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 1y7a_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPEMPVLENR AAQGDITAPG GARRLTGDQT AALRDSLSDK PAKNIILLIG DATA SEQUENCE DGMGDSEITA ARNYAEGAGG FFKGIDALPL TGQYTHYALN KKTGKPDYVT DATA SEQUENCE DSAASATAWS TGVKTYNGAL GVDIHEKDHP TILEMAKAAG LATGNVSTAE DATA SEQUENCE LQHATPAALV AHVTSRKcYG PSATSEKcPG NALEKGGKGS ITEQLLNARA DATA SEQUENCE DVTLGGGAKT FAETATAGEW QGKTLREQAQ ARGYQLVSDA ASLNSVTEAN DATA SEQUENCE QQKPLLGLFA DGNMPVRWLG PKATYHGNID KPAVTcTPNP QRNDSVPTLA DATA SEQUENCE QMTDKAIELL SKNEKGFFLQ VEGASIDWQD 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 0.000 174.704 174.700 0.007 0.000 1.109 1 T CA 0.000 62.102 62.100 0.003 0.000 1.349 1 T CB 0.000 68.871 68.868 0.005 0.000 0.612 2 P HA 0.184 nan 4.420 nan 0.000 0.256 2 P C 1.098 178.416 177.300 0.030 0.000 1.189 2 P CA 0.058 63.168 63.100 0.017 0.000 0.808 2 P CB 0.464 32.181 31.700 0.029 0.000 0.793 3 E N 1.780 121.987 120.200 0.012 0.000 2.271 3 E HA -0.231 4.119 4.350 0.000 0.000 0.209 3 E C 0.259 176.878 176.600 0.030 0.000 1.046 3 E CA 1.164 57.571 56.400 0.011 0.000 0.840 3 E CB -0.110 29.585 29.700 -0.008 0.000 0.738 3 E HN 0.579 nan 8.360 nan 0.000 0.470 4 M N 2.041 121.671 119.600 0.049 0.000 2.108 4 M HA 0.168 4.649 4.480 0.000 0.000 0.347 4 M C -2.229 174.238 176.300 0.279 0.000 1.326 4 M CA -1.641 53.720 55.300 0.101 0.000 1.126 4 M CB 0.862 33.422 32.600 -0.065 0.000 1.606 4 M HN -0.189 nan 8.290 nan 0.000 0.462 5 P HA 0.253 nan 4.420 nan 0.000 0.284 5 P C -0.834 176.564 177.300 0.164 0.000 1.253 5 P CA -0.372 62.820 63.100 0.153 0.000 0.800 5 P CB 1.303 33.052 31.700 0.082 0.000 0.961 6 V N 4.208 124.102 119.914 -0.033 0.000 2.539 6 V HA 0.187 4.307 4.120 0.000 0.000 0.292 6 V C 0.879 176.970 176.094 -0.005 0.000 1.045 6 V CA -0.885 61.322 62.300 -0.156 0.000 0.945 6 V CB 1.126 32.756 31.823 -0.323 0.000 0.993 6 V HN 0.396 nan 8.190 nan 0.000 0.464 7 L N 4.103 125.363 121.223 0.061 0.000 2.462 7 L HA 0.152 4.492 4.340 0.000 0.000 0.272 7 L C 1.320 178.269 176.870 0.132 0.000 1.166 7 L CA 0.269 55.167 54.840 0.096 0.000 0.880 7 L CB 0.148 42.299 42.059 0.154 0.000 1.142 7 L HN 0.749 nan 8.230 nan 0.000 0.473 8 E N 1.728 121.946 120.200 0.031 0.000 2.170 8 E HA 0.003 4.353 4.350 0.000 0.000 0.191 8 E C 0.328 176.887 176.600 -0.068 0.000 0.981 8 E CA 0.485 56.903 56.400 0.031 0.000 0.830 8 E CB 0.271 29.964 29.700 -0.011 0.000 0.775 8 E HN 0.513 nan 8.360 nan 0.000 0.470 9 N N -0.331 118.154 118.700 -0.358 0.000 2.600 9 N HA 0.086 4.827 4.740 0.000 0.000 0.272 9 N C -1.210 173.767 175.510 -0.888 0.000 1.095 9 N CA -0.207 52.381 53.050 -0.771 0.000 0.993 9 N CB 1.126 39.409 38.487 -0.341 0.000 1.603 9 N HN -0.132 nan 8.380 nan 0.000 0.526 10 R N 1.219 120.753 120.500 -1.610 0.000 2.690 10 R HA 0.353 4.693 4.340 0.000 0.000 0.419 10 R C -0.124 175.931 176.300 -0.410 0.000 1.090 10 R CA -0.288 55.382 56.100 -0.716 0.000 1.064 10 R CB 0.662 30.765 30.300 -0.328 0.000 1.391 10 R HN 0.551 nan 8.270 nan 0.000 0.586 11 A N 0.700 123.286 122.820 -0.391 0.000 2.272 11 A HA 0.690 5.011 4.320 0.000 0.000 0.275 11 A C 0.247 177.771 177.584 -0.099 0.000 1.096 11 A CA -0.273 51.695 52.037 -0.114 0.000 0.822 11 A CB 0.426 19.395 19.000 -0.052 0.000 1.088 11 A HN 0.328 nan 8.150 nan 0.000 0.495 12 A N 0.124 122.912 122.820 -0.053 0.000 2.540 12 A HA 0.281 4.601 4.320 0.000 0.000 0.239 12 A C 0.935 178.487 177.584 -0.055 0.000 1.061 12 A CA -0.039 51.970 52.037 -0.047 0.000 0.758 12 A CB 0.082 19.062 19.000 -0.033 0.000 0.991 12 A HN 0.780 nan 8.150 nan 0.000 0.502 13 Q N 1.528 121.296 119.800 -0.054 0.000 2.245 13 Q HA 0.071 4.411 4.340 0.000 0.000 0.201 13 Q C 1.166 177.142 176.000 -0.039 0.000 0.955 13 Q CA 1.431 57.202 55.803 -0.053 0.000 0.870 13 Q CB 0.118 28.825 28.738 -0.053 0.000 0.945 13 Q HN 0.927 nan 8.270 nan 0.000 0.461 14 G N -0.185 108.595 108.800 -0.033 0.000 3.265 14 G HA2 0.105 4.066 3.960 0.000 0.000 0.171 14 G HA3 0.105 4.066 3.960 0.000 0.000 0.171 14 G C -1.359 173.527 174.900 -0.024 0.000 1.110 14 G CA -0.345 44.739 45.100 -0.027 0.000 0.855 14 G HN 0.058 nan 8.290 nan 0.000 0.658 15 D N 1.240 121.627 120.400 -0.021 0.000 2.336 15 D HA 0.150 4.790 4.640 0.000 0.000 0.249 15 D C 1.956 178.244 176.300 -0.019 0.000 1.213 15 D CA -0.595 53.393 54.000 -0.020 0.000 0.870 15 D CB 0.652 41.442 40.800 -0.017 0.000 1.076 15 D HN 0.395 nan 8.370 nan 0.000 0.483 16 I N 1.459 122.017 120.570 -0.020 0.000 2.700 16 I HA -0.146 4.024 4.170 0.000 0.000 0.261 16 I C 1.476 177.584 176.117 -0.016 0.000 1.219 16 I CA 1.230 62.519 61.300 -0.018 0.000 1.463 16 I CB -0.627 37.361 38.000 -0.019 0.000 1.092 16 I HN 0.327 nan 8.210 nan 0.000 0.452 17 T N -1.258 113.287 114.554 -0.015 0.000 3.100 17 T HA 0.489 4.839 4.350 0.000 0.000 0.253 17 T C 0.777 175.469 174.700 -0.012 0.000 1.118 17 T CA 0.152 62.244 62.100 -0.013 0.000 1.058 17 T CB -0.217 68.644 68.868 -0.013 0.000 0.953 17 T HN 0.437 nan 8.240 nan 0.000 0.515 18 A N 2.270 125.082 122.820 -0.013 0.000 2.294 18 A HA 0.740 5.060 4.320 0.000 0.000 0.330 18 A C -2.590 174.987 177.584 -0.012 0.000 1.133 18 A CA -2.205 49.825 52.037 -0.012 0.000 0.836 18 A CB 0.467 19.459 19.000 -0.013 0.000 1.190 18 A HN 0.233 nan 8.150 nan 0.000 0.492 19 P HA 0.233 nan 4.420 nan 0.000 0.264 19 P C 0.991 178.284 177.300 -0.013 0.000 1.193 19 P CA 1.657 64.751 63.100 -0.011 0.000 0.763 19 P CB 0.641 32.335 31.700 -0.010 0.000 0.810 20 G N 3.030 111.822 108.800 -0.013 0.000 2.245 20 G HA2 -0.327 3.634 3.960 0.000 0.000 0.264 20 G HA3 -0.327 3.634 3.960 0.000 0.000 0.264 20 G C 1.278 176.167 174.900 -0.019 0.000 0.985 20 G CA 0.501 45.591 45.100 -0.016 0.000 0.625 20 G HN 0.755 nan 8.290 nan 0.000 0.536 21 G N 0.405 109.194 108.800 -0.019 0.000 2.471 21 G HA2 0.273 4.233 3.960 0.000 0.000 0.219 21 G HA3 0.273 4.233 3.960 0.000 0.000 0.219 21 G C 1.675 176.561 174.900 -0.024 0.000 1.125 21 G CA 2.027 47.114 45.100 -0.021 0.000 0.775 21 G HN 1.616 nan 8.290 nan 0.000 0.548 22 A N 0.030 122.837 122.820 -0.021 0.000 2.275 22 A HA 0.353 4.673 4.320 0.000 0.000 0.212 22 A C 1.327 178.897 177.584 -0.024 0.000 1.201 22 A CA -0.417 51.607 52.037 -0.021 0.000 0.843 22 A CB -0.010 18.981 19.000 -0.016 0.000 0.873 22 A HN 0.325 nan 8.150 nan 0.000 0.492 23 R N 0.164 120.649 120.500 -0.026 0.000 2.585 23 R HA 0.139 4.479 4.340 0.000 0.000 0.275 23 R C 0.590 176.864 176.300 -0.044 0.000 1.018 23 R CA 0.156 56.238 56.100 -0.030 0.000 1.072 23 R CB 0.351 30.633 30.300 -0.029 0.000 0.953 23 R HN 0.381 nan 8.270 nan 0.000 0.419 24 R N 2.004 122.476 120.500 -0.045 0.000 2.265 24 R HA 0.168 4.508 4.340 0.000 0.000 0.194 24 R C 0.254 176.503 176.300 -0.086 0.000 0.931 24 R CA 0.289 56.346 56.100 -0.073 0.000 1.032 24 R CB 0.258 30.523 30.300 -0.058 0.000 0.980 24 R HN 0.391 nan 8.270 nan 0.000 0.497 25 L N 0.240 121.429 121.223 -0.058 0.000 2.344 25 L HA 0.289 4.629 4.340 0.000 0.000 0.272 25 L C 1.147 177.988 176.870 -0.049 0.000 1.035 25 L CA -0.329 54.479 54.840 -0.054 0.000 0.807 25 L CB 1.816 43.855 42.059 -0.033 0.000 1.237 25 L HN 0.047 nan 8.230 nan 0.000 0.442 26 T N -3.008 111.518 114.554 -0.048 0.000 3.040 26 T HA 0.488 4.838 4.350 0.000 0.000 0.266 26 T C 0.398 175.080 174.700 -0.029 0.000 1.005 26 T CA 0.159 62.235 62.100 -0.040 0.000 0.906 26 T CB 0.683 69.524 68.868 -0.046 0.000 1.082 26 T HN 0.820 nan 8.240 nan 0.000 0.531 27 G N 0.422 109.206 108.800 -0.026 0.000 2.340 27 G HA2 0.408 4.368 3.960 0.000 0.000 0.299 27 G HA3 0.408 4.368 3.960 0.000 0.000 0.299 27 G C -2.129 172.762 174.900 -0.015 0.000 1.291 27 G CA -0.826 44.263 45.100 -0.019 0.000 0.841 27 G HN 0.167 nan 8.290 nan 0.000 0.500 28 D N -0.382 120.011 120.400 -0.011 0.000 2.455 28 D HA 0.344 4.985 4.640 0.000 0.000 0.241 28 D C 1.034 177.330 176.300 -0.006 0.000 1.138 28 D CA 0.195 54.190 54.000 -0.008 0.000 0.877 28 D CB 0.874 41.671 40.800 -0.006 0.000 1.187 28 D HN 0.195 nan 8.370 nan 0.000 0.451 29 Q N 1.933 121.732 119.800 -0.003 0.000 2.247 29 Q HA 0.042 4.382 4.340 0.000 0.000 0.204 29 Q C 1.360 177.361 176.000 0.003 0.000 0.872 29 Q CA 0.148 55.952 55.803 0.000 0.000 0.951 29 Q CB 0.567 29.306 28.738 0.003 0.000 1.099 29 Q HN 0.541 nan 8.270 nan 0.000 0.501 30 T N 0.999 115.554 114.554 0.001 0.000 2.708 30 T HA -0.124 4.226 4.350 0.000 0.000 0.266 30 T C 1.895 176.595 174.700 0.001 0.000 1.037 30 T CA 1.524 63.624 62.100 0.001 0.000 1.146 30 T CB -0.005 68.863 68.868 0.000 0.000 0.865 30 T HN 0.401 nan 8.240 nan 0.000 0.435 31 A N 1.505 124.325 122.820 -0.000 0.000 1.902 31 A HA 0.196 4.517 4.320 0.000 0.000 0.217 31 A C 2.671 180.256 177.584 0.003 0.000 1.181 31 A CA 1.774 53.811 52.037 -0.000 0.000 0.623 31 A CB -1.150 17.849 19.000 -0.002 0.000 0.818 31 A HN 0.501 nan 8.150 nan 0.000 0.443 32 A N -0.701 122.122 122.820 0.005 0.000 1.908 32 A HA -0.075 4.245 4.320 0.000 0.000 0.218 32 A C 2.081 179.675 177.584 0.017 0.000 1.181 32 A CA 1.839 53.883 52.037 0.013 0.000 0.627 32 A CB -0.559 18.449 19.000 0.013 0.000 0.818 32 A HN 0.434 nan 8.150 nan 0.000 0.445 33 L N -0.401 120.829 121.223 0.013 0.000 2.072 33 L HA -0.057 4.283 4.340 0.000 0.000 0.205 33 L C 2.573 179.443 176.870 0.001 0.000 1.079 33 L CA 1.663 56.510 54.840 0.011 0.000 0.752 33 L CB -0.705 41.360 42.059 0.011 0.000 0.906 33 L HN 0.346 nan 8.230 nan 0.000 0.436 34 R N -0.457 120.042 120.500 -0.002 0.000 2.091 34 R HA -0.184 4.157 4.340 0.000 0.000 0.238 34 R C 1.615 177.905 176.300 -0.015 0.000 1.136 34 R CA 1.568 57.662 56.100 -0.010 0.000 0.959 34 R CB -0.491 29.803 30.300 -0.009 0.000 0.856 34 R HN 0.360 nan 8.270 nan 0.000 0.437 35 D N -0.213 120.182 120.400 -0.008 0.000 2.350 35 D HA -0.044 4.597 4.640 0.000 0.000 0.216 35 D C 1.119 177.411 176.300 -0.013 0.000 0.968 35 D CA 0.948 54.943 54.000 -0.008 0.000 0.894 35 D CB 0.076 40.879 40.800 0.006 0.000 0.909 35 D HN 0.064 nan 8.370 nan 0.000 0.520 36 S N -0.390 115.303 115.700 -0.011 0.000 2.575 36 S HA 0.162 4.632 4.470 0.000 0.000 0.215 36 S C 0.771 175.327 174.600 -0.073 0.000 0.966 36 S CA -0.134 58.053 58.200 -0.023 0.000 0.911 36 S CB 0.487 63.696 63.200 0.016 0.000 0.780 36 S HN 0.169 nan 8.310 nan 0.000 0.514 37 L N 1.875 123.058 121.223 -0.067 0.000 2.280 37 L HA 0.570 4.910 4.340 0.000 0.000 0.287 37 L C -0.082 176.721 176.870 -0.112 0.000 1.023 37 L CA -0.310 54.478 54.840 -0.087 0.000 0.819 37 L CB 1.525 43.550 42.059 -0.058 0.000 1.212 37 L HN 0.003 nan 8.230 nan 0.000 0.420 38 S N 1.088 116.688 115.700 -0.166 0.000 2.548 38 S HA 0.395 4.865 4.470 0.000 0.000 0.276 38 S C -0.579 173.829 174.600 -0.320 0.000 1.129 38 S CA -0.752 57.333 58.200 -0.192 0.000 0.931 38 S CB 1.544 64.635 63.200 -0.182 0.000 1.068 38 S HN 0.702 nan 8.310 nan 0.000 0.480 39 D N 2.583 122.801 120.400 -0.305 0.000 2.501 39 D HA 0.157 4.797 4.640 0.000 0.000 0.226 39 D C 0.355 176.456 176.300 -0.330 0.000 1.198 39 D CA -0.392 53.306 54.000 -0.503 0.000 0.830 39 D CB -0.153 40.514 40.800 -0.221 0.000 1.014 39 D HN 0.672 nan 8.370 nan 0.000 0.496 40 K N -0.265 120.004 120.400 -0.219 0.000 2.149 40 K HA 0.449 4.770 4.320 0.000 0.000 0.245 40 K C -2.565 174.063 176.600 0.046 0.000 1.024 40 K CA -1.543 54.708 56.287 -0.060 0.000 0.899 40 K CB -0.214 32.249 32.500 -0.062 0.000 1.038 40 K HN -0.211 nan 8.250 nan 0.000 0.496 41 P HA 0.011 nan 4.420 nan 0.000 0.271 41 P C -1.217 176.127 177.300 0.073 0.000 1.218 41 P CA -0.146 63.023 63.100 0.115 0.000 0.780 41 P CB 0.910 32.638 31.700 0.046 0.000 0.901 42 A N 3.040 125.910 122.820 0.083 0.000 2.276 42 A HA 0.186 4.506 4.320 0.000 0.000 0.300 42 A C 1.340 178.907 177.584 -0.028 0.000 1.235 42 A CA -0.317 51.731 52.037 0.018 0.000 0.867 42 A CB -0.057 18.957 19.000 0.023 0.000 1.137 42 A HN 0.601 nan 8.150 nan 0.000 0.527 43 K N 2.195 122.564 120.400 -0.052 0.000 2.116 43 K HA -0.023 4.297 4.320 0.000 0.000 0.203 43 K C -0.042 176.472 176.600 -0.142 0.000 1.052 43 K CA 1.025 57.274 56.287 -0.063 0.000 0.952 43 K CB 0.005 32.477 32.500 -0.046 0.000 0.729 43 K HN 0.795 nan 8.250 nan 0.000 0.446 44 N N -0.088 118.475 118.700 -0.229 0.000 2.357 44 N HA 0.359 5.099 4.740 0.000 0.000 0.284 44 N C -1.238 174.092 175.510 -0.299 0.000 1.236 44 N CA -0.540 52.206 53.050 -0.506 0.000 0.774 44 N CB 2.008 39.881 38.487 -1.023 0.000 1.534 44 N HN -0.037 nan 8.380 nan 0.000 0.478 45 I N 1.345 121.746 120.570 -0.280 0.000 2.582 45 I HA 0.464 4.634 4.170 0.000 0.000 0.292 45 I C -0.729 175.291 176.117 -0.161 0.000 1.066 45 I CA -0.628 60.610 61.300 -0.104 0.000 1.053 45 I CB 2.173 40.232 38.000 0.099 0.000 1.241 45 I HN 0.279 nan 8.210 nan 0.000 0.421 46 I N 6.692 127.214 120.570 -0.080 0.000 2.410 46 I HA 0.298 4.468 4.170 0.000 0.000 0.286 46 I C -1.014 175.039 176.117 -0.106 0.000 1.009 46 I CA -0.684 60.559 61.300 -0.094 0.000 1.111 46 I CB 1.988 40.006 38.000 0.030 0.000 1.262 46 I HN 0.272 nan 8.210 nan 0.000 0.443 47 L N 8.412 129.524 121.223 -0.185 0.000 2.280 47 L HA 0.575 4.916 4.340 0.000 0.000 0.287 47 L C -1.229 175.550 176.870 -0.152 0.000 1.023 47 L CA -0.150 54.606 54.840 -0.141 0.000 0.819 47 L CB 1.053 43.063 42.059 -0.081 0.000 1.212 47 L HN 0.437 nan 8.230 nan 0.000 0.420 48 L N 6.560 127.692 121.223 -0.153 0.000 2.305 48 L HA 0.538 4.878 4.340 0.000 0.000 0.284 48 L C -0.598 176.161 176.870 -0.185 0.000 1.013 48 L CA -0.194 54.561 54.840 -0.142 0.000 0.819 48 L CB 1.551 43.535 42.059 -0.124 0.000 1.227 48 L HN 0.435 nan 8.230 nan 0.000 0.417 49 I N 2.597 123.069 120.570 -0.163 0.000 2.378 49 I HA 0.402 4.572 4.170 0.000 0.000 0.291 49 I C 0.629 176.681 176.117 -0.107 0.000 0.992 49 I CA -0.311 60.879 61.300 -0.184 0.000 1.154 49 I CB 1.639 39.542 38.000 -0.162 0.000 1.315 49 I HN 0.626 nan 8.210 nan 0.000 0.448 50 G N 4.891 113.616 108.800 -0.124 0.000 2.356 50 G HA2 0.148 4.109 3.960 0.000 0.000 0.312 50 G HA3 0.148 4.109 3.960 0.000 0.000 0.312 50 G C -0.231 174.622 174.900 -0.079 0.000 1.096 50 G CA -0.330 44.710 45.100 -0.100 0.000 0.950 50 G HN 0.604 nan 8.290 nan 0.000 0.428 51 D N 1.969 122.360 120.400 -0.014 0.000 2.417 51 D HA 0.295 4.935 4.640 0.000 0.000 0.250 51 D C 1.491 177.754 176.300 -0.062 0.000 1.166 51 D CA 1.473 55.472 54.000 -0.000 0.000 0.881 51 D CB 0.898 41.794 40.800 0.160 0.000 1.164 51 D HN 0.789 nan 8.370 nan 0.000 0.467 52 G N 4.135 112.756 108.800 -0.299 0.000 2.184 52 G HA2 -0.309 3.651 3.960 0.000 0.000 0.264 52 G HA3 -0.309 3.651 3.960 0.000 0.000 0.264 52 G C 0.759 175.627 174.900 -0.052 0.000 0.975 52 G CA 0.401 45.427 45.100 -0.124 0.000 0.642 52 G HN 0.576 nan 8.290 nan 0.000 0.536 53 M N 2.354 121.892 119.600 -0.103 0.000 3.436 53 M HA 0.427 4.907 4.480 0.000 0.000 0.240 53 M C 1.205 177.478 176.300 -0.044 0.000 1.469 53 M CA 0.526 55.785 55.300 -0.068 0.000 1.622 53 M CB -0.752 31.789 32.600 -0.098 0.000 1.098 53 M HN 0.289 nan 8.290 nan 0.000 0.568 54 G N 1.240 110.040 108.800 0.001 0.000 2.588 54 G HA2 0.045 4.005 3.960 0.000 0.000 0.278 54 G HA3 0.045 4.005 3.960 0.000 0.000 0.278 54 G C 0.343 175.267 174.900 0.039 0.000 1.307 54 G CA -0.402 44.721 45.100 0.038 0.000 1.016 54 G HN 0.635 nan 8.290 nan 0.000 0.503 55 D N -0.839 119.595 120.400 0.057 0.000 2.178 55 D HA -0.145 4.495 4.640 0.000 0.000 0.201 55 D C 2.493 178.826 176.300 0.055 0.000 0.980 55 D CA 1.518 55.551 54.000 0.054 0.000 0.842 55 D CB 0.121 40.957 40.800 0.060 0.000 0.948 55 D HN 0.301 nan 8.370 nan 0.000 0.472 56 S N 0.558 116.289 115.700 0.053 0.000 2.382 56 S HA -0.177 4.293 4.470 0.000 0.000 0.228 56 S C 1.771 176.394 174.600 0.038 0.000 1.027 56 S CA 1.196 59.421 58.200 0.041 0.000 0.991 56 S CB 0.094 63.313 63.200 0.031 0.000 0.823 56 S HN 0.047 nan 8.310 nan 0.000 0.469 57 E N 1.087 121.309 120.200 0.036 