4.229 4.340 0.000 0.000 0.205 309 L C 2.616 179.364 176.870 -0.203 0.000 1.079 309 L CA 0.640 55.383 54.840 -0.163 0.000 0.752 309 L CB -0.268 41.711 42.059 -0.132 0.000 0.906 309 L HN 0.184 nan 8.230 nan 0.000 0.436 310 L N -0.454 120.545 121.223 -0.374 0.000 2.240 310 L HA -0.088 4.252 4.340 0.000 0.000 0.211 310 L C 2.720 179.423 176.870 -0.278 0.000 1.106 310 L CA 1.029 55.613 54.840 -0.426 0.000 0.793 310 L CB -0.527 41.005 42.059 -0.878 0.000 0.927 310 L HN 0.337 nan 8.230 nan 0.000 0.446 311 S N -0.639 114.887 115.700 -0.289 0.000 2.507 311 S HA -0.148 4.322 4.470 0.000 0.000 0.235 311 S C 1.801 176.472 174.600 0.118 0.000 0.988 311 S CA 0.634 58.889 58.200 0.092 0.000 0.944 311 S CB -0.225 63.050 63.200 0.126 0.000 0.762 311 S HN 0.293 nan 8.310 nan 0.000 0.526 312 K N 1.669 122.087 120.400 0.030 0.000 2.365 312 K HA 0.133 4.453 4.320 0.000 0.000 0.199 312 K C 0.658 177.296 176.600 0.065 0.000 1.045 312 K CA 0.186 56.498 56.287 0.042 0.000 0.962 312 K CB -0.113 32.391 32.500 0.006 0.000 0.759 312 K HN 0.356 nan 8.250 nan 0.000 0.469 313 N N 1.519 120.274 118.700 0.092 0.000 2.401 313 N HA -0.048 4.692 4.740 0.000 0.000 0.255 313 N C 0.293 175.874 175.510 0.119 0.000 1.110 313 N CA 0.276 53.387 53.050 0.101 0.000 0.949 313 N CB 0.910 39.470 38.487 0.121 0.000 1.110 313 N HN 0.033 nan 8.380 nan 0.000 0.490 314 E N 3.202 123.453 120.200 0.085 0.000 2.160 314 E HA -0.208 4.142 4.350 0.000 0.000 0.195 314 E C 1.051 177.695 176.600 0.074 0.000 0.991 314 E CA 1.150 57.596 56.400 0.075 0.000 0.810 314 E CB 0.194 29.926 29.700 0.053 0.000 0.742 314 E HN 0.638 nan 8.360 nan 0.000 0.466 315 K N -0.340 120.103 120.400 0.072 0.000 2.228 315 K HA 0.010 4.330 4.320 0.000 0.000 0.202 315 K C 0.660 177.300 176.600 0.066 0.000 1.051 315 K CA 0.862 57.185 56.287 0.060 0.000 0.960 315 K CB 0.335 32.868 32.500 0.054 0.000 0.743 315 K HN 0.187 nan 8.250 nan 0.000 0.458 316 G N -0.480 108.384 108.800 0.108 0.000 2.353 316 G HA2 0.148 4.108 3.960 0.000 0.000 0.424 316 G HA3 0.148 4.108 3.960 0.000 0.000 0.424 316 G C -1.386 173.631 174.900 0.195 0.000 1.320 316 G CA -0.554 44.604 45.100 0.096 0.000 0.995 316 G HN 0.194 nan 8.290 nan 0.000 0.580 317 F N -1.916 118.082 119.950 0.082 0.000 2.662 317 F HA 0.880 5.407 4.527 0.000 0.000 0.312 317 F C -1.356 174.514 175.800 0.117 0.000 1.113 317 F CA -2.157 55.892 58.000 0.082 0.000 0.951 317 F CB 1.650 40.665 39.000 0.024 0.000 1.344 317 F HN 0.838 nan 8.300 nan 0.000 0.462 318 F N 3.464 123.590 119.950 0.294 0.000 2.507 318 F HA 0.807 5.334 4.527 0.000 0.000 0.325 318 F C -2.009 173.972 175.800 0.301 0.000 1.116 318 F CA -1.191 56.926 58.000 0.194 0.000 0.930 318 F CB 1.765 40.827 39.000 0.103 0.000 1.146 318 F HN 0.717 nan 8.300 nan 0.000 0.447 319 L N 6.134 126.914 121.223 -0.738 0.000 2.438 319 L HA 0.475 4.815 4.340 0.000 0.000 0.270 319 L C -1.490 174.964 176.870 -0.693 0.000 0.972 319 L CA -0.267 54.283 54.840 -0.483 0.000 0.831 319 L CB 1.954 43.959 42.059 -0.090 0.000 1.273 319 L HN 0.770 nan 8.230 nan 0.000 0.405 320 Q N 3.601 123.169 119.800 -0.388 0.000 2.312 320 Q HA 0.755 5.095 4.340 0.000 0.000 0.263 320 Q C -1.886 174.078 176.000 -0.062 0.000 0.995 320 Q CA -0.750 54.960 55.803 -0.155 0.000 0.853 320 Q CB 2.037 30.867 28.738 0.153 0.000 1.300 320 Q HN 0.629 nan 8.270 nan 0.000 0.448 321 V N 3.877 123.750 119.914 -0.069 0.000 2.483 321 V HA 0.367 4.487 4.120 0.000 0.000 0.297 321 V C -0.788 175.280 176.094 -0.043 0.000 1.027 321 V CA -0.665 61.601 62.300 -0.056 0.000 0.855 321 V CB 1.667 33.439 31.823 -0.085 0.000 0.995 321 V HN 0.818 nan 8.190 nan 0.000 0.424 322 E N 3.196 123.389 120.200 -0.012 0.000 2.176 322 E HA 0.571 4.921 4.350 0.000 0.000 0.267 322 E C 0.095 176.678 176.600 -0.028 0.000 0.893 322 E CA -0.629 55.767 56.400 -0.006 0.000 0.761 322 E CB 1.846 31.577 29.700 0.052 0.000 1.133 322 E HN 0.833 nan 8.360 nan 0.000 0.409 323 G N 3.081 111.846 108.800 -0.059 0.000 2.663 323 G HA2 0.365 4.325 3.960 0.000 0.000 0.320 323 G HA3 0.365 4.325 3.960 0.000 0.000 0.320 323 G C 0.546 175.421 174.900 -0.043 0.000 0.937 323 G CA 0.173 45.227 45.100 -0.076 0.000 1.332 323 G HN 0.563 nan 8.290 nan 0.000 0.461 324 A N 2.040 124.855 122.820 -0.009 0.000 2.021 324 A HA 0.151 4.471 4.320 0.000 0.000 0.216 324 A C 2.253 179.861 177.584 0.041 0.000 1.163 324 A CA 1.216 53.272 52.037 0.032 0.000 0.676 324 A CB 0.176 19.209 19.000 0.056 0.000 0.818 324 A HN 0.486 nan 8.150 nan 0.000 0.453 325 S N -0.355 115.350 115.700 0.009 0.000 2.575 325 S HA 0.195 4.665 4.470 0.000 0.000 0.215 325 S C 1.416 176.009 174.600 -0.012 0.000 0.966 325 S CA -0.111 58.099 58.200 0.016 0.000 0.911 325 S CB -0.395 62.808 63.200 0.006 0.000 0.780 325 S HN 0.529 nan 8.310 nan 0.000 0.514 326 I N 1.695 122.241 120.570 -0.040 0.000 2.142 326 I HA -0.243 3.927 4.170 0.000 0.000 0.240 326 I C 2.373 178.452 176.117 -0.063 0.000 1.078 326 I CA 1.686 62.945 61.300 -0.069 0.000 1.343 326 