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 1ew8_1_B DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQDATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDKQD HAANPcGQIG ETVDLDEAVQ DATA SEQUENCE RALEFAKKEG NTLVIVTADH AHASQIVAPD TKAPGLTQAL NTKDGAVMVM DATA SEQUENCE SYGNSEEDSQ EHTGSQLRIA AYGPHAANVV GLTDQTDLFY TMKAALGLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.711 174.700 0.018 0.000 1.109 1 T CA 0.000 62.100 62.100 0.000 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 2 P HA 0.035 nan 4.420 nan 0.000 0.234 2 P C 1.064 178.376 177.300 0.020 0.000 1.167 2 P CA 0.601 63.711 63.100 0.016 0.000 0.763 2 P CB 0.544 32.248 31.700 0.006 0.000 0.835 3 E N 0.433 120.640 120.200 0.013 0.000 2.007 3 E HA -0.091 4.258 4.350 -0.003 0.000 0.203 3 E C 0.878 177.488 176.600 0.017 0.000 1.020 3 E CA 1.071 57.473 56.400 0.003 0.000 0.845 3 E CB -0.297 29.394 29.700 -0.016 0.000 0.779 3 E HN 0.328 nan 8.360 nan 0.000 0.466 4 M N 2.601 122.221 119.600 0.032 0.000 2.135 4 M HA 0.179 4.658 4.480 -0.003 0.000 0.345 4 M C -2.198 174.256 176.300 0.256 0.000 1.340 4 M CA -1.598 53.746 55.300 0.074 0.000 1.162 4 M CB 1.141 33.680 32.600 -0.101 0.000 1.570 4 M HN -0.070 nan 8.290 nan 0.000 0.454 5 P HA 0.470 nan 4.420 nan 0.000 0.280 5 P C -1.082 176.338 177.300 0.200 0.000 1.272 5 P CA -0.526 62.675 63.100 0.168 0.000 0.819 5 P CB 1.251 33.001 31.700 0.085 0.000 1.122 6 V N -2.237 117.685 119.914 0.013 0.000 3.074 6 V HA 0.506 4.624 4.120 -0.003 0.000 0.314 6 V C -0.232 175.870 176.094 0.014 0.000 1.117 6 V CA -1.336 60.922 62.300 -0.070 0.000 1.014 6 V CB 1.461 33.115 31.823 -0.282 0.000 1.057 6 V HN 0.265 nan 8.190 nan 0.000 0.438 7 L N 2.053 123.314 121.223 0.065 0.000 2.433 7 L HA 0.377 4.715 4.340 -0.003 0.000 0.275 7 L C 1.301 178.274 176.870 0.171 0.000 1.128 7 L CA 0.104 55.011 54.840 0.112 0.000 0.875 7 L CB 0.347 42.520 42.059 0.190 0.000 1.171 7 L HN 0.833 nan 8.230 nan 0.000 0.463 8 E N 2.050 122.272 120.200 0.036 0.000 2.190 8 E HA 0.022 4.370 4.350 -0.003 0.000 0.191 8 E C 0.375 176.903 176.600 -0.120 0.000 0.978 8 E CA 0.445 56.871 56.400 0.043 0.000 0.839 8 E CB 0.458 30.161 29.700 0.004 0.000 0.787 8 E HN 0.561 nan 8.360 nan 0.000 0.473 9 N N 0.530 118.996 118.700 -0.389 0.000 2.607 9 N HA 0.116 4.855 4.740 -0.003 0.000 0.271 9 N C -0.429 174.593 175.510 -0.813 0.000 1.142 9 N CA -0.078 52.549 53.050 -0.705 0.000 0.810 9 N CB 0.768 39.043 38.487 -0.352 0.000 1.306 9 N HN -0.083 nan 8.380 nan 0.000 0.536 10 R N 0.944 120.504 120.500 -1.567 0.000 2.552 10 R HA 0.273 4.611 4.340 -0.003 0.000 0.314 10 R C 0.138 176.215 176.300 -0.372 0.000 1.041 10 R CA -0.223 55.473 56.100 -0.673 0.000 1.076 10 R CB 0.799 30.985 30.300 -0.190 0.000 1.290 10 R HN 0.362 nan 8.270 nan 0.000 0.563 11 A N 0.941 123.504 122.820 -0.428 0.000 2.286 11 A HA 0.641 4.959 4.320 -0.003 0.000 0.286 11 A C 0.237 177.755 177.584 -0.110 0.000 1.097 11 A CA -0.422 51.530 52.037 -0.141 0.000 0.821 11 A CB 0.538 19.485 19.000 -0.088 0.000 1.076 11 A HN 0.332 nan 8.150 nan 0.000 0.490 12 A N 0.737 123.522 122.820 -0.058 0.000 2.584 12 A HA 0.225 4.543 4.320 -0.003 0.000 0.239 12 A C 1.104 178.654 177.584 -0.057 0.000 1.043 12 A CA 0.068 52.076 52.037 -0.049 0.000 0.756 12 A CB 0.046 19.026 19.000 -0.033 0.000 0.963 12 A HN 0.830 nan 8.150 nan 0.000 0.511 13 Q N 1.953 121.721 119.800 -0.054 0.000 2.016 13 Q HA -0.023 4.316 4.340 -0.003 0.000 0.200 13 Q C 1.432 177.407 176.000 -0.041 0.000 0.978 13 Q CA 2.066 57.838 55.803 -0.052 0.000 0.833 13 Q CB -0.438 28.270 28.738 -0.051 0.000 0.895 13 Q HN 0.932 nan 8.270 nan 0.000 0.427 14 G N -0.329 108.451 108.800 -0.033 0.000 3.324 14 G HA2 0.089 4.047 3.960 -0.003 0.000 0.188 14 G HA3 0.089 4.047 3.960 -0.003 0.000 0.188 14 G C -1.183 173.703 174.900 -0.024 0.000 1.384 14 G CA -0.108 44.975 45.100 -0.027 0.000 0.841 14 G HN 0.163 nan 8.290 nan 0.000 0.758 15 D N 1.356 121.744 120.400 -0.021 0.000 2.339 15 D HA 0.178 4.816 4.640 -0.003 0.000 0.241 15 D C 1.996 178.286 176.300 -0.018 0.000 1.183 15 D CA -0.617 53.372 54.000 -0.019 0.000 0.859 15 D CB 0.758 41.548 40.800 -0.016 0.000 1.067 15 D HN 0.370 nan 8.370 nan 0.000 0.484 16 I N 1.519 122.078 120.570 -0.018 0.000 2.423 16 I HA -0.183 3.985 4.170 -0.003 0.000 0.254 16 I C 1.463 177.571 176.117 -0.014 0.000 1.151 16 I CA 1.432 62.723 61.300 -0.016 0.000 1.421 16 I CB -0.668 37.322 38.000 -0.017 0.000 1.079 16 I HN 0.340 nan 8.210 nan 0.000 0.431 17 T N -0.923 113.623 114.554 -0.013 0.000 3.088 17 T HA 0.434 4.783 4.350 -0.003 0.000 0.259 17 T C 0.869 175.562 174.700 -0.011 0.000 1.122 17 T CA 0.211 62.304 62.100 -0.012 0.000 1.095 17 T CB -0.277 68.584 68.868 -0.011 0.000 0.930 17 T HN 0.454 nan 8.240 nan 0.000 0.508 18 A N 2.397 125.209 122.820 -0.012 0.000 2.295 18 A HA 0.690 5.009 4.320 -0.003 0.000 0.318 18 A C -2.630 174.947 177.584 -0.012 0.000 1.134 18 A CA -2.206 49.824 52.037 -0.012 0.000 0.827 18 A CB 0.312 19.304 19.000 -0.013 0.000 1.136 18 A HN 0.198 nan 8.150 nan 0.000 0.493 19 P HA 0.193 nan 4.420 nan 0.000 0.261 19 P C 1.032 178.325 177.300 -0.012 0.000 1.183 19 P CA 1.879 64.972 63.100 -0.010 0.000 0.761 19 P CB 0.412 32.107 31.700 -0.009 0.000 0.785 20 G N 3.122 111.915 108.800 -0.012 0.000 2.189 20 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.267 20 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.267 20 G C 1.265 176.154 174.900 -0.018 0.000 0.975 20 G CA 0.425 45.516 45.100 -0.015 0.000 0.644 20 G HN 0.751 nan 8.290 nan 0.000 0.537 21 G N 0.100 108.889 108.800 -0.017 0.000 2.509 21 G HA2 0.301 4.259 3.960 -0.003 0.000 0.218 21 G HA3 0.301 4.259 3.960 -0.003 0.000 0.218 21 G C 1.523 176.410 174.900 -0.022 0.000 1.124 21 G CA 1.858 46.946 45.100 -0.020 0.000 0.776 21 G HN 1.600 nan 8.290 nan 0.000 0.547 22 A N -0.207 122.602 122.820 -0.020 0.000 2.348 22 A HA 0.433 4.751 4.320 -0.003 0.000 0.224 22 A C 1.237 178.808 177.584 -0.021 0.000 1.227 22 A CA -0.477 51.549 52.037 -0.020 0.000 0.885 22 A CB 0.067 19.058 19.000 -0.014 0.000 0.933 22 A HN 0.275 nan 8.150 nan 0.000 0.506 23 R N 0.069 120.554 120.500 -0.024 0.000 2.623 23 R HA 0.188 4.527 4.340 -0.003 0.000 0.271 23 R C 0.688 176.966 176.300 -0.038 0.000 1.043 23 R CA 0.146 56.230 56.100 -0.026 0.000 1.083 23 R CB 0.393 30.677 30.300 -0.026 0.000 0.974 23 R HN 0.356 nan 8.270 nan 0.000 0.436 24 R N 1.841 122.319 120.500 -0.037 0.000 2.308 24 R HA 0.200 4.539 4.340 -0.003 0.000 0.202 24 R C 0.093 176.350 176.300 -0.072 0.000 0.898 24 R CA 0.214 56.278 56.100 -0.060 0.000 1.046 24 R CB 0.380 30.657 30.300 -0.038 0.000 1.026 24 R HN 0.380 nan 8.270 nan 0.000 0.512 25 L N 0.385 121.579 121.223 -0.048 0.000 2.334 25 L HA 0.269 4.608 4.340 -0.003 0.000 0.275 25 L C 1.342 178.185 176.870 -0.044 0.000 1.036 25 L CA -0.317 54.495 54.840 -0.045 0.000 0.807 25 L CB 1.940 43.983 42.059 -0.027 0.000 1.231 25 L HN 0.059 nan 8.230 nan 0.000 0.438 26 T N -2.563 111.964 114.554 -0.046 0.000 3.014 26 T HA 0.380 4.728 4.350 -0.003 0.000 0.250 26 T C 0.558 175.241 174.700 -0.028 0.000 1.060 26 T CA 0.286 62.362 62.100 -0.040 0.000 1.040 26 T CB 0.637 69.478 68.868 -0.046 0.000 0.971 26 T HN 0.737 nan 8.240 nan 0.000 0.497 27 G N 0.303 109.089 108.800 -0.025 0.000 2.634 27 G HA2 0.459 4.417 3.960 -0.003 0.000 0.309 27 G HA3 0.459 4.417 3.960 -0.003 0.000 0.309 27 G C -2.083 172.809 174.900 -0.013 0.000 1.299 27 G CA -0.754 44.335 45.100 -0.018 0.000 0.798 27 G HN 0.215 nan 8.290 nan 0.000 0.490 28 D N -0.454 119.940 120.400 -0.010 0.000 2.350 28 D HA 0.362 5.001 4.640 -0.003 0.000 0.249 28 D C 0.987 177.285 176.300 -0.004 0.000 1.119 28 D CA -0.102 53.894 54.000 -0.006 0.000 0.886 28 D CB 0.968 41.766 40.800 -0.005 0.000 1.195 28 D HN 0.159 nan 8.370 nan 0.000 0.437 29 Q N 2.087 121.887 119.800 -0.001 0.000 2.319 29 Q HA 0.013 4.351 4.340 -0.003 0.000 0.202 29 Q C 1.529 177.532 176.000 0.004 0.000 0.896 29 Q CA 0.195 55.999 55.803 0.002 0.000 0.942 29 Q CB 0.433 29.175 28.738 0.006 0.000 1.083 29 Q HN 0.585 nan 8.270 nan 0.000 0.510 30 T N 1.482 116.037 114.554 0.002 0.000 2.665 30 T HA -0.221 4.127 4.350 -0.003 0.000 0.268 30 T C 1.900 176.601 174.700 0.002 0.000 1.035 30 T CA 1.790 63.892 62.100 0.002 0.000 1.151 30 T CB -0.098 68.770 68.868 0.001 0.000 0.862 30 T HN 0.434 nan 8.240 nan 0.000 0.438 31 A N 1.533 124.353 122.820 0.001 0.000 1.858 31 A HA 0.166 4.484 4.320 -0.003 0.000 0.216 31 A C 2.717 180.303 177.584 0.003 0.000 1.190 31 A CA 1.931 53.968 52.037 -0.000 0.000 0.617 31 A CB -1.281 17.718 19.000 -0.001 0.000 0.827 31 A HN 0.524 nan 8.150 nan 0.000 0.443 32 A N -0.366 122.457 122.820 0.006 0.000 1.908 32 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 32 A C 2.211 179.805 177.584 0.016 0.000 1.181 32 A CA 1.575 53.619 52.037 0.013 0.000 0.627 32 A CB -0.624 18.385 19.000 0.015 0.000 0.818 32 A HN 0.487 nan 8.150 nan 0.000 0.445 33 L N -1.178 120.053 121.223 0.013 0.000 1.989 33 L HA -0.228 4.110 4.340 -0.003 0.000 0.211 33 L C 2.915 179.787 176.870 0.003 0.000 1.071 33 L CA 1.845 56.692 54.840 0.012 0.000 0.749 33 L CB -0.541 41.525 42.059 0.011 0.000 0.890 33 L HN 0.413 nan 8.230 nan 0.000 0.431 34 R N -0.124 120.375 120.500 -0.001 0.000 2.133 34 R HA -0.206 4.133 4.340 -0.003 0.000 0.247 34 R C 1.614 177.905 176.300 -0.014 0.000 1.151 34 R CA 1.706 57.801 56.100 -0.009 0.000 0.971 34 R CB -0.363 29.933 30.300 -0.008 0.000 0.866 34 R HN 0.426 nan 8.270 nan 0.000 0.447 35 D N -0.615 119.781 120.400 -0.008 0.000 2.347 35 D HA -0.018 4.620 4.640 -0.003 0.000 0.215 35 D C 1.047 177.337 176.300 -0.016 0.000 0.976 35 D CA 0.835 54.829 54.000 -0.010 0.000 0.884 35 D CB 0.220 41.021 40.800 0.001 0.000 0.915 35 D HN 0.091 nan 8.370 nan 0.000 0.526 36 S N -0.332 115.361 115.700 -0.012 0.000 2.556 36 S HA 0.168 4.636 4.470 -0.003 0.000 0.216 36 S C 0.870 175.432 174.600 -0.064 0.000 0.970 36 S CA -0.196 57.992 58.200 -0.021 0.000 0.912 36 S CB 0.664 63.878 63.200 0.023 0.000 0.790 36 S HN 0.158 nan 8.310 nan 0.000 0.504 37 L N 1.882 123.069 121.223 -0.060 0.000 2.264 37 L HA 0.608 4.947 4.340 -0.003 0.000 0.289 37 L C 0.025 176.830 176.870 -0.109 0.000 1.044 37 L CA -0.286 54.508 54.840 -0.078 0.000 0.807 37 L CB 1.450 43.478 42.059 -0.052 0.000 1.192 37 L HN 0.008 nan 8.230 nan 0.000 0.425 38 S N 0.711 116.316 115.700 -0.160 0.000 2.546 38 S HA 0.314 4.782 4.470 -0.003 0.000 0.272 38 S C -0.303 174.099 174.600 -0.331 0.000 1.140 38 S CA -0.761 57.322 58.200 -0.195 0.000 0.920 38 S CB 1.419 64.506 63.200 -0.188 0.000 1.083 38 S HN 0.731 nan 8.310 nan 0.000 0.476 39 D N 2.369 122.582 120.400 -0.311 0.000 2.340 39 D HA 0.175 4.813 4.640 -0.003 0.000 0.217 39 D C 0.163 176.238 176.300 -0.375 0.000 1.081 39 D CA -0.152 53.581 54.000 -0.444 0.000 0.842 39 D CB 0.142 40.845 40.800 -0.162 0.000 0.934 39 D HN 0.132 nan 8.370 nan 0.000 0.511 40 K N 1.934 122.176 120.400 -0.263 0.000 2.319 40 K HA 0.247 4.565 4.320 -0.003 0.000 0.265 40 K C -2.269 174.311 176.600 -0.034 0.000 1.000 40 K CA -1.921 54.299 56.287 -0.112 0.000 0.943 40 K CB -0.076 32.371 32.500 -0.089 0.000 0.950 40 K HN 0.118 nan 8.250 nan 0.000 0.485 41 P HA 0.082 nan 4.420 nan 0.000 0.271 41 P C -0.996 176.342 177.300 0.064 0.000 1.218 41 P CA -0.312 62.862 63.100 0.123 0.000 0.780 41 P CB 0.557 32.296 31.700 0.065 0.000 0.901 42 A N 2.783 125.651 122.820 0.081 0.000 2.331 42 A HA 0.205 4.523 4.320 -0.003 0.000 0.283 42 A C 1.377 178.949 177.584 -0.020 0.000 1.142 42 A CA -0.402 51.643 52.037 0.013 0.000 0.812 42 A CB 0.171 19.179 19.000 0.014 0.000 1.074 42 A HN 0.584 nan 8.150 nan 0.000 0.497 43 K N 1.559 121.933 120.400 -0.043 0.000 2.067 43 K HA -0.013 4.305 4.320 -0.003 0.000 0.203 43 K C -0.144 176.390 176.600 -0.110 0.000 1.048 43 K CA 0.930 57.192 56.287 -0.041 0.000 0.954 43 K CB -0.009 32.480 32.500 -0.018 0.000 0.737 43 K HN 0.846 nan 8.250 nan 0.000 0.444 44 N N 0.118 118.698 118.700 -0.200 0.000 2.312 44 N HA 0.369 5.107 4.740 -0.003 0.000 0.296 44 N C -0.874 174.439 175.510 -0.328 0.000 1.193 44 N CA -0.531 52.233 53.050 -0.476 0.000 0.773 44 N CB 2.201 40.107 38.487 -0.969 0.000 1.435 44 N HN -0.025 nan 8.380 nan 0.000 0.484 45 I N 1.465 121.809 120.570 -0.377 0.000 2.499 45 I HA 0.433 4.602 4.170 -0.003 0.000 0.288 45 I C -0.770 175.156 176.117 -0.319 0.000 1.048 45 I CA -0.573 60.601 61.300 -0.210 0.000 1.062 45 I CB 2.071 40.072 38.000 0.001 0.000 1.238 45 I HN 0.283 nan 8.210 nan 0.000 0.426 46 I N 6.866 127.316 120.570 -0.200 0.000 2.411 46 I HA 0.296 4.465 4.170 -0.003 0.000 0.284 46 I C -0.979 175.032 176.117 -0.177 0.000 1.012 46 I CA -0.691 60.504 61.300 -0.177 0.000 1.119 46 I CB 1.981 39.972 38.000 -0.015 0.000 1.261 46 I HN 0.291 nan 8.210 nan 0.000 0.448 47 L N 8.571 129.639 121.223 -0.258 0.000 2.276 47 L HA 0.542 4.880 4.340 -0.003 0.000 0.286 47 L C -1.151 175.615 176.870 -0.173 0.000 1.024 47 L CA -0.178 54.546 54.840 -0.195 0.000 0.826 47 L CB 0.923 42.894 42.059 -0.147 0.000 1.211 47 L HN 0.438 nan 8.230 nan 0.000 0.422 48 L N 6.615 127.737 121.223 -0.168 0.000 2.280 48 L HA 0.510 4.849 4.340 -0.003 0.000 0.287 48 L C -0.560 176.193 176.870 -0.196 0.000 1.023 48 L CA -0.221 54.525 54.840 -0.157 0.000 0.819 48 L CB 1.286 43.262 42.059 -0.138 0.000 1.212 48 L HN 0.418 nan 8.230 nan 0.000 0.420 49 I N 2.846 123.310 120.570 -0.176 0.000 2.362 49 I HA 0.368 4.537 4.170 -0.003 0.000 0.289 49 I C 0.715 176.748 176.117 -0.140 0.000 0.994 49 I CA -0.387 60.796 61.300 -0.194 0.000 1.158 49 I CB 1.489 39.379 38.000 -0.183 0.000 1.315 49 I HN 0.605 nan 8.210 nan 0.000 0.451 50 G N 5.170 113.875 108.800 -0.158 0.000 2.475 50 G HA2 0.119 4.077 3.960 -0.003 0.000 0.322 50 G HA3 0.119 4.077 3.960 -0.003 0.000 0.322 50 G C -0.100 174.720 174.900 -0.134 0.000 1.044 50 G CA -0.359 44.658 45.100 -0.138 0.000 1.047 50 G HN 0.607 nan 8.290 nan 0.000 0.436 51 D N 2.211 122.555 120.400 -0.094 0.000 2.472 51 D HA 0.226 4.864 4.640 -0.003 0.000 0.248 51 D C 1.482 177.698 176.300 -0.141 0.000 1.174 51 D CA 1.654 55.585 54.000 -0.114 0.000 0.883 51 D CB 0.714 41.512 40.800 -0.004 0.000 1.149 51 D HN 0.791 nan 8.370 nan 0.000 0.488 52 G N 4.165 112.771 108.800 -0.324 0.000 2.153 52 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.252 52 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.252 52 G C 0.665 175.522 174.900 -0.071 0.000 0.994 52 G CA 0.406 45.403 45.100 -0.172 0.000 0.698 52 G HN 0.586 nan 8.290 nan 0.000 0.521 53 M N 2.044 121.571 119.600 -0.122 0.000 3.213 53 M HA 0.449 4.928 4.480 -0.003 0.000 0.275 53 M C 1.172 177.441 176.300 -0.052 0.000 1.424 53 M CA 0.472 55.723 55.300 -0.082 0.000 1.561 53 M CB -0.607 31.928 32.600 -0.110 0.000 1.109 53 M HN 0.276 nan 8.290 nan 0.000 0.552 54 G N 1.395 110.193 108.800 -0.004 0.000 2.508 54 G HA2 0.079 4.037 3.960 -0.003 0.000 0.278 54 G HA3 0.079 4.037 3.960 -0.003 0.000 0.278 54 G C 0.301 175.219 174.900 0.030 0.000 1.389 54 G CA -0.356 44.763 45.100 0.032 0.000 1.050 54 G HN 0.640 nan 8.290 nan 0.000 0.522 55 D N -0.813 119.616 120.400 0.048 0.000 2.144 55 D HA -0.118 4.520 4.640 -0.003 0.000 0.200 55 D C 2.515 178.840 176.300 0.043 0.000 0.978 55 D CA 1.366 55.393 54.000 0.044 0.000 0.833 55 D CB 0.110 40.940 40.800 0.050 0.000 0.961 55 D HN 0.267 nan 8.370 nan 0.000 0.470 56 S N 0.605 116.330 115.700 0.040 0.000 2.353 56 S HA -0.194 4.275 4.470 -0.003 0.000 0.222 56 S C 1.796 176.411 174.600 0.025 0.000 1.035 56 S CA 1.344 59.560 58.200 0.027 0.000 1.025 56 S CB 0.039 63.250 63.200 0.019 0.000 0.902 56 S HN 0.078 nan 8.310 nan 0.000 0.440 57 E N 1.063 121.276 120.200 0.022 0.000 2.077 57 E HA -0.043 4.305 4.350 -0.003 0.000 0.193 57 E C 1.922 178.549 176.600 0.045 0.000 0.989 57 E CA 1.184 57.593 56.400 0.016 0.000 0.800 57 E CB -0.347 29.349 29.700 -0.005 0.000 0.746 