0.000 2.106 57 E HA 0.048 4.399 4.350 0.000 0.000 0.192 57 E C 1.909 178.544 176.600 0.058 0.000 0.984 57 E CA 1.045 57.462 56.400 0.028 0.000 0.806 57 E CB -0.288 29.415 29.700 0.005 0.000 0.750 57 E HN 0.583 nan 8.360 nan 0.000 0.458 58 I N 0.458 121.067 120.570 0.064 0.000 2.179 58 I HA -0.276 3.895 4.170 0.000 0.000 0.242 58 I C 1.980 178.219 176.117 0.204 0.000 1.088 58 I CA 1.375 62.753 61.300 0.130 0.000 1.357 58 I CB -0.429 37.631 38.000 0.099 0.000 1.051 58 I HN 0.135 nan 8.210 nan 0.000 0.409 59 T N 0.850 115.478 114.554 0.123 0.000 2.708 59 T HA -0.156 4.194 4.350 0.000 0.000 0.266 59 T C 2.079 176.839 174.700 0.100 0.000 1.037 59 T CA 1.430 63.589 62.100 0.098 0.000 1.146 59 T CB -0.382 68.524 68.868 0.063 0.000 0.865 59 T HN 0.468 nan 8.240 nan 0.000 0.435 60 A N 1.571 124.449 122.820 0.097 0.000 1.908 60 A HA 0.119 4.439 4.320 0.000 0.000 0.218 60 A C 2.663 180.350 177.584 0.171 0.000 1.181 60 A CA 1.927 54.028 52.037 0.106 0.000 0.627 60 A CB -1.164 17.877 19.000 0.069 0.000 0.818 60 A HN 0.518 nan 8.150 nan 0.000 0.445 61 A N -0.565 122.378 122.820 0.205 0.000 1.898 61 A HA -0.147 4.174 4.320 0.000 0.000 0.216 61 A C 2.271 180.053 177.584 0.330 0.000 1.181 61 A CA 1.661 53.888 52.037 0.317 0.000 0.620 61 A CB -0.500 18.687 19.000 0.312 0.000 0.819 61 A HN 0.545 nan 8.150 nan 0.000 0.442 62 R N -0.282 120.315 120.500 0.162 0.000 2.081 62 R HA -0.162 4.178 4.340 0.000 0.000 0.235 62 R C 1.775 177.993 176.300 -0.137 0.000 1.131 62 R CA 1.727 57.611 56.100 -0.359 0.000 0.960 62 R CB -0.330 29.771 30.300 -0.332 0.000 0.856 62 R HN 0.513 nan 8.270 nan 0.000 0.436 63 N N -0.036 118.665 118.700 0.001 0.000 2.104 63 N HA -0.220 4.520 4.740 0.000 0.000 0.190 63 N C 1.494 177.030 175.510 0.042 0.000 1.024 63 N CA 1.390 54.449 53.050 0.015 0.000 0.853 63 N CB -0.599 37.920 38.487 0.054 0.000 1.008 63 N HN 0.319 nan 8.380 nan 0.000 0.424 64 Y N 1.006 121.332 120.300 0.044 0.000 2.133 64 Y HA -0.023 4.527 4.550 0.000 0.000 0.287 64 Y C 2.245 178.204 175.900 0.098 0.000 1.134 64 Y CA 1.934 60.085 58.100 0.084 0.000 1.133 64 Y CB -0.378 38.177 38.460 0.159 0.000 0.987 64 Y HN 0.065 nan 8.280 nan 0.000 0.502 65 A N -0.657 122.352 122.820 0.316 0.000 2.021 65 A HA 0.013 4.334 4.320 0.000 0.000 0.216 65 A C 1.734 179.340 177.584 0.038 0.000 1.163 65 A CA 1.452 53.657 52.037 0.280 0.000 0.676 65 A CB -0.141 19.166 19.000 0.511 0.000 0.818 65 A HN 0.509 nan 8.150 nan 0.000 0.453 66 E N -1.291 118.849 120.200 -0.100 0.000 2.572 66 E HA 0.329 4.679 4.350 0.000 0.000 0.220 66 E C 0.655 177.180 176.600 -0.125 0.000 0.945 66 E CA 0.631 56.940 56.400 -0.152 0.000 1.070 66 E CB 0.676 30.175 29.700 -0.334 0.000 1.090 66 E HN 0.684 nan 8.360 nan 0.000 0.506 67 G N 1.140 109.870 108.800 -0.117 0.000 2.690 67 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 67 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 67 G C 0.777 175.631 174.900 -0.077 0.000 1.277 67 G CA -0.175 44.870 45.100 -0.091 0.000 0.799 67 G HN 0.184 nan 8.290 nan 0.000 0.613 68 A N 0.289 123.078 122.820 -0.051 0.000 1.917 68 A HA 0.246 4.566 4.320 0.000 0.000 0.219 68 A C 2.608 180.172 177.584 -0.034 0.000 1.182 68 A CA 2.683 54.699 52.037 -0.035 0.000 0.633 68 A CB -0.600 18.387 19.000 -0.021 0.000 0.819 68 A HN 2.419 nan 8.150 nan 0.000 0.448 69 G N -0.898 107.882 108.800 -0.034 0.000 3.314 69 G HA2 0.427 4.387 3.960 0.000 0.000 0.238 69 G HA3 0.427 4.387 3.960 0.000 0.000 0.238 69 G C 0.680 175.567 174.900 -0.023 0.000 1.184 69 G CA 0.565 45.650 45.100 -0.025 0.000 0.806 69 G HN 0.728 nan 8.290 nan 0.000 0.536 70 G N -0.373 108.401 108.800 -0.043 0.000 2.516 70 G HA2 0.487 4.447 3.960 0.000 0.000 0.276 70 G HA3 0.487 4.447 3.960 0.000 0.000 0.276 70 G C -1.057 173.869 174.900 0.044 0.000 1.390 70 G CA -0.775 44.305 45.100 -0.033 0.000 1.050 70 G HN 0.298 nan 8.290 nan 0.000 0.519 71 F N -1.295 118.546 119.950 -0.181 0.000 2.604 71 F HA 0.531 5.058 4.527 0.000 0.000 0.316 71 F C -1.630 174.111 175.800 -0.099 0.000 1.136 71 F CA -1.261 56.663 58.000 -0.126 0.000 0.989 71 F CB 1.534 40.507 39.000 -0.045 0.000 1.258 71 F HN 0.262 nan 8.300 nan 0.000 0.451 72 F N 6.154 125.804 119.950 -0.500 0.000 2.413 72 F HA 0.346 4.873 4.527 0.000 0.000 0.359 72 F C 1.248 176.453 175.800 -0.992 0.000 1.122 72 F CA -0.425 57.265 58.000 -0.517 0.000 1.160 72 F CB 1.336 40.145 39.000 -0.318 0.000 1.146 72 F HN 0.533 nan 8.300 nan 0.000 0.514 73 K N 1.842 121.963 120.400 -0.464 0.000 2.360 73 K HA -0.072 4.248 4.320 0.000 0.000 0.201 73 K C 1.855 178.286 176.600 -0.282 0.000 1.046 73 K CA 1.015 57.045 56.287 -0.428 0.000 0.945 73 K CB 0.066 32.521 32.500 -0.075 0.000 0.750 73 K HN 0.855 nan 8.250 nan 0.000 0.464 74 G N 0.959 109.625 108.800 -0.224 0.000 2.765 74 G HA2 -0.034 3.926 3.960 0.000 0.000 0.218 74 G HA3 -0.034 3.926 3.960 0.000 0.000 0.218 74 G C 1.381 176.168 174.900 -0.188 0.000 1.271 74 G CA -0.230 44.764 45.100 -0.178 0.000 0.865 74 G HN 0.012 nan 8.290 nan 0.000 0.604 75 I N 1.581 122.020 120.570 -0.218 0.000 2.151 75 I HA -0.161 4.009 4.170 0.000 0.000 0.243 75 I C 1.551 177.619 176.117 -0.081 0.000 1.080 75 I CA 1.347 62.541 61.300 -0.177 0.000 1.339 75 I CB -0.090 37.731 38.000 -0.298 0.000 1.039 75 I HN 0.081 nan 8.210 nan 0.000 0.409 76 D N 0.633 120.982 120.400 -0.085 0.000 2.349 76 D HA 0.083 4.724 4.640 0.000 0.000 0.224 76 D C 1.617 177.983 176.300 0.110 0.000 1.029 76 D CA 0.534 54.542 54.000 0.013 0.000 0.879 76 D CB 0.321 41.141 40.800 0.033 0.000 0.906 76 D HN 0.323 nan 8.370 nan 0.000 0.528 77 A N -0.026 122.791 122.820 -0.005 0.000 2.308 77 A HA 0.182 4.502 4.320 0.000 0.000 0.217 77 A C 0.770 178.412 177.584 0.097 0.000 1.216 77 A CA -0.209 51.922 52.037 0.156 0.000 0.864 77 A CB -0.003 19.041 19.000 0.073 0.000 0.902 77 A HN 0.082 nan 8.150 nan 0.000 0.499 78 L N 1.103 122.365 121.223 0.065 0.000 2.367 78 L HA 0.232 4.573 4.340 0.000 0.000 0.275 78 L C -0.994 175.941 176.870 0.109 0.000 1.129 78 L CA -1.114 53.779 54.840 0.089 0.000 0.839 78 L CB 0.951 43.047 42.059 0.061 0.000 1.133 78 L HN 0.124 nan 8.230 nan 0.000 0.453 79 P HA -0.020 nan 4.420 nan 0.000 0.227 79 P C 0.071 177.416 177.300 0.075 0.000 1.161 79 P CA 0.771 63.935 63.100 0.107 0.000 0.788 79 P CB 0.592 32.366 31.700 0.123 0.000 0.822 80 L N 0.848 122.112 121.223 0.069 0.000 2.296 80 L HA 0.420 4.760 4.340 0.000 0.000 0.286 80 L C 0.345 177.232 176.870 0.028 0.000 1.023 80 L CA -0.325 54.538 54.840 0.039 0.000 0.812 80 L CB 1.754 43.828 42.059 0.025 0.000 1.223 80 L HN -0.050 nan 8.230 nan 0.000 0.421 81 T N -0.354 114.213 114.554 0.023 0.000 2.896 81 T HA 0.912 5.262 4.350 0.000 0.000 0.297 81 T C -0.254 174.453 174.700 0.011 0.000 1.108 81 T CA -0.602 61.504 62.100 0.010 0.000 1.004 81 T CB 2.491 71.371 68.868 0.020 0.000 1.159 81 T HN 0.726 nan 8.240 nan 0.000 0.499 82 G N 0.092 108.892 108.800 -0.000 0.000 2.706 82 G HA2 0.607 4.567 3.960 0.000 0.000 0.307 82 G HA3 0.607 4.567 3.960 0.000 0.000 0.307 82 G C -2.198 172.714 174.900 0.020 0.000 1.307 82 G CA -0.899 44.213 45.100 0.020 0.000 0.790 82 G HN 0.758 nan 8.290 nan 0.000 0.503 83 Q N -0.538 119.301 119.800 0.065 0.000 2.347 83 Q HA 0.608 4.949 4.340 0.000 0.000 0.271 83 Q C -1.357 174.771 176.000 0.214 0.000 1.064 83 Q CA -0.806 55.063 55.803 0.110 0.000 0.800 83 Q CB 2.602 31.406 28.738 0.110 0.000 1.304 83 Q HN 0.728 nan 8.270 nan 0.000 0.438 84 Y N -1.407 118.948 120.300 0.092 0.000 2.602 84 Y HA 0.884 5.434 4.550 0.000 0.000 0.342 84 Y C -0.689 175.267 175.900 0.093 0.000 1.029 84 Y CA -1.860 56.298 58.100 0.097 0.000 1.080 84 Y CB 0.577 39.099 38.460 0.104 0.000 1.284 84 Y HN 0.558 nan 8.280 nan 0.000 0.485 85 T N -0.415 114.172 114.554 0.055 0.000 2.859 85 T HA 0.503 4.853 4.350 0.000 0.000 0.281 85 T C -0.687 173.817 174.700 -0.327 0.000 1.005 85 T CA -0.371 61.662 62.100 -0.113 0.000 1.025 85 T CB 1.037 69.969 68.868 0.107 0.000 0.977 85 T HN 0.971 nan 8.240 nan 0.000 0.458 86 H N -0.708 118.317 119.070 -0.076 0.000 2.750 86 H HA 0.294 4.850 4.556 0.000 0.000 0.252 86 H C -0.223 175.046 175.328 -0.099 0.000 1.176 86 H CA -1.190 54.744 56.048 -0.189 0.000 0.987 86 H CB -1.312 28.392 29.762 -0.097 0.000 1.810 86 H HN 0.726 nan 8.280 nan 0.000 0.630 87 Y N 0.636 120.882 120.300 -0.090 0.000 2.683 87 Y HA 0.494 5.044 4.550 0.000 0.000 0.340 87 Y C 0.512 176.393 175.900 -0.032 0.000 1.245 87 Y CA -0.707 57.377 58.100 -0.027 0.000 1.485 87 Y CB 0.375 38.790 38.460 -0.074 0.000 1.328 87 Y HN 0.306 nan 8.280 nan 0.000 0.603 88 A N 4.139 127.007 122.820 0.081 0.000 2.717 88 A HA 0.821 5.142 4.320 0.000 0.000 0.262 88 A C -0.805 176.810 177.584 0.052 0.000 1.483 88 A CA -1.054 50.983 52.037 0.000 0.000 0.889 88 A CB 0.442 19.448 19.000 0.010 0.000 1.604 88 A HN 0.823 nan 8.150 nan 0.000 0.523 89 L N 0.239 121.475 121.223 0.021 0.000 2.370 89 L HA 0.364 4.704 4.340 0.000 0.000 0.266 89 L C -0.035 176.850 176.870 0.024 0.000 1.002 89 L CA -0.815 54.037 54.840 0.020 0.000 0.818 89 L CB 1.746 43.815 42.059 0.017 0.000 1.325 89 L HN 0.795 nan 8.230 nan 0.000 0.418 90 N N 2.027 120.719 118.700 -0.012 0.000 2.475 90 N HA -0.002 4.738 4.740 0.000 0.000 0.267 90 N C 0.560 176.060 175.510 -0.018 0.000 1.169 90 N CA 0.104 53.148 53.050 -0.011 0.000 0.947 90 N CB 1.368 39.837 38.487 -0.031 0.000 1.061 90 N HN 0.660 nan 8.380 nan 0.000 0.466 91 K N 3.610 123.985 120.400 -0.042 0.000 2.097 91 K HA -0.134 4.186 4.320 0.000 0.000 0.206 91 K C 1.302 177.823 176.600 -0.131 0.000 1.049 91 K CA 1.356 57.558 56.287 -0.143 0.000 0.933 91 K CB 0.236 32.482 32.500 -0.424 0.000 0.717 91 K HN 0.515 nan 8.250 nan 0.000 0.442 92 K N -0.711 119.631 120.400 -0.097 0.000 2.076 92 K HA -0.055 4.265 4.320 0.000 0.000 0.204 92 K C 2.078 178.657 176.600 -0.036 0.000 1.051 92 K CA 1.704 57.952 56.287 -0.065 0.000 0.949 92 K CB 0.111 32.579 32.500 -0.054 0.000 0.726 92 K HN 0.313 nan 8.250 nan 0.000 0.443 93 T N -3.542 110.994 114.554 -0.031 0.000 3.051 93 T HA 0.165 4.516 4.350 0.000 0.000 0.255 93 T C 1.567 176.260 174.700 -0.013 0.000 1.085 93 T CA 0.635 62.726 62.100 -0.016 0.000 1.109 93 T CB 0.471 69.331 68.868 -0.013 0.000 0.921 93 T HN 0.317 nan 8.240 nan 0.000 0.488 94 G N 1.589 110.374 108.800 -0.026 0.000 2.205 94 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 94 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 94 G C 0.097 174.989 174.900 -0.015 0.000 0.980 94 G CA 0.432 45.519 45.100 -0.022 0.000 0.632 94 G HN 0.701 nan 8.290 nan 0.000 0.533 95 K N 1.061 121.445 120.400 -0.027 0.000 2.138 95 K HA 0.445 4.765 4.320 0.000 0.000 0.251 95 K C -2.249 174.290 176.600 -0.102 0.000 1.015 95 K CA -1.724 54.534 56.287 -0.049 0.000 0.917 95 K CB 0.425 32.899 32.500 -0.044 0.000 1.021 95 K HN 0.022 nan 8.250 nan 0.000 0.485 96 P HA -0.100 nan 4.420 nan 0.000 0.267 96 P C -1.063 175.931 177.300 -0.509 0.000 1.200 96 P CA 0.322 63.215 63.100 -0.344 0.000 0.772 96 P CB 0.408 31.661 31.700 -0.745 0.000 0.855 97 D N 1.767 121.973 120.400 -0.323 0.000 2.440 97 D HA 0.126 4.766 4.640 0.000 0.000 0.239 97 D C 0.191 176.359 176.300 -0.220 0.000 1.084 97 D CA -0.519 53.329 54.000 -0.252 0.000 0.843 97 D CB 0.392 41.159 40.800 -0.054 0.000 1.097 97 D HN 0.251 nan 8.370 nan 0.000 0.531 98 Y N 1.697 122.049 120.300 0.086 0.000 2.483 98 Y HA 0.011 4.561 4.550 0.000 0.000 0.291 98 Y C 0.924 176.909 175.900 0.141 0.000 1.143 98 Y CA 0.360 58.518 58.100 0.096 0.000 1.289 98 Y CB 0.207 38.690 38.460 0.039 0.000 0.983 98 Y HN 0.145 nan 8.280 nan 0.000 0.556 99 V N 0.233 120.276 119.914 0.216 0.000 2.380 99 V HA 0.185 4.305 4.120 0.000 0.000 0.286 99 V C 0.190 176.377 176.094 0.156 0.000 1.015 99 V CA -1.021 61.404 62.300 0.208 0.000 0.834 99 V CB 1.288 33.211 31.823 0.167 0.000 1.009 99 V HN 0.034 nan 8.190 nan 0.000 0.428 100 T N 3.388 118.061 114.554 0.198 0.000 2.868 100 T HA 0.285 4.635 4.350 0.000 0.000 0.292 100 T C 0.001 174.770 174.700 0.116 0.000 1.028 100 T CA -0.358 61.824 62.100 0.137 0.000 1.059 100 T CB 0.805 69.776 68.868 0.172 0.000 0.991 100 T HN 0.920 nan 8.240 nan 0.000 0.531 101 D N 1.195 121.649 120.400 0.090 0.000 2.539 101 D HA 0.308 4.948 4.640 0.000 0.000 0.276 101 D C 1.050 177.463 176.300 0.188 0.000 1.206 101 D CA -0.581 53.498 54.000 0.132 0.000 1.081 101 D CB 0.207 41.034 40.800 0.045 0.000 1.142 101 D HN 0.403 nan 8.370 nan 0.000 0.595 102 S N -1.019 114.840 115.700 0.265 0.000 2.428 102 S HA 0.050 4.520 4.470 0.000 0.000 0.230 102 S C 1.803 176.407 174.600 0.007 0.000 1.014 102 S CA 0.774 59.117 58.200 0.239 0.000 0.957 102 S CB -0.324 63.040 63.200 0.274 0.000 0.784 102 S HN 0.625 nan 8.310 nan 0.000 0.499 103 A N 1.702 124.491 122.820 -0.051 0.000 1.854 103 A HA 0.277 4.597 4.320 0.000 0.000 0.214 103 A C 2.337 179.786 177.584 -0.226 0.000 1.192 103 A CA 1.398 53.334 52.037 -0.168 0.000 0.611 103 A CB -1.081 17.829 19.000 -0.150 0.000 0.832 103 A HN 0.484 nan 8.150 nan 0.000 0.442 104 A N 0.347 123.062 122.820 -0.174 0.000 1.969 104 A HA -0.054 4.266 4.320 0.000 0.000 0.218 104 A C 2.474 179.932 177.584 -0.211 0.000 1.169 104 A CA 2.221 54.130 52.037 -0.214 0.000 0.635 104 A CB -0.850 18.059 19.000 -0.152 0.000 0.810 104 A HN 0.877 nan 8.150 nan 0.000 0.445 105 S N 0.158 115.781 115.700 -0.128 0.000 2.371 105 S HA 0.097 4.567 4.470 0.000 0.000 0.224 105 S C 2.102 176.430 174.600 -0.454 0.000 1.029 105 S CA 1.107 59.248 58.200 -0.099 0.000 0.978 105 S CB -0.651 62.632 63.200 0.138 0.000 0.833 105 S HN 0.824 nan 8.310 nan 0.000 0.466 106 A N 1.712 124.071 122.820 -0.767 0.000 1.969 106 A HA 0.011 4.331 4.320 0.000 0.000 0.218 106 A C 2.361 179.240 177.584 -1.175 0.000 1.169 106 A CA 1.875 52.899 52.037 -1.688 0.000 0.635 106 A CB -1.545 16.915 19.000 -0.900 0.000 0.810 106 A HN 0.536 nan 8.150 nan 0.000 0.445 107 T N 0.280 114.440 114.554 -0.656 0.000 2.746 107 T HA -0.037 4.313 4.350 0.000 0.000 0.267 107 T C 2.236 176.665 174.700 -0.451 0.000 1.039 107 T CA 1.549 63.360 62.100 -0.481 0.000 1.142 107 T CB -0.417 68.234 68.868 -0.363 0.000 0.866 107 T HN 0.597 nan 8.240 nan 0.000 0.444 108 A N 1.437 124.019 122.820 -0.396 0.000 1.883 108 A HA -0.115 4.205 4.320 0.000 0.000 0.217 108 A C 2.151 179.662 177.584 -0.121 0.000 1.186 108 A CA 1.928 53.813 52.037 -0.254 0.000 0.624 108 A CB -1.101 17.791 19.000 -0.180 0.000 0.822 108 A HN 0.864 nan 8.150 nan 0.000 0.444 109 W N 0.911 122.204 121.300 -0.013 0.000 2.584 109 W HA 0.070 4.730 4.660 0.000 0.000 0.264 109 W C 1.794 178.398 176.519 0.143 0.000 1.264 109 W CA 1.142 58.545 57.345 0.097 0.000 1.306 109 W CB -0.902 28.651 29.460 0.155 0.000 1.110 109 W HN 0.333 nan 8.180 nan 0.000 0.606 110 S N -0.312 115.249 115.700 -0.233 0.000 2.501 110 S HA -0.000 4.470 4.470 0.000 0.000 0.220 110 S C 1.492 176.046 174.600 -0.077 0.000 0.997 110 S CA 1.023 59.203 58.200 -0.033 0.000 0.919 110 S CB -0.854 62.197 63.200 -0.248 0.000 0.778 110 S HN 0.385 nan 8.310 nan 0.000 0.523 111 T N -4.233 110.054 114.554 -0.445 0.000 2.969 111 T HA 0.528 4.879 4.350 0.000 0.000 0.258 111 T C 1.526 175.189 174.700 -1.729 0.000 0.962 111 T CA 0.672 62.222 62.100 -0.917 0.000 0.903 111 T CB 0.082 68.669 68.868 -0.468 0.000 1.177 111 T HN 1.177 nan 8.240 nan 0.000 0.511 112 G N 1.056 109.204 108.800 -1.086 0.000 2.143 112 G HA2 -0.173 3.787 3.960 0.000 0.000 0.249 112 G HA3 -0.173 3.787 3.960 0.000 0.000 0.249 112 G C -0.077 174.654 174.900 -0.281 0.000 0.981 112 G CA 0.028 44.751 45.100 -0.628 0.000 0.665 112 G HN 0.995 nan 8.290 nan 0.000 0.528 113 V N 0.716 120.395 119.914 -0.391 0.000 2.588 113 V HA 0.552 4.672 4.120 0.000 0.000 0.304 113 V C 0.347 176.284 176.094 -0.262 0.000 1.042 113 V CA -1.740 60.363 62.300 -0.329 0.000 0.877 113 V CB 1.920 33.412 