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 3blv_1_E DATA FIRST_RESID 1 DATA SEQUENCE ATAAQAERTL PKKYGGRFTV TLIPGDGVGK EITDSVRTIF EAENIPIDWE DATA SEQUENCE TINIXXXXXK EGVYEAVESL KRNKIGLKGL WHTPADQTGH GSLNVALRKQ DATA SEQUENCE LDIYANVALF KSLKGVKTRI PDIDLIVIRE NTEGEFSGLE HESVPGVVES DATA SEQUENCE LKVXTRPKTE RIARFAFDFA KKYNRKSVTA VHKANIXKLG DGLFRNIITE DATA SEQUENCE IGQKEYPDID VSSIIVDNAS XQAVAKPHQF DVLVTPSXYG TILGNIGAAL DATA SEQUENCE IGGPGLVAGA NFGRDYAVFE PGSRHVGLDI KGQNVANPTA XILSSTLXLN DATA SEQUENCE HLGLNEYATR ISKAVHETIA EGKHTTRDIG GSSSTTDFTN EIINKLST 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 T N 0.027 114.587 114.554 0.010 0.000 2.855 2 T HA 0.530 4.880 4.350 0.000 0.000 0.314 2 T C 0.725 175.430 174.700 0.010 0.000 1.077 2 T CA 1.646 63.753 62.100 0.011 0.000 1.095 2 T CB 0.930 69.805 68.868 0.013 0.000 0.987 2 T HN 2.189 nan 8.240 nan 0.000 0.546 3 A N 2.112 124.938 122.820 0.011 0.000 3.556 3 A HA 0.358 4.678 4.320 0.000 0.000 0.182 3 A C 1.751 179.341 177.584 0.010 0.000 1.301 3 A CA 0.921 52.964 52.037 0.010 0.000 1.202 3 A CB -1.454 17.551 19.000 0.008 0.000 0.862 3 A HN 1.070 nan 8.150 nan 0.000 0.409 4 A N -0.010 122.815 122.820 0.009 0.000 1.843 4 A HA 0.099 4.419 4.320 0.000 0.000 0.213 4 A C 1.886 179.475 177.584 0.009 0.000 1.202 4 A CA 2.112 54.153 52.037 0.007 0.000 0.607 4 A CB -0.722 18.282 19.000 0.006 0.000 0.847 4 A HN 0.658 nan 8.150 nan 0.000 0.445 5 Q N 0.656 120.462 119.800 0.011 0.000 2.230 5 Q HA 0.244 4.584 4.340 0.000 0.000 0.202 5 Q C 1.874 177.884 176.000 0.017 0.000 0.963 5 Q CA 1.034 56.845 55.803 0.015 0.000 0.866 5 Q CB -0.777 27.971 28.738 0.016 0.000 0.931 5 Q HN 0.618 nan 8.270 nan 0.000 0.452 6 A N 1.574 124.404 122.820 0.016 0.000 2.728 6 A HA -0.214 4.106 4.320 0.000 0.000 0.179 6 A C 0.803 178.398 177.584 0.019 0.000 1.066 6 A CA 1.037 53.085 52.037 0.019 0.000 0.950 6 A CB -0.664 18.346 19.000 0.017 0.000 0.840 6 A HN 0.342 nan 8.150 nan 0.000 0.565 7 E N -0.920 119.290 120.200 0.018 0.000 2.202 7 E HA -0.234 4.117 4.350 0.000 0.000 0.214 7 E C 0.512 177.123 176.600 0.020 0.000 1.303 7 E CA 1.174 57.585 56.400 0.018 0.000 0.714 7 E CB -1.493 28.214 29.700 0.012 0.000 1.130 7 E HN 0.758 nan 8.360 nan 0.000 0.356 8 R N -0.898 119.619 120.500 0.027 0.000 2.404 8 R HA 0.112 4.453 4.340 0.000 0.000 0.236 8 R C 1.373 177.700 176.300 0.045 0.000 1.044 8 R CA 0.986 57.106 56.100 0.034 0.000 1.133 8 R CB -0.242 30.082 30.300 0.041 0.000 1.142 8 R HN 0.190 nan 8.270 nan 0.000 0.512 9 T N -3.173 111.405 114.554 0.041 0.000 3.058 9 T HA 0.291 4.641 4.350 0.000 0.000 0.278 9 T C 0.225 174.960 174.700 0.058 0.000 0.974 9 T CA -0.517 61.611 62.100 0.047 0.000 0.893 9 T CB 0.110 68.995 68.868 0.028 0.000 1.138 9 T HN 0.080 nan 8.240 nan 0.000 0.529 10 L N 1.212 122.469 121.223 0.057 0.000 2.567 10 L HA 0.626 4.966 4.340 0.000 0.000 0.238 10 L C -2.469 174.463 176.870 0.104 0.000 1.168 10 L CA -2.572 52.315 54.840 0.078 0.000 0.817 10 L CB -0.307 41.790 42.059 0.063 0.000 1.409 10 L HN -0.140 nan 8.230 nan 0.000 0.502 11 P HA 0.141 nan 4.420 nan 0.000 0.281 11 P C -1.097 176.287 177.300 0.140 0.000 1.252 11 P CA -0.640 62.575 63.100 0.192 0.000 0.778 11 P CB 0.577 32.439 31.700 0.270 0.000 0.895 12 K N 3.071 123.515 120.400 0.072 0.000 2.472 12 K HA -0.076 4.244 4.320 0.000 0.000 0.269 12 K C -0.049 176.475 176.600 -0.127 0.000 1.056 12 K CA 1.228 57.472 56.287 -0.072 0.000 1.158 12 K CB -0.393 32.100 32.500 -0.010 0.000 0.821 12 K HN 0.344 nan 8.250 nan 0.000 0.486 13 K N 3.945 124.094 120.400 -0.418 0.000 2.571 13 K HA 0.255 4.575 4.320 0.000 0.000 0.252 13 K C -1.794 174.472 176.600 -0.558 0.000 0.956 13 K CA -0.583 55.430 56.287 -0.456 0.000 0.822 13 K CB 0.704 32.910 32.500 -0.490 0.000 1.286 13 K HN 0.526 nan 8.250 nan 0.000 0.439 14 Y N 1.373 121.587 120.300 -0.143 0.000 2.346 14 Y HA 0.307 4.857 4.550 0.001 0.000 0.332 14 Y C 0.704 176.535 175.900 -0.116 0.000 0.985 14 Y CA -0.701 57.339 58.100 -0.100 0.000 1.112 14 Y CB 2.473 40.897 38.460 -0.060 0.000 1.170 14 Y HN 0.905 nan 8.280 nan 0.000 0.447 15 G N 2.361 111.200 108.800 0.065 0.000 2.266 15 G HA2 -0.025 3.935 3.960 0.000 0.000 0.269 15 G HA3 -0.025 3.935 3.960 0.000 0.000 0.269 15 G C 1.079 175.942 174.900 -0.063 0.000 0.863 15 G CA 1.066 46.162 45.100 -0.006 0.000 1.268 15 G HN 1.689 nan 8.290 nan 0.000 0.426 16 G N -0.295 108.419 108.800 -0.143 0.000 2.184 16 G HA2 -0.304 3.656 3.960 0.000 0.000 0.264 16 G HA3 -0.304 3.656 3.960 0.000 0.000 0.264 16 G C 0.496 175.235 174.900 -0.268 0.000 0.975 16 G CA 0.787 45.767 45.100 -0.199 0.000 0.642 16 G HN 1.093 nan 8.290 nan 0.000 0.536 17 R N -0.152 120.208 120.500 -0.234 0.000 2.337 17 R HA 0.524 4.864 4.340 0.000 0.000 0.319 17 R C -0.458 175.718 176.300 -0.206 0.000 0.954 17 R CA -0.707 55.288 56.100 -0.175 0.000 0.840 17 R CB 0.692 30.956 30.300 -0.060 0.000 1.164 17 R HN 0.109 nan 8.270 nan 0.000 0.472 18 F N 0.848 120.744 119.950 -0.090 0.000 2.459 18 F HA 0.094 4.621 4.527 0.000 0.000 0.346 18 F C 1.249 176.995 175.800 -0.090 0.000 1.128 18 F CA 0.493 58.439 58.000 -0.091 0.000 1.268 18 F CB 0.918 39.863 39.000 -0.092 0.000 1.161 18 F HN 0.230 nan 8.300 nan 0.000 0.583 19 T N 3.063 117.699 114.554 0.137 0.000 2.893 19 T HA 0.445 4.795 4.350 0.000 0.000 0.324 19 T C -0.375 174.390 174.700 0.108 0.000 1.082 19 T CA -0.474 61.679 62.100 0.088 0.000 0.983 19 T CB 0.526 69.452 68.868 0.097 0.000 1.005 19 T HN 0.219 nan 8.240 nan 0.000 0.475 20 V N 3.415 123.380 119.914 0.085 0.000 2.617 20 V HA 0.390 4.511 4.120 0.000 0.000 0.298 20 V C 0.805 177.043 176.094 0.239 0.000 1.048 20 V CA -0.615 61.778 62.300 0.154 0.000 0.964 20 V CB 1.869 33.780 31.823 0.147 0.000 1.004 20 V HN 0.797 nan 8.190 nan 0.000 0.466 21 T N 5.239 119.912 114.554 0.198 0.000 2.869 21 T HA 0.461 4.812 4.350 0.000 0.000 0.295 21 T C -0.540 174.257 174.700 0.161 0.000 0.987 21 T CA -0.009 62.185 62.100 0.157 0.000 1.109 21 T CB 0.745 69.657 68.868 0.074 0.000 0.932 21 T HN 0.344 nan 8.240 nan 0.000 0.518 22 L N 4.917 126.202 121.223 0.103 0.000 2.343 22 L HA 0.597 4.937 4.340 0.000 0.000 0.278 22 L C -1.112 175.692 176.870 -0.109 0.000 0.996 22 L CA -0.322 54.484 54.840 -0.057 0.000 0.831 22 L CB 0.926 42.882 42.059 -0.171 0.000 1.232 22 L HN 0.635 nan 8.230 nan 0.000 0.413 23 I N 7.958 128.418 120.570 -0.183 0.000 2.502 23 I HA 0.297 4.467 4.170 0.000 0.000 0.276 23 I C -1.708 174.215 176.117 -0.324 0.000 1.057 23 I CA -1.546 59.615 61.300 -0.231 0.000 1.163 23 I CB 1.540 39.343 38.000 -0.327 0.000 1.288 23 I HN 0.476 nan 8.210 nan 0.000 0.479 24 P HA -0.069 nan 4.420 nan 0.000 0.214 24 P C 0.909 178.041 177.300 -0.279 0.000 1.163 24 P CA 1.264 64.218 63.100 -0.242 0.000 0.883 24 P CB 0.222 31.823 31.700 -0.164 0.000 0.788 25 G N -0.640 107.998 108.800 -0.270 0.000 2.693 25 G HA2 -0.151 3.809 3.960 0.000 0.000 0.226 25 G HA3 -0.151 3.809 3.960 0.000 0.000 0.226 25 G C -0.981 173.874 174.900 -0.075 0.000 1.354 25 G CA -0.293 44.607 45.100 -0.334 0.000 0.873 25 G HN 0.150 nan 8.290 nan 0.000 0.562 26 D N 0.868 121.287 120.400 0.032 0.000 2.387 26 D HA 0.572 5.212 4.640 0.000 0.000 0.251 26 D C 1.309 177.628 176.300 0.032 0.000 1.141 26 D CA 1.381 55.437 54.000 0.092 0.000 0.987 26 D CB 0.569 41.492 40.800 0.205 0.000 1.116 26 D HN 1.862 nan 8.370 nan 0.000 0.491 27 G N -0.422 108.393 108.800 0.024 0.000 2.564 27 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 27 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 27 G C 1.081 175.972 174.900 -0.014 0.000 1.242 27 G CA 0.614 45.718 45.100 0.006 0.000 0.951 27 G HN 0.930 nan 8.290 nan 0.000 0.564 28 V N 0.013 119.917 119.914 -0.017 0.000 3.330 28 V HA 0.244 4.365 4.120 0.000 0.000 0.273 28 V C 2.625 178.688 176.094 -0.052 0.000 1.179 28 V CA 2.216 64.498 62.300 -0.031 0.000 1.174 28 V CB -1.313 30.494 31.823 -0.027 0.000 0.794 28 V HN 2.106 nan 8.190 nan 0.000 0.527 29 G N 1.359 110.122 108.800 -0.061 0.000 2.586 29 G HA2 -0.440 3.520 3.960 0.000 0.000 0.218 29 G HA3 -0.440 3.520 3.960 0.000 0.000 0.218 29 G C 1.427 176.258 174.900 -0.115 0.000 1.216 29 G CA 1.432 46.470 45.100 -0.104 0.000 0.786 29 G HN 0.631 nan 8.290 nan 0.000 0.583 30 K N 1.214 121.559 120.400 -0.091 0.000 2.113 30 K HA -0.137 4.184 4.320 0.000 0.000 0.208 30 K C 2.381 178.925 176.600 -0.093 0.000 1.047 30 K CA 2.162 58.394 56.287 -0.092 0.000 0.928 30 K CB -0.391 32.074 32.500 -0.059 0.000 0.716 30 K HN 0.591 nan 8.250 nan 0.000 0.446 31 E N -0.100 120.056 120.200 -0.072 0.000 2.051 31 E HA -0.093 4.257 4.350 0.000 0.000 0.189 31 E C 2.209 178.765 176.600 -0.074 0.000 0.979 31 E CA 1.129 57.492 56.400 -0.061 0.000 0.803 31 E CB -0.261 29.416 29.700 -0.039 0.000 0.761 31 E HN 0.306 nan 8.360 nan 0.000 0.451 32 I N 1.862 122.384 120.570 -0.080 0.000 2.454 32 I HA -0.221 3.950 4.170 0.000 0.000 0.254 32 I C 1.828 177.864 176.117 -0.136 0.000 1.156 32 I CA 1.172 62.422 61.300 -0.084 0.000 1.433 32 I CB -0.077 37.877 38.000 -0.076 0.000 1.082 32 I HN 0.186 nan 8.210 nan 0.000 0.432 33 T N -0.858 113.587 114.554 -0.183 0.000 2.809 33 T HA -0.126 4.225 4.350 0.000 0.000 0.260 33 T C 1.506 176.028 174.700 -0.295 0.000 1.039 33 T CA 1.074 63.005 62.100 -0.283 0.000 1.141 33 T CB -0.428 68.248 68.868 -0.320 0.000 0.869 33 T HN 0.246 nan 8.240 nan 0.000 0.437 34 D N 1.475 121.748 120.400 -0.212 0.000 2.133 34 D HA -0.149 4.491 4.640 0.000 0.000 0.192 34 D C 2.349 178.577 176.300 -0.121 0.000 1.001 34 D CA 1.618 55.522 54.000 -0.160 0.000 0.844 34 D CB -0.725 40.017 40.800 -0.098 0.000 0.944 34 D HN 0.401 nan 8.370 nan 0.000 0.447 35 S N -0.052 115.593 115.700 -0.092 0.000 2.372 35 S HA -0.208 4.263 4.470 0.000 0.000 0.227 35 S C 2.156 176.713 174.600 -0.072 0.000 1.044 35 S CA 1.872 60.042 58.200 -0.050 0.000 1.050 35 S CB -0.470 62.722 63.200 -0.013 0.000 0.901 35 S HN 0.118 nan 8.310 nan 0.000 0.447 36 V N 2.676 122.491 119.914 -0.165 0.000 2.295 36 V HA -0.145 3.975 4.120 0.000 0.000 0.246 36 V C 2.856 178.813 176.094 -0.227 0.000 1.049 36 V CA 2.102 64.244 62.300 -0.263 0.000 1.024 36 V CB -0.864 30.683 31.823 -0.460 0.000 0.648 36 V HN 0.471 nan 8.190 nan 0.000 0.447 37 R N 0.075 120.436 120.500 -0.232 0.000 2.112 37 R HA -0.208 4.133 4.340 0.000 0.000 0.242 37 R C 2.373 178.772 176.300 0.165 0.000 1.137 37 R CA 2.246 58.354 56.100 0.014 0.000 0.944 37 R CB -1.231 29.018 30.300 -0.084 0.000 0.857 37 R HN 0.525 nan 8.270 nan 0.000 0.435 38 T N 1.765 116.362 114.554 0.071 0.000 2.684 38 T HA -0.115 4.235 4.350 0.000 0.000 0.267 38 T C 1.973 176.749 174.700 0.128 0.000 1.036 38 T CA 1.462 63.614 62.100 0.087 0.000 1.148 38 T CB -0.225 68.666 68.868 0.038 0.000 0.863 38 T HN 0.215 nan 8.240 nan 0.000 0.436 39 I N -0.156 120.496 120.570 0.136 0.000 2.454 39 I HA -0.106 4.064 4.170 0.000 0.000 0.254 39 I C 1.994 178.303 176.117 0.320 0.000 1.156 39 I CA 1.071 62.480 61.300 0.182 0.000 1.433 39 I CB -0.388 37.714 38.000 0.171 0.000 1.082 39 I HN 0.133 nan 8.210 nan 0.000 0.432 40 F N 1.729 121.732 119.950 0.087 0.000 2.149 40 F HA -0.135 4.392 4.527 0.000 0.000 0.294 40 F C 2.632 178.455 175.800 0.038 0.000 1.095 40 F CA 1.513 59.559 58.000 0.078 0.000 1.276 40 F CB -0.640 38.484 39.000 0.205 0.000 1.023 40 F HN 0.188 nan 8.300 nan 0.000 0.480 41 E N -0.153 120.201 120.200 