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 1kji_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLLGTALRPA ATRVMLLGSG ELGKEVAIEC QRLGVEVIAV DRYADAPAMH DATA SEQUENCE VAHRSHVINM LDGDALRRVV ELEKPHYIVP EIEAIATDML IQLEEEGLNV DATA SEQUENCE VPCARATKLT MNREGIRRLA AEELQLPTST YRFADSESLF REAVADIGYP DATA SEQUENCE CIVKPVMSSS GKGQTFIRSA EQLAQAWKYA QQGGRAXXGR VIVEGVVKFD DATA SEQUENCE FEITLLTVSA VDGVHFCAPV GHRQEDGDYR ESWQPQQMSP LALERAQEIA DATA SEQUENCE RKVVLALGGY GLFGVELFVC GDEVIFSEVS PRPHDTGMVT LISQDLSEFA DATA SEQUENCE LHVRAFLGLP VGGIRQYGPA ASAVILPQLT SQNVTFDNVQ NAVGADLQIR DATA SEQUENCE LFGKPEIDGS RRLGVALATA ESVVDAIERA KHAAGQVKVQ G 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.002 0.000 1.109 2 T CA 0.000 62.108 62.100 0.013 0.000 1.349 2 T CB 0.000 68.871 68.868 0.006 0.000 0.612 3 L N 4.127 125.351 121.223 0.002 0.000 2.333 3 L HA 0.825 5.165 4.340 0.001 0.000 0.280 3 L C -1.558 175.304 176.870 -0.014 0.000 1.004 3 L CA -0.561 54.274 54.840 -0.009 0.000 0.820 3 L CB 0.970 43.020 42.059 -0.015 0.000 1.247 3 L HN 0.676 nan 8.230 nan 0.000 0.416 4 L N 4.948 126.162 121.223 -0.015 0.000 2.346 4 L HA 0.761 5.102 4.340 0.001 0.000 0.276 4 L C 0.739 177.598 176.870 -0.017 0.000 1.006 4 L CA -0.603 54.229 54.840 -0.014 0.000 0.817 4 L CB 1.766 43.820 42.059 -0.009 0.000 1.272 4 L HN 0.752 nan 8.230 nan 0.000 0.421 5 G N 0.930 109.718 108.800 -0.020 0.000 2.510 5 G HA2 0.479 4.440 3.960 0.001 0.000 0.280 5 G HA3 0.479 4.440 3.960 0.001 0.000 0.280 5 G C -0.666 174.231 174.900 -0.005 0.000 1.386 5 G CA -0.270 44.821 45.100 -0.014 0.000 1.047 5 G HN 0.438 nan 8.290 nan 0.000 0.527 6 T N 0.658 115.208 114.554 -0.006 0.000 2.770 6 T HA 0.571 4.921 4.350 0.001 0.000 0.283 6 T C 0.531 175.215 174.700 -0.027 0.000 0.988 6 T CA 0.082 62.177 62.100 -0.008 0.000 0.957 6 T CB 1.154 70.019 68.868 -0.005 0.000 0.930 6 T HN 0.842 nan 8.240 nan 0.000 0.443 7 A N 3.525 126.319 122.820 -0.044 0.000 2.587 7 A HA 0.379 4.700 4.320 0.001 0.000 0.235 7 A C 1.307 178.797 177.584 -0.157 0.000 1.044 7 A CA 0.283 52.229 52.037 -0.151 0.000 0.754 7 A CB -0.679 18.174 19.000 -0.246 0.000 0.968 7 A HN 1.186 nan 8.150 nan 0.000 0.509 8 L N -0.920 120.192 121.223 -0.184 0.000 4.800 8 L HA -0.196 4.144 4.340 0.001 0.000 0.400 8 L C 0.748 177.590 176.870 -0.047 0.000 0.857 8 L CA 0.952 55.724 54.840 -0.113 0.000 1.908 8 L CB -1.250 40.758 42.059 -0.086 0.000 1.598 8 L HN 0.785 nan 8.230 nan 0.000 0.593 9 R N 0.426 120.905 120.500 -0.036 0.000 2.549 9 R HA 0.382 4.722 4.340 0.001 0.000 0.267 9 R C -1.291 175.008 176.300 -0.003 0.000 1.045 9 R CA -2.167 53.925 56.100 -0.014 0.000 