31.823 -0.551 0.000 0.996 113 V HN 0.193 nan 8.190 nan 0.000 0.425 114 K N 1.742 122.023 120.400 -0.198 0.000 2.319 114 K HA 0.552 4.873 4.320 0.000 0.000 0.265 114 K C 0.079 176.578 176.600 -0.167 0.000 1.000 114 K CA 0.129 56.301 56.287 -0.191 0.000 0.943 114 K CB 1.451 33.855 32.500 -0.160 0.000 0.950 114 K HN 0.890 nan 8.250 nan 0.000 0.485 115 T N 0.046 114.502 114.554 -0.164 0.000 2.645 115 T HA 0.446 4.797 4.350 0.000 0.000 0.300 115 T C -1.519 173.119 174.700 -0.103 0.000 1.210 115 T CA -0.729 61.280 62.100 -0.152 0.000 1.034 115 T CB 0.324 69.027 68.868 -0.274 0.000 1.537 115 T HN 0.425 nan 8.240 nan 0.000 0.492 116 Y N 0.775 121.024 120.300 -0.085 0.000 2.354 116 Y HA 0.703 5.253 4.550 0.000 0.000 0.322 116 Y C 0.409 176.277 175.900 -0.054 0.000 1.253 116 Y CA -1.394 56.666 58.100 -0.066 0.000 1.272 116 Y CB 0.052 38.475 38.460 -0.063 0.000 1.255 116 Y HN 0.350 nan 8.280 nan 0.000 0.500 117 N N 1.155 119.911 118.700 0.093 0.000 2.412 117 N HA 0.256 4.996 4.740 0.000 0.000 0.258 117 N C 1.071 176.600 175.510 0.031 0.000 1.236 117 N CA 1.486 54.550 53.050 0.024 0.000 0.882 117 N CB 0.820 39.337 38.487 0.050 0.000 1.066 117 N HN 1.112 nan 8.380 nan 0.000 0.465 118 G N 0.003 108.762 108.800 -0.067 0.000 2.234 118 G HA2 -0.223 3.738 3.960 0.000 0.000 0.235 118 G HA3 -0.223 3.738 3.960 0.000 0.000 0.235 118 G C 0.245 175.041 174.900 -0.173 0.000 0.997 118 G CA 0.185 45.256 45.100 -0.048 0.000 0.623 118 G HN 0.910 nan 8.290 nan 0.000 0.514 119 A N 0.307 122.828 122.820 -0.498 0.000 2.388 119 A HA 0.733 5.053 4.320 0.000 0.000 0.257 119 A C 0.098 177.464 177.584 -0.363 0.000 1.095 119 A CA 0.265 51.929 52.037 -0.622 0.000 0.791 119 A CB 0.452 18.699 19.000 -1.254 0.000 1.029 119 A HN 0.922 nan 8.150 nan 0.000 0.489 120 L N 1.959 123.031 121.223 -0.252 0.000 2.372 120 L HA 0.548 4.888 4.340 0.000 0.000 0.274 120 L C 1.071 177.819 176.870 -0.204 0.000 0.988 120 L CA 0.230 54.929 54.840 -0.235 0.000 0.833 120 L CB 1.714 43.652 42.059 -0.201 0.000 1.236 120 L HN 1.233 nan 8.230 nan 0.000 0.410 121 G N 2.835 111.506 108.800 -0.215 0.000 2.148 121 G HA2 -0.211 3.749 3.960 0.000 0.000 0.254 121 G HA3 -0.211 3.749 3.960 0.000 0.000 0.254 121 G C -0.137 174.842 174.900 0.133 0.000 0.981 121 G CA 0.342 45.379 45.100 -0.104 0.000 0.670 121 G HN 0.728 nan 8.290 nan 0.000 0.528 122 V N -2.644 117.278 119.914 0.013 0.000 3.114 122 V HA 0.873 4.994 4.120 0.000 0.000 0.308 122 V C -0.015 176.100 176.094 0.034 0.000 1.168 122 V CA -0.432 61.919 62.300 0.085 0.000 1.015 122 V CB 2.114 33.980 31.823 0.072 0.000 1.050 122 V HN 0.419 nan 8.190 nan 0.000 0.433 123 D N 2.056 122.545 120.400 0.149 0.000 2.507 123 D HA 0.300 4.940 4.640 0.000 0.000 0.280 123 D C 1.361 177.723 176.300 0.105 0.000 1.219 123 D CA -0.177 53.864 54.000 0.069 0.000 1.085 123 D CB 0.584 41.459 40.800 0.124 0.000 1.134 123 D HN 0.830 nan 8.370 nan 0.000 0.583 124 I N -2.982 117.589 120.570 0.003 0.000 2.756 124 I HA -0.086 4.085 4.170 0.000 0.000 0.262 124 I C 0.743 176.778 176.117 -0.138 0.000 1.225 124 I CA 0.838 62.151 61.300 0.021 0.000 1.472 124 I CB -0.525 37.374 38.000 -0.169 0.000 1.094 124 I HN 0.210 nan 8.210 nan 0.000 0.454 125 H N 2.050 121.194 119.070 0.123 0.000 2.524 125 H HA 0.234 4.791 4.556 0.000 0.000 0.280 125 H C 0.143 175.519 175.328 0.080 0.000 1.018 125 H CA 0.196 56.287 56.048 0.071 0.000 1.165 125 H CB -0.143 29.650 29.762 0.052 0.000 1.411 125 H HN 0.543 nan 8.280 nan 0.000 0.569 126 E N 0.277 120.602 120.200 0.208 0.000 2.971 126 E HA -0.214 4.136 4.350 0.000 0.000 0.278 126 E C 0.354 177.019 176.600 0.109 0.000 1.009 126 E CA 0.445 56.951 56.400 0.177 0.000 0.862 126 E CB -0.977 28.807 29.700 0.140 0.000 1.436 126 E HN 0.419 nan 8.360 nan 0.000 0.434 127 K N 1.833 122.299 120.400 0.110 0.000 2.276 127 K HA 0.115 4.435 4.320 0.000 0.000 0.283 127 K C -0.326 176.219 176.600 -0.092 0.000 1.044 127 K CA -0.490 55.791 56.287 -0.009 0.000 0.944 127 K CB 0.703 33.184 32.500 -0.032 0.000 1.012 127 K HN -0.152 nan 8.250 nan 0.000 0.472 128 D N 2.909 123.206 120.400 -0.173 0.000 2.382 128 D HA 0.109 4.749 4.640 0.000 0.000 0.245 128 D C -0.337 175.698 176.300 -0.441 0.000 1.120 128 D CA 0.424 54.297 54.000 -0.211 0.000 0.890 128 D CB 0.502 41.081 40.800 -0.369 0.000 1.201 128 D HN 0.428 nan 8.370 nan 0.000 0.433 129 H N 0.900 119.932 119.070 -0.064 0.000 2.600 129 H HA 0.318 4.874 4.556 0.000 0.000 0.357 129 H C -2.230 173.084 175.328 -0.022 0.000 1.106 129 H CA -1.679 54.323 56.048 -0.077 0.000 1.193 129 H CB 1.802 31.495 29.762 -0.115 0.000 1.594 129 H HN 0.070 nan 8.280 nan 0.000 0.526 130 P HA -0.037 nan 4.420 nan 0.000 0.267 130 P C 0.224 177.593 177.300 0.116 0.000 1.200 130 P CA 0.076 63.229 63.100 0.088 0.000 0.772 130 P CB 0.626 32.361 31.700 0.059 0.000 0.855 131 T N -0.520 114.112 114.554 0.130 0.000 2.912 131 T HA 0.261 4.611 4.350 0.000 0.000 0.280 131 T C 1.089 175.841 174.700 0.086 0.000 0.989 131 T CA -0.576 61.569 62.100 0.075 0.000 0.995 131 T CB 0.449 69.316 68.868 -0.000 0.000 1.077 131 T HN 0.153 nan 8.240 nan 0.000 0.531 132 I N 0.931 121.547 120.570 0.077 0.000 2.335 132 I HA -0.031 4.140 4.170 0.000 0.000 0.251 132 I C 2.036 177.912 176.117 -0.401 0.000 1.129 132 I CA 1.188 62.374 61.300 -0.190 0.000 1.402 132 I CB -0.615 37.183 38.000 -0.336 0.000 1.069 132 I HN 0.784 nan 8.210 nan 0.000 0.424 133 L N -0.025 121.000 121.223 -0.330 0.000 2.044 133 L HA -0.188 4.152 4.340 0.000 0.000 0.205 133 L C 2.372 179.225 176.870 -0.027 0.000 1.075 133 L CA 1.566 56.310 54.840 -0.161 0.000 0.747 133 L CB -0.478 41.614 42.059 0.055 0.000 0.903 133 L HN 0.231 nan 8.230 nan 0.000 0.435 134 E N -0.416 119.787 120.200 0.004 0.000 2.110 134 E HA -0.264 4.087 4.350 0.000 0.000 0.193 134 E C 2.159 178.769 176.600 0.018 0.000 0.988 134 E CA 1.768 58.191 56.400 0.037 0.000 0.804 134 E CB -0.193 29.549 29.700 0.072 0.000 0.745 134 E HN 0.547 nan 8.360 nan 0.000 0.458 135 M N 0.410 120.008 119.600 -0.004 0.000 2.132 135 M HA -0.125 4.355 4.480 0.000 0.000 0.263 135 M C 2.470 178.755 176.300 -0.026 0.000 1.065 135 M CA 1.415 56.707 55.300 -0.014 0.000 1.122 135 M CB -0.178 32.405 32.600 -0.028 0.000 1.365 135 M HN 0.137 nan 8.290 nan 0.000 0.411 136 A N 0.690 123.480 122.820 -0.051 0.000 1.883 136 A HA -0.240 4.080 4.320 0.000 0.000 0.217 136 A C 2.127 179.736 177.584 0.042 0.000 1.186 136 A CA 2.229 54.266 52.037 -0.001 0.000 0.624 136 A CB -0.728 18.294 19.000 0.037 0.000 0.822 136 A HN 0.474 nan 8.150 nan 0.000 0.444 137 K N -0.291 120.140 120.400 0.051 0.000 2.057 137 K HA -0.062 4.258 4.320 0.000 0.000 0.207 137 K C 2.036 178.660 176.600 0.039 0.000 1.049 137 K CA 1.376 57.698 56.287 0.057 0.000 0.931 137 K CB -0.364 32.172 32.500 0.060 0.000 0.714 137 K HN 0.341 nan 8.250 nan 0.000 0.440 138 A N 0.730 123.566 122.820 0.028 0.000 1.972 138 A HA -0.014 4.306 4.320 0.000 0.000 0.219 138 A C 2.134 179.730 177.584 0.019 0.000 1.169 138 A CA 1.595 53.645 52.037 0.022 0.000 0.635 138 A CB -0.602 18.409 19.000 0.017 0.000 0.810 138 A HN 0.462 nan 8.150 nan 0.000 0.446 139 A N -1.791 121.039 122.820 0.017 0.000 2.259 139 A HA 0.424 4.745 4.320 0.000 0.000 0.208 139 A C 1.686 179.286 177.584 0.026 0.000 1.201 139 A CA 1.111 53.157 52.037 0.016 0.000 0.824 139 A CB -0.975 18.028 19.000 0.006 0.000 0.838 139 A HN 1.838 nan 8.150 nan 0.000 0.485 140 G N -1.291 107.530 108.800 0.034 0.000 2.176 140 G HA2 -0.201 3.759 3.960 0.000 0.000 0.253 140 G HA3 -0.201 3.759 3.960 0.000 0.000 0.253 140 G C 0.112 175.047 174.900 0.059 0.000 0.979 140 G CA 0.214 45.339 45.100 0.041 0.000 0.641 140 G HN 0.429 nan 8.290 nan 0.000 0.530 141 L N 0.700 121.966 121.223 0.073 0.000 2.418 141 L HA 0.658 4.998 4.340 0.000 0.000 0.265 141 L C 1.202 178.155 176.870 0.138 0.000 1.143 141 L CA -0.248 54.659 54.840 0.112 0.000 0.809 141 L CB 0.985 43.119 42.059 0.125 0.000 1.124 141 L HN 0.308 nan 8.230 nan 0.000 0.456 142 A N 1.443 124.372 122.820 0.181 0.000 2.351 142 A HA 0.601 4.921 4.320 0.000 0.000 0.257 142 A C 0.092 177.810 177.584 0.224 0.000 1.087 142 A CA -0.214 51.920 52.037 0.161 0.000 0.798 142 A CB 0.458 19.536 19.000 0.131 0.000 1.033 142 A HN 0.764 nan 8.150 nan 0.000 0.488 143 T N -0.991 113.664 114.554 0.168 0.000 2.886 143 T HA 0.724 5.075 4.350 0.000 0.000 0.292 143 T C -0.232 174.547 174.700 0.131 0.000 1.012 143 T CA -0.014 62.219 62.100 0.223 0.000 0.982 143 T CB 1.721 70.727 68.868 0.229 0.000 1.018 143 T HN 1.433 nan 8.240 nan 0.000 0.451 144 G N 1.026 109.898 108.800 0.120 0.000 2.571 144 G HA2 0.607 4.567 3.960 0.000 0.000 0.304 144 G HA3 0.607 4.567 3.960 0.000 0.000 0.304 144 G C -1.566 173.373 174.900 0.066 0.000 1.314 144 G CA -0.848 44.271 45.100 0.033 0.000 0.975 144 G HN 0.777 nan 8.290 nan 0.000 0.485 145 N N 0.537 119.275 118.700 0.063 0.000 2.558 145 N HA 0.471 5.211 4.740 0.000 0.000 0.285 145 N C -1.460 174.086 175.510 0.060 0.000 1.112 145 N CA -0.276 52.827 53.050 0.089 0.000 0.857 145 N CB 2.028 40.585 38.487 0.116 0.000 1.376 145 N HN 0.281 nan 8.380 nan 0.000 0.526 146 V N 1.472 121.414 119.914 0.046 0.000 2.656 146 V HA 0.781 4.901 4.120 0.000 0.000 0.307 146 V C -0.345 175.783 176.094 0.057 0.000 1.051 146 V CA -0.592 61.734 62.300 0.044 0.000 0.893 146 V CB 1.629 33.454 31.823 0.004 0.000 0.999 146 V HN 0.677 nan 8.190 nan 0.000 0.426 147 S N 1.691 117.435 115.700 0.073 0.000 2.550 147 S HA 0.442 4.912 4.470 0.000 0.000 0.270 147 S C 0.636 175.280 174.600 0.074 0.000 1.145 147 S CA 0.225 58.472 58.200 0.079 0.000 0.852 147 S CB 2.189 65.457 63.200 0.113 0.000 1.119 147 S HN 0.993 nan 8.310 nan 0.000 0.465 148 T N 0.692 115.279 114.554 0.056 0.000 3.129 148 T HA 0.504 4.854 4.350 0.000 0.000 0.251 148 T C 0.781 175.512 174.700 0.051 0.000 1.117 148 T CA 0.414 62.545 62.100 0.052 0.000 1.034 148 T CB -0.110 68.778 68.868 0.034 0.000 0.968 148 T HN 0.803 nan 8.240 nan 0.000 0.526 149 A N 2.160 125.005 122.820 0.042 0.000 2.242 149 A HA 0.538 4.858 4.320 0.000 0.000 0.304 149 A C 0.415 178.013 177.584 0.024 0.000 1.100 149 A CA -0.961 51.068 52.037 -0.014 0.000 0.860 149 A CB 0.392 19.343 19.000 -0.082 0.000 1.168 149 A HN 0.621 nan 8.150 nan 0.000 0.503 150 E N 0.192 120.393 120.200 0.001 0.000 2.414 150 E HA 0.058 4.408 4.350 0.000 0.000 0.263 150 E C -0.114 176.497 176.600 0.018 0.000 1.000 150 E CA -0.250 56.161 56.400 0.019 0.000 0.914 150 E CB 0.284 30.003 29.700 0.031 0.000 0.948 150 E HN 0.523 nan 8.360 nan 0.000 0.444 151 L N 1.767 122.994 121.223 0.007 0.000 2.353 151 L HA -0.219 4.121 4.340 0.000 0.000 0.220 151 L C 2.005 178.801 176.870 -0.123 0.000 1.133 151 L CA 1.114 55.950 54.840 -0.007 0.000 0.798 151 L CB -0.363 41.716 42.059 0.033 0.000 0.922 151 L HN 0.542 nan 8.230 nan 0.000 0.445 152 Q N -1.735 117.880 119.800 -0.308 0.000 2.432 152 Q HA -0.039 4.302 4.340 0.000 0.000 0.205 152 Q C 0.588 176.229 176.000 -0.598 0.000 0.945 152 Q CA 0.186 55.593 55.803 -0.661 0.000 0.924 152 Q CB -0.289 27.626 28.738 -1.372 0.000 1.016 152 Q HN 0.411 nan 8.270 nan 0.000 0.503 153 H N -0.295 118.578 119.070 -0.330 0.000 2.871 153 H HA 0.175 4.731 4.556 0.000 0.000 0.355 153 H C 1.182 176.485 175.328 -0.041 0.000 1.092 153 H CA 0.398 56.401 56.048 -0.074 0.000 1.420 153 H CB 0.782 30.549 29.762 0.008 0.000 1.400 153 H HN 0.103 nan 8.280 nan 0.000 0.604 154 A N 3.262 125.602 122.820 -0.799 0.000 1.927 154 A HA -0.262 4.059 4.320 0.000 0.000 0.220 154 A C 2.329 179.685 177.584 -0.379 0.000 1.185 154 A CA 2.417 54.156 52.037 -0.497 0.000 0.639 154 A CB -1.283 17.493 19.000 -0.373 0.000 0.820 154 A HN 0.871 nan 8.150 nan 0.000 0.451 155 T N 0.333 114.657 114.554 -0.382 0.000 2.674 155 T HA -0.083 4.267 4.350 0.000 0.000 0.265 155 T C -0.158 174.582 174.700 0.066 0.000 1.039 155 T CA 1.671 63.776 62.100 0.008 0.000 1.150 155 T CB -1.187 67.836 68.868 0.258 0.000 0.864 155 T HN 0.543 nan 8.240 nan 0.000 0.427 156 P HA 0.183 nan 4.420 nan 0.000 0.221 156 P C 1.392 178.684 177.300 -0.013 0.000 1.155 156 P CA 0.959 64.101 63.100 0.072 0.000 0.812 156 P CB -0.121 31.626 31.700 0.078 0.000 0.801 157 A N 0.951 123.714 122.820 -0.096 0.000 1.969 157 A HA 0.025 4.345 4.320 0.000 0.000 0.218 157 A C 2.443 179.923 177.584 -0.173 0.000 1.169 157 A CA 1.677 53.627 52.037 -0.144 0.000 0.635 157 A CB -1.478 17.403 19.000 -0.199 0.000 0.810 157 A HN 0.197 nan 8.150 nan 0.000 0.445 158 A N -0.273 122.430 122.820 -0.196 0.000 2.076 158 A HA -0.034 4.286 4.320 0.000 0.000 0.220 158 A C 1.977 179.423 177.584 -0.231 0.000 1.160 158 A CA 1.360 53.239 52.037 -0.263 0.000 0.653 158 A CB -0.524 18.269 19.000 -0.346 0.000 0.801 158 A HN 0.496 nan 8.150 nan 0.000 0.455 159 L N -0.726 120.429 121.223 -0.113 0.000 2.395 159 L HA -0.034 4.306 4.340 0.000 0.000 0.218 159 L C 1.634 178.460 176.870 -0.074 0.000 1.130 159 L CA 1.035 55.848 54.840 -0.046 0.000 0.826 159 L CB 0.120 42.239 42.059 0.100 0.000 0.941 159 L HN 0.450 nan 8.230 nan 0.000 0.451 160 V N -5.453 114.387 119.914 -0.124 0.000 3.382 160 V HA 0.579 4.699 4.120 0.000 0.000 0.296 160 V C 0.299 176.292 176.094 -0.168 0.000 1.529 160 V CA -0.104 62.138 62.300 -0.096 0.000 1.048 160 V CB 0.182 31.993 31.823 -0.021 0.000 0.878 160 V HN 0.074 nan 8.190 nan 0.000 0.442 161 A N 0.064 122.687 122.820 -0.328 0.000 2.475 161 A HA 0.852 5.173 4.320 0.000 0.000 0.301 161 A C -1.120 176.158 177.584 -0.510 0.000 1.059 161 A CA -0.450 51.419 52.037 -0.280 0.000 0.710 161 A CB 1.196 20.093 19.000 -0.173 0.000 1.288 161 A HN 0.482 nan 8.150 nan 0.000 0.408 162 H N 1.721 120.758 119.070 -0.054 0.000 2.887 162 H HA 0.504 5.061 4.556 0.000 0.000 0.300 162 H C -0.733 174.570 175.328 -0.041 0.000 1.038 162 H CA -0.253 55.762 56.048 -0.055 0.000 1.352 162 H CB 1.192 30.926 29.762 -0.047 0.000 1.473 162 H HN 0.721 nan 8.280 nan 0.000 0.503 163 V N 0.072 119.992 119.914 0.011 0.000 3.078 163 V HA 0.387 4.507 4.120 0.000 0.000 0.311 163 V C 1.147 177.254 176.094 0.021 0.000 1.138 163 V CA -0.789 61.523 62.300 0.020 0.000 1.007 163 V CB 1.887 33.711 31.823 0.002 0.000 1.045 163 V HN 0.646 nan 8.190 nan 0.000 0.432 164 T N -1.823 112.769 114.554 0.063 0.000 3.113 164 T HA 0.220 4.570 4.350 0.000 0.000 0.256 164 T C 0.713 175.499 174.700 0.144 0.000 1.131 164 T CA 0.834 63.018 62.100 0.139 0.000 1.074 164 T CB -0.130 68.827 68.868 0.148 0.000 0.944 164 T HN 1.277 nan 8.240 nan 0.000 0.516 165 S N 0.697 116.436 115.700 0.065 0.000 2.572 165 S HA 0.367 4.838 4.470 0.000 0.000 0.274 165 S C 0.836 175.451 174.600 0.024 0.000 1.150 165 S CA -1.031 57.202 58.200 0.054 0.000 0.944 165 S CB 1.419 64.653 63.200 0.057 0.000 1.071 165 S HN 0.477 nan 8.310 nan 0.000 0.479 166 R N 3.346 123.851 120.500 0.008 0.000 2.293 166 R HA 0.044 4.384 4.340 0.000 0.000 0.219 166 R C 1.011 177.380 176.300 0.116 0.000 1.091 166 R CA 1.067 57.184 56.100 0.027 0.000 1.004 166 R CB -0.348 29.953 30.300 0.001 0.000 0.865 166 R HN 0.484 nan 8.270 nan 0.000 0.469 167 K N 0.402 120.837 120.400 0.059 0.000 2.432 167 K HA 0.050 4.371 4.320 0.000 0.000 0.196 167 K C 0.270 176.904 176.600 0.056 0.000 1.038 167 K CA 0.397 56.686 56.287 0.003 0.000 0.986 167 K CB 0.177 32.643 32.500 -0.057 0.000 0.782 167 K HN 0.169 nan 8.250 nan 0.000 0.485 168 c N 2.486 121.150 118.600 0.107 0.000 3.506 168 c HA 0.076 4.646 4.570 0.000 0.000 0.578 168 c C 1.371 175.554 174.090 0.155 0.000 1.153 168 c CA -0.697 55.686 56.329 0.090 0.000 1.248 168 c CB -2.341 40.194 42.510 0.042 0.000 1.532 168 c HN 0.364 nan 8.230 nan 0.000 0.646 169 Y N 1.608 121.865 120.300 -0.071 0.000 2.128 169 Y HA 0.063 4.613 4.550 0.000 0.000 0.284 169 Y C 1.862 177.683 175.900 -0.132 0.000 1.154 169 Y CA 1.558 59.600 58.100 -0.095 0.000 1.149 169 Y CB -0.652 37.758 