57 E HN 0.580 nan 8.360 nan 0.000 0.452 58 I N 0.514 121.115 120.570 0.052 0.000 2.226 58 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 58 I C 1.968 178.192 176.117 0.177 0.000 1.100 58 I CA 1.394 62.763 61.300 0.114 0.000 1.374 58 I CB -0.385 37.665 38.000 0.083 0.000 1.057 58 I HN 0.139 nan 8.210 nan 0.000 0.413 59 T N 0.671 115.286 114.554 0.103 0.000 2.737 59 T HA -0.096 4.253 4.350 -0.003 0.000 0.265 59 T C 2.103 176.852 174.700 0.083 0.000 1.038 59 T CA 1.286 63.433 62.100 0.079 0.000 1.144 59 T CB -0.363 68.535 68.868 0.050 0.000 0.866 59 T HN 0.451 nan 8.240 nan 0.000 0.434 60 A N 1.492 124.361 122.820 0.081 0.000 1.940 60 A HA 0.130 4.448 4.320 -0.003 0.000 0.219 60 A C 2.594 180.270 177.584 0.152 0.000 1.176 60 A CA 1.855 53.946 52.037 0.090 0.000 0.631 60 A CB -1.001 18.031 19.000 0.053 0.000 0.814 60 A HN 0.521 nan 8.150 nan 0.000 0.446 61 A N -0.729 122.203 122.820 0.187 0.000 1.930 61 A HA -0.043 4.275 4.320 -0.003 0.000 0.215 61 A C 2.241 180.012 177.584 0.312 0.000 1.176 61 A CA 1.376 53.590 52.037 0.295 0.000 0.632 61 A CB -0.422 18.748 19.000 0.284 0.000 0.819 61 A HN 0.527 nan 8.150 nan 0.000 0.445 62 R N -0.155 120.415 120.500 0.118 0.000 2.066 62 R HA -0.150 4.188 4.340 -0.003 0.000 0.232 62 R C 1.774 177.996 176.300 -0.130 0.000 1.131 62 R CA 1.655 57.533 56.100 -0.371 0.000 0.955 62 R CB -0.350 29.729 30.300 -0.369 0.000 0.851 62 R HN 0.470 nan 8.270 nan 0.000 0.432 63 N N 0.083 118.782 118.700 -0.003 0.000 2.061 63 N HA -0.241 4.497 4.740 -0.003 0.000 0.193 63 N C 1.473 177.020 175.510 0.061 0.000 1.030 63 N CA 1.556 54.621 53.050 0.026 0.000 0.856 63 N CB -0.602 37.921 38.487 0.060 0.000 1.023 63 N HN 0.331 nan 8.380 nan 0.000 0.424 64 Y N 0.615 120.939 120.300 0.040 0.000 2.153 64 Y HA 0.002 4.551 4.550 -0.003 0.000 0.289 64 Y C 2.219 178.174 175.900 0.093 0.000 1.127 64 Y CA 1.852 60.001 58.100 0.081 0.000 1.131 64 Y CB -0.289 38.263 38.460 0.152 0.000 0.995 64 Y HN 0.077 nan 8.280 nan 0.000 0.505 65 A N -0.646 122.328 122.820 0.257 0.000 1.984 65 A HA 0.028 4.347 4.320 -0.003 0.000 0.214 65 A C 1.708 179.310 177.584 0.030 0.000 1.173 65 A CA 1.361 53.532 52.037 0.224 0.000 0.673 65 A CB -0.107 19.152 19.000 0.431 0.000 0.830 65 A HN 0.508 nan 8.150 nan 0.000 0.453 66 E N -1.139 119.007 120.200 -0.089 0.000 2.539 66 E HA 0.335 4.684 4.350 -0.003 0.000 0.215 66 E C 0.682 177.220 176.600 -0.104 0.000 0.965 66 E CA 0.548 56.870 56.400 -0.130 0.000 1.019 66 E CB 0.577 30.108 29.700 -0.281 0.000 1.059 66 E HN 0.699 nan 8.360 nan 0.000 0.496 67 G N 1.356 110.099 108.800 -0.095 0.000 2.705 67 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.686 67 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.686 67 G C 0.778 175.640 174.900 -0.063 0.000 1.285 67 G CA -0.179 44.878 45.100 -0.071 0.000 0.800 67 G HN 0.206 nan 8.290 nan 0.000 0.611 68 A N 0.499 123.295 122.820 -0.040 0.000 1.917 68 A HA 0.211 4.529 4.320 -0.003 0.000 0.219 68 A C 2.676 180.243 177.584 -0.028 0.000 1.182 68 A CA 2.674 54.694 52.037 -0.028 0.000 0.633 68 A CB -0.632 18.359 19.000 -0.015 0.000 0.819 68 A HN 2.432 nan 8.150 nan 0.000 0.448 69 G N -0.782 108.002 108.800 -0.027 0.000 3.181 69 G HA2 0.403 4.361 3.960 -0.003 0.000 0.219 69 G HA3 0.403 4.361 3.960 -0.003 0.000 0.219 69 G C 0.733 175.624 174.900 -0.014 0.000 1.182 69 G CA 0.569 45.657 45.100 -0.019 0.000 0.791 69 G HN 0.739 nan 8.290 nan 0.000 0.537 70 G N -0.390 108.390 108.800 -0.033 0.000 2.570 70 G HA2 0.450 4.409 3.960 -0.003 0.000 0.276 70 G HA3 0.450 4.409 3.960 -0.003 0.000 0.276 70 G C -0.967 173.963 174.900 0.050 0.000 1.346 70 G CA -0.626 44.455 45.100 -0.031 0.000 1.034 70 G HN 0.407 nan 8.290 nan 0.000 0.512 71 F N -1.468 118.368 119.950 -0.190 0.000 2.639 71 F HA 0.493 5.019 4.527 -0.003 0.000 0.326 71 F C -1.787 173.947 175.800 -0.109 0.000 1.150 71 F CA -1.279 56.641 58.000 -0.133 0.000 1.057 71 F CB 1.241 40.208 39.000 -0.055 0.000 1.300 71 F HN 0.279 nan 8.300 nan 0.000 0.486 72 F N 6.184 125.817 119.950 -0.528 0.000 2.434 72 F HA 0.341 4.867 4.527 -0.003 0.000 0.358 72 F C 1.302 176.587 175.800 -0.859 0.000 1.136 72 F CA -0.452 57.249 58.000 -0.499 0.000 1.157 72 F CB 1.315 40.128 39.000 -0.311 0.000 1.167 72 F HN 0.551 nan 8.300 nan 0.000 0.539 73 K N 2.030 122.223 120.400 -0.344 0.000 2.218 73 K HA -0.119 4.199 4.320 -0.003 0.000 0.205 73 K C 1.967 178.436 176.600 -0.219 0.000 1.046 73 K CA 1.393 57.520 56.287 -0.267 0.000 0.933 73 K CB -0.280 32.209 32.500 -0.017 0.000 0.728 73 K HN 0.814 nan 8.250 nan 0.000 0.454 74 G N -0.072 108.618 108.800 -0.184 0.000 2.682 74 G HA2 -0.056 3.902 3.960 -0.003 0.000 0.221 74 G HA3 -0.056 3.902 3.960 -0.003 0.000 0.221 74 G C 1.407 176.191 174.900 -0.194 0.000 1.386 74 G CA 0.180 45.175 45.100 -0.175 0.000 0.909 74 G HN 0.125 nan 8.290 nan 0.000 0.558 75 I N 1.536 121.973 120.570 -0.221 0.000 2.143 75 I HA -0.216 3.952 4.170 -0.003 0.000 0.245 75 I C 1.721 177.768 176.117 -0.117 0.000 1.068 75 I CA 1.597 62.782 61.300 -0.192 0.000 1.326 75 I CB -0.147 37.677 38.000 -0.293 0.000 1.028 75 I HN 0.125 nan 8.210 nan 0.000 0.412 76 D N 0.420 120.737 120.400 -0.139 0.000 2.340 76 D HA 0.087 4.725 4.640 -0.003 0.000 0.220 76 D C 1.840 178.102 176.300 -0.063 0.000 1.039 76 D CA 0.668 54.601 54.000 -0.113 0.000 0.866 76 D CB 0.234 40.916 40.800 -0.196 0.000 0.913 76 D HN 0.321 nan 8.370 nan 0.000 0.523 77 A N 0.141 122.886 122.820 -0.125 0.000 2.178 77 A HA 0.105 4.423 4.320 -0.003 0.000 0.211 77 A C 0.863 178.459 177.584 0.021 0.000 1.157 77 A CA -0.040 52.010 52.037 0.021 0.000 0.780 77 A CB -0.255 18.735 19.000 -0.016 0.000 0.828 77 A HN 0.120 nan 8.150 nan 0.000 0.476 78 L N 0.668 121.890 121.223 -0.002 0.000 2.410 78 L HA 0.211 4.549 4.340 -0.003 0.000 0.273 78 L C -1.314 175.596 176.870 0.066 0.000 1.144 78 L CA -1.123 53.736 54.840 0.031 0.000 0.863 78 L CB 0.336 42.407 42.059 0.019 0.000 1.140 78 L HN 0.083 nan 8.230 nan 0.000 0.463 79 P HA -0.026 nan 4.420 nan 0.000 0.224 79 P C 0.154 177.493 177.300 0.065 0.000 1.157 79 P CA 0.794 63.948 63.100 0.089 0.000 0.799 79 P CB 0.379 32.147 31.700 0.113 0.000 0.809 80 L N 0.989 122.250 121.223 0.062 0.000 2.255 80 L HA 0.334 4.672 4.340 -0.003 0.000 0.289 80 L C 0.464 177.346 176.870 0.019 0.000 1.046 80 L CA -0.230 54.632 54.840 0.036 0.000 0.816 80 L CB 1.017 43.093 42.059 0.029 0.000 1.197 80 L HN -0.062 nan 8.230 nan 0.000 0.427 81 T N -0.253 114.310 114.554 0.016 0.000 2.908 81 T HA 0.943 5.292 4.350 -0.003 0.000 0.290 81 T C -0.014 174.688 174.700 0.004 0.000 1.034 81 T CA -0.634 61.467 62.100 0.002 0.000 1.010 81 T CB 2.418 71.294 68.868 0.012 0.000 1.068 81 T HN 0.612 nan 8.240 nan 0.000 0.481 82 G N 0.191 108.986 108.800 -0.008 0.000 2.706 82 G HA2 0.597 4.555 3.960 -0.003 0.000 0.307 82 G HA3 0.597 4.555 3.960 -0.003 0.000 0.307 82 G C -2.143 172.765 174.900 0.013 0.000 1.307 82 G CA -0.951 44.155 45.100 0.010 0.000 0.790 82 G HN 0.715 nan 8.290 nan 0.000 0.503 83 Q N -0.335 119.498 119.800 0.056 0.000 2.304 83 Q HA 0.542 4.881 4.340 -0.003 0.000 0.270 83 Q C -1.355 174.770 176.000 0.209 0.000 1.035 83 Q CA -0.803 55.063 55.803 0.105 0.000 0.781 83 Q CB 2.496 31.294 28.738 0.101 0.000 1.261 83 Q HN 0.706 nan 8.270 nan 0.000 0.444 84 Y N -0.709 119.647 120.300 0.093 0.000 2.549 84 Y HA 0.868 5.417 4.550 -0.003 0.000 0.339 84 Y C -0.521 175.452 175.900 0.121 0.000 1.053 84 Y CA -1.788 56.378 58.100 0.110 0.000 1.105 84 Y CB 0.640 39.167 38.460 0.111 0.000 1.258 84 Y HN 0.551 nan 8.280 nan 0.000 0.478 85 T N 0.049 114.653 114.554 0.082 0.000 2.902 85 T HA 0.507 4.856 4.350 -0.003 0.000 0.283 85 T C -0.792 173.728 174.700 -0.298 0.000 1.009 85 T CA -0.424 61.610 62.100 -0.111 0.000 1.051 85 T CB 0.851 69.766 68.868 0.080 0.000 0.999 85 T HN 0.930 nan 8.240 nan 0.000 0.474 86 H N -0.790 118.232 119.070 -0.079 0.000 2.750 86 H HA 0.319 4.874 4.556 -0.003 0.000 0.239 86 H C -0.377 174.883 175.328 -0.113 0.000 1.210 86 H CA -1.216 54.710 56.048 -0.204 0.000 0.936 86 H CB -1.288 28.398 29.762 -0.127 0.000 2.074 86 H HN 0.727 nan 8.280 nan 0.000 0.622 87 Y N 0.477 120.748 120.300 -0.049 0.000 2.550 87 Y HA 0.547 5.096 4.550 -0.003 0.000 0.343 87 Y C 0.405 176.300 175.900 -0.009 0.000 1.245 87 Y CA -0.779 57.322 58.100 0.002 0.000 1.462 87 Y CB 0.493 38.936 38.460 -0.027 0.000 1.340 87 Y HN 0.325 nan 8.280 nan 0.000 0.604 88 A N 3.683 126.554 122.820 0.086 0.000 2.420 88 A HA 0.793 5.111 4.320 -0.003 0.000 0.291 88 A C -0.885 176.735 177.584 0.059 0.000 1.228 88 A CA -1.136 50.901 52.037 0.000 0.000 0.933 88 A CB 0.608 19.611 19.000 0.006 0.000 1.428 88 A HN 0.829 nan 8.150 nan 0.000 0.493 89 L N 0.593 121.831 121.223 0.025 0.000 2.333 89 L HA 0.374 4.712 4.340 -0.003 0.000 0.269 89 L C 0.097 176.984 176.870 0.029 0.000 1.010 89 L CA -0.881 53.976 54.840 0.029 0.000 0.818 89 L CB 1.562 43.636 42.059 0.024 0.000 1.306 89 L HN 0.812 nan 8.230 nan 0.000 0.430 90 N N 1.675 120.369 118.700 -0.011 0.000 2.444 90 N HA 0.028 4.766 4.740 -0.003 0.000 0.271 90 N C 0.485 175.979 175.510 -0.026 0.000 1.069 90 N CA -0.055 52.987 53.050 -0.014 0.000 0.965 90 N CB 1.692 40.156 38.487 -0.039 0.000 1.092 90 N HN 0.616 nan 8.380 nan 0.000 0.476 91 K N 4.192 124.561 120.400 -0.053 0.000 2.044 91 K HA -0.160 4.159 4.320 -0.003 0.000 0.210 91 K C 1.464 177.980 176.600 -0.141 0.000 1.049 91 K CA 1.650 57.835 56.287 -0.169 0.000 0.927 91 K CB 0.155 32.399 32.500 -0.426 0.000 0.713 91 K HN 0.538 nan 8.250 nan 0.000 0.443 92 K N -0.783 119.554 120.400 -0.104 0.000 2.026 92 K HA -0.098 4.221 4.320 -0.003 0.000 0.208 92 K C 2.131 178.704 176.600 -0.045 0.000 1.048 92 K CA 1.951 58.195 56.287 -0.072 0.000 0.929 92 K CB -0.120 32.346 32.500 -0.056 0.000 0.713 92 K HN 0.460 nan 8.250 nan 0.000 0.439 93 T N -3.668 110.863 114.554 -0.038 0.000 3.014 93 T HA 0.191 4.540 4.350 -0.003 0.000 0.250 93 T C 1.390 176.079 174.700 -0.019 0.000 1.060 93 T CA 0.444 62.531 62.100 -0.022 0.000 1.040 93 T CB 0.635 69.491 68.868 -0.020 0.000 0.971 93 T HN 0.345 nan 8.240 nan 0.000 0.497 94 G N 1.369 110.152 108.800 -0.029 0.000 2.155 94 G HA2 -0.273 3.686 3.960 -0.003 0.000 0.257 94 G HA3 -0.273 3.686 3.960 -0.003 0.000 0.257 94 G C -0.014 174.877 174.900 -0.015 0.000 0.983 94 G CA 0.450 45.538 45.100 -0.021 0.000 0.676 94 G HN 0.685 nan 8.290 nan 0.000 0.528 95 K N 0.637 121.018 120.400 -0.031 0.000 2.098 95 K HA 0.532 4.851 4.320 -0.003 0.000 0.257 95 K C -2.244 174.294 176.600 -0.103 0.000 0.999 95 K CA -2.062 54.192 56.287 -0.056 0.000 0.924 95 K CB 0.931 33.397 32.500 -0.057 0.000 1.028 95 K HN -0.016 nan 8.250 nan 0.000 0.466 96 P HA -0.033 nan 4.420 nan 0.000 0.268 96 P C -1.169 175.815 177.300 -0.527 0.000 1.205 96 P CA 0.128 63.032 63.100 -0.327 0.000 0.771 96 P CB 0.466 31.815 31.700 -0.584 0.000 0.858 97 D N 1.920 122.119 120.400 -0.335 0.000 2.464 97 D HA 0.133 4.771 4.640 -0.003 0.000 0.243 97 D C 0.433 176.642 176.300 -0.151 0.000 1.104 97 D CA -0.535 53.317 54.000 -0.247 0.000 0.883 97 D CB 0.239 41.003 40.800 -0.059 0.000 1.050 97 D HN 0.228 nan 8.370 nan 0.000 0.524 98 Y N 1.355 121.704 120.300 0.081 0.000 2.241 98 Y HA -0.117 4.432 4.550 -0.003 0.000 0.286 98 Y C 1.158 177.131 175.900 0.122 0.000 1.166 98 Y CA 0.612 58.763 58.100 0.085 0.000 1.203 98 Y CB -0.119 38.357 38.460 0.027 0.000 0.977 98 Y HN 0.143 nan 8.280 nan 0.000 0.529 99 V N 0.299 120.341 119.914 0.213 0.000 2.378 99 V HA 0.295 4.413 4.120 -0.003 0.000 0.288 99 V C 0.170 176.343 176.094 0.132 0.000 1.016 99 V CA -0.963 61.448 62.300 0.184 0.000 0.840 99 V CB 1.431 33.338 31.823 0.140 0.000 0.994 99 V HN 0.090 nan 8.190 nan 0.000 0.431 100 T N 2.875 117.527 114.554 0.163 0.000 2.912 100 T HA 0.450 4.799 4.350 -0.003 0.000 0.280 100 T C -0.543 174.220 174.700 0.104 0.000 0.989 100 T CA -0.529 61.640 62.100 0.115 0.000 0.995 100 T CB 1.397 70.351 68.868 0.144 0.000 1.077 100 T HN 0.934 nan 8.240 nan 0.000 0.531 101 D N -0.050 120.403 120.400 0.088 0.000 2.442 101 D HA 0.277 4.915 4.640 -0.003 0.000 0.254 101 D C 1.149 177.563 176.300 0.190 0.000 1.069 101 D CA -0.366 53.723 54.000 0.148 0.000 1.017 101 D CB 1.037 41.871 40.800 0.058 0.000 1.172 101 D HN 0.478 nan 8.370 nan 0.000 0.561 102 S N -0.787 115.075 115.700 0.269 0.000 2.522 102 S HA 0.082 4.551 4.470 -0.003 0.000 0.227 102 S C 1.822 176.442 174.600 0.033 0.000 0.986 102 S CA 0.539 58.867 58.200 0.213 0.000 0.929 102 S CB -0.453 62.903 63.200 0.260 0.000 0.769 102 S HN 0.621 nan 8.310 nan 0.000 0.529 103 A N 2.213 125.032 122.820 -0.002 0.000 1.854 103 A HA 0.425 4.744 4.320 -0.003 0.000 0.214 103 A C 2.531 180.001 177.584 -0.190 0.000 1.192 103 A CA 1.360 53.336 52.037 -0.102 0.000 0.611 103 A CB -1.474 17.472 19.000 -0.091 0.000 0.832 103 A HN 0.778 nan 8.150 nan 0.000 0.442 104 A N 0.333 123.056 122.820 -0.161 0.000 1.930 104 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 104 A C 2.489 179.954 177.584 -0.198 0.000 1.175 104 A CA 2.306 54.223 52.037 -0.200 0.000 0.627 104 A CB -0.927 17.977 19.000 -0.159 0.000 0.815 104 A HN 0.841 nan 8.150 nan 0.000 0.443 105 S N 0.411 116.039 115.700 -0.121 0.000 2.368 105 S HA 0.042 4.511 4.470 -0.003 0.000 0.224 105 S C 2.146 176.479 174.600 -0.444 0.000 1.029 105 S CA 1.188 59.332 58.200 -0.092 0.000 0.988 105 S CB -0.771 62.507 63.200 0.130 0.000 0.838 105 S HN 0.852 nan 8.310 nan 0.000 0.462 106 A N 1.889 124.283 122.820 -0.711 0.000 1.933 106 A HA -0.037 4.281 4.320 -0.003 0.000 0.218 106 A C 2.386 179.294 177.584 -1.126 0.000 1.175 106 A CA 2.004 53.114 52.037 -1.544 0.000 0.628 106 A CB -1.640 16.893 19.000 -0.778 0.000 0.814 106 A HN 0.536 nan 8.150 nan 0.000 0.444 107 T N 0.285 114.475 114.554 -0.606 0.000 2.788 107 T HA -0.035 4.313 4.350 -0.003 0.000 0.268 107 T C 2.168 176.628 174.700 -0.399 0.000 1.044 107 T CA 1.478 63.315 62.100 -0.439 0.000 1.139 107 T CB -0.383 68.287 68.868 -0.329 0.000 0.867 107 T HN 0.605 nan 8.240 nan 0.000 0.454 108 A N 1.378 123.985 122.820 -0.354 0.000 1.873 108 A HA -0.079 4.239 4.320 -0.003 0.000 0.215 108 A C 2.152 179.701 177.584 -0.058 0.000 1.186 108 A CA 1.729 53.645 52.037 -0.202 0.000 0.616 108 A CB -1.031 17.888 19.000 -0.135 0.000 0.823 108 A HN 0.859 nan 8.150 nan 0.000 0.442 109 W N 1.057 122.370 121.300 0.022 0.000 2.518 109 W HA 0.007 4.666 4.660 -0.003 0.000 0.273 109 W C 1.969 178.599 176.519 0.186 0.000 1.247 109 W CA 1.323 58.744 57.345 0.126 0.000 1.288 109 W CB -1.006 28.551 29.460 0.162 0.000 1.107 109 W HN 0.321 nan 8.180 nan 0.000 0.586 110 S N 0.021 115.652 115.700 -0.114 0.000 2.436 110 S HA -0.088 4.381 4.470 -0.003 0.000 0.228 110 S C 1.604 176.238 174.600 0.057 0.000 1.014 110 S CA 1.426 59.649 58.200 0.038 0.000 0.950 110 S CB -1.034 62.059 63.200 -0.177 0.000 0.784 110 S HN 0.437 nan 8.310 nan 0.000 0.504 111 T N -4.325 110.015 114.554 -0.357 0.000 2.986 111 T HA 0.533 4.882 4.350 -0.003 0.000 0.264 111 T C 1.389 175.166 174.700 -1.538 0.000 0.964 111 T CA 0.651 62.228 62.100 -0.872 0.000 0.895 111 T CB 0.204 68.835 68.868 -0.395 0.000 1.163 111 T HN 1.254 nan 8.240 nan 0.000 0.517 112 G N 0.715 108.939 108.800 -0.959 0.000 2.136 112 G HA2 -0.112 3.847 3.960 -0.003 0.000 0.242 112 G HA3 -0.112 3.847 3.960 -0.003 0.000 0.242 112 G C -0.040 174.736 174.900 -0.208 0.000 0.989 112 G CA 0.095 44.891 45.100 -0.507 0.000 0.682 112 G HN 1.320 nan 8.290 nan 0.000 0.522 113 V N 0.190 119.922 119.914 -0.303 0.000 2.686 113 V HA 0.656 4.774 4.120 -0.003 0.000 0.306 113 V C 0.001 175.961 176.094 -0.223 0.000 1.065 113 V CA -1.364 60.783 62.300 -0.255 0.000 0.894 113 V CB 1.626 33.214 31.823 -0.392 0.000 1.004 113 V HN 0.210 nan 8.190 nan 0.000 0.424 114 K N 3.149 123.447 120.400 -0.171 0.000 2.414 114 K HA 0.340 4.658 4.320 -0.003 0.000 0.272 114 K C -0.014 176.495 176.600 -0.151 0.000 