0.256 0.000 2.208 41 E HA -0.038 4.312 4.350 0.000 0.000 0.193 41 E C 1.987 178.641 176.600 0.090 0.000 0.988 41 E CA 0.979 57.460 56.400 0.135 0.000 0.828 41 E CB -0.474 29.310 29.700 0.140 0.000 0.763 41 E HN 0.189 nan 8.360 nan 0.000 0.478 42 A N 0.952 123.834 122.820 0.102 0.000 2.119 42 A HA -0.100 4.220 4.320 0.000 0.000 0.217 42 A C 1.900 179.525 177.584 0.068 0.000 1.153 42 A CA 1.312 53.393 52.037 0.073 0.000 0.692 42 A CB -0.219 18.821 19.000 0.067 0.000 0.799 42 A HN 0.238 nan 8.150 nan 0.000 0.458 43 E N -0.687 119.558 120.200 0.075 0.000 2.498 43 E HA 0.092 4.442 4.350 0.000 0.000 0.203 43 E C 0.143 176.797 176.600 0.089 0.000 1.013 43 E CA -0.089 56.366 56.400 0.092 0.000 0.927 43 E CB -0.348 29.413 29.700 0.101 0.000 1.012 43 E HN 0.382 nan 8.360 nan 0.000 0.482 44 N N 0.748 119.465 118.700 0.028 0.000 2.699 44 N HA -0.212 4.528 4.740 0.000 0.000 0.256 44 N C -1.111 174.334 175.510 -0.109 0.000 0.993 44 N CA 0.536 53.581 53.050 -0.008 0.000 0.759 44 N CB -1.090 37.417 38.487 0.032 0.000 0.906 44 N HN 0.322 nan 8.380 nan 0.000 0.541 45 I N 1.040 121.401 120.570 -0.348 0.000 2.471 45 I HA 0.112 4.282 4.170 0.000 0.000 0.286 45 I C -1.052 174.812 176.117 -0.421 0.000 1.079 45 I CA -1.613 59.242 61.300 -0.741 0.000 1.398 45 I CB 0.869 38.126 38.000 -1.238 0.000 1.403 45 I HN 0.118 nan 8.210 nan 0.000 0.530 46 P HA 0.028 nan 4.420 nan 0.000 0.286 46 P C -0.362 176.865 177.300 -0.121 0.000 1.577 46 P CA 0.500 63.514 63.100 -0.143 0.000 0.805 46 P CB -0.261 31.403 31.700 -0.060 0.000 1.706 47 I N -0.191 120.241 120.570 -0.231 0.000 2.530 47 I HA 0.472 4.642 4.170 0.000 0.000 0.297 47 I C -1.407 174.463 176.117 -0.412 0.000 1.011 47 I CA -0.919 60.226 61.300 -0.259 0.000 1.107 47 I CB 2.657 40.462 38.000 -0.324 0.000 1.285 47 I HN -0.269 nan 8.210 nan 0.000 0.436 48 D N 6.858 127.073 120.400 -0.309 0.000 2.308 48 D HA 0.306 4.946 4.640 0.000 0.000 0.242 48 D C -1.160 175.002 176.300 -0.230 0.000 1.059 48 D CA 0.318 54.163 54.000 -0.258 0.000 0.830 48 D CB 0.873 41.636 40.800 -0.062 0.000 1.161 48 D HN 0.432 nan 8.370 nan 0.000 0.494 49 W N 1.288 122.629 121.300 0.069 0.000 2.304 49 W HA 0.203 4.863 4.660 0.000 0.000 0.313 49 W C 1.031 177.574 176.519 0.041 0.000 1.323 49 W CA -0.746 56.626 57.345 0.046 0.000 1.223 49 W CB 0.587 30.057 29.460 0.017 0.000 1.237 49 W HN 0.259 nan 8.180 nan 0.000 0.535 50 E N 2.801 123.160 120.200 0.265 0.000 2.081 50 E HA 0.173 4.523 4.350 0.000 0.000 0.281 50 E C -0.533 176.161 176.600 0.158 0.000 0.986 50 E CA -0.286 56.217 56.400 0.173 0.000 0.796 50 E CB 0.921 30.695 29.700 0.123 0.000 1.085 50 E HN 0.324 nan 8.360 nan 0.000 0.398 51 T N 5.561 120.188 114.554 0.122 0.000 2.797 51 T HA 0.514 4.864 4.350 0.000 0.000 0.279 51 T C -0.163 174.565 174.700 0.046 0.000 0.991 51 T CA -0.854 61.285 62.100 0.065 0.000 0.979 51 T CB 0.527 69.414 68.868 0.031 0.000 0.943 51 T HN 0.518 nan 8.240 nan 0.000 0.444 52 I N 2.235 122.827 120.570 0.037 0.000 2.646 52 I HA 0.706 4.876 4.170 0.000 0.000 0.299 52 I C -1.072 175.090 176.117 0.075 0.000 1.036 52 I CA -0.985 60.350 61.300 0.058 0.000 1.074 52 I CB 2.379 40.421 38.000 0.071 0.000 1.258 52 I HN 0.514 nan 8.210 nan 0.000 0.430 53 N N 3.832 122.583 118.700 0.085 0.000 2.357 53 N HA 0.716 5.456 4.740 0.000 0.000 0.284 53 N C -1.085 174.484 175.510 0.098 0.000 1.236 53 N CA -0.232 52.881 53.050 0.106 0.000 0.774 53 N CB 2.863 41.389 38.487 0.066 0.000 1.534 53 N HN 0.683 nan 8.380 nan 0.000 0.478 61 E N 0.157 120.252 120.200 -0.175 0.000 2.630 61 E HA 0.159 4.510 4.350 0.000 0.000 0.218 61 E C 0.873 177.423 176.600 -0.083 0.000 0.977 61 E CA 0.304 56.615 56.400 -0.148 0.000 1.038 61 E CB 1.498 31.135 29.700 -0.105 0.000 1.051 61 E HN 0.368 nan 8.360 nan 0.000 0.487 62 G N 1.693 110.447 108.800 -0.076 0.000 2.882 62 G HA2 -0.125 3.835 3.960 0.000 0.000 0.206 62 G HA3 -0.125 3.835 3.960 0.000 0.000 0.206 62 G C 1.439 176.330 174.900 -0.014 0.000 1.155 62 G CA 0.124 45.233 45.100 0.016 0.000 0.800 62 G HN 0.213 nan 8.290 nan 0.000 0.524 63 V N 0.091 119.921 119.914 -0.140 0.000 2.828 63 V HA -0.231 3.889 4.120 0.000 0.000 0.260 63 V C 2.005 178.085 176.094 -0.023 0.000 1.101 63 V CA 1.963 64.151 62.300 -0.186 0.000 1.123 63 V CB -0.613 31.015 31.823 -0.326 0.000 0.704 63 V HN 0.612 nan 8.190 nan 0.000 0.493 64 Y N 1.377 121.623 120.300 -0.091 0.000 2.097 64 Y HA -0.220 4.330 4.550 0.000 0.000 0.282 64 Y C 2.475 178.359 175.900 -0.026 0.000 1.152 64 Y CA 2.451 60.520 58.100 -0.051 0.000 1.136 64 Y CB -0.153 38.279 38.460 -0.048 0.000 0.975 64 Y HN 0.386 nan 8.280 nan 0.000 0.498 65 E N 0.143 120.301 120.200 -0.070 0.000 2.204 65 E HA -0.158 4.192 4.350 0.000 0.000 0.194 65 E C 2.278 178.808 176.600 -0.115 0.000 0.989 65 E CA 0.647 56.953 56.400 -0.158 0.000 0.824 65 E CB -0.193 29.521 29.700 0.024 0.000 0.756 65 E HN 0.641 nan 8.360 nan 0.000 0.477 66 A N 1.031 123.834 122.820 -0.029 0.000 1.873 66 A HA -0.116 4.204 4.320 0.000 0.000 0.215 66 A C 2.512 180.059 177.584 -0.062 0.000 1.186 66 A CA 0.943 52.998 52.037 0.030 0.000 0.616 66 A CB -0.648 18.477 19.000 0.208 0.000 0.823 66 A HN 0.093 nan 8.150 nan 0.000 0.442 67 V N -0.016 119.831 119.914 -0.111 0.000 2.255 67 V HA -0.259 3.861 4.120 0.000 0.000 0.247 67 V C 2.651 178.597 176.094 -0.247 0.000 1.051 67 V CA 2.538 64.734 62.300 -0.174 0.000 1.018 67 V CB -0.720 31.015 31.823 -0.147 0.000 0.641 67 V HN 0.627 nan 8.190 nan 0.000 0.445 68 E N 0.007 120.003 120.200 -0.340 0.000 2.085 68 E HA -0.193 4.157 4.350 0.000 0.000 0.194 68 E C 2.481 178.966 176.600 -0.192 0.000 0.994 68 E CA 1.639 57.840 56.400 -0.331 0.000 0.801 68 E CB -0.533 28.838 29.700 -0.548 0.000 0.743 68 E HN 0.536 nan 8.360 nan 0.000 0.453 69 S N -0.564 115.044 115.700 -0.153 0.000 2.343 69 S HA -0.137 4.333 4.470 0.000 0.000 0.219 69 S C 2.014 176.571 174.600 -0.071 0.000 1.033 69 S CA 1.311 59.467 58.200 -0.073 0.000 1.014 69 S CB -0.447 62.733 63.200 -0.032 0.000 0.915 69 S HN 0.341 nan 8.310 nan 0.000 0.435 70 L N 0.758 121.912 121.223 -0.116 0.000 2.127 70 L HA -0.112 4.228 4.340 0.000 0.000 0.211 70 L C 2.695 179.423 176.870 -0.237 0.000 1.089 70 L CA 1.453 56.202 54.840 -0.152 0.000 0.757 70 L CB -0.335 41.594 42.059 -0.217 0.000 0.899 70 L HN 0.337 nan 8.230 nan 0.000 0.434 71 K N -0.601 119.625 120.400 -0.289 0.000 2.148 71 K HA -0.127 4.193 4.320 0.000 0.000 0.204 71 K C 2.198 178.816 176.600 0.030 0.000 1.050 71 K CA 1.024 57.190 56.287 -0.203 0.000 0.942 71 K CB 0.065 32.474 32.500 -0.152 0.000 0.724 71 K HN 0.292 nan 8.250 nan 0.000 0.446 72 R N 0.287 120.790 120.500 0.006 0.000 2.055 72 R HA -0.001 4.339 4.340 0.000 0.000 0.228 72 R C 1.740 178.085 176.300 0.076 0.000 1.143 72 R CA 1.336 57.466 56.100 0.050 0.000 0.945 72 R CB -0.297 30.026 30.300 0.039 0.000 0.841 72 R HN 0.180 nan 8.270 nan 0.000 0.429 73 N N 0.383 119.124 118.700 0.068 0.000 2.416 73 N HA -0.047 4.693 4.740 0.000 0.000 0.177 73 N C 0.410 176.004 175.510 0.140 0.000 1.036 73 N CA 0.487 53.594 53.050 0.095 0.000 0.901 73 N CB 0.216 38.759 38.487 0.093 0.000 0.976 73 N HN 0.094 nan 8.380 nan 0.000 0.444 74 K N -0.673 119.830 120.400 0.170 0.000 3.495 74 K HA -0.186 4.135 4.320 0.000 0.000 0.288 74 K C 0.129 176.875 176.600 0.242 0.000 0.908 74 K CA 1.121 57.585 56.287 0.296 0.000 1.231 74 K CB -1.307 31.357 32.500 0.274 0.000 1.399 74 K HN 0.286 nan 8.250 nan 0.000 0.465 75 I N 0.231 120.911 120.570 0.183 0.000 2.689 75 I HA 0.593 4.763 4.170 0.000 0.000 0.299 75 I C 0.480 176.689 176.117 0.154 0.000 1.059 75 I CA -0.580 60.833 61.300 0.187 0.000 1.055 75 I CB 2.358 40.493 38.000 0.225 0.000 1.243 75 I HN 0.190 nan 8.210 nan 0.000 0.425 76 G N 5.166 114.062 108.800 0.160 0.000 2.690 76 G HA2 0.646 4.606 3.960 0.000 0.000 0.291 76 G HA3 0.646 4.606 3.960 0.000 0.000 0.291 76 G C -2.045 172.954 174.900 0.165 0.000 1.403 76 G CA -0.402 44.774 45.100 0.126 0.000 0.864 76 G HN 0.389 nan 8.290 nan 0.000 0.480 77 L N 1.072 122.348 121.223 0.088 0.000 2.439 77 L HA 0.711 5.051 4.340 0.000 0.000 0.270 77 L C -0.936 175.861 176.870 -0.121 0.000 0.972 77 L CA -0.707 54.145 54.840 0.021 0.000 0.836 77 L CB 1.678 43.742 42.059 0.009 0.000 1.255 77 L HN 0.932 nan 8.230 nan 0.000 0.404 78 K N 2.696 123.002 120.400 -0.158 0.000 2.512 78 K HA 0.797 5.117 4.320 0.000 0.000 0.263 78 K C -0.477 175.965 176.600 -0.265 0.000 0.966 78 K CA -0.732 55.397 56.287 -0.263 0.000 0.851 78 K CB 2.134 34.427 32.500 -0.345 0.000 1.395 78 K HN 0.476 nan 8.250 nan 0.000 0.440 79 G N 1.018 109.624 108.800 -0.324 0.000 2.574 79 G HA2 0.412 4.372 3.960 0.000 0.000 0.248 79 G HA3 0.412 4.372 3.960 0.000 0.000 0.248 79 G C -0.881 173.830 174.900 -0.314 0.000 1.422 79 G CA -0.888 44.052 45.100 -0.266 0.000 1.051 79 G HN 0.290 nan 8.290 nan 0.000 0.560 80 L N -0.224 120.864 121.223 -0.226 0.000 2.331 80 L HA 0.447 4.787 4.340 0.000 0.000 0.275 80 L C -0.409 176.388 176.870 -0.122 0.000 1.022 80 L CA -0.783 53.960 54.840 -0.161 0.000 0.812 80 L CB 1.552 43.583 42.059 -0.047 0.000 1.257 80 L HN 0.500 nan 8.230 nan 0.000 0.435 81 W N 0.808 122.110 121.300 0.004 0.000 2.213 81 W HA 0.230 4.890 4.660 0.000 0.000 0.356 81 W C 0.236 176.802 176.519 0.078 0.000 1.273 81 W CA -0.327 57.038 57.345 0.034 0.000 1.391 81 W CB 0.689 30.155 29.460 0.011 0.000 1.187 81 W HN 0.534 nan 8.180 nan 0.000 0.649 82 H N -0.250 118.998 119.070 0.297 0.000 2.481 82 H HA 0.396 4.952 4.556 0.000 0.000 0.339 82 H C -0.811 174.623 175.328 0.176 0.000 1.131 82 H CA 0.395 56.549 56.048 0.176 0.000 1.301 82 H CB 1.064 30.905 29.762 0.132 0.000 1.476 82 H HN 0.057 nan 8.280 nan 0.000 0.529 83 T N 6.758 120.901 114.554 -0.684 0.000 2.841 83 T HA 0.305 4.655 4.350 0.000 0.000 0.285 83 T C -2.560 171.762 174.700 -0.630 0.000 0.991 83 T CA -1.323 60.508 62.100 -0.449 0.000 0.966 83 T CB 1.367 70.097 68.868 -0.230 0.000 0.962 83 T HN 0.534 nan 8.240 nan 0.000 0.438 84 P HA 0.391 nan 4.420 nan 0.000 0.270 84 P C 0.091 177.271 177.300 -0.199 0.000 1.223 84 P CA -0.430 62.516 63.100 -0.257 0.000 0.785 84 P CB 0.561 32.062 31.700 -0.333 0.000 0.923 85 A N 0.817 123.568 122.820 -0.115 0.000 2.324 85 A HA 0.083 4.403 4.320 0.000 0.000 0.220 85 A C 0.648 178.185 177.584 -0.079 0.000 1.209 85 A CA -0.062 51.919 52.037 -0.093 0.000 0.918 85 A CB -0.462 18.503 19.000 -0.058 0.000 0.959 85 A HN 0.658 nan 8.150 nan 0.000 0.507 86 D N -0.655 119.699 120.400 -0.077 0.000 2.371 86 D HA 0.021 4.661 4.640 0.000 0.000 0.242 86 D C 0.095 176.350 176.300 -0.074 0.000 1.218 86 D CA -0.305 53.656 54.000 -0.064 0.000 0.945 86 D CB 0.675 41.443 40.800 -0.053 0.000 1.137 86 D HN 0.036 nan 8.370 nan 0.000 0.464 87 Q N -0.193 119.573 119.800 -0.057 0.000 2.123 87 Q HA -0.056 4.285 4.340 0.000 0.000 0.199 87 Q C 1.695 177.662 176.000 -0.055 0.000 0.966 87 Q CA 1.382 57.154 55.803 -0.053 0.000 0.845 87 Q CB -0.397 28.318 28.738 -0.039 0.000 0.907 87 Q HN 0.730 nan 8.270 nan 0.000 0.439 88 T N -1.482 113.040 114.554 -0.053 0.000 3.206 88 T HA 0.367 4.718 4.350 0.000 0.000 0.253 88 T C 0.796 175.455 174.700 -0.069 0.000 1.042 88 T CA 0.034 62.105 62.100 -0.048 0.000 0.931 88 T CB 0.032 68.881 68.868 -0.032 0.000 1.029 88 T HN 0.136 nan 8.240 nan 0.000 0.564 89 G N 1.373 110.104 108.800 -0.114 0.000 2.606 89 G HA2 0.335 4.296 3.960 0.000 0.000 0.252 89 