38.460 -0.083 0.000 0.976 169 Y HN 0.516 nan 8.280 nan 0.000 0.505 170 G N -3.037 105.804 108.800 0.069 0.000 3.022 170 G HA2 0.374 4.334 3.960 0.000 0.000 0.284 170 G HA3 0.374 4.334 3.960 0.000 0.000 0.284 170 G C -2.183 172.704 174.900 -0.022 0.000 1.375 170 G CA -1.031 44.049 45.100 -0.035 0.000 0.902 170 G HN -0.242 nan 8.290 nan 0.000 0.538 171 P HA -0.152 nan 4.420 nan 0.000 0.216 171 P C 2.197 179.492 177.300 -0.010 0.000 1.153 171 P CA 2.305 65.395 63.100 -0.017 0.000 0.858 171 P CB 0.260 31.951 31.700 -0.014 0.000 0.789 172 S N -0.981 114.712 115.700 -0.012 0.000 2.355 172 S HA -0.132 4.338 4.470 0.000 0.000 0.222 172 S C 1.988 176.578 174.600 -0.015 0.000 1.031 172 S CA 1.399 59.591 58.200 -0.013 0.000 0.993 172 S CB -1.058 62.133 63.200 -0.015 0.000 0.859 172 S HN 0.071 nan 8.310 nan 0.000 0.453 173 A N 0.299 123.109 122.820 -0.017 0.000 2.014 173 A HA 0.043 4.363 4.320 0.000 0.000 0.218 173 A C 2.295 179.874 177.584 -0.010 0.000 1.163 173 A CA 1.870 53.893 52.037 -0.024 0.000 0.652 173 A CB -1.238 17.737 19.000 -0.041 0.000 0.808 173 A HN 0.596 nan 8.150 nan 0.000 0.449 174 T N -0.101 114.453 114.554 -0.000 0.000 2.777 174 T HA -0.090 4.261 4.350 0.000 0.000 0.266 174 T C 2.253 176.953 174.700 0.001 0.000 1.040 174 T CA 1.609 63.712 62.100 0.005 0.000 1.141 174 T CB -0.277 68.593 68.868 0.004 0.000 0.868 174 T HN 0.462 nan 8.240 nan 0.000 0.444 175 S N 1.037 116.735 115.700 -0.002 0.000 2.370 175 S HA -0.155 4.316 4.470 0.000 0.000 0.226 175 S C 2.127 176.724 174.600 -0.005 0.000 1.033 175 S CA 1.496 59.694 58.200 -0.003 0.000 1.011 175 S CB -0.263 62.935 63.200 -0.004 0.000 0.852 175 S HN 0.536 nan 8.310 nan 0.000 0.457 176 E N 1.173 121.368 120.200 -0.009 0.000 2.051 176 E HA -0.021 4.329 4.350 0.000 0.000 0.189 176 E C 1.677 178.271 176.600 -0.010 0.000 0.979 176 E CA 1.300 57.693 56.400 -0.012 0.000 0.803 176 E CB 0.036 29.724 29.700 -0.019 0.000 0.761 176 E HN 0.406 nan 8.360 nan 0.000 0.451 177 K N -1.629 118.766 120.400 -0.008 0.000 2.354 177 K HA 0.255 4.575 4.320 0.000 0.000 0.194 177 K C -0.068 176.536 176.600 0.007 0.000 1.045 177 K CA 0.367 56.652 56.287 -0.004 0.000 1.026 177 K CB 0.884 33.380 32.500 -0.008 0.000 0.866 177 K HN 0.040 nan 8.250 nan 0.000 0.530 178 c N 2.547 121.153 118.600 0.010 0.000 3.401 178 c HA 0.233 4.803 4.570 0.000 0.000 0.204 178 c C -1.611 172.486 174.090 0.012 0.000 1.522 178 c CA -1.374 54.965 56.329 0.017 0.000 1.409 178 c CB 0.374 42.898 42.510 0.024 0.000 1.967 178 c HN 0.244 nan 8.230 nan 0.000 0.496 179 P HA -0.168 nan 4.420 nan 0.000 0.217 179 P C 1.671 178.975 177.300 0.007 0.000 1.151 179 P CA 2.143 65.246 63.100 0.005 0.000 0.849 179 P CB 0.156 31.856 31.700 0.001 0.000 0.787 180 G N -0.523 108.283 108.800 0.010 0.000 2.470 180 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 180 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 180 G C 1.295 176.204 174.900 0.014 0.000 1.121 180 G CA 0.718 45.825 45.100 0.012 0.000 0.766 180 G HN 0.385 nan 8.290 nan 0.000 0.553 181 N N 0.046 118.756 118.700 0.017 0.000 2.282 181 N HA 0.338 5.078 4.740 0.000 0.000 0.185 181 N C 0.927 176.446 175.510 0.015 0.000 1.099 181 N CA -0.008 53.054 53.050 0.019 0.000 0.878 181 N CB 0.461 38.962 38.487 0.024 0.000 0.993 181 N HN 0.283 nan 8.380 nan 0.000 0.481 182 A N 0.836 123.663 122.820 0.012 0.000 2.546 182 A HA 0.011 4.331 4.320 0.000 0.000 0.243 182 A C 1.235 178.826 177.584 0.012 0.000 1.063 182 A CA -0.177 51.866 52.037 0.010 0.000 0.757 182 A CB 0.142 19.145 19.000 0.006 0.000 0.991 182 A HN 0.261 nan 8.150 nan 0.000 0.503 183 L N 1.804 123.037 121.223 0.016 0.000 2.079 183 L HA -0.172 4.168 4.340 0.000 0.000 0.210 183 L C 2.638 179.518 176.870 0.017 0.000 1.081 183 L CA 2.559 57.413 54.840 0.023 0.000 0.752 183 L CB -0.412 41.669 42.059 0.036 0.000 0.896 183 L HN 0.897 nan 8.230 nan 0.000 0.433 184 E N -0.503 119.704 120.200 0.012 0.000 2.347 184 E HA -0.218 4.133 4.350 0.000 0.000 0.196 184 E C 1.273 177.875 176.600 0.004 0.000 1.008 184 E CA 0.975 57.380 56.400 0.007 0.000 0.852 184 E CB -0.270 29.434 29.700 0.006 0.000 0.783 184 E HN 0.513 nan 8.360 nan 0.000 0.505 185 K N 0.019 120.422 120.400 0.005 0.000 2.397 185 K HA 0.200 4.520 4.320 0.000 0.000 0.202 185 K C 0.597 177.199 176.600 0.003 0.000 1.022 185 K CA 0.374 56.662 56.287 0.002 0.000 1.141 185 K CB 0.698 33.200 32.500 0.002 0.000 0.857 185 K HN 0.303 nan 8.250 nan 0.000 0.514 186 G N 0.933 109.735 108.800 0.004 0.000 2.175 186 G HA2 -0.230 3.731 3.960 0.000 0.000 0.244 186 G HA3 -0.230 3.731 3.960 0.000 0.000 0.244 186 G C 0.443 175.347 174.900 0.006 0.000 0.982 186 G CA -0.181 44.921 45.100 0.004 0.000 0.641 186 G HN 0.494 nan 8.290 nan 0.000 0.527 187 G N -0.628 108.178 108.800 0.010 0.000 2.563 187 G HA2 0.530 4.490 3.960 0.000 0.000 0.283 187 G HA3 0.530 4.490 3.960 0.000 0.000 0.283 187 G C 0.827 175.739 174.900 0.020 0.000 1.309 187 G CA 0.165 45.272 45.100 0.013 0.000 1.022 187 G HN 0.294 nan 8.290 nan 0.000 0.501 188 K N -0.336 120.078 120.400 0.023 0.000 2.432 188 K HA 0.283 4.603 4.320 0.000 0.000 0.196 188 K C 1.161 177.782 176.600 0.036 0.000 1.038 188 K CA 0.705 57.012 56.287 0.033 0.000 0.986 188 K CB 0.027 32.550 32.500 0.039 0.000 0.782 188 K HN 0.925 nan 8.250 nan 0.000 0.485 189 G N 1.035 109.850 108.800 0.026 0.000 2.566 189 G HA2 -0.216 3.744 3.960 0.000 0.000 0.599 189 G HA3 -0.216 3.744 3.960 0.000 0.000 0.599 189 G C -0.254 174.646 174.900 -0.000 0.000 1.292 189 G CA -0.479 44.631 45.100 0.015 0.000 0.922 189 G HN 0.212 nan 8.290 nan 0.000 0.514 190 S N -0.972 114.716 115.700 -0.019 0.000 2.617 190 S HA 0.507 4.978 4.470 0.000 0.000 0.255 190 S C 1.846 176.408 174.600 -0.064 0.000 1.318 190 S CA 0.199 58.378 58.200 -0.035 0.000 0.978 190 S CB 0.738 63.908 63.200 -0.050 0.000 0.961 190 S HN 0.940 nan 8.310 nan 0.000 0.582 191 I N 0.804 121.326 120.570 -0.080 0.000 2.163 191 I HA -0.205 3.965 4.170 0.000 0.000 0.243 191 I C 2.738 178.747 176.117 -0.181 0.000 1.085 191 I CA 1.747 62.970 61.300 -0.129 0.000 1.347 191 I CB -0.913 36.988 38.000 -0.165 0.000 1.044 191 I HN 0.742 nan 8.210 nan 0.000 0.408 192 T N -0.159 114.243 114.554 -0.252 0.000 2.746 192 T HA -0.177 4.173 4.350 0.000 0.000 0.267 192 T C 1.739 176.268 174.700 -0.286 0.000 1.039 192 T CA 1.305 63.169 62.100 -0.392 0.000 1.142 192 T CB -0.237 68.231 68.868 -0.667 0.000 0.866 192 T HN 0.393 nan 8.240 nan 0.000 0.444 193 E N 0.971 121.054 120.200 -0.195 0.000 2.077 193 E HA -0.147 4.203 4.350 0.000 0.000 0.193 193 E C 2.531 179.090 176.600 -0.067 0.000 0.989 193 E CA 0.984 57.314 56.400 -0.116 0.000 0.800 193 E CB -0.086 29.582 29.700 -0.054 0.000 0.746 193 E HN 0.550 nan 8.360 nan 0.000 0.452 194 Q N 0.385 120.154 119.800 -0.053 0.000 2.119 194 Q HA -0.122 4.218 4.340 0.000 0.000 0.201 194 Q C 2.420 178.410 176.000 -0.016 0.000 0.972 194 Q CA 0.741 56.538 55.803 -0.010 0.000 0.847 194 Q CB -0.101 28.638 28.738 0.002 0.000 0.903 194 Q HN 0.319 nan 8.270 nan 0.000 0.433 195 L N 0.574 121.763 121.223 -0.057 0.000 2.042 195 L HA -0.206 4.134 4.340 0.000 0.000 0.210 195 L C 2.081 178.953 176.870 0.002 0.000 1.076 195 L CA 1.174 55.994 54.840 -0.033 0.000 0.749 195 L CB -0.149 41.871 42.059 -0.064 0.000 0.893 195 L HN 0.231 nan 8.230 nan 0.000 0.432 196 L N 0.030 121.224 121.223 -0.049 0.000 2.083 196 L HA -0.226 4.115 4.340 0.000 0.000 0.209 196 L C 2.343 179.265 176.870 0.088 0.000 1.083 196 L CA 1.100 55.917 54.840 -0.037 0.000 0.752 196 L CB -0.746 41.223 42.059 -0.149 0.000 0.899 196 L HN 0.427 nan 8.230 nan 0.000 0.433 197 N N 0.249 118.977 118.700 0.047 0.000 2.142 197 N HA -0.120 4.620 4.740 0.000 0.000 0.186 197 N C 1.905 177.468 175.510 0.089 0.000 1.023 197 N CA 1.433 54.527 53.050 0.073 0.000 0.852 197 N CB -0.270 38.259 38.487 0.070 0.000 0.998 197 N HN 0.278 nan 8.380 nan 0.000 0.424 198 A N 0.886 123.758 122.820 0.086 0.000 1.940 198 A HA -0.122 4.198 4.320 0.000 0.000 0.219 198 A C 1.091 178.734 177.584 0.099 0.000 1.176 198 A CA 0.995 53.084 52.037 0.087 0.000 0.631 198 A CB -0.509 18.535 19.000 0.073 0.000 0.814 198 A HN 0.418 nan 8.150 nan 0.000 0.446 199 R N -1.713 118.878 120.500 0.151 0.000 3.205 199 R HA -0.171 4.169 4.340 0.000 0.000 0.249 199 R C 0.175 176.532 176.300 0.095 0.000 0.937 199 R CA 0.100 56.289 56.100 0.149 0.000 0.641 199 R CB -1.983 28.337 30.300 0.034 0.000 1.114 199 R HN 0.888 nan 8.270 nan 0.000 0.451 200 A N 0.697 123.595 122.820 0.129 0.000 2.406 200 A HA 0.063 4.383 4.320 0.000 0.000 0.243 200 A C 1.094 178.727 177.584 0.081 0.000 1.082 200 A CA 0.181 52.283 52.037 0.107 0.000 0.786 200 A CB 0.269 19.343 19.000 0.123 0.000 1.029 200 A HN 0.543 nan 8.150 nan 0.000 0.495 201 D N -0.361 120.072 120.400 0.054 0.000 2.144 201 D HA -0.023 4.617 4.640 0.000 0.000 0.200 201 D C 0.073 176.384 176.300 0.018 0.000 0.978 201 D CA 1.573 55.582 54.000 0.015 0.000 0.833 201 D CB 0.031 40.833 40.800 0.004 0.000 0.961 201 D HN 0.203 nan 8.370 nan 0.000 0.470 202 V N 0.707 120.638 119.914 0.027 0.000 2.525 202 V HA 0.285 4.405 4.120 0.000 0.000 0.299 202 V C -0.408 175.712 176.094 0.043 0.000 1.034 202 V CA -0.505 61.807 62.300 0.019 0.000 0.863 202 V CB 2.238 34.041 31.823 -0.034 0.000 0.999 202 V HN -0.134 nan 8.190 nan 0.000 0.423 203 T N 6.672 121.257 114.554 0.052 0.000 2.881 203 T HA 0.731 5.081 4.350 0.000 0.000 0.291 203 T C -0.768 173.947 174.700 0.026 0.000 0.990 203 T CA -0.348 61.779 62.100 0.045 0.000 0.976 203 T CB 0.974 69.870 68.868 0.047 0.000 0.970 203 T HN 0.392 nan 8.240 nan 0.000 0.438 204 L N 2.607 123.868 121.223 0.063 0.000 2.438 204 L HA 0.878 5.218 4.340 0.000 0.000 0.270 204 L C 0.451 177.423 176.870 0.170 0.000 0.972 204 L CA -0.637 54.294 54.840 0.151 0.000 0.831 204 L CB 2.076 44.281 42.059 0.244 0.000 1.273 204 L HN 0.918 nan 8.230 nan 0.000 0.405 205 G N 1.331 110.243 108.800 0.186 0.000 2.399 205 G HA2 0.467 4.427 3.960 0.000 0.000 0.256 205 G HA3 0.467 4.427 3.960 0.000 0.000 0.256 205 G C -0.875 174.104 174.900 0.132 0.000 1.236 205 G CA 0.058 45.273 45.100 0.192 0.000 0.914 205 G HN 0.784 nan 8.290 nan 0.000 0.482 206 G N -2.063 106.789 108.800 0.086 0.000 2.641 206 G HA2 0.619 4.580 3.960 0.000 0.000 0.239 206 G HA3 0.619 4.580 3.960 0.000 0.000 0.239 206 G C 1.053 175.967 174.900 0.023 0.000 1.402 206 G CA 0.576 45.705 45.100 0.049 0.000 1.046 206 G HN 2.370 nan 8.290 nan 0.000 0.565 207 G N -2.094 106.728 108.800 0.036 0.000 2.142 207 G HA2 0.144 4.104 3.960 0.000 0.000 0.225 207 G HA3 0.144 4.104 3.960 0.000 0.000 0.225 207 G C 1.099 176.096 174.900 0.163 0.000 1.015 207 G CA 0.991 46.140 45.100 0.081 0.000 0.716 207 G HN 1.580 nan 8.290 nan 0.000 0.508 208 A N -0.127 122.736 122.820 0.071 0.000 2.015 208 A HA 0.117 4.437 4.320 0.000 0.000 0.219 208 A C 2.131 179.819 177.584 0.172 0.000 1.163 208 A CA 2.332 54.410 52.037 0.069 0.000 0.646 208 A CB -0.307 18.658 19.000 -0.059 0.000 0.806 208 A HN 0.671 nan 8.150 nan 0.000 0.448 209 K N -0.449 120.023 120.400 0.119 0.000 2.034 209 K HA -0.195 4.126 4.320 0.000 0.000 0.214 209 K C 1.834 178.496 176.600 0.102 0.000 1.051 209 K CA 2.125 58.468 56.287 0.094 0.000 0.931 209 K CB -0.449 32.093 32.500 0.070 0.000 0.715 209 K HN 0.427 nan 8.250 nan 0.000 0.446 210 T N 0.538 115.152 114.554 0.099 0.000 2.929 210 T HA -0.105 4.245 4.350 0.000 0.000 0.271 210 T C 1.267 175.925 174.700 -0.070 0.000 1.085 210 T CA 1.108 63.205 62.100 -0.006 0.000 1.125 210 T CB -0.262 68.556 68.868 -0.084 0.000 0.874 210 T HN 0.182 nan 8.240 nan 0.000 0.494 211 F N 1.254 121.171 119.950 -0.054 0.000 2.699 211 F HA 0.217 4.744 4.527 0.000 0.000 0.298 211 F C 2.309 178.077 175.800 -0.054 0.000 1.154 211 F CA 0.090 58.045 58.000 -0.075 0.000 1.457 211 F CB -0.379 38.554 39.000 -0.111 0.000 1.106 211 F HN 0.148 nan 8.300 nan 0.000 0.585 212 A N -0.760 122.130 122.820 0.116 0.000 2.123 212 A HA -0.008 4.312 4.320 0.000 0.000 0.214 212 A C 1.073 178.676 177.584 0.032 0.000 1.152 212 A CA 0.111 52.186 52.037 0.063 0.000 0.728 212 A CB -0.446 18.581 19.000 0.046 0.000 0.814 212 A HN 0.258 nan 8.150 nan 0.000 0.464 213 E N 0.813 121.019 120.200 0.010 0.000 2.408 213 E HA 0.278 4.628 4.350 0.000 0.000 0.259 213 E C 0.023 176.624 176.600 0.001 0.000 1.110 213 E CA 0.493 56.890 56.400 -0.005 0.000 0.929 213 E CB 0.499 30.182 29.700 -0.029 0.000 0.971 213 E HN 0.446 nan 8.360 nan 0.000 0.438 214 T N -1.806 112.753 114.554 0.009 0.000 2.888 214 T HA 0.612 4.962 4.350 0.000 0.000 0.284 214 T C -0.127 174.589 174.700 0.026 0.000 1.017 214 T CA -1.086 61.029 62.100 0.025 0.000 1.022 214 T CB 1.652 70.539 68.868 0.032 0.000 1.013 214 T HN 0.478 nan 8.240 nan 0.000 0.465 215 A N 2.019 124.869 122.820 0.051 0.000 2.462 215 A HA 0.480 4.801 4.320 0.000 0.000 0.243 215 A C 1.527 179.141 177.584 0.049 0.000 1.076 215 A CA -0.046 52.027 52.037 0.061 0.000 0.773 215 A CB -0.108 18.964 19.000 0.119 0.000 1.010 215 A HN 1.185 nan 8.150 nan 0.000 0.493 216 T N -1.218 113.358 114.554 0.036 0.000 3.081 216 T HA 0.527 4.877 4.350 0.000 0.000 0.250 216 T C 0.494 175.208 174.700 0.023 0.000 1.100 216 T CA 0.791 62.906 62.100 0.024 0.000 1.038 216 T CB -0.321 68.556 68.868 0.015 0.000 0.962 216 T HN 1.883 nan 8.240 nan 0.000 0.516 217 A N -0.747 122.093 122.820 0.034 0.000 2.467 217 A HA 0.773 5.093 4.320 0.000 0.000 0.301 217 A C 0.282 177.884 177.584 0.030 0.000 1.126 217 A CA -0.223 51.826 52.037 0.020 0.000 0.632 217 A CB 0.452 19.461 19.000 0.015 0.000 1.331 217 A HN 1.542 nan 8.150 nan 0.000 0.482 218 G N -0.678 108.115 108.800 -0.011 0.000 2.760 218 G HA2 0.010 3.970 3.960 0.000 0.000 0.246 218 G HA3 0.010 3.970 3.960 0.000 0.000 0.246 218 G C 0.542 175.336 174.900 -0.177 0.000 1.359 218 G CA 0.958 46.030 45.100 -0.047 0.000 0.861 218 G HN 1.582 nan 8.290 nan 0.000 0.541 219 E N -0.908 119.027 120.200 -0.441 0.000 2.160 219 E HA -0.088 4.262 4.350 0.000 0.000 0.195 219 E C 1.023 177.128 176.600 -0.825 0.000 0.991 219 E CA 1.696 57.594 56.400 -0.836 0.000 0.810 219 E CB -0.066 28.672 29.700 -1.602 0.000 0.742 219 E HN 0.533 nan 8.360 nan 0.000 0.466 220 W N 1.961 123.268 121.300 0.013 0.000 3.015 220 W HA 0.220 4.880 4.660 0.000 0.000 0.429 220 W C 0.127 176.651 176.519 0.008 0.000 0.976 220 W CA -0.726 56.627 57.345 0.014 0.000 2.086 220 W CB -0.532 28.940 29.460 0.020 0.000 1.125 220 W HN 0.145 nan 8.180 nan 0.000 0.721 221 Q N 0.343 120.193 119.800 0.084 0.000 2.304 221 Q HA 0.232 4.572 4.340 0.000 0.000 0.301 221 Q C 1.497 177.537 176.000 0.066 0.000 1.063 221 Q CA 2.142 57.983 55.803 0.064 0.000 0.947 221 Q CB 0.568 29.313 28.738 0.012 0.000 1.201 221 Q HN 0.487 nan 8.270 nan 0.000 0.389 222 G N 2.760 111.597 108.800 0.061 0.000 2.234 222 G HA2 -0.225 3.736 3.960 0.000 0.000 0.260 222 G HA3 -0.225 3.736 3.960 0.000 0.000 0.260 222 G C -0.249 174.690 174.900 0.065 0.000 0.987 222 G CA 0.382 45.513 45.100 0.050 0.000 0.625 222 G HN 0.520 nan 8.290 nan 0.000 0.532 223 K N 1.602 122.063 120.400 0.100 0.000 2.098 223 K HA 0.600 4.920 4.320 0.000 0.000 0.258 223 K C 0.967 177.619 176.600 0.087 0.000 0.973 223 K CA 0.193 56.544 56.287 0.107 0.000 0.898 223 K CB 1.103 33.705 32.500 0.170 0.000 1.057 223 K HN 0.463 nan 8.250 nan 0.000 0.447 224 T N -1.121 113.472 114.554 0.064 0.000 2.813 224 T HA 0.097 4.447 4.350 0.000 0.000 0.297 224 T C 1.405 176.133 174.700 0.047 0.000 1.036 224 T CA -0.634 61.496 62.100 0.050 0.000 1.044 224 T CB 0.439 69.336 68.868 0.048 0.000 0.993 224 T HN 0.181 nan 8.240 nan 0.000 0.535 225 L N 0.414 121.658 121.223 0.036 0.000 2.201 225 L HA 0.109 4.450 4.340 0.000 0.000 0.212 225 L C 2.811 179.761 176.870 0.134 0.000 1.105 225 L CA 1.411 56.262 54.840 0.019 0.000 0.775 225 L CB -1.414 40.564 