0.993 114 K CA 0.272 56.456 56.287 -0.171 0.000 0.964 114 K CB 1.138 33.554 32.500 -0.141 0.000 0.925 114 K HN 0.867 nan 8.250 nan 0.000 0.487 115 T N 0.567 115.028 114.554 -0.155 0.000 2.696 115 T HA 0.502 4.850 4.350 -0.003 0.000 0.291 115 T C -1.502 173.137 174.700 -0.103 0.000 1.095 115 T CA -0.751 61.257 62.100 -0.153 0.000 1.026 115 T CB 0.503 69.198 68.868 -0.289 0.000 1.390 115 T HN 0.417 nan 8.240 nan 0.000 0.513 116 Y N 0.600 120.852 120.300 -0.080 0.000 2.376 116 Y HA 0.686 5.234 4.550 -0.003 0.000 0.325 116 Y C 0.389 176.260 175.900 -0.049 0.000 1.199 116 Y CA -1.472 56.591 58.100 -0.062 0.000 1.206 116 Y CB 0.118 38.541 38.460 -0.060 0.000 1.229 116 Y HN 0.348 nan 8.280 nan 0.000 0.480 117 N N 1.160 119.901 118.700 0.069 0.000 2.412 117 N HA 0.275 5.013 4.740 -0.003 0.000 0.254 117 N C 1.057 176.585 175.510 0.030 0.000 1.232 117 N CA 1.537 54.591 53.050 0.007 0.000 0.880 117 N CB 0.895 39.404 38.487 0.036 0.000 1.076 117 N HN 1.133 nan 8.380 nan 0.000 0.458 118 G N -0.065 108.701 108.800 -0.056 0.000 2.313 118 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.215 118 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.215 118 G C 0.160 174.986 174.900 -0.123 0.000 1.023 118 G CA 0.080 45.167 45.100 -0.021 0.000 0.626 118 G HN 0.905 nan 8.290 nan 0.000 0.503 119 A N 1.036 123.615 122.820 -0.402 0.000 2.450 119 A HA 0.675 4.994 4.320 -0.003 0.000 0.255 119 A C 0.178 177.579 177.584 -0.304 0.000 1.096 119 A CA 0.304 52.035 52.037 -0.510 0.000 0.778 119 A CB 0.236 18.520 19.000 -1.194 0.000 1.031 119 A HN 0.836 nan 8.150 nan 0.000 0.494 120 L N 2.675 123.782 121.223 -0.194 0.000 2.319 120 L HA 0.508 4.846 4.340 -0.003 0.000 0.281 120 L C 1.198 177.976 176.870 -0.154 0.000 1.005 120 L CA 0.084 54.815 54.840 -0.182 0.000 0.828 120 L CB 1.465 43.435 42.059 -0.149 0.000 1.227 120 L HN 1.184 nan 8.230 nan 0.000 0.415 121 G N 3.142 111.836 108.800 -0.176 0.000 2.203 121 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.263 121 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.263 121 G C -0.090 174.936 174.900 0.210 0.000 1.012 121 G CA 0.531 45.602 45.100 -0.049 0.000 0.749 121 G HN 0.673 nan 8.290 nan 0.000 0.512 122 V N -2.658 117.300 119.914 0.073 0.000 2.925 122 V HA 0.826 4.944 4.120 -0.003 0.000 0.311 122 V C 0.146 176.292 176.094 0.086 0.000 1.104 122 V CA -0.568 61.814 62.300 0.136 0.000 0.954 122 V CB 2.068 33.966 31.823 0.125 0.000 1.022 122 V HN 0.387 nan 8.190 nan 0.000 0.427 123 D N 3.262 123.784 120.400 0.203 0.000 2.376 123 D HA 0.181 4.819 4.640 -0.003 0.000 0.268 123 D C 1.437 177.814 176.300 0.128 0.000 1.252 123 D CA 0.071 54.129 54.000 0.098 0.000 1.041 123 D CB 0.409 41.291 40.800 0.136 0.000 1.109 123 D HN 0.824 nan 8.370 nan 0.000 0.552 124 I N -3.173 117.385 120.570 -0.020 0.000 2.756 124 I HA -0.099 4.069 4.170 -0.003 0.000 0.262 124 I C 0.716 176.727 176.117 -0.177 0.000 1.225 124 I CA 0.882 62.163 61.300 -0.031 0.000 1.472 124 I CB -0.487 37.386 38.000 -0.212 0.000 1.094 124 I HN 0.220 nan 8.210 nan 0.000 0.454 125 H N 2.424 121.565 119.070 0.118 0.000 2.524 125 H HA 0.191 4.745 4.556 -0.003 0.000 0.280 125 H C 0.175 175.547 175.328 0.073 0.000 1.018 125 H CA 0.338 56.426 56.048 0.067 0.000 1.165 125 H CB -0.271 29.527 29.762 0.061 0.000 1.411 125 H HN 0.576 nan 8.280 nan 0.000 0.569 126 E N 0.265 120.577 120.200 0.186 0.000 2.722 126 E HA -0.244 4.105 4.350 -0.003 0.000 0.265 126 E C 0.307 176.981 176.600 0.123 0.000 1.081 126 E CA 0.467 56.968 56.400 0.169 0.000 0.781 126 E CB -1.300 28.477 29.700 0.129 0.000 1.372 126 E HN 0.412 nan 8.360 nan 0.000 0.423 127 K N 1.853 122.336 120.400 0.137 0.000 2.211 127 K HA 0.192 4.510 4.320 -0.003 0.000 0.275 127 K C -0.391 176.188 176.600 -0.035 0.000 1.024 127 K CA -0.632 55.671 56.287 0.026 0.000 0.887 127 K CB 0.846 33.348 32.500 0.003 0.000 1.084 127 K HN -0.165 nan 8.250 nan 0.000 0.463 128 D N 2.798 123.120 120.400 -0.130 0.000 2.419 128 D HA 0.031 4.669 4.640 -0.003 0.000 0.236 128 D C -0.429 175.652 176.300 -0.364 0.000 1.165 128 D CA 0.744 54.631 54.000 -0.188 0.000 0.882 128 D CB 0.362 40.945 40.800 -0.361 0.000 1.201 128 D HN 0.448 nan 8.370 nan 0.000 0.443 129 H N 0.589 119.602 119.070 -0.094 0.000 2.877 129 H HA 0.251 4.805 4.556 -0.002 0.000 0.347 129 H C -2.363 172.961 175.328 -0.006 0.000 1.042 129 H CA -1.569 54.439 56.048 -0.067 0.000 1.276 129 H CB 1.837 31.549 29.762 -0.083 0.000 1.681 129 H HN 0.194 nan 8.280 nan 0.000 0.521 130 P HA -0.058 nan 4.420 nan 0.000 0.267 130 P C 0.459 177.841 177.300 0.137 0.000 1.200 130 P CA 0.130 63.293 63.100 0.105 0.000 0.772 130 P CB 0.701 32.445 31.700 0.073 0.000 0.855 131 T N -0.925 113.721 114.554 0.153 0.000 2.927 131 T HA 0.276 4.624 4.350 -0.003 0.000 0.281 131 T C 1.132 175.896 174.700 0.107 0.000 0.998 131 T CA -0.673 61.492 62.100 0.109 0.000 1.019 131 T CB 0.645 69.525 68.868 0.020 0.000 1.061 131 T HN 0.167 nan 8.240 nan 0.000 0.518 132 I N 0.978 121.588 120.570 0.068 0.000 2.493 132 I HA 0.053 4.221 4.170 -0.003 0.000 0.254 132 I C 2.002 177.906 176.117 -0.356 0.000 1.160 132 I CA 0.971 62.144 61.300 -0.211 0.000 1.445 132 I CB -0.397 37.337 38.000 -0.442 0.000 1.086 132 I HN 0.771 nan 8.210 nan 0.000 0.433 133 L N -0.027 121.040 121.223 -0.259 0.000 2.072 133 L HA -0.154 4.184 4.340 -0.003 0.000 0.205 133 L C 2.319 179.167 176.870 -0.036 0.000 1.079 133 L CA 1.485 56.240 54.840 -0.141 0.000 0.752 133 L CB -0.418 41.646 42.059 0.007 0.000 0.906 133 L HN 0.200 nan 8.230 nan 0.000 0.436 134 E N -0.485 119.714 120.200 -0.001 0.000 2.153 134 E HA -0.260 4.089 4.350 -0.003 0.000 0.194 134 E C 2.144 178.753 176.600 0.015 0.000 0.988 134 E CA 1.693 58.113 56.400 0.033 0.000 0.811 134 E CB -0.130 29.613 29.700 0.071 0.000 0.746 134 E HN 0.557 nan 8.360 nan 0.000 0.466 135 M N 0.125 119.719 119.600 -0.009 0.000 2.098 135 M HA -0.081 4.398 4.480 -0.003 0.000 0.262 135 M C 2.543 178.822 176.300 -0.034 0.000 1.072 135 M CA 1.315 56.603 55.300 -0.020 0.000 1.133 135 M CB -0.188 32.389 32.600 -0.038 0.000 1.344 135 M HN 0.127 nan 8.290 nan 0.000 0.414 136 A N 0.463 123.243 122.820 -0.068 0.000 1.883 136 A HA -0.236 4.082 4.320 -0.003 0.000 0.217 136 A C 2.123 179.719 177.584 0.020 0.000 1.186 136 A CA 2.100 54.122 52.037 -0.026 0.000 0.624 136 A CB -0.747 18.246 19.000 -0.012 0.000 0.822 136 A HN 0.428 nan 8.150 nan 0.000 0.444 137 K N -0.544 119.872 120.400 0.027 0.000 2.020 137 K HA -0.164 4.154 4.320 -0.003 0.000 0.212 137 K C 2.233 178.851 176.600 0.029 0.000 1.050 137 K CA 1.392 57.704 56.287 0.041 0.000 0.929 137 K CB -0.395 32.131 32.500 0.043 0.000 0.714 137 K HN 0.394 nan 8.250 nan 0.000 0.443 138 A N 0.836 123.669 122.820 0.021 0.000 1.958 138 A HA -0.191 4.128 4.320 -0.003 0.000 0.221 138 A C 2.168 179.761 177.584 0.016 0.000 1.178 138 A CA 2.145 54.193 52.037 0.018 0.000 0.642 138 A CB -0.738 18.271 19.000 0.015 0.000 0.816 138 A HN 0.500 nan 8.150 nan 0.000 0.453 139 A N -2.048 120.780 122.820 0.013 0.000 2.235 139 A HA 0.402 4.720 4.320 -0.003 0.000 0.208 139 A C 1.763 179.360 177.584 0.022 0.000 1.172 139 A CA 1.228 53.273 52.037 0.012 0.000 0.786 139 A CB -0.926 18.076 19.000 0.003 0.000 0.804 139 A HN 2.008 nan 8.150 nan 0.000 0.479 140 G N -1.206 107.611 108.800 0.029 0.000 2.132 140 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.228 140 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.228 140 G C -0.019 174.911 174.900 0.051 0.000 1.000 140 G CA 0.245 45.366 45.100 0.035 0.000 0.693 140 G HN 0.423 nan 8.290 nan 0.000 0.515 141 L N -0.141 121.122 121.223 0.065 0.000 2.400 141 L HA 0.802 5.141 4.340 -0.003 0.000 0.264 141 L C 1.088 178.032 176.870 0.123 0.000 1.061 141 L CA -0.625 54.276 54.840 0.102 0.000 0.799 141 L CB 1.243 43.371 42.059 0.115 0.000 1.240 141 L HN 0.282 nan 8.230 nan 0.000 0.461 142 A N 0.585 123.507 122.820 0.169 0.000 2.354 142 A HA 0.572 4.890 4.320 -0.003 0.000 0.269 142 A C 0.030 177.744 177.584 0.218 0.000 1.109 142 A CA -0.228 51.899 52.037 0.150 0.000 0.800 142 A CB 0.331 19.403 19.000 0.119 0.000 1.045 142 A HN 0.736 nan 8.150 nan 0.000 0.489 143 T N -0.354 114.303 114.554 0.171 0.000 2.848 143 T HA 0.717 5.065 4.350 -0.003 0.000 0.285 143 T C -0.150 174.651 174.700 0.168 0.000 0.995 143 T CA -0.037 62.201 62.100 0.231 0.000 0.970 143 T CB 1.687 70.684 68.868 0.215 0.000 0.976 143 T HN 1.305 nan 8.240 nan 0.000 0.441 144 G N 1.402 110.313 108.800 0.184 0.000 2.566 144 G HA2 0.567 4.526 3.960 -0.003 0.000 0.311 144 G HA3 0.567 4.526 3.960 -0.003 0.000 0.311 144 G C -1.372 173.596 174.900 0.113 0.000 1.322 144 G CA -0.812 44.343 45.100 0.093 0.000 0.969 144 G HN 0.736 nan 8.290 nan 0.000 0.490 145 N N 1.122 119.878 118.700 0.094 0.000 2.549 145 N HA 0.496 5.234 4.740 -0.003 0.000 0.281 145 N C -1.294 174.258 175.510 0.069 0.000 1.084 145 N CA -0.264 52.849 53.050 0.104 0.000 0.862 145 N CB 1.957 40.514 38.487 0.117 0.000 1.333 145 N HN 0.236 nan 8.380 nan 0.000 0.523 146 V N 1.409 121.353 119.914 0.051 0.000 2.656 146 V HA 0.776 4.895 4.120 -0.003 0.000 0.307 146 V C -0.259 175.858 176.094 0.037 0.000 1.051 146 V CA -0.563 61.760 62.300 0.039 0.000 0.893 146 V CB 1.626 33.452 31.823 0.005 0.000 0.999 146 V HN 0.668 nan 8.190 nan 0.000 0.426 147 S N 1.859 117.587 115.700 0.046 0.000 2.615 147 S HA 0.505 4.973 4.470 -0.003 0.000 0.269 147 S C 0.479 175.104 174.600 0.042 0.000 1.161 147 S CA 0.275 58.499 58.200 0.040 0.000 0.817 147 S CB 2.225 65.458 63.200 0.055 0.000 1.131 147 S HN 0.952 nan 8.310 nan 0.000 0.467 148 T N -0.004 114.567 114.554 0.028 0.000 3.069 148 T HA 0.616 4.965 4.350 -0.003 0.000 0.252 148 T C 0.699 175.429 174.700 0.050 0.000 1.053 148 T CA 0.364 62.481 62.100 0.028 0.000 0.964 148 T CB 0.114 68.980 68.868 -0.005 0.000 1.005 148 T HN 0.813 nan 8.240 nan 0.000 0.532 149 A N 1.444 124.299 122.820 0.058 0.000 2.298 149 A HA 0.645 4.963 4.320 -0.003 0.000 0.302 149 A C -0.151 177.477 177.584 0.073 0.000 1.177 149 A CA -0.924 51.156 52.037 0.071 0.000 0.912 149 A CB 0.477 19.523 19.000 0.077 0.000 1.331 149 A HN 0.475 nan 8.150 nan 0.000 0.504 150 E N -0.336 119.911 120.200 0.079 0.000 2.392 150 E HA 0.174 4.522 4.350 -0.003 0.000 0.264 150 E C 0.293 176.892 176.600 -0.001 0.000 1.024 150 E CA -0.097 56.338 56.400 0.058 0.000 0.903 150 E CB 0.453 30.205 29.700 0.087 0.000 0.963 150 E HN 0.490 nan 8.360 nan 0.000 0.432 151 L N 2.275 123.498 121.223 0.001 0.000 2.456 151 L HA -0.196 4.142 4.340 -0.003 0.000 0.224 151 L C 1.700 178.486 176.870 -0.140 0.000 1.148 151 L CA 0.900 55.728 54.840 -0.020 0.000 0.825 151 L CB -0.249 41.838 42.059 0.048 0.000 0.937 151 L HN 0.514 nan 8.230 nan 0.000 0.450 152 Q N -0.792 118.815 119.800 -0.321 0.000 2.432 152 Q HA -0.015 4.323 4.340 -0.003 0.000 0.205 152 Q C 0.442 176.098 176.000 -0.574 0.000 0.945 152 Q CA 0.203 55.613 55.803 -0.655 0.000 0.924 152 Q CB -0.170 27.730 28.738 -1.396 0.000 1.016 152 Q HN 0.264 nan 8.270 nan 0.000 0.503 153 D N -0.434 119.802 120.400 -0.273 0.000 2.449 153 D HA 0.051 4.689 4.640 -0.003 0.000 0.236 153 D C 0.947 177.234 176.300 -0.022 0.000 1.149 153 D CA 0.596 54.575 54.000 -0.035 0.000 0.878 153 D CB 0.805 41.648 40.800 0.071 0.000 1.198 153 D HN 0.160 nan 8.370 nan 0.000 0.446 154 A N 2.733 125.578 122.820 0.041 0.000 1.903 154 A HA -0.275 4.043 4.320 -0.003 0.000 0.219 154 A C 2.128 179.703 177.584 -0.015 0.000 1.191 154 A CA 2.648 54.690 52.037 0.008 0.000 0.638 154 A CB -1.169 17.852 19.000 0.035 0.000 0.823 154 A HN 0.734 nan 8.150 nan 0.000 0.451 155 T N 0.593 115.175 114.554 0.046 0.000 2.555 155 T HA -0.123 4.225 4.350 -0.003 0.000 0.264 155 T C -0.094 174.657 174.700 0.085 0.000 1.083 155 T CA 1.922 64.078 62.100 0.094 0.000 1.179 155 T CB -1.477 67.497 68.868 0.176 0.000 0.863 155 T HN 0.515 nan 8.240 nan 0.000 0.412 156 P HA 0.128 nan 4.420 nan 0.000 0.219 156 P C 1.497 178.798 177.300 0.003 0.000 1.150 156 P CA 1.246 64.383 63.100 0.062 0.000 0.814 156 P CB -0.315 31.414 31.700 0.048 0.000 0.787 157 A N 1.013 123.804 122.820 -0.049 0.000 1.948 157 A HA -0.157 4.161 4.320 -0.003 0.000 0.220 157 A C 2.435 179.941 177.584 -0.129 0.000 1.177 157 A CA 2.307 54.284 52.037 -0.100 0.000 0.636 157 A CB -1.626 17.293 19.000 -0.136 0.000 0.815 157 A HN 0.226 nan 8.150 nan 0.000 0.449 158 A N -0.498 122.237 122.820 -0.143 0.000 2.076 158 A HA -0.012 4.306 4.320 -0.003 0.000 0.220 158 A C 2.022 179.488 177.584 -0.198 0.000 1.160 158 A CA 1.446 53.353 52.037 -0.216 0.000 0.653 158 A CB -0.549 18.275 19.000 -0.292 0.000 0.801 158 A HN 0.520 nan 8.150 nan 0.000 0.455 159 L N -0.737 120.432 121.223 -0.091 0.000 2.313 159 L HA -0.045 4.293 4.340 -0.003 0.000 0.214 159 L C 1.937 178.766 176.870 -0.068 0.000 1.119 159 L CA 1.082 55.898 54.840 -0.039 0.000 0.809 159 L CB -0.066 42.042 42.059 0.082 0.000 0.933 159 L HN 0.420 nan 8.230 nan 0.000 0.449 160 V N -5.000 114.855 119.914 -0.097 0.000 3.502 160 V HA 0.583 4.701 4.120 -0.003 0.000 0.288 160 V C 0.502 176.511 176.094 -0.142 0.000 1.461 160 V CA -0.019 62.235 62.300 -0.076 0.000 1.029 160 V CB 0.077 31.893 31.823 -0.012 0.000 0.843 160 V HN 0.103 nan 8.190 nan 0.000 0.438 161 A N 0.083 122.733 122.820 -0.284 0.000 2.454 161 A HA 0.849 5.167 4.320 -0.003 0.000 0.302 161 A C -1.045 176.240 177.584 -0.499 0.000 1.079 161 A CA -0.538 51.339 52.037 -0.266 0.000 0.731 161 A CB 1.160 20.075 19.000 -0.142 0.000 1.299 161 A HN 0.512 nan 8.150 nan 0.000 0.413 162 H N 1.377 120.428 119.070 -0.032 0.000 2.866 162 H HA 0.493 5.048 4.556 -0.003 0.000 0.287 162 H C -0.836 174.482 175.328 -0.016 0.000 1.106 162 H CA -0.314 55.717 56.048 -0.028 0.000 1.396 162 H CB 1.054 30.804 29.762 -0.020 0.000 1.469 162 H HN 0.718 nan 8.280 nan 0.000 0.500 163 V N 0.045 119.990 119.914 0.052 0.000 3.007 163 V HA 0.397 4.516 4.120 -0.003 0.000 0.311 163 V C 1.096 177.221 176.094 0.051 0.000 1.120 163 V CA -0.834 61.494 62.300 0.047 0.000 0.980 163 V CB 1.965 33.802 31.823 0.024 0.000 1.033 163 V HN 0.645 nan 8.190 nan 0.000 0.429 164 T N -1.478 113.126 114.554 0.082 0.000 3.148 164 T HA 0.283 4.632 4.350 -0.003 0.000 0.253 164 T C 0.612 175.398 174.700 0.143 0.000 1.134 164 T CA 0.676 62.865 62.100 0.148 0.000 1.051 164 T CB -0.349 68.604 68.868 0.143 0.000 0.959 164 T HN 1.450 nan 8.240 nan 0.000 0.525 165 S N 0.695 116.439 115.700 0.074 0.000 2.584 165 S HA 0.320 4.788 4.470 -0.003 0.000 0.280 165 S C 0.775 175.404 174.600 0.048 0.000 1.162 165 S CA -0.973 57.267 58.200 0.066 0.000 0.951 165 S CB 1.288 64.529 63.200 0.069 0.000 1.108 165 S HN 0.475 nan 8.310 nan 0.000 0.464 166 R N 3.419 123.945 120.500 0.043 0.000 2.241 166 R HA 0.042 4.380 4.340 -0.003 0.000 0.224 166 R C 1.060 177.465 176.300 0.175 0.000 1.101 166 R CA 1.068 57.215 56.100 0.078 0.000 0.995 166 R CB -0.391 29.948 30.300 0.064 0.000 0.870 166 R HN 0.513 nan 8.270 nan 0.000 0.463 167 K N 0.517 120.974 120.400 0.095 0.000 2.365 167 K HA 0.044 4.362 4.320 -0.003 0.000 0.199 167 K C 0.335 176.993 176.600 0.095 0.000 1.045 167 K CA 0.542 56.846 56.287 0.030 0.000 0.962 167 K CB 0.150 32.625 32.500 -0.041 0.000 0.759 167 K HN 0.158 nan 8.250 nan 0.000 0.469 168 c N 2.618 121.295 118.600 0.128 0.000 3.329 168 c HA 0.094 4.662 4.570 -0.003 0.000 0.537 168 c C 1.371 175.561 174.090 0.166 0.000 1.034 168 c CA -0.808 55.584 56.329 0.105 0.000 1.086 168 c CB -2.390 40.154 42.510 0.056 0.000 1.392 168 c HN 0.327 nan 8.230 nan 0.000 0.612 169 Y N 1.849 122.116 120.300 -0.055 0.000 2.089 169 Y HA 0.085 4.633 4.550 -0.003 0.000 0.282 169 Y C 1.913 177.745 175.900 -0.114 0.000 1.139 169 Y CA 1.778 59.830 58.100 -0.080 0.000 1.123 169 Y CB -0.735 37.683 38.460 -0.071 0.000 0.980 169 Y HN 0.527 nan 8.280 nan 0.000 0.493 170 G N -2.556 106.286 108.800 0.071 0.000 2.816 170 G HA2 0.374 4.332 3.960 -0.003 