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 1b8j_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DXAASATAWS 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 0.000 174.696 174.700 -0.006 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 1 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 2 P HA 0.696 nan 4.420 nan 0.000 0.304 2 P C -1.234 176.060 177.300 -0.009 0.000 1.366 2 P CA -0.491 62.603 63.100 -0.010 0.000 0.859 2 P CB 2.017 33.707 31.700 -0.017 0.000 0.961 3 E N 2.300 122.499 120.200 -0.001 0.000 2.343 3 E HA 0.459 4.807 4.350 -0.003 0.000 0.270 3 E C -1.026 175.590 176.600 0.027 0.000 0.895 3 E CA -0.843 55.564 56.400 0.011 0.000 0.767 3 E CB 1.919 31.631 29.700 0.021 0.000 1.248 3 E HN 0.414 nan 8.360 nan 0.000 0.440 4 M N 4.495 124.126 119.600 0.051 0.000 2.113 4 M HA 0.352 4.830 4.480 -0.003 0.000 0.352 4 M C -2.234 174.228 176.300 0.269 0.000 1.170 4 M CA -1.846 53.510 55.300 0.094 0.000 1.053 4 M CB 1.394 33.949 32.600 -0.076 0.000 1.601 4 M HN 0.213 nan 8.290 nan 0.000 0.459 5 P HA 0.283 nan 4.420 nan 0.000 0.282 5 P C -0.982 176.418 177.300 0.167 0.000 1.249 5 P CA -0.515 62.676 63.100 0.152 0.000 0.806 5 P CB 1.049 32.797 31.700 0.080 0.000 0.984 6 V N 1.023 120.939 119.914 0.003 0.000 2.547 6 V HA 0.402 4.520 4.120 -0.003 0.000 0.299 6 V C 0.158 176.266 176.094 0.022 0.000 1.040 6 V CA -1.180 61.073 62.300 -0.078 0.000 0.913 6 V CB 0.965 32.627 31.823 -0.268 0.000 0.992 6 V HN 0.310 nan 8.190 nan 0.000 0.449 7 L N 2.806 124.074 121.223 0.075 0.000 2.654 7 L HA 0.106 4.444 4.340 -0.003 0.000 0.271 7 L C 1.466 178.422 176.870 0.144 0.000 1.169 7 L CA 0.226 55.128 54.840 0.102 0.000 0.947 7 L CB -0.112 42.046 42.059 0.166 0.000 1.232 7 L HN 0.841 nan 8.230 nan 0.000 0.486 8 E N 2.180 122.408 120.200 0.046 0.000 2.107 8 E HA -0.030 4.318 4.350 -0.003 0.000 0.191 8 E C 0.355 176.953 176.600 -0.004 0.000 0.982 8 E CA 0.872 57.304 56.400 0.052 0.000 0.809 8 E CB 0.277 29.978 29.700 0.003 0.000 0.756 8 E HN 0.561 nan 8.360 nan 0.000 0.459 9 N N -0.451 118.091 118.700 -0.264 0.000 2.578 9 N HA 0.117 4.856 4.740 -0.003 0.000 0.282 9 N C -1.142 173.882 175.510 -0.809 0.000 1.119 9 N CA -0.185 52.479 53.050 -0.644 0.000 0.948 9 N CB 0.780 39.089 38.487 -0.298 0.000 1.546 9 N HN -0.090 nan 8.380 nan 0.000 0.525 10 R N 1.300 120.861 120.500 -1.566 0.000 2.700 10 R HA 0.312 4.650 4.340 -0.003 0.000 0.377 10 R C 0.005 175.995 176.300 -0.516 0.000 1.130 10 R CA -0.319 55.311 56.100 -0.783 0.000 1.055 10 R CB 0.837 30.873 30.300 -0.440 0.000 1.387 10 R HN 0.473 nan 8.270 nan 0.000 0.580 11 A N 0.880 123.414 122.820 -0.475 0.000 2.304 11 A HA 0.620 4.938 4.320 -0.003 0.000 0.271 11 A C 0.343 177.853 177.584 -0.124 0.000 1.091 11 A CA -0.347 51.587 52.037 -0.171 0.000 0.812 11 A CB 0.473 19.413 19.000 -0.100 0.000 1.056 11 A HN 0.366 nan 8.150 nan 0.000 0.489 12 A N 0.756 123.535 122.820 -0.068 0.000 2.567 12 A HA 0.217 4.535 4.320 -0.003 0.000 0.240 12 A C 1.009 178.556 177.584 -0.061 0.000 1.053 12 A CA -0.008 51.996 52.037 -0.055 0.000 0.755 12 A CB 0.067 19.045 19.000 -0.037 0.000 0.978 12 A HN 0.802 nan 8.150 nan 0.000 0.507 13 Q N 1.398 121.163 119.800 -0.059 0.000 2.291 13 Q HA 0.036 4.374 4.340 -0.003 0.000 0.205 13 Q C 1.142 177.116 176.000 -0.043 0.000 0.970 13 Q CA 1.501 57.270 55.803 -0.056 0.000 0.876 13 Q CB -0.020 28.686 28.738 -0.054 0.000 0.935 13 Q HN 0.985 nan 8.270 nan 0.000 0.455 14 G N -0.449 108.329 108.800 -0.036 0.000 3.159 14 G HA2 0.039 3.997 3.960 -0.003 0.000 0.150 14 G HA3 0.039 3.997 3.960 -0.003 0.000 0.150 14 G C -1.486 173.399 174.900 -0.026 0.000 1.193 14 G CA -0.383 44.699 45.100 -0.029 0.000 1.177 14 G HN 0.074 nan 8.290 nan 0.000 0.635 15 D N 1.537 121.923 120.400 -0.022 0.000 2.338 15 D HA 0.160 4.798 4.640 -0.003 0.000 0.255 15 D C 1.968 178.257 176.300 -0.019 0.000 1.237 15 D CA -0.489 53.498 54.000 -0.020 0.000 0.883 15 D CB 0.687 41.477 40.800 -0.018 0.000 1.087 15 D HN 0.443 nan 8.370 nan 0.000 0.485 16 I N 1.450 122.008 120.570 -0.020 0.000 2.700 16 I HA -0.136 4.032 4.170 -0.003 0.000 0.261 16 I C 1.412 177.520 176.117 -0.015 0.000 1.219 16 I CA 1.155 62.444 61.300 -0.018 0.000 1.463 16 I CB -0.526 37.463 38.000 -0.019 0.000 1.092 16 I HN 0.312 nan 8.210 nan 0.000 0.452 17 T N -1.355 113.190 114.554 -0.015 0.000 3.100 17 T HA 0.504 4.852 4.350 -0.003 0.000 0.253 17 T C 0.780 175.473 174.700 -0.012 0.000 1.118 17 T CA 0.170 62.263 62.100 -0.013 0.000 1.058 17 T CB -0.139 68.722 68.868 -0.012 0.000 0.953 17 T HN 0.427 nan 8.240 nan 0.000 0.515 18 A N 1.879 124.691 122.820 -0.013 0.000 2.311 18 A HA 0.744 5.062 4.320 -0.003 0.000 0.334 18 A C -2.768 174.808 177.584 -0.012 0.000 1.139 18 A CA -2.300 49.730 52.037 -0.012 0.000 0.830 18 A CB 0.451 19.443 19.000 -0.013 0.000 1.234 18 A HN 0.156 nan 8.150 nan 0.000 0.483 19 P HA 0.210 nan 4.420 nan 0.000 0.260 19 P C 0.991 178.283 177.300 -0.013 0.000 1.185 19 P CA 2.187 65.280 63.100 -0.011 0.000 0.763 19 P CB 0.381 32.075 31.700 -0.010 0.000 0.776 20 G N 3.176 111.968 108.800 -0.014 0.000 2.189 20 G HA2 -0.302 3.657 3.960 -0.003 0.000 0.267 20 G HA3 -0.302 3.657 3.960 -0.003 0.000 0.267 20 G C 1.231 176.119 174.900 -0.020 0.000 0.975 20 G CA 0.351 45.441 45.100 -0.016 0.000 0.644 20 G HN 0.727 nan 8.290 nan 0.000 0.537 21 G N 0.032 108.821 108.800 -0.019 0.000 2.484 21 G HA2 0.334 4.292 3.960 -0.003 0.000 0.218 21 G HA3 0.334 4.292 3.960 -0.003 0.000 0.218 21 G C 1.599 176.484 174.900 -0.025 0.000 1.130 21 G CA 1.728 46.815 45.100 -0.022 0.000 0.784 21 G HN 1.533 nan 8.290 nan 0.000 0.543 22 A N 0.130 122.937 122.820 -0.022 0.000 2.275 22 A HA 0.378 4.696 4.320 -0.003 0.000 0.212 22 A C 1.300 178.869 177.584 -0.026 0.000 1.201 22 A CA -0.434 51.590 52.037 -0.023 0.000 0.843 22 A CB -0.017 18.973 19.000 -0.017 0.000 0.873 22 A HN 0.332 nan 8.150 nan 0.000 0.492 23 R N -0.284 120.199 120.500 -0.028 0.000 2.643 23 R HA 0.276 4.614 4.340 -0.003 0.000 0.270 23 R C 0.554 176.826 176.300 -0.046 0.000 1.061 23 R CA 0.054 56.135 56.100 -0.032 0.000 1.107 23 R CB 0.407 30.689 30.300 -0.031 0.000 0.999 23 R HN 0.331 nan 8.270 nan 0.000 0.460 24 R N 1.197 121.667 120.500 -0.050 0.000 2.307 24 R HA 0.214 4.552 4.340 -0.003 0.000 0.200 24 R C 0.187 176.432 176.300 -0.090 0.000 0.893 24 R CA 0.093 56.143 56.100 -0.082 0.000 1.042 24 R CB 0.352 30.610 30.300 -0.069 0.000 1.059 24 R HN 0.371 nan 8.270 nan 0.000 0.530 25 L N 0.707 121.895 121.223 -0.059 0.000 2.343 25 L HA 0.257 4.595 4.340 -0.003 0.000 0.275 25 L C 1.232 178.072 176.870 -0.049 0.000 1.056 25 L CA -0.205 54.604 54.840 -0.052 0.000 0.804 25 L CB 1.756 43.796 42.059 -0.032 0.000 1.203 25 L HN 0.102 nan 8.230 nan 0.000 0.440 26 T N -2.731 111.794 114.554 -0.047 0.000 3.010 26 T HA 0.437 4.785 4.350 -0.003 0.000 0.257 26 T C 0.436 175.118 174.700 -0.029 0.000 1.020 26 T CA 0.163 62.239 62.100 -0.041 0.000 0.938 26 T CB 0.675 69.515 68.868 -0.046 0.000 1.049 26 T HN 0.781 nan 8.240 nan 0.000 0.522 27 G N 0.418 109.203 108.800 -0.025 0.000 2.451 27 G HA2 0.414 4.372 3.960 -0.003 0.000 0.292 27 G HA3 0.414 4.372 3.960 -0.003 0.000 0.292 27 G C -2.021 172.870 174.900 -0.014 0.000 1.427 27 G CA -0.830 44.259 45.100 -0.018 0.000 0.792 27 G HN 0.197 nan 8.290 nan 0.000 0.498 28 D N -0.560 119.833 120.400 -0.010 0.000 2.548 28 D HA 0.183 4.821 4.640 -0.003 0.000 0.231 28 D C 1.163 177.460 176.300 -0.005 0.000 1.142 28 D CA 0.453 54.449 54.000 -0.007 0.000 0.866 28 D CB 0.828 41.625 40.800 -0.005 0.000 1.190 28 D HN 0.208 nan 8.370 nan 0.000 0.469 29 Q N 1.928 121.727 119.800 -0.002 0.000 2.282 29 Q HA 0.018 4.356 4.340 -0.003 0.000 0.206 29 Q C 1.674 177.676 176.000 0.004 0.000 0.878 29 Q CA 0.203 56.007 55.803 0.001 0.000 0.944 29 Q CB 0.370 29.111 28.738 0.004 0.000 1.100 29 Q HN 0.578 nan 8.270 nan 0.000 0.509 30 T N 1.550 116.105 114.554 0.002 0.000 2.607 30 T HA -0.210 4.138 4.350 -0.003 0.000 0.267 30 T C 1.883 176.583 174.700 0.002 0.000 1.049 30 T CA 1.943 64.044 62.100 0.002 0.000 1.162 30 T CB -0.181 68.688 68.868 0.000 0.000 0.863 30 T HN 0.423 nan 8.240 nan 0.000 0.424 31 A N 1.365 124.185 122.820 0.001 0.000 1.933 31 A HA 0.160 4.478 4.320 -0.003 0.000 0.218 31 A C 2.657 180.243 177.584 0.004 0.000 1.175 31 A CA 1.899 53.936 52.037 0.001 0.000 0.628 31 A CB -1.123 17.877 19.000 -0.001 0.000 0.814 31 A HN 0.533 nan 8.150 nan 0.000 0.444 32 A N -0.693 122.131 122.820 0.007 0.000 1.877 32 A HA -0.039 4.279 4.320 -0.003 0.000 0.216 32 A C 2.068 179.663 177.584 0.018 0.000 1.186 32 A CA 1.747 53.793 52.037 0.014 0.000 0.620 32 A CB -0.574 18.435 19.000 0.016 0.000 0.822 32 A HN 0.431 nan 8.150 nan 0.000 0.443 33 L N -0.422 120.809 121.223 0.014 0.000 2.056 33 L HA -0.067 4.272 4.340 -0.003 0.000 0.207 33 L C 2.561 179.432 176.870 0.002 0.000 1.078 33 L CA 1.614 56.462 54.840 0.013 0.000 0.749 33 L CB -0.633 41.432 42.059 0.011 0.000 0.901 33 L HN 0.329 nan 8.230 nan 0.000 0.433 34 R N -0.570 119.930 120.500 -0.001 0.000 2.105 34 R HA -0.167 4.172 4.340 -0.003 0.000 0.239 34 R C 1.514 177.807 176.300 -0.013 0.000 1.135 34 R CA 1.469 57.564 56.100 -0.009 0.000 0.967 34 R CB -0.279 30.016 30.300 -0.008 0.000 0.861 34 R HN 0.387 nan 8.270 nan 0.000 0.442 35 D N -0.626 119.771 120.400 -0.006 0.000 2.312 35 D HA -0.030 4.608 4.640 -0.003 0.000 0.211 35 D C 1.305 177.597 176.300 -0.013 0.000 0.964 35 D CA 0.867 54.863 54.000 -0.007 0.000 0.877 35 D CB 0.165 40.968 40.800 0.006 0.000 0.924 35 D HN 0.034 nan 8.370 nan 0.000 0.515 36 S N -0.379 115.315 115.700 -0.010 0.000 2.528 36 S HA 0.132 4.600 4.470 -0.003 0.000 0.219 36 S C 0.926 175.486 174.600 -0.067 0.000 0.985 36 S CA -0.102 58.083 58.200 -0.025 0.000 0.914 36 S CB 0.463 63.670 63.200 0.012 0.000 0.776 36 S HN 0.207 nan 8.310 nan 0.000 0.526 37 L N 2.253 123.442 121.223 -0.057 0.000 2.278 37 L HA 0.483 4.821 4.340 -0.003 0.000 0.287 37 L C 0.103 176.917 176.870 -0.094 0.000 1.072 37 L CA -0.233 54.563 54.840 -0.073 0.000 0.819 37 L CB 0.985 43.012 42.059 -0.054 0.000 1.176 37 L HN 0.035 nan 8.230 nan 0.000 0.435 38 S N 1.197 116.818 115.700 -0.131 0.000 2.572 38 S HA 0.316 4.784 4.470 -0.003 0.000 0.274 38 S C -0.338 174.117 174.600 -0.242 0.000 1.150 38 S CA -0.823 57.289 58.200 -0.147 0.000 0.944 38 S CB 1.407 64.530 63.200 -0.128 0.000 1.071 38 S HN 0.698 nan 8.310 nan 0.000 0.479 39 D N 2.198 122.451 120.400 -0.244 0.000 2.368 39 D HA 0.254 4.893 4.640 -0.003 0.000 0.218 39 D C 0.226 176.399 176.300 -0.211 0.000 1.112 39 D CA -0.322 53.434 54.000 -0.407 0.000 0.834 39 D CB 0.050 40.699 40.800 -0.251 0.000 0.953 39 D HN 0.108 nan 8.370 nan 0.000 0.505 40 K N 1.542 121.883 120.400 -0.099 0.000 2.336 40 K HA 0.287 4.605 4.320 -0.003 0.000 0.262 40 K C -2.340 174.342 176.600 0.136 0.000 0.992 40 K CA -1.935 54.357 56.287 0.009 0.000 0.927 40 K CB -0.106 32.386 32.500 -0.014 0.000 0.956 40 K HN 0.049 nan 8.250 nan 0.000 0.495 41 P HA 0.157 nan 4.420 nan 0.000 0.274 41 P C -1.353 175.978 177.300 0.052 0.000 1.231 41 P CA -0.338 62.828 63.100 0.110 0.000 0.790 41 P CB 0.955 32.677 31.700 0.037 0.000 0.951 42 A N 2.188 125.003 122.820 -0.007 0.000 2.309 42 A HA 0.263 4.582 4.320 -0.003 0.000 0.298 42 A C 1.195 178.744 177.584 -0.059 0.000 1.165 42 A CA -0.362 51.654 52.037 -0.034 0.000 0.821 42 A CB 0.278 19.243 19.000 -0.059 0.000 1.102 42 A HN 0.585 nan 8.150 nan 0.000 0.500 43 K N 1.336 121.699 120.400 -0.062 0.000 2.211 43 K HA 0.011 4.329 4.320 -0.003 0.000 0.201 43 K C -0.052 176.467 176.600 -0.135 0.000 1.052 43 K CA 0.795 57.044 56.287 -0.063 0.000 0.973 43 K CB 0.009 32.489 32.500 -0.032 0.000 0.766 43 K HN 0.826 nan 8.250 nan 0.000 0.466 44 N N -0.119 118.456 118.700 -0.208 0.000 2.509 44 N HA 0.388 5.127 4.740 -0.003 0.000 0.280 44 N C -1.115 174.214 175.510 -0.301 0.000 1.306 44 N CA -0.533 52.245 53.050 -0.453 0.000 0.782 44 N CB 2.061 40.045 38.487 -0.839 0.000 1.493 44 N HN -0.059 nan 8.380 nan 0.000 0.498 45 I N 1.272 121.637 120.570 -0.343 0.000 2.607 45 I HA 0.406 4.574 4.170 -0.003 0.000 0.290 45 I C -0.935 175.037 176.117 -0.242 0.000 1.129 45 I CA -0.503 60.694 61.300 -0.171 0.000 1.042 45 I CB 2.292 40.299 38.000 0.010 0.000 1.242 45 I HN 0.280 nan 8.210 nan 0.000 0.421 46 I N 6.863 127.345 120.570 -0.147 0.000 2.411 46 I HA 0.305 4.473 4.170 -0.003 0.000 0.284 46 I C -0.967 175.049 176.117 -0.168 0.000 1.012 46 I CA -0.702 60.512 61.300 -0.143 0.000 1.119 46 I CB 1.888 39.885 38.000 -0.005 0.000 1.261 46 I HN 0.267 nan 8.210 nan 0.000 0.448 47 L N 8.321 129.384 121.223 -0.267 0.000 2.280 47 L HA 0.514 4.852 4.340 -0.003 0.000 0.287 47 L C -1.121 175.627 176.870 -0.202 0.000 1.023 47 L CA -0.222 54.490 54.840 -0.213 0.000 0.819 47 L CB 0.872 42.817 42.059 -0.189 0.000 1.212 47 L HN 0.363 nan 8.230 nan 0.000 0.420 48 L N 6.689 127.800 121.223 -0.187 0.000 2.296 48 L HA 0.497 4.836 4.340 -0.003 0.000 0.286 48 L C -0.352 176.387 176.870 -0.219 0.000 1.023 48 L CA -0.344 54.391 54.840 -0.175 0.000 0.812 48 L CB 1.555 43.524 42.059 -0.150 0.000 1.223 48 L HN 0.517 nan 8.230 nan 0.000 0.421 49 I N 2.445 122.893 120.570 -0.204 0.000 2.406 49 I HA 0.398 4.567 4.170 -0.003 0.000 0.290 49 I C 0.643 176.664 176.117 -0.160 0.000 0.999 49 I CA -0.297 60.865 61.300 -0.230 0.000 1.124 49 I CB 1.965 39.823 38.000 -0.237 0.000 1.289 49 I HN 0.594 nan 8.210 nan 0.000 0.441 50 G N 4.817 113.514 108.800 -0.173 0.000 2.377 50 G HA2 0.153 4.111 3.960 -0.003 0.000 0.316 50 G HA3 0.153 4.111 3.960 -0.003 0.000 0.316 50 G C -0.276 174.537 174.900 -0.145 0.000 1.115 50 G CA -0.340 44.668 45.100 -0.152 0.000 0.952 50 G HN 0.594 nan 8.290 nan 0.000 0.441 51 D N 2.095 122.435 120.400 -0.101 0.000 2.412 51 D HA 0.286 4.924 4.640 -0.003 0.000 0.257 51 D C 1.460 177.667 176.300 -0.154 0.000 1.217 51 D CA 1.560 55.495 54.000 -0.108 0.000 0.897 51 D CB 0.742 41.550 40.800 0.013 0.000 1.132 51 D HN 0.815 nan 8.370 nan 0.000 0.493 52 G N 4.188 112.767 108.800 -0.369 0.000 2.143 52 G HA2 -0.303 3.656 3.960 -0.003 0.000 0.249 52 G HA3 -0.303 3.656 3.960 -0.003 0.000 0.249 52 G C 0.686 175.520 174.900 -0.111 0.000 0.981 52 G CA 0.323 45.291 45.100 -0.219 0.000 0.665 52 G HN 0.573 nan 8.290 nan 0.000 0.528 53 M N 2.183 121.691 119.600 -0.153 0.000 3.422 53 M HA 0.440 4.918 4.480 -0.003 0.000 0.248 53 M C 1.177 177.428 176.300 -0.081 0.000 1.433 53 M CA 0.514 55.747 55.300 -0.111 0.000 1.592 53 M CB -0.657 31.860 32.600 -0.138 0.000 1.078 53 M HN 0.290 nan 8.290 nan 0.000 0.578 54 G N 0.988 109.766 108.800 -0.035 0.000 2.535 54 G HA2 0.076 4.034 3.960 -0.003 0.000 0.282 54 G HA3 0.076 4.034 3.960 -0.003 0.000 0.282 54 G C 0.334 175.240 174.900 0.009 0.000 1.350 54 G CA -0.394 44.708 45.100 0.004 0.000 1.039 54 G HN 0.606 nan 8.290 nan 0.000 0.509 55 D N -0.762 119.657 120.400 0.031 0.000 2.144 55 D HA -0.152 4.486 4.640 -0.003 0.000 0.199 55 D C 2.489 178.811 176.300 0.037 0.000 0.984 55 D CA 1.600 55.620 54.000 0.033 0.000 0.834 55 D CB 0.079 40.905 40.800 0.043 0.000 0.955 55 D HN 0.288 nan 8.370 nan 0.000 0.465 56 S N 0.460 116.181 115.700 0.035 0.000 2.382 56 S HA -0.171 4.297 4.470 -0.003 0.000 0.228 56 S C 1.736 176.350 174.600 0.023 0.000 1.027 56 S CA 1.159 59.375 58.200 0.027 0.000 0.991 56 S CB 0.084 63.296 63.200 0.019 0.000 0.823 56 S HN 0.046 nan 8.310 nan 0.000 0.469 57 E N 1.123 121.332 120.200 0.014 0.000 2.150 57 E HA 0.053 4.401 4.350 -0.003 0.000 0.193 57 E C 1.853 178.473 176.600 0.033 0.000 0.985 57 E CA 0.941 57.343 56.400 0.004 0.000 0.814 57 E CB -0.276 29.407 29.700 -0.029 0.000 0.752 57 E HN 0.609 nan 8.360 nan 0.000 0.466 58 I N 0.358 120.954 120.570 0.043 0.000 2.252 58 I HA -0.233 3.935 4.170 -0.003 0.000 0.245 58 I C 1.918 178.143 176.117 0.180 0.000 1.102 58 I CA 1.258 62.622 61.300 0.107 0.000 1.385 58 I CB -0.451 37.595 38.000 0.077 0.000 1.064 58 I HN 0.101 nan 8.210 nan 0.000 0.414 59 T N 0.972 115.591 114.554 0.107 0.000 2.708 59 T HA -0.132 4.216 4.350 -0.003 0.000 0.266 59 T C 2.136 176.894 174.700 0.096 0.000 1.037 59 T CA 1.451 63.604 62.100 0.088 0.000 1.146 59 T CB -0.386 68.516 68.868 0.056 0.000 0.865 59 T HN 0.452 nan 8.240 nan 0.000 0.435 60 A N 1.590 124.464 122.820 0.090 0.000 1.902 60 A HA 0.126 4.444 4.320 -0.003 0.000 0.217 60 A C 2.658 180.341 177.584 0.164 0.000 1.181 60 A CA 1.914 54.011 52.037 0.100 0.000 0.623 60 A CB -1.159 17.876 19.000 0.059 0.000 0.818 60 A HN 0.518 nan 8.150 nan 0.000 0.443 61 A N -0.516 122.423 122.820 0.197 0.000 1.930 61 A HA -0.145 4.173 4.320 -0.003 0.000 0.217 61 A C 2.268 180.069 177.584 0.362 0.000 1.175 61 A CA 1.677 53.903 52.037 0.314 0.000 0.627 61 A CB -0.477 18.708 19.000 0.308 0.000 0.815 61 A HN 0.564 nan 8.150 nan 0.000 0.443 62 R N -0.296 120.321 120.500 0.195 0.000 2.062 62 R HA -0.155 4.184 4.340 -0.003 0.000 0.231 62 R C 1.849 178.090 176.300 -0.098 0.000 1.136 62 R CA 1.677 57.612 56.100 -0.275 0.000 0.948 62 R CB -0.383 29.751 30.300 -0.275 0.000 0.845 62 R HN 0.494 nan 8.270 nan 0.000 0.430 63 N N 0.199 118.911 118.700 0.020 0.000 2.036 63 N HA -0.248 4.490 4.740 -0.003 0.000 0.195 63 N C 1.524 177.071 175.510 0.061 0.000 1.037 63 N CA 1.657 54.728 53.050 0.034 0.000 0.855 63 N CB -0.744 37.783 38.487 0.066 0.000 1.033 63 N HN 0.330 nan 8.380 nan 0.000 0.423 64 Y N 0.646 120.974 120.300 0.047 0.000 2.163 64 Y HA -0.009 4.539 4.550 -0.003 0.000 0.288 64 Y C 2.165 178.119 175.900 0.090 0.000 1.136 64 Y CA 1.847 59.996 58.100 0.081 0.000 1.147 64 Y CB -0.281 38.267 38.460 0.147 0.000 0.987 64 Y HN 0.089 nan 8.280 nan 0.000 0.509 65 A N -0.932 122.059 122.820 0.284 0.000 2.095 65 A HA 0.098 4.416 4.320 -0.003 0.000 0.212 65 A C 1.632 179.228 177.584 0.021 0.000 1.162 65 A CA 1.041 53.217 52.037 0.232 0.000 0.753 65 A CB -0.005 19.275 19.000 0.466 0.000 0.840 65 A HN 0.452 nan 8.150 nan 0.000 0.468 66 E N -0.996 119.143 120.200 -0.102 0.000 2.572 66 E HA 0.320 4.668 4.350 -0.003 0.000 0.220 66 E C 0.640 177.177 176.600 -0.105 0.000 0.945 66 E CA 0.588 56.906 56.400 -0.138 0.000 1.070 66 E CB 0.651 30.178 29.700 -0.289 0.000 1.090 66 E HN 0.680 nan 8.360 nan 0.000 0.506 67 G N 1.307 110.050 108.800 -0.096 0.000 2.705 67 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.686 67 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.686 67 G C 0.839 175.701 174.900 -0.062 0.000 1.285 67 G CA -0.133 44.923 45.100 -0.073 0.000 0.800 67 G HN 0.202 nan 8.290 nan 0.000 0.611 68 A N 0.390 123.186 122.820 -0.040 0.000 1.948 68 A HA 0.186 4.504 4.320 -0.003 0.000 0.220 68 A C 2.649 180.218 177.584 -0.026 0.000 1.177 68 A CA 2.725 54.746 52.037 -0.026 0.000 0.636 68 A CB -0.568 18.424 19.000 -0.014 0.000 0.815 68 A HN 2.425 nan 8.150 nan 0.000 0.449 69 G N -1.124 107.659 108.800 -0.028 0.000 3.141 69 G HA2 0.418 4.376 3.960 -0.003 0.000 0.218 69 G HA3 0.418 4.376 3.960 -0.003 0.000 0.218 69 G C 0.724 175.614 174.900 -0.017 0.000 1.170 69 G CA 0.614 45.702 45.100 -0.022 0.000 0.769 69 G HN 0.743 nan 8.290 nan 0.000 0.546 70 G N -0.311 108.472 108.800 -0.028 0.000 2.516 70 G HA2 0.463 4.421 3.960 -0.003 0.000 0.276 70 G HA3 0.463 4.421 3.960 -0.003 0.000 0.276 70 G C -0.999 173.942 174.900 0.069 0.000 1.390 70 G CA -0.602 44.490 45.100 -0.014 0.000 1.050 70 G HN 0.393 nan 8.290 nan 0.000 0.519 71 F N -1.519 118.327 119.950 -0.173 0.000 2.639 71 F HA 0.535 5.060 4.527 -0.003 0.000 0.320 71 F C -1.859 173.867 175.800 -0.124 0.000 1.128 71 F CA -1.647 56.276 58.000 -0.128 0.000 1.037 71 F CB 1.122 40.090 39.000 -0.053 0.000 1.288 71 F HN 0.286 nan 8.300 nan 0.000 0.463 72 F N 5.925 125.630 119.950 -0.409 0.000 2.445 72 F HA 0.360 4.885 4.527 -0.003 0.000 0.359 72 F C 1.391 176.692 175.800 -0.831 0.000 1.101 72 F CA -0.165 57.582 58.000 -0.422 0.000 1.177 72 F CB 1.401 40.236 39.000 -0.275 0.000 1.110 72 F HN 0.578 nan 8.300 nan 0.000 0.522 73 K N 1.846 122.034 120.400 -0.353 0.000 2.280 73 K HA -0.079 4.240 4.320 -0.003 0.000 0.202 73 K C 1.910 178.348 176.600 -0.269 0.000 1.047 73 K CA 1.128 57.201 56.287 -0.356 0.000 0.942 73 K CB -0.020 32.441 32.500 -0.065 0.000 0.739 73 K HN 0.890 nan 8.250 nan 0.000 0.457 74 G N 0.487 109.166 108.800 -0.201 0.000 2.760 74 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.214 74 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.214 74 G C 1.341 176.128 174.900 -0.187 0.000 1.212 74 G CA -0.182 44.813 45.100 -0.175 0.000 0.858 74 G HN 0.048 nan 8.290 nan 0.000 0.611 75 I N 1.542 121.991 120.570 -0.202 0.000 2.335 75 I HA -0.137 4.031 4.170 -0.003 0.000 0.251 75 I C 1.509 177.567 176.117 -0.098 0.000 1.129 75 I CA 1.239 62.433 61.300 -0.175 0.000 1.402 75 I CB -0.069 37.766 38.000 -0.276 0.000 1.069 75 I HN 0.098 nan 8.210 nan 0.000 0.424 76 D N 0.545 120.865 120.400 -0.134 0.000 2.350 76 D HA 0.109 4.748 4.640 -0.003 0.000 0.213 76 D C 1.930 178.231 176.300 0.003 0.000 1.031 76 D CA 0.554 54.505 54.000 -0.080 0.000 0.861 76 D CB 0.358 41.095 40.800 -0.105 0.000 0.926 76 D HN 0.266 nan 8.370 nan 0.000 0.520 77 A N 0.227 122.983 122.820 -0.107 0.000 2.208 77 A HA 0.112 4.431 4.320 -0.003 0.000 0.209 77 A C 0.967 178.576 177.584 0.042 0.000 1.161 77 A CA -0.043 52.028 52.037 0.057 0.000 0.782 77 A CB -0.225 18.765 19.000 -0.017 0.000 0.816 77 A HN 0.110 nan 8.150 nan 0.000 0.477 78 L N 1.074 122.308 121.223 0.019 0.000 2.410 78 L HA 0.180 4.518 4.340 -0.003 0.000 0.273 78 L C -0.954 175.967 176.870 0.085 0.000 1.144 78 L CA -1.147 53.724 54.840 0.052 0.000 0.863 78 L CB 0.820 42.899 42.059 0.032 0.000 1.140 78 L HN 0.144 nan 8.230 nan 0.000 0.463 79 P HA -0.039 nan 4.420 nan 0.000 0.227 79 P C 0.005 177.347 177.300 0.071 0.000 1.161 79 P CA 0.676 63.838 63.100 0.102 0.000 0.788 79 P CB 0.586 32.361 31.700 0.126 0.000 0.822 80 L N 1.294 122.556 121.223 0.064 0.000 2.287 80 L HA 0.394 4.732 4.340 -0.003 0.000 0.287 80 L C 0.578 177.463 176.870 0.025 0.000 1.022 80 L CA -0.194 54.669 54.840 0.038 0.000 0.814 80 L CB 0.887 42.963 42.059 0.028 0.000 1.217 80 L HN -0.012 nan 8.230 nan 0.000 0.420 81 T N -0.096 114.470 114.554 0.019 0.000 2.906 81 T HA 0.984 5.333 4.350 -0.003 0.000 0.295 81 T C -0.091 174.613 174.700 0.008 0.000 1.075 81 T CA -0.528 61.575 62.100 0.005 0.000 1.005 81 T CB 2.634 71.511 68.868 0.014 0.000 1.136 81 T HN 0.739 nan 8.240 nan 0.000 0.498 82 G N 0.063 108.860 108.800 -0.004 0.000 2.650 82 G HA2 0.593 4.551 3.960 -0.003 0.000 0.310 82 G HA3 0.593 4.551 3.960 -0.003 0.000 0.310 82 G C -2.193 172.714 174.900 0.012 0.000 1.270 82 G CA -0.884 44.226 45.100 0.018 0.000 0.810 82 G HN 0.741 nan 8.290 nan 0.000 0.493 83 Q N -0.500 119.334 119.800 0.057 0.000 2.347 83 Q HA 0.624 4.962 4.340 -0.003 0.000 0.271 83 Q C -1.357 174.772 176.000 0.215 0.000 1.064 83 Q CA -0.796 55.066 55.803 0.097 0.000 0.800 83 Q CB 2.501 31.302 28.738 0.104 0.000 1.304 83 Q HN 0.730 nan 8.270 nan 0.000 0.438 84 Y N -1.587 118.769 120.300 0.093 0.000 2.570 84 Y HA 0.860 5.409 4.550 -0.003 0.000 0.345 84 Y C -0.568 175.394 175.900 0.103 0.000 1.014 84 Y CA -1.948 56.212 58.100 0.101 0.000 1.063 84 Y CB 0.433 38.957 38.460 0.107 0.000 1.272 84 Y HN 0.547 nan 8.280 nan 0.000 0.477 85 T N -0.248 114.345 114.554 0.064 0.000 2.875 85 T HA 0.466 4.814 4.350 -0.003 0.000 0.284 85 T C -0.580 173.913 174.700 -0.344 0.000 0.995 85 T CA -0.314 61.715 62.100 -0.119 0.000 1.060 85 T CB 0.588 69.505 68.868 0.081 0.000 0.967 85 T HN 0.945 nan 8.240 nan 0.000 0.476 86 H N -0.391 118.633 119.070 -0.075 0.000 2.665 86 H HA 0.304 4.858 4.556 -0.003 0.000 0.248 86 H C -0.258 174.998 175.328 -0.119 0.000 1.175 86 H CA -1.233 54.703 56.048 -0.186 0.000 0.952 86 H CB -1.309 28.405 29.762 -0.081 0.000 1.883 86 H HN 0.733 nan 8.280 nan 0.000 0.623 87 Y N 0.485 120.741 120.300 -0.073 0.000 2.683 87 Y HA 0.503 5.051 4.550 -0.003 0.000 0.340 87 Y C 0.454 176.343 175.900 -0.018 0.000 1.245 87 Y CA -0.740 57.356 58.100 -0.007 0.000 1.485 87 Y CB 0.408 38.854 38.460 -0.024 0.000 1.328 87 Y HN 0.313 nan 8.280 nan 0.000 0.603 88 A N 4.032 126.914 122.820 0.103 0.000 2.517 88 A HA 0.833 5.151 4.320 -0.003 0.000 0.280 88 A C -0.872 176.754 177.584 0.070 0.000 1.353 88 A CA -1.110 50.937 52.037 0.017 0.000 0.907 88 A CB 0.533 19.541 19.000 0.013 0.000 1.495 88 A HN 0.820 nan 8.150 nan 0.000 0.506 89 L N 0.447 121.688 121.223 0.030 0.000 2.370 89 L HA 0.364 4.702 4.340 -0.003 0.000 0.266 89 L C -0.179 176.703 176.870 0.021 0.000 1.002 89 L CA -0.943 53.910 54.840 0.023 0.000 0.818 89 L CB 1.693 43.764 42.059 0.019 0.000 1.325 89 L HN 0.790 nan 8.230 nan 0.000 0.418 90 N N 2.255 120.944 118.700 -0.019 0.000 2.470 90 N HA 0.010 4.749 4.740 -0.003 0.000 0.268 90 N C 0.552 176.046 175.510 -0.027 0.000 1.136 90 N CA 0.215 53.254 53.050 -0.018 0.000 0.961 90 N CB 1.540 40.002 38.487 -0.042 0.000 1.067 90 N HN 0.671 nan 8.380 nan 0.000 0.468 91 K N 4.086 124.456 120.400 -0.050 0.000 2.009 91 K HA -0.169 4.149 4.320 -0.003 0.000 0.210 91 K C 1.369 177.883 176.600 -0.144 0.000 1.049 91 K CA 1.484 57.669 56.287 -0.170 0.000 0.929 91 K CB 0.143 32.369 32.500 -0.456 0.000 0.714 91 K HN 0.561 nan 8.250 nan 0.000 0.440 92 K N -0.418 119.915 120.400 -0.112 0.000 2.002 92 K HA -0.132 4.186 4.320 -0.003 0.000 0.209 92 K C 2.280 178.853 176.600 -0.044 0.000 1.048 92 K CA 2.074 58.317 56.287 -0.075 0.000 0.930 92 K CB -0.422 32.042 32.500 -0.059 0.000 0.714 92 K HN 0.418 nan 8.250 nan 0.000 0.438 93 T N -2.862 111.669 114.554 -0.038 0.000 3.054 93 T HA 0.149 4.497 4.350 -0.003 0.000 0.259 93 T C 1.561 176.250 174.700 -0.019 0.000 1.092 93 T CA 0.711 62.797 62.100 -0.024 0.000 1.121 93 T CB 0.190 69.044 68.868 -0.023 0.000 0.912 93 T HN 0.430 nan 8.240 nan 0.000 0.489 94 G N 1.398 110.179 108.800 -0.031 0.000 2.162 94 G HA2 -0.262 3.697 3.960 -0.003 0.000 0.260 94 G HA3 -0.262 3.697 3.960 -0.003 0.000 0.260 94 G C 0.027 174.914 174.900 -0.022 0.000 0.976 94 G CA 0.422 45.507 45.100 -0.025 0.000 0.655 94 G HN 0.692 nan 8.290 nan 0.000 0.533 95 K N 0.593 120.970 120.400 -0.038 0.000 2.090 95 K HA 0.476 4.794 4.320 -0.003 0.000 0.250 95 K C -2.326 174.205 176.600 -0.115 0.000 1.004 95 K CA -1.995 54.254 56.287 -0.062 0.000 0.919 95 K CB 0.765 33.229 32.500 -0.059 0.000 1.045 95 K HN -0.025 nan 8.250 nan 0.000 0.471 96 P HA -0.054 nan 4.420 nan 0.000 0.268 96 P C -1.189 175.786 177.300 -0.542 0.000 1.205 96 P CA 0.212 63.097 63.100 -0.358 0.000 0.771 96 P CB 0.461 31.785 31.700 -0.627 0.000 0.858 97 D N 1.920 122.112 120.400 -0.347 0.000 2.414 97 D HA 0.128 4.767 4.640 -0.003 0.000 0.232 97 D C 0.232 176.397 176.300 -0.224 0.000 1.070 97 D CA -0.503 53.334 54.000 -0.271 0.000 0.839 97 D CB 0.423 41.180 40.800 -0.071 0.000 1.079 97 D HN 0.249 nan 8.370 nan 0.000 0.521 98 Y N 1.708 122.052 120.300 0.074 0.000 2.403 98 Y HA -0.006 4.542 4.550 -0.003 0.000 0.291 98 Y C 1.015 176.993 175.900 0.131 0.000 1.143 98 Y CA 0.414 58.567 58.100 0.089 0.000 1.257 98 Y CB 0.104 38.585 38.460 0.034 0.000 0.984 98 Y HN 0.155 nan 8.280 nan 0.000 0.550 99 V N 0.360 120.402 119.914 0.213 0.000 2.350 99 V HA 0.224 4.342 4.120 -0.003 0.000 0.285 99 V C 0.253 176.432 176.094 0.141 0.000 1.014 99 V CA -0.978 61.440 62.300 0.195 0.000 0.831 99 V CB 1.307 33.221 31.823 0.151 0.000 1.000 99 V HN 0.044 nan 8.190 nan 0.000 0.433 100 T N 3.425 118.085 114.554 0.176 0.000 2.816 100 T HA 0.333 4.681 4.350 -0.003 0.000 0.282 100 T C -0.256 174.492 174.700 0.080 0.000 0.993 100 T CA -0.451 61.718 62.100 0.115 0.000 0.994 100 T CB 0.944 69.903 68.868 0.153 0.000 1.025 100 T HN 0.935 nan 8.240 nan 0.000 0.529 104 A N 1.131 123.853 122.820 -0.163 0.000 1.969 104 A HA 0.091 4.409 4.320 -0.003 0.000 0.218 104 A C 2.327 179.789 177.584 -0.203 0.000 1.169 104 A CA 2.560 54.476 52.037 -0.201 0.000 0.635 104 A CB -0.789 18.121 19.000 -0.150 0.000 0.810 104 A HN 1.371 nan 8.150 nan 0.000 0.445 105 S N 0.377 115.996 115.700 -0.134 0.000 2.357 105 S HA 0.071 4.539 4.470 -0.003 0.000 0.221 105 S C 2.164 176.472 174.600 -0.486 0.000 1.031 105 S CA 1.100 59.236 58.200 -0.107 0.000 0.982 105 S CB -0.780 62.502 63.200 0.137 0.000 0.853 105 S HN 0.821 nan 8.310 nan 0.000 0.458 106 A N 2.032 124.417 122.820 -0.725 0.000 1.908 106 A HA -0.070 4.248 4.320 -0.003 0.000 0.218 106 A C 2.414 179.290 177.584 -1.179 0.000 1.181 106 A CA 2.180 53.305 52.037 -1.520 0.000 0.627 106 A CB -1.728 16.814 19.000 -0.763 0.000 0.818 106 A HN 0.551 nan 8.150 nan 0.000 0.445 107 T N 0.257 114.433 114.554 -0.631 0.000 2.788 107 T HA -0.009 4.339 4.350 -0.003 0.000 0.268 107 T C 2.189 176.629 174.700 -0.434 0.000 1.044 107 T CA 1.487 63.309 62.100 -0.462 0.000 1.139 107 T CB -0.427 68.240 68.868 -0.336 0.000 0.867 107 T HN 0.612 nan 8.240 nan 0.000 0.454 108 A N 1.420 124.008 122.820 -0.386 0.000 1.902 108 A HA -0.100 4.219 4.320 -0.003 0.000 0.217 108 A C 2.140 179.655 177.584 -0.115 0.000 1.181 108 A CA 1.802 53.694 52.037 -0.242 0.000 0.623 108 A CB -1.011 17.886 19.000 -0.172 0.000 0.818 108 A HN 0.863 nan 8.150 nan 0.000 0.443 109 W N 0.966 122.267 121.300 0.002 0.000 2.658 109 W HA 0.068 4.727 4.660 -0.003 0.000 0.263 109 W C 1.790 178.394 176.519 0.140 0.000 1.274 109 W CA 1.111 58.516 57.345 0.100 0.000 1.343 109 W CB -0.931 28.615 29.460 0.143 0.000 1.106 109 W HN 0.309 nan 8.180 nan 0.000 0.615 110 S N -0.281 115.254 115.700 -0.276 0.000 2.478 110 S HA -0.038 4.431 4.470 -0.003 0.000 0.222 110 S C 1.601 176.163 174.600 -0.063 0.000 1.008 110 S CA 1.170 59.345 58.200 -0.042 0.000 0.928 110 S CB -0.938 62.144 63.200 -0.197 0.000 0.781 110 S HN 0.396 nan 8.310 nan 0.000 0.518 111 T N -3.540 110.783 114.554 -0.385 0.000 2.978 111 T HA 0.532 4.880 4.350 -0.003 0.000 0.248 111 T C 1.586 175.379 174.700 -1.511 0.000 1.018 111 T CA 0.724 62.365 62.100 -0.765 0.000 1.026 111 T CB 0.030 68.654 68.868 -0.406 0.000 1.032 111 T HN 1.174 nan 8.240 nan 0.000 0.485 112 G N 0.656 108.917 108.800 -0.898 0.000 2.141 112 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.231 112 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.231 112 G C -0.039 174.720 174.900 -0.235 0.000 0.984 112 G CA 0.030 44.801 45.100 -0.548 0.000 0.660 112 G HN 1.154 nan 8.290 nan 0.000 0.525 113 V N 0.384 120.094 119.914 -0.341 0.000 2.709 113 V HA 0.700 4.819 4.120 -0.003 0.000 0.308 113 V C -0.133 175.811 176.094 -0.249 0.000 1.062 113 V CA -1.281 60.842 62.300 -0.296 0.000 0.901 113 V CB 1.727 33.235 31.823 -0.525 0.000 1.003 113 V HN 0.178 nan 8.190 nan 0.000 0.425 114 K N 2.873 123.160 120.400 -0.188 0.000 2.258 114 K HA 0.465 4.783 4.320 -0.003 0.000 0.264 114 K C -0.091 176.415 176.600 -0.157 0.000 1.007 114 K CA 0.073 56.254 56.287 -0.176 0.000 0.941 114 K CB 1.483 33.901 32.500 -0.136 0.000 0.966 114 K HN 0.877 nan 8.250 nan 0.000 0.480 115 T N 0.302 114.766 114.554 -0.151 0.000 2.647 115 T HA 0.482 4.830 4.350 -0.003 0.000 0.295 115 T C -1.387 173.265 174.700 -0.080 0.000 1.126 115 T CA -0.690 61.330 62.100 -0.133 0.000 1.040 115 T CB 0.379 69.103 68.868 -0.240 0.000 1.472 115 T HN 0.407 nan 8.240 nan 0.000 0.500 116 Y N 0.512 120.762 120.300 -0.084 0.000 2.374 116 Y HA 0.690 5.238 4.550 -0.003 0.000 0.322 116 Y C 0.355 176.224 175.900 -0.053 0.000 1.275 116 Y CA -1.473 56.587 58.100 -0.065 0.000 1.307 116 Y CB -0.024 38.399 38.460 -0.062 0.000 1.282 116 Y HN 0.322 nan 8.280 nan 0.000 0.509 117 N N 0.926 119.661 118.700 0.057 0.000 2.452 117 N HA 0.319 5.058 4.740 -0.003 