G HA3 0.335 4.296 3.960 0.000 0.000 0.252 89 G C 0.594 175.376 174.900 -0.197 0.000 1.206 89 G CA -0.509 44.458 45.100 -0.222 0.000 0.861 89 G HN 0.656 nan 8.290 nan 0.000 0.561 90 H N -1.098 117.934 119.070 -0.064 0.000 2.482 90 H HA 0.398 4.954 4.556 0.000 0.000 0.286 90 H C 1.204 176.478 175.328 -0.090 0.000 1.017 90 H CA -0.049 55.953 56.048 -0.077 0.000 1.322 90 H CB -0.235 29.474 29.762 -0.088 0.000 1.426 90 H HN 1.217 nan 8.280 nan 0.000 0.546 91 G N -0.406 108.420 108.800 0.044 0.000 2.697 91 G HA2 -0.206 3.754 3.960 0.000 0.000 0.686 91 G HA3 -0.206 3.754 3.960 0.000 0.000 0.686 91 G C 0.734 175.676 174.900 0.069 0.000 1.179 91 G CA 0.145 45.252 45.100 0.013 0.000 0.765 91 G HN 0.507 nan 8.290 nan 0.000 0.649 92 S N 0.816 116.496 115.700 -0.034 0.000 2.426 92 S HA -0.299 4.171 4.470 0.000 0.000 0.259 92 S C 2.592 177.196 174.600 0.007 0.000 1.096 92 S CA 4.102 62.287 58.200 -0.025 0.000 1.219 92 S CB -0.601 62.556 63.200 -0.072 0.000 1.124 92 S HN 2.662 nan 8.310 nan 0.000 0.436 93 L N -0.844 120.355 121.223 -0.040 0.000 4.914 93 L HA -0.244 4.096 4.340 0.000 0.000 0.443 93 L C 0.719 177.618 176.870 0.048 0.000 1.095 93 L CA 2.151 56.916 54.840 -0.125 0.000 0.975 93 L CB -2.773 39.052 42.059 -0.389 0.000 1.914 93 L HN 0.352 nan 8.230 nan 0.000 0.837 94 N N 0.690 119.505 118.700 0.193 0.000 2.220 94 N HA 0.054 4.794 4.740 0.000 0.000 0.182 94 N C 1.955 177.561 175.510 0.160 0.000 1.023 94 N CA 2.063 55.286 53.050 0.289 0.000 0.856 94 N CB -0.138 38.475 38.487 0.211 0.000 0.997 94 N HN 0.684 nan 8.380 nan 0.000 0.429 95 V N -0.389 119.586 119.914 0.101 0.000 2.427 95 V HA 0.038 4.158 4.120 0.000 0.000 0.248 95 V C 2.355 178.489 176.094 0.067 0.000 1.051 95 V CA 1.645 64.004 62.300 0.098 0.000 1.048 95 V CB -1.165 30.708 31.823 0.084 0.000 0.666 95 V HN 0.147 nan 8.190 nan 0.000 0.456 96 A N 0.944 123.784 122.820 0.033 0.000 1.892 96 A HA -0.218 4.102 4.320 0.000 0.000 0.218 96 A C 2.224 179.828 177.584 0.033 0.000 1.188 96 A CA 2.462 54.506 52.037 0.012 0.000 0.631 96 A CB -0.879 18.098 19.000 -0.039 0.000 0.822 96 A HN 0.663 nan 8.150 nan 0.000 0.447 97 L N -0.227 121.037 121.223 0.069 0.000 2.012 97 L HA -0.194 4.146 4.340 0.000 0.000 0.210 97 L C 2.538 179.437 176.870 0.049 0.000 1.073 97 L CA 2.294 57.186 54.840 0.087 0.000 0.748 97 L CB -0.499 41.683 42.059 0.205 0.000 0.891 97 L HN 0.395 nan 8.230 nan 0.000 0.431 98 R N -0.646 119.886 120.500 0.053 0.000 2.066 98 R HA -0.123 4.217 4.340 0.000 0.000 0.232 98 R C 2.319 178.654 176.300 0.058 0.000 1.131 98 R CA 1.586 57.707 56.100 0.035 0.000 0.955 98 R CB -0.369 29.947 30.300 0.026 0.000 0.851 98 R HN 0.309 nan 8.270 nan 0.000 0.432 99 K N 0.735 121.174 120.400 0.064 0.000 2.063 99 K HA -0.180 4.140 4.320 0.000 0.000 0.208 99 K C 2.119 178.760 176.600 0.069 0.000 1.048 99 K CA 1.460 57.789 56.287 0.069 0.000 0.928 99 K CB 0.015 32.551 32.500 0.061 0.000 0.713 99 K HN 0.239 nan 8.250 nan 0.000 0.442 100 Q N -0.068 119.765 119.800 0.054 0.000 2.378 100 Q HA 0.009 4.349 4.340 0.000 0.000 0.205 100 Q C 1.322 177.360 176.000 0.063 0.000 0.954 100 Q CA 0.613 56.446 55.803 0.050 0.000 0.901 100 Q CB 0.328 29.083 28.738 0.028 0.000 0.981 100 Q HN 0.309 nan 8.270 nan 0.000 0.483 101 L N -0.345 120.922 121.223 0.075 0.000 2.766 101 L HA 0.130 4.470 4.340 0.000 0.000 0.242 101 L C -0.049 176.976 176.870 0.258 0.000 1.136 101 L CA -0.258 54.670 54.840 0.147 0.000 0.933 101 L CB 0.486 42.554 42.059 0.015 0.000 1.241 101 L HN 0.080 nan 8.230 nan 0.000 0.522 102 D N 1.841 122.346 120.400 0.174 0.000 2.737 102 D HA -0.217 4.423 4.640 0.000 0.000 0.233 102 D C 0.278 176.711 176.300 0.221 0.000 1.155 102 D CA 0.631 54.748 54.000 0.195 0.000 0.667 102 D CB -0.748 40.167 40.800 0.191 0.000 1.060 102 D HN 0.314 nan 8.370 nan 0.000 0.427 103 I N 1.302 121.944 120.570 0.120 0.000 2.352 103 I HA -0.038 4.132 4.170 0.000 0.000 0.303 103 I C 1.567 177.624 176.117 -0.100 0.000 1.194 103 I CA -0.377 60.905 61.300 -0.030 0.000 1.518 103 I CB -0.721 37.233 38.000 -0.078 0.000 1.489 103 I HN 0.119 nan 8.210 nan 0.000 0.702 104 Y N 3.229 123.484 120.300 -0.075 0.000 2.523 104 Y HA 0.542 5.092 4.550 0.000 0.000 0.279 104 Y C 0.859 176.636 175.900 -0.205 0.000 1.139 104 Y CA -0.552 57.484 58.100 -0.106 0.000 1.296 104 Y CB -0.016 38.401 38.460 -0.072 0.000 1.045 104 Y HN 0.403 nan 8.280 nan 0.000 0.538 105 A N 1.490 123.879 122.820 -0.719 0.000 2.304 105 A HA 0.455 4.775 4.320 0.000 0.000 0.314 105 A C -1.258 176.027 177.584 -0.497 0.000 1.187 105 A CA -0.772 50.819 52.037 -0.744 0.000 0.810 105 A CB 0.284 18.288 19.000 -1.660 0.000 1.183 105 A HN 0.504 nan 8.150 nan 0.000 0.487 106 N N 1.685 120.189 118.700 -0.327 0.000 2.421 106 N HA 0.550 5.291 4.740 0.000 0.000 0.285 106 N C -1.255 174.154 175.510 -0.168 0.000 1.027 106 N CA -0.240 52.672 53.050 -0.230 0.000 0.918 106 N CB 1.421 39.797 38.487 -0.186 0.000 1.152 106 N HN 0.294 nan 8.380 nan 0.000 0.485 107 V N 2.090 121.934 119.914 -0.116 0.000 2.448 107 V HA 0.785 4.905 4.120 0.000 0.000 0.295 107 V C -0.285 175.730 176.094 -0.132 0.000 1.025 107 V CA -0.829 61.400 62.300 -0.118 0.000 0.859 107 V CB 1.026 32.810 31.823 -0.065 0.000 0.988 107 V HN 0.863 nan 8.190 nan 0.000 0.431 108 A N 5.861 128.576 122.820 -0.174 0.000 2.342 108 A HA 0.900 5.220 4.320 0.000 0.000 0.323 108 A C -0.935 176.353 177.584 -0.493 0.000 1.125 108 A CA -0.563 51.266 52.037 -0.347 0.000 0.785 108 A CB 1.034 19.826 19.000 -0.347 0.000 1.221 108 A HN 0.808 nan 8.150 nan 0.000 0.463 109 L N 2.565 123.451 121.223 -0.562 0.000 2.295 109 L HA 0.411 4.752 4.340 0.000 0.000 0.281 109 L C -1.394 175.186 176.870 -0.485 0.000 1.018 109 L CA -0.040 54.578 54.840 -0.370 0.000 0.841 109 L CB 0.598 42.578 42.059 -0.132 0.000 1.218 109 L HN 0.692 nan 8.230 nan 0.000 0.424 110 F N 3.171 123.145 119.950 0.041 0.000 2.329 110 F HA 0.381 4.908 4.527 0.000 0.000 0.362 110 F C 0.435 176.266 175.800 0.052 0.000 1.113 110 F CA -0.502 57.521 58.000 0.037 0.000 1.212 110 F CB 0.710 39.723 39.000 0.022 0.000 1.509 110 F HN 0.334 nan 8.300 nan 0.000 0.546 111 K N 2.450 122.948 120.400 0.164 0.000 2.413 111 K HA 0.428 4.748 4.320 0.000 0.000 0.257 111 K C -0.178 176.505 176.600 0.138 0.000 0.946 111 K CA -0.559 55.818 56.287 0.149 0.000 0.823 111 K CB 1.274 33.855 32.500 0.135 0.000 1.109 111 K HN 0.561 nan 8.250 nan 0.000 0.427 112 S N 3.738 119.515 115.700 0.129 0.000 2.584 112 S HA 0.284 4.754 4.470 0.000 0.000 0.270 112 S C 0.191 174.854 174.600 0.105 0.000 1.346 112 S CA -0.620 57.643 58.200 0.105 0.000 1.018 112 S CB 0.542 63.798 63.200 0.095 0.000 0.899 112 S HN 0.495 nan 8.310 nan 0.000 0.542 113 L N 1.306 122.572 121.223 0.072 0.000 2.342 113 L HA 0.474 4.814 4.340 0.000 0.000 0.271 113 L C 1.413 178.321 176.870 0.064 0.000 1.008 113 L CA -0.931 53.944 54.840 0.059 0.000 0.818 113 L CB 1.504 43.544 42.059 -0.031 0.000 1.296 113 L HN 0.776 nan 8.230 nan 0.000 0.427 114 K N 1.948 122.400 120.400 0.088 0.000 2.009 114 K HA -0.119 4.201 4.320 0.000 0.000 0.210 114 K C 1.350 177.985 176.600 0.058 0.000 1.049 114 K CA 1.704 58.039 56.287 0.080 0.000 0.929 114 K CB -0.135 32.421 32.500 0.094 0.000 0.714 114 K HN 0.873 nan 8.250 nan 0.000 0.440 115 G N 0.190 109.022 108.800 0.052 0.000 3.424 115 G HA2 0.241 4.201 3.960 0.000 0.000 0.263 115 G HA3 0.241 4.201 3.960 0.000 0.000 0.263 115 G C -0.816 174.102 174.900 0.031 0.000 1.310 115 G CA -0.291 44.836 45.100 0.045 0.000 1.089 115 G HN 0.056 nan 8.290 nan 0.000 0.534 116 V N 0.498 120.428 119.914 0.028 0.000 2.525 116 V HA 0.263 4.384 4.120 0.000 0.000 0.299 116 V C -0.331 175.775 176.094 0.021 0.000 1.034 116 V CA -1.501 60.809 62.300 0.016 0.000 0.863 116 V CB 1.794 33.621 31.823 0.007 0.000 0.999 116 V HN 0.505 nan 8.190 nan 0.000 0.423 117 K N 2.251 122.660 120.400 0.015 0.000 2.382 117 K HA 0.470 4.791 4.320 0.000 0.000 0.286 117 K C 0.150 176.759 176.600 0.015 0.000 1.062 117 K CA -0.092 56.204 56.287 0.016 0.000 1.000 117 K CB 0.233 32.739 32.500 0.010 0.000 0.954 117 K HN 0.775 nan 8.250 nan 0.000 0.470 118 T N -0.555 114.012 114.554 0.022 0.000 2.907 118 T HA 0.313 4.663 4.350 0.000 0.000 0.292 118 T C 0.736 175.450 174.700 0.023 0.000 1.043 118 T CA -1.228 60.884 62.100 0.020 0.000 1.003 118 T CB 2.027 70.911 68.868 0.027 0.000 1.084 118 T HN 0.671 nan 8.240 nan 0.000 0.483 119 R N 0.470 120.979 120.500 0.015 0.000 2.096 119 R HA 0.132 4.472 4.340 0.000 0.000 0.235 119 R C -0.054 176.263 176.300 0.028 0.000 1.127 119 R CA 1.245 57.355 56.100 0.016 0.000 0.968 119 R CB -0.336 29.968 30.300 0.007 0.000 0.861 119 R HN 0.727 nan 8.270 nan 0.000 0.440 120 I N 1.309 121.897 120.570 0.030 0.000 2.418 120 I HA 0.388 4.559 4.170 0.000 0.000 0.287 120 I C -2.416 173.748 176.117 0.079 0.000 1.008 120 I CA -2.690 58.646 61.300 0.060 0.000 1.104 120 I CB 1.900 39.920 38.000 0.033 0.000 1.264 120 I HN -0.029 nan 8.210 nan 0.000 0.438 121 P HA 0.474 nan 4.420 nan 0.000 0.285 121 P C -1.106 176.328 177.300 0.223 0.000 1.285 121 P CA -0.468 62.709 63.100 0.129 0.000 0.854 121 P CB 0.680 32.436 31.700 0.094 0.000 1.180 122 D N -1.003 119.505 120.400 0.180 0.000 2.760 122 D HA -0.168 4.472 4.640 0.000 0.000 0.244 122 D C -0.484 176.017 176.300 0.336 0.000 1.123 122 D CA 0.901 55.025 54.000 0.207 0.000 0.719 122 D CB -1.347 39.536 40.800 0.137 0.000 1.045 122 D HN 0.384 nan 8.370 nan 0.000 0.426 123 I N -0.326 120.367 120.570 0.204 0.000 2.433 123 I HA 0.482 4.653 4.170 0.000 0.000 0.292 123 I C -1.101 175.095 176.117 0.131 0.000 1.001 123 I CA -0.624 60.741 61.300 0.108 0.000 1.119 123 I CB 1.822 39.791 38.000 -0.052 0.000 1.289 123 I HN -0.162 nan 8.210 nan 0.000 0.438 124 D N 8.203 128.689 120.400 0.144 0.000 2.328 124 D HA 0.403 5.044 4.640 0.000 0.000 0.243 124 D C -1.684 174.716 176.300 0.167 0.000 1.324 124 D CA -0.223 53.870 54.000 0.155 0.000 0.966 124 D CB 0.992 41.879 40.800 0.145 0.000 1.324 124 D HN 0.516 nan 8.370 nan 0.000 0.549 125 L N 0.423 121.764 121.223 0.196 0.000 2.393 125 L HA 0.760 5.100 4.340 0.000 0.000 0.260 125 L C -1.146 175.878 176.870 0.257 0.000 1.002 125 L CA -0.891 54.074 54.840 0.210 0.000 0.818 125 L CB 1.805 43.982 42.059 0.197 0.000 1.369 125 L HN 0.094 nan 8.230 nan 0.000 0.412 126 I N 1.753 122.443 120.570 0.200 0.000 2.509 126 I HA 0.637 4.807 4.170 0.000 0.000 0.293 126 I C -0.983 175.205 176.117 0.118 0.000 1.020 126 I CA -1.115 60.275 61.300 0.149 0.000 1.088 126 I CB 2.321 40.380 38.000 0.098 0.000 1.267 126 I HN 0.378 nan 8.210 nan 0.000 0.430 127 V N 6.938 126.926 119.914 0.122 0.000 2.376 127 V HA 0.434 4.555 4.120 0.000 0.000 0.287 127 V C -0.082 176.003 176.094 -0.014 0.000 1.015 127 V CA -0.383 61.967 62.300 0.083 0.000 0.834 127 V CB 1.726 33.671 31.823 0.203 0.000 1.001 127 V HN 0.460 nan 8.190 nan 0.000 0.428 128 I N 6.358 126.897 120.570 -0.053 0.000 2.321 128 I HA 0.585 4.756 4.170 0.000 0.000 0.291 128 I C 0.291 176.382 176.117 -0.043 0.000 0.998 128 I CA -0.478 60.777 61.300 -0.074 0.000 1.227 128 I CB 1.295 39.260 38.000 -0.059 0.000 1.368 128 I HN 0.693 nan 8.210 nan 0.000 0.466 129 R N 4.935 125.385 120.500 -0.084 0.000 2.803 129 R HA 0.510 4.850 4.340 0.000 0.000 0.276 129 R C -0.691 175.541 176.300 -0.112 0.000 0.978 129 R CA -0.820 55.222 56.100 -0.096 0.000 0.939 129 R CB 2.057 