0.000 0.288 170 G HA3 0.374 4.332 3.960 -0.003 0.000 0.288 170 G C -2.106 172.788 174.900 -0.010 0.000 1.334 170 G CA -1.117 43.967 45.100 -0.026 0.000 0.978 170 G HN -0.175 nan 8.290 nan 0.000 0.493 171 P HA -0.203 nan 4.420 nan 0.000 0.215 171 P C 2.342 179.642 177.300 -0.001 0.000 1.157 171 P CA 2.497 65.593 63.100 -0.008 0.000 0.874 171 P CB -0.022 31.674 31.700 -0.007 0.000 0.790 172 S N 0.127 115.825 115.700 -0.003 0.000 2.359 172 S HA -0.232 4.237 4.470 -0.003 0.000 0.223 172 S C 2.136 176.734 174.600 -0.003 0.000 1.039 172 S CA 1.983 60.181 58.200 -0.003 0.000 1.042 172 S CB -1.440 61.756 63.200 -0.006 0.000 0.915 172 S HN 0.168 nan 8.310 nan 0.000 0.439 173 A N 1.071 123.891 122.820 -0.001 0.000 1.897 173 A HA 0.063 4.381 4.320 -0.003 0.000 0.215 173 A C 2.460 180.047 177.584 0.006 0.000 1.181 173 A CA 1.902 53.938 52.037 -0.003 0.000 0.620 173 A CB -1.575 17.423 19.000 -0.002 0.000 0.821 173 A HN 0.627 nan 8.150 nan 0.000 0.443 174 T N 0.506 115.068 114.554 0.014 0.000 2.652 174 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 174 T C 2.198 176.905 174.700 0.011 0.000 1.039 174 T CA 1.814 63.924 62.100 0.016 0.000 1.153 174 T CB -0.485 68.391 68.868 0.014 0.000 0.863 174 T HN 0.485 nan 8.240 nan 0.000 0.428 175 S N 0.798 116.502 115.700 0.008 0.000 2.407 175 S HA -0.190 4.278 4.470 -0.003 0.000 0.235 175 S C 1.987 176.590 174.600 0.004 0.000 1.036 175 S CA 1.427 59.631 58.200 0.006 0.000 1.013 175 S CB -0.250 62.953 63.200 0.004 0.000 0.820 175 S HN 0.575 nan 8.310 nan 0.000 0.476 176 E N 0.372 120.573 120.200 0.001 0.000 2.045 176 E HA -0.050 4.299 4.350 -0.003 0.000 0.190 176 E C 1.878 178.478 176.600 -0.000 0.000 0.968 176 E CA 0.480 56.879 56.400 -0.002 0.000 0.813 176 E CB 0.106 29.802 29.700 -0.007 0.000 0.780 176 E HN 0.222 nan 8.360 nan 0.000 0.455 177 K N -0.074 120.327 120.400 0.002 0.000 2.076 177 K HA 0.023 4.341 4.320 -0.003 0.000 0.204 177 K C 1.089 177.699 176.600 0.017 0.000 1.051 177 K CA 0.603 56.894 56.287 0.007 0.000 0.949 177 K CB -0.084 32.420 32.500 0.006 0.000 0.726 177 K HN 0.143 nan 8.250 nan 0.000 0.443 178 c N 2.719 121.331 118.600 0.020 0.000 3.094 178 c HA 0.312 4.880 4.570 -0.003 0.000 0.262 178 c C -1.780 172.322 174.090 0.021 0.000 1.459 178 c CA -1.262 55.083 56.329 0.026 0.000 1.570 178 c CB 0.415 42.945 42.510 0.034 0.000 2.056 178 c HN 0.199 nan 8.230 nan 0.000 0.499 179 P HA -0.107 nan 4.420 nan 0.000 0.216 179 P C 1.714 179.022 177.300 0.014 0.000 1.150 179 P CA 1.716 64.823 63.100 0.012 0.000 0.843 179 P CB 0.124 31.829 31.700 0.008 0.000 0.787 180 G N -1.434 107.376 108.800 0.017 0.000 2.598 180 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.215 180 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.215 180 G C 1.183 176.096 174.900 0.021 0.000 1.131 180 G CA 0.500 45.610 45.100 0.017 0.000 0.785 180 G HN 0.340 nan 8.290 nan 0.000 0.539 181 N N -0.081 118.634 118.700 0.025 0.000 2.368 181 N HA 0.287 5.026 4.740 -0.003 0.000 0.178 181 N C 1.122 176.646 175.510 0.023 0.000 1.076 181 N CA 0.102 53.168 53.050 0.028 0.000 0.889 181 N CB 0.364 38.872 38.487 0.034 0.000 1.040 181 N HN 0.233 nan 8.380 nan 0.000 0.463 182 A N 1.054 123.886 122.820 0.020 0.000 2.584 182 A HA -0.067 4.252 4.320 -0.003 0.000 0.239 182 A C 1.277 178.873 177.584 0.020 0.000 1.043 182 A CA -0.062 51.986 52.037 0.017 0.000 0.756 182 A CB 0.012 19.020 19.000 0.014 0.000 0.963 182 A HN 0.278 nan 8.150 nan 0.000 0.511 183 L N 1.847 123.084 121.223 0.023 0.000 2.081 183 L HA -0.205 4.133 4.340 -0.003 0.000 0.212 183 L C 2.682 179.567 176.870 0.025 0.000 1.080 183 L CA 2.742 57.600 54.840 0.030 0.000 0.754 183 L CB -0.528 41.556 42.059 0.042 0.000 0.893 183 L HN 0.920 nan 8.230 nan 0.000 0.433 184 E N -0.635 119.577 120.200 0.020 0.000 2.152 184 E HA -0.237 4.111 4.350 -0.003 0.000 0.192 184 E C 1.599 178.205 176.600 0.011 0.000 0.983 184 E CA 1.028 57.437 56.400 0.015 0.000 0.818 184 E CB -0.335 29.372 29.700 0.012 0.000 0.758 184 E HN 0.325 nan 8.360 nan 0.000 0.467 185 K N 0.205 120.612 120.400 0.011 0.000 2.546 185 K HA 0.174 4.493 4.320 -0.003 0.000 0.198 185 K C 0.869 177.475 176.600 0.009 0.000 1.028 185 K CA 0.643 56.935 56.287 0.009 0.000 1.150 185 K CB 0.057 32.562 32.500 0.008 0.000 0.876 185 K HN 0.399 nan 8.250 nan 0.000 0.508 186 G N -0.575 108.232 108.800 0.011 0.000 2.176 186 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.253 186 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.253 186 G C 0.625 175.532 174.900 0.013 0.000 0.979 186 G CA -0.160 44.946 45.100 0.010 0.000 0.641 186 G HN 0.565 nan 8.290 nan 0.000 0.530 187 G N -0.521 108.288 108.800 0.016 0.000 2.590 187 G HA2 0.393 4.352 3.960 -0.003 0.000 0.276 187 G HA3 0.393 4.352 3.960 -0.003 0.000 0.276 187 G C 0.856 175.770 174.900 0.024 0.000 1.337 187 G CA 0.582 45.694 45.100 0.018 0.000 1.030 187 G HN 0.380 nan 8.290 nan 0.000 0.534 188 K N -0.968 119.449 120.400 0.028 0.000 2.361 188 K HA 0.329 4.648 4.320 -0.003 0.000 0.196 188 K C 1.066 177.690 176.600 0.040 0.000 1.039 188 K CA 0.849 57.157 56.287 0.035 0.000 1.001 188 K CB 0.054 32.578 32.500 0.041 0.000 0.795 188 K HN 1.015 nan 8.250 nan 0.000 0.495 189 G N 0.290 109.109 108.800 0.032 0.000 2.479 189 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.686 189 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.686 189 G C -0.536 174.370 174.900 0.010 0.000 1.295 189 G CA -0.459 44.654 45.100 0.023 0.000 0.922 189 G HN 0.200 nan 8.290 nan 0.000 0.582 190 S N -0.842 114.853 115.700 -0.008 0.000 2.608 190 S HA 0.518 4.987 4.470 -0.003 0.000 0.261 190 S C 1.904 176.472 174.600 -0.054 0.000 1.314 190 S CA 0.114 58.300 58.200 -0.023 0.000 0.992 190 S CB 0.787 63.966 63.200 -0.036 0.000 0.935 190 S HN 0.968 nan 8.310 nan 0.000 0.564 191 I N 1.099 121.627 120.570 -0.070 0.000 2.151 191 I HA -0.245 3.924 4.170 -0.003 0.000 0.243 191 I C 2.669 178.688 176.117 -0.163 0.000 1.080 191 I CA 1.925 63.155 61.300 -0.117 0.000 1.339 191 I CB -1.153 36.750 38.000 -0.161 0.000 1.039 191 I HN 0.760 nan 8.210 nan 0.000 0.409 192 T N -0.237 114.178 114.554 -0.231 0.000 2.708 192 T HA -0.187 4.161 4.350 -0.003 0.000 0.266 192 T C 1.751 176.310 174.700 -0.234 0.000 1.037 192 T CA 1.369 63.264 62.100 -0.342 0.000 1.146 192 T CB -0.309 68.202 68.868 -0.595 0.000 0.865 192 T HN 0.382 nan 8.240 nan 0.000 0.435 193 E N 1.083 121.184 120.200 -0.165 0.000 2.085 193 E HA -0.175 4.173 4.350 -0.003 0.000 0.194 193 E C 2.541 179.106 176.600 -0.059 0.000 0.994 193 E CA 1.155 57.496 56.400 -0.098 0.000 0.801 193 E CB -0.128 29.544 29.700 -0.046 0.000 0.743 193 E HN 0.557 nan 8.360 nan 0.000 0.453 194 Q N 0.288 120.062 119.800 -0.045 0.000 2.119 194 Q HA -0.143 4.195 4.340 -0.003 0.000 0.201 194 Q C 2.407 178.401 176.000 -0.011 0.000 0.972 194 Q CA 0.854 56.653 55.803 -0.008 0.000 0.847 194 Q CB -0.144 28.599 28.738 0.008 0.000 0.903 194 Q HN 0.320 nan 8.270 nan 0.000 0.433 195 L N 0.668 121.863 121.223 -0.047 0.000 2.013 195 L HA -0.242 4.096 4.340 -0.003 0.000 0.212 195 L C 2.090 178.964 176.870 0.006 0.000 1.073 195 L CA 1.377 56.203 54.840 -0.023 0.000 0.753 195 L CB -0.207 41.825 42.059 -0.043 0.000 0.890 195 L HN 0.234 nan 8.230 nan 0.000 0.432 196 L N -0.082 121.116 121.223 -0.043 0.000 2.079 196 L HA -0.242 4.096 4.340 -0.003 0.000 0.210 196 L C 2.377 179.297 176.870 0.084 0.000 1.081 196 L CA 1.209 56.016 54.840 -0.055 0.000 0.752 196 L CB -0.824 41.140 42.059 -0.159 0.000 0.896 196 L HN 0.413 nan 8.230 nan 0.000 0.433 197 N N 0.301 119.027 118.700 0.044 0.000 2.084 197 N HA -0.141 4.597 4.740 -0.003 0.000 0.190 197 N C 1.915 177.480 175.510 0.091 0.000 1.030 197 N CA 1.534 54.626 53.050 0.069 0.000 0.849 197 N CB -0.411 38.113 38.487 0.061 0.000 1.012 197 N HN 0.292 nan 8.380 nan 0.000 0.423 198 A N 0.586 123.457 122.820 0.086 0.000 1.892 198 A HA -0.119 4.199 4.320 -0.003 0.000 0.218 198 A C 0.940 178.585 177.584 0.102 0.000 1.188 198 A CA 1.459 53.548 52.037 0.087 0.000 0.631 198 A CB -0.432 18.612 19.000 0.073 0.000 0.822 198 A HN 0.438 nan 8.150 nan 0.000 0.447 199 R N -2.257 118.339 120.500 0.160 0.000 3.322 199 R HA -0.148 4.190 4.340 -0.003 0.000 0.266 199 R C 0.198 176.558 176.300 0.099 0.000 1.072 199 R CA 0.099 56.291 56.100 0.153 0.000 0.715 199 R CB -2.160 28.161 30.300 0.034 0.000 1.199 199 R HN 0.920 nan 8.270 nan 0.000 0.421 200 A N 0.393 123.291 122.820 0.130 0.000 2.466 200 A HA 0.099 4.417 4.320 -0.003 0.000 0.238 200 A C 0.958 178.589 177.584 0.079 0.000 1.074 200 A CA 0.418 52.517 52.037 0.105 0.000 0.774 200 A CB 0.248 19.321 19.000 0.121 0.000 1.015 200 A HN 0.407 nan 8.150 nan 0.000 0.498 201 D N -0.293 120.137 120.400 0.050 0.000 2.178 201 D HA 0.080 4.719 4.640 -0.003 0.000 0.202 201 D C 0.091 176.403 176.300 0.020 0.000 0.974 201 D CA 1.362 55.368 54.000 0.011 0.000 0.841 201 D CB -0.194 40.604 40.800 -0.004 0.000 0.953 201 D HN 0.194 nan 8.370 nan 0.000 0.478 202 V N 0.018 119.954 119.914 0.037 0.000 2.623 202 V HA 0.468 4.587 4.120 -0.003 0.000 0.304 202 V C -0.599 175.528 176.094 0.056 0.000 1.054 202 V CA -0.721 61.598 62.300 0.031 0.000 0.882 202 V CB 2.284 34.100 31.823 -0.012 0.000 1.002 202 V HN -0.097 nan 8.190 nan 0.000 0.424 203 T N 6.232 120.821 114.554 0.057 0.000 3.031 203 T HA 0.699 5.048 4.350 -0.003 0.000 0.305 203 T C -0.817 173.906 174.700 0.039 0.000 0.985 203 T CA -0.340 61.791 62.100 0.053 0.000 1.008 203 T CB 0.974 69.873 68.868 0.051 0.000 1.005 203 T HN 0.392 nan 8.240 nan 0.000 0.444 204 L N 2.474 123.746 121.223 0.081 0.000 2.410 204 L HA 0.930 5.268 4.340 -0.003 0.000 0.270 204 L C 0.546 177.527 176.870 0.185 0.000 0.983 204 L CA -0.543 54.408 54.840 0.185 0.000 0.822 204 L CB 2.156 44.380 42.059 0.275 0.000 1.285 204 L HN 0.911 nan 8.230 nan 0.000 0.409 205 G N 1.008 109.942 108.800 0.222 0.000 2.356 205 G HA2 0.483 4.441 3.960 -0.003 0.000 0.281 205 G HA3 0.483 4.441 3.960 -0.003 0.000 0.281 205 G C -0.833 174.159 174.900 0.154 0.000 1.246 205 G CA 0.040 45.248 45.100 0.180 0.000 0.889 205 G HN 0.795 nan 8.290 nan 0.000 0.486 206 G N -1.645 107.220 108.800 0.107 0.000 2.945 206 G HA2 0.601 4.560 3.960 -0.003 0.000 0.156 206 G HA3 0.601 4.560 3.960 -0.003 0.000 0.156 206 G C 1.105 176.052 174.900 0.078 0.000 1.375 206 G CA 0.530 45.683 45.100 0.088 0.000 1.039 206 G HN 2.342 nan 8.290 nan 0.000 0.586 207 G N -1.194 107.664 108.800 0.098 0.000 2.359 207 G HA2 0.167 4.126 3.960 -0.003 0.000 0.298 207 G HA3 0.167 4.126 3.960 -0.003 0.000 0.298 207 G C 0.924 175.957 174.900 0.221 0.000 1.030 207 G CA 0.849 46.029 45.100 0.133 0.000 1.149 207 G HN 1.525 nan 8.290 nan 0.000 0.512 208 A N -0.163 122.746 122.820 0.148 0.000 2.072 208 A HA 0.247 4.565 4.320 -0.003 0.000 0.216 208 A C 2.139 179.853 177.584 0.216 0.000 1.156 208 A CA 1.909 54.042 52.037 0.162 0.000 0.701 208 A CB -0.184 18.817 19.000 0.001 0.000 0.816 208 A HN 0.595 nan 8.150 nan 0.000 0.458 209 K N -0.380 120.106 120.400 0.143 0.000 2.074 209 K HA -0.161 4.158 4.320 -0.003 0.000 0.209 209 K C 1.576 178.229 176.600 0.089 0.000 1.048 209 K CA 1.978 58.327 56.287 0.103 0.000 0.926 209 K CB -0.211 32.338 32.500 0.082 0.000 0.713 209 K HN 0.450 nan 8.250 nan 0.000 0.444 210 T N 0.036 114.630 114.554 0.067 0.000 3.085 210 T HA -0.009 4.339 4.350 -0.003 0.000 0.263 210 T C 0.962 175.572 174.700 -0.150 0.000 1.127 210 T CA 0.519 62.589 62.100 -0.051 0.000 1.103 210 T CB -0.112 68.686 68.868 -0.116 0.000 0.921 210 T HN 0.133 nan 8.240 nan 0.000 0.510 211 F N 1.161 121.086 119.950 -0.042 0.000 2.802 211 F HA 0.274 4.799 4.527 -0.003 0.000 0.300 211 F C 2.168 177.938 175.800 -0.050 0.000 1.168 211 F CA -0.079 57.880 58.000 -0.068 0.000 1.433 211 F CB -0.132 38.808 39.000 -0.099 0.000 1.115 211 F HN 0.163 nan 8.300 nan 0.000 0.582 212 A N -1.024 121.852 122.820 0.093 0.000 2.095 212 A HA 0.056 4.374 4.320 -0.003 0.000 0.212 212 A C 1.130 178.729 177.584 0.025 0.000 1.162 212 A CA -0.064 52.007 52.037 0.056 0.000 0.753 212 A CB -0.233 18.796 19.000 0.048 0.000 0.840 212 A HN 0.202 nan 8.150 nan 0.000 0.468 213 E N 0.728 120.928 120.200 -0.000 0.000 2.442 213 E HA 0.229 4.577 4.350 -0.003 0.000 0.260 213 E C -0.000 176.599 176.600 -0.002 0.000 1.148 213 E CA 0.791 57.185 56.400 -0.009 0.000 0.976 213 E CB 0.376 30.059 29.700 -0.030 0.000 0.967 213 E HN 0.442 nan 8.360 nan 0.000 0.454 214 T N -1.920 112.638 114.554 0.006 0.000 2.841 214 T HA 0.591 4.939 4.350 -0.003 0.000 0.283 214 T C -0.288 174.428 174.700 0.026 0.000 1.000 214 T CA -0.997 61.116 62.100 0.022 0.000 0.977 214 T CB 1.606 70.490 68.868 0.028 0.000 0.979 214 T HN 0.489 nan 8.240 nan 0.000 0.446 215 A N 2.837 125.685 122.820 0.048 0.000 2.546 215 A HA 0.418 4.737 4.320 -0.003 0.000 0.243 215 A C 1.637 179.253 177.584 0.052 0.000 1.063 215 A CA 0.237 52.311 52.037 0.061 0.000 0.757 215 A CB -0.248 18.822 19.000 0.116 0.000 0.991 215 A HN 1.251 nan 8.150 nan 0.000 0.503 216 T N -0.065 114.514 114.554 0.040 0.000 3.009 216 T HA 0.464 4.812 4.350 -0.003 0.000 0.258 216 T C 0.728 175.447 174.700 0.031 0.000 1.063 216 T CA 1.071 63.189 62.100 0.030 0.000 1.139 216 T CB -0.153 68.728 68.868 0.021 0.000 0.890 216 T HN 1.609 nan 8.240 nan 0.000 0.471 217 A N -0.466 122.379 122.820 0.042 0.000 2.524 217 A HA 0.821 5.140 4.320 -0.003 0.000 0.289 217 A C 0.497 178.115 177.584 0.056 0.000 1.248 217 A CA -0.309 51.749 52.037 0.036 0.000 0.712 217 A CB 0.732 19.749 19.000 0.028 0.000 1.312 217 A HN 1.563 nan 8.150 nan 0.000 0.441 218 G N -0.779 108.041 108.800 0.033 0.000 2.829 218 G HA2 -0.064 3.894 3.960 -0.003 0.000 0.628 218 G HA3 -0.064 3.894 3.960 -0.003 0.000 0.628 218 G C 0.508 175.384 174.900 -0.039 0.000 1.412 218 G CA 0.845 45.964 45.100 0.032 0.000 0.864 218 G HN 1.442 nan 8.290 nan 0.000 0.544 219 E N -0.826 119.254 120.200 -0.200 0.000 2.136 219 E HA -0.170 4.179 4.350 -0.003 0.000 0.202 219 E C 1.410 177.685 176.600 -0.541 0.000 1.019 219 E CA 2.350 58.409 56.400 -0.569 0.000 0.819 219 E CB -0.101 28.815 29.700 -1.306 0.000 0.739 219 E HN 0.578 nan 8.360 nan 0.000 0.458 220 W N 1.793 123.102 121.300 0.015 0.000 3.305 220 W HA 0.151 4.811 4.660 -0.001 0.000 0.392 220 W C 0.334 176.860 176.519 0.011 0.000 1.121 220 W CA -0.613 56.742 57.345 0.016 0.000 1.909 220 W CB -0.600 28.873 29.460 0.023 0.000 1.065 220 W HN 0.224 nan 8.180 nan 0.000 0.714 221 Q N 0.511 120.385 119.800 0.124 0.000 2.333 221 Q HA 0.184 4.523 4.340 -0.003 0.000 0.299 221 Q C 1.475 177.520 176.000 0.075 0.000 1.067 221 Q CA 2.376 58.229 55.803 0.083 0.000 0.943 221 Q CB 0.570 29.326 28.738 0.030 0.000 1.233 221 Q HN 0.404 nan 8.270 nan 0.000 0.401 222 G N 2.521 111.360 108.800 0.066 0.000 2.212 222 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.266 222 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.266 222 G C -0.283 174.658 174.900 0.068 0.000 0.978 222 G CA 0.595 45.727 45.100 0.054 0.000 0.632 222 G HN 0.601 nan 8.290 nan 0.000 0.537 223 K N 0.770 121.232 120.400 0.103 0.000 2.168 223 K HA 0.587 4.906 4.320 -0.003 0.000 0.239 223 K C 0.662 177.310 176.600 0.080 0.000 0.999 223 K CA 0.014 56.364 56.287 0.104 0.000 0.900 223 K CB 0.875 33.473 32.500 0.164 0.000 1.111 223 K HN 0.368 nan 8.250 nan 0.000 0.452 224 T N -1.645 112.946 114.554 0.062 0.000 2.899 224 T HA 0.189 4.538 4.350 -0.003 0.000 0.295 224 T C 1.666 176.389 174.700 0.039 0.000 1.033 224 T CA -0.663 61.464 62.100 0.046 0.000 1.084 224 T CB 0.409 69.303 68.868 0.044 0.000 0.979 224 T HN 0.465 nan 8.240 nan 0.000 0.532 225 L N 0.689 121.927 121.223 0.025 0.000 2.079 225 L HA -0.113 4.226 4.340 -0.003 0.000 0.210 225 L C 3.098 180.015 176.870 0.078 0.000 1.081 225 L CA 1.821 56.664 54.840 0.005 0.000 0.752 225 L CB -0.657 41.351 42.059 -0.086 0.000 0.896 225 L HN 0.803 nan 8.230 nan 0.000 0.433 