0.000 0.266 117 N C 0.951 176.449 175.510 -0.020 0.000 1.209 117 N CA 1.250 54.294 53.050 -0.011 0.000 0.929 117 N CB 0.851 39.356 38.487 0.031 0.000 1.063 117 N HN 1.080 nan 8.380 nan 0.000 0.472 118 G N 0.258 108.987 108.800 -0.119 0.000 2.238 118 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.217 118 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.217 118 G C 0.198 174.964 174.900 -0.223 0.000 0.996 118 G CA 0.059 45.104 45.100 -0.092 0.000 0.632 118 G HN 0.870 nan 8.290 nan 0.000 0.503 119 A N 0.258 122.741 122.820 -0.561 0.000 2.340 119 A HA 0.793 5.111 4.320 -0.003 0.000 0.268 119 A C -0.018 177.365 177.584 -0.335 0.000 1.100 119 A CA 0.081 51.760 52.037 -0.596 0.000 0.803 119 A CB 0.607 18.924 19.000 -1.139 0.000 1.043 119 A HN 0.875 nan 8.150 nan 0.000 0.488 120 L N 1.678 122.770 121.223 -0.219 0.000 2.372 120 L HA 0.530 4.868 4.340 -0.003 0.000 0.274 120 L C 1.094 177.865 176.870 -0.164 0.000 0.988 120 L CA 0.193 54.917 54.840 -0.194 0.000 0.833 120 L CB 1.690 43.656 42.059 -0.155 0.000 1.236 120 L HN 1.234 nan 8.230 nan 0.000 0.410 121 G N 2.829 111.518 108.800 -0.185 0.000 2.168 121 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.257 121 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.257 121 G C -0.078 174.935 174.900 0.188 0.000 0.997 121 G CA 0.504 45.567 45.100 -0.063 0.000 0.708 121 G HN 0.685 nan 8.290 nan 0.000 0.520 122 V N -2.680 117.274 119.914 0.065 0.000 3.040 122 V HA 0.879 4.997 4.120 -0.003 0.000 0.312 122 V C 0.124 176.270 176.094 0.086 0.000 1.115 122 V CA -0.481 61.902 62.300 0.138 0.000 0.998 122 V CB 2.128 34.023 31.823 0.120 0.000 1.042 122 V HN 0.374 nan 8.190 nan 0.000 0.433 123 D N 2.202 122.713 120.400 0.185 0.000 2.507 123 D HA 0.261 4.899 4.640 -0.003 0.000 0.280 123 D C 1.343 177.711 176.300 0.115 0.000 1.219 123 D CA -0.111 53.934 54.000 0.074 0.000 1.085 123 D CB 0.484 41.337 40.800 0.089 0.000 1.134 123 D HN 0.787 nan 8.370 nan 0.000 0.583 124 I N -3.032 117.511 120.570 -0.045 0.000 2.756 124 I HA -0.085 4.083 4.170 -0.003 0.000 0.262 124 I C 0.829 176.824 176.117 -0.204 0.000 1.225 124 I CA 0.811 62.065 61.300 -0.076 0.000 1.472 124 I CB -0.558 37.297 38.000 -0.242 0.000 1.094 124 I HN 0.212 nan 8.210 nan 0.000 0.454 125 H N 2.057 121.191 119.070 0.105 0.000 2.526 125 H HA 0.220 4.774 4.556 -0.003 0.000 0.274 125 H C 0.154 175.526 175.328 0.073 0.000 0.999 125 H CA 0.273 56.357 56.048 0.060 0.000 1.157 125 H CB -0.175 29.619 29.762 0.053 0.000 1.407 125 H HN 0.548 nan 8.280 nan 0.000 0.568 126 E N 0.229 120.545 120.200 0.194 0.000 2.971 126 E HA -0.215 4.133 4.350 -0.003 0.000 0.278 126 E C 0.344 177.021 176.600 0.127 0.000 1.009 126 E CA 0.458 56.963 56.400 0.175 0.000 0.862 126 E CB -1.054 28.725 29.700 0.131 0.000 1.436 126 E HN 0.402 nan 8.360 nan 0.000 0.434 127 K N 1.762 122.245 120.400 0.138 0.000 2.205 127 K HA 0.153 4.471 4.320 -0.003 0.000 0.279 127 K C -0.340 176.258 176.600 -0.004 0.000 1.027 127 K CA -0.566 55.745 56.287 0.039 0.000 0.932 127 K CB 0.785 33.302 32.500 0.028 0.000 1.032 127 K HN -0.154 nan 8.250 nan 0.000 0.466 128 D N 2.642 122.970 120.400 -0.119 0.000 2.399 128 D HA 0.118 4.757 4.640 -0.003 0.000 0.241 128 D C -0.364 175.704 176.300 -0.388 0.000 1.133 128 D CA 0.477 54.372 54.000 -0.176 0.000 0.890 128 D CB 0.484 41.082 40.800 -0.337 0.000 1.201 128 D HN 0.413 nan 8.370 nan 0.000 0.432 129 H N 1.077 120.116 119.070 -0.052 0.000 2.679 129 H HA 0.285 4.839 4.556 -0.003 0.000 0.360 129 H C -2.252 173.080 175.328 0.005 0.000 1.105 129 H CA -1.548 54.468 56.048 -0.054 0.000 1.196 129 H CB 2.181 31.891 29.762 -0.086 0.000 1.636 129 H HN 0.202 nan 8.280 nan 0.000 0.531 130 P HA -0.029 nan 4.420 nan 0.000 0.269 130 P C 0.222 177.596 177.300 0.123 0.000 1.209 130 P CA -0.097 63.063 63.100 0.100 0.000 0.776 130 P CB 0.868 32.604 31.700 0.061 0.000 0.876 131 T N -0.680 113.954 114.554 0.134 0.000 2.927 131 T HA 0.221 4.569 4.350 -0.003 0.000 0.281 131 T C 1.235 175.985 174.700 0.083 0.000 0.998 131 T CA -0.714 61.433 62.100 0.079 0.000 1.019 131 T CB 0.683 69.554 68.868 0.005 0.000 1.061 131 T HN 0.172 nan 8.240 nan 0.000 0.518 132 I N 1.193 121.800 120.570 0.062 0.000 2.335 132 I HA -0.037 4.131 4.170 -0.003 0.000 0.251 132 I C 2.016 177.918 176.117 -0.359 0.000 1.129 132 I CA 1.180 62.375 61.300 -0.175 0.000 1.402 132 I CB -0.616 37.179 38.000 -0.342 0.000 1.069 132 I HN 0.798 nan 8.210 nan 0.000 0.424 133 L N -0.060 120.979 121.223 -0.307 0.000 2.027 133 L HA -0.201 4.137 4.340 -0.003 0.000 0.206 133 L C 2.395 179.238 176.870 -0.045 0.000 1.074 133 L CA 1.585 56.320 54.840 -0.174 0.000 0.745 133 L CB -0.470 41.592 42.059 0.004 0.000 0.898 133 L HN 0.242 nan 8.230 nan 0.000 0.433 134 E N -0.332 119.865 120.200 -0.005 0.000 2.077 134 E HA -0.274 4.074 4.350 -0.003 0.000 0.193 134 E C 2.194 178.801 176.600 0.013 0.000 0.989 134 E CA 1.903 58.322 56.400 0.030 0.000 0.800 134 E CB -0.201 29.540 29.700 0.068 0.000 0.746 134 E HN 0.551 nan 8.360 nan 0.000 0.452 135 M N 0.302 119.900 119.600 -0.003 0.000 2.159 135 M HA -0.129 4.349 4.480 -0.003 0.000 0.263 135 M C 2.451 178.733 176.300 -0.031 0.000 1.063 135 M CA 1.304 56.597 55.300 -0.012 0.000 1.110 135 M CB -0.172 32.417 32.600 -0.019 0.000 1.374 135 M HN 0.131 nan 8.290 nan 0.000 0.411 136 A N 0.618 123.403 122.820 -0.058 0.000 1.877 136 A HA -0.208 4.110 4.320 -0.003 0.000 0.216 136 A C 2.141 179.739 177.584 0.023 0.000 1.186 136 A CA 2.028 54.052 52.037 -0.021 0.000 0.620 136 A CB -0.645 18.354 19.000 -0.002 0.000 0.822 136 A HN 0.439 nan 8.150 nan 0.000 0.443 137 K N -0.302 120.116 120.400 0.031 0.000 2.063 137 K HA -0.102 4.216 4.320 -0.003 0.000 0.208 137 K C 2.057 178.675 176.600 0.030 0.000 1.048 137 K CA 1.334 57.647 56.287 0.042 0.000 0.928 137 K CB -0.336 32.192 32.500 0.046 0.000 0.713 137 K HN 0.368 nan 8.250 nan 0.000 0.442 138 A N 0.588 123.421 122.820 0.021 0.000 1.972 138 A HA -0.032 4.286 4.320 -0.003 0.000 0.219 138 A C 2.128 179.721 177.584 0.015 0.000 1.169 138 A CA 1.643 53.690 52.037 0.018 0.000 0.635 138 A CB -0.549 18.460 19.000 0.015 0.000 0.810 138 A HN 0.451 nan 8.150 nan 0.000 0.446 139 A N -1.908 120.919 122.820 0.012 0.000 2.238 139 A HA 0.418 4.736 4.320 -0.003 0.000 0.208 139 A C 1.692 179.288 177.584 0.020 0.000 1.177 139 A CA 1.171 53.214 52.037 0.011 0.000 0.804 139 A CB -0.805 18.196 19.000 0.001 0.000 0.823 139 A HN 1.843 nan 8.150 nan 0.000 0.482 140 G N -1.382 107.435 108.800 0.027 0.000 2.141 140 G HA2 -0.171 3.788 3.960 -0.003 0.000 0.231 140 G HA3 -0.171 3.788 3.960 -0.003 0.000 0.231 140 G C 0.030 174.959 174.900 0.049 0.000 0.984 140 G CA 0.159 45.279 45.100 0.034 0.000 0.660 140 G HN 0.370 nan 8.290 nan 0.000 0.525 141 L N 0.455 121.715 121.223 0.061 0.000 2.421 141 L HA 0.719 5.057 4.340 -0.003 0.000 0.263 141 L C 1.217 178.160 176.870 0.120 0.000 1.122 141 L CA -0.333 54.565 54.840 0.097 0.000 0.804 141 L CB 1.201 43.323 42.059 0.106 0.000 1.150 141 L HN 0.310 nan 8.230 nan 0.000 0.457 142 A N 1.185 124.102 122.820 0.163 0.000 2.332 142 A HA 0.603 4.921 4.320 -0.003 0.000 0.258 142 A C 0.050 177.758 177.584 0.208 0.000 1.087 142 A CA -0.109 52.016 52.037 0.147 0.000 0.802 142 A CB 0.468 19.542 19.000 0.123 0.000 1.042 142 A HN 0.776 nan 8.150 nan 0.000 0.489 143 T N -1.550 113.099 114.554 0.158 0.000 2.933 143 T HA 0.729 5.077 4.350 -0.003 0.000 0.305 143 T C -0.327 174.458 174.700 0.143 0.000 1.092 143 T CA -0.013 62.218 62.100 0.219 0.000 1.008 143 T CB 1.668 70.659 68.868 0.204 0.000 1.102 143 T HN 1.643 nan 8.240 nan 0.000 0.469 144 G N 0.752 109.646 108.800 0.157 0.000 2.619 144 G HA2 0.624 4.582 3.960 -0.003 0.000 0.296 144 G HA3 0.624 4.582 3.960 -0.003 0.000 0.296 144 G C -1.760 173.200 174.900 0.099 0.000 1.334 144 G CA -0.861 44.281 45.100 0.069 0.000 0.934 144 G HN 0.815 nan 8.290 nan 0.000 0.476 145 N N 0.144 118.890 118.700 0.076 0.000 2.549 145 N HA 0.489 5.228 4.740 -0.003 0.000 0.290 145 N C -1.504 174.040 175.510 0.057 0.000 1.122 145 N CA -0.274 52.831 53.050 0.092 0.000 0.885 145 N CB 2.040 40.596 38.487 0.115 0.000 1.455 145 N HN 0.318 nan 8.380 nan 0.000 0.521 146 V N 1.493 121.428 119.914 0.036 0.000 2.656 146 V HA 0.825 4.944 4.120 -0.003 0.000 0.307 146 V C -0.332 175.778 176.094 0.026 0.000 1.051 146 V CA -0.583 61.733 62.300 0.026 0.000 0.893 146 V CB 1.633 33.449 31.823 -0.012 0.000 0.999 146 V HN 0.719 nan 8.190 nan 0.000 0.426 147 S N 1.750 117.472 115.700 0.037 0.000 2.565 147 S HA 0.439 4.907 4.470 -0.003 0.000 0.269 147 S C 0.506 175.126 174.600 0.033 0.000 1.153 147 S CA 0.248 58.466 58.200 0.030 0.000 0.835 147 S CB 2.174 65.401 63.200 0.046 0.000 1.122 147 S HN 0.999 nan 8.310 nan 0.000 0.462 148 T N 0.404 114.968 114.554 0.016 0.000 3.107 148 T HA 0.561 4.909 4.350 -0.003 0.000 0.249 148 T C 0.859 175.582 174.700 0.038 0.000 1.096 148 T CA 0.427 62.537 62.100 0.016 0.000 1.012 148 T CB -0.064 68.793 68.868 -0.018 0.000 0.977 148 T HN 0.891 nan 8.240 nan 0.000 0.527 149 A N 1.427 124.275 122.820 0.045 0.000 2.257 149 A HA 0.554 4.872 4.320 -0.003 0.000 0.290 149 A C 0.041 177.659 177.584 0.056 0.000 1.201 149 A CA -0.835 51.236 52.037 0.057 0.000 0.863 149 A CB 0.324 19.362 19.000 0.064 0.000 1.256 149 A HN 0.508 nan 8.150 nan 0.000 0.506 150 E N -0.428 119.807 120.200 0.058 0.000 2.392 150 E HA 0.135 4.483 4.350 -0.003 0.000 0.264 150 E C 0.315 176.906 176.600 -0.016 0.000 1.024 150 E CA -0.110 56.312 56.400 0.037 0.000 0.903 150 E CB 0.461 30.191 29.700 0.050 0.000 0.963 150 E HN 0.502 nan 8.360 nan 0.000 0.432 151 L N 2.529 123.748 121.223 -0.006 0.000 2.450 151 L HA -0.214 4.124 4.340 -0.003 0.000 0.224 151 L C 1.714 178.501 176.870 -0.137 0.000 1.149 151 L CA 0.989 55.814 54.840 -0.024 0.000 0.816 151 L CB -0.221 41.862 42.059 0.040 0.000 0.932 151 L HN 0.513 nan 8.230 nan 0.000 0.449 152 Q N -1.010 118.606 119.800 -0.307 0.000 2.425 152 Q HA 0.006 4.344 4.340 -0.003 0.000 0.204 152 Q C 0.420 176.059 176.000 -0.601 0.000 0.933 152 Q CA 0.133 55.565 55.803 -0.618 0.000 0.939 152 Q CB -0.072 27.923 28.738 -1.238 0.000 1.044 152 Q HN 0.259 nan 8.270 nan 0.000 0.513 153 D N -0.508 119.709 120.400 -0.305 0.000 2.378 153 D HA 0.090 4.728 4.640 -0.003 0.000 0.238 153 D C 0.973 177.250 176.300 -0.038 0.000 1.180 153 D CA 0.573 54.530 54.000 -0.071 0.000 0.895 153 D CB 0.828 41.653 40.800 0.040 0.000 1.192 153 D HN 0.136 nan 8.370 nan 0.000 0.438 154 A N 2.196 125.034 122.820 0.031 0.000 1.896 154 A HA -0.274 4.045 4.320 -0.003 0.000 0.220 154 A C 2.124 179.706 177.584 -0.004 0.000 1.206 154 A CA 2.779 54.821 52.037 0.008 0.000 0.647 154 A CB -1.190 17.836 19.000 0.043 0.000 0.828 154 A HN 0.724 nan 8.150 nan 0.000 0.455 155 T N 0.284 114.876 114.554 0.064 0.000 2.652 155 T HA -0.088 4.260 4.350 -0.003 0.000 0.267 155 T C -0.129 174.638 174.700 0.112 0.000 1.039 155 T CA 1.723 63.898 62.100 0.126 0.000 1.153 155 T CB -1.197 67.801 68.868 0.216 0.000 0.863 155 T HN 0.587 nan 8.240 nan 0.000 0.428 156 P HA 0.223 nan 4.420 nan 0.000 0.224 156 P C 1.428 178.734 177.300 0.010 0.000 1.157 156 P CA 0.911 64.051 63.100 0.068 0.000 0.799 156 P CB -0.110 31.621 31.700 0.052 0.000 0.809 157 A N 1.142 123.935 122.820 -0.045 0.000 1.933 157 A HA -0.024 4.294 4.320 -0.003 0.000 0.218 157 A C 2.469 179.978 177.584 -0.124 0.000 1.175 157 A CA 1.861 53.840 52.037 -0.096 0.000 0.628 157 A CB -1.555 17.365 19.000 -0.134 0.000 0.814 157 A HN 0.207 nan 8.150 nan 0.000 0.444 158 A N -0.281 122.460 122.820 -0.131 0.000 2.084 158 A HA -0.069 4.249 4.320 -0.003 0.000 0.221 158 A C 2.004 179.469 177.584 -0.199 0.000 1.161 158 A CA 1.500 53.411 52.037 -0.209 0.000 0.653 158 A CB -0.560 18.267 19.000 -0.287 0.000 0.802 158 A HN 0.512 nan 8.150 nan 0.000 0.457 159 L N -0.828 120.341 121.223 -0.090 0.000 2.341 159 L HA -0.034 4.304 4.340 -0.003 0.000 0.214 159 L C 1.880 178.710 176.870 -0.066 0.000 1.115 159 L CA 1.046 55.865 54.840 -0.034 0.000 0.820 159 L CB 0.029 42.147 42.059 0.097 0.000 0.944 159 L HN 0.442 nan 8.230 nan 0.000 0.452 160 V N -5.311 114.540 119.914 -0.105 0.000 3.451 160 V HA 0.552 4.671 4.120 -0.003 0.000 0.288 160 V C 0.531 176.537 176.094 -0.146 0.000 1.502 160 V CA -0.018 62.236 62.300 -0.078 0.000 1.026 160 V CB 0.150 31.965 31.823 -0.012 0.000 0.840 160 V HN 0.080 nan 8.190 nan 0.000 0.437 161 A N 0.231 122.882 122.820 -0.281 0.000 2.423 161 A HA 0.879 5.197 4.320 -0.003 0.000 0.304 161 A C -0.956 176.327 177.584 -0.501 0.000 1.104 161 A CA -0.532 51.351 52.037 -0.256 0.000 0.757 161 A CB 1.102 20.016 19.000 -0.143 0.000 1.313 161 A HN 0.548 nan 8.150 nan 0.000 0.423 162 H N 1.017 120.066 119.070 -0.035 0.000 3.092 162 H HA 0.495 5.049 4.556 -0.003 0.000 0.308 162 H C -1.005 174.311 175.328 -0.020 0.000 1.047 162 H CA -0.336 55.692 56.048 -0.033 0.000 1.466 162 H CB 1.147 30.894 29.762 -0.025 0.000 1.597 162 H HN 0.735 nan 8.280 nan 0.000 0.512 163 V N -0.156 119.789 119.914 0.051 0.000 3.078 163 V HA 0.413 4.531 4.120 -0.003 0.000 0.311 163 V C 1.121 177.241 176.094 0.043 0.000 1.138 163 V CA -0.722 61.605 62.300 0.045 0.000 1.007 163 V CB 1.896 33.733 31.823 0.024 0.000 1.045 163 V HN 0.674 nan 8.190 nan 0.000 0.432 164 T N -1.846 112.755 114.554 0.077 0.000 3.088 164 T HA 0.207 4.555 4.350 -0.003 0.000 0.259 164 T C 0.755 175.537 174.700 0.136 0.000 1.122 164 T CA 0.893 63.080 62.100 0.145 0.000 1.095 164 T CB -0.080 68.881 68.868 0.155 0.000 0.930 164 T HN 1.204 nan 8.240 nan 0.000 0.508 165 S N 0.627 116.368 115.700 0.069 0.000 2.575 165 S HA 0.393 4.862 4.470 -0.003 0.000 0.278 165 S C 0.924 175.545 174.600 0.035 0.000 1.139 165 S CA -1.062 57.172 58.200 0.056 0.000 0.954 165 S CB 1.466 64.703 63.200 0.061 0.000 1.054 165 S HN 0.469 nan 8.310 nan 0.000 0.483 166 R N 3.248 123.764 120.500 0.026 0.000 2.241 166 R HA 0.049 4.387 4.340 -0.003 0.000 0.224 166 R C 1.021 177.413 176.300 0.153 0.000 1.101 166 R CA 1.028 57.164 56.100 0.060 0.000 0.995 166 R CB -0.375 29.953 30.300 0.047 0.000 0.870 166 R HN 0.487 nan 8.270 nan 0.000 0.463 167 K N 0.506 120.957 120.400 0.084 0.000 2.504 167 K HA 0.047 4.365 4.320 -0.003 0.000 0.195 167 K C 0.175 176.818 176.600 0.071 0.000 1.036 167 K CA 0.403 56.705 56.287 0.025 0.000 0.984 167 K CB 0.178 32.651 32.500 -0.045 0.000 0.788 167 K HN 0.158 nan 8.250 nan 0.000 0.488 168 c N 2.403 121.078 118.600 0.125 0.000 3.025 168 c HA 0.140 4.708 4.570 -0.003 0.000 0.547 168 c C 1.314 175.510 174.090 0.176 0.000 1.058 168 c CA -0.917 55.476 56.329 0.106 0.000 1.164 168 c CB -2.224 40.320 42.510 0.057 0.000 1.405 168 c HN 0.355 nan 8.230 nan 0.000 0.610 169 Y N 1.833 122.103 120.300 -0.051 0.000 2.070 169 Y HA 0.057 4.605 4.550 -0.003 0.000 0.280 169 Y C 1.926 177.763 175.900 -0.104 0.000 1.148 169 Y CA 1.800 59.857 58.100 -0.072 0.000 1.125 169 Y CB -0.796 37.628 38.460 -0.060 0.000 0.975 169 Y HN 0.527 nan 8.280 nan 0.000 0.492 170 G N -2.836 106.018 108.800 0.091 0.000 3.211 170 G HA2 0.366 4.324 3.960 -0.003 0.000 0.262 170 G HA3 0.366 4.324 3.960 -0.003 0.000 0.262 170 G C -2.100 172.796 174.900 -0.007 0.000 1.352 170 G CA -1.041 44.051 45.100 -0.014 0.000 1.004 170 G HN -0.169 nan 8.290 nan 0.000 0.559 171 P HA -0.149 nan 4.420 nan 0.000 0.216 171 P C 2.246 179.546 177.300 0.000 0.000 1.157 171 P CA 2.671 65.767 63.100 -0.006 0.000 0.880 171 P CB 0.104 31.800 31.700 -0.006 0.000 0.791 172 S N -0.541 115.159 115.700 -0.001 0.000 2.368 172 S HA -0.093 4.375 4.470 -0.003 0.000 0.224 172 S C 2.138 176.735 174.600 -0.006 0.000 1.029 172 S CA 1.202 59.400 58.200 -0.003 0.000 0.988 172 S CB -1.446 61.751 63.200 -0.006 0.000 0.838 172 S HN 0.123 nan 8.310 nan 0.000 0.462 173 