32.264 30.300 -0.156 0.000 1.179 129 R HN 0.385 nan 8.270 nan 0.000 0.472 130 E N 1.527 121.680 120.200 -0.078 0.000 2.313 130 E HA 0.078 4.428 4.350 0.000 0.000 0.276 130 E C -0.463 176.055 176.600 -0.138 0.000 1.031 130 E CA -0.187 56.187 56.400 -0.045 0.000 0.857 130 E CB 1.135 30.859 29.700 0.040 0.000 1.040 130 E HN 0.638 nan 8.360 nan 0.000 0.408 131 N N 1.250 119.901 118.700 -0.080 0.000 2.415 131 N HA -0.067 4.673 4.740 0.000 0.000 0.174 131 N C 1.342 176.853 175.510 0.002 0.000 1.048 131 N CA 1.093 54.090 53.050 -0.089 0.000 0.895 131 N CB 0.355 38.805 38.487 -0.062 0.000 1.036 131 N HN 0.541 nan 8.380 nan 0.000 0.449 132 T N -3.129 111.448 114.554 0.039 0.000 3.040 132 T HA 0.263 4.613 4.350 0.000 0.000 0.250 132 T C 0.767 175.509 174.700 0.069 0.000 1.058 132 T CA 0.063 62.208 62.100 0.075 0.000 0.988 132 T CB 1.144 70.059 68.868 0.078 0.000 0.993 132 T HN 0.029 nan 8.240 nan 0.000 0.519 133 E N -0.502 119.720 120.200 0.037 0.000 2.475 133 E HA 0.538 4.888 4.350 0.000 0.000 0.221 133 E C 0.775 177.377 176.600 0.002 0.000 0.793 133 E CA -0.338 56.078 56.400 0.027 0.000 0.922 133 E CB 1.242 30.952 29.700 0.017 0.000 1.778 133 E HN 0.287 nan 8.360 nan 0.000 0.392 134 G N 0.868 109.652 108.800 -0.027 0.000 2.550 134 G HA2 -0.338 3.622 3.960 0.000 0.000 0.277 134 G HA3 -0.338 3.622 3.960 0.000 0.000 0.277 134 G C 0.505 175.396 174.900 -0.015 0.000 1.190 134 G CA 0.581 45.630 45.100 -0.084 0.000 0.971 134 G HN 0.648 nan 8.290 nan 0.000 0.559 135 E N 0.282 120.473 120.200 -0.014 0.000 2.511 135 E HA 0.093 4.443 4.350 0.000 0.000 0.196 135 E C 1.427 178.170 176.600 0.238 0.000 1.066 135 E CA 0.723 57.171 56.400 0.080 0.000 0.871 135 E CB 0.067 29.795 29.700 0.047 0.000 0.863 135 E HN 0.389 nan 8.360 nan 0.000 0.520 136 F N 2.133 122.034 119.950 -0.081 0.000 2.660 136 F HA 0.107 4.634 4.527 0.000 0.000 0.302 136 F C 1.988 177.765 175.800 -0.038 0.000 1.103 136 F CA -0.363 57.602 58.000 -0.057 0.000 1.340 136 F CB 0.067 39.031 39.000 -0.059 0.000 1.048 136 F HN -0.014 nan 8.300 nan 0.000 0.551 137 S N -1.018 114.753 115.700 0.118 0.000 2.489 137 S HA 0.124 4.594 4.470 0.000 0.000 0.228 137 S C 1.828 176.445 174.600 0.028 0.000 0.995 137 S CA 0.487 58.726 58.200 0.064 0.000 0.934 137 S CB -0.612 62.615 63.200 0.045 0.000 0.771 137 S HN 0.480 nan 8.310 nan 0.000 0.522 138 G N 1.233 110.035 108.800 0.004 0.000 2.338 138 G HA2 -0.231 3.729 3.960 0.000 0.000 0.296 138 G HA3 -0.231 3.729 3.960 0.000 0.000 0.296 138 G C -0.301 174.597 174.900 -0.002 0.000 1.040 138 G CA 0.459 45.544 45.100 -0.024 0.000 1.004 138 G HN 0.589 nan 8.290 nan 0.000 0.509 139 L N 0.509 121.741 121.223 0.015 0.000 2.298 139 L HA 0.676 5.016 4.340 0.000 0.000 0.284 139 L C 0.338 177.244 176.870 0.060 0.000 1.013 139 L CA -0.616 54.244 54.840 0.034 0.000 0.824 139 L CB 1.232 43.313 42.059 0.037 0.000 1.221 139 L HN 0.586 nan 8.230 nan 0.000 0.418 140 E N 3.254 123.500 120.200 0.078 0.000 2.392 140 E HA 0.578 4.928 4.350 0.000 0.000 0.279 140 E C -1.658 175.039 176.600 0.161 0.000 0.964 140 E CA -0.937 55.521 56.400 0.096 0.000 0.777 140 E CB 2.548 32.254 29.700 0.009 0.000 1.249 140 E HN 0.585 nan 8.360 nan 0.000 0.449 141 H N -0.113 118.949 119.070 -0.014 0.000 3.042 141 H HA 0.436 4.992 4.556 0.000 0.000 0.346 141 H C -1.507 173.814 175.328 -0.012 0.000 1.294 141 H CA -0.894 55.146 56.048 -0.013 0.000 1.141 141 H CB 1.894 31.650 29.762 -0.010 0.000 1.872 141 H HN 0.698 nan 8.280 nan 0.000 0.541 142 E N 1.702 121.895 120.200 -0.012 0.000 2.102 142 E HA 0.251 4.601 4.350 0.000 0.000 0.263 142 E C 0.354 176.963 176.600 0.014 0.000 0.894 142 E CA -0.281 56.081 56.400 -0.063 0.000 0.746 142 E CB 1.139 30.822 29.700 -0.028 0.000 1.129 142 E HN 0.692 nan 8.360 nan 0.000 0.416 143 S N 2.930 118.627 115.700 -0.006 0.000 2.349 143 S HA -0.105 4.365 4.470 0.000 0.000 0.216 143 S C 1.192 175.814 174.600 0.036 0.000 1.033 143 S CA 1.087 59.330 58.200 0.072 0.000 1.021 143 S CB -0.633 62.603 63.200 0.060 0.000 0.968 143 S HN 0.388 nan 8.310 nan 0.000 0.426 144 V N -1.103 118.817 119.914 0.009 0.000 2.994 144 V HA 0.625 4.745 4.120 0.000 0.000 0.318 144 V C -2.947 173.143 176.094 -0.007 0.000 1.085 144 V CA -3.143 59.159 62.300 0.004 0.000 0.998 144 V CB 0.986 32.810 31.823 0.002 0.000 1.063 144 V HN 0.186 nan 8.190 nan 0.000 0.447 145 P HA 0.221 nan 4.420 nan 0.000 0.264 145 P C 0.860 178.150 177.300 -0.016 0.000 1.193 145 P CA 1.673 64.766 63.100 -0.011 0.000 0.763 145 P CB 0.728 32.423 31.700 -0.008 0.000 0.810 146 G N 1.710 110.497 108.800 -0.022 0.000 2.195 146 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 146 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 146 G C -0.176 174.705 174.900 -0.031 0.000 0.984 146 G CA -0.079 45.007 45.100 -0.024 0.000 0.633 146 G HN 0.549 nan 8.290 nan 0.000 0.525 147 V N 1.149 121.040 119.914 -0.038 0.000 2.378 147 V HA 0.688 4.808 4.120 0.000 0.000 0.288 147 V C 0.049 176.089 176.094 -0.089 0.000 1.016 147 V CA -0.793 61.476 62.300 -0.053 0.000 0.840 147 V CB 1.792 33.589 31.823 -0.043 0.000 0.994 147 V HN 0.282 nan 8.190 nan 0.000 0.431 148 V N 4.530 124.382 119.914 -0.103 0.000 2.540 148 V HA 0.500 4.620 4.120 0.000 0.000 0.302 148 V C -0.275 175.708 176.094 -0.185 0.000 1.035 148 V CA -0.634 61.575 62.300 -0.151 0.000 0.873 148 V CB 2.153 33.915 31.823 -0.102 0.000 0.992 148 V HN 0.916 nan 8.190 nan 0.000 0.428 149 E N 1.995 121.997 120.200 -0.329 0.000 2.176 149 E HA 0.493 4.843 4.350 0.000 0.000 0.267 149 E C -0.804 175.699 176.600 -0.162 0.000 0.893 149 E CA -0.295 55.948 56.400 -0.261 0.000 0.761 149 E CB 2.019 31.524 29.700 -0.324 0.000 1.133 149 E HN 0.606 nan 8.360 nan 0.000 0.409 150 S N 4.264 119.928 115.700 -0.061 0.000 2.433 150 S HA 0.401 4.871 4.470 0.000 0.000 0.310 150 S C -0.570 174.042 174.600 0.020 0.000 1.097 150 S CA -0.726 57.468 58.200 -0.011 0.000 1.103 150 S CB 0.187 63.375 63.200 -0.019 0.000 0.992 150 S HN 0.397 nan 8.310 nan 0.000 0.469 151 L N 5.083 126.337 121.223 0.052 0.000 2.290 151 L HA 0.509 4.849 4.340 0.000 0.000 0.284 151 L C 0.373 177.263 176.870 0.033 0.000 1.078 151 L CA -0.406 54.466 54.840 0.053 0.000 0.815 151 L CB 0.864 42.966 42.059 0.071 0.000 1.162 151 L HN 0.588 nan 8.230 nan 0.000 0.435 152 K N 3.738 124.154 120.400 0.025 0.000 2.334 152 K HA 0.519 4.839 4.320 0.000 0.000 0.265 152 K C -0.864 175.745 176.600 0.015 0.000 1.039 152 K CA -0.516 55.780 56.287 0.014 0.000 0.920 152 K CB 1.267 33.768 32.500 0.000 0.000 1.160 152 K HN 0.396 nan 8.250 nan 0.000 0.451 156 R N 1.810 122.320 120.500 0.016 0.000 2.096 156 R HA -0.036 4.304 4.340 0.000 0.000 0.240 156 R C -1.134 175.161 176.300 -0.009 0.000 1.139 156 R CA 2.316 58.420 56.100 0.006 0.000 0.952 156 R CB -1.552 28.752 30.300 0.005 0.000 0.854 156 R HN 0.518 nan 8.270 nan 0.000 0.436 157 P HA -0.150 nan 4.420 nan 0.000 0.214 157 P C 0.541 177.802 177.300 -0.065 0.000 1.163 157 P CA 1.630 64.710 63.100 -0.034 0.000 0.883 157 P CB -0.082 31.599 31.700 -0.031 0.000 0.788 158 K N -1.225 119.139 120.400 -0.061 0.000 2.209 158 K HA -0.064 4.256 4.320 0.000 0.000 0.204 158 K C 1.868 178.428 176.600 -0.067 0.000 1.048 158 K CA 1.520 57.751 56.287 -0.094 0.000 0.940 158 K CB -0.485 31.988 32.500 -0.045 0.000 0.729 158 K HN 0.172 nan 8.250 nan 0.000 0.451 159 T N 0.424 114.965 114.554 -0.022 0.000 2.937 159 T HA -0.042 4.309 4.350 0.000 0.000 0.260 159 T C 1.447 176.110 174.700 -0.061 0.000 1.051 159 T CA 0.754 62.842 62.100 -0.020 0.000 1.141 159 T CB 0.046 68.916 68.868 0.004 0.000 0.879 159 T HN 0.257 nan 8.240 nan 0.000 0.459 160 E N 0.960 121.136 120.200 -0.041 0.000 2.110 160 E HA -0.115 4.236 4.350 0.000 0.000 0.193 160 E C 2.388 178.992 176.600 0.007 0.000 0.988 160 E CA 0.722 57.115 56.400 -0.012 0.000 0.804 160 E CB -0.014 29.686 29.700 -0.000 0.000 0.745 160 E HN 0.276 nan 8.360 nan 0.000 0.458 161 R N 0.534 121.004 120.500 -0.050 0.000 2.082 161 R HA -0.190 4.150 4.340 0.000 0.000 0.234 161 R C 2.379 178.719 176.300 0.067 0.000 1.136 161 R CA 1.582 57.632 56.100 -0.084 0.000 0.935 161 R CB -0.336 29.729 30.300 -0.393 0.000 0.842 161 R HN 0.141 nan 8.270 nan 0.000 0.430 162 I N 0.840 121.443 120.570 0.055 0.000 2.286 162 I HA -0.159 4.011 4.170 0.000 0.000 0.248 162 I C 2.060 178.262 176.117 0.141 0.000 1.115 162 I CA 1.565 62.978 61.300 0.189 0.000 1.392 162 I CB -0.299 37.783 38.000 0.137 0.000 1.065 162 I HN 0.320 nan 8.210 nan 0.000 0.418 163 A N 0.721 123.561 122.820 0.032 0.000 1.883 163 A HA -0.245 4.075 4.320 0.000 0.000 0.217 163 A C 2.468 180.125 177.584 0.121 0.000 1.186 163 A CA 1.963 54.003 52.037 0.004 0.000 0.624 163 A CB -0.676 18.337 19.000 0.021 0.000 0.822 163 A HN 0.461 nan 8.150 nan 0.000 0.444 164 R N -2.051 118.559 120.500 0.183 0.000 2.075 164 R HA -0.079 4.261 4.340 0.000 0.000 0.232 164 R C 2.082 178.474 176.300 0.155 0.000 1.126 164 R CA 1.401 57.617 56.100 0.193 0.000 0.963 164 R CB -0.632 29.823 30.300 0.257 0.000 0.858 164 R HN 0.607 nan 8.270 nan 0.000 0.435 165 F N 1.962 121.973 119.950 0.101 0.000 2.091 165 F HA -0.294 4.234 4.527 0.000 0.000 0.299 165 F C 2.343 178.161 175.800 0.029 0.000 1.103 165 F CA 1.702 59.764 58.000 0.102 0.000 1.228 165 F CB -0.287 38.808 39.000 0.159 0.000 0.984 165 F HN 0.009 nan 8.300 nan 0.000 0.477 166 A N 0.117 123.010 122.820 0.122 0.000 1.877 166 A HA -0.160 4.160 4.320 0.000 0.000 0.216 166 A C 2.060 179.486 177.584 -0.264 0.000 1.186 166 A CA 1.857 53.822 52.037 -0.119 0.000 0.620 166 A CB -1.492 17.346 19.000 -0.271 0.000 0.822 166 A HN 0.435 nan 8.150 nan 0.000 0.443 167 F N 0.628 120.424 119.950 -0.256 0.000 2.113 167 F HA -0.133 4.394 4.527 0.000 0.000 0.297 167 F C 2.193 177.800 175.800 -0.321 0.000 1.103 167 F CA 1.526 59.249 58.000 -0.462 0.000 1.248 167 F CB -0.686 37.583 39.000 -1.217 0.000 0.999 167 F HN 0.185 nan 8.300 nan 0.000 0.475 168 D N -0.211 120.126 120.400 -0.105 0.000 2.133 168 D HA -0.262 4.378 4.640 0.000 0.000 0.192 168 D C 2.132 178.396 176.300 -0.060 0.000 1.001 168 D CA 1.438 55.451 54.000 0.023 0.000 0.844 168 D CB -0.828 39.975 40.800 0.006 0.000 0.944 168 D HN 0.238 nan 8.370 nan 0.000 0.447 169 F N 1.323 121.079 119.950 -0.322 0.000 2.102 169 F HA -0.170 4.357 4.527 0.000 0.000 0.298 169 F C 2.249 178.053 175.800 0.006 0.000 1.105 169 F CA 1.712 59.569 58.000 -0.239 0.000 1.239 169 F CB -0.235 38.497 39.000 -0.446 0.000 0.991 169 F HN -0.053 nan 8.300 nan 0.000 0.474 170 A N -0.185 122.769 122.820 0.224 0.000 1.933 170 A HA -0.202 4.118 4.320 0.000 0.000 0.218 170 A C 2.291 179.930 177.584 0.092 0.000 1.175 170 A CA 1.763 53.915 52.037 0.191 0.000 0.628 170 A CB -0.745 18.357 19.000 0.170 0.000 0.814 170 A HN 0.453 nan 8.150 nan 0.000 0.444 171 K N -0.194 120.247 120.400 0.069 0.000 2.025 171 K HA -0.150 4.170 4.320 0.000 0.000 0.207 171 K C 2.207 178.758 176.600 -0.083 0.000 1.049 171 K CA 1.643 57.956 56.287 0.043 0.000 0.933 171 K CB -0.170 32.396 32.500 0.110 0.000 0.714 171 K HN 0.460 nan 8.250 nan 0.000 0.438 172 K N -0.300 119.971 120.400 -0.214 0.000 2.103 172 K HA -0.169 4.151 4.320 0.000 0.000 0.207 172 K C 0.555 176.784 176.600 -0.618 0.000 1.048 172 K CA 1.500 57.507 56.287 -0.468 0.000 0.930 172 K CB -0.004 32.079 32.500 -0.696 0.000 0.716 172 K HN 0.196 nan 8.250 nan 0.000 0.444 173 Y N 