1.115 9 R CB -0.280 30.014 30.300 -0.009 0.000 1.121 9 R HN -0.224 nan 8.270 nan 0.000 0.543 10 P HA -0.095 nan 4.420 nan 0.000 0.218 10 P C 0.451 177.766 177.300 0.026 0.000 1.148 10 P CA 1.466 64.574 63.100 0.013 0.000 0.822 10 P CB 0.191 31.896 31.700 0.010 0.000 0.784 11 A N -1.203 121.628 122.820 0.018 0.000 2.337 11 A HA 0.497 4.817 4.320 0.001 0.000 0.227 11 A C 1.018 178.613 177.584 0.018 0.000 1.259 11 A CA -0.022 52.026 52.037 0.018 0.000 0.870 11 A CB -1.019 17.982 19.000 0.002 0.000 0.927 11 A HN 0.210 nan 8.150 nan 0.000 0.497 12 A N 0.137 122.976 122.820 0.032 0.000 2.555 12 A HA 0.399 4.719 4.320 0.001 0.000 0.233 12 A C 0.565 178.201 177.584 0.087 0.000 1.060 12 A CA 0.633 52.691 52.037 0.036 0.000 0.759 12 A CB -0.208 18.801 19.000 0.015 0.000 0.995 12 A HN 0.328 nan 8.150 nan 0.000 0.506 13 T N 3.392 117.983 114.554 0.062 0.000 2.743 13 T HA 0.442 4.793 4.350 0.001 0.000 0.293 13 T C 0.111 174.979 174.700 0.280 0.000 0.945 13 T CA -0.082 62.074 62.100 0.094 0.000 1.030 13 T CB 0.296 69.200 68.868 0.061 0.000 0.912 13 T HN 0.602 nan 8.240 nan 0.000 0.483 14 R N 2.198 123.041 120.500 0.572 0.000 2.387 14 R HA 0.649 4.989 4.340 0.001 0.000 0.314 14 R C -1.133 175.373 176.300 0.344 0.000 0.958 14 R CA -0.766 55.531 56.100 0.329 0.000 0.846 14 R CB 1.817 32.201 30.300 0.140 0.000 1.147 14 R HN 0.344 nan 8.270 nan 0.000 0.447 15 V N 4.576 124.645 119.914 0.259 0.000 2.448 15 V HA 0.372 4.493 4.120 0.001 0.000 0.295 15 V C -0.186 175.986 176.094 0.130 0.000 1.025 15 V CA -0.701 61.737 62.300 0.229 0.000 0.859 15 V CB 1.784 33.738 31.823 0.219 0.000 0.988 15 V HN 0.726 nan 8.190 nan 0.000 0.431 16 M N 6.380 126.028 119.600 0.081 0.000 2.149 16 M HA 0.573 5.053 4.480 0.001 0.000 0.342 16 M C -1.594 174.717 176.300 0.019 0.000 1.068 16 M CA -0.464 54.865 55.300 0.048 0.000 0.991 16 M CB 1.023 33.638 32.600 0.025 0.000 1.596 16 M HN 0.504 nan 8.290 nan 0.000 0.439 17 L N 6.537 127.776 121.223 0.026 0.000 2.275 17 L HA 0.420 4.760 4.340 0.001 0.000 0.288 17 L C -0.882 175.988 176.870 0.000 0.000 1.046 17 L CA -0.535 54.310 54.840 0.008 0.000 0.805 17 L CB 1.206 43.273 42.059 0.013 0.000 1.193 17 L HN 0.741 nan 8.230 nan 0.000 0.426 18 L N 4.344 125.561 121.223 -0.010 0.000 2.321 18 L HA 0.592 4.933 4.340 0.001 0.000 0.272 18 L C 0.276 177.139 176.870 -0.012 0.000 1.050 18 L CA -0.405 54.429 54.840 -0.011 0.000 0.893 18 L CB 0.843 42.893 42.059 -0.015 0.000 1.272 18 L HN 0.879 nan 8.230 nan 0.000 0.435 19 G N 1.067 109.857 108.800 -0.015 0.000 3.400 19 G HA2 -0.120 3.840 3.960 0.001 0.000 0.679 19 G HA3 -0.120 3.840 3.960 0.001 0.000 0.679 19 G C -0.262 174.618 174.900 -0.034 0.000 1.239 19 G CA -0.833 44.258 45.100 -0.015 0.000 1.049 19 G HN 0.357 nan 8.290 nan 0.000 0.539 20 S N 1.278 116.942 115.700 -0.060 0.000 2.526 20 S HA 0.543 5.014 4.470 0.001 0.000 0.245 20 S C 1.326 175.871 174.600 -0.091 0.000 1.103 20 S CA 0.200 58.347 58.200 -0.088 0.000 1.095 20 S CB 0.591 63.716 63.200 -0.125 0.000 0.826 20 S HN 1.334 nan 8.310 nan 0.000 0.468 21 G N 1.990 110.750 108.800 -0.067 0.000 2.553 21 G HA2 0.184 4.144 3.960 0.001 0.000 0.278 21 G HA3 0.184 4.144 3.960 0.001 0.000 0.278 21 G C 0.979 175.750 174.900 -0.215 0.000 1.349 21 G CA -0.367 44.682 45.100 -0.085 0.000 1.037 21 G HN 0.405 nan 8.290 nan 0.000 0.508 22 E N -0.571 119.405 120.200 -0.372 0.000 2.204 22 E HA -0.119 4.231 4.350 0.001 0.000 0.195 22 E C 2.280 178.545 176.600 -0.559 0.000 0.990 22 E CA 0.756 56.747 56.400 -0.682 0.000 0.821 22 E CB -0.261 28.442 29.700 -1.663 0.000 0.750 22 E HN 0.491 nan 8.360 nan 0.000 0.477 23 L N 0.682 121.701 121.223 -0.340 0.000 2.068 23 L HA 0.043 4.383 4.340 0.001 0.000 0.204 23 L C 2.763 179.510 176.870 -0.205 0.000 1.076 23 L CA 1.179 55.906 54.840 -0.189 0.000 0.753 23 L CB -0.838 41.260 42.059 0.064 0.000 0.910 23 L HN 0.234 nan 8.230 nan 0.000 0.439 24 G N -0.004 108.716 108.800 -0.133 0.000 2.432 24 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 24 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 24 G C 1.685 176.501 174.900 -0.140 0.000 1.135 24 G CA 0.570 45.623 45.100 -0.078 0.000 0.767 24 G HN 0.245 nan 8.290 nan 0.000 0.550 25 K N 0.184 120.445 120.400 -0.231 0.000 2.063 25 K HA -0.123 4.197 4.320 0.001 0.000 0.208 25 K C 2.333 178.777 176.600 -0.261 0.000 1.048 25 K CA 1.355 57.504 56.287 -0.231 0.000 0.928 25 K CB -0.059 32.278 32.500 -0.273 0.000 0.713 25 K HN 0.189 nan 8.250 nan 0.000 0.442 26 E N 0.251 120.169 120.200 -0.469 0.000 2.107 26 E HA -0.119 4.232 4.350 0.001 0.000 0.191 26 E C 2.102 178.576 176.600 -0.210 0.000 0.982 26 E CA 0.773 56.849 56.400 -0.541 0.000 0.809 26 E CB -0.047 28.863 29.700 -1.317 0.000 0.756 26 E HN 0.130 nan 8.360 nan 0.000 0.459 27 V N 1.718 121.577 119.914 -0.091 0.000 2.295 27 V HA -0.268 3.852 4.120 0.001 0.000 0.246 27 V C 2.487 178.623 176.094 0.071 0.000 1.049 27 V CA 1.840 64.219 62.300 0.132 0.000 1.024 27 V CB -0.856 31.117 31.823 0.251 0.000 0.648 27 V HN 0.238 nan 8.190 nan 0.000 0.447 28 A N -0.092 122.735 122.820 0.011 0.000 1.883 28 A HA -0.217 4.104 4.320 0.001 0.000 0.217 28 A C 2.186 179.767 177.584 -0.004 0.000 1.186 28 A CA 2.124 54.167 52.037 0.010 0.000 0.624 28 A CB -0.605 18.379 19.000 -0.027 0.000 0.822 28 A HN 