A N 1.836 124.653 122.820 -0.005 0.000 1.929 173 A HA 0.018 4.337 4.320 -0.003 0.000 0.216 173 A C 2.347 179.931 177.584 0.001 0.000 1.176 173 A CA 1.715 53.744 52.037 -0.013 0.000 0.628 173 A CB -1.383 17.603 19.000 -0.024 0.000 0.816 173 A HN 0.501 nan 8.150 nan 0.000 0.444 174 T N 0.195 114.756 114.554 0.011 0.000 2.746 174 T HA -0.107 4.241 4.350 -0.003 0.000 0.267 174 T C 2.227 176.933 174.700 0.010 0.000 1.039 174 T CA 1.685 63.794 62.100 0.015 0.000 1.142 174 T CB -0.297 68.581 68.868 0.016 0.000 0.866 174 T HN 0.471 nan 8.240 nan 0.000 0.444 175 S N 1.643 117.347 115.700 0.006 0.000 2.368 175 S HA -0.163 4.305 4.470 -0.003 0.000 0.225 175 S C 2.205 176.807 174.600 0.003 0.000 1.030 175 S CA 1.581 59.784 58.200 0.005 0.000 0.999 175 S CB -0.282 62.920 63.200 0.003 0.000 0.844 175 S HN 0.846 nan 8.310 nan 0.000 0.459 176 E N 1.021 121.221 120.200 -0.001 0.000 2.140 176 E HA 0.039 4.387 4.350 -0.003 0.000 0.191 176 E C 1.676 178.275 176.600 -0.002 0.000 0.973 176 E CA 0.687 57.084 56.400 -0.003 0.000 0.829 176 E CB -0.104 29.590 29.700 -0.009 0.000 0.781 176 E HN 0.302 nan 8.360 nan 0.000 0.466 177 K N -0.410 119.990 120.400 0.001 0.000 2.308 177 K HA 0.222 4.540 4.320 -0.003 0.000 0.197 177 K C 0.054 176.665 176.600 0.018 0.000 1.049 177 K CA 0.413 56.703 56.287 0.006 0.000 0.991 177 K CB 0.812 33.313 32.500 0.002 0.000 0.836 177 K HN 0.065 nan 8.250 nan 0.000 0.500 178 c N 1.915 120.527 118.600 0.020 0.000 3.276 178 c HA 0.294 4.862 4.570 -0.003 0.000 0.226 178 c C -1.952 172.151 174.090 0.022 0.000 1.502 178 c CA -1.460 54.886 56.329 0.028 0.000 1.488 178 c CB 0.202 42.732 42.510 0.035 0.000 2.014 178 c HN 0.220 nan 8.230 nan 0.000 0.492 179 P HA -0.153 nan 4.420 nan 0.000 0.216 179 P C 1.766 179.074 177.300 0.014 0.000 1.157 179 P CA 2.028 65.135 63.100 0.012 0.000 0.880 179 P CB 0.131 31.836 31.700 0.008 0.000 0.791 180 G N -1.381 107.430 108.800 0.017 0.000 2.471 180 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.219 180 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.219 180 G C 1.170 176.082 174.900 0.020 0.000 1.125 180 G CA 0.731 45.842 45.100 0.017 0.000 0.775 180 G HN 0.352 nan 8.290 nan 0.000 0.548 181 N N 0.119 118.834 118.700 0.025 0.000 2.325 181 N HA 0.321 5.059 4.740 -0.003 0.000 0.182 181 N C 1.000 176.524 175.510 0.023 0.000 1.088 181 N CA 0.086 53.153 53.050 0.028 0.000 0.879 181 N CB 0.391 38.899 38.487 0.035 0.000 0.983 181 N HN 0.272 nan 8.380 nan 0.000 0.471 182 A N 0.846 123.677 122.820 0.019 0.000 2.567 182 A HA -0.015 4.304 4.320 -0.003 0.000 0.240 182 A C 1.249 178.843 177.584 0.017 0.000 1.053 182 A CA -0.131 51.916 52.037 0.016 0.000 0.755 182 A CB 0.085 19.093 19.000 0.013 0.000 0.978 182 A HN 0.275 nan 8.150 nan 0.000 0.507 183 L N 2.090 123.325 121.223 0.020 0.000 2.017 183 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 183 L C 2.631 179.512 176.870 0.020 0.000 1.073 183 L CA 2.622 57.477 54.840 0.025 0.000 0.745 183 L CB -0.506 41.574 42.059 0.035 0.000 0.894 183 L HN 0.894 nan 8.230 nan 0.000 0.432 184 E N -0.600 119.610 120.200 0.017 0.000 2.472 184 E HA -0.247 4.101 4.350 -0.003 0.000 0.200 184 E C 1.242 177.847 176.600 0.008 0.000 1.046 184 E CA 0.980 57.387 56.400 0.011 0.000 0.871 184 E CB -0.137 29.569 29.700 0.010 0.000 0.806 184 E HN 0.355 nan 8.360 nan 0.000 0.533 185 K N -0.372 120.033 120.400 0.009 0.000 2.399 185 K HA 0.247 4.565 4.320 -0.003 0.000 0.204 185 K C 0.701 177.305 176.600 0.006 0.000 1.023 185 K CA 0.545 56.836 56.287 0.006 0.000 1.127 185 K CB 0.699 33.203 32.500 0.007 0.000 0.856 185 K HN 0.273 nan 8.250 nan 0.000 0.514 186 G N -0.429 108.376 108.800 0.008 0.000 2.176 186 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.253 186 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.253 186 G C 0.508 175.414 174.900 0.010 0.000 0.979 186 G CA -0.149 44.955 45.100 0.007 0.000 0.641 186 G HN 0.524 nan 8.290 nan 0.000 0.530 187 G N -0.708 108.100 108.800 0.014 0.000 2.563 187 G HA2 0.515 4.473 3.960 -0.003 0.000 0.283 187 G HA3 0.515 4.473 3.960 -0.003 0.000 0.283 187 G C 0.887 175.801 174.900 0.023 0.000 1.309 187 G CA 0.242 45.352 45.100 0.016 0.000 1.022 187 G HN 0.301 nan 8.290 nan 0.000 0.501 188 K N -0.457 119.959 120.400 0.026 0.000 2.288 188 K HA 0.247 4.565 4.320 -0.003 0.000 0.201 188 K C 1.151 177.774 176.600 0.040 0.000 1.048 188 K CA 0.854 57.162 56.287 0.035 0.000 0.956 188 K CB -0.031 32.493 32.500 0.040 0.000 0.746 188 K HN 0.897 nan 8.250 nan 0.000 0.461 189 G N 0.666 109.484 108.800 0.032 0.000 2.423 189 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.684 189 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.684 189 G C -0.476 174.430 174.900 0.010 0.000 1.309 189 G CA -0.497 44.617 45.100 0.022 0.000 0.950 189 G HN 0.161 nan 8.290 nan 0.000 0.587 190 S N -0.840 114.856 115.700 -0.007 0.000 2.617 190 S HA 0.520 4.988 4.470 -0.003 0.000 0.259 190 S C 1.883 176.455 174.600 -0.046 0.000 1.301 190 S CA 0.116 58.305 58.200 -0.017 0.000 0.984 190 S CB 0.766 63.950 63.200 -0.027 0.000 0.954 190 S HN 0.925 nan 8.310 nan 0.000 0.572 191 I N 0.976 121.512 120.570 -0.057 0.000 2.151 191 I HA -0.244 3.925 4.170 -0.003 0.000 0.243 191 I C 2.708 178.728 176.117 -0.162 0.000 1.080 191 I CA 1.905 63.140 61.300 -0.107 0.000 1.339 191 I CB -1.161 36.753 38.000 -0.143 0.000 1.039 191 I HN 0.749 nan 8.210 nan 0.000 0.409 192 T N -0.087 114.327 114.554 -0.232 0.000 2.788 192 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 192 T C 1.719 176.249 174.700 -0.282 0.000 1.044 192 T CA 1.410 63.286 62.100 -0.373 0.000 1.139 192 T CB -0.305 68.207 68.868 -0.595 0.000 0.867 192 T HN 0.443 nan 8.240 nan 0.000 0.454 193 E N 1.154 121.245 120.200 -0.181 0.000 2.072 193 E HA -0.125 4.223 4.350 -0.003 0.000 0.191 193 E C 2.550 179.117 176.600 -0.055 0.000 0.985 193 E CA 0.908 57.244 56.400 -0.105 0.000 0.801 193 E CB -0.128 29.546 29.700 -0.045 0.000 0.750 193 E HN 0.569 nan 8.360 nan 0.000 0.452 194 Q N 0.524 120.300 119.800 -0.039 0.000 2.167 194 Q HA -0.113 4.225 4.340 -0.003 0.000 0.202 194 Q C 2.409 178.406 176.000 -0.005 0.000 0.970 194 Q CA 0.667 56.471 55.803 0.003 0.000 0.855 194 Q CB -0.110 28.640 28.738 0.021 0.000 0.911 194 Q HN 0.315 nan 8.270 nan 0.000 0.438 195 L N 0.619 121.812 121.223 -0.050 0.000 2.017 195 L HA -0.206 4.132 4.340 -0.003 0.000 0.208 195 L C 2.068 178.945 176.870 0.011 0.000 1.073 195 L CA 1.225 56.048 54.840 -0.028 0.000 0.745 195 L CB -0.145 41.874 42.059 -0.067 0.000 0.894 195 L HN 0.218 nan 8.230 nan 0.000 0.432 196 L N 0.022 121.222 121.223 -0.039 0.000 2.131 196 L HA -0.205 4.133 4.340 -0.003 0.000 0.210 196 L C 2.267 179.201 176.870 0.106 0.000 1.092 196 L CA 0.991 55.819 54.840 -0.021 0.000 0.759 196 L CB -0.770 41.208 42.059 -0.135 0.000 0.903 196 L HN 0.416 nan 8.230 nan 0.000 0.435 197 N N 0.258 118.998 118.700 0.065 0.000 2.216 197 N HA -0.078 4.661 4.740 -0.003 0.000 0.183 197 N C 1.932 177.502 175.510 0.100 0.000 1.017 197 N CA 1.306 54.410 53.050 0.090 0.000 0.861 197 N CB -0.200 38.337 38.487 0.084 0.000 0.986 197 N HN 0.260 nan 8.380 nan 0.000 0.428 198 A N 0.955 123.831 122.820 0.094 0.000 1.908 198 A HA -0.115 4.203 4.320 -0.003 0.000 0.218 198 A C 1.093 178.739 177.584 0.104 0.000 1.181 198 A CA 1.062 53.154 52.037 0.092 0.000 0.627 198 A CB -0.493 18.555 19.000 0.080 0.000 0.818 198 A HN 0.408 nan 8.150 nan 0.000 0.445 199 R N -1.874 118.722 120.500 0.159 0.000 3.209 199 R HA -0.154 4.184 4.340 -0.003 0.000 0.252 199 R C 0.064 176.420 176.300 0.094 0.000 0.958 199 R CA 0.134 56.325 56.100 0.152 0.000 0.651 199 R CB -1.995 28.330 30.300 0.042 0.000 1.142 199 R HN 0.920 nan 8.270 nan 0.000 0.441 200 A N 0.853 123.751 122.820 0.129 0.000 2.386 200 A HA 0.123 4.441 4.320 -0.003 0.000 0.248 200 A C 1.075 178.706 177.584 0.079 0.000 1.082 200 A CA 0.075 52.174 52.037 0.104 0.000 0.789 200 A CB 0.311 19.383 19.000 0.120 0.000 1.025 200 A HN 0.553 nan 8.150 nan 0.000 0.490 201 D N -0.057 120.372 120.400 0.049 0.000 2.144 201 D HA -0.048 4.591 4.640 -0.003 0.000 0.199 201 D C 0.048 176.359 176.300 0.018 0.000 0.984 201 D CA 1.589 55.596 54.000 0.012 0.000 0.834 201 D CB 0.014 40.812 40.800 -0.002 0.000 0.955 201 D HN 0.216 nan 8.370 nan 0.000 0.465 202 V N 0.884 120.817 119.914 0.031 0.000 2.482 202 V HA 0.273 4.391 4.120 -0.003 0.000 0.295 202 V C -0.354 175.769 176.094 0.050 0.000 1.026 202 V CA -0.525 61.789 62.300 0.024 0.000 0.856 202 V CB 2.150 33.955 31.823 -0.029 0.000 1.001 202 V HN -0.137 nan 8.190 nan 0.000 0.424 203 T N 6.626 121.215 114.554 0.058 0.000 2.879 203 T HA 0.784 5.132 4.350 -0.003 0.000 0.290 203 T C -0.745 173.979 174.700 0.040 0.000 0.993 203 T CA -0.384 61.749 62.100 0.055 0.000 0.975 203 T CB 1.227 70.131 68.868 0.060 0.000 0.981 203 T HN 0.400 nan 8.240 nan 0.000 0.439 204 L N 2.228 123.493 121.223 0.070 0.000 2.455 204 L HA 0.905 5.243 4.340 -0.003 0.000 0.264 204 L C 0.405 177.374 176.870 0.165 0.000 0.968 204 L CA -0.650 54.283 54.840 0.155 0.000 0.827 204 L CB 2.290 44.496 42.059 0.245 0.000 1.317 204 L HN 0.925 nan 8.230 nan 0.000 0.407 205 G N 0.891 109.818 108.800 0.212 0.000 2.336 205 G HA2 0.487 4.445 3.960 -0.003 0.000 0.286 205 G HA3 0.487 4.445 3.960 -0.003 0.000 0.286 205 G C -1.028 173.964 174.900 0.154 0.000 1.269 205 G CA 0.016 45.225 45.100 0.182 0.000 0.873 205 G HN 0.819 nan 8.290 nan 0.000 0.494 206 G N -2.225 106.636 108.800 0.102 0.000 2.736 206 G HA2 0.639 4.598 3.960 -0.003 0.000 0.229 206 G HA3 0.639 4.598 3.960 -0.003 0.000 0.229 206 G C 1.046 175.977 174.900 0.052 0.000 1.380 206 G CA 0.561 45.705 45.100 0.074 0.000 1.040 206 G HN 2.382 nan 8.290 nan 0.000 0.568 207 G N -2.144 106.697 108.800 0.069 0.000 2.130 207 G HA2 0.133 4.091 3.960 -0.003 0.000 0.216 207 G HA3 0.133 4.091 3.960 -0.003 0.000 0.216 207 G C 1.138 176.141 174.900 0.172 0.000 0.999 207 G CA 1.030 46.195 45.100 0.107 0.000 0.686 207 G HN 1.586 nan 8.290 nan 0.000 0.515 208 A N -0.029 122.838 122.820 0.079 0.000 2.015 208 A HA 0.108 4.426 4.320 -0.003 0.000 0.219 208 A C 2.139 179.813 177.584 0.149 0.000 1.163 208 A CA 2.334 54.404 52.037 0.055 0.000 0.646 208 A CB -0.327 18.637 19.000 -0.060 0.000 0.806 208 A HN 0.590 nan 8.150 nan 0.000 0.448 209 K N -0.610 119.861 120.400 0.118 0.000 2.034 209 K HA -0.196 4.123 4.320 -0.003 0.000 0.214 209 K C 1.907 178.576 176.600 0.114 0.000 1.051 209 K CA 2.098 58.446 56.287 0.101 0.000 0.931 209 K CB -0.417 32.135 32.500 0.088 0.000 0.715 209 K HN 0.443 nan 8.250 nan 0.000 0.446 210 T N 0.537 115.167 114.554 0.127 0.000 2.881 210 T HA -0.093 4.255 4.350 -0.003 0.000 0.270 210 T C 1.277 175.974 174.700 -0.005 0.000 1.068 210 T CA 1.049 63.179 62.100 0.049 0.000 1.131 210 T CB -0.246 68.625 68.868 0.005 0.000 0.871 210 T HN 0.175 nan 8.240 nan 0.000 0.479 211 F N 1.333 121.257 119.950 -0.043 0.000 2.722 211 F HA 0.154 4.679 4.527 -0.003 0.000 0.298 211 F C 2.239 178.010 175.800 -0.048 0.000 1.175 211 F CA 0.093 58.053 58.000 -0.068 0.000 1.462 211 F CB -0.411 38.526 39.000 -0.104 0.000 1.111 211 F HN 0.149 nan 8.300 nan 0.000 0.592 212 A N -0.801 122.089 122.820 0.117 0.000 2.072 212 A HA -0.023 4.296 4.320 -0.003 0.000 0.216 212 A C 1.161 178.768 177.584 0.038 0.000 1.156 212 A CA 0.150 52.227 52.037 0.066 0.000 0.701 212 A CB -0.390 18.640 19.000 0.051 0.000 0.816 212 A HN 0.274 nan 8.150 nan 0.000 0.458 213 E N 0.654 120.866 120.200 0.019 0.000 2.425 213 E HA 0.268 4.616 4.350 -0.003 0.000 0.258 213 E C -0.007 176.598 176.600 0.007 0.000 1.151 213 E CA 0.609 57.011 56.400 0.005 0.000 0.958 213 E CB 0.394 30.085 29.700 -0.014 0.000 0.968 213 E HN 0.458 nan 8.360 nan 0.000 0.451 214 T N -1.932 112.629 114.554 0.013 0.000 2.855 214 T HA 0.609 4.957 4.350 -0.003 0.000 0.281 214 T C -0.191 174.525 174.700 0.027 0.000 1.007 214 T CA -1.103 61.013 62.100 0.026 0.000 1.009 214 T CB 1.657 70.544 68.868 0.031 0.000 0.983 214 T HN 0.491 nan 8.240 nan 0.000 0.455 215 A N 2.158 125.006 122.820 0.047 0.000 2.462 215 A HA 0.467 4.785 4.320 -0.003 0.000 0.243 215 A C 1.561 179.174 177.584 0.049 0.000 1.076 215 A CA 0.014 52.085 52.037 0.057 0.000 0.773 215 A CB -0.129 18.937 19.000 0.110 0.000 1.010 215 A HN 1.191 nan 8.150 nan 0.000 0.493 216 T N -0.904 113.672 114.554 0.037 0.000 3.081 216 T HA 0.509 4.857 4.350 -0.003 0.000 0.255 216 T C 0.591 175.308 174.700 0.027 0.000 1.113 216 T CA 0.913 63.029 62.100 0.027 0.000 1.082 216 T CB -0.230 68.650 68.868 0.019 0.000 0.939 216 T HN 1.742 nan 8.240 nan 0.000 0.506 217 A N -0.578 122.264 122.820 0.038 0.000 2.524 217 A HA 0.806 5.125 4.320 -0.003 0.000 0.303 217 A C 0.363 177.972 177.584 0.041 0.000 1.195 217 A CA -0.258 51.795 52.037 0.027 0.000 0.651 217 A CB 0.547 19.558 19.000 0.019 0.000 1.323 217 A HN 1.530 nan 8.150 nan 0.000 0.479 218 G N -0.830 107.978 108.800 0.012 0.000 2.828 218 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.463 218 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.463 218 G C 0.500 175.345 174.900 -0.092 0.000 1.394 218 G CA 0.797 45.894 45.100 -0.005 0.000 0.862 218 G HN 1.432 nan 8.290 nan 0.000 0.540 219 E N -0.887 119.148 120.200 -0.276 0.000 2.171 219 E HA -0.111 4.237 4.350 -0.003 0.000 0.197 219 E C 0.905 177.133 176.600 -0.621 0.000 0.997 219 E CA 1.749 57.763 56.400 -0.644 0.000 0.810 219 E CB -0.058 28.857 29.700 -1.308 0.000 0.738 219 E HN 0.544 nan 8.360 nan 0.000 0.467 220 W N 1.947 123.255 121.300 0.014 0.000 2.764 220 W HA 0.224 4.883 4.660 -0.001 0.000 0.427 220 W C 0.211 176.736 176.519 0.010 0.000 0.896 220 W CA -0.737 56.617 57.345 0.015 0.000 2.307 220 W CB -0.418 29.056 29.460 0.022 0.000 1.192 220 W HN 0.134 nan 8.180 nan 0.000 0.731 221 Q N 0.133 120.010 119.800 0.128 0.000 2.386 221 Q HA 0.281 4.619 4.340 -0.003 0.000 0.282 221 Q C 1.516 177.564 176.000 0.080 0.000 1.050 221 Q CA 2.060 57.914 55.803 0.085 0.000 0.918 221 Q CB 0.780 29.538 28.738 0.034 0.000 1.266 221 Q HN 0.465 nan 8.270 nan 0.000 0.423 222 G N 2.572 111.411 108.800 0.065 0.000 2.328 222 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.256 222 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.256 222 G C -0.307 174.633 174.900 0.066 0.000 1.014 222 G CA 0.797 45.929 45.100 0.055 0.000 0.620 222 G HN 0.721 nan 8.290 nan 0.000 0.530 223 K N 0.980 121.438 120.400 0.097 0.000 2.123 223 K HA 0.658 4.976 4.320 -0.003 0.000 0.248 223 K C 0.541 177.185 176.600 0.074 0.000 0.969 223 K CA -0.097 56.245 56.287 0.091 0.000 0.882 223 K CB 1.273 33.845 32.500 0.119 0.000 1.080 223 K HN 0.407 nan 8.250 nan 0.000 0.441 224 T N -0.764 113.822 114.554 0.053 0.000 2.855 224 T HA 0.049 4.398 4.350 -0.003 0.000 0.314 224 T C 1.415 176.135 174.700 0.034 0.000 1.077 224 T CA -0.478 61.647 62.100 0.042 0.000 1.095 224 T CB 0.204 69.097 68.868 0.042 0.000 0.987 224 T HN 0.601 nan 8.240 nan 0.000 0.546 225 L N 0.414 121.652 121.223 0.025 0.000 2.191 225 L HA -0.018 4.320 4.340 -0.003 0.000 0.212 225 L C 3.166 180.108 176.870 0.120 0.000 1.103 225 L CA 1.271 56.114 54.840 0.004 0.000 0.769 225 L CB -0.604 41.375 42.059 -0.133 0.000 0.908 225 L HN 0.768 nan 8.230 nan 0.000 0.438 226 R N 0.590 121.183 120.500 0.155 0.000 2.073 226 R HA -0.172 4.167 4.340 -0.003 0.000 0.234 226 R C 2.151 178.442 176.300 -0.015 0.000 1.134 226 R CA 1.555 57.691 56.100 0.061 0.000 0.952 226 R CB -0.025 30.281 30.300 0.009 0.000 0.850 226 R HN 0.410 nan 8.270 nan 0.000 0.433 227 E N 0.167 120.366 120.200 -0.001 0.000 2.051 227 E HA -0.290 4.058 4.350 -0.003 0.000 0.192 227 E C 2.064 178.632 176.600 -0.053 0.000 0.991 227 E CA 1.409 57.806 56.400 -0.006 0.000 0.799 227 E CB -0.150 29.568 29.700 0.031 