I CB -0.320 37.627 38.000 -0.088 0.000 1.046 326 I HN 0.285 nan 8.210 nan 0.000 0.405 327 D N 0.925 121.329 120.400 0.006 0.000 2.104 327 D HA -0.225 4.415 4.640 0.000 0.000 0.194 327 D C 2.146 178.514 176.300 0.114 0.000 0.994 327 D CA 1.618 55.666 54.000 0.079 0.000 0.830 327 D CB 0.086 41.058 40.800 0.287 0.000 0.959 327 D HN 0.185 nan 8.370 nan 0.000 0.452 328 K N -0.500 120.013 120.400 0.189 0.000 2.057 328 K HA -0.117 4.203 4.320 0.000 0.000 0.206 328 K C 2.360 179.041 176.600 0.134 0.000 1.050 328 K CA 0.939 57.375 56.287 0.249 0.000 0.935 328 K CB -0.041 32.556 32.500 0.162 0.000 0.715 328 K HN 0.247 nan 8.250 nan 0.000 0.439 329 Q N 0.857 120.675 119.800 0.030 0.000 2.172 329 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 329 Q C 1.676 177.627 176.000 -0.082 0.000 0.964 329 Q CA 1.092 56.883 55.803 -0.020 0.000 0.855 329 Q CB -0.170 28.552 28.738 -0.027 0.000 0.918 329 Q HN 0.335 nan 8.270 nan 0.000 0.444 330 D N 0.068 120.364 120.400 -0.174 0.000 2.144 330 D HA -0.155 4.485 4.640 0.000 0.000 0.200 330 D C 1.681 177.846 176.300 -0.225 0.000 0.978 330 D CA 0.840 54.672 54.000 -0.280 0.000 0.833 330 D CB 0.183 40.462 40.800 -0.869 0.000 0.961 330 D HN 0.315 nan 8.370 nan 0.000 0.470 331 H N -0.113 118.928 119.070 -0.049 0.000 2.387 331 H HA 0.010 4.566 4.556 0.000 0.000 0.299 331 H C 1.545 176.873 175.328 -0.000 0.000 1.090 331 H CA 1.283 57.416 56.048 0.141 0.000 1.332 331 H CB 0.004 29.874 29.762 0.180 0.000 1.386 331 H HN 0.127 nan 8.280 nan 0.000 0.516 332 A N 0.310 123.164 122.820 0.055 0.000 2.278 332 A HA 0.428 4.748 4.320 0.000 0.000 0.212 332 A C 1.392 178.855 177.584 -0.202 0.000 1.213 332 A CA 0.644 52.657 52.037 -0.039 0.000 0.840 332 A CB -0.320 18.670 19.000 -0.017 0.000 0.866 332 A HN 0.390 nan 8.150 nan 0.000 0.489 333 A N 0.117 122.671 122.820 -0.444 0.000 2.687 333 A HA -0.182 4.138 4.320 0.000 0.000 0.299 333 A C 0.169 177.349 177.584 -0.674 0.000 1.497 333 A CA 0.929 52.309 52.037 -1.095 0.000 0.751 333 A CB -2.244 16.329 19.000 -0.712 0.000 1.048 333 A HN 0.616 nan 8.150 nan 0.000 0.464 334 N N -0.398 118.070 118.700 -0.388 0.000 2.682 334 N HA 0.398 5.138 4.740 0.000 0.000 0.252 334 N C -1.963 173.533 175.510 -0.022 0.000 1.081 334 N CA -1.682 51.283 53.050 -0.141 0.000 0.844 334 N CB 1.273 39.713 38.487 -0.078 0.000 1.167 334 N HN 0.054 nan 8.380 nan 0.000 0.523 335 P HA -0.087 nan 4.420 nan 0.000 0.216 335 P C 1.232 178.549 177.300 0.027 0.000 1.153 335 P CA 1.096 64.261 63.100 0.109 0.000 0.858 335 P CB 0.426 32.200 31.700 0.123 0.000 0.789 336 c N -1.332 117.279 118.600 0.018 0.000 2.446 336 c HA 0.014 4.584 4.570 0.000 0.000 0.277 336 c C 2.958 177.129 174.090 0.135 0.000 1.275 336 c CA 1.439 57.815 56.329 0.078 0.000 1.727 336 c CB -1.945 40.608 42.510 0.070 0.000 2.010 336 c HN 0.299 nan 8.230 nan 0.000 0.486 337 G N -0.683 108.156 108.800 0.065 0.000 2.402 337 G HA2 -0.264 3.696 3.960 0.000 0.000 0.216 337 G HA3 -0.264 3.696 3.960 0.000 0.000 0.216 337 G C 1.590 176.468 174.900 -0.037 0.000 1.162 337 G CA 0.848 45.965 45.100 0.028 0.000 0.777 337 G HN 0.661 nan 8.290 nan 0.000 0.539 338 Q N -0.169 119.615 119.800 -0.026 0.000 2.050 338 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 338 Q C 2.574 178.521 176.000 -0.089 0.000 0.980 338 Q CA 1.124 56.898 55.803 -0.048 0.000 0.840 338 Q CB -0.192 28.548 28.738 0.003 0.000 0.898 338 Q HN 0.543 nan 8.270 nan 0.000 0.424 339 I N 0.198 120.726 120.570 -0.070 0.000 2.252 339 I HA -0.166 4.004 4.170 0.000 0.000 0.245 339 I C 2.325 178.219 176.117 -0.372 0.000 1.102 339 I CA 1.015 62.256 61.300 -0.098 0.000 1.385 339 I CB -0.525 37.478 38.000 0.005 0.000 1.064 339 I HN 0.354 nan 8.210 nan 0.000 0.414 340 G N 0.322 108.784 108.800 -0.564 0.000 2.422 340 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 340 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 340 G C 1.508 176.004 174.900 -0.674 0.000 1.146 340 G CA 0.507 44.891 45.100 -1.192 0.000 0.769 340 G HN 0.268 nan 8.290 nan 0.000 0.547 341 E N 0.351 120.324 120.200 -0.378 0.000 2.358 341 E HA -0.019 4.331 4.350 0.000 0.000 0.195 341 E C 2.590 179.028 176.600 -0.270 0.000 1.010 341 E CA 0.754 56.993 56.400 -0.269 0.000 0.856 341 E CB -0.315 29.287 29.700 -0.163 0.000 0.795 341 E HN 0.352 nan 8.360 nan 0.000 0.504 342 T N 0.467 114.850 114.554 -0.286 0.000 2.937 342 T HA -0.022 4.328 4.350 0.000 0.000 0.260 342 T C 2.124 176.575 174.700 -0.415 0.000 1.051 342 T CA 0.575 62.493 62.100 -0.304 0.000 1.141 342 T CB -0.022 68.717 68.868 -0.215 0.000 0.879 342 T HN -0.036 nan 8.240 nan 0.000 0.459 343 V N 2.051 121.743 119.914 -0.371 0.000 2.407 343 V HA -0.176 3.944 4.120 0.000 0.000 0.248 343 V C 2.415 178.334 176.094 -0.291 0.000 1.055 343 V CA 1.903 64.027 62.300 -0.293 0.000 1.049 343 V CB -0.579 31.066 31.823 -0.297 0.000 0.662 343 V HN 0.462 nan 8.190 nan 0.000 0.455 344 D N -0.085 120.127 120.400 -0.313 0.000 2.104 344 D HA -0.204 4.436 