1.410 121.539 120.300 -0.284 0.000 2.756 173 Y HA 0.257 4.807 4.550 0.000 0.000 0.300 173 Y C -0.478 175.358 175.900 -0.106 0.000 1.113 173 Y CA -0.777 57.178 58.100 -0.242 0.000 1.291 173 Y CB 0.067 38.278 38.460 -0.415 0.000 1.175 173 Y HN 0.065 nan 8.280 nan 0.000 0.534 174 N N 2.155 120.860 118.700 0.009 0.000 2.678 174 N HA -0.207 4.533 4.740 0.000 0.000 0.268 174 N C -0.805 174.753 175.510 0.081 0.000 1.010 174 N CA 0.628 53.701 53.050 0.039 0.000 0.784 174 N CB -0.386 38.116 38.487 0.025 0.000 0.905 174 N HN 0.287 nan 8.380 nan 0.000 0.552 175 R N 1.109 121.673 120.500 0.106 0.000 2.346 175 R HA 0.212 4.553 4.340 0.000 0.000 0.311 175 R C 1.222 177.597 176.300 0.124 0.000 0.983 175 R CA -0.645 55.533 56.100 0.130 0.000 0.880 175 R CB 1.594 31.998 30.300 0.174 0.000 1.100 175 R HN 0.145 nan 8.270 nan 0.000 0.453 176 K N 0.279 120.749 120.400 0.116 0.000 2.262 176 K HA 0.183 4.503 4.320 0.000 0.000 0.200 176 K C -0.256 176.422 176.600 0.131 0.000 1.049 176 K CA 0.842 57.196 56.287 0.111 0.000 0.979 176 K CB 0.614 33.167 32.500 0.089 0.000 0.773 176 K HN 0.421 nan 8.250 nan 0.000 0.474 177 S N -0.364 115.418 115.700 0.137 0.000 2.500 177 S HA 0.578 5.049 4.470 0.000 0.000 0.301 177 S C -1.393 173.294 174.600 0.144 0.000 1.092 177 S CA -0.878 57.410 58.200 0.148 0.000 1.030 177 S CB 2.429 65.713 63.200 0.139 0.000 1.031 177 S HN -0.134 nan 8.310 nan 0.000 0.483 178 V N 2.858 122.861 119.914 0.148 0.000 2.483 178 V HA 0.566 4.686 4.120 0.000 0.000 0.297 178 V C -0.530 175.614 176.094 0.084 0.000 1.027 178 V CA -0.449 61.885 62.300 0.056 0.000 0.855 178 V CB 2.082 33.830 31.823 -0.125 0.000 0.995 178 V HN 0.965 nan 8.190 nan 0.000 0.424 179 T N 4.026 118.622 114.554 0.070 0.000 2.824 179 T HA 0.694 5.044 4.350 0.000 0.000 0.282 179 T C -0.062 174.695 174.700 0.094 0.000 0.993 179 T CA -0.352 61.816 62.100 0.114 0.000 0.967 179 T CB 1.726 70.693 68.868 0.164 0.000 0.960 179 T HN 0.858 nan 8.240 nan 0.000 0.441 180 A N 3.103 126.014 122.820 0.152 0.000 2.276 180 A HA 0.653 4.974 4.320 0.000 0.000 0.300 180 A C 0.014 177.791 177.584 0.322 0.000 1.235 180 A CA -0.544 51.641 52.037 0.247 0.000 0.867 180 A CB 0.216 19.352 19.000 0.227 0.000 1.137 180 A HN 0.706 nan 8.150 nan 0.000 0.527 181 V N 4.603 124.683 119.914 0.276 0.000 2.465 181 V HA 0.567 4.687 4.120 0.000 0.000 0.279 181 V C 0.108 176.333 176.094 0.218 0.000 1.045 181 V CA 0.045 62.425 62.300 0.133 0.000 0.938 181 V CB 0.531 32.351 31.823 -0.005 0.000 0.986 181 V HN 1.219 nan 8.190 nan 0.000 0.467 182 H N 2.746 121.800 119.070 -0.026 0.000 2.918 182 H HA 0.733 5.290 4.556 0.000 0.000 0.303 182 H C -0.782 174.465 175.328 -0.134 0.000 1.380 182 H CA -1.154 54.910 56.048 0.026 0.000 1.134 182 H CB 1.622 31.477 29.762 0.154 0.000 1.842 182 H HN 0.261 nan 8.280 nan 0.000 0.533 183 K N -0.037 120.399 120.400 0.060 0.000 3.165 183 K HA 0.553 4.873 4.320 0.000 0.000 0.206 183 K C 0.295 176.999 176.600 0.173 0.000 1.123 183 K CA 0.308 56.575 56.287 -0.033 0.000 0.978 183 K CB 0.168 32.638 32.500 -0.049 0.000 0.749 183 K HN 0.682 nan 8.250 nan 0.000 0.454 184 A N 0.665 123.766 122.820 0.469 0.000 2.168 184 A HA -0.109 4.211 4.320 0.000 0.000 0.215 184 A C 1.383 179.074 177.584 0.178 0.000 1.152 184 A CA 1.221 53.441 52.037 0.305 0.000 0.716 184 A CB -0.519 18.606 19.000 0.209 0.000 0.794 184 A HN 0.606 nan 8.150 nan 0.000 0.465 185 N N -0.178 118.615 118.700 0.154 0.000 2.494 185 N HA 0.060 4.800 4.740 0.000 0.000 0.182 185 N C 0.460 176.006 175.510 0.060 0.000 1.076 185 N CA 0.474 53.578 53.050 0.090 0.000 0.908 185 N CB -0.068 38.458 38.487 0.065 0.000 0.967 185 N HN 0.507 nan 8.380 nan 0.000 0.449 189 L N 1.082 122.338 121.223 0.055 0.000 2.121 189 L HA 0.181 4.521 4.340 0.000 0.000 0.200 189 L C 2.241 179.150 176.870 0.065 0.000 1.077 189 L CA 2.386 57.257 54.840 0.051 0.000 0.766 189 L CB -1.060 41.024 42.059 0.042 0.000 0.931 189 L HN 0.324 nan 8.230 nan 0.000 0.452 190 G N -0.544 108.296 108.800 0.066 0.000 2.604 190 G HA2 -0.278 3.682 3.960 0.000 0.000 0.216 190 G HA3 -0.278 3.682 3.960 0.000 0.000 0.216 190 G C 1.147 176.112 174.900 0.107 0.000 1.265 190 G CA 0.973 46.116 45.100 0.072 0.000 0.804 190 G HN 0.333 nan 8.290 nan 0.000 0.579 191 D N 0.449 120.922 120.400 0.121 0.000 2.219 191 D HA 0.027 4.667 4.640 0.000 0.000 0.205 191 D C 2.546 178.957 176.300 0.185 0.000 0.970 191 D CA 1.015 55.123 54.000 0.180 0.000 0.851 191 D CB -0.617 40.321 40.800 0.230 0.000 0.943 191 D HN 0.305 nan 8.370 nan 0.000 0.488 192 G N 1.038 109.910 108.800 0.121 0.000 2.480 192 G HA2 -0.267 3.693 3.960 0.000 0.000 0.216 192 G HA3 -0.267 3.693 3.960 0.000 0.000 0.216 192 G C 1.572 176.514 174.900 0.070 0.000 1.200 192 G CA 0.844 45.984 45.100 0.068 0.000 0.782 192 G HN 0.304 nan 8.290 nan 0.000 0.554 193 L N -0.351 120.926 121.223 0.090 0.000 2.013 193 L HA -0.046 4.294 4.340 0.000 0.000 0.212 193 L C 2.499 179.429 176.870 0.100 0.000 1.073 193 L CA 2.101 56.989 54.840 0.080 0.000 0.753 193 L CB -0.636 41.472 42.059 0.082 0.000 0.890 193 L HN 0.237 nan 8.230 nan 0.000 0.432 194 F N 0.502 120.458 119.950 0.010 0.000 2.069 194 F HA -0.274 4.253 4.527 0.000 0.000 0.298 194 F C 2.829 178.630 175.800 0.002 0.000 1.113 194 F CA 2.275 60.285 58.000 0.017 0.000 1.214 194 F CB -0.334 38.690 39.000 0.040 0.000 0.978 194 F HN 0.122 nan 8.300 nan 0.000 0.474 195 R N 0.421 121.019 120.500 0.164 0.000 2.096 195 R HA -0.183 4.157 4.340 0.000 0.000 0.235 195 R C 1.982 178.241 176.300 -0.068 0.000 1.127 195 R CA 1.892 57.974 56.100 -0.029 0.000 0.968 195 R CB -0.400 29.708 30.300 -0.320 0.000 0.861 195 R HN 0.322 nan 8.270 nan 0.000 0.440 196 N N 1.036 119.710 118.700 -0.044 0.000 2.047 196 N HA -0.138 4.603 4.740 0.000 0.000 0.193 196 N C 1.994 177.484 175.510 -0.034 0.000 1.055 196 N CA 1.753 54.785 53.050 -0.030 0.000 0.847 196 N CB -0.466 38.014 38.487 -0.012 0.000 1.038 196 N HN 0.225 nan 8.380 nan 0.000 0.427 197 I N 1.735 122.276 120.570 -0.048 0.000 2.229 197 I HA -0.289 3.881 4.170 0.000 0.000 0.250 197 I C 2.033 178.119 176.117 -0.050 0.000 1.096 197 I CA 1.033 62.301 61.300 -0.053 0.000 1.358 197 I CB -0.353 37.602 38.000 -0.074 0.000 1.047 197 I HN 0.121 nan 8.210 nan 0.000 0.422 198 I N 0.783 121.286 120.570 -0.113 0.000 2.110 198 I HA -0.237 3.933 4.170 0.000 0.000 0.236 198 I C 2.960 179.158 176.117 0.134 0.000 1.068 198 I CA 2.340 63.630 61.300 -0.017 0.000 1.333 198 I CB -1.599 36.308 38.000 -0.156 0.000 1.054 198 I HN 0.395 nan 8.210 nan 0.000 0.402 199 T N -0.978 113.620 114.554 0.072 0.000 2.788 199 T HA -0.252 4.098 4.350 0.000 0.000 0.268 199 T C 1.727 176.451 174.700 0.039 0.000 1.044 199 T CA 1.647 63.798 62.100 0.085 0.000 1.139 199 T CB -0.569 68.330 68.868 0.052 0.000 0.867 199 T HN 0.466 nan 8.240 nan 0.000 0.454 200 E N 1.536 121.747 120.200 0.018 0.000 2.085 200 E HA -0.157 4.193 4.350 0.000 0.000 0.194 200 E C 2.054 178.649 176.600 -0.007 0.000 0.994 200 E CA 1.592 57.993 56.400 0.003 0.000 0.801 200 E CB -0.297 29.402 29.700 -0.000 0.000 0.743 200 E HN 0.868 nan 8.360 nan 0.000 0.453 201 I N -2.534 118.040 120.570 0.006 0.000 3.904 201 I HA 0.358 4.528 4.170 0.000 0.000 0.333 201 I C 1.274 177.311 176.117 -0.133 0.000 1.361 201 I CA 0.398 61.697 61.300 -0.002 0.000 1.116 201 I CB 0.378 38.418 38.000 0.067 0.000 1.028 201 I HN 0.049 nan 8.210 nan 0.000 0.398 202 G N 0.431 109.075 108.800 -0.259 0.000 3.020 202 G HA2 0.125 4.085 3.960 0.000 0.000 0.217 202 G HA3 0.125 4.085 3.960 0.000 0.000 0.217 202 G C 1.212 175.952 174.900 -0.266 0.000 1.144 202 G CA 0.057 44.753 45.100 -0.673 0.000 0.760 202 G HN 0.464 nan 8.290 nan 0.000 0.548 203 Q N 0.073 119.798 119.800 -0.126 0.000 2.387 203 Q HA 0.092 4.432 4.340 0.000 0.000 0.212 203 Q C 2.128 178.087 176.000 -0.067 0.000 0.925 203 Q CA 0.604 56.366 55.803 -0.068 0.000 0.901 203 Q CB 0.191 28.910 28.738 -0.032 0.000 1.020 203 Q HN 0.474 nan 8.270 nan 0.000 0.545 204 K N 0.410 120.769 120.400 -0.067 0.000 2.361 204 K HA 0.160 4.480 4.320 0.000 0.000 0.194 204 K C 0.049 176.587 176.600 -0.104 0.000 1.032 204 K CA 0.403 56.650 56.287 -0.067 0.000 1.048 204 K CB 0.495 32.967 32.500 -0.047 0.000 0.842 204 K HN 0.087 nan 8.250 nan 0.000 0.526 205 E N 0.217 120.339 120.200 -0.129 0.000 2.392 205 E HA 0.256 4.606 4.350 0.000 0.000 0.269 205 E C -1.093 175.362 176.600 -0.242 0.000 0.924 205 E CA -1.387 54.846 56.400 -0.278 0.000 0.784 205 E CB 0.787 30.285 29.700 -0.337 0.000 1.292 205 E HN 0.086 nan 8.360 nan 0.000 0.447 206 Y N -1.930 118.257 120.300 -0.189 0.000 3.037 206 Y HA -0.158 4.392 4.550 0.000 0.000 0.204 206 Y C -2.003 173.778 175.900 -0.198 0.000 1.275 206 Y CA -0.007 57.965 58.100 -0.213 0.000 1.066 206 Y CB -1.812 36.409 38.460 -0.397 0.000 1.305 206 Y HN 0.533 nan 8.280 nan 0.000 0.499 207 P HA -0.052 nan 4.420 nan 0.000 0.229 207 P C 1.136 178.438 177.300 0.004 0.000 1.160 207 P CA 1.217 64.296 63.100 -0.034 0.000 0.777 207 P CB 0.341 32.014 31.700 -0.045 0.000 0.814 208 D N -0.650 119.764 120.400 0.023 0.000 2.312 208 D HA 0.022 4.662 4.640 0.000 0.000 0.211 208 D C 0.894 177.237 176.300 0.072 0.000 0.964 208 D CA 0.667 54.692 54.000 0.041 0.000 0.877 208 D CB 0.071 40.895 40.800 0.040 0.000 0.924 208 D HN 0.238 nan 8.370 nan 0.000 0.515 209 I N 1.186 121.815 120.570 0.099 0.000 2.437 209 I HA 0.113 4.283 4.170 0.000 0.000 0.298 209 I C -0.046 176.157 176.117 0.144 0.000 0.984 209 I CA -0.769 60.621 61.300 0.151 0.000 1.214 209 I CB 1.406 39.560 38.000 0.258 0.000 1.365 209 I HN -0.377 nan 8.210 nan 0.000 0.469 210 D N 5.561 126.053 120.400 0.152 0.000 2.352 210 D HA 0.232 4.872 4.640 0.000 0.000 0.245 210 D C -0.252 176.160 176.300 0.186 0.000 1.224 210 D CA 0.015 54.097 54.000 0.137 0.000 0.879 210 D CB 1.348 42.215 40.800 0.112 0.000 1.057 210 D HN 0.058 nan 8.370 nan 0.000 0.491 211 V N 1.952 121.978 119.914 0.186 0.000 2.567 211 V HA 0.623 4.743 4.120 0.000 0.000 0.289 211 V C 0.568 176.759 176.094 0.162 0.000 1.049 211 V CA -0.492 61.945 62.300 0.229 0.000 0.969 211 V CB 1.430 33.405 31.823 0.253 0.000 0.995 211 V HN 0.672 nan 8.190 nan 0.000 0.471 212 S N 2.201 118.000 115.700 0.164 0.000 2.615 212 S HA 0.760 5.230 4.470 0.000 0.000 0.269 212 S C -0.847 173.850 174.600 0.161 0.000 1.161 212 S CA -0.886 57.402 58.200 0.146 0.000 0.817 212 S CB 1.864 65.151 63.200 0.145 0.000 1.131 212 S HN 0.648 nan 8.310 nan 0.000 0.467 213 S N 0.265 116.070 115.700 0.174 0.000 2.648 213 S HA 0.875 5.345 4.470 0.000 0.000 0.305 213 S C -0.912 173.836 174.600 0.246 0.000 1.094 213 S CA -0.793 57.555 58.200 0.247 0.000 0.983 213 S CB 1.418 64.774 63.200 0.261 0.000 1.101 213 S HN 0.906 nan 8.310 nan 0.000 0.514 214 I N 0.948 121.664 120.570 0.243 0.000 2.787 214 I HA 0.400 4.570 4.170 0.000 0.000 0.294 214 I C -1.739 174.245 176.117 -0.223 0.000 1.365 214 I CA -0.935 60.406 61.300 0.068 0.000 1.029 214 I CB 1.147 39.208 38.000 0.102 0.000 1.313 214 I HN 0.627 nan 8.210 nan 0.000 0.431 215 I N 7.452 127.839 120.570 -0.304 0.000 2.496 215 I HA 0.078 4.248 4.170 0.000 0.000 0.285 215 I C 1.350 177.248 176.117 -0.365 0.000 1.080 215 I CA -0.091 60.912 61.300 -0.495 0.000 1.404 215 I CB 1.538 39.350 38.000 -0.314 0.000 1.403 215 I HN 0.541 nan 8.210 nan 0.000 0.539 216 V N 6.247 125.870 119.914 -0.485 0.000 2.324 216 V HA -0.310 