0.000 0.748 227 E HN 0.446 nan 8.360 nan 0.000 0.449 228 Q N 0.816 120.551 119.800 -0.110 0.000 2.112 228 Q HA -0.240 4.098 4.340 -0.003 0.000 0.206 228 Q C 2.142 177.937 176.000 -0.343 0.000 0.987 228 Q CA 1.704 57.285 55.803 -0.370 0.000 0.858 228 Q CB -0.168 28.326 28.738 -0.406 0.000 0.905 228 Q HN 0.246 nan 8.270 nan 0.000 0.420 229 A N 1.237 123.942 122.820 -0.192 0.000 1.865 229 A HA -0.282 4.036 4.320 -0.003 0.000 0.217 229 A C 2.036 179.626 177.584 0.009 0.000 1.191 229 A CA 1.903 53.846 52.037 -0.156 0.000 0.623 229 A CB -0.776 18.077 19.000 -0.245 0.000 0.826 229 A HN 0.707 nan 8.150 nan 0.000 0.444 230 Q N -0.540 119.243 119.800 -0.028 0.000 2.119 230 Q HA -0.014 4.324 4.340 -0.003 0.000 0.201 230 Q C 2.200 178.213 176.000 0.020 0.000 0.972 230 Q CA 1.313 57.123 55.803 0.012 0.000 0.847 230 Q CB -0.566 28.168 28.738 -0.007 0.000 0.903 230 Q HN 0.572 nan 8.270 nan 0.000 0.433 231 A N 2.208 125.023 122.820 -0.009 0.000 1.933 231 A HA -0.150 4.169 4.320 -0.003 0.000 0.218 231 A C 1.981 179.590 177.584 0.041 0.000 1.175 231 A CA 1.222 53.280 52.037 0.035 0.000 0.628 231 A CB -0.351 18.687 19.000 0.062 0.000 0.814 231 A HN 0.296 nan 8.150 nan 0.000 0.444 232 R N -1.306 119.171 120.500 -0.038 0.000 2.320 232 R HA 0.265 4.604 4.340 -0.003 0.000 0.211 232 R C 1.066 177.359 176.300 -0.012 0.000 0.931 232 R CA 0.486 56.581 56.100 -0.008 0.000 1.071 232 R CB -0.058 30.178 30.300 -0.107 0.000 1.025 232 R HN 0.671 nan 8.270 nan 0.000 0.495 233 G N 0.107 108.914 108.800 0.011 0.000 2.141 233 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.231 233 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.231 233 G C -0.249 174.604 174.900 -0.078 0.000 0.984 233 G CA -0.507 44.566 45.100 -0.046 0.000 0.660 233 G HN 0.278 nan 8.290 nan 0.000 0.525 234 Y N 1.088 121.349 120.300 -0.065 0.000 2.336 234 Y HA 0.435 4.983 4.550 -0.003 0.000 0.331 234 Y C 1.319 177.174 175.900 -0.075 0.000 1.211 234 Y CA 0.219 58.276 58.100 -0.072 0.000 1.346 234 Y CB 0.659 39.064 38.460 -0.091 0.000 1.271 234 Y HN 0.232 nan 8.280 nan 0.000 0.538 235 Q N 3.207 123.061 119.800 0.091 0.000 2.349 235 Q HA 0.312 4.650 4.340 -0.003 0.000 0.254 235 Q C -1.313 174.685 176.000 -0.004 0.000 0.980 235 Q CA -0.733 55.082 55.803 0.021 0.000 0.924 235 Q CB 1.066 29.803 28.738 -0.001 0.000 1.209 235 Q HN 0.418 nan 8.270 nan 0.000 0.445 236 L N 3.036 124.229 121.223 -0.051 0.000 2.312 236 L HA 0.448 4.787 4.340 -0.003 0.000 0.281 236 L C -0.478 176.312 176.870 -0.133 0.000 1.070 236 L CA -0.218 54.541 54.840 -0.135 0.000 0.805 236 L CB 1.660 43.619 42.059 -0.167 0.000 1.174 236 L HN 0.369 nan 8.230 nan 0.000 0.434 237 V N 1.548 121.343 119.914 -0.199 0.000 2.925 237 V HA 0.559 4.677 4.120 -0.003 0.000 0.311 237 V C -0.114 175.798 176.094 -0.305 0.000 1.104 237 V CA -0.072 62.133 62.300 -0.158 0.000 0.954 237 V CB 2.397 34.177 31.823 -0.071 0.000 1.022 237 V HN 0.844 nan 8.190 nan 0.000 0.427 238 S N 0.367 115.968 115.700 -0.165 0.000 2.993 238 S HA 0.370 4.839 4.470 -0.003 0.000 0.257 238 S C -0.500 174.173 174.600 0.122 0.000 0.997 238 S CA -0.118 57.960 58.200 -0.203 0.000 1.191 238 S CB 0.063 63.154 63.200 -0.182 0.000 1.143 238 S HN 0.899 nan 8.310 nan 0.000 0.655 239 D N -0.399 120.166 120.400 0.274 0.000 2.643 239 D HA 0.719 5.357 4.640 -0.003 0.000 0.283 239 D C 0.887 177.321 176.300 0.224 0.000 1.242 239 D CA -0.360 53.800 54.000 0.266 0.000 0.863 239 D CB 0.719 41.586 40.800 0.111 0.000 1.382 239 D HN -0.002 nan 8.370 nan 0.000 0.444 240 A N 0.106 122.961 122.820 0.060 0.000 1.930 240 A HA 0.201 4.519 4.320 -0.003 0.000 0.217 240 A C 2.122 179.714 177.584 0.013 0.000 1.175 240 A CA 2.250 54.276 52.037 -0.018 0.000 0.627 240 A CB -1.297 17.659 19.000 -0.074 0.000 0.815 240 A HN 0.723 nan 8.150 nan 0.000 0.443 241 A N 0.001 122.835 122.820 0.022 0.000 1.851 241 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 241 A C 2.456 180.055 177.584 0.025 0.000 1.195 241 A CA 2.261 54.308 52.037 0.016 0.000 0.622 241 A CB -1.102 17.907 19.000 0.014 0.000 0.831 241 A HN 0.510 nan 8.150 nan 0.000 0.444 242 S N -0.197 115.528 115.700 0.042 0.000 2.370 242 S HA -0.196 4.272 4.470 -0.003 0.000 0.226 242 S C 1.855 176.486 174.600 0.051 0.000 1.033 242 S CA 1.532 59.756 58.200 0.040 0.000 1.011 242 S CB -0.608 62.617 63.200 0.041 0.000 0.852 242 S HN 0.489 nan 8.310 nan 0.000 0.457 243 L N 2.917 124.197 121.223 0.095 0.000 2.042 243 L HA -0.103 4.236 4.340 -0.003 0.000 0.210 243 L C 1.668 178.556 176.870 0.030 0.000 1.076 243 L CA 1.775 56.673 54.840 0.096 0.000 0.749 243 L CB -0.913 41.221 42.059 0.125 0.000 0.893 243 L HN 0.164 nan 8.230 nan 0.000 0.432 244 N N -0.847 117.859 118.700 0.010 0.000 2.309 244 N HA -0.102 4.637 4.740 -0.003 0.000 0.182 244 N C 1.795 177.302 175.510 -0.005 0.000 1.018 244 N CA 1.280 54.325 53.050 -0.007 0.000 0.876 244 N CB -0.170 38.309 38.487 -0.013 0.000 0.972 244 N HN 0.373 nan 8.380 nan 0.000 0.434 245 S N 0.351 116.053 115.700 0.003 0.000 2.447 245 S HA -0.000 4.468 4.470 -0.003 0.000 0.233 245 S C 0.961 175.559 174.600 -0.004 0.000 1.006 245 S CA 0.134 58.334 58.200 -0.000 0.000 0.957 245 S CB 0.131 63.332 63.200 0.003 0.000 0.773 245 S HN 0.030 nan 8.310 nan 0.000 0.507 246 V N 3.129 123.042 119.914 -0.002 0.000 2.585 246 V HA 0.085 4.203 4.120 -0.003 0.000 0.296 246 V C 1.332 177.417 176.094 -0.016 0.000 1.035 246 V CA 0.794 63.089 62.300 -0.008 0.000 1.084 246 V CB 0.904 32.723 31.823 -0.006 0.000 0.953 246 V HN 0.543 nan 8.190 nan 0.000 0.483 247 T N 0.354 114.897 114.554 -0.018 0.000 3.004 247 T HA 0.300 4.648 4.350 -0.003 0.000 0.266 247 T C 0.127 174.812 174.700 -0.025 0.000 0.986 247 T CA -0.015 62.072 62.100 -0.021 0.000 0.902 247 T CB 0.008 68.867 68.868 -0.015 0.000 1.118 247 T HN 0.835 nan 8.240 nan 0.000 0.522 248 E N 0.219 120.403 120.200 -0.027 0.000 2.363 248 E HA 0.668 5.016 4.350 -0.003 0.000 0.281 248 E C -1.812 174.767 176.600 -0.035 0.000 0.953 248 E CA -1.513 54.869 56.400 -0.031 0.000 0.778 248 E CB 1.585 31.271 29.700 -0.024 0.000 1.220 248 E HN 0.184 nan 8.360 nan 0.000 0.431 249 A N 2.805 125.600 122.820 -0.042 0.000 2.402 249 A HA 0.755 5.073 4.320 -0.003 0.000 0.291 249 A C -1.298 176.259 177.584 -0.044 0.000 1.051 249 A CA -0.548 51.463 52.037 -0.043 0.000 0.716 249 A CB 0.833 19.807 19.000 -0.043 0.000 1.223 249 A HN 0.826 nan 8.150 nan 0.000 0.425 250 N N 0.667 119.337 118.700 -0.051 0.000 3.277 250 N HA 0.234 4.972 4.740 -0.003 0.000 0.278 250 N C 0.217 175.686 175.510 -0.069 0.000 1.544 250 N CA -0.705 52.318 53.050 -0.045 0.000 0.869 250 N CB 0.328 38.796 38.487 -0.032 0.000 1.584 250 N HN 0.158 nan 8.380 nan 0.000 0.564 251 Q N -0.546 119.221 119.800 -0.055 0.000 2.297 251 Q HA -0.102 4.236 4.340 -0.003 0.000 0.208 251 Q C 0.891 176.830 176.000 -0.101 0.000 0.981 251 Q CA 1.752 57.510 55.803 -0.075 0.000 0.876 251 Q CB -0.276 28.438 28.738 -0.040 0.000 0.921 251 Q HN 0.621 nan 8.270 nan 0.000 0.446 252 Q N 0.299 120.051 119.800 -0.079 0.000 2.123 252 Q HA -0.030 4.308 4.340 -0.003 0.000 0.196 252 Q C 0.097 176.033 176.000 -0.107 0.000 0.958 252 Q CA 1.061 56.818 55.803 -0.077 0.000 0.841 252 Q CB 0.379 29.090 28.738 -0.046 0.000 0.915 252 Q HN 0.053 nan 8.270 nan 0.000 0.455 253 K N 0.644 120.981 120.400 -0.104 0.000 2.877 253 K HA 0.270 4.588 4.320 -0.003 0.000 0.176 253 K C -2.647 173.878 176.600 -0.125 0.000 1.075 253 K CA -1.521 54.701 56.287 -0.109 0.000 0.939 253 K CB 1.148 33.611 32.500 -0.061 0.000 1.237 253 K HN 0.012 nan 8.250 nan 0.000 0.607 254 P HA -0.024 nan 4.420 nan 0.000 0.269 254 P C -0.578 176.707 177.300 -0.025 0.000 1.209 254 P CA -0.579 62.415 63.100 -0.176 0.000 0.776 254 P CB 0.926 32.385 31.700 -0.402 0.000 0.876 255 L N 4.124 125.374 121.223 0.045 0.000 2.312 255 L HA 0.516 4.854 4.340 -0.003 0.000 0.281 255 L C -0.856 176.077 176.870 0.105 0.000 1.070 255 L CA -0.585 54.293 54.840 0.064 0.000 0.805 255 L CB 0.678 42.749 42.059 0.019 0.000 1.174 255 L HN 0.220 nan 8.230 nan 0.000 0.434 256 L N 4.827 126.069 121.223 0.030 0.000 2.446 256 L HA 0.774 5.113 4.340 -0.003 0.000 0.268 256 L C -0.364 176.357 176.870 -0.248 0.000 0.975 256 L CA 0.004 54.782 54.840 -0.104 0.000 0.848 256 L CB 1.528 43.448 42.059 -0.231 0.000 1.225 256 L HN 0.677 nan 8.230 nan 0.000 0.410 257 G N 5.884 114.509 108.800 -0.292 0.000 2.384 257 G HA2 0.573 4.531 3.960 -0.003 0.000 0.316 257 G HA3 0.573 4.531 3.960 -0.003 0.000 0.316 257 G C -1.110 173.245 174.900 -0.909 0.000 1.160 257 G CA -0.421 44.280 45.100 -0.666 0.000 0.936 257 G HN 0.529 nan 8.290 nan 0.000 0.455 258 L N 3.143 123.788 121.223 -0.963 0.000 2.313 258 L HA 0.344 4.682 4.340 -0.003 0.000 0.273 258 L C -0.006 176.484 176.870 -0.633 0.000 1.028 258 L CA -0.674 53.779 54.840 -0.645 0.000 0.871 258 L CB 0.904 42.655 42.059 -0.514 0.000 1.242 258 L HN 0.552 nan 8.230 nan 0.000 0.434 259 F N 1.465 121.375 119.950 -0.066 0.000 2.727 259 F HA 0.452 4.977 4.527 -0.003 0.000 0.302 259 F C 1.125 176.907 175.800 -0.030 0.000 1.097 259 F CA -0.189 57.783 58.000 -0.046 0.000 1.330 259 F CB 0.304 39.280 39.000 -0.040 0.000 1.084 259 F HN 0.458 nan 8.300 nan 0.000 0.578 260 A N -0.740 122.133 122.820 0.088 0.000 2.601 260 A HA 0.464 4.782 4.320 -0.003 0.000 0.291 260 A C -0.223 177.383 177.584 0.037 0.000 1.075 260 A CA -0.574 51.503 52.037 0.067 0.000 0.671 260 A CB 0.296 19.346 19.000 0.083 0.000 1.277 260 A HN -0.056 nan 8.150 nan 0.000 0.417 261 D N -0.179 120.245 120.400 0.040 0.000 2.103 261 D HA 0.214 4.853 4.640 -0.003 0.000 0.199 261 D C 1.482 177.821 176.300 0.066 0.000 0.978 261 D CA 2.518 56.544 54.000 0.044 0.000 0.829 261 D CB 0.128 40.952 40.800 0.039 0.000 0.981 261 D HN 0.695 nan 8.370 nan 0.000 0.464 262 G N -0.727 108.113 108.800 0.066 0.000 3.434 262 G HA2 0.153 4.111 3.960 -0.003 0.000 0.197 262 G HA3 0.153 4.111 3.960 -0.003 0.000 0.197 262 G C -0.022 174.924 174.900 0.077 0.000 1.559 262 G CA -0.409 44.740 45.100 0.081 0.000 0.852 262 G HN 0.011 nan 8.290 nan 0.000 0.682 263 N N 0.717 119.460 118.700 0.071 0.000 2.530 263 N HA 0.280 5.018 4.740 -0.003 0.000 0.277 263 N C 0.216 175.759 175.510 0.056 0.000 1.168 263 N CA -0.053 53.035 53.050 0.064 0.000 0.979 263 N CB 1.172 39.694 38.487 0.059 0.000 1.141 263 N HN 0.278 nan 8.380 nan 0.000 0.459 264 M N 1.729 121.362 119.600 0.055 0.000 2.232 264 M HA 0.146 4.624 4.480 -0.003 0.000 0.321 264 M C -1.734 174.581 176.300 0.024 0.000 1.101 264 M CA -1.048 54.281 55.300 0.047 0.000 1.181 264 M CB -0.148 32.477 32.600 0.042 0.000 1.432 264 M HN 0.278 nan 8.290 nan 0.000 0.457 265 P HA 0.100 nan 4.420 nan 0.000 0.269 265 P C -0.799 176.498 177.300 -0.004 0.000 1.209 265 P CA -0.373 62.735 63.100 0.012 0.000 0.776 265 P CB 0.134 31.843 31.700 0.016 0.000 0.876 266 V N 1.063 120.977 119.914 -0.000 0.000 2.732 266 V HA 0.262 4.380 4.120 -0.003 0.000 0.297 266 V C 1.920 178.010 176.094 -0.008 0.000 1.060 266 V CA -0.455 61.834 62.300 -0.020 0.000 1.038 266 V CB 0.654 32.470 31.823 -0.011 0.000 1.003 266 V HN 0.586 nan 8.190 nan 0.000 0.481 267 R N 1.908 122.370 120.500 -0.064 0.000 2.075 267 R HA 0.000 4.339 4.340 -0.003 0.000 0.232 267 R C -0.145 176.272 176.300 0.196 0.000 1.126 267 R CA 1.235 57.309 56.100 -0.043 0.000 0.963 267 R CB 0.144 30.275 30.300 -0.282 0.000 0.858 267 R HN 0.738 nan 8.270 nan 0.000 0.435 268 W N 0.251 121.542 121.300 -0.016 0.000 2.844 268 W HA 0.468 5.127 4.660 -0.003 0.000 0.340 268 W C -0.836 175.670 176.519 -0.021 0.000 1.093 268 W CA -0.964 56.372 57.345 -0.015 0.000 1.212 268 W CB 0.804 30.248 29.460 -0.026 0.000 1.422 268 W HN -0.097 nan 8.180 nan 0.000 0.515 269 L N 1.888 123.245 121.223 0.222 0.000 2.322 269 L HA 1.037 5.375 4.340 -0.003 0.000 0.269 269 L C 0.579 177.498 176.870 0.081 0.000 1.012 269 L CA -0.857 54.051 54.840 0.114 0.000 0.815 269 L CB 1.800 43.901 42.059 0.071 0.000 1.295 269 L HN 0.524 nan 8.230 nan 0.000 0.438 270 G N 0.636 109.467 108.800 0.053 0.000 2.547 270 G HA2 0.548 4.507 3.960 -0.003 0.000 0.291 270 G HA3 0.548 4.507 3.960 -0.003 0.000 0.291 270 G C -3.160 171.753 174.900 0.023 0.000 1.471 270 G CA -0.620 44.499 45.100 0.032 0.000 0.798 270 G HN 0.300 nan 8.290 nan 0.000 0.504 271 P HA 0.246 nan 4.420 nan 0.000 0.274 271 P C -0.460 176.844 177.300 0.007 0.000 1.246 271 P CA -0.352 62.756 63.100 0.014 0.000 0.795 271 P CB 1.254 32.966 31.700 0.019 0.000 1.006 272 K N 0.576 120.974 120.400 -0.004 0.000 2.202 272 K HA 0.393 4.711 4.320 -0.003 0.000 0.264 272 K C 0.015 176.608 176.600 -0.012 0.000 1.010 272 K CA -0.484 55.786 56.287 -0.029 0.000 0.940 272 K CB 0.539 33.020 32.500 -0.031 0.000 0.983 272 K HN 0.561 nan 8.250 nan 0.000 0.475 273 A N 1.988 124.787 122.820 -0.036 0.000 2.445 273 A HA 0.255 4.574 4.320 -0.003 0.000 0.242 273 A C -0.007 177.605 177.584 0.046 0.000 1.075 273 A CA 0.025 52.081 52.037 0.033 0.000 0.777 273 A CB 0.147 19.197 19.000 0.083 0.000 1.013 273 A HN 0.833 nan 8.150 nan 0.000 0.493 274 T N -1.230 113.372 114.554 0.081 0.000 2.887 274 T HA 0.501 4.849 4.350 -0.003 0.000 0.292 274 T C -0.537 174.249 174.700 0.143 0.000 1.087 274 T CA -0.556 61.604 62.100 0.100 0.000 1.009 274 T CB 0.728 69.646 68.868 0.084 0.000 1.203 274 T HN 0.647 nan 8.240 nan 0.000 0.518 275 Y N 2.121 122.437 120.300 0.028 0.000 2.632 275 Y HA 0.200 4.749 4.550 -0.003 0.000 0.329 275 Y C 0.998 176.931 175.900 0.056 0.000 1.174 275 Y CA 0.739 58.835 58.100 -0.005 0.000 1.469 275 Y CB -0.493 37.915 38.460 -0.086 0.000 1.242 275 Y HN 0.937 nan 8.280 nan 0.000 0.540 276 H N 1.976 120.720 119.070 -0.543 0.000 2.861 276 H HA -0.186 4.368 4.556 -0.003 0.000 0.289 276 H C 1.493 176.733 175.328 -0.148 0.000 1.176 276 H CA 0.546 56.354 56.048 -0.399 0.000 1.146 276 H CB -1.423 28.052 29.762 -0.477 0.000 1.330 276 H HN 0.883 nan 8.280 nan 0.000 0.379 277 G N 0.489 109.316 108.800 0.045 0.000 2.470 277 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.220 277 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.220 277 G C 1.671 176.590 174.900 0.031 0.000 1.121 277 G CA 0.714 45.843 45.100 0.048 0.000 0.766 277 G HN 0.661 nan 8.290 nan 0.000 0.553 278 N N 1.289 120.000 118.700 0.017 0.000 2.409 278 N HA -0.049 4.689 4.740 -0.003 0.000 0.179 278 N C 2.062 177.558 175.510 -0.024 0.000 1.032 278 N CA 1.319 54.371 53.050 0.004 0.000 0.898 278 N CB -0.271 38.218 38.487 0.002 0.000 0.971 278 N HN 0.550 nan 8.380 nan 0.000 0.441 279 I N -1.981 118.556 120.570 -0.054 0.000 2.947 279 I HA 0.150 4.318 4.170 -0.003 0.000 0.263 279 I C 0.760 176.855 176.117 -0.036 0.000 1.130 279 I CA 0.655 61.910 61.300 -0.076 0.000 1.448 279 I CB -0.406 37.490 38.000 -0.173 0.000 1.222 279 I HN -0.278 nan 8.210 nan 0.000 0.453 280 D N 1.891 122.285 120.400 -0.011 0.000 2.224 280 D HA 0.054 4.692 4.640 -0.003 0.000 0.205 280 D C 0.575 176.887 176.300 0.020 0.000 0.965 280 D CA 1.147 55.157 54.000 0.017 0.000 0.852 280 D CB 0.249 41.079 40.800 0.050 0.000 0.947 280 D HN 0.446 nan 8.370 nan 0.000 0.494 281 K N 0.401 120.813 120.400 0.020 0.000 2.295 281 K HA 0.414 4.732 4.320 -0.003 0.000 0.239 281 K C -2.407 174.204 176.600 0.018 0.000 0.991 281 K CA -1.743 54.558 56.287 0.022 0.000 0.845 281 K CB 1.938 34.457 32.500 0.030 0.000 1.197 281 K HN -0.128 nan 8.250 nan 0.000 0.441 282 P HA 0.091 nan 4.420 nan 0.000 0.274 282 P C -1.010 176.303 177.300 0.023 0.000 1.246 282 P CA -0.422 62.687 63.100 0.016 0.000 0.795 282 P CB 0.701 32.409 31.700 0.013 0.000 1.006 283 A N 1.594 124.427 122.820 0.023 0.000 2.445 283 A HA 0.339 4.657 4.320 -0.003 0.000 0.242 283 A C 0.145 177.754 177.584 0.041 0.000 1.075 283 A CA -0.295 51.763 52.037 0.035 0.000 0.777 283 A CB -0.126 18.893 19.000 0.032 0.000 1.013 283 A HN 0.363 nan 8.150 nan 0.000 0.493 284 V N 1.789 121.739 119.914 0.060 0.000 2.532 284 V HA 0.519 4.637 4.120 -0.003 0.000 0.295 284 V C 0.403 176.556 176.094 0.097 0.000 1.041 284 V CA -0.267 62.070 62.300 0.062 0.000 0.926 284 V CB 1.798 33.656 31.823 0.057 0.000 0.992 284 V HN 0.945 nan 8.190 nan 0.000 0.457 285 T N 2.918 117.511 114.554 0.065 0.000 2.807 285 T HA 0.335 4.683 4.350 -0.003 0.000 0.279 285 T C -0.210 174.502 174.700 0.020 0.000 0.993 285 T CA -0.294 61.855 62.100 0.082 0.000 0.970 285 T CB 0.970 69.845 68.868 0.012 0.000 0.950 285 T HN 0.756 nan 8.240 nan 0.000 0.441 286 c N 2.554 121.152 118.600 -0.004 0.000 2.657 286 c HA 0.651 5.219 4.570 -0.003 0.000 0.404 286 c C 1.277 175.215 174.090 -0.253 0.000 1.291 286 c CA -0.514 55.727 56.329 -0.148 0.000 2.218 286 c CB 0.080 42.420 42.510 -0.284 0.000 2.687 286 c HN 0.919 nan 8.230 nan 0.000 0.634 287 T N 2.354 116.807 114.554 -0.169 0.000 2.824 287 T HA 0.481 4.829 4.350 -0.003 0.000 0.282 287 T C -2.868 171.775 174.700 -0.095 0.000 0.993 287 T CA -1.614 60.391 62.100 -0.158 0.000 0.967 287 T CB 1.226 70.056 68.868 -0.063 0.000 0.960 287 T HN 0.416 nan 8.240 nan 0.000 0.441 288 P HA 0.113 nan 4.420 nan 0.000 0.265 288 P C -0.577 176.791 177.300 0.113 0.000 1.187 288 P CA -0.222 62.946 63.100 0.114 0.000 0.766 288 P CB 0.307 32.057 31.700 0.084 0.000 0.820 289 N N 4.347 123.143 118.700 0.159 0.000 2.420 289 N HA 0.053 4.791 4.740 -0.003 0.000 0.262 289 N C -1.364 174.187 175.510 0.067 0.000 1.144 289 N CA -2.078 51.031 53.050 0.099 0.000 0.952 289 N CB 0.104 38.648 38.487 0.094 0.000 1.081 289 N HN 0.244 nan 8.380 nan 0.000 0.480 290 P HA -0.129 nan 4.420 nan 0.000 0.226 290 P C 0.133 177.451 177.300 0.030 0.000 1.153 290 P CA 1.135 64.255 63.100 0.034 0.000 0.777 290 P CB 0.249 31.964 31.700 0.024 0.000 0.794 291 Q N -0.005 119.814 119.800 0.031 0.000 2.189 291 Q HA 0.139 4.477 4.340 -0.003 0.000 0.221 291 Q C 1.682 177.696 176.000 0.024 0.000 0.848 291 Q CA -0.387 55.432 55.803 0.025 0.000 1.007 291 Q CB -0.156 28.596 28.738 0.023 0.000 1.116 291 Q HN 0.319 nan 8.270 nan 0.000 0.481 292 R N 0.469 120.985 120.500 0.027 0.000 2.115 292 R HA -0.007 4.332 4.340 -0.003 0.000 0.230 292 R C 0.095 176.397 176.300 0.004 0.000 1.111 292 R CA 0.597 56.707 56.100 0.017 0.000 0.976 292 R CB -0.399 29.914 30.300 0.022 0.000 0.870 292 R HN 0.184 nan 8.270 nan 0.000 0.445 293 N N 0.083 118.788 118.700 0.008 0.000 4.497 293 N HA -0.146 4.593 4.740 -0.003 0.000 0.341 293 N C -0.745 174.758 175.510 -0.012 0.000 1.998 293 N CA 0.777 53.827 53.050 0.001 0.000 2.907 293 N CB -0.375 38.114 38.487 0.004 0.000 0.374 293 N HN 0.283 nan 8.380 nan 0.000 0.762 294 D N 0.209 120.604 120.400 -0.007 0.000 2.323 294 D HA 0.061 4.699 4.640 -0.003 0.000 0.209 294 D C 1.589 177.878 176.300 -0.019 0.000 0.973 294 D CA 1.704 55.696 54.000 -0.013 0.000 0.874 294 D CB 0.142 40.939 40.800 -0.005 0.000 0.930 294 D HN 0.500 nan 8.370 nan 0.000 0.521 295 S N -1.190 114.503 115.700 -0.011 0.000 2.535 295 S HA 0.150 4.619 4.470 -0.003 0.000 0.214 295 S C 0.538 175.131 174.600 -0.012 0.000 0.980 295 S CA -0.471 57.727 58.200 -0.003 0.000 0.907 295 S CB 0.487 63.696 63.200 0.015 0.000 0.790 295 S HN -0.087 nan 8.310 nan 0.000 0.510 296 V N 4.979 124.868 119.914 -0.042 0.000 2.370 296 V HA 0.461 4.579 4.120 -0.003 0.000 0.283 296 V C -2.275 173.707 176.094 -0.186 0.000 1.023 296 V CA -2.163 60.082 62.300 -0.091 0.000 0.857 296 V CB 1.355 33.150 31.823 -0.047 0.000 0.985 296 V HN 0.259 nan 8.190 nan 0.000 0.443 297 P HA 0.213 nan 4.420 nan 0.000 0.274 297 P C -0.003 177.128 177.300 -0.281 0.000 1.231 297 P CA -0.008 62.884 63.100 -0.348 0.000 0.790 297 P CB 0.880 32.261 31.700 -0.532 0.000 0.951 298 T N -0.459 113.980 114.554 -0.192 0.000 2.788 298 T HA 0.129 4.477 4.350 -0.003 0.000 0.280 298 T C 1.269 175.872 174.700 -0.162 0.000 0.984 298 T CA -0.685 61.324 62.100 -0.152 0.000 0.972 298 T CB 0.242 69.043 68.868 -0.111 0.000 1.039 298 T HN 0.203 nan 8.240 nan 0.000 0.530 299 L N 0.945 122.086 121.223 -0.136 0.000 2.131 299 L HA 0.140 4.479 4.340 -0.003 0.000 0.210 299 L C 2.660 179.459 176.870 -0.118 0.000 1.092 299 L CA 2.190 56.955 54.840 -0.125 0.000 0.759 299 L CB -1.398 40.591 42.059 -0.116 0.000 0.903 299 L HN 0.911 nan 8.230 nan 0.000 0.435 300 A N -1.293 121.461 122.820 -0.112 0.000 1.929 300 A HA -0.191 4.127 4.320 -0.003 0.000 0.216 300 A C 2.168 179.693 177.584 -0.098 0.000 1.176 300 A CA 1.451 53.429 52.037 -0.097 0.000 0.628 300 A CB -0.439 18.512 19.000 -0.082 0.000 0.816 300 A HN 0.620 nan 8.150 nan 0.000 0.444 301 Q N -0.721 119.013 119.800 -0.110 0.000 2.050 301 Q HA -0.145 4.193 4.340 -0.003 0.000 0.202 301 Q C 2.235 178.160 176.000 -0.126 0.000 0.980 301 Q CA 1.758 57.492 55.803 -0.114 0.000 0.840 301 Q CB -0.327 28.331 28.738 -0.133 0.000 0.898 301 Q HN 0.684 nan 8.270 nan 0.000 0.424 302 M N -0.051 119.458 119.600 -0.151 0.000 2.080 302 M HA -0.183 4.295 4.480 -0.003 0.000 0.260 302 M C 2.228 178.463 176.300 -0.109 0.000 1.068 302 M CA 1.514 56.734 55.300 -0.134 0.000 1.109 302 M CB -0.630 31.887 32.600 -0.137 0.000 1.342 302 M HN 0.220 nan 8.290 nan 0.000 0.405 303 T N 0.122 114.610 114.554 -0.110 0.000 2.684 303 T HA -0.169 4.180 4.350 -0.003 0.000 0.267 303 T C 1.420 176.041 174.700 -0.132 0.000 1.036 303 T CA 1.586 63.617 62.100 -0.114 0.000 1.148 303 T CB -0.387 68.421 68.868 -0.101 0.000 0.863 303 T HN 0.317 nan 8.240 nan 0.000 0.436 304 D N 0.498 120.830 120.400 -0.113 0.000 2.097 304 D HA -0.058 4.580 4.640 -0.003 0.000 0.195 304 D C 2.253 178.474 176.300 -0.131 0.000 0.989 304 D CA 1.087 55.020 54.000 -0.111 0.000 0.827 304 D CB -0.192 40.561 40.800 -0.078 0.000 0.966 304 D HN 0.127 nan 8.370 nan 0.000 0.456 305 K N 0.867 121.198 120.400 -0.114 0.000 2.057 305 K HA -0.013 4.305 4.320 -0.003 0.000 0.207 305 K C 1.814 178.326 176.600 -0.146 0.000 1.049 305 K CA 1.430 57.652 56.287 -0.107 0.000 0.931 305 K CB -0.664 31.791 32.500 -0.075 0.000 0.714 305 K HN 0.036 nan 8.250 nan 0.000 0.440 306 A N 0.689 123.414 122.820 -0.158 0.000 1.883 306 A HA -0.153 4.165 4.320 -0.003 0.000 0.217 306 A C 2.296 179.663 177.584 -0.361 0.000 1.186 306 A CA 1.898 53.809 52.037 -0.210 0.000 0.624 306 A CB -0.758 18.137 19.000 -0.176 0.000 0.822 306 A HN 0.340 nan 8.150 nan 0.000 0.444 307 I N -0.629 119.708 120.570 -0.388 0.000 2.208 307 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 307 I C 2.618 178.433 176.117 -0.502 0.000 1.097 307 I CA 1.835 62.779 61.300 -0.593 0.000 1.363 307 I CB -0.361 37.296 38.000 -0.571 0.000 1.051 307 I HN 0.565 nan 8.210 nan 0.000 0.413 308 E N 1.445 121.470 120.200 -0.293 0.000 2.038 308 E HA -0.237 4.111 4.350 -0.003 0.000 0.195 308 E C 2.374 178.863 176.600 -0.184 0.000 1.000 308 E CA 1.482 57.772 56.400 -0.183 0.000 0.803 308 E CB -0.067 29.565 29.700 -0.114 0.000 0.750 308 E HN 0.452 nan 8.360 nan 0.000 0.448 309 L N 0.525 121.632 121.223 -0.194 0.000 2.017 309 L HA -0.200 4.139 4.340 -0.003 0.000 0.208 309 L C 2.708 179.452 176.870 -0.210 0.000 1.073 309 L CA 0.963 55.706 54.840 -0.162 0.000 0.745 309 L CB -0.449 41.530 42.059 -0.133 0.000 0.894 309 L HN 0.241 nan 8.230 nan 0.000 0.432 310 L N -0.276 120.724 121.223 -0.371 0.000 2.275 310 L HA -0.113 4.225 4.340 -0.003 0.000 0.215 310 L C 2.563 179.211 176.870 -0.369 0.000 1.119 310 L CA 1.045 55.606 54.840 -0.465 0.000 0.790 310 L CB -0.520 40.995 42.059 -0.906 0.000 0.919 310 L HN 0.358 nan 8.230 nan 0.000 0.443 311 S N -1.151 114.349 115.700 -0.333 0.000 2.607 311 S HA -0.042 4.426 4.470 -0.003 0.000 0.224 311 S C 1.644 176.284 174.600 0.068 0.000 0.969 311 S CA 0.154 58.351 58.200 -0.004 0.000 0.927 311 S CB -0.136 63.101 63.200 0.062 0.000 0.772 311 S HN 0.382 nan 8.310 nan 0.000 0.533 312 K N 1.764 122.166 120.400 0.003 0.000 2.288 312 K HA 0.086 4.404 4.320 -0.003 0.000 0.201 312 K C 0.719 177.347 176.600 0.046 0.000 1.048 312 K CA 0.238 56.539 56.287 0.025 0.000 0.956 312 K CB -0.123 32.374 32.500 -0.004 0.000 0.746 312 K HN 0.320 nan 8.250 nan 0.000 0.461 313 N N 2.090 120.826 118.700 0.060 0.000 2.405 313 N HA -0.063 4.676 4.740 -0.003 0.000 0.260 313 N C 0.296 175.870 175.510 0.106 0.000 1.152 313 N CA 0.341 53.437 53.050 0.078 0.000 0.948 313 N CB 0.871 39.413 38.487 0.092 0.000 1.111 313 N HN 0.034 nan 8.380 nan 0.000 0.485 314 E N 3.101 123.347 120.200 0.078 0.000 2.265 314 E HA -0.176 4.173 4.350 -0.003 0.000 0.196 314 E C 1.062 177.707 176.600 0.074 0.000 0.996 314 E CA 0.897 57.342 56.400 0.075 0.000 0.832 314 E CB 0.210 29.942 29.700 0.052 0.000 0.756 314 E HN 0.565 nan 8.360 nan 0.000 0.491 315 K N -0.086 120.359 120.400 0.074 0.000 2.155 315 K HA 0.004 4.322 4.320 -0.003 0.000 0.203 315 K C 0.680 177.324 176.600 0.073 0.000 1.052 315 K CA 0.917 57.242 56.287 0.064 0.000 0.948 315 K CB 0.232 32.767 32.500 0.058 0.000 0.728 315 K HN 0.221 nan 8.250 nan 0.000 0.448 316 G N -1.339 107.534 108.800 0.122 0.000 2.353 316 G HA2 0.175 4.133 3.960 -0.003 0.000 0.615 316 G HA3 0.175 4.133 3.960 -0.003 0.000 0.615 316 G C -1.209 173.822 174.900 0.218 0.000 1.280 316 G CA -0.561 44.609 45.100 0.117 0.000 1.000 316 G HN 0.340 nan 8.290 nan 0.000 0.516 317 F N -2.238 117.757 119.950 0.075 0.000 2.713 317 F HA 0.860 5.386 4.527 -0.003 0.000 0.311 317 F C -1.439 174.431 175.800 0.117 0.000 1.141 317 F CA -1.998 56.050 58.000 0.079 0.000 0.939 317 F CB 1.599 40.614 39.000 0.026 0.000 1.325 317 F HN 0.953 nan 8.300 nan 0.000 0.453 318 F N 3.730 123.837 119.950 0.261 0.000 2.518 318 F HA 0.810 5.335 4.527 -0.003 0.000 0.323 318 F C -2.067 173.899 175.800 0.277 0.000 1.129 318 F CA -1.146 56.947 58.000 0.155 0.000 0.920 318 F CB 1.760 40.806 39.000 0.078 0.000 1.160 318 F HN 0.748 nan 8.300 nan 0.000 0.440 319 L N 6.044 126.967 121.223 -0.501 0.000 2.431 319 L HA 0.528 4.866 4.340 -0.003 0.000 0.266 319 L C -1.619 174.879 176.870 -0.620 0.000 0.978 319 L CA -0.272 54.380 54.840 -0.314 0.000 0.822 319 L CB 2.093 44.150 42.059 -0.003 0.000 1.310 319 L HN 0.760 nan 8.230 nan 0.000 0.409 320 Q N 3.687 123.293 119.800 -0.323 0.000 2.333 320 Q HA 0.761 5.100 4.340 -0.003 0.000 0.267 320 Q C -2.039 173.919 176.000 -0.070 0.000 1.012 320 Q CA -0.773 54.923 55.803 -0.178 0.000 0.824 320 Q CB 2.184 30.979 28.738 0.095 0.000 1.290 320 Q HN 0.635 nan 8.270 nan 0.000 0.449 321 V N 3.631 123.494 119.914 -0.085 0.000 2.487 321 V HA 0.420 4.538 4.120 -0.003 0.000 0.298 321 V C -0.757 175.302 176.094 -0.059 0.000 1.028 321 V CA -0.676 61.584 62.300 -0.066 0.000 0.860 321 V CB 1.675 33.443 31.823 -0.092 0.000 0.991 321 V HN 0.836 nan 8.190 nan 0.000 0.427 322 E N 2.911 123.094 120.200 -0.029 0.000 2.176 322 E HA 0.564 4.912 4.350 -0.003 0.000 0.267 322 E C 0.039 176.613 176.600 -0.044 0.000 0.893 322 E CA -0.632 55.753 56.400 -0.025 0.000 0.761 322 E CB 1.938 31.657 29.700 0.032 0.000 1.133 322 E HN 0.847 nan 8.360 nan 0.000 0.409 323 G N 3.096 111.852 108.800 -0.073 0.000 2.977 323 G HA2 0.347 4.305 3.960 -0.003 0.000 0.306 323 G HA3 0.347 4.305 3.960 -0.003 0.000 0.306 323 G C 0.686 175.550 174.900 -0.060 0.000 0.885 323 G CA 0.267 45.314 45.100 -0.089 0.000 1.649 323 G HN 0.573 nan 8.290 nan 0.000 0.514 324 A N 1.940 124.745 122.820 -0.025 0.000 1.930 324 A HA 0.002 4.320 4.320 -0.003 0.000 0.217 324 A C 2.444 180.039 177.584 0.018 0.000 1.175 324 A CA 1.815 53.860 52.037 0.013 0.000 0.627 324 A CB -0.104 18.919 19.000 0.039 0.000 0.815 324 A HN 0.484 nan 8.150 nan 0.000 0.443 325 S N -0.270 115.424 115.700 -0.010 0.000 2.607 325 S HA 0.091 4.559 4.470 -0.003 0.000 0.224 325 S C 1.497 176.077 174.600 -0.033 0.000 0.969 325 S CA 0.384 58.580 58.200 -0.005 0.000 0.927 325 S CB -0.487 62.705 63.200 -0.013 0.000 0.772 325 S HN 0.541 nan 8.310 nan 0.000 0.533 326 I N 1.842 122.373 120.570 -0.065 0.000 2.127 326 I HA -0.246 3.922 4.170 -0.003 0.000 0.241 326 I C 2.574 178.628 176.117 -0.104 0.000 1.075 326 I CA 1.538 62.780 61.300 -0.097 0.000 1.334 326 I CB -0.372 37.559 38.000 -0.115 0.000 1.040 326 I HN 0.347 nan 8.210 nan 0.000 0.405 327 D N 1.476 121.853 120.400 -0.038 0.000 2.097 327 D HA -0.212 4.426 4.640 -0.003 0.000 0.195 327 D C 2.060 178.419 176.300 0.099 0.000 0.989 327 D CA 1.529 55.543 54.000 0.024 0.000 0.827 327 D CB 0.105 41.057 40.800 0.253 0.000 0.966 327 D HN 0.348 nan 8.370 nan 0.000 0.456 328 K N -0.161 120.351 120.400 0.187 0.000 2.057 328 K HA -0.129 4.189 4.320 -0.003 0.000 0.207 328 K C 2.376 179.056 176.600 0.132 0.000 1.049 328 K CA 0.879 57.314 56.287 0.246 0.000 0.931 328 K CB -0.019 32.574 32.500 0.155 0.000 0.714 328 K HN 0.168 nan 8.250 nan 0.000 0.440 329 Q N 0.820 120.633 119.800 0.021 0.000 2.230 329 Q HA -0.118 4.220 4.340 -0.003 0.000 0.202 329 Q C 1.672 177.629 176.000 -0.071 0.000 0.963 329 Q CA 1.048 56.838 55.803 -0.021 0.000 0.866 329 Q CB -0.124 28.593 28.738 -0.035 0.000 0.931 329 Q HN 0.344 nan 8.270 nan 0.000 0.452 330 D N 0.041 120.347 120.400 -0.157 0.000 2.117 330 D HA -0.161 4.477 4.640 -0.003 0.000 0.198 330 D C 1.679 177.882 176.300 -0.161 0.000 0.982 330 D CA 0.887 54.743 54.000 -0.240 0.000 0.828 330 D CB 0.220 40.528 40.800 -0.820 0.000 0.967 330 D HN 0.309 nan 8.370 nan 0.000 0.464 331 H N 0.015 119.067 119.070 -0.030 0.000 2.387 331 H HA -0.001 4.553 4.556 -0.003 0.000 0.299 331 H C 1.770 177.102 175.328 0.006 0.000 1.090 331 H CA 1.269 57.399 56.048 0.137 0.000 1.332 331 H CB -0.069 29.802 29.762 0.183 0.000 1.386 331 H HN 0.139 nan 8.280 nan 0.000 0.516 332 A N 0.416 123.284 122.820 0.080 0.000 2.206 332 A HA 0.332 4.650 4.320 -0.003 0.000 0.211 332 A C 1.578 179.050 177.584 -0.186 0.000 1.158 332 A CA 0.892 52.914 52.037 -0.025 0.000 0.761 332 A CB -0.301 18.691 19.000 -0.012 0.000 0.801 332 A HN 0.441 nan 8.150 nan 0.000 0.473 333 A N -0.421 122.148 122.820 -0.418 0.000 2.846 333 A HA -0.178 4.140 4.320 -0.003 0.000 0.287 333 A C 0.188 177.413 177.584 -0.599 0.000 1.469 333 A CA 0.839 52.252 52.037 -1.040 0.000 0.757 333 A CB -2.409 16.167 19.000 -0.706 0.000 1.033 333 A HN 0.601 nan 8.150 nan 0.000 0.516 334 N N -0.455 118.056 118.700 -0.315 0.000 2.706 334 N HA 0.401 5.139 4.740 -0.003 0.000 0.240 334 N C -1.825 173.676 175.510 -0.017 0.000 1.039 334 N CA -1.676 51.305 53.050 -0.115 0.000 0.888 334 N CB 1.192 39.641 38.487 -0.063 0.000 1.128 334 N HN 0.062 nan 8.380 nan 0.000 0.512 335 P HA -0.117 nan 4.420 nan 0.000 0.216 335 P C 1.294 178.607 177.300 0.023 0.000 1.157 335 P CA 1.192 64.354 63.100 0.103 0.000 0.880 335 P CB 0.382 32.151 31.700 0.114 0.000 0.791 336 c N -1.166 117.444 118.600 0.016 0.000 2.432 336 c HA -0.054 4.514 4.570 -0.003 0.000 0.277 336 c C 2.958 177.112 174.090 0.106 0.000 1.249 336 c CA 1.529 57.900 56.329 0.071 0.000 1.725 336 c CB -2.043 40.518 42.510 0.084 0.000 2.028 336 c HN 0.316 nan 8.230 nan 0.000 0.477 337 G N -0.651 108.177 108.800 0.047 0.000 2.421 337 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.216 337 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.216 337 G C 1.564 176.426 174.900 -0.063 0.000 1.171 337 G CA 1.010 46.111 45.100 0.002 0.000 0.775 337 G HN 0.683 nan 8.290 nan 0.000 0.543 338 Q N -0.122 119.651 119.800 -0.045 0.000 2.061 338 Q HA -0.095 4.243 4.340 -0.003 0.000 0.204 338 Q C 2.570 178.505 176.000 -0.108 0.000 0.984 338 Q CA 1.405 57.168 55.803 -0.067 0.000 0.846 338 Q CB -0.224 28.505 28.738 -0.014 0.000 0.902 338 Q HN 0.551 nan 8.270 nan 0.000 0.421 339 I N 0.271 120.786 120.570 -0.092 0.000 2.252 339 I HA -0.161 4.007 4.170 -0.003 0.000 0.245 339 I C 2.378 178.265 176.117 -0.385 0.000 1.102 339 I CA 0.998 62.225 61.300 -0.122 0.000 