4.640 0.000 0.000 0.194 344 D C 1.967 178.136 176.300 -0.217 0.000 0.994 344 D CA 1.482 55.341 54.000 -0.236 0.000 0.830 344 D CB -0.179 40.484 40.800 -0.228 0.000 0.959 344 D HN 0.285 nan 8.370 nan 0.000 0.452 345 L N 0.580 121.653 121.223 -0.249 0.000 2.083 345 L HA -0.109 4.231 4.340 0.000 0.000 0.209 345 L C 1.732 178.441 176.870 -0.269 0.000 1.083 345 L CA 2.125 56.822 54.840 -0.237 0.000 0.752 345 L CB -0.915 40.997 42.059 -0.244 0.000 0.899 345 L HN 0.079 nan 8.230 nan 0.000 0.433 346 D N -0.845 119.333 120.400 -0.370 0.000 2.149 346 D HA -0.240 4.400 4.640 0.000 0.000 0.198 346 D C 1.920 178.092 176.300 -0.213 0.000 0.990 346 D CA 1.577 55.352 54.000 -0.375 0.000 0.839 346 D CB 0.003 40.456 40.800 -0.577 0.000 0.948 346 D HN 0.574 nan 8.370 nan 0.000 0.460 347 E N -0.169 119.930 120.200 -0.167 0.000 2.072 347 E HA -0.135 4.215 4.350 0.000 0.000 0.191 347 E C 2.183 178.720 176.600 -0.105 0.000 0.985 347 E CA 0.915 57.250 56.400 -0.108 0.000 0.801 347 E CB -0.171 29.476 29.700 -0.089 0.000 0.750 347 E HN 0.404 nan 8.360 nan 0.000 0.452 348 A N 1.001 123.747 122.820 -0.123 0.000 1.930 348 A HA -0.110 4.210 4.320 0.000 0.000 0.217 348 A C 2.480 180.004 177.584 -0.100 0.000 1.175 348 A CA 0.907 52.879 52.037 -0.108 0.000 0.627 348 A CB -0.500 18.431 19.000 -0.115 0.000 0.815 348 A HN 0.101 nan 8.150 nan 0.000 0.443 349 V N 0.027 119.866 119.914 -0.125 0.000 2.343 349 V HA -0.312 3.808 4.120 0.000 0.000 0.247 349 V C 2.628 178.668 176.094 -0.090 0.000 1.051 349 V CA 2.209 64.441 62.300 -0.115 0.000 1.036 349 V CB -0.872 30.859 31.823 -0.154 0.000 0.654 349 V HN 0.636 nan 8.190 nan 0.000 0.451 350 Q N -0.598 119.145 119.800 -0.095 0.000 2.096 350 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 350 Q C 2.550 178.527 176.000 -0.039 0.000 0.982 350 Q CA 1.310 57.070 55.803 -0.071 0.000 0.850 350 Q CB -0.220 28.481 28.738 -0.062 0.000 0.901 350 Q HN 0.468 nan 8.270 nan 0.000 0.422 351 R N 0.246 120.725 120.500 -0.034 0.000 2.081 351 R HA -0.063 4.277 4.340 0.000 0.000 0.235 351 R C 2.115 178.440 176.300 0.042 0.000 1.131 351 R CA 1.319 57.416 56.100 -0.004 0.000 0.960 351 R CB -0.963 29.320 30.300 -0.029 0.000 0.856 351 R HN 0.283 nan 8.270 nan 0.000 0.436 352 A N 1.041 123.873 122.820 0.021 0.000 1.902 352 A HA -0.080 4.240 4.320 0.000 0.000 0.217 352 A C 2.381 180.040 177.584 0.126 0.000 1.181 352 A CA 1.081 53.168 52.037 0.084 0.000 0.623 352 A CB -0.510 18.507 19.000 0.030 0.000 0.818 352 A HN 0.196 nan 8.150 nan 0.000 0.443 353 L N -1.003 120.233 121.223 0.021 0.000 2.156 353 L HA -0.146 4.194 4.340 0.000 0.000 0.208 353 L C 2.530 179.368 176.870 -0.053 0.000 1.095 353 L CA 1.262 56.064 54.840 -0.063 0.000 0.770 353 L CB -0.495 41.463 42.059 -0.169 0.000 0.914 353 L HN 0.457 nan 8.230 nan 0.000 0.439 354 E N -0.184 120.017 120.200 0.002 0.000 2.051 354 E HA -0.256 4.094 4.350 0.000 0.000 0.192 354 E C 1.970 178.607 176.600 0.061 0.000 0.991 354 E CA 1.470 57.878 56.400 0.014 0.000 0.799 354 E CB -0.153 29.565 29.700 0.030 0.000 0.748 354 E HN 0.362 nan 8.360 nan 0.000 0.449 355 F N 1.403 121.356 119.950 0.006 0.000 2.102 355 F HA -0.176 4.351 4.527 0.000 0.000 0.298 355 F C 2.150 177.989 175.800 0.065 0.000 1.105 355 F CA 1.562 59.587 58.000 0.041 0.000 1.239 355 F CB -0.424 38.616 39.000 0.067 0.000 0.991 355 F HN -0.044 nan 8.300 nan 0.000 0.474 356 A N 0.339 123.183 122.820 0.040 0.000 1.933 356 A HA -0.233 4.087 4.320 0.000 0.000 0.218 356 A C 2.335 179.935 177.584 0.026 0.000 1.175 356 A CA 1.847 53.890 52.037 0.010 0.000 0.628 356 A CB -0.895 18.279 19.000 0.289 0.000 0.814 356 A HN 0.518 nan 8.150 nan 0.000 0.444 357 K N -0.130 120.276 120.400 0.010 0.000 2.148 357 K HA -0.138 4.182 4.320 0.000 0.000 0.204 357 K C 2.102 178.681 176.600 -0.035 0.000 1.050 357 K CA 1.625 57.933 56.287 0.034 0.000 0.942 357 K CB -0.153 32.300 32.500 -0.077 0.000 0.724 357 K HN 0.458 nan 8.250 nan 0.000 0.446 358 K N 0.516 120.846 120.400 -0.117 0.000 2.076 358 K HA -0.120 4.200 4.320 0.000 0.000 0.204 358 K C 2.040 178.524 176.600 -0.193 0.000 1.051 358 K CA 1.033 57.241 56.287 -0.132 0.000 0.949 358 K CB 0.085 32.511 32.500 -0.123 0.000 0.726 358 K HN 0.069 nan 8.250 nan 0.000 0.443 359 E N 0.061 120.039 120.200 -0.369 0.000 2.152 359 E HA -0.105 4.245 4.350 0.000 0.000 0.192 359 E C 1.143 177.628 176.600 -0.192 0.000 0.983 359 E CA 1.275 57.453 56.400 -0.370 0.000 0.818 359 E CB 0.139 29.375 29.700 -0.773 0.000 0.758 359 E HN 0.564 nan 8.360 nan 0.000 0.467 360 G N 1.011 109.725 108.800 -0.143 0.000 2.212 360 G HA2 -0.264 3.696 3.960 0.000 0.000 0.266 360 G HA3 -0.264 3.696 3.960 0.000 0.000 0.266 360 G C 0.652 175.495 174.900 -0.094 0.000 0.978 360 G CA 0.571 45.621 45.100 -0.083 0.000 0.632 360 G HN 0.343 nan 8.290 nan 0.000 0.537 361 N N 0.560 119.200 118.700 -0.100 0.000 2.433 361 N HA 0.185 4.925 4.740 0.000 0.000 0.270 361 N C -0.595 174.866 175.510 -0.081 0.000 1.354 361 N CA 0.237 53.237 