3.810 4.120 0.000 0.000 0.250 216 V C 2.134 178.041 176.094 -0.311 0.000 1.060 216 V CA 2.817 64.826 62.300 -0.486 0.000 1.042 216 V CB -0.524 30.750 31.823 -0.916 0.000 0.650 216 V HN 1.028 nan 8.190 nan 0.000 0.450 217 D N -0.585 119.662 120.400 -0.256 0.000 2.097 217 D HA -0.255 4.385 4.640 0.000 0.000 0.197 217 D C 2.062 178.297 176.300 -0.108 0.000 0.984 217 D CA 1.956 55.861 54.000 -0.158 0.000 0.826 217 D CB -1.212 39.514 40.800 -0.125 0.000 0.973 217 D HN 0.648 nan 8.370 nan 0.000 0.460 218 N N 0.933 119.573 118.700 -0.100 0.000 2.244 218 N HA -0.124 4.616 4.740 0.000 0.000 0.183 218 N C 1.908 177.415 175.510 -0.004 0.000 1.016 218 N CA 1.230 54.254 53.050 -0.043 0.000 0.866 218 N CB -0.016 38.451 38.487 -0.033 0.000 0.980 218 N HN 0.224 nan 8.380 nan 0.000 0.430 219 A N 0.768 123.557 122.820 -0.053 0.000 1.902 219 A HA -0.018 4.302 4.320 0.000 0.000 0.217 219 A C 1.659 179.209 177.584 -0.056 0.000 1.181 219 A CA 0.864 52.870 52.037 -0.051 0.000 0.623 219 A CB -0.617 18.258 19.000 -0.209 0.000 0.818 219 A HN 0.357 nan 8.150 nan 0.000 0.443 223 A N 0.241 123.227 122.820 0.277 0.000 1.940 223 A HA -0.131 4.190 4.320 0.000 0.000 0.219 223 A C 1.859 179.474 177.584 0.053 0.000 1.176 223 A CA 2.067 54.217 52.037 0.189 0.000 0.631 223 A CB -0.590 18.410 19.000 -0.000 0.000 0.814 223 A HN 0.196 nan 8.150 nan 0.000 0.446 224 V N -1.220 118.707 119.914 0.021 0.000 2.649 224 V HA -0.023 4.097 4.120 0.000 0.000 0.248 224 V C 2.759 178.852 176.094 -0.001 0.000 1.054 224 V CA 1.721 64.016 62.300 -0.008 0.000 1.073 224 V CB -0.223 31.591 31.823 -0.016 0.000 0.699 224 V HN 0.622 nan 8.190 nan 0.000 0.463 225 A N -0.918 121.910 122.820 0.013 0.000 1.973 225 A HA 0.167 4.487 4.320 0.000 0.000 0.210 225 A C 1.280 178.869 177.584 0.008 0.000 1.200 225 A CA 0.480 52.523 52.037 0.009 0.000 0.707 225 A CB 0.210 19.215 19.000 0.008 0.000 0.862 225 A HN 0.428 nan 8.150 nan 0.000 0.461 226 K N -0.436 119.967 120.400 0.004 0.000 3.050 226 K HA 0.247 4.568 4.320 0.000 0.000 0.185 226 K C -2.598 173.967 176.600 -0.058 0.000 1.147 226 K CA -1.186 55.093 56.287 -0.013 0.000 0.916 226 K CB 1.769 34.249 32.500 -0.033 0.000 1.119 226 K HN 0.083 nan 8.250 nan 0.000 0.605 227 P HA -0.048 nan 4.420 nan 0.000 0.229 227 P C 0.495 177.743 177.300 -0.086 0.000 1.160 227 P CA 0.839 63.921 63.100 -0.029 0.000 0.777 227 P CB 0.183 31.814 31.700 -0.115 0.000 0.814 228 H N -0.054 119.005 119.070 -0.018 0.000 2.521 228 H HA -0.082 4.474 4.556 0.000 0.000 0.286 228 H C 2.127 177.410 175.328 -0.075 0.000 1.034 228 H CA 0.991 57.030 56.048 -0.014 0.000 1.278 228 H CB -0.307 29.448 29.762 -0.011 0.000 1.386 228 H HN 0.320 nan 8.280 nan 0.000 0.567 229 Q N 0.401 120.116 119.800 -0.142 0.000 2.436 229 Q HA -0.053 4.287 4.340 0.000 0.000 0.209 229 Q C -0.359 175.444 176.000 -0.329 0.000 0.965 229 Q CA 0.502 56.126 55.803 -0.298 0.000 0.910 229 Q CB 0.136 28.577 28.738 -0.495 0.000 0.980 229 Q HN 0.350 nan 8.270 nan 0.000 0.491 230 F N 0.549 120.530 119.950 0.052 0.000 2.397 230 F HA 0.269 4.796 4.527 0.000 0.000 0.331 230 F C 0.873 176.713 175.800 0.067 0.000 1.090 230 F CA -0.958 57.071 58.000 0.048 0.000 1.065 230 F CB 1.497 40.511 39.000 0.024 0.000 1.184 230 F HN -0.059 nan 8.300 nan 0.000 0.499 231 D N 0.622 121.195 120.400 0.289 0.000 3.203 231 D HA 0.155 4.795 4.640 0.000 0.000 0.249 231 D C -0.687 175.720 176.300 0.178 0.000 1.522 231 D CA 0.800 54.919 54.000 0.200 0.000 1.248 231 D CB 0.662 41.562 40.800 0.166 0.000 1.126 231 D HN 0.131 nan 8.370 nan 0.000 0.326 232 V N 2.330 122.334 119.914 0.149 0.000 2.604 232 V HA 0.450 4.570 4.120 0.000 0.000 0.305 232 V C -0.414 175.708 176.094 0.047 0.000 1.043 232 V CA -0.711 61.645 62.300 0.093 0.000 0.888 232 V CB 2.147 34.016 31.823 0.076 0.000 0.995 232 V HN 0.171 nan 8.190 nan 0.000 0.429 233 L N 5.118 126.344 121.223 0.005 0.000 2.333 233 L HA 0.663 5.004 4.340 0.000 0.000 0.280 233 L C -0.823 176.038 176.870 -0.015 0.000 1.004 233 L CA -0.841 53.980 54.840 -0.032 0.000 0.820 233 L CB 2.029 44.018 42.059 -0.116 0.000 1.247 233 L HN 0.358 nan 8.230 nan 0.000 0.416 234 V N 1.336 121.261 119.914 0.019 0.000 2.398 234 V HA 0.698 4.819 4.120 0.000 0.000 0.286 234 V C 0.271 176.509 176.094 0.241 0.000 1.026 234 V CA -0.417 61.933 62.300 0.082 0.000 0.868 234 V CB 1.438 33.275 31.823 0.023 0.000 0.982 234 V HN 0.927 nan 8.190 nan 0.000 0.443 235 T N 3.018 117.693 114.554 0.201 0.000 2.883 235 T HA 0.698 5.048 4.350 0.000 0.000 0.301 235 T C -3.172 171.444 174.700 -0.139 0.000 1.158 235 T CA -2.213 59.921 62.100 0.057 0.000 1.007 235 T CB 2.661 71.531 68.868 0.002 0.000 1.186 235 T HN 0.377 nan 8.240 nan 0.000 0.499 236 P HA 0.256 nan 4.420 nan 0.000 0.274 236 P C 0.414 177.408 177.300 -0.509 0.000 1.256 236 P CA -0.366 62.384 63.100 -0.584 0.000 0.795 236 P CB 0.281 31.462 31.700 -0.864 0.000 1.038 240 G N -0.146 108.619 108.800 -0.059 0.000 2.430 240 G HA2 -0.078 3.883 3.960 0.000 0.000 0.216 240 G HA3 -0.078 3.883 3.960 0.000 0.000 0.216 240 G C 1.546 176.415 174.900 -0.053 0.000 1.146 240 G CA 1.685 46.740 45.100 -0.074 0.000 0.793 240 G HN 0.311 nan 8.290 nan 0.000 0.537 241 T N 1.269 115.784 114.554 -0.066 0.000 2.788 241 T HA -0.003 4.347 4.350 0.000 0.000 0.268 241 T C 2.334 177.036 174.700 0.004 0.000 1.044 241 T CA 0.726 62.819 62.100 -0.012 0.000 1.139 241 T CB -0.087 68.801 68.868 0.033 0.000 0.867 241 T HN 0.221 nan 8.240 nan 0.000 0.454 242 I N 0.423 120.997 120.570 0.006 0.000 2.235 242 I HA -0.051 4.119 4.170 0.000 0.000 0.241 242 I C 2.246 178.329 176.117 -0.056 0.000 1.085 242 I CA 1.080 62.377 61.300 -0.006 0.000 1.378 242 I CB -0.325 37.682 38.000 0.012 0.000 1.076 242 I HN 0.176 nan 8.210 nan 0.000 0.415 243 L N 0.592 121.768 121.223 -0.078 0.000 2.083 243 L HA -0.119 4.221 4.340 0.000 0.000 0.209 243 L C 2.689 179.431 176.870 -0.213 0.000 1.083 243 L CA 1.386 56.135 54.840 -0.153 0.000 0.752 243 L CB -1.203 40.757 42.059 -0.165 0.000 0.899 243 L HN 0.333 nan 8.230 nan 0.000 0.433 244 G N 0.397 109.133 108.800 -0.107 0.000 2.514 244 G HA2 -0.316 3.645 3.960 0.000 0.000 0.217 244 G HA3 -0.316 3.645 3.960 0.000 0.000 0.217 244 G C 1.376 176.185 174.900 -0.152 0.000 1.198 244 G CA 0.948 46.024 45.100 -0.040 0.000 0.780 244 G HN 0.328 nan 8.290 nan 0.000 0.565 245 N N 0.587 119.259 118.700 -0.045 0.000 2.223 245 N HA -0.029 4.711 4.740 0.000 0.000 0.185 245 N C 2.277 177.725 175.510 -0.103 0.000 1.016 245 N CA 0.695 53.742 53.050 -0.004 0.000 0.863 245 N CB -0.188 38.343 38.487 0.074 0.000 0.983 245 N HN 0.379 nan 8.380 nan 0.000 0.429 246 I N 0.659 121.131 120.570 -0.163 0.000 2.163 246 I HA -0.210 3.960 4.170 0.000 0.000 0.243 246 I C 2.429 178.372 176.117 -0.291 0.000 1.085 246 I CA 1.446 62.637 61.300 -0.182 0.000 1.347 246 I CB -0.670 37.228 38.000 -0.170 0.000 1.044 246 I HN 0.150 nan 8.210 nan 0.000 0.408 247 G N 0.262 108.710 108.800 -0.587 0.000 2.422 247 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 247 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 247 G C 1.864 176.409 174.900 -0.592 0.000 1.146 247 G CA 0.794 45.330 45.100 -0.940 0.000 0.769 247 G HN 0.498 nan 8.290 nan 0.000 0.547 248 A N 1.359 123.960 122.820 -0.365 0.000 1.883 248 A HA 0.188 4.508 4.320 0.000 0.000 0.217 248 A C 2.848 180.461 177.584 0.048 0.000 1.186 248 A CA 2.495 54.613 52.037 0.134 0.000 0.624 248 A CB -0.947 18.180 19.000 0.213 0.000 0.822 248 A HN 0.811 nan 8.150 nan 0.000 0.444 249 A N -0.345 122.459 122.820 -0.027 0.000 1.877 249 A HA -0.067 4.253 4.320 0.000 0.000 0.216 249 A C 2.147 179.717 177.584 -0.024 0.000 1.186 249 A CA 1.508 53.530 52.037 -0.026 0.000 0.620 249 A CB -0.716 18.259 19.000 -0.041 0.000 0.822 249 A HN 0.483 nan 8.150 nan 0.000 0.443 250 L N -0.467 120.724 121.223 -0.053 0.000 2.189 250 L HA -0.207 4.133 4.340 0.000 0.000 0.214 250 L C 2.299 179.169 176.870 0.001 0.000 1.097 250 L CA 1.776 56.591 54.840 -0.041 0.000 0.764 250 L CB -0.469 41.542 42.059 -0.079 0.000 0.900 250 L HN 0.748 nan 8.230 nan 0.000 0.436 251 I N -5.613 114.979 120.570 0.037 0.000 4.057 251 I HA 0.410 4.580 4.170 0.000 0.000 0.334 251 I C 1.337 177.483 176.117 0.048 0.000 1.308 251 I CA 0.634 61.974 61.300 0.067 0.000 1.125 251 I CB 0.682 38.761 38.000 0.131 0.000 1.034 251 I HN 0.097 nan 8.210 nan 0.000 0.401 252 G N 0.630 109.449 108.800 0.032 0.000 3.514 252 G HA2 0.267 4.228 3.960 0.000 0.000 0.197 252 G HA3 0.267 4.228 3.960 0.000 0.000 0.197 252 G C 0.403 175.304 174.900 0.001 0.000 1.098 252 G CA -0.114 44.993 45.100 0.011 0.000 0.884 252 G HN 1.134 nan 8.290 nan 0.000 0.433 253 G N -0.727 108.086 108.800 0.021 0.000 2.356 253 G HA2 0.500 4.460 3.960 0.000 0.000 0.300 253 G HA3 0.500 4.460 3.960 0.000 0.000 0.300 253 G C -2.562 172.365 174.900 0.044 0.000 1.331 253 G CA 0.364 45.470 45.100 0.010 0.000 0.905 253 G HN 0.199 nan 8.290 nan 0.000 0.587 254 P HA 0.100 nan 4.420 nan 0.000 0.230 254 P C 1.617 178.948 177.300 0.052 0.000 1.158 254 P CA 1.513 64.672 63.100 0.098 0.000 0.769 254 P CB 0.166 31.931 31.700 0.108 0.000 0.807 255 G N -1.060 107.743 108.800 0.005 0.000 2.985 255 G HA2 0.025 3.985 3.960 0.000 0.000 0.209 255 G HA3 0.025 3.985 3.960 0.000 0.000 0.209 255 G C 0.914 175.795 174.900 -0.031 0.000 1.165 255 G CA 0.053 45.137 45.100 -0.027 0.000 0.776 255 G HN 0.255 nan 8.290 nan 0.000 0.541 256 L N 0.471 121.690 121.223 -0.007 0.000 2.808 256 L HA 0.304 4.644 4.340 0.000 0.000 0.246 256 L C -0.260 176.607 176.870 -0.004 0.000 1.153 256 L CA -0.093 54.740 54.840 -0.012 0.000 0.956 256 L CB 1.038 43.094 42.059 -0.004 0.000 1.270 256 L HN -0.140 nan 8.230 nan 0.000 0.528 257 V N 1.154 121.064 119.914 -0.008 0.000 2.347 257 V HA 0.558 4.678 4.120 0.000 0.000 0.280 257 V C 0.589 176.625 176.094 -0.095 0.000 1.021 257 V CA -0.674 61.580 62.300 -0.077 0.000 0.847 257 V CB 1.254 33.030 31.823 -0.079 0.000 0.990 257 V HN 0.217 nan 8.190 nan 0.000 0.444 258 A N 4.023 126.781 122.820 -0.102 0.000 2.340 258 A HA 0.859 5.179 4.320 0.000 0.000 0.268 258 A C 0.522 178.046 177.584 -0.099 0.000 1.100 258 A CA 0.293 52.296 52.037 -0.057 0.000 0.803 258 A CB 0.806 19.805 19.000 -0.001 0.000 1.043 258 A HN 1.133 nan 8.150 nan 0.000 0.488 259 G N -1.018 107.755 108.800 -0.045 0.000 2.690 259 G HA2 0.811 4.771 3.960 0.000 0.000 0.293 259 G HA3 0.811 4.771 3.960 0.000 0.000 0.293 259 G C -0.953 173.932 174.900 -0.025 0.000 1.399 259 G CA 0.069 45.127 45.100 -0.070 0.000 0.890 259 G HN 1.807 nan 8.290 nan 0.000 0.485 260 A N 0.711 123.456 122.820 -0.126 0.000 2.574 260 A HA 0.796 5.116 4.320 0.000 0.000 0.297 260 A C -1.486 175.745 177.584 -0.589 0.000 1.062 260 A CA -0.847 50.938 52.037 -0.419 0.000 0.686 260 A CB 1.881 20.660 19.000 -0.368 0.000 1.285 260 A HN 0.524 nan 8.150 nan 0.000 0.403 261 N N 0.259 118.411 118.700 -0.914 0.000 2.342 261 N HA 0.748 5.488 4.740 0.000 0.000 0.293 261 N C -1.701 173.195 175.510 -1.024 0.000 1.026 261 N CA -0.043 52.569 53.050 -0.730 0.000 0.857 261 N CB 1.101 39.317 38.487 -0.452 0.000 1.256 261 N HN 0.460 nan 8.380 nan 0.000 0.484 262 F N 0.007 119.671 119.950 -0.476 0.000 2.507 262 F HA 0.687 5.214 4.527 0.000 0.000 0.325 262 F C 1.113 176.574 175.800 -0.564 0.000 1.116 262 F CA -0.687 57.055 58.000 -0.431 0.000 0.930 262 F CB 2.046 40.884 39.000 -0.269 0.000 