1.385 339 I CB -0.577 37.406 38.000 -0.028 0.000 1.064 339 I HN 0.377 nan 8.210 nan 0.000 0.414 340 G N 0.497 108.945 108.800 -0.588 0.000 2.440 340 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.218 340 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.218 340 G C 1.513 176.004 174.900 -0.682 0.000 1.154 340 G CA 0.635 45.018 45.100 -1.194 0.000 0.767 340 G HN 0.292 nan 8.290 nan 0.000 0.552 341 E N 0.447 120.411 120.200 -0.393 0.000 2.204 341 E HA -0.063 4.286 4.350 -0.003 0.000 0.194 341 E C 2.694 179.126 176.600 -0.279 0.000 0.989 341 E CA 1.193 57.425 56.400 -0.281 0.000 0.824 341 E CB -0.613 28.978 29.700 -0.181 0.000 0.756 341 E HN 0.388 nan 8.360 nan 0.000 0.477 342 T N 0.852 115.234 114.554 -0.287 0.000 2.857 342 T HA -0.042 4.306 4.350 -0.003 0.000 0.266 342 T C 2.165 176.620 174.700 -0.409 0.000 1.048 342 T CA 0.699 62.611 62.100 -0.312 0.000 1.139 342 T CB -0.111 68.606 68.868 -0.252 0.000 0.874 342 T HN -0.033 nan 8.240 nan 0.000 0.455 343 V N 1.933 121.624 119.914 -0.371 0.000 2.343 343 V HA -0.172 3.947 4.120 -0.003 0.000 0.247 343 V C 2.432 178.361 176.094 -0.275 0.000 1.051 343 V CA 1.878 64.001 62.300 -0.296 0.000 1.036 343 V CB -0.553 31.099 31.823 -0.285 0.000 0.654 343 V HN 0.445 nan 8.190 nan 0.000 0.451 344 D N -0.238 119.980 120.400 -0.304 0.000 2.117 344 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 344 D C 1.933 178.106 176.300 -0.211 0.000 0.987 344 D CA 1.207 55.066 54.000 -0.235 0.000 0.829 344 D CB -0.132 40.523 40.800 -0.242 0.000 0.961 344 D HN 0.295 nan 8.370 nan 0.000 0.460 345 L N 0.442 121.518 121.223 -0.244 0.000 2.093 345 L HA -0.079 4.260 4.340 -0.003 0.000 0.208 345 L C 1.675 178.396 176.870 -0.249 0.000 1.085 345 L CA 1.880 56.583 54.840 -0.229 0.000 0.755 345 L CB -0.798 41.119 42.059 -0.237 0.000 0.904 345 L HN 0.017 nan 8.230 nan 0.000 0.435 346 D N -0.672 119.532 120.400 -0.327 0.000 2.123 346 D HA -0.239 4.399 4.640 -0.003 0.000 0.196 346 D C 1.962 178.152 176.300 -0.184 0.000 0.992 346 D CA 1.632 55.440 54.000 -0.320 0.000 0.833 346 D CB 0.016 40.545 40.800 -0.452 0.000 0.954 346 D HN 0.543 nan 8.370 nan 0.000 0.455 347 E N -0.214 119.898 120.200 -0.146 0.000 2.077 347 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 347 E C 2.173 178.714 176.600 -0.097 0.000 0.989 347 E CA 0.950 57.292 56.400 -0.097 0.000 0.800 347 E CB -0.192 29.459 29.700 -0.083 0.000 0.746 347 E HN 0.391 nan 8.360 nan 0.000 0.452 348 A N 0.956 123.706 122.820 -0.116 0.000 1.933 348 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 348 A C 2.489 180.014 177.584 -0.097 0.000 1.175 348 A CA 1.091 53.066 52.037 -0.105 0.000 0.628 348 A CB -0.573 18.357 19.000 -0.116 0.000 0.814 348 A HN 0.114 nan 8.150 nan 0.000 0.444 349 V N -0.025 119.818 119.914 -0.119 0.000 2.407 349 V HA -0.318 3.800 4.120 -0.003 0.000 0.248 349 V C 2.605 178.647 176.094 -0.086 0.000 1.055 349 V CA 2.189 64.423 62.300 -0.109 0.000 1.049 349 V CB -0.942 30.794 31.823 -0.144 0.000 0.662 349 V HN 0.634 nan 8.190 nan 0.000 0.455 350 Q N -0.498 119.250 119.800 -0.087 0.000 2.061 350 Q HA -0.200 4.138 4.340 -0.003 0.000 0.204 350 Q C 2.593 178.571 176.000 -0.036 0.000 0.984 350 Q CA 1.361 57.125 55.803 -0.065 0.000 0.846 350 Q CB -0.223 28.482 28.738 -0.055 0.000 0.902 350 Q HN 0.492 nan 8.270 nan 0.000 0.421 351 R N 0.383 120.863 120.500 -0.033 0.000 2.083 351 R HA -0.100 4.238 4.340 -0.003 0.000 0.237 351 R C 2.183 178.504 176.300 0.035 0.000 1.137 351 R CA 1.439 57.535 56.100 -0.006 0.000 0.951 351 R CB -1.140 29.142 30.300 -0.030 0.000 0.851 351 R HN 0.295 nan 8.270 nan 0.000 0.434 352 A N 1.221 124.052 122.820 0.017 0.000 1.908 352 A HA -0.111 4.207 4.320 -0.003 0.000 0.218 352 A C 2.431 180.086 177.584 0.119 0.000 1.181 352 A CA 1.215 53.297 52.037 0.075 0.000 0.627 352 A CB -0.594 18.422 19.000 0.026 0.000 0.818 352 A HN 0.207 nan 8.150 nan 0.000 0.445 353 L N -1.331 119.906 121.223 0.022 0.000 2.141 353 L HA -0.164 4.175 4.340 -0.003 0.000 0.209 353 L C 2.589 179.437 176.870 -0.036 0.000 1.094 353 L CA 1.435 56.245 54.840 -0.050 0.000 0.763 353 L CB -0.398 41.572 42.059 -0.148 0.000 0.908 353 L HN 0.443 nan 8.230 nan 0.000 0.437 354 E N -0.223 119.985 120.200 0.013 0.000 2.031 354 E HA -0.269 4.079 4.350 -0.003 0.000 0.193 354 E C 1.884 178.527 176.600 0.072 0.000 0.994 354 E CA 1.600 58.015 56.400 0.025 0.000 0.800 354 E CB -0.196 29.528 29.700 0.039 0.000 0.752 354 E HN 0.339 nan 8.360 nan 0.000 0.447 355 F N 0.970 120.927 119.950 0.012 0.000 2.095 355 F HA -0.240 4.285 4.527 -0.003 0.000 0.298 355 F C 2.002 177.843 175.800 0.067 0.000 1.104 355 F CA 1.714 59.740 58.000 0.044 0.000 1.232 355 F CB -0.534 38.506 39.000 0.066 0.000 0.987 355 F HN 0.033 nan 8.300 nan 0.000 0.475 356 A N 0.298 123.136 122.820 0.030 0.000 1.902 356 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 356 A C 2.271 179.864 177.584 0.016 0.000 1.181 356 A CA 1.847 53.879 52.037 -0.008 0.000 0.623 356 A CB -0.742 18.409 19.000 0.251 0.000 0.818 356 A HN 0.483 nan 8.150 nan 0.000 0.443 357 K N 0.053 120.471 120.400 0.031 0.000 2.063 357 K HA -0.202 4.117 4.320 -0.003 0.000 0.208 357 K C 2.178 178.766 176.600 -0.019 0.000 1.048 357 K CA 1.815 58.130 56.287 0.046 0.000 0.928 357 K CB -0.172 32.302 32.500 -0.043 0.000 0.713 357 K HN 0.745 nan 8.250 nan 0.000 0.442 358 K N 0.451 120.795 120.400 -0.094 0.000 2.116 358 K HA -0.085 4.234 4.320 -0.003 0.000 0.203 358 K C 1.998 178.493 176.600 -0.175 0.000 1.052 358 K CA 1.023 57.244 56.287 -0.109 0.000 0.952 358 K CB 0.006 32.457 32.500 -0.080 0.000 0.729 358 K HN -0.048 nan 8.250 nan 0.000 0.446 359 E N 1.069 121.055 120.200 -0.358 0.000 2.072 359 E HA -0.119 4.229 4.350 -0.003 0.000 0.190 359 E C 1.316 177.793 176.600 -0.205 0.000 0.982 359 E CA 1.611 57.778 56.400 -0.389 0.000 0.803 359 E CB -0.105 29.085 29.700 -0.849 0.000 0.755 359 E HN 0.599 nan 8.360 nan 0.000 0.453 360 G N 0.857 109.561 108.800 -0.160 0.000 2.205 360 G HA2 -0.248 3.711 3.960 -0.003 0.000 0.261 360 G HA3 -0.248 3.711 3.960 -0.003 0.000 0.261 360 G C 0.628 175.474 174.900 -0.090 0.000 0.980 360 G CA 0.513 45.560 45.100 -0.088 0.000 0.632 360 G HN 0.342 nan 8.290 nan 0.000 0.533 361 N N 0.745 119.387 118.700 -0.097 0.000 2.351 361 N HA 0.193 4.931 4.740 -0.003 0.000 0.254 361 N C -0.479 174.987 175.510 -0.074 0.000 1.241 361 N CA 0.300 53.306 53.050 -0.073 0.000 0.883 361 N CB 1.117 39.573 38.487 -0.052 0.000 1.202 361 N HN 0.301 nan 8.380 nan 0.000 0.512 362 T N 1.408 115.920 114.554 -0.071 0.000 2.797 362 T HA 0.341 4.689 4.350 -0.003 0.000 0.279 362 T C -0.352 174.333 174.700 -0.026 0.000 0.991 362 T CA -0.461 61.619 62.100 -0.033 0.000 0.979 362 T CB 2.002 70.911 68.868 0.067 0.000 0.943 362 T HN 0.004 nan 8.240 nan 0.000 0.444 363 L N 5.293 126.495 121.223 -0.034 0.000 2.264 363 L HA 0.659 4.998 4.340 -0.003 0.000 0.289 363 L C -0.896 175.984 176.870 0.017 0.000 1.044 363 L CA -0.277 54.551 54.840 -0.021 0.000 0.807 363 L CB 0.673 42.722 42.059 -0.016 0.000 1.192 363 L HN 0.418 nan 8.230 nan 0.000 0.425 364 V N 6.840 126.798 119.914 0.074 0.000 2.513 364 V HA 0.547 4.665 4.120 -0.003 0.000 0.299 364 V C -0.004 176.107 176.094 0.028 0.000 1.035 364 V CA -0.426 61.912 62.300 0.064 0.000 0.889 364 V CB 1.734 33.633 31.823 0.127 0.000 0.988 364 V HN 0.659 nan 8.190 nan 0.000 0.440 365 I N 4.294 124.844 120.570 -0.033 0.000 2.533 365 I HA 0.577 4.746 4.170 -0.003 0.000 0.290 365 I C -1.007 175.039 176.117 -0.120 0.000 1.056 365 I CA -0.785 60.474 61.300 -0.069 0.000 1.057 365 I CB 2.371 40.323 38.000 -0.080 0.000 1.240 365 I HN 0.255 nan 8.210 nan 0.000 0.423 366 V N 4.570 124.403 119.914 -0.135 0.000 2.531 366 V HA 0.751 4.869 4.120 -0.003 0.000 0.301 366 V C -0.208 175.759 176.094 -0.211 0.000 1.034 366 V CA -0.224 61.975 62.300 -0.168 0.000 0.865 366 V CB 1.906 33.644 31.823 -0.143 0.000 0.995 366 V HN 0.893 nan 8.190 nan 0.000 0.424 367 T N 2.687 117.090 114.554 -0.251 0.000 2.653 367 T HA 0.810 5.158 4.350 -0.003 0.000 0.306 367 T C -1.477 173.073 174.700 -0.250 0.000 1.426 367 T CA 0.397 62.326 62.100 -0.285 0.000 1.008 367 T CB 1.788 70.401 68.868 -0.425 0.000 1.692 367 T HN 1.120 nan 8.240 nan 0.000 0.483 368 A N 0.411 123.113 122.820 -0.196 0.000 2.430 368 A HA 0.696 5.014 4.320 -0.003 0.000 0.300 368 A C 0.524 178.079 177.584 -0.047 0.000 1.124 368 A CA 0.050 51.989 52.037 -0.163 0.000 0.766 368 A CB 1.217 20.114 19.000 -0.172 0.000 1.328 368 A HN 0.878 nan 8.150 nan 0.000 0.424 369 D N -0.504 119.841 120.400 -0.091 0.000 2.183 369 D HA 0.100 4.739 4.640 -0.003 0.000 0.205 369 D C 0.502 176.746 176.300 -0.093 0.000 0.962 369 D CA 1.944 56.033 54.000 0.147 0.000 0.849 369 D CB -0.335 40.635 40.800 0.282 0.000 0.978 369 D HN 0.811 nan 8.370 nan 0.000 0.488 370 H N -2.511 116.390 119.070 -0.282 0.000 2.932 370 H HA 0.736 5.290 4.556 -0.003 0.000 0.307 370 H C -1.146 173.957 175.328 -0.376 0.000 1.391 370 H CA -0.893 54.735 56.048 -0.701 0.000 1.130 370 H CB 0.803 30.285 29.762 -0.466 0.000 1.836 370 H HN 0.091 nan 8.280 nan 0.000 0.522 371 A N 0.134 122.909 122.820 -0.074 0.000 2.246 371 A HA 0.520 4.839 4.320 -0.003 0.000 0.291 371 A C -0.468 177.221 177.584 0.176 0.000 1.103 371 A CA -0.166 51.918 52.037 0.078 0.000 0.844 371 A CB 0.454 19.551 19.000 0.160 0.000 1.136 371 A HN 0.779 nan 8.150 nan 0.000 0.500 372 H N -2.339 116.776 119.070 0.074 0.000 3.471 372 H HA 0.640 5.195 4.556 -0.003 0.000 0.318 372 H C 1.012 176.387 175.328 0.079 0.000 1.676 372 H CA 0.235 56.333 56.048 0.083 0.000 1.293 372 H CB 1.691 31.461 29.762 0.013 0.000 1.738 372 H HN 0.589 nan 8.280 nan 0.000 0.690 373 A N 0.179 123.269 122.820 0.451 0.000 1.943 373 A HA 0.038 4.356 4.320 -0.003 0.000 0.213 373 A C 0.809 178.416 177.584 0.039 0.000 1.181 373 A CA 0.814 53.002 52.037 0.252 0.000 0.653 373 A CB -0.610 18.603 19.000 0.355 0.000 0.833 373 A HN 0.543 nan 8.150 nan 0.000 0.451 374 S N 0.367 116.008 115.700 -0.099 0.000 2.552 374 S HA 0.277 4.745 4.470 -0.003 0.000 0.289 374 S C -0.280 174.182 174.600 -0.231 0.000 1.304 374 S CA -0.089 57.845 58.200 -0.442 0.000 1.063 374 S CB 0.346 63.271 63.200 -0.459 0.000 0.848 374 S HN 0.505 nan 8.310 nan 0.000 0.499 375 Q N 1.799 121.447 119.800 -0.253 0.000 2.394 375 Q HA 0.524 4.862 4.340 -0.003 0.000 0.273 375 Q C -0.909 175.030 176.000 -0.102 0.000 1.089 375 Q CA -0.673 55.062 55.803 -0.113 0.000 0.812 375 Q CB 2.204 30.905 28.738 -0.062 0.000 1.353 375 Q HN 0.761 nan 8.270 nan 0.000 0.438 376 I N 3.023 123.565 120.570 -0.047 0.000 2.312 376 I HA 0.229 4.398 4.170 -0.003 0.000 0.291 376 I C 0.016 176.127 176.117 -0.010 0.000 1.031 376 I CA -0.531 60.757 61.300 -0.020 0.000 1.293 376 I CB 0.568 38.569 38.000 0.002 0.000 1.403 376 I HN 0.306 nan 8.210 nan 0.000 0.484 377 V N 3.379 123.290 119.914 -0.006 0.000 3.113 377 V HA 0.852 4.970 4.120 -0.003 0.000 0.316 377 V C 0.383 176.480 176.094 0.005 0.000 1.125 377 V CA -1.061 61.239 62.300 0.001 0.000 1.026 377 V CB 1.545 33.369 31.823 0.002 0.000 1.080 377 V HN 0.717 nan 8.190 nan 0.000 0.444 378 A N 1.578 124.401 122.820 0.003 0.000 2.520 378 A HA 0.474 4.792 4.320 -0.003 0.000 0.235 378 A C -1.344 176.239 177.584 -0.002 0.000 1.065 378 A CA -0.339 51.698 52.037 0.001 0.000 0.764 378 A CB -0.536 18.464 19.000 -0.001 0.000 1.002 378 A HN 0.857 nan 8.150 nan 0.000 0.502 379 P HA -0.129 nan 4.420 nan 0.000 0.218 379 P C 0.578 177.867 177.300 -0.019 0.000 1.149 379 P CA 1.529 64.626 63.100 -0.005 0.000 0.817 379 P CB 0.067 31.765 31.700 -0.003 0.000 0.785 380 D N -2.329 118.056 120.400 -0.024 0.000 2.328 380 D HA -0.015 4.623 4.640 -0.003 0.000 0.226 380 D C -0.158 176.111 176.300 -0.052 0.000 1.066 380 D CA 0.238 54.214 54.000 -0.041 0.000 0.861 380 D CB -0.978 39.801 40.800 -0.034 0.000 0.912 380 D HN 0.030 nan 8.370 nan 0.000 0.521 381 T N 1.569 116.101 114.554 -0.036 0.000 2.905 381 T HA -0.004 4.345 4.350 -0.003 0.000 0.299 381 T C 0.378 175.043 174.700 -0.059 0.000 1.024 381 T CA 0.317 62.400 62.100 -0.029 0.000 1.151 381 T CB 0.878 69.742 68.868 -0.006 0.000 0.987 381 T HN 0.035 nan 8.240 nan 0.000 0.535 382 K N 2.654 123.025 120.400 -0.048 0.000 2.414 382 K HA 0.553 4.871 4.320 -0.003 0.000 0.251 382 K C -0.325 176.328 176.600 0.087 0.000 1.037 382 K CA -0.420 55.830 56.287 -0.061 0.000 0.980 382 K CB 1.361 33.797 32.500 -0.106 0.000 1.280 382 K HN 0.665 nan 8.250 nan 0.000 0.451 383 A N 3.291 126.188 122.820 0.128 0.000 2.320 383 A HA 0.499 4.817 4.320 -0.003 0.000 0.334 383 A C -1.612 176.104 177.584 0.219 0.000 1.147 383 A CA -1.356 50.768 52.037 0.145 0.000 0.820 383 A CB 0.525 19.590 19.000 0.107 0.000 1.218 383 A HN 0.441 nan 8.150 nan 0.000 0.482 384 P HA 0.003 nan 4.420 nan 0.000 0.226 384 P C 0.906 178.381 177.300 0.291 0.000 1.153 384 P CA 1.479 64.737 63.100 0.264 0.000 0.777 384 P CB 0.293 32.083 31.700 0.150 0.000 0.794 385 G N 0.209 109.156 108.800 0.244 0.000 2.945 385 G HA2 0.514 4.472 3.960 -0.003 0.000 0.156 385 G HA3 0.514 4.472 3.960 -0.003 0.000 0.156 385 G C -0.654 174.412 174.900 0.277 0.000 1.375 385 G CA -0.607 44.636 45.100 0.237 0.000 1.039 385 G HN 0.043 nan 8.290 nan 0.000 0.586 386 L N 1.411 122.777 121.223 0.238 0.000 2.282 386 L HA 0.506 4.844 4.340 -0.003 0.000 0.288 386 L C 0.262 177.285 176.870 0.254 0.000 1.033 386 L CA -0.565 54.410 54.840 0.224 0.000 0.807 386 L CB 1.527 43.692 42.059 0.177 0.000 1.209 386 L HN 0.681 nan 8.230 nan 0.000 0.423 387 T N 0.352 115.017 114.554 0.185 0.000 2.887 387 T HA 0.654 5.002 4.350 -0.003 0.000 0.292 387 T C -0.867 173.915 174.700 0.136 0.000 1.087 387 T CA -0.866 61.331 62.100 0.162 0.000 1.009 387 T CB 2.641 71.568 68.868 0.098 0.000 1.203 387 T HN 0.588 nan 8.240 nan 0.000 0.518 388 Q N -0.179 119.695 119.800 0.123 0.000 2.352 388 Q HA 0.596 4.934 4.340 -0.003 0.000 0.270 388 Q C -1.962 174.087 176.000 0.082 0.000 1.006 388 Q CA -0.897 54.966 55.803 0.099 0.000 0.880 388 Q CB 1.995 30.804 28.738 0.118 0.000 1.392 388 Q HN 1.173 nan 8.270 nan 0.000 0.401 389 A N 4.079 126.938 122.820 0.065 0.000 2.274 389 A HA 0.713 5.031 4.320 -0.003 0.000 0.309 389 A C -1.192 176.441 177.584 0.082 0.000 1.226 389 A CA -0.368 51.706 52.037 0.061 0.000 0.853 389 A CB 0.345 19.369 19.000 0.040 0.000 1.146 389 A HN 0.643 nan 8.150 nan 0.000 0.518 390 L N 2.197 123.487 121.223 0.111 0.000 2.342 390 L HA 0.366 4.704 4.340 -0.003 0.000 0.271 390 L C -0.055 176.910 176.870 0.157 0.000 1.008 390 L CA -0.431 54.515 54.840 0.177 0.000 0.818 390 L CB 2.070 44.294 42.059 0.276 0.000 1.296 390 L HN 0.759 nan 8.230 nan 0.000 0.427 391 N N 0.641 119.429 118.700 0.146 0.000 2.437 391 N HA 0.297 5.035 4.740 -0.003 0.000 0.243 391 N C -0.251 175.197 175.510 -0.105 0.000 1.041 391 N CA -0.385 52.679 53.050 0.024 0.000 0.940 391 N CB 0.991 39.476 38.487 -0.004 0.000 1.133 391 N HN 0.684 nan 8.380 nan 0.000 0.506 392 T N -1.247 113.221 114.554 -0.143 0.000 2.810 392 T HA 0.150 4.498 4.350 -0.003 0.000 0.277 392 T C 1.212 175.712 174.700 -0.333 0.000 0.973 392 T CA -0.635 61.258 62.100 -0.345 0.000 0.949 392 T CB 1.256 70.039 68.868 -0.141 0.000 1.075 392 T HN 0.313 nan 8.240 nan 0.000 0.537 393 K N -0.186 120.004 120.400 -0.351 0.000 2.360 393 K HA -0.131 4.187 4.320 -0.003 0.000 0.201 393 K C 1.003 177.520 176.600 -0.139 0.000 1.046 393 K CA 1.272 57.422 56.287 -0.228 0.000 0.945 393 K CB -0.216 32.179 32.500 -0.174 0.000 0.750 393 K HN 0.548 nan 8.250 nan 0.000 0.464 394 D N -0.690 119.640 120.400 -0.117 0.000 2.347 394 D HA -0.009 4.630 4.640 -0.003 0.000 0.213 394 D C 0.934 177.194 176.300 -0.068 0.000 0.985 394 D CA 1.069 55.023 54.000 -0.076 0.000 0.879 394 D CB 0.513 41.279 40.800 -0.057 