226 R N 0.625 121.212 120.500 0.145 0.000 2.091 226 R HA -0.208 4.130 4.340 -0.003 0.000 0.238 226 R C 2.101 178.394 176.300 -0.012 0.000 1.136 226 R CA 1.748 57.889 56.100 0.070 0.000 0.959 226 R CB -0.163 30.161 30.300 0.041 0.000 0.856 226 R HN 0.365 nan 8.270 nan 0.000 0.437 227 E N 0.190 120.395 120.200 0.009 0.000 2.031 227 E HA -0.300 4.048 4.350 -0.003 0.000 0.193 227 E C 2.073 178.663 176.600 -0.016 0.000 0.994 227 E CA 1.614 58.022 56.400 0.013 0.000 0.800 227 E CB -0.119 29.610 29.700 0.047 0.000 0.752 227 E HN 0.524 nan 8.360 nan 0.000 0.447 228 Q N 0.720 120.483 119.800 -0.062 0.000 2.197 228 Q HA -0.241 4.098 4.340 -0.003 0.000 0.207 228 Q C 1.965 177.777 176.000 -0.313 0.000 0.984 228 Q CA 1.649 57.277 55.803 -0.291 0.000 0.869 228 Q CB -0.145 28.363 28.738 -0.384 0.000 0.906 228 Q HN 0.223 nan 8.270 nan 0.000 0.426 229 A N 1.214 123.925 122.820 -0.183 0.000 1.835 229 A HA -0.274 4.044 4.320 -0.003 0.000 0.215 229 A C 2.051 179.637 177.584 0.002 0.000 1.199 229 A CA 1.832 53.772 52.037 -0.162 0.000 0.615 229 A CB -0.852 17.992 19.000 -0.260 0.000 0.838 229 A HN 0.659 nan 8.150 nan 0.000 0.444 230 Q N -0.367 119.427 119.800 -0.011 0.000 2.135 230 Q HA -0.154 4.184 4.340 -0.003 0.000 0.204 230 Q C 2.294 178.322 176.000 0.046 0.000 0.981 230 Q CA 1.411 57.232 55.803 0.030 0.000 0.856 230 Q CB -0.564 28.179 28.738 0.008 0.000 0.902 230 Q HN 0.653 nan 8.270 nan 0.000 0.425 231 A N 1.984 124.823 122.820 0.032 0.000 1.948 231 A HA -0.205 4.114 4.320 -0.003 0.000 0.220 231 A C 1.962 179.604 177.584 0.097 0.000 1.177 231 A CA 1.460 53.551 52.037 0.090 0.000 0.636 231 A CB -0.417 18.659 19.000 0.126 0.000 0.815 231 A HN 0.284 nan 8.150 nan 0.000 0.449 232 R N -1.495 119.016 120.500 0.019 0.000 2.313 232 R HA 0.245 4.584 4.340 -0.003 0.000 0.199 232 R C 1.307 177.628 176.300 0.035 0.000 0.958 232 R CA 0.538 56.663 56.100 0.043 0.000 1.047 232 R CB -0.093 30.180 30.300 -0.044 0.000 0.955 232 R HN 0.699 nan 8.270 nan 0.000 0.481 233 G N -0.297 108.524 108.800 0.034 0.000 2.195 233 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.224 233 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.224 233 G C -0.187 174.672 174.900 -0.068 0.000 0.990 233 G CA -0.522 44.557 45.100 -0.036 0.000 0.639 233 G HN 0.263 nan 8.290 nan 0.000 0.514 234 Y N 2.348 122.614 120.300 -0.057 0.000 2.511 234 Y HA 0.388 4.936 4.550 -0.003 0.000 0.332 234 Y C 1.372 177.228 175.900 -0.074 0.000 1.177 234 Y CA 0.639 58.697 58.100 -0.071 0.000 1.422 234 Y CB 0.602 39.004 38.460 -0.096 0.000 1.271 234 Y HN 0.441 nan 8.280 nan 0.000 0.550 235 Q N 3.919 123.772 119.800 0.087 0.000 2.278 235 Q HA 0.575 4.913 4.340 -0.003 0.000 0.257 235 Q C -1.449 174.547 176.000 -0.007 0.000 0.928 235 Q CA -0.595 55.222 55.803 0.023 0.000 0.932 235 Q CB 1.323 30.059 28.738 -0.003 0.000 1.221 235 Q HN 0.569 nan 8.270 nan 0.000 0.434 236 L N 3.009 124.198 121.223 -0.057 0.000 2.309 236 L HA 0.753 5.091 4.340 -0.003 0.000 0.282 236 L C -0.135 176.656 176.870 -0.132 0.000 1.036 236 L CA -1.245 53.513 54.840 -0.137 0.000 0.806 236 L CB 1.555 43.510 42.059 -0.174 0.000 1.220 236 L HN 0.611 nan 8.230 nan 0.000 0.429 237 V N -0.568 119.228 119.914 -0.197 0.000 2.971 237 V HA 0.672 4.790 4.120 -0.003 0.000 0.309 237 V C 0.080 175.992 176.094 -0.304 0.000 1.130 237 V CA -0.094 62.108 62.300 -0.162 0.000 0.964 237 V CB 1.985 33.775 31.823 -0.055 0.000 1.029 237 V HN 0.827 nan 8.190 nan 0.000 0.427 238 S N 0.019 115.628 115.700 -0.153 0.000 2.787 238 S HA 0.415 4.883 4.470 -0.003 0.000 0.255 238 S C -0.172 174.515 174.600 0.145 0.000 1.051 238 S CA 0.332 58.440 58.200 -0.154 0.000 1.124 238 S CB -0.393 62.743 63.200 -0.106 0.000 1.104 238 S HN 1.256 nan 8.310 nan 0.000 0.623 239 D N -0.314 120.240 120.400 0.258 0.000 2.596 239 D HA 0.746 5.385 4.640 -0.003 0.000 0.262 239 D C 0.975 177.406 176.300 0.218 0.000 1.210 239 D CA -0.384 53.771 54.000 0.257 0.000 0.873 239 D CB 0.873 41.740 40.800 0.111 0.000 1.408 239 D HN -0.005 nan 8.370 nan 0.000 0.441 240 A N 0.652 123.510 122.820 0.063 0.000 1.865 240 A HA 0.039 4.358 4.320 -0.003 0.000 0.217 240 A C 2.197 179.791 177.584 0.017 0.000 1.191 240 A CA 2.920 54.944 52.037 -0.022 0.000 0.623 240 A CB -1.492 17.473 19.000 -0.059 0.000 0.826 240 A HN 0.809 nan 8.150 nan 0.000 0.444 241 A N 0.372 123.207 122.820 0.024 0.000 1.859 241 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 241 A C 2.547 180.148 177.584 0.028 0.000 1.209 241 A CA 3.368 55.416 52.037 0.019 0.000 0.639 241 A CB -1.425 17.586 19.000 0.019 0.000 0.835 241 A HN 1.043 nan 8.150 nan 0.000 0.450 242 S N -0.001 115.726 115.700 0.045 0.000 2.359 242 S HA -0.214 4.254 4.470 -0.003 0.000 0.224 242 S C 1.827 176.461 174.600 0.057 0.000 1.035 242 S CA 1.578 59.804 58.200 0.043 0.000 1.018 242 S CB -0.905 62.317 63.200 0.037 0.000 0.876 242 S HN 0.650 nan 8.310 nan 0.000 0.448 243 L N 2.787 124.078 121.223 0.112 0.000 2.129 243 L HA -0.075 4.263 4.340 -0.003 0.000 0.212 243 L C 1.696 178.591 176.870 0.042 0.000 1.087 243 L CA 1.737 56.651 54.840 0.123 0.000 0.757 243 L CB -1.149 41.026 42.059 0.192 0.000 0.896 243 L HN 0.210 nan 8.230 nan 0.000 0.434 244 N N -1.099 117.612 118.700 0.019 0.000 2.354 244 N HA -0.072 4.666 4.740 -0.003 0.000 0.179 244 N C 1.848 177.356 175.510 -0.003 0.000 1.021 244 N CA 1.107 54.154 53.050 -0.004 0.000 0.887 244 N CB 0.043 38.522 38.487 -0.012 0.000 0.974 244 N HN 0.358 nan 8.380 nan 0.000 0.437 245 S N 0.590 116.292 115.700 0.004 0.000 2.368 245 S HA -0.033 4.436 4.470 -0.003 0.000 0.225 245 S C 0.856 175.452 174.600 -0.005 0.000 1.030 245 S CA 0.220 58.419 58.200 -0.000 0.000 0.999 245 S CB -0.045 63.156 63.200 0.002 0.000 0.844 245 S HN 0.058 nan 8.310 nan 0.000 0.459 246 V N 3.442 123.354 119.914 -0.003 0.000 2.699 246 V HA -0.103 4.016 4.120 -0.003 0.000 0.296 246 V C 1.664 177.746 176.094 -0.019 0.000 1.030 246 V CA 1.194 63.488 62.300 -0.010 0.000 1.219 246 V CB -0.343 31.475 31.823 -0.007 0.000 0.848 246 V HN 0.677 nan 8.190 nan 0.000 0.468 247 T N 1.000 115.542 114.554 -0.020 0.000 3.037 247 T HA 0.140 4.488 4.350 -0.003 0.000 0.252 247 T C 0.432 175.114 174.700 -0.030 0.000 1.073 247 T CA 0.529 62.615 62.100 -0.023 0.000 1.091 247 T CB 0.251 69.108 68.868 -0.017 0.000 0.935 247 T HN 0.851 nan 8.240 nan 0.000 0.488 248 E N 0.062 120.244 120.200 -0.030 0.000 2.366 248 E HA 0.620 4.968 4.350 -0.003 0.000 0.278 248 E C -2.045 174.532 176.600 -0.039 0.000 0.923 248 E CA -1.362 55.017 56.400 -0.035 0.000 0.761 248 E CB 1.952 31.634 29.700 -0.029 0.000 1.231 248 E HN 0.235 nan 8.360 nan 0.000 0.443 249 A N 2.780 125.572 122.820 -0.046 0.000 2.427 249 A HA 0.778 5.096 4.320 -0.003 0.000 0.298 249 A C -1.244 176.311 177.584 -0.047 0.000 1.036 249 A CA -0.429 51.580 52.037 -0.046 0.000 0.701 249 A CB 1.142 20.114 19.000 -0.046 0.000 1.250 249 A HN 0.888 nan 8.150 nan 0.000 0.412 250 N N 0.409 119.076 118.700 -0.055 0.000 3.395 250 N HA 0.153 4.892 4.740 -0.003 0.000 0.293 250 N C 0.086 175.548 175.510 -0.080 0.000 1.489 250 N CA -0.648 52.372 53.050 -0.051 0.000 0.871 250 N CB 0.187 38.652 38.487 -0.038 0.000 1.649 250 N HN 0.168 nan 8.380 nan 0.000 0.501 251 Q N -0.470 119.290 119.800 -0.067 0.000 2.226 251 Q HA -0.067 4.271 4.340 -0.003 0.000 0.204 251 Q C 1.112 177.042 176.000 -0.118 0.000 0.975 251 Q CA 1.634 57.382 55.803 -0.092 0.000 0.866 251 Q CB -0.297 28.410 28.738 -0.052 0.000 0.915 251 Q HN 0.587 nan 8.270 nan 0.000 0.440 252 Q N 1.095 120.844 119.800 -0.086 0.000 1.990 252 Q HA -0.085 4.253 4.340 -0.003 0.000 0.200 252 Q C 0.580 176.512 176.000 -0.112 0.000 0.980 252 Q CA 1.324 57.080 55.803 -0.079 0.000 0.832 252 Q CB -0.163 28.545 28.738 -0.050 0.000 0.897 252 Q HN 0.462 nan 8.270 nan 0.000 0.427 253 K N 1.190 121.525 120.400 -0.108 0.000 2.682 253 K HA 0.413 4.731 4.320 -0.003 0.000 0.189 253 K C -2.651 173.870 176.600 -0.132 0.000 1.062 253 K CA -1.751 54.467 56.287 -0.116 0.000 0.997 253 K CB 1.408 33.869 32.500 -0.065 0.000 1.405 253 K HN -0.029 nan 8.250 nan 0.000 0.588 254 P HA -0.041 nan 4.420 nan 0.000 0.269 254 P C -0.505 176.769 177.300 -0.042 0.000 1.217 254 P CA -0.526 62.460 63.100 -0.191 0.000 0.783 254 P CB 0.734 32.163 31.700 -0.452 0.000 0.898 255 L N 2.865 124.112 121.223 0.039 0.000 2.317 255 L HA 0.588 4.926 4.340 -0.003 0.000 0.281 255 L C -1.023 175.903 176.870 0.094 0.000 1.024 255 L CA -0.651 54.225 54.840 0.061 0.000 0.810 255 L CB 0.982 43.051 42.059 0.016 0.000 1.240 255 L HN 0.192 nan 8.230 nan 0.000 0.427 256 L N 4.821 126.058 121.223 0.023 0.000 2.457 256 L HA 0.784 5.123 4.340 -0.003 0.000 0.266 256 L C -0.381 176.331 176.870 -0.263 0.000 0.979 256 L CA 0.027 54.797 54.840 -0.117 0.000 0.857 256 L CB 1.567 43.486 42.059 -0.233 0.000 1.213 256 L HN 0.686 nan 8.230 nan 0.000 0.418 257 G N 5.277 113.884 108.800 -0.321 0.000 2.335 257 G HA2 0.579 4.537 3.960 -0.003 0.000 0.314 257 G HA3 0.579 4.537 3.960 -0.003 0.000 0.314 257 G C -0.909 173.460 174.900 -0.886 0.000 1.129 257 G CA -0.389 44.292 45.100 -0.698 0.000 0.912 257 G HN 0.533 nan 8.290 nan 0.000 0.443 258 L N 3.366 124.038 121.223 -0.919 0.000 2.502 258 L HA 0.273 4.612 4.340 -0.003 0.000 0.247 258 L C 0.179 176.761 176.870 -0.480 0.000 1.180 258 L CA -0.584 53.898 54.840 -0.596 0.000 0.956 258 L CB 0.447 42.222 42.059 -0.473 0.000 1.282 258 L HN 0.596 nan 8.230 nan 0.000 0.470 259 F N 0.860 120.776 119.950 -0.056 0.000 2.773 259 F HA 0.297 4.823 4.527 -0.002 0.000 0.299 259 F C 1.244 177.033 175.800 -0.018 0.000 1.204 259 F CA 0.037 58.016 58.000 -0.035 0.000 1.454 259 F CB -0.312 38.669 39.000 -0.031 0.000 1.117 259 F HN 0.406 nan 8.300 nan 0.000 0.590 260 A N -0.784 122.082 122.820 0.076 0.000 2.583 260 A HA 0.339 4.657 4.320 -0.003 0.000 0.292 260 A C 0.105 177.719 177.584 0.051 0.000 1.045 260 A CA -0.731 51.349 52.037 0.071 0.000 0.672 260 A CB 0.221 19.277 19.000 0.093 0.000 1.283 260 A HN -0.087 nan 8.150 nan 0.000 0.419 261 D N 0.185 120.616 120.400 0.052 0.000 2.117 261 D HA 0.118 4.756 4.640 -0.003 0.000 0.198 261 D C 1.361 177.708 176.300 0.079 0.000 0.982 261 D CA 2.495 56.531 54.000 0.058 0.000 0.828 261 D CB 0.207 41.037 40.800 0.049 0.000 0.967 261 D HN 0.751 nan 8.370 nan 0.000 0.464 262 G N -0.479 108.367 108.800 0.077 0.000 3.364 262 G HA2 0.152 4.110 3.960 -0.003 0.000 0.191 262 G HA3 0.152 4.110 3.960 -0.003 0.000 0.191 262 G C -0.022 174.931 174.900 0.088 0.000 1.352 262 G CA -0.405 44.749 45.100 0.091 0.000 0.758 262 G HN -0.010 nan 8.290 nan 0.000 0.730 263 N N 0.724 119.473 118.700 0.082 0.000 2.513 263 N HA 0.280 5.018 4.740 -0.003 0.000 0.274 263 N C 0.142 175.692 175.510 0.067 0.000 1.189 263 N CA -0.044 53.052 53.050 0.076 0.000 0.975 263 N CB 1.225 39.755 38.487 0.072 0.000 1.157 263 N HN 0.276 nan 8.380 nan 0.000 0.465 264 M N 1.835 121.475 119.600 0.066 0.000 2.245 264 M HA 0.127 4.605 4.480 -0.003 0.000 0.330 264 M C -1.752 174.569 176.300 0.035 0.000 1.098 264 M CA -0.995 54.339 55.300 0.057 0.000 1.172 264 M CB -0.003 32.626 32.600 0.049 0.000 1.467 264 M HN 0.271 nan 8.290 nan 0.000 0.454 265 P HA 0.089 nan 4.420 nan 0.000 0.269 265 P C -0.772 176.535 177.300 0.010 0.000 1.209 265 P CA -0.396 62.718 63.100 0.024 0.000 0.776 265 P CB 0.193 31.908 31.700 0.026 0.000 0.876 266 V N 1.650 121.573 119.914 0.016 0.000 2.775 266 V HA 0.207 4.326 4.120 -0.003 0.000 0.299 266 V C 1.796 177.903 176.094 0.021 0.000 1.062 266 V CA -0.338 61.965 62.300 0.005 0.000 1.063 266 V CB 0.872 32.702 31.823 0.011 0.000 0.994 266 V HN 0.639 nan 8.190 nan 0.000 0.483 267 R N 2.486 122.974 120.500 -0.021 0.000 2.090 267 R HA 0.030 4.368 4.340 -0.003 0.000 0.228 267 R C -0.245 176.204 176.300 0.248 0.000 1.110 267 R CA 0.915 57.023 56.100 0.013 0.000 0.973 267 R CB 0.163 30.361 30.300 -0.170 0.000 0.869 267 R HN 0.732 nan 8.270 nan 0.000 0.440 268 W N 0.537 121.833 121.300 -0.007 0.000 2.761 268 W HA 0.511 5.170 4.660 -0.003 0.000 0.340 268 W C -0.668 175.843 176.519 -0.014 0.000 1.072 268 W CA -1.024 56.318 57.345 -0.006 0.000 1.215 268 W CB 0.829 30.282 29.460 -0.011 0.000 1.420 268 W HN -0.113 nan 8.180 nan 0.000 0.519 269 L N 1.657 123.006 121.223 0.209 0.000 2.333 269 L HA 1.016 5.355 4.340 -0.003 0.000 0.269 269 L C 0.524 177.433 176.870 0.066 0.000 1.010 269 L CA -0.781 54.123 54.840 0.106 0.000 0.818 269 L CB 2.069 44.167 42.059 0.065 0.000 1.306 269 L HN 0.541 nan 8.230 nan 0.000 0.430 270 G N 0.806 109.631 108.800 0.043 0.000 2.623 270 G HA2 0.616 4.574 3.960 -0.003 0.000 0.290 270 G HA3 0.616 4.574 3.960 -0.003 0.000 0.290 270 G C -3.177 171.731 174.900 0.015 0.000 1.437 270 G CA -0.756 44.356 45.100 0.020 0.000 0.798 270 G HN 0.271 nan 8.290 nan 0.000 0.488 271 P HA 0.317 nan 4.420 nan 0.000 0.274 271 P C -0.445 176.856 177.300 0.002 0.000 1.256 271 P CA -0.469 62.636 63.100 0.009 0.000 0.795 271 P CB 0.704 32.413 31.700 0.014 0.000 1.038 272 K N 0.781 121.178 120.400 -0.006 0.000 2.218 272 K HA 0.529 4.847 4.320 -0.003 0.000 0.276 272 K C -0.231 176.360 176.600 -0.016 0.000 1.022 272 K CA -0.620 55.650 56.287 -0.029 0.000 0.946 272 K CB 0.371 32.851 32.500 -0.033 0.000 1.000 272 K HN 0.520 nan 8.250 nan 0.000 0.468 273 A N 2.622 125.417 122.820 -0.041 0.000 2.520 273 A HA 0.220 4.538 4.320 -0.003 0.000 0.235 273 A C -0.066 177.537 177.584 0.033 0.000 1.065 273 A CA 0.342 52.390 52.037 0.018 0.000 0.764 273 A CB -0.128 18.896 19.000 0.040 0.000 1.002 273 A HN 0.857 nan 8.150 nan 0.000 0.502 274 T N -0.857 113.740 114.554 0.072 0.000 2.887 274 T HA 0.492 4.840 4.350 -0.003 0.000 0.292 274 T C -0.519 174.264 174.700 0.139 0.000 1.087 274 T CA -0.542 61.615 62.100 0.096 0.000 1.009 274 T CB 0.771 69.689 68.868 0.083 0.000 1.203 274 T HN 0.644 nan 8.240 nan 0.000 0.518 275 Y N 1.929 122.247 120.300 0.031 0.000 2.650 275 Y HA 0.119 4.667 4.550 -0.003 0.000 0.331 275 Y C 1.317 177.266 175.900 0.081 0.000 1.165 275 Y CA 0.905 59.012 58.100 0.011 0.000 1.473 275 Y CB -0.646 37.760 38.460 -0.090 0.000 1.224 275 Y HN 1.005 nan 8.280 nan 0.000 0.533 276 H N 1.948 120.723 119.070 -0.492 0.000 2.958 276 H HA -0.221 4.333 4.556 -0.003 0.000 0.274 276 H C 1.532 176.781 175.328 -0.132 0.000 1.184 276 H CA -0.001 55.822 56.048 -0.375 0.000 1.143 276 H CB -1.147 28.341 29.762 -0.457 0.000 1.297 276 H HN 0.998 nan 8.280 nan 0.000 0.356 277 G N 1.224 110.056 108.800 0.053 0.000 2.479 277 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.220 277 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.220 277 G C 1.587 176.508 174.900 0.034 0.000 1.115 277 G CA 0.969 46.101 45.100 0.053 0.000 0.757 277 G HN 0.703 nan 8.290 nan 0.000 0.560 278 N N 0.381 119.090 118.700 0.015 0.000 2.494 278 N HA 0.035 4.773 4.740 -0.003 0.000 0.182 278 N C 1.695 177.196 175.510 -0.015 0.000 1.076 278 N CA 0.645 53.698 53.050 0.005 0.000 0.908 278 N CB 0.003 38.488 38.487 -0.004 0.000 0.967 278 N HN 0.406 nan 8.380 nan 0.000 0.449 279 I N 0.893 121.445 120.570 -0.030 0.000 2.962 279 I HA -0.007 4.161 4.170 -0.003 0.000 0.246 279 I C 1.424 177.537 176.117 -0.006 0.000 1.091 279 I CA 0.424 61.699 61.300 -0.042 0.000 1.469 279 I CB -0.098 37.837 38.000 -0.108 0.000 1.324 279 I HN -0.198 nan 8.210 nan 0.000 0.461 280 D N 1.548 121.959 120.400 0.018 0.000 2.263 280 D HA -0.036 4.603 4.640 -0.003 0.000 0.208 280 D C 0.543 176.863 176.300 0.034 0.000 0.971 280 D CA 1.148 55.172 54.000 0.039 0.000 0.867 280 D CB 0.087 40.931 40.800 0.073 0.000 0.929 280 D HN 0.307 nan 8.370 nan 0.000 0.492 281 K N 0.381 120.799 120.400 0.030 0.000 2.395 281 K HA 0.374 4.693 4.320 -0.003 0.000 0.247 281 K C -2.528 174.085 176.600 0.023 0.000 0.973 281 K CA -1.765 54.539 56.287 0.028 0.000 0.828 281 K CB 2.579 35.100 32.500 0.035 0.000 1.272 281 K HN -0.159 nan 8.250 nan 0.000 0.439 282 P HA 0.045 nan 4.420 