1.146 262 F HN 0.408 nan 8.300 nan 0.000 0.447 263 G N 1.548 110.271 108.800 -0.128 0.000 2.932 263 G HA2 0.378 4.338 3.960 0.000 0.000 0.283 263 G HA3 0.378 4.338 3.960 0.000 0.000 0.283 263 G C 0.347 175.289 174.900 0.070 0.000 1.336 263 G CA -0.794 44.261 45.100 -0.075 0.000 1.056 263 G HN 0.665 nan 8.290 nan 0.000 0.522 264 R N -1.103 119.488 120.500 0.152 0.000 2.075 264 R HA -0.023 4.317 4.340 0.000 0.000 0.232 264 R C 1.152 177.448 176.300 -0.007 0.000 1.126 264 R CA 2.148 58.321 56.100 0.122 0.000 0.963 264 R CB -0.060 30.313 30.300 0.121 0.000 0.858 264 R HN 0.465 nan 8.270 nan 0.000 0.435 265 D N -1.287 118.977 120.400 -0.226 0.000 2.324 265 D HA 0.031 4.671 4.640 0.000 0.000 0.212 265 D C -0.026 176.050 176.300 -0.372 0.000 0.984 265 D CA 0.702 54.445 54.000 -0.429 0.000 0.885 265 D CB 0.235 40.522 40.800 -0.854 0.000 0.996 265 D HN 0.198 nan 8.370 nan 0.000 0.505 266 Y N 0.155 120.506 120.300 0.085 0.000 2.602 266 Y HA 0.655 5.205 4.550 0.000 0.000 0.330 266 Y C 0.030 175.922 175.900 -0.013 0.000 1.114 266 Y CA -1.501 56.627 58.100 0.046 0.000 1.182 266 Y CB 1.656 40.120 38.460 0.007 0.000 1.305 266 Y HN -0.233 nan 8.280 nan 0.000 0.502 267 A N 0.758 123.622 122.820 0.073 0.000 2.437 267 A HA 0.690 5.011 4.320 0.000 0.000 0.293 267 A C -1.974 175.373 177.584 -0.395 0.000 1.038 267 A CA -0.572 51.264 52.037 -0.336 0.000 0.708 267 A CB 0.950 19.679 19.000 -0.452 0.000 1.251 267 A HN 0.453 nan 8.150 nan 0.000 0.409 268 V N 2.609 122.161 119.914 -0.604 0.000 2.487 268 V HA 0.541 4.661 4.120 0.000 0.000 0.298 268 V C -1.075 174.637 176.094 -0.636 0.000 1.028 268 V CA -0.323 61.730 62.300 -0.412 0.000 0.860 268 V CB 1.254 32.930 31.823 -0.244 0.000 0.991 268 V HN 0.721 nan 8.190 nan 0.000 0.427 269 F N 3.938 123.747 119.950 -0.235 0.000 2.415 269 F HA 0.646 5.174 4.527 0.000 0.000 0.348 269 F C 0.550 176.239 175.800 -0.184 0.000 1.119 269 F CA -0.305 57.563 58.000 -0.219 0.000 1.069 269 F CB 1.396 40.302 39.000 -0.156 0.000 1.124 269 F HN 0.656 nan 8.300 nan 0.000 0.472 270 E N 3.355 123.529 120.200 -0.044 0.000 2.456 270 E HA 0.585 4.935 4.350 0.000 0.000 0.276 270 E C -3.196 173.364 176.600 -0.066 0.000 0.981 270 E CA -2.863 53.486 56.400 -0.085 0.000 0.814 270 E CB 2.049 31.666 29.700 -0.138 0.000 1.382 270 E HN 0.103 nan 8.360 nan 0.000 0.459 271 P HA 0.079 nan 4.420 nan 0.000 0.268 271 P C 0.514 177.774 177.300 -0.067 0.000 1.205 271 P CA 0.288 63.354 63.100 -0.057 0.000 0.771 271 P CB 0.726 32.399 31.700 -0.045 0.000 0.858 272 G N 1.033 109.782 108.800 -0.085 0.000 2.744 272 G HA2 -0.138 3.822 3.960 0.000 0.000 0.211 272 G HA3 -0.138 3.822 3.960 0.000 0.000 0.211 272 G C 1.427 176.302 174.900 -0.042 0.000 1.143 272 G CA 0.469 45.491 45.100 -0.129 0.000 0.788 272 G HN 0.516 nan 8.290 nan 0.000 0.534 273 S N -0.516 115.198 115.700 0.023 0.000 2.499 273 S HA 0.171 4.641 4.470 0.000 0.000 0.225 273 S C 1.185 175.789 174.600 0.008 0.000 1.050 273 S CA -0.013 58.262 58.200 0.125 0.000 0.928 273 S CB 0.018 63.354 63.200 0.226 0.000 0.803 273 S HN 0.258 nan 8.310 nan 0.000 0.506 274 R N 1.598 122.071 120.500 -0.044 0.000 3.157 274 R HA -0.082 4.258 4.340 0.000 0.000 0.259 274 R C -1.408 174.688 176.300 -0.340 0.000 1.018 274 R CA 0.468 56.480 56.100 -0.147 0.000 0.678 274 R CB -2.257 27.955 30.300 -0.146 0.000 1.225 274 R HN 0.497 nan 8.270 nan 0.000 0.408 275 H N -1.208 117.872 119.070 0.017 0.000 2.717 275 H HA 0.293 4.849 4.556 0.000 0.000 0.366 275 H C 0.938 176.276 175.328 0.017 0.000 1.132 275 H CA -0.346 55.716 56.048 0.023 0.000 1.180 275 H CB 1.840 31.614 29.762 0.020 0.000 1.678 275 H HN -0.026 nan 8.280 nan 0.000 0.537 276 V N 1.036 121.044 119.914 0.158 0.000 2.788 276 V HA 0.037 4.157 4.120 0.000 0.000 0.251 276 V C 1.649 177.788 176.094 0.075 0.000 1.068 276 V CA 1.065 63.429 62.300 0.106 0.000 1.090 276 V CB -0.485 31.432 31.823 0.157 0.000 0.710 276 V HN 1.129 nan 8.190 nan 0.000 0.467 277 G N 0.586 109.435 108.800 0.080 0.000 2.249 277 G HA2 -0.297 3.664 3.960 0.000 0.000 0.273 277 G HA3 -0.297 3.664 3.960 0.000 0.000 0.273 277 G C 0.731 175.641 174.900 0.018 0.000 1.036 277 G CA 0.723 45.843 45.100 0.034 0.000 0.824 277 G HN 0.408 nan 8.290 nan 0.000 0.504 278 L N 0.278 121.517 121.223 0.027 0.000 2.051 278 L HA -0.215 4.125 4.340 0.000 0.000 0.214 278 L C 3.021 179.879 176.870 -0.021 0.000 1.076 278 L CA 2.557 57.391 54.840 -0.011 0.000 0.758 278 L CB -0.411 41.621 42.059 -0.045 0.000 0.890 278 L HN 0.687 nan 8.230 nan 0.000 0.433 279 D N 0.837 121.229 120.400 -0.012 0.000 2.182 279 D HA -0.227 4.413 4.640 0.000 0.000 0.201 279 D C 1.485 177.774 176.300 -0.018 0.000 0.986 279 D CA 1.521 55.511 54.000 -0.017 0.000 0.847 279 D CB -0.385 40.407 40.800 -0.013 0.000 0.942 279 D HN 0.635 nan 8.370 nan 0.000 0.467 280 I N -2.495 118.065 120.570 -0.017 0.000 3.805 280 I HA 0.283 4.453 4.170 0.000 0.000 0.337 280 I C 0.279 176.385 176.117 -0.018 0.000 1.539 280 I CA -0.944 60.345 61.300 -0.018 0.000 1.176 280 I CB -0.143 37.844 38.000 -0.021 0.000 1.248 280 I HN -0.277 nan 8.210 nan 0.000 0.437 281 K N 2.185 122.574 120.400 -0.018 0.000 2.379 281 K HA 0.322 4.642 4.320 0.000 0.000 0.284 281 K C 1.194 177.784 176.600 -0.017 0.000 1.044 281 K CA 1.014 57.290 56.287 -0.019 0.000 0.974 281 K CB 0.440 32.928 32.500 -0.020 0.000 0.962 281 K HN 0.592 nan 8.250 nan 0.000 0.474 282 G N 3.275 112.065 108.800 -0.017 0.000 2.179 282 G HA2 -0.288 3.673 3.960 0.000 0.000 0.260 282 G HA3 -0.288 3.673 3.960 0.000 0.000 0.260 282 G C 0.575 175.469 174.900 -0.011 0.000 0.977 282 G CA 0.488 45.580 45.100 -0.014 0.000 0.641 282 G HN 0.742 nan 8.290 nan 0.000 0.533 283 Q N -0.472 119.321 119.800 -0.012 0.000 2.392 283 Q HA 0.144 4.485 4.340 0.000 0.000 0.203 283 Q C 1.490 177.486 176.000 -0.007 0.000 0.917 283 Q CA 0.303 56.100 55.803 -0.010 0.000 0.939 283 Q CB 0.180 28.911 28.738 -0.012 0.000 1.063 283 Q HN 0.465 nan 8.270 nan 0.000 0.516 284 N N 0.281 118.977 118.700 -0.008 0.000 2.714 284 N HA -0.168 4.573 4.740 0.000 0.000 0.250 284 N C 0.385 175.894 175.510 -0.001 0.000 1.117 284 N CA 0.906 53.955 53.050 -0.002 0.000 0.719 284 N CB -1.176 37.315 38.487 0.006 0.000 1.081 284 N HN 0.327 nan 8.380 nan 0.000 0.557 285 V N -3.061 116.846 119.914 -0.012 0.000 3.471 285 V HA 0.593 4.714 4.120 0.000 0.000 0.258 285 V C 1.236 177.308 176.094 -0.035 0.000 1.192 285 V CA 0.771 63.060 62.300 -0.019 0.000 1.116 285 V CB 0.020 31.829 31.823 -0.022 0.000 0.792 285 V HN 0.475 nan 8.190 nan 0.000 0.459 286 A N 2.185 124.984 122.820 -0.034 0.000 2.448 286 A HA 0.350 4.670 4.320 0.000 0.000 0.239 286 A C 0.290 177.831 177.584 -0.071 0.000 1.080 286 A CA 0.435 52.444 52.037 -0.048 0.000 0.779 286 A CB -0.184 18.794 19.000 -0.037 0.000 1.026 286 A HN 0.634 nan 8.150 nan 0.000 0.499 287 N N 0.487 119.129 118.700 -0.096 0.000 2.424 287 N HA 0.464 5.204 4.740 0.000 0.000 0.271 287 N C -2.453 173.002 175.510 -0.092 0.000 0.985 287 N CA -2.275 50.679 53.050 -0.160 0.000 0.921 287 N CB 1.706 40.068 38.487 -0.209 0.000 1.149 287 N HN 0.179 nan 8.380 nan 0.000 0.492 288 P HA 0.184 nan 4.420 nan 0.000 0.261 288 P C 0.744 178.085 177.300 0.067 0.000 1.268 288 P CA 0.133 63.252 63.100 0.033 0.000 0.833 288 P CB 0.398 32.157 31.700 0.099 0.000 1.231 289 T N -0.047 114.542 114.554 0.057 0.000 2.653 289 T HA -0.137 4.213 4.350 0.000 0.000 0.268 289 T C 1.288 176.008 174.700 0.033 0.000 1.035 289 T CA 1.549 63.701 62.100 0.086 0.000 1.154 289 T CB -0.809 68.062 68.868 0.004 0.000 0.862 289 T HN 0.216 nan 8.240 nan 0.000 0.441 293 L N 1.703 122.959 121.223 0.055 0.000 2.083 293 L HA -0.139 4.201 4.340 0.000 0.000 0.209 293 L C 2.565 179.468 176.870 0.055 0.000 1.083 293 L CA 2.416 57.301 54.840 0.075 0.000 0.752 293 L CB -0.461 41.644 42.059 0.077 0.000 0.899 293 L HN 0.446 nan 8.230 nan 0.000 0.433 294 S N -1.538 114.180 115.700 0.031 0.000 2.453 294 S HA -0.141 4.329 4.470 0.000 0.000 0.231 294 S C 2.098 176.688 174.600 -0.017 0.000 1.005 294 S CA 0.927 59.155 58.200 0.046 0.000 0.949 294 S CB -0.209 63.024 63.200 0.055 0.000 0.774 294 S HN 0.463 nan 8.310 nan 0.000 0.510 295 S N 2.654 118.335 115.700 -0.032 0.000 2.382 295 S HA -0.184 4.286 4.470 0.000 0.000 0.228 295 S C 2.178 176.783 174.600 0.010 0.000 1.027 295 S CA 2.009 60.177 58.200 -0.052 0.000 0.991 295 S CB -1.350 61.797 63.200 -0.089 0.000 0.823 295 S HN 0.797 nan 8.310 nan 0.000 0.469 296 T N 0.557 115.143 114.554 0.055 0.000 2.821 296 T HA 0.107 4.457 4.350 0.000 0.000 0.267 296 T C 1.219 175.915 174.700 -0.007 0.000 1.046 296 T CA 0.511 62.653 62.100 0.070 0.000 1.139 296 T CB -0.830 68.097 68.868 0.098 0.000 0.871 296 T HN 0.389 nan 8.240 nan 0.000 0.454 300 N N 0.567 119.278 118.700 0.018 0.000 2.132 300 N HA -0.251 4.489 4.740 0.000 0.000 0.191 300 N C 1.471 177.044 175.510 0.105 0.000 1.015 300 N CA 2.427 55.522 53.050 0.074 0.000 0.864 300 N CB -0.233 38.328 38.487 0.124 0.000 1.006 300 N HN 0.436 nan 8.380 nan 0.000 0.430 301 H N 1.222 120.316 119.070 0.039 0.000 2.253 301 H HA -0.045 4.511 4.556 0.000 0.000 0.299 301 H C 1.204 176.552 175.328 0.033 0.000 1.064 301 H CA 1.500 57.627 56.048 0.132 0.000 1.264 301 H CB -0.340 29.611 29.762 0.316 0.000 1.371 301 H HN 0.074 nan 8.280 nan 0.000 0.493 302 L N -0.664 120.520 121.223 -0.066 0.000 2.798 302 L HA 0.332 4.672 4.340 0.000 0.000 0.254 302 L C 1.698 178.446 176.870 -0.204 0.000 1.176 302 L CA 0.781 55.445 54.840 -0.292 0.000 0.991 302 L CB -1.021 40.586 42.059 -0.754 0.000 1.225 302 L HN 0.576 nan 8.230 nan 0.000 0.420 303 G N -1.296 107.460 108.800 -0.074 0.000 2.234 303 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 303 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 303 G C 0.833 175.761 174.900 0.045 0.000 0.987 303 G CA 0.602 45.707 45.100 0.007 0.000 0.625 303 G HN 0.420 nan 8.290 nan 0.000 0.532 304 L N 0.423 121.667 121.223 0.036 0.000 1.886 304 L HA -0.101 4.239 4.340 0.000 0.000 0.226 304 L C 2.353 179.284 176.870 0.102 0.000 1.091 304 L CA 2.886 57.796 54.840 0.117 0.000 0.799 304 L CB -0.730 41.384 42.059 0.091 0.000 0.889 304 L HN 0.904 nan 8.230 nan 0.000 0.429 305 N N -1.571 117.187 118.700 0.097 0.000 2.946 305 N HA -0.302 4.439 4.740 0.000 0.000 0.223 305 N C 0.697 176.228 175.510 0.035 0.000 0.850 305 N CA 1.821 54.909 53.050 0.064 0.000 1.057 305 N CB -1.408 37.107 38.487 0.046 0.000 1.020 305 N HN 0.589 nan 8.380 nan 0.000 0.616 306 E N -0.484 119.718 120.200 0.003 0.000 2.047 306 E HA -0.019 4.332 4.350 0.000 0.000 0.191 306 E C 1.515 178.053 176.600 -0.104 0.000 0.987 306 E CA 1.889 58.233 56.400 -0.094 0.000 0.799 306 E CB -0.528 29.051 29.700 -0.202 0.000 0.752 306 E HN 0.640 nan 8.360 nan 0.000 0.449 307 Y N 1.007 121.273 120.300 -0.056 0.000 2.128 307 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 307 Y C 2.469 178.342 175.900 -0.045 0.000 1.154 307 Y CA 1.080 59.134 58.100 -0.075 0.000 1.149 307 Y CB -0.547 37.824 38.460 -0.150 0.000 0.976 307 Y HN 0.086 nan 8.280 nan 0.000 0.505 308 A N -0.316 122.587 122.820 0.139 0.000 1.845 308 A HA -0.223 4.097 4.320 0.000 0.000 0.215 308 A C 2.284 179.908 177.584 0.067 0.000 1.195 308 A CA 2.382 54.476 52.037 0.095 0.000 0.616 308 A CB -1.407 17.636 19.000 0.072 0.000 0.832 308 A HN 0.405 nan 8.150 nan 0.000 0.443 309 T N -0.728 113.849 