42.059 -0.136 0.000 0.913 225 L HN 0.818 nan 8.230 nan 0.000 0.440 226 R N -0.111 120.491 120.500 0.169 0.000 2.075 226 R HA -0.157 4.183 4.340 0.000 0.000 0.232 226 R C 2.052 178.348 176.300 -0.007 0.000 1.126 226 R CA 1.393 57.535 56.100 0.070 0.000 0.963 226 R CB -0.017 30.293 30.300 0.016 0.000 0.858 226 R HN 0.382 nan 8.270 nan 0.000 0.435 227 E N 0.251 120.460 120.200 0.014 0.000 2.110 227 E HA -0.272 4.078 4.350 0.000 0.000 0.193 227 E C 2.039 178.629 176.600 -0.017 0.000 0.988 227 E CA 1.476 57.885 56.400 0.016 0.000 0.804 227 E CB -0.016 29.715 29.700 0.051 0.000 0.745 227 E HN 0.445 nan 8.360 nan 0.000 0.458 228 Q N 0.611 120.369 119.800 -0.071 0.000 2.030 228 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 228 Q C 2.162 177.969 176.000 -0.322 0.000 0.986 228 Q CA 1.709 57.326 55.803 -0.311 0.000 0.843 228 Q CB -0.188 28.338 28.738 -0.353 0.000 0.904 228 Q HN 0.249 nan 8.270 nan 0.000 0.420 229 A N 0.449 123.153 122.820 -0.193 0.000 1.883 229 A HA -0.296 4.025 4.320 0.000 0.000 0.217 229 A C 2.030 179.635 177.584 0.034 0.000 1.186 229 A CA 1.858 53.809 52.037 -0.144 0.000 0.624 229 A CB -0.908 17.898 19.000 -0.323 0.000 0.822 229 A HN 0.558 nan 8.150 nan 0.000 0.444 230 Q N -0.112 119.678 119.800 -0.017 0.000 2.061 230 Q HA -0.087 4.253 4.340 0.000 0.000 0.204 230 Q C 2.013 178.035 176.000 0.036 0.000 0.984 230 Q CA 2.435 58.249 55.803 0.018 0.000 0.846 230 Q CB -0.641 28.098 28.738 0.001 0.000 0.902 230 Q HN 0.567 nan 8.270 nan 0.000 0.421 231 A N 0.030 122.865 122.820 0.026 0.000 2.067 231 A HA -0.099 4.221 4.320 0.000 0.000 0.219 231 A C 1.784 179.421 177.584 0.087 0.000 1.158 231 A CA 1.222 53.311 52.037 0.086 0.000 0.661 231 A CB -0.313 18.795 19.000 0.181 0.000 0.801 231 A HN 0.361 nan 8.150 nan 0.000 0.452 232 R N -1.398 119.108 120.500 0.009 0.000 2.334 232 R HA 0.229 4.569 4.340 0.000 0.000 0.220 232 R C 1.110 177.405 176.300 -0.008 0.000 0.917 232 R CA 0.502 56.609 56.100 0.012 0.000 1.073 232 R CB 0.008 30.262 30.300 -0.078 0.000 1.056 232 R HN 0.635 nan 8.270 nan 0.000 0.506 233 G N 0.079 108.887 108.800 0.014 0.000 2.157 233 G HA2 -0.305 3.655 3.960 0.000 0.000 0.239 233 G HA3 -0.305 3.655 3.960 0.000 0.000 0.239 233 G C -0.183 174.663 174.900 -0.090 0.000 0.982 233 G CA -0.355 44.718 45.100 -0.046 0.000 0.650 233 G HN 0.275 nan 8.290 nan 0.000 0.527 234 Y N 1.274 121.536 120.300 -0.064 0.000 2.326 234 Y HA 0.434 4.984 4.550 0.000 0.000 0.333 234 Y C 1.290 177.147 175.900 -0.072 0.000 1.240 234 Y CA 0.440 58.497 58.100 -0.072 0.000 1.365 234 Y CB 0.676 39.078 38.460 -0.096 0.000 1.289 234 Y HN 0.419 nan 8.280 nan 0.000 0.548 235 Q N 2.965 122.825 119.800 0.100 0.000 2.340 235 Q HA 0.523 4.864 4.340 0.000 0.000 0.259 235 Q C -1.643 174.361 176.000 0.007 0.000 0.964 235 Q CA -0.539 55.282 55.803 0.030 0.000 0.900 235 Q CB 1.063 29.803 28.738 0.004 0.000 1.228 235 Q HN 0.602 nan 8.270 nan 0.000 0.449 236 L N 3.489 124.686 121.223 -0.044 0.000 2.289 236 L HA 0.612 4.952 4.340 0.000 0.000 0.285 236 L C -0.071 176.724 176.870 -0.126 0.000 1.049 236 L CA -1.014 53.749 54.840 -0.128 0.000 0.804 236 L CB 1.503 43.462 42.059 -0.168 0.000 1.195 236 L HN 0.619 nan 8.230 nan 0.000 0.428 237 V N -0.351 119.452 119.914 -0.185 0.000 3.040 237 V HA 0.733 4.853 4.120 0.000 0.000 0.312 237 V C 0.147 176.075 176.094 -0.275 0.000 1.115 237 V CA -0.132 62.091 62.300 -0.129 0.000 0.998 237 V CB 1.918 33.738 31.823 -0.004 0.000 1.042 237 V HN 0.792 nan 8.190 nan 0.000 0.433 238 S N -0.684 114.946 115.700 -0.116 0.000 2.817 238 S HA 0.377 4.848 4.470 0.000 0.000 0.262 238 S C -0.169 174.558 174.600 0.212 0.000 1.051 238 S CA 0.340 58.466 58.200 -0.124 0.000 1.185 238 S CB -0.263 62.877 63.200 -0.100 0.000 1.152 238 S HN 1.284 nan 8.310 nan 0.000 0.653 239 D N -0.276 120.331 120.400 0.344 0.000 2.692 239 D HA 0.671 5.311 4.640 0.000 0.000 0.303 239 D C 0.925 177.336 176.300 0.184 0.000 1.278 239 D CA -0.231 53.942 54.000 0.289 0.000 0.852 239 D CB 0.821 41.695 40.800 0.124 0.000 1.375 239 D HN 0.009 nan 8.370 nan 0.000 0.453 240 A N 0.028 122.856 122.820 0.014 0.000 1.933 240 A HA 0.181 4.501 4.320 0.000 0.000 0.218 240 A C 2.071 179.648 177.584 -0.011 0.000 1.175 240 A CA 2.621 54.619 52.037 -0.064 0.000 0.628 240 A CB -1.219 17.725 19.000 -0.093 0.000 0.814 240 A HN 0.758 nan 8.150 nan 0.000 0.444 241 A N 0.204 123.031 122.820 0.013 0.000 1.897 241 A HA -0.011 4.309 4.320 0.000 0.000 0.215 241 A C 2.473 180.073 177.584 0.027 0.000 1.181 241 A CA 1.980 54.025 52.037 0.012 0.000 0.620 241 A CB -0.889 18.117 19.000 0.010 0.000 0.821 241 A HN 0.883 nan 8.150 nan 0.000 0.443 242 S N -0.019 115.711 115.700 0.050 0.000 2.382 242 S HA -0.145 4.325 4.470 0.000 0.000 0.228 242 S C 1.820 176.458 174.600 0.064 0.000 1.027 242 S CA 1.384 59.613 58.200 0.049 0.000 0.991 242 S CB -0.617 62.612 63.200 0.049 0.000 0.823 242 S HN 0.448 nan 8.310 nan 0.000 0.469 243 L N 2.710 123.997 121.223 0.108 0.000 2.056 243 L HA 0.037 4.377 4.340 0.000 0.000 0.207 243 L C 2.146 179.037 176.870 0.034 0.000 1.078 243 L CA 1.787 56.691 54.840 0.108 0.000 0.749 243 L CB -1.202 40.935 42.059 0.129 0.000 0.901 243 L HN 0.377 nan 8.230 nan 0.000 0.433 244 N N -1.044 117.663 118.700 0.011 0.000 2.223 244 N HA -0.167 4.573 4.740 0.000 0.000 0.185 244 N C 1.590 177.098 175.510 -0.004 0.000 1.016 244 N CA 1.325 54.370 53.050 -0.008 0.000 0.863 244 N CB 0.124 38.602 38.487 -0.015 0.000 0.983 244 N HN 0.404 nan 8.380 nan 0.000 0.429 245 S N 0.096 115.799 115.700 0.005 0.000 2.515 245 S HA 0.027 4.497 4.470 0.000 0.000 0.231 245 S C 0.655 175.255 174.600 0.000 0.000 0.987 245 S CA -0.033 58.168 58.200 0.002 0.000 0.936 245 S CB 0.236 63.439 63.200 0.005 0.000 0.766 245 S HN 0.080 nan 8.310 nan 0.000 0.528 246 V N 3.161 123.076 119.914 0.002 0.000 2.585 246 V HA 0.044 4.164 4.120 0.000 0.000 0.296 246 V C 1.503 177.590 176.094 -0.011 0.000 1.035 246 V CA 0.814 63.112 62.300 -0.003 0.000 1.084 246 V CB 0.986 32.811 31.823 0.003 0.000 0.953 246 V HN 0.547 nan 8.190 nan 0.000 0.483 247 T N 0.828 115.374 114.554 -0.013 0.000 2.990 247 T HA 0.239 4.589 4.350 0.000 0.000 0.249 247 T C 0.277 174.965 174.700 -0.021 0.000 1.039 247 T CA 0.119 62.209 62.100 -0.016 0.000 1.036 247 T CB 0.154 69.015 68.868 -0.011 0.000 0.994 247 T HN 0.816 nan 8.240 nan 0.000 0.489 248 E N 0.181 120.368 120.200 -0.022 0.000 2.413 248 E HA 0.701 5.052 4.350 0.000 0.000 0.277 248 E C -1.845 174.736 176.600 -0.031 0.000 0.958 248 E CA -1.653 54.731 56.400 -0.027 0.000 0.779 248 E CB 1.878 31.565 29.700 -0.021 0.000 1.278 248 E HN 0.187 nan 8.360 nan 0.000 0.456 249 A N 2.112 124.909 122.820 -0.038 0.000 2.437 249 A HA 0.730 5.050 4.320 0.000 0.000 0.293 249 A C -1.370 176.190 177.584 -0.040 0.000 1.038 249 A CA -0.532 51.481 52.037 -0.040 0.000 0.708 249 A CB 0.874 19.850 19.000 -0.041 0.000 1.251 249 A HN 0.844 nan 8.150 nan 0.000 0.409 250 N N 0.540 119.212 118.700 -0.047 0.000 3.308 250 N HA 0.227 4.967 4.740 0.000 0.000 0.276 250 N C 0.203 175.674 175.510 -0.066 0.000 1.533 250 N CA -0.712 52.314 53.050 -0.040 0.000 0.878 250 N CB 0.319 38.789 38.487 -0.028 0.000 1.566 250 N HN 0.167 nan 8.380 nan 0.000 0.546 251 Q N -0.566 119.201 119.800 -0.055 0.000 2.234 251 Q HA -0.109 4.232 4.340 0.000 0.000 0.206 251 Q C 0.854 176.792 176.000 -0.103 0.000 0.980 251 Q CA 1.776 57.532 55.803 -0.079 0.000 0.869 251 Q CB -0.319 28.394 28.738 -0.043 0.000 0.912 251 Q HN 0.615 nan 8.270 nan 0.000 0.436 252 Q N 0.372 120.126 119.800 -0.077 0.000 2.187 252 Q HA 0.030 4.370 4.340 0.000 0.000 0.199 252 Q C 0.204 176.142 176.000 -0.104 0.000 0.957 252 Q CA 1.014 56.772 55.803 -0.076 0.000 0.857 252 Q CB 0.398 29.110 28.738 -0.044 0.000 0.929 252 Q HN 0.159 nan 8.270 nan 0.000 0.453 253 K N 0.910 121.246 120.400 -0.107 0.000 2.920 253 K HA 0.281 4.601 4.320 0.000 0.000 0.175 253 K C -2.684 173.840 176.600 -0.126 0.000 1.099 253 K CA -1.472 54.749 56.287 -0.109 0.000 0.939 253 K CB 1.721 34.185 32.500 -0.060 0.000 1.148 253 K HN 0.024 nan 8.250 nan 0.000 0.613 254 P HA 0.011 nan 4.420 nan 0.000 0.271 254 P C -0.639 176.649 177.300 -0.019 0.000 1.216 254 P CA -0.612 62.373 63.100 -0.191 0.000 0.776 254 P CB 0.928 32.358 31.700 -0.451 0.000 0.881 255 L N 4.482 125.734 121.223 0.047 0.000 2.276 255 L HA 0.450 4.790 4.340 0.000 0.000 0.286 255 L C -0.823 176.106 176.870 0.098 0.000 1.061 255 L CA -0.546 54.334 54.840 0.066 0.000 0.807 255 L CB 0.475 42.547 42.059 0.022 0.000 1.177 255 L HN 0.203 nan 8.230 nan 0.000 0.429 256 L N 5.459 126.702 121.223 0.033 0.000 2.415 256 L HA 0.755 5.096 4.340 0.000 0.000 0.268 256 L C -0.208 176.503 176.870 -0.264 0.000 0.984 256 L CA -0.051 54.720 54.840 -0.116 0.000 0.853 256 L CB 1.300 43.206 42.059 -0.255 0.000 1.215 256 L HN 0.664 nan 8.230 nan 0.000 0.419 257 G N 5.677 114.288 108.800 -0.316 0.000 2.335 257 G HA2 0.579 4.539 3.960 0.000 0.000 0.316 257 G HA3 0.579 4.539 3.960 0.000 0.000 0.316 257 G C -1.078 173.223 174.900 -0.999 0.000 1.129 257 G CA -0.432 44.222 45.100 -0.744 0.000 0.899 257 G HN 0.534 nan 8.290 nan 0.000 0.448 258 L N 3.064 123.644 121.223 -1.072 0.000 2.366 258 L HA 0.330 4.670 4.340 0.000 0.000 0.266 258 L C -0.169 176.304 176.870 -0.663 0.000 1.010 258 L CA -0.628 53.794 54.840 -0.697 0.000 0.879 258 L CB 1.090 42.805 42.059 -0.572 0.000 1.228 258 L HN 0.557 nan 8.230 nan 0.000 0.439 259 F N 1.421 121.330 119.950 -0.069 0.000 2.727 259 F HA 0.445 4.973 4.527 0.000 0.000 0.302 259 F C 1.101 176.885 175.800 -0.027 0.000 1.097 259 F CA -0.273 57.701 58.000 -0.044 0.000 1.330 259 F CB 0.400 39.379 39.000 -0.035 0.000 1.084 259 F HN 0.419 nan 8.300 nan 0.000 0.578 260 A N -0.639 122.228 122.820 0.078 0.000 2.612 260 A HA 0.404 4.724 4.320 0.000 0.000 0.293 260 A C 0.104 177.701 177.584 0.023 0.000 1.075 260 A CA -0.464 51.609 52.037 0.060 0.000 0.680 260 A CB 0.368 19.415 19.000 0.077 0.000 1.279 260 A HN -0.004 nan 8.150 nan 0.000 0.411 261 D N 0.089 120.503 120.400 0.024 0.000 2.117 261 D HA 0.170 4.810 4.640 0.000 0.000 0.198 261 D C 1.160 177.477 176.300 0.029 0.000 0.982 261 D CA 2.805 56.819 54.000 0.023 0.000 0.828 261 D CB 0.120 40.933 40.800 0.022 0.000 0.967 261 D HN 0.745 nan 8.370 nan 0.000 0.464 262 G N -1.156 107.651 108.800 0.012 0.000 3.407 262 G HA2 0.208 4.168 3.960 0.000 0.000 0.187 262 G HA3 0.208 4.168 3.960 0.000 0.000 0.187 262 G C -0.358 174.523 174.900 -0.031 0.000 1.262 262 G CA -0.525 44.568 45.100 -0.012 0.000 0.808 262 G HN 0.053 nan 8.290 nan 0.000 0.687 263 N N 0.679 119.311 118.700 -0.114 0.000 2.453 263 N HA 0.219 4.959 4.740 0.000 0.000 0.253 263 N C 0.326 175.844 175.510 0.013 0.000 1.252 263 N CA 0.154 53.145 53.050 -0.098 0.000 0.917 263 N CB 0.711 39.029 38.487 -0.282 0.000 1.117 263 N HN 0.285 nan 8.380 nan 0.000 0.442 264 M N 1.393 121.030 119.600 0.063 0.000 2.198 264 M HA 0.188 4.668 4.480 0.000 0.000 0.315 264 M C -1.864 174.517 176.300 0.134 0.000 1.134 264 M CA -1.164 54.194 55.300 0.096 0.000 1.171 264 M CB -0.050 32.603 32.600 0.088 0.000 1.413 264 M HN 0.243 nan 8.290 nan 0.000 0.467 265 P HA 0.098 nan 4.420 nan 0.000 0.268 265 P C -0.868 176.499 177.300 0.111 0.000 1.205 265 P CA -0.509 62.670 63.100 0.132 0.000 0.771 265 P CB 0.081 31.832 31.700 0.087 0.000 0.858 266 V N 1.616 121.597 119.914 0.113 0.000 2.924 266 V HA 0.236 4.356 4.120 0.000 0.000 0.305 266 V C 1.677 177.780 176.094 0.014 0.000 1.073 266 V CA -0.275 62.043 62.300 0.030 0.000 1.098 266 V CB 0.551 32.330 31.823 -0.074 0.000 1.000 266 V HN 0.523 nan 8.190 nan 0.000 0.484 267 R N 1.569 122.040 120.500 -0.047 0.000 2.090 267 R HA 0.058 4.399 4.340 0.000 0.000 0.228 267 R C -0.132 176.292 176.300 0.208 0.000 1.110 267 R CA 0.918 57.003 56.100 -0.025 0.000 0.973 267 R CB 0.182 30.318 30.300 -0.274 0.000 0.869 267 R HN 0.745 nan 8.270 nan 0.000 0.440 268 W N 0.095 121.362 121.300 -0.055 0.000 2.864 268 W HA 0.463 5.123 4.660 0.000 0.000 0.343 268 W C -0.992 175.474 176.519 -0.089 0.000 1.109 268 W CA -1.014 56.294 57.345 -0.062 0.000 1.192 268 W CB 0.833 30.249 29.460 -0.074 0.000 1.426 268 W HN -0.137 nan 8.180 nan 0.000 0.529 269 L N 1.829 123.137 121.223 0.141 0.000 2.334 269 L HA 1.018 5.358 4.340 0.000 0.000 0.273 269 L C 0.562 177.430 176.870 -0.003 0.000 1.013 269 L CA -0.726 54.132 54.840 0.031 0.000 0.816 269 L CB 1.804 43.868 42.059 0.009 0.000 1.278 269 L HN 0.521 nan 8.230 nan 0.000 0.431 270 G N 1.239 110.020 108.800 -0.031 0.000 2.601 270 G HA2 0.624 4.584 3.960 0.000 0.000 0.291 270 G HA3 0.624 4.584 3.960 0.000 0.000 0.291 270 G C -3.217 171.653 174.900 -0.050 0.000 1.456 270 G CA -0.725 44.349 45.100 -0.043 0.000 0.804 270 G HN 0.287 nan 8.290 nan 0.000 0.499 271 P HA 0.342 nan 4.420 nan 0.000 0.276 271 P C -0.339 176.928 177.300 -0.056 0.000 1.252 271 P CA -0.635 62.442 63.100 -0.039 0.000 0.802 271 P CB 0.875 32.563 31.700 -0.020 0.000 1.035 272 K N 0.820 121.184 120.400 -0.061 0.000 2.258 272 K HA 0.463 4.783 4.320 0.000 0.000 0.264 272 K C -0.077 176.489 176.600 -0.057 0.000 1.007 272 K CA -0.535 55.698 56.287 -0.089 0.000 0.941 272 K CB 0.271 32.723 32.500 -0.080 0.000 0.966 272 K HN 0.541 nan 8.250 nan 0.000 0.480 273 A N 2.030 124.802 122.820 -0.079 0.000 2.406 273 A HA 0.269 4.589 4.320 0.000 0.000 0.243 273 A C -0.089 177.507 177.584 0.021 0.000 1.082 273 A CA 0.121 52.160 52.037 0.003 0.000 0.786 273 A CB 0.157 19.199 19.000 0.070 0.000 1.029 273 A HN 0.857 nan 8.150 nan 0.000 0.495 274 T N -1.635 112.957 114.554 0.062 0.000 2.883 274 T HA 0.495 4.845 4.350 0.000 0.000 0.296 274 T C -0.502 174.271 174.700 0.123 0.000 1.117 274 T CA -0.523 61.627 62.100 0.083 0.000 1.006 274 T CB 0.715 69.623 68.868 0.067 0.000 1.191 274 T HN 0.655 nan 8.240 nan 0.000 0.508 275 Y N 1.929 122.233 120.300 0.006 0.000 2.721 275 Y HA 0.076 4.626 4.550 0.000 0.000 0.329 275 Y C 1.336 177.251 175.900 0.024 0.000 1.211 275 Y CA 0.908 58.985 58.100 -0.039 0.000 1.512 275 Y CB -0.446 37.937 38.460 -0.129 0.000 1.249 275 Y HN 1.015 nan 8.280 nan 0.000 0.549 276 H N 2.039 120.792 119.070 -0.528 0.000 2.776 276 H HA -0.235 4.321 4.556 0.000 0.000 0.300 276 H C 1.491 176.734 175.328 -0.142 0.000 1.161 276 H CA -0.036 55.787 56.048 -0.375 0.000 1.147 276 H CB -1.137 28.347 29.762 -0.463 0.000 1.366 276 H HN 1.012 nan 8.280 nan 0.000 0.397 277 G N 1.080 109.904 108.800 0.041 0.000 2.479 277 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 277 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 277 G C 1.568 176.487 174.900 0.032 0.000 1.115 277 G CA 0.973 46.100 45.100 0.045 0.000 0.757 277 G HN 0.699 nan 8.290 nan 0.000 0.560 278 N N 0.172 118.884 118.700 0.021 0.000 2.336 278 N HA 0.039 4.780 4.740 0.000 0.000 0.189 278 N C 1.419 176.918 175.510 -0.017 0.000 1.113 278 N CA 0.172 53.227 53.050 0.008 0.000 0.858 278 N CB 0.166 38.657 38.487 0.007 0.000 0.970 278 N HN 0.261 nan 8.380 nan 0.000 0.471 279 I N 0.898 121.448 120.570 -0.033 0.000 3.300 279 I HA 0.051 4.222 4.170 0.000 0.000 0.279 279 I C 0.822 176.924 176.117 -0.025 0.000 1.172 279 I CA 0.560 61.825 61.300 -0.058 0.000 1.431 279 I CB -0.641 37.276 38.000 -0.139 0.000 1.240 279 I HN -0.114 nan 8.210 nan 0.000 0.453 280 D N 1.240 121.641 120.400 0.001 0.000 2.249 280 D HA 0.035 4.675 4.640 0.000 0.000 0.205 280 D C 0.787 177.098 176.300 0.019 0.000 0.962 280 D CA 0.906 54.918 54.000 0.020 0.000 0.860 280 D CB 0.470 41.298 40.800 0.046 0.000 0.955 280 D HN 0.252 nan 8.370 nan 0.000 0.505 281 K N 0.390 120.800 120.400 0.017 0.000 2.295 281 K HA 0.441 4.762 4.320 0.000 0.000 0.239 281 K C -2.335 174.273 176.600 0.012 0.000 0.991 281 K CA -1.678 54.618 56.287 0.017 0.000 0.845 281 K CB 1.857 34.369 32.500 0.021 0.000 1.197 281 K