nan 0.000 0.272 282 P C -0.872 176.443 177.300 0.025 0.000 1.240 282 P CA -0.361 62.750 63.100 0.019 0.000 0.791 282 P CB 0.460 32.169 31.700 0.016 0.000 0.978 283 A N 1.494 124.329 122.820 0.026 0.000 2.477 283 A HA 0.312 4.631 4.320 -0.003 0.000 0.246 283 A C 0.182 177.792 177.584 0.043 0.000 1.078 283 A CA -0.221 51.838 52.037 0.038 0.000 0.770 283 A CB -0.267 18.756 19.000 0.038 0.000 1.011 283 A HN 0.355 nan 8.150 nan 0.000 0.494 284 V N 2.150 122.101 119.914 0.061 0.000 2.617 284 V HA 0.522 4.641 4.120 -0.003 0.000 0.298 284 V C 0.430 176.585 176.094 0.101 0.000 1.048 284 V CA -0.221 62.114 62.300 0.058 0.000 0.964 284 V CB 1.865 33.715 31.823 0.046 0.000 1.004 284 V HN 0.943 nan 8.190 nan 0.000 0.466 285 T N 2.745 117.341 114.554 0.071 0.000 2.809 285 T HA 0.298 4.646 4.350 -0.003 0.000 0.284 285 T C -0.293 174.411 174.700 0.006 0.000 0.992 285 T CA -0.312 61.841 62.100 0.088 0.000 0.957 285 T CB 0.851 69.729 68.868 0.017 0.000 0.942 285 T HN 0.742 nan 8.240 nan 0.000 0.439 286 c N 3.187 121.769 118.600 -0.030 0.000 2.637 286 c HA 0.401 4.970 4.570 -0.003 0.000 0.418 286 c C 1.284 175.211 174.090 -0.271 0.000 1.319 286 c CA -0.443 55.779 56.329 -0.178 0.000 1.949 286 c CB -0.496 41.826 42.510 -0.313 0.000 2.639 286 c HN 0.792 nan 8.230 nan 0.000 0.594 287 T N 5.512 119.965 114.554 -0.168 0.000 2.743 287 T HA 0.321 4.669 4.350 -0.003 0.000 0.292 287 T C -2.313 172.329 174.700 -0.096 0.000 0.972 287 T CA -0.509 61.514 62.100 -0.130 0.000 0.967 287 T CB 0.879 69.720 68.868 -0.046 0.000 0.926 287 T HN 0.471 nan 8.240 nan 0.000 0.459 288 P HA 0.071 nan 4.420 nan 0.000 0.267 288 P C -0.168 177.186 177.300 0.090 0.000 1.200 288 P CA -0.458 62.681 63.100 0.064 0.000 0.772 288 P CB 0.419 32.152 31.700 0.054 0.000 0.855 289 N N 3.669 122.454 118.700 0.140 0.000 2.399 289 N HA 0.061 4.800 4.740 -0.003 0.000 0.259 289 N C -1.489 174.059 175.510 0.063 0.000 1.160 289 N CA -2.099 51.005 53.050 0.090 0.000 0.946 289 N CB 0.010 38.553 38.487 0.094 0.000 1.156 289 N HN 0.210 nan 8.380 nan 0.000 0.489 290 P HA -0.102 nan 4.420 nan 0.000 0.228 290 P C -0.071 177.247 177.300 0.030 0.000 1.151 290 P CA 1.113 64.232 63.100 0.032 0.000 0.770 290 P CB 0.362 32.075 31.700 0.022 0.000 0.786 291 Q N -0.390 119.430 119.800 0.033 0.000 2.225 291 Q HA 0.133 4.471 4.340 -0.003 0.000 0.259 291 Q C 1.921 177.939 176.000 0.030 0.000 0.872 291 Q CA -0.335 55.485 55.803 0.029 0.000 1.042 291 Q CB 0.191 28.945 28.738 0.027 0.000 1.142 291 Q HN 0.310 nan 8.270 nan 0.000 0.463 292 R N -0.522 119.998 120.500 0.033 0.000 2.080 292 R HA 0.083 4.421 4.340 -0.003 0.000 0.222 292 R C -0.003 176.306 176.300 0.015 0.000 1.107 292 R CA 0.502 56.618 56.100 0.027 0.000 0.980 292 R CB -0.120 30.201 30.300 0.034 0.000 0.879 292 R HN 0.071 nan 8.270 nan 0.000 0.439 293 N N 0.049 118.757 118.700 0.014 0.000 4.209 293 N HA -0.113 4.625 4.740 -0.003 0.000 0.323 293 N C -0.568 174.940 175.510 -0.003 0.000 2.207 293 N CA 0.562 53.617 53.050 0.008 0.000 2.853 293 N CB -0.601 37.894 38.487 0.013 0.000 0.331 293 N HN 0.281 nan 8.380 nan 0.000 0.643 294 D N 0.332 120.731 120.400 -0.001 0.000 2.264 294 D HA -0.044 4.595 4.640 -0.003 0.000 0.208 294 D C 1.371 177.662 176.300 -0.016 0.000 0.966 294 D CA 1.706 55.700 54.000 -0.009 0.000 0.864 294 D CB 0.104 40.903 40.800 -0.002 0.000 0.933 294 D HN 0.563 nan 8.370 nan 0.000 0.499 295 S N -0.760 114.936 115.700 -0.006 0.000 2.575 295 S HA 0.085 4.553 4.470 -0.003 0.000 0.215 295 S C 0.648 175.245 174.600 -0.005 0.000 0.966 295 S CA -0.386 57.816 58.200 0.002 0.000 0.911 295 S CB 0.503 63.716 63.200 0.021 0.000 0.780 295 S HN -0.146 nan 8.310 nan 0.000 0.514 296 V N 4.346 124.240 119.914 -0.033 0.000 2.398 296 V HA 0.479 4.598 4.120 -0.003 0.000 0.286 296 V C -2.413 173.574 176.094 -0.178 0.000 1.026 296 V CA -2.156 60.095 62.300 -0.082 0.000 0.868 296 V CB 1.532 33.333 31.823 -0.036 0.000 0.982 296 V HN 0.246 nan 8.190 nan 0.000 0.443 297 P HA 0.253 nan 4.420 nan 0.000 0.279 297 P C -0.037 177.102 177.300 -0.269 0.000 1.239 297 P CA -0.113 62.778 63.100 -0.349 0.000 0.789 297 P CB 0.593 31.960 31.700 -0.554 0.000 0.933 298 T N -0.138 114.309 114.554 -0.180 0.000 2.788 298 T HA 0.121 4.470 4.350 -0.003 0.000 0.287 298 T C 1.217 175.825 174.700 -0.154 0.000 1.007 298 T CA -0.610 61.405 62.100 -0.141 0.000 1.005 298 T CB 0.253 69.059 68.868 -0.103 0.000 1.012 298 T HN 0.200 nan 8.240 nan 0.000 0.530 299 L N 1.170 122.315 121.223 -0.130 0.000 2.093 299 L HA 0.142 4.481 4.340 -0.003 0.000 0.208 299 L C 2.738 179.539 176.870 -0.115 0.000 1.085 299 L CA 2.152 56.919 54.840 -0.120 0.000 0.755 299 L CB -1.328 40.665 42.059 -0.109 0.000 0.904 299 L HN 0.916 nan 8.230 nan 0.000 0.435 300 A N -1.281 121.474 122.820 -0.109 0.000 2.019 300 A HA -0.242 4.076 4.320 -0.003 0.000 0.219 300 A C 2.207 179.733 177.584 -0.096 0.000 1.164 300 A CA 1.805 53.784 52.037 -0.096 0.000 0.644 300 A CB -0.470 18.480 19.000 -0.084 0.000 0.805 300 A HN 0.664 nan 8.150 nan 0.000 0.449 301 Q N -1.100 118.633 119.800 -0.112 0.000 2.062 301 Q HA -0.007 4.332 4.340 -0.003 0.000 0.196 301 Q C 2.169 178.089 176.000 -0.133 0.000 0.967 301 Q CA 1.492 57.223 55.803 -0.120 0.000 0.832 301 Q CB -0.193 28.461 28.738 -0.141 0.000 0.899 301 Q HN 0.724 nan 8.270 nan 0.000 0.442 302 M N -0.266 119.240 119.600 -0.156 0.000 2.229 302 M HA -0.127 4.351 4.480 -0.003 0.000 0.264 302 M C 2.024 178.263 176.300 -0.101 0.000 1.063 302 M CA 1.182 56.403 55.300 -0.132 0.000 1.114 302 M CB -0.262 32.262 32.600 -0.126 0.000 1.387 302 M HN 0.175 nan 8.290 nan 0.000 0.420 303 T N 0.061 114.553 114.554 -0.103 0.000 2.674 303 T HA -0.176 4.173 4.350 -0.003 0.000 0.265 303 T C 1.371 175.998 174.700 -0.122 0.000 1.039 303 T CA 1.788 63.827 62.100 -0.103 0.000 1.150 303 T CB -0.386 68.427 68.868 -0.092 0.000 0.864 303 T HN 0.338 nan 8.240 nan 0.000 0.427 304 D N 0.354 120.688 120.400 -0.110 0.000 2.117 304 D HA -0.045 4.593 4.640 -0.003 0.000 0.198 304 D C 2.192 178.412 176.300 -0.133 0.000 0.982 304 D CA 0.939 54.871 54.000 -0.113 0.000 0.828 304 D CB -0.095 40.656 40.800 -0.081 0.000 0.967 304 D HN 0.132 nan 8.370 nan 0.000 0.464 305 K N 0.395 120.727 120.400 -0.114 0.000 2.026 305 K HA 0.006 4.325 4.320 -0.003 0.000 0.208 305 K C 1.837 178.352 176.600 -0.142 0.000 1.048 305 K CA 1.404 57.627 56.287 -0.107 0.000 0.929 305 K CB -0.618 31.837 32.500 -0.074 0.000 0.713 305 K HN 0.061 nan 8.250 nan 0.000 0.439 306 A N 0.862 123.595 122.820 -0.144 0.000 1.873 306 A HA -0.199 4.120 4.320 -0.003 0.000 0.218 306 A C 2.284 179.674 177.584 -0.324 0.000 1.193 306 A CA 2.081 54.008 52.037 -0.183 0.000 0.629 306 A CB -0.872 18.044 19.000 -0.141 0.000 0.826 306 A HN 0.368 nan 8.150 nan 0.000 0.447 307 I N -0.406 119.941 120.570 -0.371 0.000 2.208 307 I HA -0.286 3.883 4.170 -0.003 0.000 0.245 307 I C 2.646 178.426 176.117 -0.562 0.000 1.097 307 I CA 1.877 62.818 61.300 -0.599 0.000 1.363 307 I CB -0.345 37.319 38.000 -0.559 0.000 1.051 307 I HN 0.659 nan 8.210 nan 0.000 0.413 308 E N 1.683 121.680 120.200 -0.338 0.000 2.072 308 E HA -0.218 4.130 4.350 -0.003 0.000 0.191 308 E C 2.296 178.763 176.600 -0.223 0.000 0.985 308 E CA 1.264 57.522 56.400 -0.237 0.000 0.801 308 E CB -0.149 29.466 29.700 -0.142 0.000 0.750 308 E HN 0.498 nan 8.360 nan 0.000 0.452 309 L N 0.535 121.628 121.223 -0.216 0.000 2.141 309 L HA -0.105 4.234 4.340 -0.003 0.000 0.209 309 L C 2.577 179.313 176.870 -0.223 0.000 1.094 309 L CA 0.648 55.383 54.840 -0.175 0.000 0.763 309 L CB -0.290 41.692 42.059 -0.128 0.000 0.908 309 L HN 0.187 nan 8.230 nan 0.000 0.437 310 L N -0.464 120.525 121.223 -0.389 0.000 2.341 310 L HA -0.047 4.292 4.340 -0.003 0.000 0.214 310 L C 2.654 179.254 176.870 -0.450 0.000 1.115 310 L CA 0.849 55.407 54.840 -0.470 0.000 0.820 310 L CB -0.359 41.225 42.059 -0.792 0.000 0.944 310 L HN 0.323 nan 8.230 nan 0.000 0.452 311 S N -0.861 114.550 115.700 -0.483 0.000 2.555 311 S HA -0.108 4.360 4.470 -0.003 0.000 0.230 311 S C 1.741 176.342 174.600 0.001 0.000 0.978 311 S CA 0.493 58.598 58.200 -0.159 0.000 0.934 311 S CB -0.138 62.966 63.200 -0.160 0.000 0.766 311 S HN 0.281 nan 8.310 nan 0.000 0.533 312 K N 1.556 121.928 120.400 -0.046 0.000 2.418 312 K HA 0.189 4.507 4.320 -0.003 0.000 0.195 312 K C 0.580 177.196 176.600 0.027 0.000 1.035 312 K CA -0.046 56.239 56.287 -0.004 0.000 1.003 312 K CB -0.002 32.483 32.500 -0.026 0.000 0.793 312 K HN 0.349 nan 8.250 nan 0.000 0.494 313 N N 1.452 120.179 118.700 0.045 0.000 2.430 313 N HA -0.036 4.702 4.740 -0.003 0.000 0.265 313 N C 0.129 175.701 175.510 0.104 0.000 1.100 313 N CA 0.348 53.441 53.050 0.072 0.000 0.961 313 N CB 1.030 39.572 38.487 0.091 0.000 1.075 313 N HN 0.038 nan 8.380 nan 0.000 0.478 314 E N 2.854 123.101 120.200 0.078 0.000 2.358 314 E HA -0.049 4.299 4.350 -0.003 0.000 0.195 314 E C 0.809 177.455 176.600 0.077 0.000 1.010 314 E CA 0.500 56.946 56.400 0.077 0.000 0.856 314 E CB 0.370 30.102 29.700 0.054 0.000 0.795 314 E HN 0.610 nan 8.360 nan 0.000 0.504 315 K N 0.144 120.590 120.400 0.076 0.000 2.243 315 K HA 0.039 4.358 4.320 -0.003 0.000 0.201 315 K C 0.826 177.473 176.600 0.079 0.000 1.051 315 K CA 0.814 57.141 56.287 0.065 0.000 0.970 315 K CB 0.479 33.013 32.500 0.056 0.000 0.755 315 K HN 0.154 nan 8.250 nan 0.000 0.465 316 G N 0.360 109.235 108.800 0.126 0.000 2.343 316 G HA2 0.028 3.986 3.960 -0.003 0.000 0.465 316 G HA3 0.028 3.986 3.960 -0.003 0.000 0.465 316 G C -1.363 173.686 174.900 0.248 0.000 1.282 316 G CA -0.596 44.594 45.100 0.149 0.000 0.996 316 G HN 0.173 nan 8.290 nan 0.000 0.521 317 F N -1.891 118.107 119.950 0.079 0.000 2.645 317 F HA 0.871 5.397 4.527 -0.003 0.000 0.310 317 F C -1.341 174.535 175.800 0.126 0.000 1.102 317 F CA -1.938 56.111 58.000 0.082 0.000 0.952 317 F CB 1.796 40.814 39.000 0.029 0.000 1.326 317 F HN 0.863 nan 8.300 nan 0.000 0.456 318 F N 4.083 124.156 119.950 0.206 0.000 2.493 318 F HA 0.802 5.327 4.527 -0.003 0.000 0.329 318 F C -2.116 173.824 175.800 0.233 0.000 1.126 318 F CA -1.180 56.884 58.000 0.108 0.000 0.937 318 F CB 1.757 40.790 39.000 0.055 0.000 1.146 318 F HN 0.710 nan 8.300 nan 0.000 0.442 319 L N 5.906 126.702 121.223 -0.713 0.000 2.410 319 L HA 0.485 4.823 4.340 -0.003 0.000 0.270 319 L C -1.404 175.050 176.870 -0.693 0.000 0.983 319 L CA -0.297 54.276 54.840 -0.446 0.000 0.822 319 L CB 1.998 44.043 42.059 -0.024 0.000 1.285 319 L HN 0.748 nan 8.230 nan 0.000 0.409 320 Q N 3.816 123.423 119.800 -0.323 0.000 2.348 320 Q HA 0.653 4.992 4.340 -0.003 0.000 0.265 320 Q C -1.837 174.145 176.000 -0.029 0.000 0.998 320 Q CA -0.626 55.116 55.803 -0.102 0.000 0.831 320 Q CB 1.736 30.591 28.738 0.195 0.000 1.251 320 Q HN 0.607 nan 8.270 nan 0.000 0.456 321 V N 4.284 124.164 119.914 -0.057 0.000 2.409 321 V HA 0.368 4.486 4.120 -0.003 0.000 0.291 321 V C -0.427 175.645 176.094 -0.037 0.000 1.020 321 V CA -0.621 61.651 62.300 -0.046 0.000 0.848 321 V CB 1.582 33.361 31.823 -0.074 0.000 0.990 321 V HN 0.744 nan 8.190 nan 0.000 0.430 322 E N 3.280 123.475 120.200 -0.008 0.000 2.171 322 E HA 0.558 4.906 4.350 -0.003 0.000 0.271 322 E C 0.023 176.607 176.600 -0.028 0.000 0.916 322 E CA -0.628 55.770 56.400 -0.004 0.000 0.774 322 E CB 1.987 31.718 29.700 0.052 0.000 1.128 322 E HN 0.806 nan 8.360 nan 0.000 0.403 323 G N 3.097 111.864 108.800 -0.055 0.000 3.058 323 G HA2 0.375 4.333 3.960 -0.003 0.000 0.316 323 G HA3 0.375 4.333 3.960 -0.003 0.000 0.316 323 G C 0.638 175.512 174.900 -0.044 0.000 0.951 323 G CA 0.272 45.329 45.100 -0.071 0.000 1.535 323 G HN 0.572 nan 8.290 nan 0.000 0.500 324 A N 2.084 124.897 122.820 -0.011 0.000 1.858 324 A HA -0.028 4.291 4.320 -0.003 0.000 0.216 324 A C 2.583 180.187 177.584 0.033 0.000 1.190 324 A CA 2.030 54.083 52.037 0.027 0.000 0.617 324 A CB -0.415 18.613 19.000 0.048 0.000 0.827 324 A HN 0.506 nan 8.150 nan 0.000 0.443 325 S N -0.023 115.683 115.700 0.011 0.000 2.469 325 S HA -0.092 4.376 4.470 -0.003 0.000 0.238 325 S C 1.637 176.230 174.600 -0.011 0.000 0.998 325 S CA 1.214 59.419 58.200 0.009 0.000 0.957 325 S CB -0.593 62.613 63.200 0.009 0.000 0.764 325 S HN 0.529 nan 8.310 nan 0.000 0.514 326 I N 1.776 122.323 120.570 -0.040 0.000 2.127 326 I HA -0.260 3.908 4.170 -0.003 0.000 0.241 326 I C 2.450 178.531 176.117 -0.060 0.000 1.075 326 I CA 1.816 63.077 61.300 -0.065 0.000 1.334 326 I CB -0.489 37.461 38.000 -0.083 0.000 1.040 326 I HN 0.277 nan 8.210 nan 0.000 0.405 327 D N 1.086 121.489 120.400 0.004 0.000 2.123 327 D HA -0.225 4.414 4.640 -0.003 0.000 0.196 327 D C 2.090 178.458 176.300 0.114 0.000 0.992 327 D CA 1.578 55.634 54.000 0.093 0.000 0.833 327 D CB 0.058 40.996 40.800 0.231 0.000 0.954 327 D HN 0.272 nan 8.370 nan 0.000 0.455 328 K N -0.502 120.008 120.400 0.183 0.000 2.148 328 K HA -0.088 4.230 4.320 -0.003 0.000 0.204 328 K C 2.192 178.865 176.600 0.122 0.000 1.050 328 K CA 0.683 57.114 56.287 0.241 0.000 0.942 328 K CB -0.062 32.546 32.500 0.181 0.000 0.724 328 K HN 0.219 nan 8.250 nan 0.000 0.446 329 Q N 0.989 120.799 119.800 0.017 0.000 2.245 329 Q HA -0.076 4.262 4.340 -0.003 0.000 0.201 329 Q C 1.604 177.557 176.000 -0.079 0.000 0.955 329 Q CA 1.012 56.803 55.803 -0.019 0.000 0.870 329 Q CB -0.057 28.668 28.738 -0.022 0.000 0.945 329 Q HN 0.326 nan 8.270 nan 0.000 0.461 330 D N 0.044 120.336 120.400 -0.181 0.000 2.097 330 D HA -0.164 4.474 4.640 -0.003 0.000 0.195 330 D C 1.676 177.830 176.300 -0.244 0.000 0.989 330 D CA 0.922 54.740 54.000 -0.303 0.000 0.827 330 D CB 0.226 40.419 40.800 -1.011 0.000 0.966 330 D HN 0.295 nan 8.370 nan 0.000 0.456 331 H N 0.071 119.081 119.070 -0.100 0.000 2.352 331 H HA -0.030 4.524 4.556 -0.003 0.000 0.299 331 H C 1.728 177.052 175.328 -0.006 0.000 1.097 331 H CA 1.364 57.485 56.048 0.122 0.000 1.311 331 H CB -0.168 29.707 29.762 0.188 0.000 1.377 331 H HN 0.137 nan 8.280 nan 0.000 0.504 332 A N 0.140 122.995 122.820 0.058 0.000 2.238 332 A HA 0.395 4.714 4.320 -0.003 0.000 0.208 332 A C 1.510 178.975 177.584 -0.198 0.000 1.177 332 A CA 0.858 52.872 52.037 -0.037 0.000 0.804 332 A CB -0.253 18.738 19.000 -0.015 0.000 0.823 332 A HN 0.446 nan 8.150 nan 0.000 0.482 333 A N -0.329 122.231 122.820 -0.434 0.000 2.846 333 A HA -0.172 4.146 4.320 -0.003 0.000 0.287 333 A C 0.161 177.420 177.584 -0.541 0.000 1.469 333 A CA 0.813 52.253 52.037 -0.995 0.000 0.757 333 A CB -2.420 16.172 19.000 -0.680 0.000 1.033 333 A HN 0.589 nan 8.150 nan 0.000 0.516 334 N N -0.471 118.059 118.700 -0.283 0.000 2.706 334 N HA 0.409 5.147 4.740 -0.003 0.000 0.240 334 N C -1.882 173.626 175.510 -0.002 0.000 1.039 334 N CA -1.663 51.329 53.050 -0.097 0.000 0.888 334 N CB 1.245 39.700 38.487 -0.053 0.000 1.128 334 N HN 0.071 nan 8.380 nan 0.000 0.512 335 P HA -0.080 nan 4.420 nan 0.000 0.214 335 P C 1.368 178.683 177.300 0.025 0.000 1.163 335 P CA 1.064 64.222 63.100 0.098 0.000 0.889 335 P CB 0.379 32.136 31.700 0.094 0.000 0.790 336 c N -1.023 117.584 118.600 0.012 0.000 2.413 336 c HA -0.084 4.484 4.570 -0.003 0.000 0.276 336 c C 2.945 177.118 174.090 0.138 0.000 1.248 336 c CA 1.723 58.090 56.329 0.063 0.000 1.742 336 c CB -2.038 40.501 42.510 0.048 0.000 2.017 336 c HN 0.332 nan 8.230 nan 0.000 0.481 337 G N -1.005 107.838 108.800 0.071 0.000 2.394 337 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.215 337 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.215 337 G C 1.575 176.466 174.900 -0.014 0.000 1.165 337 G CA 0.817 45.944 45.100 0.043 0.000 0.784 337 G HN 0.680 nan 8.290 nan 0.000 0.535 338 Q N -0.103 119.691 119.800 -0.009 0.000 2.084 338 Q HA -0.082 4.256 4.340 -0.003 0.000 0.202 338 Q C 2.488 178.446 176.000 -0.069 0.000 0.978 338 Q CA 1.212 56.994 55.803 -0.035 0.000 0.844 338 Q CB -0.213 28.526 28.738 0.002 0.000 0.898 338 Q HN 0.503 nan 