0.507 nan 8.150 nan 0.000 0.444 29 I N -0.271 120.277 120.570 -0.037 0.000 2.208 29 I HA -0.237 3.933 4.170 0.001 0.000 0.245 29 I C 2.420 178.533 176.117 -0.006 0.000 1.097 29 I CA 1.360 62.641 61.300 -0.032 0.000 1.363 29 I CB -0.309 37.660 38.000 -0.052 0.000 1.051 29 I HN 0.333 nan 8.210 nan 0.000 0.413 30 E N 0.078 120.283 120.200 0.008 0.000 2.106 30 E HA -0.187 4.164 4.350 0.001 0.000 0.192 30 E C 2.387 178.984 176.600 -0.005 0.000 0.984 30 E CA 1.202 57.609 56.400 0.011 0.000 0.806 30 E CB -0.462 29.259 29.700 0.035 0.000 0.750 30 E HN 0.541 nan 8.360 nan 0.000 0.458 31 C N 1.235 120.546 119.300 0.018 0.000 2.453 31 C HA -0.081 4.380 4.460 0.001 0.000 0.277 31 C C 2.645 177.664 174.990 0.049 0.000 1.262 31 C CA 0.433 59.471 59.018 0.032 0.000 1.718 31 C CB -0.644 27.154 27.740 0.095 0.000 2.031 31 C HN 0.442 nan 8.230 nan 0.000 0.480 32 Q N 0.385 120.216 119.800 0.051 0.000 2.170 32 Q HA -0.143 4.198 4.340 0.001 0.000 0.203 32 Q C 2.218 178.241 176.000 0.039 0.000 0.976 32 Q CA 1.210 57.049 55.803 0.059 0.000 0.858 32 Q CB -0.414 28.327 28.738 0.005 0.000 0.907 32 Q HN 0.669 nan 8.270 nan 0.000 0.433 33 R N 0.069 120.579 120.500 0.016 0.000 2.193 33 R HA -0.009 4.332 4.340 0.001 0.000 0.229 33 R C 1.595 177.898 176.300 0.005 0.000 1.110 33 R CA 0.603 56.708 56.100 0.008 0.000 0.988 33 R CB 0.069 30.369 30.300 0.001 0.000 0.871 33 R HN 0.178 nan 8.270 nan 0.000 0.458 34 L N -0.757 120.468 121.223 0.003 0.000 2.769 34 L HA 0.272 4.613 4.340 0.001 0.000 0.240 34 L C 0.776 177.656 176.870 0.015 0.000 1.163 34 L CA -0.048 54.789 54.840 -0.005 0.000 0.962 34 L CB 0.850 42.889 42.059 -0.034 0.000 1.258 34 L HN 0.317 nan 8.230 nan 0.000 0.513 35 G N 0.820 109.644 108.800 0.041 0.000 2.198 35 G HA2 -0.251 3.709 3.960 0.001 0.000 0.260 35 G HA3 -0.251 3.709 3.960 0.001 0.000 0.260 35 G C 0.168 175.106 174.900 0.063 0.000 1.025 35 G CA 0.185 45.320 45.100 0.058 0.000 0.769 35 G HN 0.146 nan 8.290 nan 0.000 0.507 36 V N 0.233 120.196 119.914 0.083 0.000 2.583 36 V HA 0.370 4.490 4.120 0.001 0.000 0.287 36 V C 0.867 177.049 176.094 0.147 0.000 1.051 36 V CA -0.272 62.085 62.300 0.095 0.000 1.010 36 V CB 1.771 33.646 31.823 0.088 0.000 0.988 36 V HN 0.492 nan 8.190 nan 0.000 0.478 37 E N 3.592 123.840 120.200 0.079 0.000 2.289 37 E HA 0.409 4.760 4.350 0.001 0.000 0.278 37 E C -1.302 175.421 176.600 0.206 0.000 1.032 37 E CA -0.355 56.042 56.400 -0.005 0.000 0.854 37 E CB 1.233 30.857 29.700 -0.126 0.000 1.046 37 E HN 0.479 nan 8.360 nan 0.000 0.409 38 V N 6.228 126.404 119.914 0.436 0.000 2.487 38 V HA 0.359 4.480 4.120 0.001 0.000 0.298 38 V C -0.537 