HN -0.130 nan 8.250 nan 0.000 0.441 282 P HA 0.173 nan 4.420 nan 0.000 0.276 282 P C -1.166 176.143 177.300 0.015 0.000 1.261 282 P CA -0.549 62.557 63.100 0.009 0.000 0.800 282 P CB 0.747 32.451 31.700 0.006 0.000 1.066 283 A N 1.006 123.836 122.820 0.017 0.000 2.407 283 A HA 0.354 4.675 4.320 0.000 0.000 0.248 283 A C 0.171 177.774 177.584 0.031 0.000 1.082 283 A CA -0.415 51.640 52.037 0.029 0.000 0.785 283 A CB -0.067 18.952 19.000 0.031 0.000 1.020 283 A HN 0.351 nan 8.150 nan 0.000 0.489 284 V N 1.655 121.596 119.914 0.045 0.000 2.644 284 V HA 0.460 4.581 4.120 0.000 0.000 0.295 284 V C 0.528 176.664 176.094 0.070 0.000 1.053 284 V CA -0.134 62.188 62.300 0.037 0.000 0.987 284 V CB 1.645 33.481 31.823 0.023 0.000 1.006 284 V HN 0.948 nan 8.190 nan 0.000 0.472 285 T N 3.040 117.617 114.554 0.039 0.000 2.807 285 T HA 0.344 4.695 4.350 0.000 0.000 0.279 285 T C -0.170 174.520 174.700 -0.017 0.000 0.993 285 T CA -0.311 61.830 62.100 0.067 0.000 0.970 285 T CB 0.982 69.854 68.868 0.006 0.000 0.950 285 T HN 0.771 nan 8.240 nan 0.000 0.441 286 c N 2.207 120.768 118.600 -0.065 0.000 2.656 286 c HA 0.717 5.287 4.570 0.000 0.000 0.391 286 c C 1.163 175.042 174.090 -0.352 0.000 1.300 286 c CA -0.405 55.763 56.329 -0.268 0.000 2.302 286 c CB 0.331 42.537 42.510 -0.507 0.000 2.655 286 c HN 0.890 nan 8.230 nan 0.000 0.656 287 T N 1.481 115.851 114.554 -0.306 0.000 2.916 287 T HA 0.481 4.831 4.350 0.000 0.000 0.305 287 T C -2.926 171.661 174.700 -0.187 0.000 1.119 287 T CA -1.027 60.917 62.100 -0.260 0.000 1.008 287 T CB 1.502 70.296 68.868 -0.123 0.000 1.129 287 T HN 0.377 nan 8.240 nan 0.000 0.480 288 P HA 0.142 nan 4.420 nan 0.000 0.265 288 P C -0.733 176.617 177.300 0.083 0.000 1.193 288 P CA -0.217 62.926 63.100 0.072 0.000 0.765 288 P CB 0.278 32.015 31.700 0.061 0.000 0.823 289 N N 4.941 123.724 118.700 0.138 0.000 2.431 289 N HA 0.066 4.806 4.740 0.000 0.000 0.265 289 N C -1.624 173.924 175.510 0.062 0.000 1.184 289 N CA -1.966 51.136 53.050 0.086 0.000 0.943 289 N CB 0.113 38.654 38.487 0.090 0.000 1.080 289 N HN 0.175 nan 8.380 nan 0.000 0.477 290 P HA -0.125 nan 4.420 nan 0.000 0.218 290 P C 0.720 178.042 177.300 0.036 0.000 1.148 290 P CA 1.121 64.241 63.100 0.034 0.000 0.822 290 P CB 0.290 32.005 31.700 0.025 0.000 0.784 291 Q N -1.014 118.811 119.800 0.042 0.000 2.515 291 Q HA -0.018 4.322 4.340 0.000 0.000 0.212 291 Q C 1.387 177.414 176.000 0.045 0.000 0.970 291 Q CA 0.608 56.438 55.803 0.044 0.000 0.941 291 Q CB -0.181 28.588 28.738 0.052 0.000 0.998 291 Q HN 0.383 nan 8.270 nan 0.000 0.518 292 R N 0.738 121.265 120.500 0.045 0.000 1.419 292 R HA 0.069 4.409 4.340 0.000 0.000 0.062 292 R C 0.123 176.437 176.300 0.023 0.000 0.448 292 R CA 0.558 56.679 56.100 0.036 0.000 2.080 292 R CB 0.162 30.488 30.300 0.042 0.000 0.473 292 R HN 0.149 nan 8.270 nan 0.000 0.770 293 N N -1.816 116.891 118.700 0.011 0.000 6.616 293 N HA -0.101 4.639 4.740 0.000 0.000 0.126 293 N C -1.351 174.152 175.510 -0.012 0.000 0.957 293 N CA 0.179 53.232 53.050 0.004 0.000 1.057 293 N CB 0.235 38.726 38.487 0.007 0.000 1.484 293 N HN 0.621 nan 8.380 nan 0.000 0.901 294 D N -0.621 119.774 120.400 -0.009 0.000 2.371 294 D HA -0.083 4.558 4.640 0.000 0.000 0.221 294 D C 1.437 177.723 176.300 -0.024 0.000 0.986 294 D CA 1.067 55.056 54.000 -0.019 0.000 0.899 294 D CB 0.079 40.872 40.800 -0.011 0.000 0.902 294 D HN 0.383 nan 8.370 nan 0.000 0.530 295 S N -0.513 115.179 115.700 -0.014 0.000 2.528 295 S HA 0.103 4.573 4.470 0.000 0.000 0.219 295 S C 0.581 175.169 174.600 -0.020 0.000 0.985 295 S CA -0.461 57.735 58.200 -0.007 0.000 0.914 295 S CB -0.089 63.118 63.200 0.013 0.000 0.776 295 S HN 0.065 nan 8.310 nan 0.000 0.526 296 V N 4.606 124.493 119.914 -0.044 0.000 2.370 296 V HA 0.476 4.596 4.120 0.000 0.000 0.283 296 V C -2.404 173.577 176.094 -0.188 0.000 1.023 296 V CA -2.259 59.986 62.300 -0.090 0.000 0.857 296 V CB 1.288 33.090 31.823 -0.036 0.000 0.985 296 V HN 0.268 nan 8.190 nan 0.000 0.443 297 P HA 0.177 nan 4.420 nan 0.000 0.271 297 P C 0.132 177.268 177.300 -0.273 0.000 1.216 297 P CA 0.088 62.966 63.100 -0.370 0.000 0.776 297 P CB 0.613 31.946 31.700 -0.611 0.000 0.881 298 T N 0.133 114.578 114.554 -0.182 0.000 2.788 298 T HA 0.115 4.465 4.350 0.000 0.000 0.280 298 T C 1.245 175.861 174.700 -0.140 0.000 0.984 298 T CA -0.666 61.354 62.100 -0.133 0.000 0.972 298 T CB 0.293 69.103 68.868 -0.097 0.000 1.039 298 T HN 0.172 nan 8.240 nan 0.000 0.530 299 L N 1.209 122.365 121.223 -0.111 0.000 2.046 299 L HA 0.127 4.467 4.340 0.000 0.000 0.208 299 L C 2.763 179.572 176.870 -0.102 0.000 1.077 299 L CA 2.263 57.044 54.840 -0.099 0.000 0.747 299 L CB -1.496 40.509 42.059 -0.089 0.000 0.896 299 L HN 0.928 nan 8.230 nan 0.000 0.432 300 A N -1.232 121.529 122.820 -0.099 0.000 1.933 300 A HA -0.251 4.069 4.320 0.000 0.000 0.218 300 A C 2.188 179.716 177.584 -0.093 0.000 1.175 300 A CA 1.821 53.804 52.037 -0.089 0.000 0.628 300 A CB -0.513 18.440 19.000 -0.077 0.000 0.814 300 A HN 0.651 nan 8.150 nan 0.000 0.444 301 Q N -1.021 118.716 119.800 -0.104 0.000 2.079 301 Q HA -0.060 4.280 4.340 0.000 0.000 0.200 301 Q C 2.202 178.126 176.000 -0.127 0.000 0.974 301 Q CA 1.540 57.276 55.803 -0.113 0.000 0.840 301 Q CB -0.251 28.410 28.738 -0.129 0.000 0.898 301 Q HN 0.701 nan 8.270 nan 0.000 0.430 302 M N -0.184 119.330 119.600 -0.143 0.000 2.175 302 M HA -0.138 4.342 4.480 0.000 0.000 0.264 302 M C 2.104 178.340 176.300 -0.106 0.000 1.063 302 M CA 1.271 56.497 55.300 -0.124 0.000 1.119 302 M CB -0.300 32.234 32.600 -0.111 0.000 1.377 302 M HN 0.184 nan 8.290 nan 0.000 0.415 303 T N 0.156 114.645 114.554 -0.108 0.000 2.708 303 T HA -0.158 4.192 4.350 0.000 0.000 0.266 303 T C 1.395 176.004 174.700 -0.151 0.000 1.037 303 T CA 1.486 63.514 62.100 -0.121 0.000 1.146 303 T CB -0.368 68.438 68.868 -0.103 0.000 0.865 303 T HN 0.307 nan 8.240 nan 0.000 0.435 304 D N 0.522 120.845 120.400 -0.127 0.000 2.117 304 D HA -0.065 4.576 4.640 0.000 0.000 0.197 304 D C 2.225 178.433 176.300 -0.153 0.000 0.987 304 D CA 1.062 54.983 54.000 -0.132 0.000 0.829 304 D CB -0.181 40.567 40.800 -0.088 0.000 0.961 304 D HN 0.156 nan 8.370 nan 0.000 0.460 305 K N 0.850 121.172 120.400 -0.130 0.000 2.057 305 K HA 0.013 4.333 4.320 0.000 0.000 0.206 305 K C 1.781 178.285 176.600 -0.160 0.000 1.050 305 K CA 1.339 57.554 56.287 -0.120 0.000 0.935 305 K CB -0.527 31.922 32.500 -0.086 0.000 0.715 305 K HN 0.018 nan 8.250 nan 0.000 0.439 306 A N 0.722 123.435 122.820 -0.179 0.000 1.877 306 A HA -0.110 4.210 4.320 0.000 0.000 0.216 306 A C 2.274 179.612 177.584 -0.409 0.000 1.186 306 A CA 1.727 53.621 52.037 -0.237 0.000 0.620 306 A CB -0.723 18.155 19.000 -0.203 0.000 0.822 306 A HN 0.325 nan 8.150 nan 0.000 0.443 307 I N -0.294 120.000 120.570 -0.460 0.000 2.151 307 I HA -0.317 3.853 4.170 0.000 0.000 0.243 307 I C 2.647 178.423 176.117 -0.568 0.000 1.080 307 I CA 2.003 62.874 61.300 -0.715 0.000 1.339 307 I CB -0.373 37.207 38.000 -0.700 0.000 1.039 307 I HN 0.614 nan 8.210 nan 0.000 0.409 308 E N 1.465 121.466 120.200 -0.331 0.000 2.085 308 E HA -0.236 4.114 4.350 0.000 0.000 0.194 308 E C 2.303 178.793 176.600 -0.184 0.000 0.994 308 E CA 1.379 57.663 56.400 -0.194 0.000 0.801 308 E CB -0.082 29.547 29.700 -0.119 0.000 0.743 308 E HN 0.502 nan 8.360 nan 0.000 0.453 309 L N 0.361 121.459 121.223 -0.209 0.000 2.179 309 L HA -0.085 4.255 4.340 0.000 0.000 0.208 309 L C 2.512 179.261 176.870 -0.200 0.000 1.096 309 L CA 0.481 55.224 54.840 -0.162 0.000 0.779 309 L CB -0.154 41.828 42.059 -0.129 0.000 0.922 309 L HN 0.196 nan 8.230 nan 0.000 0.443 310 L N -0.718 120.280 121.223 -0.376 0.000 2.270 310 L HA -0.064 4.276 4.340 0.000 0.000 0.210 310 L C 2.697 179.396 176.870 -0.286 0.000 1.104 310 L CA 0.940 55.522 54.840 -0.431 0.000 0.804 310 L CB -0.450 41.072 42.059 -0.896 0.000 0.937 310 L HN 0.302 nan 8.230 nan 0.000 0.450 311 S N -0.113 115.412 115.700 -0.292 0.000 2.515 311 S HA -0.168 4.302 4.470 0.000 0.000 0.231 311 S C 1.880 176.550 174.600 0.117 0.000 0.987 311 S CA 0.807 59.071 58.200 0.107 0.000 0.936 311 S CB -0.235 63.069 63.200 0.173 0.000 0.766 311 S HN 0.244 nan 8.310 nan 0.000 0.528 312 K N 2.947 123.365 120.400 0.030 0.000 2.442 312 K HA 0.047 4.367 4.320 0.000 0.000 0.198 312 K C 0.411 177.051 176.600 0.066 0.000 1.042 312 K CA 0.371 56.684 56.287 0.043 0.000 0.958 312 K CB -0.639 31.866 32.500 0.007 0.000 0.766 312 K HN 0.418 nan 8.250 nan 0.000 0.474 313 N N 1.952 120.709 118.700 0.096 0.000 2.401 313 N HA -0.036 4.704 4.740 0.000 0.000 0.255 313 N C 0.164 175.750 175.510 0.127 0.000 1.110 313 N CA 0.091 53.205 53.050 0.107 0.000 0.949 313 N CB 0.782 39.346 38.487 0.128 0.000 1.110 313 N HN 0.375 nan 8.380 nan 0.000 0.490 314 E N 3.206 123.460 120.200 0.090 0.000 2.204 314 E HA -0.188 4.162 4.350 0.000 0.000 0.195 314 E C 0.855 177.502 176.600 0.077 0.000 0.990 314 E CA 0.873 57.322 56.400 0.082 0.000 0.821 314 E CB 0.110 29.845 29.700 0.057 0.000 0.750 314 E HN 0.540 nan 8.360 nan 0.000 0.477 315 K N 0.836 121.281 120.400 0.075 0.000 2.148 315 K HA 0.014 4.334 4.320 0.000 0.000 0.204 315 K C 0.801 177.443 176.600 0.069 0.000 1.050 315 K CA 0.910 57.234 56.287 0.062 0.000 0.942 315 K CB 0.169 32.703 32.500 0.057 0.000 0.724 315 K HN 0.262 nan 8.250 nan 0.000 0.446 316 G N -0.036 108.832 108.800 0.114 0.000 2.353 316 G HA2 0.118 4.078 3.960 0.000 0.000 0.424 316 G HA3 0.118 4.078 3.960 0.000 0.000 0.424 316 G C -1.406 173.619 174.900 0.207 0.000 1.320 316 G CA -0.644 44.518 45.100 0.104 0.000 0.995 316 G HN 0.164 nan 8.290 nan 0.000 0.580 317 F N -1.952 118.053 119.950 0.092 0.000 2.662 317 F HA 0.880 5.408 4.527 0.001 0.000 0.312 317 F C -1.327 174.552 175.800 0.133 0.000 1.113 317 F CA -2.130 55.927 58.000 0.094 0.000 0.951 317 F CB 1.682 40.705 39.000 0.038 0.000 1.344 317 F HN 0.813 nan 8.300 nan 0.000 0.462 318 F N 3.428 123.554 119.950 0.293 0.000 2.507 318 F HA 0.803 5.330 4.527 0.000 0.000 0.325 318 F C -1.995 173.991 175.800 0.309 0.000 1.116 318 F CA -1.169 56.948 58.000 0.194 0.000 0.930 318 F CB 1.757 40.823 39.000 0.109 0.000 1.146 318 F HN 0.718 nan 8.300 nan 0.000 0.447 319 L N 6.159 126.932 121.223 -0.749 0.000 2.438 319 L HA 0.476 4.816 4.340 0.000 0.000 0.270 319 L C -1.536 174.914 176.870 -0.700 0.000 0.972 319 L CA -0.246 54.304 54.840 -0.483 0.000 0.831 319 L CB 1.971 43.987 42.059 -0.071 0.000 1.273 319 L HN 0.761 nan 8.230 nan 0.000 0.405 320 Q N 3.599 123.163 119.800 -0.393 0.000 2.312 320 Q HA 0.764 5.104 4.340 0.000 0.000 0.263 320 Q C -1.901 174.066 176.000 -0.055 0.000 0.995 320 Q CA -0.760 54.949 55.803 -0.156 0.000 0.853 320 Q CB 2.103 30.932 28.738 0.151 0.000 1.300 320 Q HN 0.629 nan 8.270 nan 0.000 0.448 321 V N 3.696 123.576 119.914 -0.057 0.000 2.487 321 V HA 0.386 4.506 4.120 0.000 0.000 0.298 321 V C -0.760 175.324 176.094 -0.017 0.000 1.028 321 V CA -0.686 61.592 62.300 -0.038 0.000 0.860 321 V CB 1.696 33.477 31.823 -0.070 0.000 0.991 321 V HN 0.817 nan 8.190 nan 0.000 0.427 322 E N 3.009 123.221 120.200 0.021 0.000 2.176 322 E HA 0.593 4.944 4.350 0.000 0.000 0.267 322 E C -0.014 176.596 176.600 0.016 0.000 0.893 322 E CA -0.631 55.793 56.400 0.039 0.000 0.761 322 E CB 1.895 31.667 29.700 0.120 0.000 1.133 322 E HN 0.841 nan 8.360 nan 0.000 0.409 323 G N 2.894 111.684 108.800 -0.016 0.000 2.546 323 G HA2 0.402 4.363 3.960 0.000 0.000 0.320 323 G HA3 0.402 4.363 3.960 0.000 0.000 0.320 323 G C 0.450 175.354 174.900 0.006 0.000 0.984 323 G CA 0.139 45.218 45.100 -0.035 0.000 1.183 323 G HN 0.558 nan 8.290 nan 0.000 0.443 324 A N 2.128 124.970 122.820 0.036 0.000 1.984 324 A HA 0.155 4.475 4.320 0.000 0.000 0.214 324 A C 2.277 179.914 177.584 0.089 0.000 1.173 324 A CA 1.174 53.248 52.037 0.061 0.000 0.673 324 A CB 0.111 19.126 19.000 0.025 0.000 0.830 324 A HN 0.496 nan 8.150 nan 0.000 0.453 325 S N -0.027 115.746 115.700 0.122 0.000 2.603 325 S HA 0.124 4.595 4.470 0.000 0.000 0.220 325 S C 1.425 176.100 174.600 0.125 0.000 0.967 325 S CA 0.123 58.470 58.200 0.246 0.000 0.920 325 S CB -0.460 62.965 63.200 0.375 0.000 0.773 325 S HN 0.534 nan 8.310 nan 0.000 0.529 326 I N 1.534 122.130 120.570 0.043 0.000 2.226 326 I HA -0.225 3.945 4.170 0.000 0.000 0.245 326 I C 2.372 178.494 176.117 0.008 0.000 1.100 326 I CA 1.456 62.744 61.300 -0.020 0.000 1.374 326 I CB -0.249 37.723 38.000 -0.048 0.000 1.057 326 I HN 0.248 nan 8.210 nan 0.000 0.413 327 D N 0.147 120.620 120.400 0.122 0.000 2.097 327 D HA -0.268 4.372 4.640 0.000 0.000 0.197 327 D C 1.979 178.499 176.300 0.367 0.000 0.984 327 D CA 1.158 55.303 54.000 0.242 0.000 0.826 327 D CB -0.205 40.834 40.800 0.399 0.000 0.973 327 D HN 0.374 nan 8.370 nan 0.000 0.460 328 W N 1.173 122.580 121.300 0.178 0.000 2.335 328 W HA -0.141 4.520 4.660 0.000 0.000 0.311 328 W C 1.873 178.453 176.519 0.101 0.000 1.213 328 W CA 1.425 58.880 57.345 0.183 0.000 1.274 328 W CB -0.723 28.775 29.460 0.063 0.000 1.148 328 W HN 0.023 nan 8.180 nan 0.000 0.498 329 Q N -0.142 119.607 119.800 -0.084 0.000 2.230 329 Q HA -0.157 4.184 4.340 0.000 0.000 0.202 329 Q C 1.767 177.646 176.000 -0.201 0.000 0.963 329 Q CA 1.656 57.274 55.803 -0.308 0.000 0.866 329 Q CB -0.820 27.720 28.738 -0.331 0.000 0.931 329 Q HN 0.412 nan 8.270 nan 0.000 0.452 330 D N 0.121 120.403 120.400 -0.196 0.000 2.103 330 D HA -0.148 4.493 4.640 0.000 0.000 0.199 330 D C 1.714 177.888 176.300 -0.210 0.000 0.978 330 D CA 0.815 54.647 54.000 -0.280 0.000 0.829 330 D CB 0.169 40.452 40.800 -0.861 0.000 0.981 330 D HN 0.297 nan 8.370 nan 0.000 0.464 331 H N 0.099 119.152 119.070 -0.028 0.000 2.387 331 H HA -0.052 4.504 4.556 0.000 0.000 0.299 331 H C 1.499 176.851 175.328 0.039 0.000 1.099 331 H CA 1.368 57.541 56.048 0.209 0.000 1.315 331 H CB -0.047 29.903 29.762 0.313 0.000 1.380 331 H HN 0.133 nan 8.280 nan 0.000 0.513 332 A N 0.266 123.114 122.820 0.048 0.000 2.302 332 A HA 0.432 4.753 4.320 0.000 0.000 0.219 332 A C 1.378 178.800 177.584 -0.270 0.000 1.243 332 A CA 0.626 52.612 52.037 -0.084 0.000 0.856 332 A CB -0.349 18.555 19.000 -0.160 0.000 0.893 332 A HN 0.394 nan 8.150 nan 0.000 0.491 333 A N 0.296 122.813 122.820 -0.506 0.000 2.560 333 A HA -0.191 4.129 4.320 0.000 0.000 0.299 333 A C 0.204 177.350 177.584 -0.729 0.000 1.484 333 A CA 0.984 52.310 52.037 -1.185 0.000 0.749 333 A CB -2.139 16.380 19.000 -0.801 0.000 1.072 333 A HN 0.624 nan 8.150 nan 0.000 0.426 334 N N -0.254 118.162 118.700 -0.473 0.000 2.696 334 N HA 0.386 5.126 4.740 0.000 0.000 0.246 334 N C -1.964 173.469 175.510 -0.129 0.000 1.057 334 N CA -1.728 51.171 53.050 -0.251 0.000 0.867 334 N CB 1.286 39.618 38.487 -0.257 0.000 1.141 334 N HN 0.050 nan 8.380 nan 0.000 0.517 335 P HA -0.105 nan 4.420 nan 0.000 0.216 335 P C 1.287 178.566 177.300 -0.034 0.000 1.157 335 P CA 1.165 64.299 63.100 0.057 0.000 0.880 335 P CB 0.409 32.160 31.700 0.085 0.000 0.791 336 c N -1.218 117.348 118.600 -0.057 0.000 2.432 336 c HA -0.034 4.536 4.570 0.000 0.000 0.277 336 c C 2.963 177.076 174.090 0.039 0.000 1.249 336 c CA 1.549 57.875 56.329 -0.005 0.000 1.725 336 c CB -2.013 40.493 42.510 -0.006 0.000 2.028 336 c HN 0.311 nan 8.230 nan 0.000 0.477 337 G N -0.782 107.977 108.800 -0.068 0.000 2.418 337 G HA2 -0.272 3.689 3.960 0.000 0.000 0.217 337 G HA3 -0.272 3.689 3.960 0.000 0.000 0.217 337 G C 1.594 176.395 174.900 -0.164 0.000 1.158 337 G CA 0.893 45.907 45.100 -0.143 0.000 0.771 337 G HN 0.675 nan 8.290 nan 0.000 0.545 338 Q N -0.132 119.586 119.800 -0.136 0.000 2.050 338 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 338 Q C 2.559 178.483 176.000 -0.127 0.000 0.980 338 Q CA 1.099 56.834 55.803 -0.115 0.000 0.840 338 