53.050 -0.084 0.000 0.889 361 N CB 1.153 39.603 38.487 -0.061 0.000 1.285 361 N HN 0.270 nan 8.380 nan 0.000 0.503 362 T N 1.466 115.974 114.554 -0.076 0.000 2.792 362 T HA 0.339 4.689 4.350 0.000 0.000 0.280 362 T C -0.389 174.294 174.700 -0.028 0.000 0.990 362 T CA -0.446 61.633 62.100 -0.035 0.000 0.960 362 T CB 1.938 70.843 68.868 0.062 0.000 0.939 362 T HN 0.030 nan 8.240 nan 0.000 0.439 363 L N 5.452 126.657 121.223 -0.031 0.000 2.275 363 L HA 0.694 5.034 4.340 0.000 0.000 0.288 363 L C -0.933 175.954 176.870 0.028 0.000 1.046 363 L CA -0.280 54.547 54.840 -0.023 0.000 0.805 363 L CB 0.760 42.815 42.059 -0.007 0.000 1.193 363 L HN 0.407 nan 8.230 nan 0.000 0.426 364 V N 6.873 126.836 119.914 0.082 0.000 2.459 364 V HA 0.539 4.659 4.120 0.000 0.000 0.295 364 V C 0.021 176.138 176.094 0.038 0.000 1.029 364 V CA -0.386 61.963 62.300 0.081 0.000 0.874 364 V CB 1.614 33.530 31.823 0.154 0.000 0.985 364 V HN 0.677 nan 8.190 nan 0.000 0.438 365 I N 4.427 124.984 120.570 -0.022 0.000 2.545 365 I HA 0.597 4.767 4.170 0.000 0.000 0.292 365 I C -0.930 175.118 176.117 -0.115 0.000 1.040 365 I CA -0.839 60.423 61.300 -0.064 0.000 1.068 365 I CB 2.384 40.336 38.000 -0.080 0.000 1.251 365 I HN 0.254 nan 8.210 nan 0.000 0.424 366 V N 4.583 124.417 119.914 -0.134 0.000 2.531 366 V HA 0.722 4.842 4.120 0.000 0.000 0.301 366 V C -0.182 175.782 176.094 -0.216 0.000 1.034 366 V CA -0.171 62.028 62.300 -0.168 0.000 0.865 366 V CB 1.866 33.606 31.823 -0.138 0.000 0.995 366 V HN 0.920 nan 8.190 nan 0.000 0.424 367 T N 2.955 117.353 114.554 -0.260 0.000 2.647 367 T HA 0.842 5.192 4.350 0.000 0.000 0.302 367 T C -1.479 173.075 174.700 -0.243 0.000 1.389 367 T CA 0.403 62.328 62.100 -0.292 0.000 1.037 367 T CB 1.707 70.285 68.868 -0.484 0.000 1.755 367 T HN 1.129 nan 8.240 nan 0.000 0.467 368 A N 0.375 123.086 122.820 -0.181 0.000 2.479 368 A HA 0.681 5.001 4.320 0.000 0.000 0.296 368 A C 0.406 177.952 177.584 -0.064 0.000 1.121 368 A CA 0.148 52.089 52.037 -0.160 0.000 0.743 368 A CB 1.282 20.181 19.000 -0.168 0.000 1.323 368 A HN 0.868 nan 8.150 nan 0.000 0.415 369 D N -0.469 119.848 120.400 -0.139 0.000 2.234 369 D HA 0.106 4.746 4.640 0.000 0.000 0.205 369 D C 0.445 176.580 176.300 -0.274 0.000 0.962 369 D CA 1.905 55.938 54.000 0.055 0.000 0.855 369 D CB -0.280 40.654 40.800 0.224 0.000 0.951 369 D HN 0.812 nan 8.370 nan 0.000 0.500 370 H N -2.723 116.143 119.070 -0.340 0.000 2.904 370 H HA 0.700 5.256 4.556 0.000 0.000 0.290 370 H C -1.251 173.834 175.328 -0.406 0.000 1.437 370 H CA -0.853 54.701 56.048 -0.824 0.000 1.147 370 H CB 0.634 30.055 29.762 -0.568 0.000 1.824 370 H HN 0.074 nan 8.280 nan 0.000 0.505 371 A N 0.143 122.911 122.820 -0.086 0.000 2.274 371 A HA 0.617 4.937 4.320 0.000 0.000 0.297 371 A C -0.456 177.232 177.584 0.173 0.000 1.191 371 A CA -0.077 52.011 52.037 0.085 0.000 0.889 371 A CB 0.570 19.679 19.000 0.181 0.000 1.294 371 A HN 0.811 nan 8.150 nan 0.000 0.506 372 H N -2.908 116.221 119.070 0.098 0.000 3.448 372 H HA 0.627 5.183 4.556 0.000 0.000 0.311 372 H C 0.956 176.339 175.328 0.092 0.000 1.666 372 H CA 0.233 56.345 56.048 0.106 0.000 1.221 372 H CB 1.448 31.238 29.762 0.047 0.000 1.749 372 H HN 0.591 nan 8.280 nan 0.000 0.659 373 A N 0.228 123.382 122.820 0.557 0.000 1.935 373 A HA 0.040 4.360 4.320 0.000 0.000 0.214 373 A C 0.854 178.474 177.584 0.060 0.000 1.178 373 A CA 0.919 53.137 52.037 0.303 0.000 0.640 373 A CB -0.662 18.597 19.000 0.433 0.000 0.825 373 A HN 0.541 nan 8.150 nan 0.000 0.447 374 S N 0.356 116.015 115.700 -0.069 0.000 2.552 374 S HA 0.302 4.772 4.470 0.000 0.000 0.289 374 S C -0.292 174.167 174.600 -0.234 0.000 1.304 374 S CA -0.125 57.817 58.200 -0.430 0.000 1.063 374 S CB 0.326 63.272 63.200 -0.424 0.000 0.848 374 S HN 0.504 nan 8.310 nan 0.000 0.499 375 Q N 1.935 121.571 119.800 -0.274 0.000 2.372 375 Q HA 0.527 4.867 4.340 0.000 0.000 0.273 375 Q C -0.990 174.945 176.000 -0.108 0.000 1.078 375 Q CA -0.659 55.070 55.803 -0.123 0.000 0.806 375 Q CB 2.239 30.937 28.738 -0.067 0.000 1.332 375 Q HN 0.752 nan 8.270 nan 0.000 0.435 376 I N 2.696 123.238 120.570 -0.048 0.000 2.325 376 I HA 0.318 4.488 4.170 0.000 0.000 0.291 376 I C -0.016 176.095 176.117 -0.009 0.000 1.019 376 I CA -0.633 60.655 61.300 -0.020 0.000 1.302 376 I CB 0.870 38.873 38.000 0.004 0.000 1.401 376 I HN 0.327 nan 8.210 nan 0.000 0.485 377 V N 3.077 122.988 119.914 -0.004 0.000 3.126 377 V HA 0.851 4.971 4.120 0.000 0.000 0.314 377 V C 0.246 176.344 176.094 0.007 0.000 1.138 377 V CA -1.144 61.157 62.300 0.002 0.000 1.034 377 V CB 1.519 33.344 31.823 0.002 0.000 1.075 377 V HN 0.742 nan 8.190 nan 0.000 0.442 378 A N 1.399 124.222 122.820 0.006 0.000 2.531 378 A HA 0.476 4.796 4.320 0.000 0.000 0.236 378 A C -1.329 176.257 177.584 0.003 0.000 1.062 378 A CA -0.387 51.652 52.037 0.004 0.000 0.760 378 A CB -0.503 18.497 19.000 0.001 0.000 0.995 378 A HN 0.854 nan 8.150 nan 0.000 0.501 379 