8.270 nan 0.000 0.426 339 I N 0.585 121.127 120.570 -0.048 0.000 2.202 339 I HA -0.167 4.001 4.170 -0.003 0.000 0.242 339 I C 2.392 178.331 176.117 -0.296 0.000 1.091 339 I CA 1.308 62.564 61.300 -0.073 0.000 1.368 339 I CB -0.526 37.483 38.000 0.015 0.000 1.058 339 I HN 0.359 nan 8.210 nan 0.000 0.410 340 G N 0.029 108.540 108.800 -0.482 0.000 2.432 340 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.219 340 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.219 340 G C 1.510 176.012 174.900 -0.664 0.000 1.135 340 G CA 0.540 44.954 45.100 -1.143 0.000 0.767 340 G HN 0.272 nan 8.290 nan 0.000 0.550 341 E N 0.434 120.414 120.200 -0.366 0.000 2.347 341 E HA -0.031 4.317 4.350 -0.003 0.000 0.196 341 E C 2.616 179.058 176.600 -0.263 0.000 1.008 341 E CA 0.865 57.108 56.400 -0.262 0.000 0.852 341 E CB -0.381 29.223 29.700 -0.160 0.000 0.783 341 E HN 0.375 nan 8.360 nan 0.000 0.505 342 T N 0.586 114.973 114.554 -0.279 0.000 2.809 342 T HA -0.041 4.307 4.350 -0.003 0.000 0.260 342 T C 2.166 176.621 174.700 -0.409 0.000 1.039 342 T CA 0.818 62.742 62.100 -0.294 0.000 1.141 342 T CB -0.221 68.521 68.868 -0.210 0.000 0.869 342 T HN -0.034 nan 8.240 nan 0.000 0.437 343 V N 2.245 121.926 119.914 -0.388 0.000 2.392 343 V HA -0.201 3.917 4.120 -0.003 0.000 0.249 343 V C 2.438 178.339 176.094 -0.322 0.000 1.059 343 V CA 1.983 64.075 62.300 -0.345 0.000 1.051 343 V CB -0.649 30.959 31.823 -0.358 0.000 0.658 343 V HN 0.475 nan 8.190 nan 0.000 0.455 344 D N -0.164 120.032 120.400 -0.340 0.000 2.117 344 D HA -0.188 4.451 4.640 -0.003 0.000 0.197 344 D C 1.966 178.132 176.300 -0.222 0.000 0.987 344 D CA 1.373 55.222 54.000 -0.252 0.000 0.829 344 D CB -0.153 40.504 40.800 -0.240 0.000 0.961 344 D HN 0.319 nan 8.370 nan 0.000 0.460 345 L N 0.551 121.624 121.223 -0.251 0.000 2.046 345 L HA -0.114 4.225 4.340 -0.003 0.000 0.208 345 L C 1.779 178.496 176.870 -0.255 0.000 1.077 345 L CA 2.108 56.809 54.840 -0.232 0.000 0.747 345 L CB -0.911 41.003 42.059 -0.241 0.000 0.896 345 L HN 0.021 nan 8.230 nan 0.000 0.432 346 D N -0.640 119.550 120.400 -0.350 0.000 2.133 346 D HA -0.268 4.370 4.640 -0.003 0.000 0.195 346 D C 2.009 178.185 176.300 -0.206 0.000 0.997 346 D CA 1.710 55.500 54.000 -0.351 0.000 0.840 346 D CB -0.009 40.469 40.800 -0.538 0.000 0.947 346 D HN 0.550 nan 8.370 nan 0.000 0.452 347 E N -0.488 119.612 120.200 -0.167 0.000 2.058 347 E HA -0.179 4.170 4.350 -0.003 0.000 0.194 347 E C 2.128 178.666 176.600 -0.102 0.000 0.997 347 E CA 1.179 57.514 56.400 -0.108 0.000 0.801 347 E CB -0.217 29.427 29.700 -0.094 0.000 0.746 347 E HN 0.402 nan 8.360 nan 0.000 0.450 348 A N 0.487 123.235 122.820 -0.119 0.000 1.902 348 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 348 A C 2.446 179.973 177.584 -0.096 0.000 1.181 348 A CA 1.222 53.197 52.037 -0.103 0.000 0.623 348 A CB -0.633 18.300 19.000 -0.112 0.000 0.818 348 A HN 0.147 nan 8.150 nan 0.000 0.443 349 V N 0.260 120.100 119.914 -0.122 0.000 2.392 349 V HA -0.351 3.768 4.120 -0.003 0.000 0.249 349 V C 2.646 178.688 176.094 -0.087 0.000 1.059 349 V CA 2.279 64.511 62.300 -0.113 0.000 1.051 349 V CB -0.986 30.747 31.823 -0.150 0.000 0.658 349 V HN 0.649 nan 8.190 nan 0.000 0.455 350 Q N -0.434 119.313 119.800 -0.088 0.000 2.030 350 Q HA -0.203 4.135 4.340 -0.003 0.000 0.204 350 Q C 2.565 178.545 176.000 -0.033 0.000 0.986 350 Q CA 1.358 57.123 55.803 -0.063 0.000 0.843 350 Q CB -0.312 28.393 28.738 -0.054 0.000 0.904 350 Q HN 0.523 nan 8.270 nan 0.000 0.420 351 R N 0.591 121.073 120.500 -0.030 0.000 2.083 351 R HA -0.116 4.223 4.340 -0.003 0.000 0.237 351 R C 2.200 178.524 176.300 0.040 0.000 1.137 351 R CA 1.472 57.570 56.100 -0.002 0.000 0.951 351 R CB -1.118 29.165 30.300 -0.028 0.000 0.851 351 R HN 0.308 nan 8.270 nan 0.000 0.434 352 A N 1.229 124.062 122.820 0.021 0.000 1.933 352 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 352 A C 2.459 180.112 177.584 0.116 0.000 1.175 352 A CA 1.132 53.218 52.037 0.082 0.000 0.628 352 A CB -0.558 18.464 19.000 0.035 0.000 0.814 352 A HN 0.196 nan 8.150 nan 0.000 0.444 353 L N -1.116 120.120 121.223 0.020 0.000 2.056 353 L HA -0.184 4.154 4.340 -0.003 0.000 0.207 353 L C 2.619 179.475 176.870 -0.023 0.000 1.078 353 L CA 1.644 56.456 54.840 -0.047 0.000 0.749 353 L CB -0.424 41.544 42.059 -0.151 0.000 0.901 353 L HN 0.507 nan 8.230 nan 0.000 0.433 354 E N -0.265 119.945 120.200 0.017 0.000 2.058 354 E HA -0.286 4.062 4.350 -0.003 0.000 0.194 354 E C 2.032 178.684 176.600 0.087 0.000 0.997 354 E CA 1.624 58.045 56.400 0.034 0.000 0.801 354 E CB -0.115 29.614 29.700 0.049 0.000 0.746 354 E HN 0.375 nan 8.360 nan 0.000 0.450 355 F N 0.964 120.926 119.950 0.021 0.000 2.075 355 F HA -0.164 4.362 4.527 -0.003 0.000 0.297 355 F C 2.026 177.874 175.800 0.080 0.000 1.113 355 F CA 1.654 59.685 58.000 0.052 0.000 1.218 355 F CB -0.601 38.441 39.000 0.070 0.000 0.984 355 F HN 0.021 nan 8.300 nan 0.000 0.472 356 A N 0.489 123.308 122.820 -0.001 0.000 1.908 356 A HA -0.220 4.099 4.320 -0.003 0.000 0.218 356 A C 2.357 179.947 177.584 0.010 0.000 1.181 356 A CA 1.818 53.834 52.037 -0.035 0.000 0.627 356 A CB -0.878 18.278 19.000 0.260 0.000 0.818 356 A HN 0.453 nan 8.150 nan 0.000 0.445 357 K N 0.057 120.488 120.400 0.051 0.000 2.044 357 K HA -0.234 4.084 4.320 -0.003 0.000 0.210 357 K C 2.158 178.750 176.600 -0.014 0.000 1.049 357 K CA 2.063 58.383 56.287 0.055 0.000 0.927 357 K CB -0.179 32.301 32.500 -0.033 0.000 0.713 357 K HN 0.767 nan 8.250 nan 0.000 0.443 358 K N -0.051 120.295 120.400 -0.090 0.000 2.098 358 K HA -0.056 4.262 4.320 -0.003 0.000 0.203 358 K C 2.056 178.550 176.600 -0.178 0.000 1.051 358 K CA 0.693 56.917 56.287 -0.104 0.000 0.957 358 K CB -0.212 32.246 32.500 -0.070 0.000 0.738 358 K HN -0.025 nan 8.250 nan 0.000 0.447 359 E N 1.213 121.184 120.200 -0.381 0.000 2.023 359 E HA -0.196 4.152 4.350 -0.003 0.000 0.196 359 E C 1.390 177.859 176.600 -0.218 0.000 1.003 359 E CA 2.212 58.361 56.400 -0.418 0.000 0.809 359 E CB -0.301 28.865 29.700 -0.890 0.000 0.755 359 E HN 0.597 nan 8.360 nan 0.000 0.449 360 G N 0.456 109.145 108.800 -0.185 0.000 2.195 360 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.246 360 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.246 360 G C 0.632 175.458 174.900 -0.122 0.000 0.984 360 G CA 0.428 45.457 45.100 -0.118 0.000 0.633 360 G HN 0.318 nan 8.290 nan 0.000 0.525 361 N N 0.759 119.385 118.700 -0.123 0.000 2.365 361 N HA 0.211 4.949 4.740 -0.003 0.000 0.257 361 N C -0.520 174.933 175.510 -0.095 0.000 1.287 361 N CA 0.309 53.302 53.050 -0.095 0.000 0.882 361 N CB 1.050 39.501 38.487 -0.060 0.000 1.250 361 N HN 0.294 nan 8.380 nan 0.000 0.507 362 T N 1.301 115.789 114.554 -0.109 0.000 2.779 362 T HA 0.350 4.698 4.350 -0.003 0.000 0.280 362 T C -0.306 174.351 174.700 -0.071 0.000 0.987 362 T CA -0.438 61.620 62.100 -0.070 0.000 0.966 362 T CB 1.914 70.789 68.868 0.012 0.000 0.933 362 T HN 0.019 nan 8.240 nan 0.000 0.442 363 L N 5.456 126.643 121.223 -0.060 0.000 2.264 363 L HA 0.674 5.012 4.340 -0.003 0.000 0.289 363 L C -0.980 175.888 176.870 -0.004 0.000 1.044 363 L CA -0.279 54.535 54.840 -0.043 0.000 0.807 363 L CB 0.674 42.718 42.059 -0.025 0.000 1.192 363 L HN 0.404 nan 8.230 nan 0.000 0.425 364 V N 6.952 126.896 119.914 0.050 0.000 2.417 364 V HA 0.524 4.642 4.120 -0.003 0.000 0.291 364 V C -0.091 176.014 176.094 0.018 0.000 1.024 364 V CA -0.338 61.995 62.300 0.054 0.000 0.861 364 V CB 1.597 33.496 31.823 0.126 0.000 0.985 364 V HN 0.660 nan 8.190 nan 0.000 0.436 365 I N 4.760 125.306 120.570 -0.040 0.000 2.466 365 I HA 0.530 4.699 4.170 -0.003 0.000 0.289 365 I C -0.722 175.319 176.117 -0.127 0.000 1.026 365 I CA -0.606 60.646 61.300 -0.079 0.000 1.078 365 I CB 2.290 40.233 38.000 -0.095 0.000 1.249 365 I HN 0.275 nan 8.210 nan 0.000 0.429 366 V N 5.063 124.894 119.914 -0.139 0.000 2.407 366 V HA 0.744 4.862 4.120 -0.003 0.000 0.291 366 V C -0.135 175.834 176.094 -0.208 0.000 1.018 366 V CA -0.190 62.011 62.300 -0.166 0.000 0.842 366 V CB 1.593 33.333 31.823 -0.138 0.000 0.996 366 V HN 0.874 nan 8.190 nan 0.000 0.426 367 T N 3.168 117.574 114.554 -0.246 0.000 2.661 367 T HA 0.809 5.157 4.350 -0.003 0.000 0.305 367 T C -1.271 173.288 174.700 -0.234 0.000 1.441 367 T CA 0.386 62.323 62.100 -0.270 0.000 0.999 367 T CB 1.852 70.472 68.868 -0.414 0.000 1.650 367 T HN 1.000 nan 8.240 nan 0.000 0.489 368 A N 0.435 123.153 122.820 -0.170 0.000 2.346 368 A HA 0.704 5.022 4.320 -0.003 0.000 0.313 368 A C 0.638 178.176 177.584 -0.077 0.000 1.140 368 A CA 0.052 51.997 52.037 -0.154 0.000 0.826 368 A CB 1.082 19.991 19.000 -0.151 0.000 1.332 368 A HN 0.894 nan 8.150 nan 0.000 0.457 369 D N -0.699 119.609 120.400 -0.153 0.000 2.183 369 D HA 0.115 4.754 4.640 -0.003 0.000 0.205 369 D C 0.475 176.638 176.300 -0.228 0.000 0.962 369 D CA 1.886 55.898 54.000 0.019 0.000 0.849 369 D CB -0.320 40.572 40.800 0.153 0.000 0.978 369 D HN 0.797 nan 8.370 nan 0.000 0.488 370 H N -2.338 116.526 119.070 -0.344 0.000 2.932 370 H HA 0.719 5.274 4.556 -0.003 0.000 0.307 370 H C -1.284 173.843 175.328 -0.334 0.000 1.391 370 H CA -0.933 54.690 56.048 -0.709 0.000 1.130 370 H CB 0.755 30.242 29.762 -0.459 0.000 1.836 370 H HN 0.102 nan 8.280 nan 0.000 0.522 371 A N 0.412 123.249 122.820 0.029 0.000 2.271 371 A HA 0.502 4.821 4.320 -0.003 0.000 0.288 371 A C -0.514 177.179 177.584 0.182 0.000 1.094 371 A CA -0.241 51.875 52.037 0.132 0.000 0.828 371 A CB 0.402 19.518 19.000 0.193 0.000 1.091 371 A HN 0.742 nan 8.150 nan 0.000 0.493 372 H N -1.145 117.983 119.070 0.097 0.000 3.024 372 H HA 0.637 5.191 4.556 -0.003 0.000 0.305 372 H C 1.137 176.514 175.328 0.081 0.000 1.506 372 H CA 0.165 56.267 56.048 0.090 0.000 1.324 372 H CB 1.972 31.751 29.762 0.028 0.000 1.925 372 H HN 0.600 nan 8.280 nan 0.000 0.661 373 A N 0.326 123.411 122.820 0.440 0.000 1.970 373 A HA -0.018 4.300 4.320 -0.003 0.000 0.216 373 A C 0.940 178.538 177.584 0.023 0.000 1.170 373 A CA 0.888 53.077 52.037 0.254 0.000 0.645 373 A CB -0.627 18.609 19.000 0.394 0.000 0.816 373 A HN 0.563 nan 8.150 nan 0.000 0.447 374 S N 0.154 115.783 115.700 -0.118 0.000 2.552 374 S HA 0.295 4.763 4.470 -0.003 0.000 0.289 374 S C -0.269 174.193 174.600 -0.229 0.000 1.304 374 S CA -0.084 57.861 58.200 -0.426 0.000 1.063 374 S CB 0.366 63.322 63.200 -0.408 0.000 0.848 374 S HN 0.525 nan 8.310 nan 0.000 0.499 375 Q N 1.671 121.310 119.800 -0.270 0.000 2.423 375 Q HA 0.548 4.887 4.340 -0.003 0.000 0.278 375 Q C -1.077 174.857 176.000 -0.111 0.000 1.097 375 Q CA -0.720 55.006 55.803 -0.128 0.000 0.809 375 Q CB 2.217 30.909 28.738 -0.077 0.000 1.391 375 Q HN 0.775 nan 8.270 nan 0.000 0.428 376 I N 2.408 122.946 120.570 -0.053 0.000 2.312 376 I HA 0.352 4.520 4.170 -0.003 0.000 0.290 376 I C -0.105 176.002 176.117 -0.015 0.000 1.008 376 I CA -0.727 60.558 61.300 -0.026 0.000 1.226 376 I CB 0.899 38.897 38.000 -0.004 0.000 1.371 376 I HN 0.294 nan 8.210 nan 0.000 0.468 377 V N 2.837 122.743 119.914 -0.013 0.000 3.113 377 V HA 0.859 4.978 4.120 -0.003 0.000 0.316 377 V C 0.391 176.483 176.094 -0.004 0.000 1.125 377 V CA -1.142 61.153 62.300 -0.008 0.000 1.026 377 V CB 1.497 33.314 31.823 -0.010 0.000 1.080 377 V HN 0.733 nan 8.190 nan 0.000 0.444 378 A N 1.455 124.271 122.820 -0.006 0.000 2.520 378 A HA 0.495 4.814 4.320 -0.003 0.000 0.235 378 A C -1.265 176.312 177.584 -0.011 0.000 1.065 378 A CA -0.390 51.642 52.037 -0.007 0.000 0.764 378 A CB -0.467 18.527 19.000 -0.010 0.000 1.002 378 A HN 0.851 nan 8.150 nan 0.000 0.502 379 P HA -0.106 nan 4.420 nan 0.000 0.218 379 P C 0.280 177.564 177.300 -0.026 0.000 1.149 379 P CA 1.550 64.643 63.100 -0.011 0.000 0.817 379 P CB -0.034 31.662 31.700 -0.006 0.000 0.785 380 D N -2.309 118.072 120.400 -0.032 0.000 2.395 380 D HA 0.014 4.652 4.640 -0.003 0.000 0.226 380 D C -0.137 176.121 176.300 -0.069 0.000 1.146 380 D CA -0.086 53.884 54.000 -0.050 0.000 0.830 380 D CB -1.323 39.453 40.800 -0.040 0.000 0.958 380 D HN -0.056 nan 8.370 nan 0.000 0.501 381 T N 0.996 115.514 114.554 -0.060 0.000 2.888 381 T HA 0.053 4.402 4.350 -0.003 0.000 0.301 381 T C 0.336 174.964 174.700 -0.119 0.000 1.001 381 T CA 0.017 62.079 62.100 -0.063 0.000 1.147 381 T CB 0.971 69.817 68.868 -0.036 0.000 0.931 381 T HN 0.007 nan 8.240 nan 0.000 0.541 382 K N 2.635 122.957 120.400 -0.131 0.000 2.419 382 K HA 0.521 4.840 4.320 -0.003 0.000 0.244 382 K C -0.379 176.191 176.600 -0.049 0.000 1.045 382 K CA -0.379 55.770 56.287 -0.230 0.000 1.004 382 K CB 1.009 33.374 32.500 -0.225 0.000 1.376 382 K HN 0.687 nan 8.250 nan 0.000 0.460 383 A N 3.257 126.078 122.820 0.001 0.000 2.303 383 A HA 0.446 4.764 4.320 -0.003 0.000 0.317 383 A C -1.644 176.048 177.584 0.180 0.000 1.149 383 A CA -1.347 50.742 52.037 0.086 0.000 0.822 383 A CB 0.424 19.466 19.000 0.070 0.000 1.131 383 A HN 0.399 nan 8.150 nan 0.000 0.493 384 P HA -0.006 nan 4.420 nan 0.000 0.223 384 P C 0.987 178.489 177.300 0.336 0.000 1.151 384 P CA 1.562 64.836 63.100 0.290 0.000 0.787 384 P CB 0.205 32.011 31.700 0.176 0.000 0.788 385 G N -0.052 108.901 108.800 0.254 0.000 2.945 385 G HA2 0.520 4.478 3.960 -0.003 0.000 0.156 385 G HA3 0.520 4.478 3.960 -0.003 0.000 0.156 385 G C -0.695 174.359 174.900 0.257 0.000 1.375 385 G CA -0.607 44.638 45.100 0.242 0.000 1.039 385 G HN 0.024 nan 8.290 nan 0.000 0.586 386 L N 1.419 122.776 121.223 0.223 0.000 2.275 386 L HA 0.487 4.825 4.340 -0.003 0.000 0.288 386 L C 0.148 177.159 176.870 0.235 0.000 1.046 386 L CA -0.582 54.380 54.840 0.203 0.000 0.805 386 L CB 1.394 43.542 42.059 0.147 0.000 1.193 386 L HN 0.632 nan 8.230 nan 0.000 0.426 387 T N 0.415 115.069 114.554 0.166 0.000 2.916 387 T HA 0.670 5.019 4.350 -0.003 0.000 0.292 387 T C -0.828 173.944 174.700 0.119 0.000 1.064 387 T CA -0.876 61.309 62.100 0.141 0.000 1.011 387 T CB 2.697 71.608 68.868 0.071 0.000 1.152 387 T HN 0.616 nan 8.240 nan 0.000 0.510 388 Q N -0.091 119.774 119.800 0.109 0.000 2.438 388 Q HA 0.594 4.932 4.340 -0.003 0.000 0.272 388 Q C -2.154 173.889 176.000 0.072 0.000 0.994 388 Q CA -0.958 54.897 55.803 0.087 0.000 0.887 388 Q CB 1.947 30.746 28.738 0.101 0.000 1.432 388 Q HN 1.164 nan 8.270 nan 0.000 0.392 389 A N 3.416 126.271 122.820 0.058 0.000 2.305 389 A HA 0.797 5.116 4.320 -0.003 0.000 0.322 389 A C -1.397 176.234 177.584 0.078 0.000 1.187 389 A CA -0.471 51.600 52.037 0.057 0.000 0.825 389 A CB 0.694 19.717 19.000 0.038 0.000 1.164 389 A HN 0.570 nan 8.150 nan 0.000 0.498 390 L N 2.117 123.405 121.223 0.108 0.000 2.386 390 L HA 0.375 4.713 4.340 -0.003 0.000 0.271 390 L C -0.339 176.640 176.870 0.182 0.000 0.993 390 L CA -0.597 54.351 54.840 0.179 0.000 0.819 390 L CB 1.964 44.170 42.059 0.244 0.000 1.294 390 L HN 0.602 nan 8.230 nan 0.000 0.414 391 N N 1.855 120.656 118.700 0.169 0.000 2.415 391 N HA 0.182 4.920 4.740 -0.003 0.000 0.250 391 N C 0.009 175.463 175.510 -0.094 0.000 1.127 391 N CA -0.129 52.948 53.050 0.046 0.000 0.945 391 N CB 1.007 39.501 38.487 0.011 0.000 1.196 391 N HN 0.734 nan 8.380 nan 0.000 0.499 392 T N -1.222 113.251 114.554 -0.135 0.000 2.729 392 T HA 0.119 4.468 4.350 -0.003 0.000 0.298 392 T C 1.284 175.779 174.700 -0.343 0.000 1.013 392 T CA -0.501 61.388 62.100 -0.352 0.000 0.957 392 T CB 1.470 70.271 68.868 -0.111 0.000 1.130 392 T HN 0.330 nan 8.240 nan 0.000 0.526 393 K N -0.250 119.952 120.400 -0.329 0.000 2.439 393 K HA -0.078 4.241 4.320 -0.003 0.000 0.197 393 K C 0.825 177.349 176.600 -0.128 0.000 1.041 393 K CA 0.786 56.945 56.287 -0.214 0.000 0.970 393 K CB -0.134 32.268 32.500 -0.163 0.000 0.773 393 K HN 0.497 nan 8.250 nan 0.000 0.479 394 D N -0.182 120.154 120.400 -0.107 0.000 2.349 394 D HA 0.012 4.650 4.640 -0.003 0.000 0.224 394 D C 0.844 177.108 176.300 -0.060 