Q CB -0.195 28.511 28.738 -0.054 0.000 0.898 338 Q HN 0.547 nan 8.270 nan 0.000 0.424 339 I N 0.254 120.759 120.570 -0.108 0.000 2.252 339 I HA -0.158 4.012 4.170 0.000 0.000 0.245 339 I C 2.324 178.205 176.117 -0.393 0.000 1.102 339 I CA 1.019 62.245 61.300 -0.123 0.000 1.385 339 I CB -0.497 37.495 38.000 -0.013 0.000 1.064 339 I HN 0.346 nan 8.210 nan 0.000 0.414 340 G N 0.292 108.735 108.800 -0.594 0.000 2.432 340 G HA2 -0.191 3.770 3.960 0.000 0.000 0.219 340 G HA3 -0.191 3.770 3.960 0.000 0.000 0.219 340 G C 1.521 176.012 174.900 -0.682 0.000 1.135 340 G CA 0.444 44.818 45.100 -1.209 0.000 0.767 340 G HN 0.259 nan 8.290 nan 0.000 0.550 341 E N 0.514 120.478 120.200 -0.393 0.000 2.208 341 E HA -0.047 4.303 4.350 0.000 0.000 0.193 341 E C 2.690 179.129 176.600 -0.267 0.000 0.988 341 E CA 1.006 57.247 56.400 -0.265 0.000 0.828 341 E CB -0.547 29.061 29.700 -0.154 0.000 0.763 341 E HN 0.349 nan 8.360 nan 0.000 0.478 342 T N 0.799 115.183 114.554 -0.283 0.000 2.857 342 T HA -0.045 4.305 4.350 0.000 0.000 0.266 342 T C 2.150 176.597 174.700 -0.422 0.000 1.048 342 T CA 0.784 62.698 62.100 -0.309 0.000 1.139 342 T CB -0.110 68.624 68.868 -0.224 0.000 0.874 342 T HN -0.035 nan 8.240 nan 0.000 0.455 343 V N 1.909 121.589 119.914 -0.390 0.000 2.343 343 V HA -0.184 3.936 4.120 0.000 0.000 0.247 343 V C 2.413 178.327 176.094 -0.300 0.000 1.051 343 V CA 1.905 64.011 62.300 -0.322 0.000 1.036 343 V CB -0.617 30.992 31.823 -0.355 0.000 0.654 343 V HN 0.449 nan 8.190 nan 0.000 0.451 344 D N -0.149 120.061 120.400 -0.317 0.000 2.104 344 D HA -0.207 4.433 4.640 0.000 0.000 0.194 344 D C 1.950 178.124 176.300 -0.210 0.000 0.994 344 D CA 1.444 55.303 54.000 -0.233 0.000 0.830 344 D CB -0.162 40.506 40.800 -0.220 0.000 0.959 344 D HN 0.300 nan 8.370 nan 0.000 0.452 345 L N 0.373 121.451 121.223 -0.241 0.000 2.093 345 L HA -0.084 4.256 4.340 0.000 0.000 0.208 345 L C 1.680 178.396 176.870 -0.256 0.000 1.085 345 L CA 1.953 56.659 54.840 -0.223 0.000 0.755 345 L CB -0.708 41.212 42.059 -0.230 0.000 0.904 345 L HN 0.061 nan 8.230 nan 0.000 0.435 346 D N -0.854 119.333 120.400 -0.355 0.000 2.144 346 D HA -0.233 4.408 4.640 0.000 0.000 0.199 346 D C 1.918 178.094 176.300 -0.206 0.000 0.984 346 D CA 1.504 55.285 54.000 -0.364 0.000 0.834 346 D CB 0.029 40.486 40.800 -0.572 0.000 0.955 346 D HN 0.547 nan 8.370 nan 0.000 0.465 347 E N -0.177 119.925 120.200 -0.163 0.000 2.106 347 E HA -0.111 4.239 4.350 0.000 0.000 0.192 347 E C 2.165 178.705 176.600 -0.100 0.000 0.984 347 E CA 0.851 57.188 56.400 -0.104 0.000 0.806 347 E CB -0.139 29.510 29.700 -0.086 0.000 0.750 347 E HN 0.397 nan 8.360 nan 0.000 0.458 348 A N 0.991 123.742 122.820 -0.116 0.000 1.930 348 A HA -0.118 4.202 4.320 0.000 0.000 0.217 348 A C 2.488 180.016 177.584 -0.093 0.000 1.175 348 A CA 0.933 52.910 52.037 -0.100 0.000 0.627 348 A CB -0.559 18.379 19.000 -0.104 0.000 0.815 348 A HN 0.100 nan 8.150 nan 0.000 0.443 349 V N 0.139 119.983 119.914 -0.116 0.000 2.295 349 V HA -0.346 3.774 4.120 0.000 0.000 0.246 349 V C 2.645 178.690 176.094 -0.081 0.000 1.049 349 V CA 2.294 64.531 62.300 -0.104 0.000 1.024 349 V CB -0.979 30.759 31.823 -0.142 0.000 0.648 349 V HN 0.642 nan 8.190 nan 0.000 0.447 350 Q N -0.590 119.157 119.800 -0.087 0.000 2.112 350 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 350 Q C 2.544 178.524 176.000 -0.033 0.000 0.987 350 Q CA 1.475 57.240 55.803 -0.064 0.000 0.858 350 Q CB -0.260 28.444 28.738 -0.056 0.000 0.905 350 Q HN 0.458 nan 8.270 nan 0.000 0.420 351 R N 0.254 120.736 120.500 -0.030 0.000 2.081 351 R HA -0.055 4.285 4.340 0.000 0.000 0.235 351 R C 2.120 178.444 176.300 0.039 0.000 1.131 351 R CA 1.371 57.468 56.100 -0.004 0.000 0.960 351 R CB -1.145 29.136 30.300 -0.031 0.000 0.856 351 R HN 0.311 nan 8.270 nan 0.000 0.436 352 A N 0.999 123.832 122.820 0.022 0.000 1.902 352 A HA -0.083 4.238 4.320 0.000 0.000 0.217 352 A C 2.383 180.049 177.584 0.136 0.000 1.181 352 A CA 1.120 53.209 52.037 0.088 0.000 0.623 352 A CB -0.554 18.468 19.000 0.037 0.000 0.818 352 A HN 0.204 nan 8.150 nan 0.000 0.443 353 L N -0.941 120.299 121.223 0.028 0.000 2.093 353 L HA -0.179 4.161 4.340 0.000 0.000 0.208 353 L C 2.566 179.403 176.870 -0.055 0.000 1.085 353 L CA 1.447 56.249 54.840 -0.064 0.000 0.755 353 L CB -0.543 41.417 42.059 -0.164 0.000 0.904 353 L HN 0.475 nan 8.230 nan 0.000 0.435 354 E N -0.266 119.939 120.200 0.007 0.000 2.051 354 E HA -0.251 4.099 4.350 0.000 0.000 0.192 354 E C 1.977 178.627 176.600 0.084 0.000 0.991 354 E CA 1.434 57.848 56.400 0.023 0.000 0.799 354 E CB -0.142 29.581 29.700 0.037 0.000 0.748 354 E HN 0.374 nan 8.360 nan 0.000 0.449 355 F N 1.374 121.329 119.950 0.008 0.000 2.113 355 F HA -0.137 4.390 4.527 0.000 0.000 0.297 355 F C 2.148 177.989 175.800 0.070 0.000 1.103 355 F CA 1.477 59.504 58.000 0.045 0.000 1.248 355 F CB -0.389 38.654 39.000 0.071 0.000 0.999 355 F HN -0.051 nan 8.300 nan 0.000 0.475 356 A N 0.296 123.167 122.820 0.085 0.000 1.933 356 A HA -0.242 4.078 4.320 0.000 0.000 0.218 356 A C 2.307 179.919 177.584 0.046 0.000 1.175 356 A CA 1.920 53.975 52.037 0.030 0.000 0.628 356 A CB -0.891 18.294 19.000 0.308 0.000 0.814 356 A HN 0.517 nan 8.150 nan 0.000 0.444 357 K N -0.111 120.300 120.400 0.019 0.000 2.097 357 K HA -0.150 4.171 4.320 0.000 0.000 0.205 357 K C 2.123 178.710 176.600 -0.022 0.000 1.050 357 K CA 1.680 57.992 56.287 0.042 0.000 0.938 357 K CB -0.145 32.303 32.500 -0.087 0.000 0.718 357 K HN 0.475 nan 8.250 nan 0.000 0.442 358 K N 0.573 120.915 120.400 -0.097 0.000 2.031 358 K HA -0.142 4.178 4.320 0.000 0.000 0.205 358 K C 2.104 178.598 176.600 -0.177 0.000 1.049 358 K CA 1.250 57.469 56.287 -0.114 0.000 0.939 358 K CB -0.011 32.426 32.500 -0.105 0.000 0.717 358 K HN 0.036 nan 8.250 nan 0.000 0.438 359 E N 0.097 120.080 120.200 -0.361 0.000 2.106 359 E HA -0.137 4.213 4.350 0.000 0.000 0.192 359 E C 1.211 177.697 176.600 -0.190 0.000 0.984 359 E CA 1.479 57.652 56.400 -0.378 0.000 0.806 359 E CB 0.005 29.212 29.700 -0.822 0.000 0.750 359 E HN 0.608 nan 8.360 nan 0.000 0.458 360 G N 0.736 109.455 108.800 -0.135 0.000 2.234 360 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 360 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 360 G C 0.652 175.500 174.900 -0.088 0.000 0.987 360 G CA 0.502 45.558 45.100 -0.074 0.000 0.625 360 G HN 0.351 nan 8.290 nan 0.000 0.532 361 N N 0.632 119.273 118.700 -0.099 0.000 2.451 361 N HA 0.198 4.939 4.740 0.000 0.000 0.271 361 N C -0.692 174.768 175.510 -0.083 0.000 1.410 361 N CA 0.213 53.213 53.050 -0.084 0.000 0.884 361 N CB 1.222 39.672 38.487 -0.062 0.000 1.332 361 N HN 0.260 nan 8.380 nan 0.000 0.498 362 T N 1.453 115.959 114.554 -0.079 0.000 2.792 362 T HA 0.312 4.662 4.350 0.000 0.000 0.280 362 T C -0.419 174.269 174.700 -0.021 0.000 0.990 362 T CA -0.432 61.646 62.100 -0.038 0.000 0.960 362 T CB 1.923 70.821 68.868 0.051 0.000 0.939 362 T HN 0.027 nan 8.240 nan 0.000 0.439 363 L N 5.673 126.879 121.223 -0.027 0.000 2.265 363 L HA 0.650 4.991 4.340 0.000 0.000 0.288 363 L C -0.888 176.003 176.870 0.035 0.000 1.058 363 L CA -0.185 54.645 54.840 -0.018 0.000 0.809 363 L CB 0.632 42.690 42.059 -0.002 0.000 1.179 363 L HN 0.408 nan 8.230 nan 0.000 0.429 364 V N 7.031 126.998 119.914 0.087 0.000 2.448 364 V HA 0.533 4.653 4.120 0.000 0.000 0.295 364 V C 0.009 176.132 176.094 0.049 0.000 1.025 364 V CA -0.401 61.955 62.300 0.093 0.000 0.859 364 V CB 1.593 33.518 31.823 0.170 0.000 0.988 364 V HN 0.660 nan 8.190 nan 0.000 0.431 365 I N 4.467 125.031 120.570 -0.010 0.000 2.608 365 I HA 0.630 4.801 4.170 0.000 0.000 0.295 365 I C -0.921 175.135 176.117 -0.100 0.000 1.049 365 I CA -0.870 60.401 61.300 -0.050 0.000 1.063 365 I CB 2.451 40.412 38.000 -0.066 0.000 1.248 365 I HN 0.260 nan 8.210 nan 0.000 0.424 366 V N 4.303 124.144 119.914 -0.121 0.000 2.525 366 V HA 0.718 4.838 4.120 0.000 0.000 0.299 366 V C -0.238 175.736 176.094 -0.199 0.000 1.034 366 V CA -0.193 62.016 62.300 -0.152 0.000 0.863 366 V CB 1.871 33.620 31.823 -0.123 0.000 0.999 366 V HN 0.916 nan 8.190 nan 0.000 0.423 367 T N 2.877 117.288 114.554 -0.239 0.000 2.647 367 T HA 0.845 5.195 4.350 0.000 0.000 0.302 367 T C -1.485 173.086 174.700 -0.215 0.000 1.389 367 T CA 0.404 62.343 62.100 -0.269 0.000 1.037 367 T CB 1.751 70.346 68.868 -0.456 0.000 1.755 367 T HN 1.135 nan 8.240 nan 0.000 0.467 368 A N 0.397 123.127 122.820 -0.150 0.000 2.479 368 A HA 0.681 5.001 4.320 0.000 0.000 0.296 368 A C 0.398 177.971 177.584 -0.019 0.000 1.121 368 A CA 0.098 52.061 52.037 -0.124 0.000 0.743 368 A CB 1.288 20.206 19.000 -0.136 0.000 1.323 368 A HN 0.867 nan 8.150 nan 0.000 0.415 369 D N -0.463 119.889 120.400 -0.081 0.000 2.249 369 D HA 0.108 4.748 4.640 0.000 0.000 0.205 369 D C 0.462 176.660 176.300 -0.170 0.000 0.962 369 D CA 1.896 55.971 54.000 0.125 0.000 0.860 369 D CB -0.285 40.690 40.800 0.292 0.000 0.955 369 D HN 0.807 nan 8.370 nan 0.000 0.505 370 H N -2.663 116.238 119.070 -0.282 0.000 2.917 370 H HA 0.714 5.271 4.556 0.000 0.000 0.299 370 H C -1.210 173.880 175.328 -0.397 0.000 1.418 370 H CA -0.873 54.711 56.048 -0.773 0.000 1.138 370 H CB 0.665 30.090 29.762 -0.562 0.000 1.830 370 H HN 0.066 nan 8.280 nan 0.000 0.514 371 A N 0.134 122.903 122.820 -0.084 0.000 2.240 371 A HA 0.573 4.894 4.320 0.000 0.000 0.292 371 A C -0.433 177.257 177.584 0.178 0.000 1.121 371 A CA -0.091 52.002 52.037 0.094 0.000 0.851 371 A CB 0.476 19.590 19.000 0.189 0.000 1.167 371 A HN 0.803 nan 8.150 nan 0.000 0.503 372 H N -2.745 116.388 119.070 0.104 0.000 3.476 372 H HA 0.637 5.194 4.556 0.000 0.000 0.317 372 H C 1.026 176.412 175.328 0.097 0.000 1.674 372 H CA 0.229 56.343 56.048 0.111 0.000 1.247 372 H CB 1.520 31.317 29.762 0.058 0.000 1.740 372 H HN 0.590 nan 8.280 nan 0.000 0.667 373 A N 0.239 123.400 122.820 0.568 0.000 1.903 373 A HA 0.029 4.349 4.320 0.000 0.000 0.213 373 A C 0.875 178.495 177.584 0.061 0.000 1.185 373 A CA 0.939 53.162 52.037 0.311 0.000 0.628 373 A CB -0.756 18.512 19.000 0.447 0.000 0.830 373 A HN 0.567 nan 8.150 nan 0.000 0.446 374 S N 0.314 115.967 115.700 -0.079 0.000 2.552 374 S HA 0.273 4.743 4.470 0.000 0.000 0.289 374 S C -0.281 174.179 174.600 -0.234 0.000 1.304 374 S CA -0.072 57.859 58.200 -0.447 0.000 1.063 374 S CB 0.283 63.196 63.200 -0.478 0.000 0.848 374 S HN 0.510 nan 8.310 nan 0.000 0.499 375 Q N 1.772 121.414 119.800 -0.264 0.000 2.372 375 Q HA 0.524 4.865 4.340 0.000 0.000 0.273 375 Q C -0.950 174.988 176.000 -0.105 0.000 1.078 375 Q CA -0.671 55.061 55.803 -0.119 0.000 0.806 375 Q CB 2.214 30.913 28.738 -0.065 0.000 1.332 375 Q HN 0.751 nan 8.270 nan 0.000 0.435 376 I N 2.645 123.187 120.570 -0.048 0.000 2.342 376 I HA 0.304 4.474 4.170 0.000 0.000 0.291 376 I C 0.031 176.141 176.117 -0.012 0.000 1.010 376 I CA -0.586 60.701 61.300 -0.022 0.000 1.308 376 I CB 0.779 38.781 38.000 0.003 0.000 1.400 376 I HN 0.324 nan 8.210 nan 0.000 0.488 377 V N 2.990 122.900 119.914 -0.007 0.000 3.141 377 V HA 0.845 4.965 4.120 0.000 0.000 0.312 377 V C 0.225 176.321 176.094 0.003 0.000 1.157 377 V CA -1.189 61.110 62.300 -0.001 0.000 1.041 377 V CB 1.479 33.302 31.823 -0.001 0.000 1.071 377 V HN 0.758 nan 8.190 nan 0.000 0.441 378 A N 1.320 124.141 122.820 0.001 0.000 2.531 378 A HA 0.459 4.779 4.320 0.000 0.000 0.236 378 A C -1.293 176.289 177.584 -0.003 0.000 1.062 378 A CA -0.309 51.727 52.037 -0.001 0.000 0.760 378 A CB -0.546 18.452 19.000 -0.003 0.000 0.995 378 A HN 0.854 nan 8.150 nan 0.000 0.501 379 P HA -0.155 nan 4.420 nan 0.000 0.217 379 P C 0.494 177.784 177.300 -0.017 0.000 1.148 379 P CA 1.738 64.835 63.100 -0.005 0.000 0.828 379 P CB 0.085 31.782 31.700 -0.004 0.000 0.783 380 D N -2.722 117.664 120.400 -0.023 0.000 2.358 380 D HA 0.001 4.641 4.640 0.000 0.000 0.224 380 D C -0.104 176.167 176.300 -0.049 0.000 1.123 380 D CA 0.075 54.051 54.000 -0.039 0.000 0.833 380 D CB -1.199 39.581 40.800 -0.034 0.000 0.946 380 D HN -0.039 nan 8.370 nan 0.000 0.505 381 T N 0.826 115.358 114.554 -0.036 0.000 2.940 381 T HA 0.098 4.449 4.350 0.000 0.000 0.309 381 T C 0.085 174.746 174.700 -0.066 0.000 1.056 381 T CA 0.149 62.230 62.100 -0.032 0.000 1.137 381 T CB 0.869 69.731 68.868 -0.009 0.000 0.976 381 T HN 0.000 nan 8.240 nan 0.000 0.547 382 K N 1.969 122.329 120.400 -0.066 0.000 2.521 382 K HA 0.613 4.933 4.320 0.000 0.000 0.248 382 K C -0.724 175.891 176.600 0.025 0.000 0.978 382 K CA -0.320 55.895 56.287 -0.120 0.000 0.947 382 K CB 0.727 33.120 32.500 -0.179 0.000 1.165 382 K HN 0.684 nan 8.250 nan 0.000 0.445 383 A N 3.800 126.673 122.820 0.088 0.000 2.330 383 A HA 0.631 4.951 4.320 0.000 0.000 0.329 383 A C -1.896 175.815 177.584 0.213 0.000 1.135 383 A CA -1.329 50.786 52.037 0.130 0.000 0.817 383 A CB 0.672 19.732 19.000 0.101 0.000 1.269 383 A HN 0.655 nan 8.150 nan 0.000 0.469 384 P HA 0.070 nan 4.420 nan 0.000 0.231 384 P C 0.905 178.386 177.300 0.301 0.000 1.168 384 P CA 1.240 64.513 63.100 0.288 0.000 0.779 384 P CB 0.402 32.204 31.700 0.171 0.000 0.844 385 G N 0.525 109.466 108.800 0.235 0.000 3.227 385 G HA2 0.518 4.479 3.960 0.000 0.000 0.171 385 G HA3 0.518 4.479 3.960 0.000 0.000 0.171 385 G C -0.601 174.446 174.900 0.247 0.000 1.463 385 G CA -0.496 44.735 45.100 0.220 0.000 1.016 385 G HN 0.055 nan 8.290 nan 0.000 0.594 386 L N 1.031 122.390 121.223 0.226 0.000 2.322 386 L HA 0.596 4.936 4.340 0.000 0.000 0.281 386 L C 0.056 177.071 176.870 0.242 0.000 1.014 386 L CA -0.683 54.282 54.840 0.208 0.000 0.815 386 L CB 2.091 44.243 42.059 0.154 0.000 1.247 386 L HN 0.678 nan 8.230 nan 0.000 0.421 387 T N -0.168 114.489 114.554 0.172 0.000 2.883 387 T HA 0.651 5.001 4.350 0.000 0.000 0.296 387 T C -0.967 173.808 174.700 0.125 0.000 1.117 387 T CA -0.854 61.340 62.100 0.157 0.000 1.006 387 T CB 2.540 71.463 68.868 0.092 0.000 1.191 387 T HN 0.626 nan 8.240 nan 0.000 0.508 388 Q N -0.013 119.857 119.800 0.117 0.000 2.352 388 Q HA 0.617 4.957 4.340 0.000 0.000 0.270 388 Q C -1.853 174.191 176.000 0.074 0.000 1.006 388 Q CA -0.926 54.930 55.803 0.088 0.000 0.880 388 Q CB 2.103 30.900 28.738 0.098 0.000 1.392 388 Q HN 1.180 nan 8.270 nan 0.000 0.401 389 A N 3.741 126.596 122.820 0.057 0.000 2.309 389 A HA 0.765 5.085 4.320 0.000 0.000 0.298 389 A C -1.229 176.399 177.584 0.074 0.000 1.165 389 A CA -0.352 51.719 52.037 0.056 0.000 0.821 389 A CB 0.459 19.480 19.000 0.036 0.000 1.102 389 A HN 0.633 nan 8.150 nan 0.000 0.500 390 L N 2.079 123.365 121.223 0.104 0.000 2.401 390 L HA 0.381 4.722 4.340 0.000 0.000 0.266 390 L C -0.404 176.565 176.870 0.166 0.000 0.991 390 L CA -0.725 54.217 54.840 0.170 0.000 0.818 390 L CB 2.117 44.330 42.059 0.256 0.000 1.321 390 L HN 0.607 nan 8.230 nan 0.000 0.413 391 N N 1.584 120.382 118.700 0.164 0.000 2.415 391 N HA 0.195 4.936 4.740 0.000 0.000 0.246 391 N C -0.100 175.336 175.510 -0.123 0.000 1.078 391 N CA -0.153 52.916 53.050 0.031 0.000 0.942 391 N CB 1.271 39.761 38.487 0.005 0.000 1.140 391 N HN 0.720 nan 8.380 nan 0.000 0.501 392 T N -1.284 113.164 114.554 -0.176 0.000 2.788 392 T HA 0.141 4.491 4.350 0.000 0.000 0.280 392 T C 1.433 175.902 174.700 -0.385 0.000 0.984 392 T CA -0.464 61.386 62.100 -0.416 0.000 0.972 392 T CB 1.302 70.054 68.868 -0.193 0.000 1.039 392 T HN 0.362 nan 8.240 nan 0.000 0.530 393 K N 0.140 120.293 120.400 -0.411 0.000 2.218 393 K HA -0.163 4.157 4.320 0.000 0.000 0.205 393 K C 1.454 177.960 176.600 -0.157 0.000 1.046 393 K CA 1.898 58.032 56.287 -0.254 0.000 0.933 393 K CB -0.440 31.945 32.500 -0.192 0.000 0.728 393 K HN 0.606 nan 8.250 nan 0.000 0.454 394 D N -0.552 119.768 120.400 -0.133 0.000 2.348 394 D HA -0.001 4.639 4.640 0.000 0.000 0.216 394 