175.673 176.094 0.193 0.000 1.028 38 V CA -0.779 61.677 62.300 0.260 0.000 0.860 38 V CB 1.333 33.266 31.823 0.182 0.000 0.991 38 V HN 0.572 nan 8.190 nan 0.000 0.427 39 I N 4.214 124.862 120.570 0.129 0.000 2.382 39 I HA 0.684 4.854 4.170 0.001 0.000 0.286 39 I C 0.432 176.593 176.117 0.073 0.000 1.002 39 I CA -0.228 61.134 61.300 0.103 0.000 1.135 39 I CB 1.787 39.866 38.000 0.131 0.000 1.288 39 I HN 0.665 nan 8.210 nan 0.000 0.448 40 A N 6.532 129.372 122.820 0.034 0.000 2.274 40 A HA 0.831 5.151 4.320 0.001 0.000 0.309 40 A C -0.457 177.130 177.584 0.005 0.000 1.226 40 A CA -0.467 51.573 52.037 0.005 0.000 0.853 40 A CB 0.619 19.603 19.000 -0.027 0.000 1.146 40 A HN 0.460 nan 8.150 nan 0.000 0.518 41 V N 2.843 122.762 119.914 0.009 0.000 2.680 41 V HA 0.674 4.794 4.120 0.001 0.000 0.309 41 V C -0.355 175.718 176.094 -0.034 0.000 1.052 41 V CA -0.515 61.794 62.300 0.015 0.000 0.908 41 V CB 1.896 33.744 31.823 0.042 0.000 1.001 41 V HN 1.042 nan 8.190 nan 0.000 0.431 42 D N 1.312 121.681 120.400 -0.052 0.000 2.779 42 D HA 0.346 4.986 4.640 0.001 0.000 0.331 42 D C -0.119 176.163 176.300 -0.030 0.000 1.331 42 D CA -0.613 53.340 54.000 -0.077 0.000 0.866 42 D CB 2.141 42.808 40.800 -0.222 0.000 1.409 42 D HN 0.336 nan 8.370 nan 0.000 0.486 43 R N -0.046 120.480 120.500 0.043 0.000 2.334 43 R HA 0.200 4.541 4.340 0.001 0.000 0.216 43 R C -0.636 175.779 176.300 0.192 0.000 0.905 43 R CA 0.421 56.588 56.100 0.112 0.000 1.064 43 R CB -0.502 29.872 30.300 0.123 0.000 1.046 43 R HN 0.397 nan 8.270 nan 0.000 0.508 44 Y N -4.101 116.212 120.300 0.022 0.000 2.597 44 Y HA 0.805 5.356 4.550 0.001 0.000 0.340 44 Y C -0.903 175.015 175.900 0.029 0.000 1.097 44 Y CA -1.782 56.333 58.100 0.024 0.000 1.037 44 Y CB 0.700 39.175 38.460 0.025 0.000 1.305 44 Y HN -0.094 nan 8.280 nan 0.000 0.463 45 A N 1.124 123.972 122.820 0.047 0.000 2.271 45 A HA 0.545 4.866 4.320 0.001 0.000 0.288 45 A C -0.055 177.524 177.584 -0.008 0.000 1.094 45 A CA 0.154 52.169 52.037 -0.037 0.000 0.828 45 A CB -0.321 18.688 19.000 0.016 0.000 1.091 45 A HN 0.989 nan 8.150 nan 0.000 0.493 46 D N -1.723 118.658 120.400 -0.032 0.000 2.945 46 D HA -0.157 4.484 4.640 0.001 0.000 0.225 46 D C 0.420 176.836 176.300 0.194 0.000 1.158 46 D CA 1.448 55.485 54.000 0.061 0.000 0.805 46 D CB -1.894 38.950 40.800 0.074 0.000 1.098 46 D HN 1.073 nan 8.370 nan 0.000 0.426 47 A N 0.020 122.768 122.820 -0.120 0.000 2.483 47 A HA 0.362 4.682 4.320 0.001 0.000 0.238 47 A C -0.798 176.771 177.584 -0.025 0.000 1.070 47 A CA -0.553 51.359 52.037 -0.208 0.000 0.770 47 A CB 0.375 18.956 19.000 -0.698 0.000 1.008 47 A HN -0.059 nan 8.150 nan 0.000 0.497 48 P HA -0.329 nan 4.420 nan 0.000 0.218 48 P C 1.600 178.762 177.300 -0.230 0.000 1.165 48 P CA 3.028 65.913 63.100 -0.357 0.000 0.922 48 P CB 0.026 31.588 31.700 -0.230 0.000 0.794 49 A N -1.522 121.219 122.820 -0.131 0.000 2.019 49 A HA -0.165 4.156 4.320 0.001 0.000 0.219 49 A C 2.138 179.709 177.584 -0.021 0.000 1.164 49 A CA 1.777 53.763 52.037 -0.085 0.000 0.644 49 A CB -1.384 17.566 19.000 -0.084 0.000 0.805 49 A HN 0.169 nan 8.150 nan 0.000 0.449 50 M N -1.243 118.366 119.600 0.016 0.000 2.374 50 M HA -0.113 4.368 4.480 0.001 0.000 0.264 50 M C 1.719 178.073 176.300 0.091 0.000 1.067 50 M CA 1.050 56.368 55.300 0.029 0.000 1.103 50 M CB -0.620 31.979 32.600 -0.001 0.000 1.402 50 M HN 0.550 nan 8.290 nan 0.000 0.444 51 H N -0.441 118.589 119.070 -0.067 0.000 2.456 51 H HA -0.046 4.511 4.556 0.001 0.000 0.296 51 H C 1.547 176.833 175.328 -0.070 0.000 1.079 51 H CA 1.411 57.427 56.048 -0.054 0.000 1.322 51 H CB 0.196 29.940 29.762 -0.030 0.000 1.388 51 H HN 0.380 nan 8.280 nan 0.000 0.538 52 V N -1.889 118.055 119.914 0.050 0.000 3.085 52 V HA 0.604 4.725 4.120 0.001 0.000 0.345 52 V C 0.533 176.561 176.094 -0.110 0.000 1.397 52 V CA -0.286 61.990 62.300 -0.040 0.000 1.165 52 V CB -0.028 31.770 31.823 -0.042 0.000 1.153 52 V HN 0.235 nan 8.190 nan 0.000 0.495 53 A N -0.577 122.185 122.820 -0.097 0.000 2.294 53 A HA 0.739 5.059 4.320 0.001 0.000 0.330 53 A C 0.634 178.114 177.584 -0.172 0.000 1.133 53 A CA -0.324 51.643 52.037 -0.117 0.000 0.836 53 A CB 0.734 19.712 19.000 -0.037 0.000 1.190 53 A HN 0.480 nan 8.150 nan 0.000 0.492 54 H N 0.042 119.111 119.070 -0.001 0.000 2.357 54 H HA 0.069 4.625 4.556 0.000 0.000 0.301 54 H C 0.527 175.837 175.328 -0.029 0.000 1.082 54 H CA 1.731 57.776 56.048 -0.006 0.000 1.342 54 H CB 0.130 29.899 29.762 0.010 0.000 1.389 54 H HN 0.549 nan 8.280 nan 0.000 0.511 55 R N -0.726 119.814 120.500 0.066 0.000 2.739 55 R HA 0.546 4.887 4.340 0.001 0.000 0.271 55 R C -1.178 175.043 176.300 -0.131 0.000 1.010 55 R CA -0.659 55.410 56.100 -0.052 0.000 0.897 55 R CB 2.663 32.930 30.300 -0.055 0.000 1.236 55 R HN -0.040 nan 8.270 nan 0.000 0.466 56 S N 0.553 116.083 115.700 -0.284 0.000 2.570 56 S HA 0.588 5.059 4.470 0.001 0.000 0.286 56 S C -1.335 172.919 174.600 -0.576 0.000 1.099 56 S CA -0.905 57.120 58.200 -0.292 0.000 0.913 56 S CB 1.673 64.772 63.200 -0.168 0.000 1.085 56 S HN 0.442 nan 8.310 nan 0.000 0.480 57 H N 0.016 119.069 119.070 -0.029 0.000 2.895 57 H HA 0.566 5.123 4.556 0.001 0.000 0.373 57 H C -1.402 173.903 175.328 -0.039 0.000 1.174 57 H CA -0.561 55.471 56.048 -0.027 