P HA -0.139 nan 4.420 nan 0.000 0.219 379 P C 0.471 177.766 177.300 -0.008 0.000 1.146 379 P CA 1.654 64.756 63.100 0.003 0.000 0.808 379 P CB 0.093 31.795 31.700 0.003 0.000 0.779 380 D N -2.612 117.780 120.400 -0.014 0.000 2.358 380 D HA -0.003 4.637 4.640 0.000 0.000 0.224 380 D C -0.116 176.161 176.300 -0.038 0.000 1.123 380 D CA 0.077 54.060 54.000 -0.029 0.000 0.833 380 D CB -1.207 39.578 40.800 -0.026 0.000 0.946 380 D HN -0.042 nan 8.370 nan 0.000 0.505 381 T N 0.981 115.520 114.554 -0.024 0.000 2.934 381 T HA 0.025 4.375 4.350 0.000 0.000 0.306 381 T C 0.142 174.815 174.700 -0.045 0.000 1.042 381 T CA 0.137 62.225 62.100 -0.020 0.000 1.145 381 T CB 0.938 69.806 68.868 0.001 0.000 0.982 381 T HN 0.103 nan 8.240 nan 0.000 0.544 382 K N 1.971 122.344 120.400 -0.045 0.000 2.527 382 K HA 0.589 4.909 4.320 0.000 0.000 0.240 382 K C -0.689 175.937 176.600 0.043 0.000 0.989 382 K CA -0.480 55.754 56.287 -0.088 0.000 0.985 382 K CB 0.455 32.861 32.500 -0.157 0.000 1.221 382 K HN 0.690 nan 8.250 nan 0.000 0.458 383 A N 3.530 126.411 122.820 0.101 0.000 2.311 383 A HA 0.573 4.893 4.320 0.000 0.000 0.334 383 A C -1.908 175.790 177.584 0.190 0.000 1.139 383 A CA -1.395 50.717 52.037 0.126 0.000 0.830 383 A CB 0.602 19.660 19.000 0.095 0.000 1.234 383 A HN 0.661 nan 8.150 nan 0.000 0.483 384 P HA 0.075 nan 4.420 nan 0.000 0.236 384 P C 0.884 178.349 177.300 0.274 0.000 1.177 384 P CA 1.179 64.440 63.100 0.268 0.000 0.773 384 P CB 0.383 32.183 31.700 0.167 0.000 0.878 385 G N 0.451 109.378 108.800 0.212 0.000 3.075 385 G HA2 0.532 4.492 3.960 0.000 0.000 0.156 385 G HA3 0.532 4.492 3.960 0.000 0.000 0.156 385 G C -0.690 174.343 174.900 0.221 0.000 1.403 385 G CA -0.544 44.679 45.100 0.204 0.000 1.033 385 G HN 0.048 nan 8.290 nan 0.000 0.589 386 L N 1.133 122.483 121.223 0.213 0.000 2.307 386 L HA 0.573 4.913 4.340 0.000 0.000 0.284 386 L C 0.115 177.128 176.870 0.237 0.000 1.023 386 L CA -0.667 54.292 54.840 0.198 0.000 0.810 386 L CB 1.934 44.084 42.059 0.152 0.000 1.231 386 L HN 0.687 nan 8.230 nan 0.000 0.423 387 T N -0.037 114.618 114.554 0.168 0.000 2.901 387 T HA 0.658 5.008 4.350 0.000 0.000 0.293 387 T C -0.929 173.851 174.700 0.132 0.000 1.084 387 T CA -0.842 61.353 62.100 0.159 0.000 1.008 387 T CB 2.610 71.535 68.868 0.095 0.000 1.170 387 T HN 0.620 nan 8.240 nan 0.000 0.509 388 Q N -0.139 119.737 119.800 0.126 0.000 2.386 388 Q HA 0.615 4.955 4.340 0.000 0.000 0.274 388 Q C -1.901 174.151 176.000 0.086 0.000 1.011 388 Q CA -0.956 54.908 55.803 0.101 0.000 0.867 388 Q CB 2.147 30.955 28.738 0.116 0.000 1.409 388 Q HN 1.177 nan 8.270 nan 0.000 0.395 389 A N 3.462 126.324 122.820 0.070 0.000 2.306 389 A HA 0.781 5.101 4.320 0.000 0.000 0.314 389 A C -1.281 176.356 177.584 0.088 0.000 1.164 389 A CA -0.396 51.682 52.037 0.069 0.000 0.822 389 A CB 0.542 19.572 19.000 0.048 0.000 1.130 389 A HN 0.613 nan 8.150 nan 0.000 0.496 390 L N 1.763 123.057 121.223 0.118 0.000 2.381 390 L HA 0.353 4.693 4.340 0.000 0.000 0.268 390 L C -0.309 176.671 176.870 0.183 0.000 0.997 390 L CA -0.388 54.564 54.840 0.187 0.000 0.818 390 L CB 2.276 44.498 42.059 0.271 0.000 1.310 390 L HN 0.772 nan 8.230 nan 0.000 0.416 391 N N 0.830 119.636 118.700 0.178 0.000 2.415 391 N HA 0.316 5.056 4.740 0.000 0.000 0.246 391 N C -0.210 175.248 175.510 -0.085 0.000 1.078 391 N CA -0.356 52.724 53.050 0.050 0.000 0.942 391 N CB 0.937 39.437 38.487 0.020 0.000 1.140 391 N HN 0.685 nan 8.380 nan 0.000 0.501 392 T N -1.251 113.214 114.554 -0.149 0.000 2.824 392 T HA 0.145 4.495 4.350 0.000 0.000 0.277 392 T C 1.253 175.742 174.700 -0.352 0.000 0.975 392 T CA -0.684 61.186 62.100 -0.383 0.000 0.966 392 T CB 1.328 70.089 68.868 -0.179 0.000 1.054 392 T HN 0.393 nan 8.240 nan 0.000 0.533 393 K N -0.068 120.099 120.400 -0.389 0.000 2.211 393 K HA -0.165 4.155 4.320 0.000 0.000 0.204 393 K C 1.053 177.566 176.600 -0.144 0.000 1.047 393 K CA 1.673 57.817 56.287 -0.237 0.000 0.935 393 K CB -0.306 32.083 32.500 -0.184 0.000 0.728 393 K HN 0.573 nan 8.250 nan 0.000 0.452 394 D N -0.349 119.978 120.400 -0.122 0.000 2.363 394 D HA -0.014 4.626 4.640 0.000 0.000 0.220 394 D C 0.856 177.115 176.300 -0.068 0.000 0.994 394 D CA 1.102 55.054 54.000 -0.079 0.000 0.890 394 D CB 0.248 41.013 40.800 -0.059 0.000 0.906 394 D HN 0.512 nan 8.370 nan 0.000 0.530 395 G N 0.583 109.334 108.800 -0.081 0.000 2.176 395 G HA2 -0.101 3.859 3.960 0.000 0.000 0.252 395 G HA3 -0.101 3.859 3.960 0.000 0.000 0.252 395 G C 0.232 175.107 174.900 -0.042 0.000 1.024 395 G CA 0.323 45.387 45.100 -0.060 0.000 0.755 395 G HN 0.648 nan 8.290 nan 0.000 0.507 396 A N -1.369 121.426 122.820 -0.042 0.000 2.479 396 A HA 0.899 5.219 4.320 0.000 0.000 0.296 396 A C -0.157 177.423 177.584 -0.008 0.000 1.121 396 A CA -0.289 51.735 52.037 -0.021 0.000 0.743 396 A CB 1.939 20.929 19.000 -0.018 0.000 1.323 396 A HN 1.187 nan 8.150 nan 0.000 0.415 397 V N 1.815 121.733 119.914 0.007 