D C 0.854 177.109 176.300 -0.076 0.000 0.970 394 D CA 1.230 55.178 54.000 -0.087 0.000 0.889 394 D CB 0.195 40.955 40.800 -0.066 0.000 0.912 394 D HN 0.512 nan 8.370 nan 0.000 0.524 395 G N 0.536 109.282 108.800 -0.091 0.000 2.149 395 G HA2 -0.074 3.887 3.960 0.000 0.000 0.235 395 G HA3 -0.074 3.887 3.960 0.000 0.000 0.235 395 G C 0.190 175.060 174.900 -0.051 0.000 1.018 395 G CA 0.242 45.301 45.100 -0.069 0.000 0.728 395 G HN 0.651 nan 8.290 nan 0.000 0.508 396 A N -1.263 121.526 122.820 -0.052 0.000 2.479 396 A HA 0.906 5.226 4.320 0.000 0.000 0.296 396 A C -0.187 177.386 177.584 -0.018 0.000 1.121 396 A CA -0.327 51.692 52.037 -0.030 0.000 0.743 396 A CB 2.014 20.998 19.000 -0.026 0.000 1.323 396 A HN 1.198 nan 8.150 nan 0.000 0.415 397 V N 1.871 121.784 119.914 -0.002 0.000 2.465 397 V HA 0.461 4.581 4.120 0.000 0.000 0.279 397 V C 0.180 176.291 176.094 0.028 0.000 1.045 397 V CA -0.029 62.281 62.300 0.017 0.000 0.938 397 V CB 1.170 33.002 31.823 0.015 0.000 0.986 397 V HN 0.898 nan 8.190 nan 0.000 0.467 398 M N 5.677 125.311 119.600 0.056 0.000 2.383 398 M HA 0.662 5.142 4.480 0.000 0.000 0.325 398 M C -1.558 174.781 176.300 0.065 0.000 1.092 398 M CA -0.437 54.900 55.300 0.061 0.000 0.961 398 M CB 1.865 34.520 32.600 0.092 0.000 1.672 398 M HN 0.412 nan 8.290 nan 0.000 0.438 399 V N 6.010 125.950 119.914 0.043 0.000 2.459 399 V HA 0.492 4.612 4.120 0.000 0.000 0.295 399 V C -0.300 175.810 176.094 0.026 0.000 1.029 399 V CA -0.520 61.804 62.300 0.039 0.000 0.874 399 V CB 1.815 33.653 31.823 0.024 0.000 0.985 399 V HN 0.951 nan 8.190 nan 0.000 0.438 400 M N 3.346 122.966 119.600 0.032 0.000 2.404 400 M HA 0.537 5.017 4.480 0.000 0.000 0.338 400 M C -0.239 176.041 176.300 -0.033 0.000 1.150 400 M CA -0.149 55.131 55.300 -0.033 0.000 1.016 400 M CB 2.098 34.689 32.600 -0.015 0.000 1.672 400 M HN 0.627 nan 8.290 nan 0.000 0.448 401 S N 1.722 117.319 115.700 -0.172 0.000 2.521 401 S HA 0.658 5.128 4.470 0.000 0.000 0.295 401 S C -1.875 172.553 174.600 -0.287 0.000 1.098 401 S CA -0.519 57.633 58.200 -0.080 0.000 0.999 401 S CB 0.797 63.980 63.200 -0.028 0.000 1.034 401 S HN 0.525 nan 8.310 nan 0.000 0.483 402 Y N 2.214 122.554 120.300 0.067 0.000 2.447 402 Y HA 0.526 5.076 4.550 0.000 0.000 0.325 402 Y C 0.993 176.946 175.900 0.090 0.000 0.976 402 Y CA -0.705 57.442 58.100 0.079 0.000 1.280 402 Y CB 1.879 40.381 38.460 0.071 0.000 1.104 402 Y HN 0.836 nan 8.280 nan 0.000 0.486 403 G N 1.588 110.493 108.800 0.176 0.000 4.100 403 G HA2 0.003 3.964 3.960 0.000 0.000 0.294 403 G HA3 0.003 3.964 3.960 0.000 0.000 0.294 403 G C 0.149 175.126 174.900 0.129 0.000 1.040 403 G CA -0.408 44.779 45.100 0.146 0.000 0.829 403 G HN 0.585 nan 8.290 nan 0.000 0.505 404 N N -0.844 117.946 118.700 0.149 0.000 2.238 404 N HA 0.230 4.971 4.740 0.000 0.000 0.235 404 N C -0.251 175.329 175.510 0.116 0.000 1.209 404 N CA -0.446 52.678 53.050 0.123 0.000 0.879 404 N CB 0.995 39.556 38.487 0.124 0.000 1.136 404 N HN -0.009 nan 8.380 nan 0.000 0.517 405 S N -0.512 115.261 115.700 0.120 0.000 2.592 405 S HA 0.238 4.709 4.470 0.000 0.000 0.275 405 S C -0.300 174.348 174.600 0.080 0.000 1.169 405 S CA -0.566 57.692 58.200 0.097 0.000 0.958 405 S CB 0.954 64.220 63.200 0.111 0.000 1.095 405 S HN 0.197 nan 8.310 nan 0.000 0.471 406 E N 1.949 122.181 120.200 0.054 0.000 2.371 406 E HA 0.044 4.394 4.350 0.000 0.000 0.194 406 E C 0.217 176.833 176.600 0.028 0.000 1.012 406 E CA 0.316 56.735 56.400 0.032 0.000 0.860 406 E CB 0.239 29.947 29.700 0.014 0.000 0.811 406 E HN 0.687 nan 8.360 nan 0.000 0.502 407 E N 1.135 121.357 120.200 0.037 0.000 2.397 407 E HA -0.026 4.325 4.350 0.000 0.000 0.254 407 E C 0.058 176.682 176.600 0.040 0.000 1.231 407 E CA -0.183 56.236 56.400 0.031 0.000 0.954 407 E CB 0.421 30.140 29.700 0.031 0.000 1.024 407 E HN -0.014 nan 8.360 nan 0.000 0.481 408 D N 0.183 120.602 120.400 0.032 0.000 2.117 408 D HA -0.106 4.534 4.640 0.000 0.000 0.197 408 D C 0.660 176.998 176.300 0.063 0.000 0.987 408 D CA 1.212 55.235 54.000 0.037 0.000 0.829 408 D CB 0.108 40.924 40.800 0.026 0.000 0.961 408 D HN 0.156 nan 8.370 nan 0.000 0.460 409 S N 0.222 115.969 115.700 0.079 0.000 2.508 409 S HA 0.169 4.640 4.470 0.000 0.000 0.284 409 S C -0.273 174.460 174.600 0.221 0.000 1.192 409 S CA -0.975 57.313 58.200 0.148 0.000 1.070 409 S CB 0.764 64.019 63.200 0.092 0.000 1.004 409 S HN -0.091 nan 8.310 nan 0.000 0.493 410 Q N 2.626 122.607 119.800 0.302 0.000 2.394 410 Q HA 0.361 4.702 4.340 0.000 0.000 0.248 410 Q C -0.095 176.167 176.000 0.437 0.000 0.992 410 Q CA -0.017 55.983 55.803 0.329 0.000 0.888 410 Q CB 0.626 29.578 28.738 0.357 0.000 1.257 410 Q HN 0.683 nan 8.270 nan 0.000 0.462 411 E N 0.316 120.686 120.200 0.283 0.000 2.299 411 E HA 0.313 4.663 4.350 0.000 0.000 0.260 411 E C -0.454 176.137 176.600 -0.016 0.000 0.944 411 E CA -0.703 55.792 56.400 0.158 0.000 0.815 411 E CB 0.780 30.529 29.700 0.082 0.000 1.252 411 E HN 0.470 nan 8.360 nan 0.000 0.418 412 H N -0.107 118.785 119.070 -0.298 0.000 2.836 412 H HA 0.200 4.757 4.556 0.000 0.000 0.368 412 H C 0.382 175.642 175.328 -0.113 0.000 1.164 412 H CA 0.207 56.006 56.048 -0.415 0.000 1.425 412 H CB 0.690 30.162 29.762 -0.484 0.000 1.414 412 H HN 0.394 nan 8.280 nan 0.000 0.614 413 T N -1.622 113.006 114.554 0.123 0.000 2.916 413 T HA 0.373 4.723 4.350 0.000 0.000 0.292 413 T C 1.092 175.944 174.700 0.253 0.000 1.064 413 T CA -0.577 61.622 62.100 0.165 0.000 1.011 413 T CB 1.699 70.657 68.868 0.150 0.000 1.152 413 T HN 0.619 nan 8.240 nan 0.000 0.510 414 G N 0.177 109.127 108.800 0.249 0.000 3.042 414 G HA2 0.219 4.179 3.960 0.000 0.000 0.212 414 G HA3 0.219 4.179 3.960 0.000 0.000 0.212 414 G C 0.593 175.658 174.900 0.275 0.000 1.166 414 G CA -0.048 45.243 45.100 0.318 0.000 0.767 414 G HN 0.871 nan 8.290 nan 0.000 0.546 415 S N 0.768 116.621 115.700 0.256 0.000 2.558 415 S HA 0.150 4.620 4.470 0.000 0.000 0.288 415 S C 1.011 175.767 174.600 0.260 0.000 1.318 415 S CA -0.453 57.866 58.200 0.200 0.000 1.056 415 S CB 0.318 63.623 63.200 0.175 0.000 0.853 415 S HN 0.621 nan 8.310 nan 0.000 0.505 416 Q N 2.769 122.655 119.800 0.143 0.000 2.524 416 Q HA 0.436 4.776 4.340 0.000 0.000 0.246 416 Q C -0.363 175.797 176.000 0.267 0.000 1.063 416 Q CA -0.395 55.510 55.803 0.171 0.000 0.945 416 Q CB 0.124 28.941 28.738 0.132 0.000 1.292 416 Q HN 0.573 nan 8.270 nan 0.000 0.518 417 L N -2.902 118.521 121.223 0.333 0.000 2.491 417 L HA 0.583 4.923 4.340 0.000 0.000 0.254 417 L C -0.525 176.422 176.870 0.129 0.000 1.048 417 L CA -1.408 53.568 54.840 0.227 0.000 0.855 417 L CB 1.558 43.757 42.059 0.233 0.000 1.466 417 L HN 0.721 nan 8.230 nan 0.000 0.409 418 R N 0.931 121.454 120.500 0.039 0.000 2.585 418 R HA 0.526 4.866 4.340 0.000 0.000 0.275 418 R C -0.956 175.235 176.300 -0.182 0.000 1.018 418 R CA 0.135 56.211 56.100 -0.040 0.000 1.072 418 R CB 0.296 30.581 30.300 -0.026 0.000 0.953 418 R HN 0.847 nan 8.270 nan 0.000 0.419 419 I N 2.695 123.128 120.570 -0.229 0.000 2.647 419 I HA 0.629 4.799 4.170 0.000 0.000 0.295 419 I C -1.550 174.465 176.117 -0.169 0.000 1.078 419 I CA -0.515 60.577 61.300 -0.347 0.000 1.048 419 I CB 2.085 39.703 38.000 -0.637 0.000 1.239 419 I HN 0.811 nan 8.210 nan 0.000 0.421 420 A N 5.396 128.135 122.820 -0.135 0.000 2.498 420 A HA 1.017 5.337 4.320 0.000 0.000 0.298 420 A C -1.380 176.183 177.584 -0.036 0.000 1.075 420 A CA -0.138 51.865 52.037 -0.057 0.000 0.714 420 A CB 1.815 20.796 19.000 -0.032 0.000 1.299 420 A HN 1.230 nan 8.150 nan 0.000 0.407 421 A N -0.152 122.675 122.820 0.012 0.000 2.602 421 A HA 0.804 5.124 4.320 0.000 0.000 0.290 421 A C -1.881 175.769 177.584 0.110 0.000 1.114 421 A CA -0.404 51.656 52.037 0.038 0.000 0.683 421 A CB 1.201 20.206 19.000 0.008 0.000 1.281 421 A HN 2.048 nan 8.150 nan 0.000 0.416 422 Y N -0.020 120.272 120.300 -0.013 0.000 2.441 422 Y HA 0.576 5.126 4.550 0.001 0.000 0.334 422 Y C 0.141 176.035 175.900 -0.010 0.000 1.061 422 Y CA 0.562 58.657 58.100 -0.008 0.000 1.032 422 Y CB 1.494 39.952 38.460 -0.004 0.000 1.266 422 Y HN 2.425 nan 8.280 nan 0.000 0.441 423 G N 4.531 112.754 108.800 -0.961 0.000 2.422 423 G HA2 -0.062 3.898 3.960 0.000 0.000 0.607 423 G HA3 -0.062 3.898 3.960 0.000 0.000 0.607 423 G C -3.189 171.494 174.900 -0.362 0.000 1.270 423 G CA -1.039 43.593 45.100 -0.779 0.000 0.992 423 G HN 0.534 nan 8.290 nan 0.000 0.499 424 P HA 0.217 nan 4.420 nan 0.000 0.261 424 P C 0.350 177.593 177.300 -0.096 0.000 1.173 424 P CA 1.066 64.048 63.100 -0.196 0.000 0.760 424 P CB -0.020 31.636 31.700 -0.073 0.000 0.783 425 H N 0.673 119.694 119.070 -0.082 0.000 3.211 425 H HA -0.229 4.327 4.556 0.000 0.000 0.240 425 H C 1.333 176.634 175.328 -0.045 0.000 1.148 425 H CA 0.911 56.928 56.048 -0.051 0.000 1.160 425 H CB -1.785 27.955 29.762 -0.037 0.000 1.232 425 H HN 0.575 nan 8.280 nan 0.000 0.321 426 A N 0.782 123.588 122.820 -0.023 0.000 2.070 426 A HA 0.106 4.427 4.320 0.000 0.000 0.220 426 A C 2.547 180.131 177.584 0.000 0.000 1.159 426 A CA 1.730 53.756 52.037 -0.018 0.000 0.656 426 A CB -0.497 18.464 19.000 -0.066 0.000 0.800 426 A HN 0.585 nan 8.150 nan 0.000 0.453 427 A N 0.399 123.215 122.820 -0.007 0.000 2.076 427 A HA -0.172 4.148 4.320 0.000 0.000 0.220 427 A C 1.605 179.210 177.584 0.035 0.000 1.160 427 A CA 1.516 53.558 52.037 0.009 0.000 0.653 427 A CB -0.534 18.466 19.000 -0.000 0.000 0.801 427 A HN 0.547 nan 8.150 nan 0.000 0.455 428 N N -0.053 118.681 118.700 0.056 0.000 2.521 428 N HA -0.052 4.689 4.740 0.000 0.000 0.188 428 N C 1.303 176.855 175.510 0.071 0.000 1.146 428 N CA 1.313 54.407 53.050 0.073 0.000 0.893 428 N CB 0.242 38.787 38.487 0.096 0.000 0.975 428 N HN 0.583 nan 8.380 nan 0.000 0.451 429 V N -3.026 116.916 119.914 0.047 0.000 3.621 429 V HA 0.254 4.374 4.120 0.000 0.000 0.285 429 V C 0.711 176.824 176.094 0.032 0.000 1.346 429 V CA -0.179 62.143 62.300 0.036 0.000 1.104 429 V CB -0.217 31.600 31.823 -0.010 0.000 0.913 429 V HN -0.239 nan 8.190 nan 0.000 0.432 430 V N 2.140 122.075 119.914 0.036 0.000 2.834 430 V HA 0.788 4.908 4.120 0.000 0.000 0.301 430 V C 1.351 177.472 176.094 0.045 0.000 1.066 430 V CA 0.667 62.987 62.300 0.034 0.000 1.052 430 V CB 0.131 31.971 31.823 0.027 0.000 1.021 430 V HN 1.010 nan 8.190 nan 0.000 0.480 431 G N 2.342 111.169 108.800 0.045 0.000 2.645 431 G HA2 -0.156 3.804 3.960 0.000 0.000 0.239 431 G HA3 -0.156 3.804 3.960 0.000 0.000 0.239 431 G C -0.747 174.195 174.900 0.071 0.000 1.331 431 G CA 0.075 45.206 45.100 0.052 0.000 0.890 431 G HN 1.152 nan 8.290 nan 0.000 0.572 432 L N 1.605 122.873 121.223 0.076 0.000 2.331 432 L HA 0.708 5.049 4.340 0.000 0.000 0.278 432 L C 1.132 178.071 176.870 0.114 0.000 1.106 432 L CA 1.156 56.056 54.840 0.099 0.000 0.824 432 L CB 0.981 43.092 42.059 0.086 0.000 1.142 432 L HN 1.510 nan 8.230 nan 0.000 0.443 433 T N 0.285 114.934 114.554 0.159 0.000 2.804 433 T HA 0.567 4.917 4.350 0.000 0.000 0.290 433 T C -0.991 173.824 174.700 0.192 0.000 1.099 433 T CA -0.875 61.327 62.100 0.171 0.000 1.011 433 T CB 1.393 70.378 68.868 0.196 0.000 1.291 433 T HN 0.559 nan 8.240 nan 0.000 0.523 434 D N -1.062 119.427 120.400 0.149 0.000 2.299 434 D HA 0.312 4.952 4.640 0.000 0.000 0.243 434 D C 1.168 177.477 176.300 0.016 0.000 0.982 434 D CA -0.653 53.371 54.000 0.040 0.000 0.924 434 D CB 2.145 42.949 40.800 0.006 0.000 1.238 434 D HN 0.676 nan 8.370 nan 0.000 0.484 435 Q N 0.291 119.917 119.800 -0.291 0.000 2.181 435 Q HA -0.168 4.172 4.340 0.000 0.000 0.205 435 Q C 1.424 177.469 176.000 0.075 0.000 0.980 435 Q CA 2.037 57.654 55.803 -0.310 0.000 0.862 435 Q CB -0.006 28.441 28.738 -0.485 0.000 0.905 435 Q HN 0.726 nan 8.270 nan 0.000 0.429 436 T N -2.220 112.359 114.554 0.041 0.000 2.995 436 T HA -0.096 4.255 4.350 0.000 0.000 0.269 436 T C 1.196 176.110 174.700 0.357 0.000 1.091 436 T CA 1.028 63.226 62.100 0.163 0.000 1.128 436 T CB -0.148 68.776 68.868 0.093 0.000 0.891 436 T HN 0.229 nan 8.240 nan 0.000 0.492 437 D N 1.091 121.659 120.400 0.280 0.000 2.178 437 D HA -0.040 4.601 4.640 0.000 0.000 0.201 437 D C 1.945 178.449 176.300 0.339 0.000 0.980 437 D CA 0.656 54.848 54.000 0.320 0.000 0.842 437 D CB -0.169 40.757 40.800 0.210 0.000 0.948 437 D HN 0.305 nan 8.370 nan 0.000 0.472 438 L N 0.455 121.879 121.223 0.336 0.000 2.083 438 L HA -0.139 4.201 4.340 0.000 0.000 0.209 438 L C 2.052 179.082 176.870 0.266 0.000 1.083 438 L CA 1.280 56.299 54.840 0.298 0.000 0.752 438 L CB -0.799 41.477 42.059 0.362 0.000 0.899 438 L HN -0.072 nan 8.230 nan 0.000 0.433 439 F N -0.658 119.380 119.950 0.147 0.000 2.069 439 F HA -0.300 4.227 4.527 0.000 0.000 0.298 439 F C 2.095 177.805 175.800 -0.150 0.000 1.113 439 F CA 1.888 59.870 58.000 -0.031 0.000 1.214 439 F CB -0.676 38.204 39.000 -0.199 0.000 0.978 439 F HN 0.144 nan 8.300 nan 0.000 0.474 440 Y N 0.338 120.691 120.300 0.088 0.000 2.274 440 Y HA -0.180 4.370 4.550 0.001 0.000 0.290 440 Y C 2.703 178.535 175.900 -0.113 0.000 1.145 440 Y CA 1.848 59.913 58.100 -0.059 0.000 1.203 440 Y CB -1.247 37.267 38.460 0.090 0.000 0.984 440 Y HN 0.042 nan 8.280 nan 0.000 0.533 441 T N -0.011 114.596 114.554 0.089 0.000 2.746 441 T HA -0.202 4.148 4.350 0.000 0.000 0.267 441 T C 1.951 176.609 174.700 -0.069 0.000 1.039 441 T CA 1.604 63.722 62.100 0.031 0.000 1.142 441 T CB -0.296 68.624 68.868 0.088 0.000 0.866 441 T HN 0.287 nan 8.240 nan 0.000 0.444 442 M N 0.634 120.176 119.600 -0.095 0.000 2.132 442 M HA -0.061 4.419 4.480 0.000 0.000 0.263 442 M C 2.444 178.603 176.300 -0.235 0.000 1.065 442 M CA 1.446 56.675 55.300 -0.119 0.000 1.122 442 M CB -0.346 32.219 32.600 -0.058 0.000 1.365 442 M HN 0.120 nan 8.290 nan 0.000 0.411 443 K N 0.797 120.947 120.400 -0.417 0.000 2.032 443 K HA -0.161 4.159 4.320 0.000 0.000 0.209 443 K C 1.954 178.402 176.600 -0.254 0.000 1.048 443 K CA 1.676 57.705 56.287 -0.431 0.000 0.927 443 K CB -0.104 32.003 32.500 -0.656 0.000 0.712 443 K HN 0.272 nan 8.250 nan 0.000 0.441 444 A N 0.904 123.592 122.820 -0.220 0.000 1.930 444 A HA -0.038 4.282 4.320 0.000 0.000 0.217 444 A C 2.294 179.676 177.584 -0.337 0.000 1.175 444 A CA 1.696 53.606 52.037 -0.212 0.000 0.627 444 A CB -0.661 18.239 19.000 -0.166 0.000 0.815 444 A HN 0.497 nan 8.150 nan 0.000 0.443 445 A N -0.325 122.273 122.820 -0.369 0.000 1.930 445 A HA 0.018 4.338 4.320 0.000 0.000 0.217 445 A C 1.990 179.466 177.584 -0.181 0.000 1.175 445 A CA 1.381 53.168 52.037 -0.417 0.000 0.627 445 A CB -0.510 18.380 19.000 -0.183 0.000 0.815 445 A HN 0.456 nan 8.150 nan 0.000 0.443 446 L N -0.934 120.209 121.223 -0.133 0.000 2.552 446 L HA 0.147 4.488 4.340 0.000 0.000 0.227 446 L C 1.562 178.386 176.870 -0.076 0.000 1.146 446 L CA 0.472 55.264 54.840 -0.079 0.000 0.858 446 L CB -0.327 41.695 42.059 -0.063 0.000 0.969 446 L HN 0.577 nan 8.230 nan 0.000 0.451 447 G N 0.986 109.722 108.800 -0.105 0.000 2.246 447 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 447 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 447 G C 0.109 174.971 174.900 -0.063 0.000 1.055 447 G CA -0.174 44.880 45.100 -0.076 0.000 0.851 447 G HN 0.241 nan 8.290 nan 0.000 0.500 448 L N -0.609 120.562 121.223 -0.087 0.000 2.380 448 L HA 0.554 4.895 4.340 0.000 0.000 0.273 448 L C 0.682 177.520 176.870 -0.054 0.000 1.138 448 L CA -0.283 54.513 54.840 -0.073 0.000 0.832 448 L CB 0.917 42.911 42.059 -0.109 0.000 1.124 448 L HN -0.028 nan 8.230 nan 0.000 0.454 449 K N 0.000 120.384 120.400 -0.027 0.000 2.780 449 K HA 0.000 4.320 4.320 0.000 0.000 0.191 449 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 449 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 449 K HN 0.000 nan 8.250 nan 0.000 0.543