0.000 0.919 394 D HN 0.463 nan 8.370 nan 0.000 0.526 395 G N 0.518 109.268 108.800 -0.082 0.000 2.130 395 G HA2 -0.077 3.882 3.960 -0.003 0.000 0.216 395 G HA3 -0.077 3.882 3.960 -0.003 0.000 0.216 395 G C 0.249 175.121 174.900 -0.046 0.000 0.999 395 G CA 0.209 45.271 45.100 -0.063 0.000 0.686 395 G HN 0.624 nan 8.290 nan 0.000 0.515 396 A N -1.234 121.560 122.820 -0.044 0.000 2.387 396 A HA 1.023 5.341 4.320 -0.003 0.000 0.303 396 A C 0.203 177.779 177.584 -0.012 0.000 1.145 396 A CA -0.072 51.951 52.037 -0.024 0.000 0.801 396 A CB 1.915 20.903 19.000 -0.020 0.000 1.342 396 A HN 1.872 nan 8.150 nan 0.000 0.440 397 V N -0.418 119.497 119.914 0.002 0.000 2.472 397 V HA 0.785 4.903 4.120 -0.003 0.000 0.290 397 V C -0.272 175.841 176.094 0.031 0.000 1.037 397 V CA -0.574 61.738 62.300 0.021 0.000 0.908 397 V CB 1.130 32.965 31.823 0.020 0.000 0.985 397 V HN 1.034 nan 8.190 nan 0.000 0.454 398 M N 5.812 125.447 119.600 0.058 0.000 2.383 398 M HA 0.707 5.186 4.480 -0.003 0.000 0.325 398 M C -1.710 174.628 176.300 0.064 0.000 1.092 398 M CA -0.562 54.775 55.300 0.061 0.000 0.961 398 M CB 1.999 34.653 32.600 0.090 0.000 1.672 398 M HN 0.632 nan 8.290 nan 0.000 0.438 399 V N 6.075 126.015 119.914 0.043 0.000 2.435 399 V HA 0.480 4.598 4.120 -0.003 0.000 0.290 399 V C -0.243 175.869 176.094 0.030 0.000 1.030 399 V CA -0.442 61.882 62.300 0.041 0.000 0.881 399 V CB 1.731 33.569 31.823 0.025 0.000 0.983 399 V HN 0.957 nan 8.190 nan 0.000 0.445 400 M N 3.405 123.030 119.600 0.040 0.000 2.508 400 M HA 0.561 5.039 4.480 -0.003 0.000 0.327 400 M C -0.283 176.001 176.300 -0.026 0.000 1.160 400 M CA -0.091 55.198 55.300 -0.018 0.000 0.980 400 M CB 2.178 34.775 32.600 -0.006 0.000 1.693 400 M HN 0.655 nan 8.290 nan 0.000 0.452 401 S N 1.671 117.268 115.700 -0.173 0.000 2.536 401 S HA 0.679 5.148 4.470 -0.003 0.000 0.287 401 S C -1.980 172.425 174.600 -0.325 0.000 1.101 401 S CA -0.532 57.608 58.200 -0.100 0.000 0.950 401 S CB 0.868 64.052 63.200 -0.027 0.000 1.056 401 S HN 0.528 nan 8.310 nan 0.000 0.481 402 Y N 2.066 122.408 120.300 0.071 0.000 2.363 402 Y HA 0.555 5.104 4.550 -0.003 0.000 0.325 402 Y C 0.958 176.911 175.900 0.088 0.000 0.984 402 Y CA -0.720 57.428 58.100 0.080 0.000 1.248 402 Y CB 1.964 40.470 38.460 0.077 0.000 1.116 402 Y HN 0.836 nan 8.280 nan 0.000 0.470 403 G N 1.533 110.436 108.800 0.170 0.000 4.110 403 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.292 403 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.292 403 G C 0.248 175.219 174.900 0.118 0.000 1.020 403 G CA -0.397 44.788 45.100 0.141 0.000 0.808 403 G HN 0.551 nan 8.290 nan 0.000 0.474 404 N N -0.390 118.389 118.700 0.132 0.000 2.238 404 N HA 0.202 4.941 4.740 -0.003 0.000 0.222 404 N C -0.168 175.405 175.510 0.104 0.000 1.133 404 N CA -0.312 52.805 53.050 0.110 0.000 0.854 404 N CB 0.843 39.397 38.487 0.113 0.000 1.041 404 N HN 0.013 nan 8.380 nan 0.000 0.510 405 S N -0.646 115.119 115.700 0.108 0.000 2.562 405 S HA 0.253 4.721 4.470 -0.003 0.000 0.274 405 S C -0.483 174.160 174.600 0.070 0.000 1.160 405 S CA -0.580 57.671 58.200 0.085 0.000 0.933 405 S CB 1.027 64.286 63.200 0.097 0.000 1.100 405 S HN 0.191 nan 8.310 nan 0.000 0.468 406 E N 1.587 121.814 120.200 0.045 0.000 2.474 406 E HA 0.082 4.430 4.350 -0.003 0.000 0.194 406 E C 0.442 177.053 176.600 0.018 0.000 1.041 406 E CA -0.021 56.394 56.400 0.025 0.000 0.874 406 E CB 0.307 30.013 29.700 0.009 0.000 0.914 406 E HN 0.518 nan 8.360 nan 0.000 0.498 407 E N 0.912 121.128 120.200 0.027 0.000 4.517 407 E HA 0.009 4.357 4.350 -0.003 0.000 0.408 407 E C 0.946 177.560 176.600 0.023 0.000 1.456 407 E CA 0.295 56.706 56.400 0.018 0.000 2.449 407 E CB 0.209 29.919 29.700 0.016 0.000 1.556 407 E HN 0.045 nan 8.360 nan 0.000 0.781 408 D N -0.449 119.962 120.400 0.018 0.000 2.323 408 D HA 0.005 4.643 4.640 -0.003 0.000 0.218 408 D C 0.371 176.693 176.300 0.037 0.000 0.973 408 D CA 0.339 54.350 54.000 0.017 0.000 0.890 408 D CB 0.366 41.167 40.800 0.002 0.000 1.011 408 D HN 0.004 nan 8.370 nan 0.000 0.499 409 S N 0.901 116.632 115.700 0.052 0.000 2.508 409 S HA 0.162 4.630 4.470 -0.003 0.000 0.284 409 S C -0.143 174.577 174.600 0.200 0.000 1.192 409 S CA -0.668 57.602 58.200 0.117 0.000 1.070 409 S CB 1.148 64.371 63.200 0.039 0.000 1.004 409 S HN -0.079 nan 8.310 nan 0.000 0.493 410 Q N 2.802 122.783 119.800 0.302 0.000 2.293 410 Q HA 0.347 4.685 4.340 -0.003 0.000 0.251 410 Q C -0.077 176.168 176.000 0.408 0.000 0.930 410 Q CA 0.021 56.013 55.803 0.314 0.000 0.893 410 Q CB 0.864 29.803 28.738 0.334 0.000 1.215 410 Q HN 0.680 nan 8.270 nan 0.000 0.425 411 E N 0.577 120.933 120.200 0.260 0.000 2.250 411 E HA 0.232 4.580 4.350 -0.003 0.000 0.265 411 E C -0.434 176.209 176.600 0.071 0.000 1.033 411 E CA -0.525 55.965 56.400 0.151 0.000 0.888 411 E CB 0.880 30.625 29.700 0.074 0.000 1.151 411 E HN 0.457 nan 8.360 nan 0.000 0.412 412 H N -0.280 118.643 119.070 -0.245 0.000 2.660 412 H HA 0.173 4.727 4.556 -0.003 0.000 0.374 412 H C 0.096 175.378 175.328 -0.078 0.000 1.291 412 H CA -0.202 55.632 56.048 -0.358 0.000 1.437 412 H CB 0.889 30.395 29.762 -0.427 0.000 1.509 412 H HN 0.465 nan 8.280 nan 0.000 0.614 413 T N -2.180 112.462 114.554 0.146 0.000 2.865 413 T HA 0.379 4.728 4.350 -0.003 0.000 0.294 413 T C 0.883 175.728 174.700 0.242 0.000 1.119 413 T CA -0.585 61.616 62.100 0.167 0.000 1.007 413 T CB 1.560 70.515 68.868 0.146 0.000 1.225 413 T HN 0.617 nan 8.240 nan 0.000 0.515 414 G N 0.083 109.026 108.800 0.237 0.000 3.189 414 G HA2 0.288 4.247 3.960 -0.003 0.000 0.225 414 G HA3 0.288 4.247 3.960 -0.003 0.000 0.225 414 G C 0.514 175.570 174.900 0.259 0.000 1.159 414 G CA -0.035 45.250 45.100 0.308 0.000 0.763 414 G HN 0.897 nan 8.290 nan 0.000 0.549 415 S N 0.907 116.749 115.700 0.237 0.000 2.552 415 S HA 0.129 4.598 4.470 -0.003 0.000 0.289 415 S C 1.038 175.796 174.600 0.264 0.000 1.304 415 S CA -0.410 57.904 58.200 0.190 0.000 1.063 415 S CB 0.302 63.598 63.200 0.160 0.000 0.848 415 S HN 0.633 nan 8.310 nan 0.000 0.499 416 Q N 2.916 122.809 119.800 0.156 0.000 2.524 416 Q HA 0.430 4.769 4.340 -0.003 0.000 0.246 416 Q C -0.340 175.822 176.000 0.269 0.000 1.063 416 Q CA -0.399 55.521 55.803 0.194 0.000 0.945 416 Q CB 0.131 28.951 28.738 0.137 0.000 1.292 416 Q HN 0.585 nan 8.270 nan 0.000 0.518 417 L N -2.804 118.613 121.223 0.323 0.000 2.491 417 L HA 0.589 4.927 4.340 -0.003 0.000 0.254 417 L C -0.534 176.387 176.870 0.085 0.000 1.048 417 L CA -1.395 53.564 54.840 0.198 0.000 0.855 417 L CB 1.480 43.654 42.059 0.190 0.000 1.466 417 L HN 0.734 nan 8.230 nan 0.000 0.409 418 R N 0.800 121.302 120.500 0.003 0.000 2.623 418 R HA 0.583 4.921 4.340 -0.003 0.000 0.271 418 R C -1.029 175.140 176.300 -0.218 0.000 1.043 418 R CA -0.010 56.047 56.100 -0.071 0.000 1.083 418 R CB 0.403 30.675 30.300 -0.047 0.000 0.974 418 R HN 0.850 nan 8.270 nan 0.000 0.436 419 I N 2.547 122.969 120.570 -0.246 0.000 2.582 419 I HA 0.618 4.786 4.170 -0.003 0.000 0.292 419 I C -1.612 174.408 176.117 -0.162 0.000 1.066 419 I CA -0.466 60.632 61.300 -0.337 0.000 1.053 419 I CB 2.096 39.770 38.000 -0.544 0.000 1.241 419 I HN 0.807 nan 8.210 nan 0.000 0.421 420 A N 5.531 128.272 122.820 -0.131 0.000 2.515 420 A HA 0.997 5.315 4.320 -0.003 0.000 0.298 420 A C -1.397 176.163 177.584 -0.040 0.000 1.059 420 A CA -0.087 51.914 52.037 -0.060 0.000 0.698 420 A CB 1.733 20.707 19.000 -0.045 0.000 1.289 420 A HN 1.208 nan 8.150 nan 0.000 0.404 421 A N 0.270 123.095 122.820 0.008 0.000 2.593 421 A HA 0.858 5.176 4.320 -0.003 0.000 0.290 421 A C -1.764 175.890 177.584 0.117 0.000 1.126 421 A CA -0.451 51.610 52.037 0.039 0.000 0.695 421 A CB 1.240 20.247 19.000 0.013 0.000 1.290 421 A HN 2.052 nan 8.150 nan 0.000 0.414 422 Y N -0.170 120.121 120.300 -0.016 0.000 2.479 422 Y HA 0.593 5.141 4.550 -0.003 0.000 0.338 422 Y C 0.111 176.007 175.900 -0.006 0.000 1.055 422 Y CA 0.499 58.594 58.100 -0.008 0.000 1.023 422 Y CB 1.589 40.044 38.460 -0.009 0.000 1.287 422 Y HN 2.372 nan 8.280 nan 0.000 0.447 423 G N 4.625 112.949 108.800 -0.793 0.000 2.434 423 G HA2 -0.020 3.938 3.960 -0.003 0.000 0.671 423 G HA3 -0.020 3.938 3.960 -0.003 0.000 0.671 423 G C -3.210 171.524 174.900 -0.276 0.000 1.280 423 G CA -0.829 43.901 45.100 -0.618 0.000 0.975 423 G HN 0.562 nan 8.290 nan 0.000 0.510 424 P HA 0.139 nan 4.420 nan 0.000 0.264 424 P C 0.341 177.690 177.300 0.082 0.000 1.193 424 P CA 1.193 64.264 63.100 -0.048 0.000 0.763 424 P CB -0.042 31.677 31.700 0.031 0.000 0.810 425 H N 0.700 119.726 119.070 -0.073 0.000 3.415 425 H HA -0.201 4.353 4.556 -0.003 0.000 0.213 425 H C 1.194 176.501 175.328 -0.036 0.000 1.091 425 H CA 0.915 56.936 56.048 -0.044 0.000 1.182 425 H CB -1.849 27.894 29.762 -0.031 0.000 1.160 425 H HN 0.617 nan 8.280 nan 0.000 0.319 426 A N 0.861 123.685 122.820 0.007 0.000 2.121 426 A HA 0.250 4.569 4.320 -0.003 0.000 0.218 426 A C 2.482 180.070 177.584 0.005 0.000 1.154 426 A CA 1.387 53.425 52.037 0.003 0.000 0.679 426 A CB -0.384 18.599 19.000 -0.029 0.000 0.795 426 A HN 0.542 nan 8.150 nan 0.000 0.458 427 A N 0.572 123.384 122.820 -0.014 0.000 2.024 427 A HA -0.166 4.152 4.320 -0.003 0.000 0.220 427 A C 1.607 179.203 177.584 0.021 0.000 1.164 427 A CA 1.423 53.455 52.037 -0.007 0.000 0.643 427 A CB -0.513 18.468 19.000 -0.033 0.000 0.806 427 A HN 0.538 nan 8.150 nan 0.000 0.451 428 N N 0.099 118.826 118.700 0.045 0.000 2.575 428 N HA -0.045 4.693 4.740 -0.003 0.000 0.192 428 N C 1.281 176.838 175.510 0.078 0.000 1.200 428 N CA 1.281 54.374 53.050 0.072 0.000 0.897 428 N CB 0.378 38.929 38.487 0.105 0.000 0.990 428 N HN 0.589 nan 8.380 nan 0.000 0.449 429 V N -3.267 116.680 119.914 0.056 0.000 3.643 429 V HA 0.243 4.361 4.120 -0.003 0.000 0.280 429 V C 0.735 176.854 176.094 0.041 0.000 1.351 429 V CA -0.134 62.196 62.300 0.050 0.000 1.073 429 V CB -0.043 31.787 31.823 0.011 0.000 0.863 429 V HN -0.237 nan 8.190 nan 0.000 0.436 430 V N 2.661 122.598 119.914 0.039 0.000 2.686 430 V HA 0.773 4.892 4.120 -0.003 0.000 0.295 430 V C 1.212 177.333 176.094 0.046 0.000 1.055 430 V CA 0.836 63.157 62.300 0.035 0.000 1.050 430 V CB -0.089 31.749 31.823 0.026 0.000 0.984 430 V HN 1.058 nan 8.190 nan 0.000 0.482 431 G N 3.214 112.041 108.800 0.045 0.000 2.615 431 G HA2 -0.083 3.875 3.960 -0.003 0.000 0.218 431 G HA3 -0.083 3.875 3.960 -0.003 0.000 0.218 431 G C -0.952 173.990 174.900 0.071 0.000 1.339 431 G CA -0.094 45.037 45.100 0.052 0.000 0.884 431 G HN 1.139 nan 8.290 nan 0.000 0.559 432 L N 1.506 122.775 121.223 0.076 0.000 2.292 432 L HA 0.789 5.127 4.340 -0.003 0.000 0.284 432 L C 1.018 177.958 176.870 0.117 0.000 1.065 432 L CA 1.015 55.914 54.840 0.099 0.000 0.806 432 L CB 1.276 43.386 42.059 0.084 0.000 1.175 432 L HN 1.571 nan 8.230 nan 0.000 0.431 433 T N 0.317 114.969 114.554 0.164 0.000 2.838 433 T HA 0.580 4.928 4.350 -0.003 0.000 0.292 433 T C -0.949 173.857 174.700 0.177 0.000 1.113 433 T CA -0.845 61.359 62.100 0.172 0.000 1.008 433 T CB 1.422 70.411 68.868 0.202 0.000 1.259 433 T HN 0.607 nan 8.240 nan 0.000 0.520 434 D N -1.066 119.409 120.400 0.125 0.000 2.272 434 D HA 0.304 4.943 4.640 -0.003 0.000 0.247 434 D C 1.222 177.490 176.300 -0.053 0.000 0.990 434 D CA -0.662 53.344 54.000 0.009 0.000 0.931 434 D CB 2.054 42.854 40.800 0.000 0.000 1.195 434 D HN 0.672 nan 8.370 nan 0.000 0.477 435 Q N 0.133 119.731 119.800 -0.337 0.000 2.181 435 Q HA -0.169 4.169 4.340 -0.003 0.000 0.205 435 Q C 1.422 177.452 176.000 0.051 0.000 0.980 435 Q CA 2.038 57.636 55.803 -0.342 0.000 0.862 435 Q CB -0.025 28.455 28.738 -0.430 0.000 0.905 435 Q HN 0.727 nan 8.270 nan 0.000 0.429 436 T N -2.445 112.131 114.554 0.037 0.000 3.035 436 T HA -0.072 4.276 4.350 -0.003 0.000 0.268 436 T C 1.143 176.047 174.700 0.340 0.000 1.109 436 T CA 0.948 63.145 62.100 0.162 0.000 1.119 436 T CB -0.075 68.851 68.868 0.097 0.000 0.900 436 T HN 0.223 nan 8.240 nan 0.000 0.503 437 D N 0.921 121.482 120.400 0.268 0.000 2.219 437 D HA -0.012 4.626 4.640 -0.003 0.000 0.205 437 D C 1.907 178.406 176.300 0.332 0.000 0.970 437 D CA 0.469 54.659 54.000 0.317 0.000 0.851 437 D CB -0.085 40.846 40.800 0.218 0.000 0.943 437 D HN 0.272 nan 8.370 nan 0.000 0.488 438 L N 0.578 121.998 121.223 0.327 0.000 2.079 438 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 438 L C 2.028 179.058 176.870 0.267 0.000 1.081 438 L CA 1.326 56.349 54.840 0.305 0.000 0.752 438 L CB -0.900 41.380 42.059 0.369 0.000 0.896 438 L HN -0.049 nan 8.230 nan 0.000 0.433 439 F N -0.869 119.164 119.950 0.138 0.000 2.075 439 F HA -0.294 4.231 4.527 -0.003 0.000 0.297 439 F C 2.138 177.819 175.800 -0.197 0.000 1.113 439 F CA 1.790 59.760 58.000 -0.050 0.000 1.218 439 F CB -0.642 38.248 39.000 -0.183 0.000 0.984 439 F HN 0.139 nan 8.300 nan 0.000 0.472 440 Y N 0.557 120.906 120.300 0.081 0.000 2.224 440 Y HA -0.199 4.349 4.550 -0.003 0.000 0.289 440 Y C 2.720 178.563 175.900 -0.096 0.000 1.146 440 Y CA 1.922 59.987 58.100 -0.058 0.000 1.182 440 Y CB -1.341 37.184 38.460 0.110 0.000 0.983 440 Y HN 0.039 nan 8.280 nan 0.000 0.524 441 T N 0.076 114.688 114.554 0.096 0.000 2.708 441 T HA -0.211 4.137 4.350 -0.003 0.000 0.266 441 T C 1.920 176.582 174.700 -0.064 0.000 1.037 441 T CA 1.717 63.848 62.100 0.053 0.000 1.146 441 T CB -0.318 68.611 68.868 0.101 0.000 0.865 441 T HN 0.298 nan 8.240 nan 0.000 0.435 442 M N 0.582 120.126 119.600 -0.093 0.000 2.200 442 M HA -0.017 4.462 4.480 -0.003 0.000 0.265 442 M C 2.424 178.583 176.300 -0.235 0.000 1.066 442 M CA 1.295 56.526 55.300 -0.115 0.000 1.127 442 M CB -0.356 32.230 32.600 -0.024 0.000 1.379 442 M HN 0.134 nan 8.290 nan 0.000 0.420 443 K N 0.969 121.127 120.400 -0.403 0.000 2.057 443 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 443 K C 1.977 178.423 176.600 -0.258 0.000 1.050 443 K CA 1.492 57.519 56.287 -0.433 0.000 0.935 443 K CB -0.049 32.007 32.500 -0.741 0.000 0.715 443 K HN 0.240 nan 8.250 nan 0.000 0.439 444 A N 1.081 123.777 122.820 -0.207 0.000 1.898 444 A HA -0.035 4.283 4.320 -0.003 0.000 0.216 444 A C 2.344 179.733 177.584 -0.325 0.000 1.181 444 A CA 1.671 53.608 52.037 -0.167 0.000 0.620 444 A CB -0.791 18.169 19.000 -0.066 0.000 0.819 444 A HN 0.483 nan 8.150 nan 0.000 0.442 445 A N -0.273 122.255 122.820 -0.487 0.000 1.908 445 A HA -0.057 4.262 4.320 -0.003 0.000 0.218 445 A C 2.052 179.425 177.584 -0.352 0.000 1.181 445 A CA 1.547 53.132 52.037 -0.753 0.000 0.627 445 A CB -0.570 18.138 19.000 -0.487 0.000 0.818 445 A HN 0.467 nan 8.150 nan 0.000 0.445 446 L N -1.276 119.815 121.223 -0.220 0.000 2.478 446 L HA 0.134 4.472 4.340 -0.003 0.000 0.223 446 L C 1.666 178.470 176.870 -0.110 0.000 1.140 446 L CA 0.517 55.277 54.840 -0.133 0.000 0.842 446 L CB -0.313 41.687 42.059 -0.097 0.000 0.953 446 L HN 0.616 nan 8.230 nan 0.000 0.452 447 G N 0.681 109.404 108.800 -0.129 0.000 2.160 447 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.251 447 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.251 447 G C 0.217 175.078 174.900 -0.064 0.000 1.008 447 G CA -0.106 44.947 45.100 -0.079 0.000 0.724 447 G HN 0.237 nan 8.290 nan 0.000 0.514 448 L N -0.608 120.562 121.223 -0.088 0.000 2.453 448 L HA 0.496 4.834 4.340 -0.003 0.000 0.261 448 L C 0.885 177.725 176.870 -0.050 0.000 1.179 448 L CA -0.460 54.337 54.840 -0.072 0.000 0.813 448 L CB 0.435 42.431 42.059 -0.107 0.000 1.110 448 L HN -0.062 nan 8.230 nan 0.000 0.466 449 K N 0.000 120.386 120.400 -0.023 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.289 56.287 0.003 0.000 0.838 449 K CB 0.000 32.505 32.500 0.009 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543