0.000 2.498 397 V HA 0.452 4.572 4.120 0.000 0.000 0.279 397 V C 0.193 176.309 176.094 0.036 0.000 1.048 397 V CA 0.019 62.335 62.300 0.027 0.000 0.967 397 V CB 1.149 32.986 31.823 0.024 0.000 0.988 397 V HN 0.883 nan 8.190 nan 0.000 0.473 398 M N 5.678 125.316 119.600 0.064 0.000 2.383 398 M HA 0.649 5.129 4.480 0.000 0.000 0.325 398 M C -1.601 174.742 176.300 0.072 0.000 1.092 398 M CA -0.472 54.869 55.300 0.068 0.000 0.961 398 M CB 1.893 34.551 32.600 0.097 0.000 1.672 398 M HN 0.413 nan 8.290 nan 0.000 0.438 399 V N 5.964 125.908 119.914 0.050 0.000 2.459 399 V HA 0.502 4.622 4.120 0.000 0.000 0.295 399 V C -0.297 175.817 176.094 0.033 0.000 1.029 399 V CA -0.507 61.821 62.300 0.047 0.000 0.874 399 V CB 1.820 33.662 31.823 0.032 0.000 0.985 399 V HN 0.948 nan 8.190 nan 0.000 0.438 400 M N 3.372 122.996 119.600 0.041 0.000 2.436 400 M HA 0.536 5.016 4.480 0.000 0.000 0.331 400 M C -0.275 176.006 176.300 -0.031 0.000 1.135 400 M CA -0.154 55.130 55.300 -0.025 0.000 0.987 400 M CB 2.128 34.723 32.600 -0.008 0.000 1.687 400 M HN 0.632 nan 8.290 nan 0.000 0.445 401 S N 1.823 117.421 115.700 -0.170 0.000 2.521 401 S HA 0.668 5.138 4.470 0.000 0.000 0.295 401 S C -1.872 172.560 174.600 -0.281 0.000 1.098 401 S CA -0.510 57.638 58.200 -0.087 0.000 0.999 401 S CB 0.792 63.977 63.200 -0.026 0.000 1.034 401 S HN 0.532 nan 8.310 nan 0.000 0.483 402 Y N 2.230 122.571 120.300 0.068 0.000 2.447 402 Y HA 0.523 5.073 4.550 0.000 0.000 0.325 402 Y C 0.978 176.929 175.900 0.086 0.000 0.976 402 Y CA -0.726 57.421 58.100 0.079 0.000 1.280 402 Y CB 1.864 40.368 38.460 0.074 0.000 1.104 402 Y HN 0.836 nan 8.280 nan 0.000 0.486 403 G N 1.542 110.445 108.800 0.171 0.000 4.100 403 G HA2 0.003 3.963 3.960 0.000 0.000 0.294 403 G HA3 0.003 3.963 3.960 0.000 0.000 0.294 403 G C 0.176 175.149 174.900 0.121 0.000 1.040 403 G CA -0.400 44.783 45.100 0.139 0.000 0.829 403 G HN 0.583 nan 8.290 nan 0.000 0.505 404 N N -0.879 117.904 118.700 0.139 0.000 2.200 404 N HA 0.225 4.965 4.740 0.000 0.000 0.224 404 N C -0.220 175.353 175.510 0.105 0.000 1.179 404 N CA -0.415 52.703 53.050 0.114 0.000 0.877 404 N CB 0.988 39.543 38.487 0.114 0.000 1.072 404 N HN -0.006 nan 8.380 nan 0.000 0.519 405 S N -0.566 115.200 115.700 0.110 0.000 2.562 405 S HA 0.274 4.744 4.470 0.000 0.000 0.274 405 S C -0.433 174.208 174.600 0.070 0.000 1.160 405 S CA -0.554 57.697 58.200 0.085 0.000 0.933 405 S CB 1.111 64.368 63.200 0.095 0.000 1.100 405 S HN 0.194 nan 8.310 nan 0.000 0.468 406 E N 1.742 121.969 120.200 0.045 0.000 2.447 406 E HA 0.076 4.426 4.350 0.000 0.000 0.195 406 E C 0.026 176.637 176.600 0.018 0.000 1.028 406 E CA 0.213 56.629 56.400 0.026 0.000 0.876 406 E CB 0.369 30.075 29.700 0.010 0.000 0.885 406 E HN 0.672 nan 8.360 nan 0.000 0.500 407 E N 0.880 121.094 120.200 0.024 0.000 2.376 407 E HA 0.006 4.356 4.350 0.000 0.000 0.254 407 E C 0.127 176.739 176.600 0.020 0.000 1.213 407 E CA -0.337 56.072 56.400 0.015 0.000 0.945 407 E CB 0.465 30.172 29.700 0.013 0.000 1.057 407 E HN -0.095 nan 8.360 nan 0.000 0.479 408 D N -0.228 120.177 120.400 0.008 0.000 2.263 408 D HA -0.065 4.575 4.640 0.000 0.000 0.208 408 D C 0.212 176.528 176.300 0.026 0.000 0.971 408 D CA 1.026 55.031 54.000 0.009 0.000 0.867 408 D CB 0.136 40.933 40.800 -0.006 0.000 0.929 408 D HN 0.118 nan 8.370 nan 0.000 0.492 409 S N 0.109 115.834 115.700 0.041 0.000 2.473 409 S HA 0.220 4.690 4.470 0.000 0.000 0.307 409 S C -0.368 174.346 174.600 0.189 0.000 1.094 409 S CA -0.936 57.325 58.200 0.103 0.000 1.070 409 S CB 0.985 64.198 63.200 0.021 0.000 1.019 409 S HN -0.150 nan 8.310 nan 0.000 0.480 410 Q N 2.538 122.502 119.800 0.275 0.000 2.454 410 Q HA 0.252 4.592 4.340 0.000 0.000 0.247 410 Q C -0.003 176.223 176.000 0.377 0.000 1.028 410 Q CA 0.171 56.156 55.803 0.303 0.000 0.910 410 Q CB 0.439 29.384 28.738 0.345 0.000 1.276 410 Q HN 0.678 nan 8.270 nan 0.000 0.489 411 E N 0.889 121.231 120.200 0.236 0.000 2.214 411 E HA 0.226 4.576 4.350 0.000 0.000 0.274 411 E C -0.344 176.249 176.600 -0.011 0.000 0.977 411 E CA -0.462 56.001 56.400 0.105 0.000 0.827 411 E CB 0.866 30.608 29.700 0.070 0.000 1.130 411 E HN 0.479 nan 8.360 nan 0.000 0.394 412 H N 0.422 119.324 119.070 -0.280 0.000 2.822 412 H HA 0.091 4.647 4.556 0.000 0.000 0.373 412 H C 0.506 175.770 175.328 -0.106 0.000 1.223 412 H CA 0.165 55.972 56.048 -0.402 0.000 1.436 412 H CB 0.704 30.211 29.762 -0.425 0.000 1.439 412 H HN 0.458 nan 8.280 nan 0.000 0.618 413 T N -1.663 112.967 114.554 0.126 0.000 2.916 413 T HA 0.380 4.730 4.350 0.000 0.000 0.292 413 T C 1.074 175.924 174.700 0.249 0.000 1.064 413 T CA -0.555 61.643 62.100 0.163 0.000 1.011 413 T CB 1.721 70.676 68.868 0.145 0.000 1.152 413 T HN 0.617 nan 8.240 nan 0.000 0.510 414 G N 0.155 109.101 108.800 0.242 0.000 3.042 414 G HA2 0.219 4.179 3.960 0.000 0.000 0.212 414 G HA3 0.219 4.179 3.960 0.000 0.000 0.212 414 G C 0.592 175.645 174.900 0.254 0.000 