0.000 1.029 394 D CA 0.914 54.873 54.000 -0.069 0.000 0.879 394 D CB 0.567 41.336 40.800 -0.052 0.000 0.906 394 D HN 0.464 nan 8.370 nan 0.000 0.528 395 G N 0.653 109.408 108.800 -0.074 0.000 2.136 395 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.242 395 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.242 395 G C 0.373 175.247 174.900 -0.042 0.000 0.989 395 G CA 0.339 45.404 45.100 -0.058 0.000 0.682 395 G HN 0.627 nan 8.290 nan 0.000 0.522 396 A N -1.380 121.416 122.820 -0.040 0.000 2.347 396 A HA 0.933 5.252 4.320 -0.003 0.000 0.301 396 A C -0.116 177.464 177.584 -0.007 0.000 1.163 396 A CA -0.246 51.778 52.037 -0.021 0.000 0.860 396 A CB 1.837 20.828 19.000 -0.017 0.000 1.367 396 A HN 1.123 nan 8.150 nan 0.000 0.461 397 V N 1.195 121.112 119.914 0.006 0.000 2.427 397 V HA 0.480 4.599 4.120 -0.003 0.000 0.286 397 V C -0.054 176.062 176.094 0.035 0.000 1.034 397 V CA -0.152 62.163 62.300 0.025 0.000 0.893 397 V CB 1.280 33.115 31.823 0.020 0.000 0.982 397 V HN 0.864 nan 8.190 nan 0.000 0.452 398 M N 5.383 125.022 119.600 0.065 0.000 2.383 398 M HA 0.657 5.135 4.480 -0.003 0.000 0.325 398 M C -1.663 174.676 176.300 0.064 0.000 1.092 398 M CA -0.511 54.829 55.300 0.067 0.000 0.961 398 M CB 1.902 34.561 32.600 0.099 0.000 1.672 398 M HN 0.425 nan 8.290 nan 0.000 0.438 399 V N 5.924 125.862 119.914 0.041 0.000 2.495 399 V HA 0.508 4.626 4.120 -0.003 0.000 0.298 399 V C -0.409 175.697 176.094 0.020 0.000 1.031 399 V CA -0.513 61.807 62.300 0.034 0.000 0.871 399 V CB 1.935 33.769 31.823 0.017 0.000 0.988 399 V HN 0.935 nan 8.190 nan 0.000 0.432 400 M N 3.686 123.302 119.600 0.027 0.000 2.436 400 M HA 0.577 5.055 4.480 -0.003 0.000 0.331 400 M C -0.306 175.981 176.300 -0.021 0.000 1.135 400 M CA -0.174 55.109 55.300 -0.029 0.000 0.987 400 M CB 2.142 34.729 32.600 -0.021 0.000 1.687 400 M HN 0.647 nan 8.290 nan 0.000 0.445 401 S N 2.034 117.639 115.700 -0.159 0.000 2.548 401 S HA 0.739 5.208 4.470 -0.003 0.000 0.286 401 S C -1.926 172.497 174.600 -0.296 0.000 1.098 401 S CA -0.507 57.648 58.200 -0.075 0.000 0.930 401 S CB 1.036 64.226 63.200 -0.017 0.000 1.070 401 S HN 0.567 nan 8.310 nan 0.000 0.480 402 Y N 1.666 122.004 120.300 0.063 0.000 2.400 402 Y HA 0.502 5.051 4.550 -0.003 0.000 0.335 402 Y C 0.742 176.694 175.900 0.086 0.000 1.066 402 Y CA -0.767 57.379 58.100 0.075 0.000 1.285 402 Y CB 1.826 40.328 38.460 0.072 0.000 1.103 402 Y HN 0.849 nan 8.280 nan 0.000 0.490 403 G N 1.547 110.457 108.800 0.185 0.000 4.547 403 G HA2 0.069 4.027 3.960 -0.003 0.000 0.301 403 G HA3 0.069 4.027 3.960 -0.003 0.000 0.301 403 G C 0.151 175.128 174.900 0.128 0.000 1.240 403 G CA -0.405 44.784 45.100 0.149 0.000 0.970 403 G HN 0.551 nan 8.290 nan 0.000 0.574 404 N N -1.144 117.644 118.700 0.147 0.000 2.194 404 N HA 0.173 4.912 4.740 -0.003 0.000 0.231 404 N C -0.272 175.305 175.510 0.112 0.000 1.247 404 N CA -0.400 52.722 53.050 0.120 0.000 0.884 404 N CB 1.024 39.584 38.487 0.122 0.000 1.146 404 N HN 0.006 nan 8.380 nan 0.000 0.516 405 S N -0.468 115.303 115.700 0.117 0.000 2.603 405 S HA 0.285 4.753 4.470 -0.003 0.000 0.274 405 S C -0.140 174.506 174.600 0.077 0.000 1.168 405 S CA -0.499 57.756 58.200 0.092 0.000 0.963 405 S CB 1.201 64.464 63.200 0.105 0.000 1.078 405 S HN 0.171 nan 8.310 nan 0.000 0.477 406 E N 1.824 122.056 120.200 0.054 0.000 2.285 406 E HA 0.005 4.353 4.350 -0.003 0.000 0.194 406 E C 0.572 177.188 176.600 0.028 0.000 0.997 406 E CA 0.407 56.829 56.400 0.037 0.000 0.845 406 E CB 0.206 29.918 29.700 0.021 0.000 0.782 406 E HN 0.641 nan 8.360 nan 0.000 0.491 407 E N 1.260 121.478 120.200 0.031 0.000 2.718 407 E HA -0.082 4.266 4.350 -0.003 0.000 0.263 407 E C 0.596 177.211 176.600 0.025 0.000 1.434 407 E CA 0.474 56.886 56.400 0.021 0.000 1.106 407 E CB 0.162 29.872 29.700 0.016 0.000 1.029 407 E HN 0.259 nan 8.360 nan 0.000 0.631 408 D N -0.735 119.674 120.400 0.015 0.000 2.340 408 D HA 0.001 4.639 4.640 -0.003 0.000 0.220 408 D C 0.121 176.437 176.300 0.027 0.000 1.039 408 D CA 0.161 54.169 54.000 0.013 0.000 0.866 408 D CB 0.353 41.153 40.800 -0.000 0.000 0.913 408 D HN -0.043 nan 8.370 nan 0.000 0.523 409 S N 0.624 116.354 115.700 0.049 0.000 2.672 409 S HA 0.131 4.600 4.470 -0.003 0.000 0.291 409 S C -0.749 173.960 174.600 0.183 0.000 1.145 409 S CA -0.722 57.538 58.200 0.100 0.000 1.013 409 S CB 1.535 64.752 63.200 0.028 0.000 1.017 409 S HN -0.076 nan 8.310 nan 0.000 0.487 410 Q N 2.972 122.934 119.800 0.270 0.000 2.332 410 Q HA 0.264 4.602 4.340 -0.003 0.000 0.263 410 Q C 0.178 176.436 176.000 0.430 0.000 0.979 410 Q CA 0.066 56.060 55.803 0.317 0.000 0.885 410 Q CB 0.485 29.424 28.738 0.335 0.000 1.218 410 Q HN 0.619 nan 8.270 nan 0.000 0.405 411 E N 1.558 121.924 120.200 0.276 0.000 2.349 411 E HA 0.144 4.492 4.350 -0.003 0.000 0.262 411 E C -0.050 176.621 176.600 0.120 0.000 1.088 411 E CA -0.251 56.255 56.400 0.177 0.000 0.899 411 E CB 0.604 30.361 29.700 0.096 0.000 1.044 411 E HN 0.475 nan 8.360 nan 0.000 0.420 412 H N -0.116 118.852 119.070 -0.171 0.000 2.730 412 H HA 0.180 4.734 4.556 -0.003 0.000 0.376 412 H C 0.451 175.729 175.328 -0.083 0.000 1.299 412 H CA -0.051 55.779 56.048 -0.362 0.000 1.447 412 H CB 0.809 30.294 29.762 -0.462 0.000 1.493 412 H HN 0.452 nan 8.280 nan 0.000 0.619 413 T N -2.214 112.419 114.554 0.132 0.000 2.906 413 T HA 0.379 4.727 4.350 -0.003 0.000 0.295 413 T C 0.895 175.733 174.700 0.230 0.000 1.075 413 T CA -0.625 61.570 62.100 0.159 0.000 1.005 413 T CB 1.673 70.627 68.868 0.143 0.000 1.136 413 T HN 0.635 nan 8.240 nan 0.000 0.498 414 G N 0.239 109.172 108.800 0.221 0.000 3.284 414 G HA2 0.274 4.232 3.960 -0.003 0.000 0.236 414 G HA3 0.274 4.232 3.960 -0.003 0.000 0.236 414 G C 0.521 175.543 174.900 0.202 0.000 1.158 414 G CA -0.100 45.160 45.100 0.266 0.000 0.774 414 G HN 0.897 nan 8.290 nan 0.000 0.545 415 S N 0.676 116.499 115.700 0.205 0.000 2.560 415 S HA 0.169 4.637 4.470 -0.003 0.000 0.284 415 S C 0.981 175.705 174.600 0.206 0.000 1.327 415 S CA -0.475 57.819 58.200 0.156 0.000 1.055 415 S CB 0.399 63.683 63.200 0.140 0.000 0.868 415 S HN 0.629 nan 8.310 nan 0.000 0.506 416 Q N 2.697 122.563 119.800 0.110 0.000 2.524 416 Q HA 0.437 4.776 4.340 -0.003 0.000 0.246 416 Q C -0.423 175.731 176.000 0.258 0.000 1.063 416 Q CA -0.412 55.482 55.803 0.151 0.000 0.945 416 Q CB 0.167 28.968 28.738 0.105 0.000 1.292 416 Q HN 0.580 nan 8.270 nan 0.000 0.518 417 L N -2.783 118.640 121.223 0.334 0.000 2.630 417 L HA 0.572 4.911 4.340 -0.003 0.000 0.258 417 L C -0.550 176.406 176.870 0.143 0.000 1.072 417 L CA -1.363 53.615 54.840 0.232 0.000 0.885 417 L CB 1.383 43.578 42.059 0.228 0.000 1.502 417 L HN 0.746 nan 8.230 nan 0.000 0.406 418 R N 0.690 121.218 120.500 0.047 0.000 2.585 418 R HA 0.520 4.858 4.340 -0.003 0.000 0.275 418 R C -1.057 175.144 176.300 -0.165 0.000 1.018 418 R CA 0.139 56.219 56.100 -0.034 0.000 1.072 418 R CB 0.265 30.550 30.300 -0.025 0.000 0.953 418 R HN 0.830 nan 8.270 nan 0.000 0.419 419 I N 3.060 123.498 120.570 -0.220 0.000 2.499 419 I HA 0.534 4.702 4.170 -0.003 0.000 0.288 419 I C -1.483 174.536 176.117 -0.163 0.000 1.048 419 I CA -0.359 60.753 61.300 -0.313 0.000 1.062 419 I CB 1.872 39.548 38.000 -0.541 0.000 1.238 419 I HN 0.790 nan 8.210 nan 0.000 0.426 420 A N 5.757 128.493 122.820 -0.139 0.000 2.435 420 A HA 1.004 5.323 4.320 -0.003 0.000 0.304 420 A C -1.320 176.233 177.584 -0.051 0.000 1.064 420 A CA -0.202 51.794 52.037 -0.069 0.000 0.727 420 A CB 1.772 20.740 19.000 -0.053 0.000 1.284 420 A HN 1.092 nan 8.150 nan 0.000 0.415 421 A N 0.420 123.239 122.820 -0.002 0.000 2.587 421 A HA 0.780 5.098 4.320 -0.003 0.000 0.293 421 A C -1.747 175.901 177.584 0.107 0.000 1.087 421 A CA -0.415 51.640 52.037 0.030 0.000 0.692 421 A CB 1.232 20.232 19.000 0.000 0.000 1.291 421 A HN 1.984 nan 8.150 nan 0.000 0.407 422 Y N 0.496 120.779 120.300 -0.029 0.000 2.470 422 Y HA 0.620 5.169 4.550 -0.003 0.000 0.341 422 Y C 0.207 176.092 175.900 -0.025 0.000 1.021 422 Y CA 0.439 58.526 58.100 -0.023 0.000 1.025 422 Y CB 1.608 40.056 38.460 -0.021 0.000 1.266 422 Y HN 2.386 nan 8.280 nan 0.000 0.448 423 G N 4.686 113.032 108.800 -0.756 0.000 2.409 423 G HA2 -0.051 3.907 3.960 -0.003 0.000 0.421 423 G HA3 -0.051 3.907 3.960 -0.003 0.000 0.421 423 G C -3.188 171.525 174.900 -0.312 0.000 1.259 423 G CA -0.811 43.896 45.100 -0.656 0.000 1.011 423 G HN 0.581 nan 8.290 nan 0.000 0.497 424 P HA 0.200 nan 4.420 nan 0.000 0.267 424 P C 0.262 177.518 177.300 -0.074 0.000 1.205 424 P CA 1.104 64.087 63.100 -0.196 0.000 0.765 424 P CB 0.058 31.674 31.700 -0.139 0.000 0.828 425 H N 1.086 120.113 119.070 -0.072 0.000 3.641 425 H HA -0.197 4.358 4.556 -0.003 0.000 0.193 425 H C 1.319 176.624 175.328 -0.038 0.000 1.013 425 H CA 1.071 57.093 56.048 -0.044 0.000 1.212 425 H CB -2.033 27.710 29.762 -0.032 0.000 1.089 425 H HN 0.599 nan 8.280 nan 0.000 0.339 426 A N 0.946 123.774 122.820 0.014 0.000 2.125 426 A HA 0.161 4.480 4.320 -0.003 0.000 0.219 426 A C 2.511 180.105 177.584 0.016 0.000 1.156 426 A CA 1.653 53.693 52.037 0.005 0.000 0.671 426 A CB -0.482 18.501 19.000 -0.028 0.000 0.794 426 A HN 0.574 nan 8.150 nan 0.000 0.459 427 A N 0.270 123.097 122.820 0.013 0.000 2.178 427 A HA -0.136 4.182 4.320 -0.003 0.000 0.218 427 A C 1.561 179.170 177.584 0.042 0.000 1.157 427 A CA 1.285 53.334 52.037 0.020 0.000 0.689 427 A CB -0.518 18.488 19.000 0.011 0.000 0.787 427 A HN 0.545 nan 8.150 nan 0.000 0.465 428 N N -0.024 118.712 118.700 0.061 0.000 2.521 428 N HA -0.054 4.684 4.740 -0.003 0.000 0.188 428 N C 1.292 176.840 175.510 0.064 0.000 1.146 428 N CA 1.377 54.470 53.050 0.072 0.000 0.893 428 N CB 0.364 38.906 38.487 0.090 0.000 0.975 428 N HN 0.592 nan 8.380 nan 0.000 0.451 429 V N -3.386 116.553 119.914 0.041 0.000 3.528 429 V HA 0.267 4.385 4.120 -0.003 0.000 0.294 429 V C 0.713 176.820 176.094 0.022 0.000 1.404 429 V CA -0.198 62.117 62.300 0.024 0.000 1.065 429 V CB -0.045 31.765 31.823 -0.021 0.000 0.904 429 V HN -0.249 nan 8.190 nan 0.000 0.435 430 V N 2.850 122.781 119.914 0.030 0.000 2.686 430 V HA 0.705 4.823 4.120 -0.003 0.000 0.295 430 V C 1.387 177.505 176.094 0.040 0.000 1.055 430 V CA 1.038 63.356 62.300 0.029 0.000 1.050 430 V CB -0.106 31.732 31.823 0.026 0.000 0.984 430 V HN 1.046 nan 8.190 nan 0.000 0.482 431 G N 3.670 112.494 108.800 0.040 0.000 2.553 431 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.242 431 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.242 431 G C -0.737 174.202 174.900 0.065 0.000 1.277 431 G CA 0.116 45.245 45.100 0.048 0.000 0.910 431 G HN 1.153 nan 8.290 nan 0.000 0.576 432 L N 1.760 123.026 121.223 0.071 0.000 2.276 432 L HA 0.759 5.097 4.340 -0.003 0.000 0.286 432 L C 1.019 177.956 176.870 0.111 0.000 1.061 432 L CA 0.991 55.888 54.840 0.094 0.000 0.807 432 L CB 1.271 43.379 42.059 0.081 0.000 1.177 432 L HN 1.483 nan 8.230 nan 0.000 0.429 433 T N 0.329 114.978 114.554 0.159 0.000 2.831 433 T HA 0.613 4.962 4.350 -0.003 0.000 0.287 433 T C -0.938 173.883 174.700 0.201 0.000 1.070 433 T CA -0.814 61.391 62.100 0.176 0.000 1.010 433 T CB 1.479 70.463 68.868 0.194 0.000 1.264 433 T HN 0.600 nan 8.240 nan 0.000 0.532 434 D N -1.364 119.138 120.400 0.169 0.000 2.350 434 D HA 0.321 4.959 4.640 -0.003 0.000 0.238 434 D C 1.215 177.552 176.300 0.061 0.000 0.989 434 D CA -0.670 53.376 54.000 0.077 0.000 0.921 434 D CB 2.073 42.901 40.800 0.047 0.000 1.297 434 D HN 0.646 nan 8.370 nan 0.000 0.490 435 Q N -0.096 119.567 119.800 -0.228 0.000 2.152 435 Q HA -0.194 4.145 4.340 -0.003 0.000 0.206 435 Q C 1.597 177.678 176.000 0.136 0.000 0.985 435 Q CA 2.361 58.044 55.803 -0.199 0.000 0.863 435 Q CB -0.070 28.488 28.738 -0.300 0.000 0.904 435 Q HN 0.760 nan 8.270 nan 0.000 0.422 436 T N -1.966 112.637 114.554 0.081 0.000 2.867 436 T HA -0.145 4.203 4.350 -0.003 0.000 0.268 436 T C 1.325 176.239 174.700 0.357 0.000 1.057 436 T CA 1.219 63.427 62.100 0.180 0.000 1.136 436 T CB -0.289 68.641 68.868 0.104 0.000 0.874 436 T HN 0.218 nan 8.240 nan 0.000 0.466 437 D N 1.080 121.650 120.400 0.284 0.000 2.182 437 D HA -0.069 4.569 4.640 -0.003 0.000 0.201 437 D C 1.979 178.489 176.300 0.350 0.000 0.986 437 D CA 0.763 54.949 54.000 0.311 0.000 0.847 437 D CB -0.262 40.666 40.800 0.212 0.000 0.942 437 D HN 0.263 nan 8.370 nan 0.000 0.467 438 L N 0.403 121.832 121.223 0.344 0.000 2.079 438 L HA -0.165 4.174 4.340 -0.003 0.000 0.210 438 L C 2.066 179.098 176.870 0.269 0.000 1.081 438 L CA 1.322 56.338 54.840 0.294 0.000 0.752 438 L CB -0.915 41.345 42.059 0.336 0.000 0.896 438 L HN -0.046 nan 8.230 nan 0.000 0.433 439 F N -0.639 119.412 119.950 0.169 0.000 2.046 439 F HA -0.320 4.205 4.527 -0.003 0.000 0.297 439 F C 2.186 177.918 175.800 -0.112 0.000 1.123 439 F CA 1.979 59.972 58.000 -0.012 0.000 1.199 439 F CB -0.714 38.175 39.000 -0.186 0.000 0.972 439 F HN 0.151 nan 8.300 nan 0.000 0.474 440 Y N 0.038 120.460 120.300 0.203 0.000 2.274 440 Y HA -0.196 4.353 4.550 -0.003 0.000 0.290 440 Y C 2.651 178.516 175.900 -0.058 0.000 1.145 440 Y CA 1.696 59.825 58.100 0.049 0.000 1.203 440 Y CB -1.289 37.255 38.460 0.141 0.000 0.984 440 Y HN 0.052 nan 8.280 nan 0.000 0.533 441 T N -0.098 114.526 114.554 0.117 0.000 2.777 441 T HA -0.182 4.166 4.350 -0.003 0.000 0.266 441 T C 1.939 176.596 174.700 -0.073 0.000 1.040 441 T CA 1.470 63.588 62.100 0.029 0.000 1.141 441 T CB -0.262 68.650 68.868 0.073 0.000 0.868 441 T HN 0.287 nan 8.240 nan 0.000 0.444 442 M N 0.835 120.382 119.600 -0.088 0.000 2.077 442 M HA -0.052 4.426 4.480 -0.003 0.000 0.261 442 M C 2.437 178.607 176.300 -0.217 0.000 1.070 442 M CA 1.489 56.722 55.300 -0.113 0.000 1.125 442 M CB -0.326 32.242 32.600 -0.053 0.000 1.339 442 M HN 0.132 nan 8.290 nan 0.000 0.409 443 K N 0.792 120.951 120.400 -0.401 0.000 2.147 443 K HA -0.135 4.183 4.320 -0.003 0.000 0.205 443 K C 1.753 178.207 176.600 -0.244 0.000 1.049 443 K CA 1.595 57.634 56.287 -0.413 0.000 0.936 443 K CB -0.132 31.943 32.500 -0.708 0.000 0.722 443 K HN 0.270 nan 8.250 nan 0.000 0.446 444 A N 1.072 123.766 122.820 -0.210 0.000 1.929 444 A HA 0.078 4.397 4.320 -0.003 0.000 0.216 444 A C 2.345 179.758 177.584 -0.284 0.000 1.176 444 A CA 1.320 53.242 52.037 -0.193 0.000 0.628 444 A CB -0.561 18.339 19.000 -0.166 0.000 0.816 444 A HN 0.496 nan 8.150 nan 0.000 0.444 445 A N -0.244 122.387 122.820 -0.314 0.000 1.930 445 A HA 0.041 4.360 4.320 -0.003 0.000 0.217 445 A C 2.069 179.585 177.584 -0.114 0.000 1.175 445 A CA 1.334 53.183 52.037 -0.314 0.000 0.627 445 A CB -0.500 18.419 19.000 -0.135 0.000 0.815 445 A HN 0.445 nan 8.150 nan 0.000 0.443 446 L N -1.328 119.835 121.223 -0.100 0.000 2.313 446 L HA 0.114 4.452 4.340 -0.003 0.000 0.214 446 L C 1.609 178.446 176.870 -0.054 0.000 1.119 446 L CA 0.659 55.464 54.840 -0.059 0.000 0.809 446 L CB -0.322 41.705 42.059 -0.054 0.000 0.933 446 L HN 0.604 nan 8.230 nan 0.000 0.449 447 G N 0.780 109.533 108.800 -0.079 0.000 2.204 447 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.244 447 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.244 447 G C 0.007 174.877 174.900 -0.051 0.000 1.062 447 G CA -0.385 44.683 45.100 -0.054 0.000 0.798 447 G HN 0.158 nan 8.290 nan 0.000 0.496 448 L N -0.064 121.111 121.223 -0.080 0.000 2.380 448 L HA 0.460 4.798 4.340 -0.003 0.000 0.273 448 L C 0.929 177.768 176.870 -0.052 0.000 1.138 448 L CA -0.131 54.665 54.840 -0.074 0.000 0.832 448 L CB 0.777 42.760 42.059 -0.127 0.000 1.124 448 L HN 0.159 nan 8.230 nan 0.000 0.454 449 K N 0.000 120.385 120.400 -0.025 0.000 2.780 449 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 449 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 449 K CB 0.000 32.503 32.500 0.005 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543