114.554 0.039 0.000 2.685 309 T HA -0.223 4.127 4.350 0.000 0.000 0.268 309 T C 2.014 176.721 174.700 0.013 0.000 1.034 309 T CA 1.863 63.971 62.100 0.014 0.000 1.149 309 T CB -0.265 68.600 68.868 -0.005 0.000 0.860 309 T HN 0.508 nan 8.240 nan 0.000 0.449 310 R N 0.539 121.048 120.500 0.014 0.000 2.126 310 R HA -0.012 4.328 4.340 0.000 0.000 0.224 310 R C 2.573 178.901 176.300 0.045 0.000 1.128 310 R CA 1.846 57.954 56.100 0.014 0.000 0.895 310 R CB -0.552 29.747 30.300 -0.001 0.000 0.817 310 R HN 0.543 nan 8.270 nan 0.000 0.435 311 I N 0.332 120.950 120.570 0.079 0.000 3.010 311 I HA -0.146 4.024 4.170 0.000 0.000 0.271 311 I C 1.841 178.021 176.117 0.105 0.000 1.293 311 I CA 1.762 63.119 61.300 0.095 0.000 1.452 311 I CB -0.169 37.913 38.000 0.137 0.000 1.082 311 I HN 0.268 nan 8.210 nan 0.000 0.484 312 S N 1.400 117.163 115.700 0.106 0.000 2.371 312 S HA -0.085 4.385 4.470 0.000 0.000 0.221 312 S C 1.984 176.687 174.600 0.172 0.000 1.036 312 S CA 0.513 58.806 58.200 0.155 0.000 0.965 312 S CB -0.370 62.894 63.200 0.106 0.000 0.845 312 S HN 0.519 nan 8.310 nan 0.000 0.475 313 K N 1.526 121.969 120.400 0.070 0.000 2.113 313 K HA -0.047 4.273 4.320 0.000 0.000 0.208 313 K C 2.487 179.141 176.600 0.090 0.000 1.047 313 K CA 1.247 57.570 56.287 0.059 0.000 0.928 313 K CB -0.630 31.880 32.500 0.017 0.000 0.716 313 K HN 0.533 nan 8.250 nan 0.000 0.446 314 A N 1.121 123.979 122.820 0.064 0.000 1.841 314 A HA -0.180 4.140 4.320 0.000 0.000 0.216 314 A C 2.332 179.925 177.584 0.015 0.000 1.199 314 A CA 2.076 54.128 52.037 0.024 0.000 0.621 314 A CB -1.056 17.946 19.000 0.004 0.000 0.835 314 A HN 0.231 nan 8.150 nan 0.000 0.445 315 V N -0.709 119.228 119.914 0.038 0.000 2.407 315 V HA -0.265 3.856 4.120 0.000 0.000 0.248 315 V C 2.190 178.336 176.094 0.086 0.000 1.055 315 V CA 2.959 65.273 62.300 0.023 0.000 1.049 315 V CB -1.085 30.779 31.823 0.069 0.000 0.662 315 V HN 0.699 nan 8.190 nan 0.000 0.455 316 H N 0.435 119.542 119.070 0.062 0.000 2.319 316 H HA -0.143 4.413 4.556 0.000 0.000 0.299 316 H C 2.354 177.720 175.328 0.063 0.000 1.092 316 H CA 2.539 58.628 56.048 0.070 0.000 1.302 316 H CB -0.082 29.713 29.762 0.055 0.000 1.373 316 H HN 0.661 nan 8.280 nan 0.000 0.497 317 E N -0.400 119.896 120.200 0.161 0.000 2.047 317 E HA -0.172 4.178 4.350 0.000 0.000 0.191 317 E C 1.911 178.554 176.600 0.072 0.000 0.987 317 E CA 1.544 58.002 56.400 0.097 0.000 0.799 317 E CB 0.052 29.791 29.700 0.064 0.000 0.752 317 E HN 0.381 nan 8.360 nan 0.000 0.449 318 T N 2.009 116.589 114.554 0.043 0.000 2.624 318 T HA -0.229 4.122 4.350 0.000 0.000 0.268 318 T C 1.958 176.739 174.700 0.135 0.000 1.041 318 T CA 1.894 64.010 62.100 0.027 0.000 1.159 318 T CB -0.412 68.375 68.868 -0.134 0.000 0.863 318 T HN 0.483 nan 8.240 nan 0.000 0.434 319 I N -0.013 120.667 120.570 0.182 0.000 2.500 319 I HA 0.109 4.279 4.170 0.000 0.000 0.252 319 I C 2.588 178.770 176.117 0.107 0.000 1.142 319 I CA 1.188 62.602 61.300 0.191 0.000 1.451 319 I CB -0.465 37.630 38.000 0.158 0.000 1.093 319 I HN 0.156 nan 8.210 nan 0.000 0.430 320 A N 0.966 123.840 122.820 0.090 0.000 1.940 320 A HA -0.152 4.168 4.320 0.000 0.000 0.219 320 A C 1.626 179.254 177.584 0.073 0.000 1.176 320 A CA 1.196 53.280 52.037 0.077 0.000 0.631 320 A CB -0.766 18.285 19.000 0.083 0.000 0.814 320 A HN 0.642 nan 8.150 nan 0.000 0.446 321 E N 0.651 120.899 120.200 0.081 0.000 1.842 321 E HA 0.330 4.681 4.350 0.000 0.000 0.278 321 E C 1.393 178.047 176.600 0.089 0.000 1.171 321 E CA -0.031 56.415 56.400 0.077 0.000 1.127 321 E CB -0.544 29.200 29.700 0.074 0.000 1.100 321 E HN 0.570 nan 8.360 nan 0.000 0.456 322 G N 3.599 112.444 108.800 0.074 0.000 2.557 322 G HA2 -0.386 3.574 3.960 0.000 0.000 0.734 322 G HA3 -0.386 3.574 3.960 0.000 0.000 0.734 322 G C 0.169 175.124 174.900 0.092 0.000 1.327 322 G CA 0.274 45.415 45.100 0.068 0.000 0.910 322 G HN 0.426 nan 8.290 nan 0.000 0.553 323 K N -0.564 119.881 120.400 0.075 0.000 2.344 323 K HA 0.409 4.729 4.320 0.000 0.000 0.260 323 K C 0.900 177.600 176.600 0.167 0.000 0.988 323 K CA 1.091 57.424 56.287 0.077 0.000 0.909 323 K CB -0.021 32.490 32.500 0.018 0.000 0.968 323 K HN 0.886 nan 8.250 nan 0.000 0.505 324 H N -3.002 116.111 119.070 0.072 0.000 3.615 324 H HA -0.173 4.383 4.556 0.000 0.000 0.166 324 H C -0.274 175.170 175.328 0.194 0.000 0.882 324 H CA 0.685 56.796 56.048 0.104 0.000 1.228 324 H CB -0.524 29.289 29.762 0.085 0.000 0.936 324 H HN 0.648 nan 8.280 nan 0.000 0.421 325 T N -0.022 114.700 114.554 0.279 0.000 2.874 325 T HA 0.318 4.668 4.350 0.000 0.000 0.281 325 T C 0.505 175.226 174.700 0.035 0.000 0.994 325 T CA 0.477 62.696 62.100 0.198 0.000 1.015 325 T CB 1.384 70.310 68.868 0.096 0.000 1.028 325 T HN 0.294 nan 8.240 nan 0.000 0.523 326 T N 1.463 115.890 114.554 -0.211 0.000 2.849 326 T HA 0.240 4.590 4.350 0.000 0.000 0.284 326 T C 1.604 176.226 174.700 -0.130 0.000 1.004 326 T CA -0.474 61.511 62.100 -0.192 0.000 1.021 326 T CB 0.634 69.285 68.868 -0.361 0.000 1.013 326 T HN 0.685 nan 8.240 nan 0.000 0.527 327 R N 1.445 121.894 120.500 -0.084 0.000 2.136 327 R HA -0.186 4.154 4.340 0.000 0.000 0.242 327 R C 1.695 177.956 176.300 -0.065 0.000 1.131 327 R CA 2.891 58.956 56.100 -0.058 0.000 0.937 327 R CB -0.994 29.278 30.300 -0.046 0.000 0.863 327 R HN 0.936 nan 8.270 nan 0.000 0.435 328 D N -0.217 120.133 120.400 -0.083 0.000 2.310 328 D HA -0.148 4.492 4.640 0.000 0.000 0.212 328 D C 1.946 178.203 176.300 -0.072 0.000 0.965 328 D CA 1.019 54.974 54.000 -0.074 0.000 0.879 328 D CB -0.209 40.542 40.800 -0.082 0.000 0.921 328 D HN 0.470 nan 8.370 nan 0.000 0.510 329 I N -0.029 120.488 120.570 -0.089 0.000 3.226 329 I HA 0.147 4.317 4.170 0.000 0.000 0.277 329 I C 1.700 177.792 176.117 -0.042 0.000 1.243 329 I CA 0.796 62.053 61.300 -0.071 0.000 1.459 329 I CB 0.282 38.224 38.000 -0.097 0.000 1.093 329 I HN 0.245 nan 8.210 nan 0.000 0.453 330 G N 0.633 109.409 108.800 -0.039 0.000 2.173 330 G HA2 -0.110 3.850 3.960 0.000 0.000 0.142 330 G HA3 -0.110 3.850 3.960 0.000 0.000 0.142 330 G C 0.362 175.254 174.900 -0.013 0.000 1.019 330 G CA -0.382 44.705 45.100 -0.022 0.000 0.699 330 G HN 0.505 nan 8.290 nan 0.000 0.495 331 G N -0.276 108.513 108.800 -0.018 0.000 2.583 331 G HA2 0.666 4.627 3.960 0.000 0.000 0.280 331 G HA3 0.666 4.627 3.960 0.000 0.000 0.280 331 G C 0.894 175.792 174.900 -0.003 0.000 1.376 331 G CA 0.781 45.881 45.100 0.000 0.000 1.043 331 G HN 1.214 nan 8.290 nan 0.000 0.538 332 S N -1.691 114.015 115.700 0.010 0.000 2.847 332 S HA 0.328 4.798 4.470 0.000 0.000 0.254 332 S C 0.538 175.151 174.600 0.023 0.000 1.039 332 S CA -0.196 58.007 58.200 0.006 0.000 1.113 332 S CB 0.388 63.587 63.200 -0.002 0.000 1.092 332 S HN 0.356 nan 8.310 nan 0.000 0.620 333 S N 3.157 118.889 115.700 0.054 0.000 2.603 333 S HA 0.595 5.066 4.470 0.000 0.000 0.268 333 S C 0.552 175.195 174.600 0.072 0.000 1.317 333 S CA -0.342 57.919 58.200 0.102 0.000 1.012 333 S CB 1.090 64.423 63.200 0.222 0.000 0.926 333 S HN 0.712 nan 8.310 nan 0.000 0.539 334 S N 1.270 117.021 115.700 0.085 0.000 2.693 334 S HA 0.258 4.729 4.470 0.000 0.000 0.276 334 S C 1.327 175.982 174.600 0.091 0.000 1.192 334 S CA -0.512 57.724 58.200 0.060 0.000 0.994 334 S CB 0.637 63.866 63.200 0.048 0.000 1.012 334 S HN 0.617 nan 8.310 nan 0.000 0.550 335 T N 1.512 116.102 114.554 0.060 0.000 2.653 335 T HA -0.158 4.192 4.350 0.000 0.000 0.268 335 T C 1.844 176.614 174.700 0.117 0.000 1.035 335 T CA 2.292 64.444 62.100 0.087 0.000 1.154 335 T CB -1.179 67.712 68.868 0.039 0.000 0.862 335 T HN 0.764 nan 8.240 nan 0.000 0.441 336 T N 1.835 116.434 114.554 0.075 0.000 2.665 336 T HA -0.156 4.194 4.350 0.000 0.000 0.268 336 T C 1.759 176.503 174.700 0.074 0.000 1.035 336 T CA 1.649 63.785 62.100 0.061 0.000 1.151 336 T CB -0.574 68.321 68.868 0.045 0.000 0.862 336 T HN 0.414 nan 8.240 nan 0.000 0.438 337 D N 0.114 120.578 120.400 0.107 0.000 2.117 337 D HA -0.023 4.618 4.640 0.000 0.000 0.198 337 D C 1.737 178.089 176.300 0.087 0.000 0.982 337 D CA 0.649 54.722 54.000 0.122 0.000 0.828 337 D CB -0.545 40.377 40.800 0.202 0.000 0.967 337 D HN 0.356 nan 8.370 nan 0.000 0.464 338 F N 2.024 121.973 119.950 -0.002 0.000 2.095 338 F HA -0.228 4.300 4.527 0.000 0.000 0.298 338 F C 2.309 178.077 175.800 -0.054 0.000 1.104 338 F CA 1.469 59.448 58.000 -0.035 0.000 1.232 338 F CB -0.618 38.377 39.000 -0.008 0.000 0.987 338 F HN -0.142 nan 8.300 nan 0.000 0.475 339 T N 0.960 115.502 114.554 -0.019 0.000 2.635 339 T HA -0.243 4.107 4.350 0.000 0.000 0.267 339 T C 1.658 176.263 174.700 -0.159 0.000 1.040 339 T CA 1.826 63.864 62.100 -0.103 0.000 1.156 339 T CB -0.444 68.423 68.868 -0.001 0.000 0.863 339 T HN 0.271 nan 8.240 nan 0.000 0.430 340 N N 0.790 119.423 118.700 -0.112 0.000 2.381 340 N HA -0.045 4.695 4.740 0.000 0.000 0.182 340 N C 1.847 177.252 175.510 -0.177 0.000 1.025 340 N CA 0.539 53.526 53.050 -0.105 0.000 0.888 340 N CB -0.231 38.224 38.487 -0.052 0.000 0.965 340 N HN 0.349 nan 8.380 nan 0.000 0.438 341 E N 0.910 120.930 120.200 -0.299 0.000 2.106 341 E HA -0.035 4.315 4.350 0.000 0.000 0.192 341 E C 1.973 178.404 176.600 -0.281 0.000 0.984 341 E CA 0.325 56.508 56.400 -0.362 0.000 0.806 341 E CB 0.066 29.443 29.700 -0.538 0.000 0.750 341 E HN 0.307 nan 8.360 nan 0.000 0.458 342 I N 1.267 121.636 120.570 -0.336 0.000 2.163 342 I HA -0.262 3.908 4.170 0.000 0.000 0.240 342 I C 2.705 178.746 176.117 -0.127 0.000 1.081 342 I CA 0.922 62.072 61.300 -0.250 0.000 1.353 342 I CB -1.455 36.373 38.000 -0.286 0.000 1.054 342 I HN 0.114 nan 8.210 nan 0.000 0.407 343 I N 0.865 121.374 120.570 -0.101 0.000 2.335 343 I HA -0.258 3.912 4.170 0.000 0.000 0.251 343 I C 2.213 178.305 176.117 -0.042 0.000 1.129 343 I CA 1.980 63.255 61.300 -0.042 0.000 1.402 343 I CB -1.072 36.916 38.000 -0.020 0.000 1.069 343 I HN 0.170 nan 8.210 nan 0.000 0.424 344 N N 1.560 120.218 118.700 -0.069 0.000 2.062 344 N HA -0.173 4.568 4.740 0.000 0.000 0.191 344 N C 1.779 177.263 175.510 -0.044 0.000 1.042 344 N CA 1.788 54.806 53.050 -0.054 0.000 0.845 344 N CB -0.237 38.208 38.487 -0.070 0.000 1.024 344 N HN 0.358 nan 8.380 nan 0.000 0.424 345 K N -0.372 119.991 120.400 -0.061 0.000 2.152 345 K HA -0.134 4.187 4.320 0.000 0.000 0.206 345 K C 1.682 178.267 176.600 -0.025 0.000 1.048 345 K CA 0.768 57.030 56.287 -0.041 0.000 0.933 345 K CB -0.252 32.217 32.500 -0.051 0.000 0.721 345 K HN 0.190 nan 8.250 nan 0.000 0.447 346 L N 1.197 122.405 121.223 -0.025 0.000 2.141 346 L HA -0.107 4.233 4.340 0.000 0.000 0.209 346 L C 2.128 178.996 176.870 -0.003 0.000 1.094 346 L CA 1.665 56.501 54.840 -0.007 0.000 0.763 346 L CB -0.644 41.417 42.059 0.004 0.000 0.908 346 L HN 0.126 nan 8.230 nan 0.000 0.437 347 S N -2.513 113.184 115.700 -0.006 0.000 2.603 347 S HA 0.013 4.483 4.470 0.000 0.000 0.229 347 S C 0.855 175.453 174.600 -0.004 0.000 0.972 347 S CA 0.327 58.526 58.200 -0.001 0.000 0.935 347 S CB -1.103 62.097 63.200 -0.001 0.000 0.769 347 S HN 0.587 nan 8.310 nan 0.000 0.536 348 T N 0.000 114.550 114.554 -0.006 0.000 3.816 348 T HA 0.000 4.350 4.350 0.000 0.000 0.228 348 T CA 0.000 62.096 62.100 -0.006 0.000 1.349 348 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 348 T HN 0.000 nan 8.240 nan 0.000 0.658