1.166 414 G CA -0.052 45.230 45.100 0.303 0.000 0.767 414 G HN 0.870 nan 8.290 nan 0.000 0.546 415 S N 0.847 116.689 115.700 0.237 0.000 2.552 415 S HA 0.150 4.620 4.470 0.000 0.000 0.289 415 S C 1.012 175.760 174.600 0.247 0.000 1.304 415 S CA -0.468 57.843 58.200 0.184 0.000 1.063 415 S CB 0.306 63.604 63.200 0.164 0.000 0.848 415 S HN 0.630 nan 8.310 nan 0.000 0.499 416 Q N 2.911 122.793 119.800 0.137 0.000 2.479 416 Q HA 0.379 4.719 4.340 0.000 0.000 0.267 416 Q C -0.373 175.783 176.000 0.260 0.000 1.071 416 Q CA -0.254 55.654 55.803 0.174 0.000 0.935 416 Q CB 0.101 28.916 28.738 0.128 0.000 1.295 416 Q HN 0.579 nan 8.270 nan 0.000 0.476 417 L N -2.668 118.747 121.223 0.321 0.000 2.600 417 L HA 0.569 4.909 4.340 0.000 0.000 0.257 417 L C -0.554 176.387 176.870 0.119 0.000 1.048 417 L CA -1.405 53.562 54.840 0.211 0.000 0.869 417 L CB 1.575 43.761 42.059 0.212 0.000 1.482 417 L HN 0.750 nan 8.230 nan 0.000 0.408 418 R N 1.035 121.553 120.500 0.031 0.000 2.538 418 R HA 0.475 4.815 4.340 0.000 0.000 0.282 418 R C -0.984 175.204 176.300 -0.187 0.000 1.009 418 R CA 0.179 56.251 56.100 -0.047 0.000 1.063 418 R CB 0.215 30.498 30.300 -0.029 0.000 0.945 418 R HN 0.842 nan 8.270 nan 0.000 0.414 419 I N 3.141 123.570 120.570 -0.236 0.000 2.582 419 I HA 0.610 4.780 4.170 0.000 0.000 0.292 419 I C -1.454 174.558 176.117 -0.175 0.000 1.066 419 I CA -0.488 60.600 61.300 -0.353 0.000 1.053 419 I CB 2.003 39.626 38.000 -0.629 0.000 1.241 419 I HN 0.824 nan 8.210 nan 0.000 0.421 420 A N 5.549 128.282 122.820 -0.145 0.000 2.498 420 A HA 1.011 5.331 4.320 0.000 0.000 0.298 420 A C -1.358 176.199 177.584 -0.046 0.000 1.075 420 A CA -0.181 51.817 52.037 -0.065 0.000 0.714 420 A CB 1.807 20.782 19.000 -0.042 0.000 1.299 420 A HN 1.169 nan 8.150 nan 0.000 0.407 421 A N -0.021 122.803 122.820 0.005 0.000 2.609 421 A HA 0.802 5.122 4.320 0.000 0.000 0.291 421 A C -1.817 175.832 177.584 0.109 0.000 1.096 421 A CA -0.406 51.651 52.037 0.034 0.000 0.684 421 A CB 1.224 20.227 19.000 0.005 0.000 1.282 421 A HN 2.048 nan 8.150 nan 0.000 0.412 422 Y N 0.072 120.361 120.300 -0.017 0.000 2.441 422 Y HA 0.593 5.143 4.550 0.000 0.000 0.334 422 Y C 0.128 176.020 175.900 -0.013 0.000 1.061 422 Y CA 0.500 58.593 58.100 -0.012 0.000 1.032 422 Y CB 1.569 40.024 38.460 -0.009 0.000 1.266 422 Y HN 2.428 nan 8.280 nan 0.000 0.441 423 G N 4.312 112.548 108.800 -0.940 0.000 2.422 423 G HA2 -0.054 3.906 3.960 0.000 0.000 0.607 423 G HA3 -0.054 3.906 3.960 0.000 0.000 0.607 423 G C -3.224 171.468 174.900 -0.346 0.000 1.270 423 G CA -1.050 43.614 45.100 -0.727 0.000 0.992 423 G HN 0.543 nan 8.290 nan 0.000 0.499 424 P HA 0.248 nan 4.420 nan 0.000 0.262 424 P C 0.338 177.586 177.300 -0.087 0.000 1.182 424 P CA 0.971 63.948 63.100 -0.205 0.000 0.761 424 P CB 0.019 31.651 31.700 -0.114 0.000 0.795 425 H N 0.889 119.910 119.070 -0.081 0.000 3.211 425 H HA -0.223 4.333 4.556 0.000 0.000 0.240 425 H C 1.319 176.619 175.328 -0.046 0.000 1.148 425 H CA 0.942 56.959 56.048 -0.052 0.000 1.160 425 H CB -1.805 27.934 29.762 -0.038 0.000 1.232 425 H HN 0.570 nan 8.280 nan 0.000 0.321 426 A N 0.766 123.584 122.820 -0.003 0.000 2.125 426 A HA 0.124 4.444 4.320 0.000 0.000 0.219 426 A C 2.536 180.126 177.584 0.009 0.000 1.156 426 A CA 1.685 53.718 52.037 -0.006 0.000 0.671 426 A CB -0.488 18.482 19.000 -0.050 0.000 0.794 426 A HN 0.588 nan 8.150 nan 0.000 0.459 427 A N 0.538 123.362 122.820 0.007 0.000 2.076 427 A HA -0.178 4.142 4.320 0.000 0.000 0.220 427 A C 1.608 179.215 177.584 0.039 0.000 1.160 427 A CA 1.510 53.558 52.037 0.017 0.000 0.653 427 A CB -0.534 18.474 19.000 0.013 0.000 0.801 427 A HN 0.552 nan 8.150 nan 0.000 0.455 428 N N 0.051 118.786 118.700 0.058 0.000 2.571 428 N HA -0.057 4.683 4.740 0.000 0.000 0.189 428 N C 1.290 176.839 175.510 0.066 0.000 1.154 428 N CA 1.305 54.397 53.050 0.069 0.000 0.907 428 N CB 0.202 38.740 38.487 0.085 0.000 0.977 428 N HN 0.593 nan 8.380 nan 0.000 0.449 429 V N -3.147 116.794 119.914 0.044 0.000 3.578 429 V HA 0.249 4.369 4.120 0.000 0.000 0.290 429 V C 0.739 176.851 176.094 0.029 0.000 1.376 429 V CA -0.166 62.153 62.300 0.031 0.000 1.083 429 V CB -0.164 31.650 31.823 -0.015 0.000 0.911 429 V HN -0.238 nan 8.190 nan 0.000 0.433 430 V N 2.189 122.124 119.914 0.034 0.000 2.834 430 V HA 0.785 4.905 4.120 0.000 0.000 0.301 430 V C 1.326 177.447 176.094 0.044 0.000 1.066 430 V CA 0.737 63.056 62.300 0.033 0.000 1.052 430 V CB 0.189 32.029 31.823 0.028 0.000 1.021 430 V HN 1.018 nan 8.190 nan 0.000 0.480 431 G N 2.506 111.332 108.800 0.043 0.000 2.645 431 G HA2 -0.152 3.808 3.960 0.000 0.000 0.239 431 G HA3 -0.152 3.808 3.960 0.000 0.000 0.239 431 G C -0.769 174.172 174.900 0.069 0.000 1.331 431 G CA 0.050 45.180 45.100 0.050 0.000 0.890 431 G HN 1.153 nan 8.290 nan 0.000 0.572 432 L N 1.614 122.882 121.223 0.074 0.000 2.319 432 L HA 0.715 5.055 4.340 0.000 0.000 0.280 432 L C 1.104 178.041 176.870 0.112 0.000 1.099 432 L CA 1.138 56.036 54.840 0.097 0.000 0.828 432 L CB 0.965 43.074 42.059 0.083 0.000 1.150 432 L HN 1.520 nan 8.230 nan 0.000 0.442 433 T N 0.319 114.967 114.554 0.157 0.000 2.778 433 T HA 0.566 4.916 4.350 0.000 0.000 0.293 433 T C -0.994 173.819 174.700 0.188 0.000 1.144 433 T CA -0.878 61.323 62.100 0.168 0.000 1.010 433 T CB 1.401 70.384 68.868 0.191 0.000 1.325 433 T HN 0.572 nan 8.240 nan 0.000 0.515 434 D N -1.043 119.444 120.400 0.144 0.000 2.299 434 D HA 0.309 4.949 4.640 0.000 0.000 0.243 434 D C 1.193 177.494 176.300 0.003 0.000 0.982 434 D CA -0.660 53.360 54.000 0.034 0.000 0.924 434 D CB 2.130 42.935 40.800 0.009 0.000 1.238 434 D HN 0.679 nan 8.370 nan 0.000 0.484 435 Q N 0.356 119.973 119.800 -0.305 0.000 2.181 435 Q HA -0.173 4.167 4.340 0.000 0.000 0.205 435 Q C 1.404 177.453 176.000 0.081 0.000 0.980 435 Q CA 2.067 57.688 55.803 -0.303 0.000 0.862 435 Q CB -0.017 28.438 28.738 -0.472 0.000 0.905 435 Q HN 0.726 nan 8.270 nan 0.000 0.429 436 T N -2.285 112.297 114.554 0.047 0.000 2.995 436 T HA -0.090 4.260 4.350 0.000 0.000 0.269 436 T C 1.204 176.114 174.700 0.349 0.000 1.091 436 T CA 1.006 63.206 62.100 0.167 0.000 1.128 436 T CB -0.138 68.790 68.868 0.101 0.000 0.891 436 T HN 0.231 nan 8.240 nan 0.000 0.492 437 D N 1.082 121.647 120.400 0.275 0.000 2.218 437 D HA -0.037 4.603 4.640 0.000 0.000 0.204 437 D C 1.945 178.441 176.300 0.327 0.000 0.976 437 D CA 0.644 54.830 54.000 0.310 0.000 0.853 437 D CB -0.154 40.770 40.800 0.206 0.000 0.939 437 D HN 0.299 nan 8.370 nan 0.000 0.481 438 L N 0.476 121.894 121.223 0.325 0.000 2.083 438 L HA -0.139 4.201 4.340 0.000 0.000 0.209 438 L C 2.052 179.076 176.870 0.257 0.000 1.083 438 L CA 1.277 56.288 54.840 0.286 0.000 0.752 438 L CB -0.825 41.439 42.059 0.342 0.000 0.899 438 L HN -0.075 nan 8.230 nan 0.000 0.433 439 F N -0.616 119.418 119.950 0.139 0.000 2.069 439 F HA -0.311 4.216 4.527 0.000 0.000 0.298 439 F C 2.085 177.803 175.800 -0.137 0.000 1.113 439 F CA 1.930 59.908 58.000 -0.035 0.000 1.214 439 F CB -0.655 38.217 39.000 -0.214 0.000 0.978 439 F HN 0.153 nan 8.300 nan 0.000 0.474 440 Y N 0.227 120.580 120.300 0.088 0.000 2.293 440 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 440 Y C 2.687 178.516 175.900 -0.119 0.000 1.137 440 Y CA 1.791 59.860 58.100 -0.052 0.000 1.202 440 Y CB -1.228 37.291 38.460 0.099 0.000 0.990 440 Y HN 0.034 nan 8.280 nan 0.000 0.537 441 T N -0.030 114.572 114.554 0.079 0.000 2.746 441 T HA -0.197 4.153 4.350 0.000 0.000 0.267 441 T C 1.932 176.581 174.700 -0.084 0.000 1.039 441 T CA 1.591 63.697 62.100 0.011 0.000 1.142 441 T CB -0.282 68.627 68.868 0.068 0.000 0.866 441 T HN 0.293 nan 8.240 nan 0.000 0.444 442 M N 0.560 120.097 119.600 -0.105 0.000 2.175 442 M HA -0.028 4.452 4.480 0.000 0.000 0.264 442 M C 2.427 178.591 176.300 -0.227 0.000 1.063 442 M CA 1.342 56.572 55.300 -0.117 0.000 1.119 442 M CB -0.314 32.254 32.600 -0.053 0.000 1.377 442 M HN 0.114 nan 8.290 nan 0.000 0.415 443 K N 0.843 121.000 120.400 -0.405 0.000 2.026 443 K HA -0.139 4.181 4.320 0.000 0.000 0.208 443 K C 1.962 178.417 176.600 -0.241 0.000 1.048 443 K CA 1.603 57.639 56.287 -0.420 0.000 0.929 443 K CB -0.071 32.047 32.500 -0.637 0.000 0.713 443 K HN 0.261 nan 8.250 nan 0.000 0.439 444 A N 0.914 123.608 122.820 -0.210 0.000 1.930 444 A HA -0.019 4.301 4.320 0.000 0.000 0.217 444 A C 2.292 179.687 177.584 -0.314 0.000 1.175 444 A CA 1.616 53.531 52.037 -0.204 0.000 0.627 444 A CB -0.659 18.234 19.000 -0.177 0.000 0.815 444 A HN 0.482 nan 8.150 nan 0.000 0.443 445 A N -0.268 122.339 122.820 -0.355 0.000 1.933 445 A HA -0.017 4.303 4.320 0.000 0.000 0.218 445 A C 2.019 179.519 177.584 -0.140 0.000 1.175 445 A CA 1.451 53.267 52.037 -0.369 0.000 0.628 445 A CB -0.522 18.384 19.000 -0.157 0.000 0.814 445 A HN 0.462 nan 8.150 nan 0.000 0.444 446 L N -1.212 119.943 121.223 -0.112 0.000 2.554 446 L HA 0.147 4.487 4.340 0.000 0.000 0.226 446 L C 1.629 178.464 176.870 -0.059 0.000 1.137 446 L CA 0.509 55.311 54.840 -0.063 0.000 0.863 446 L CB -0.281 41.747 42.059 -0.052 0.000 0.985 446 L HN 0.592 nan 8.230 nan 0.000 0.451 447 G N 0.808 109.558 108.800 -0.084 0.000 2.176 447 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 447 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 447 G C 0.186 175.057 174.900 -0.048 0.000 1.024 447 G CA -0.226 44.841 45.100 -0.056 0.000 0.755 447 G HN 0.225 nan 8.290 nan 0.000 0.507 448 L N 0.533 121.713 121.223 -0.072 0.000 2.416 448 L HA 0.261 4.601 4.340 0.000 0.000 0.272 448 L C 1.630 178.476 176.870 -0.039 0.000 1.161 448 L CA -0.480 54.324 54.840 -0.060 0.000 0.845 448 L CB 0.426 42.426 42.059 -0.098 0.000 1.119 448 L HN 0.344 nan 8.230 nan 0.000 0.464 449 K N 0.000 120.390 120.400 -0.016 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.288 56.287 0.002 0.000 0.838 449 K CB 0.000 32.505 32.500 0.008 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543