0.000 1.144 57 H CB 1.819 31.568 29.762 -0.021 0.000 1.793 57 H HN 0.330 nan 8.280 nan 0.000 0.551 58 V N 4.537 124.513 119.914 0.103 0.000 2.407 58 V HA 0.396 4.516 4.120 0.001 0.000 0.291 58 V C 0.243 176.367 176.094 0.051 0.000 1.018 58 V CA -0.466 61.859 62.300 0.042 0.000 0.842 58 V CB 1.090 32.924 31.823 0.019 0.000 0.996 58 V HN 0.616 nan 8.190 nan 0.000 0.426 59 I N 1.296 121.887 120.570 0.036 0.000 3.458 59 I HA 0.681 4.851 4.170 0.001 0.000 0.316 59 I C -0.735 175.395 176.117 0.021 0.000 1.202 59 I CA -1.083 60.232 61.300 0.024 0.000 0.929 59 I CB 2.338 40.343 38.000 0.007 0.000 1.340 59 I HN 0.394 nan 8.210 nan 0.000 0.481 60 N N 1.895 120.603 118.700 0.013 0.000 2.469 60 N HA 0.380 5.121 4.740 0.001 0.000 0.239 60 N C 0.130 175.643 175.510 0.005 0.000 1.053 60 N CA -0.389 52.669 53.050 0.012 0.000 0.937 60 N CB 0.733 39.224 38.487 0.007 0.000 1.163 60 N HN 0.772 nan 8.380 nan 0.000 0.509 61 M N 2.528 122.132 119.600 0.008 0.000 2.549 61 M HA -0.029 4.451 4.480 0.001 0.000 0.260 61 M C 1.235 177.532 176.300 -0.004 0.000 1.076 61 M CA 0.907 56.207 55.300 0.000 0.000 1.090 61 M CB 0.131 32.732 32.600 0.002 0.000 1.418 61 M HN 0.463 nan 8.290 nan 0.000 0.486 62 L N -0.343 120.879 121.223 -0.001 0.000 2.509 62 L HA 0.022 4.363 4.340 0.001 0.000 0.222 62 L C 0.568 177.433 176.870 -0.008 0.000 1.123 62 L CA -0.006 54.831 54.840 -0.005 0.000 0.856 62 L CB 0.025 42.082 42.059 -0.003 0.000 0.985 62 L HN 0.134 nan 8.230 nan 0.000 0.456 63 D N 0.023 120.418 120.400 -0.008 0.000 2.352 63 D HA 0.082 4.723 4.640 0.001 0.000 0.245 63 D C 1.310 177.601 176.300 -0.015 0.000 1.224 63 D CA 0.085 54.079 54.000 -0.010 0.000 0.879 63 D CB 1.635 42.430 40.800 -0.009 0.000 1.057 63 D HN 0.106 nan 8.370 nan 0.000 0.491 64 G N 3.595 112.385 108.800 -0.016 0.000 2.450 64 G HA2 -0.280 3.680 3.960 0.001 0.000 0.220 64 G HA3 -0.280 3.680 3.960 0.001 0.000 0.220 64 G C 1.197 176.082 174.900 -0.024 0.000 1.130 64 G CA 0.380 45.468 45.100 -0.020 0.000 0.760 64 G HN 0.494 nan 8.290 nan 0.000 0.557 65 D N 0.661 121.048 120.400 -0.022 0.000 2.149 65 D HA 0.045 4.685 4.640 0.001 0.000 0.201 65 D C 2.825 179.107 176.300 -0.030 0.000 0.972 65 D CA 0.987 54.972 54.000 -0.025 0.000 0.835 65 D CB -0.242 40.545 40.800 -0.021 0.000 0.966 65 D HN 0.295 nan 8.370 nan 0.000 0.476 66 A N 0.813 123.617 122.820 -0.028 0.000 1.902 66 A HA -0.139 4.181 4.320 0.001 0.000 0.217 66 A C 2.155 179.713 177.584 -0.044 0.000 1.181 66 A CA 0.879 52.896 52.037 -0.033 0.000 0.623 66 A CB -0.645 18.342 19.000 -0.022 0.000 0.818 66 A HN 0.222 nan 8.150 nan 0.000 0.443 67 L N -0.023 121.178 121.223 -0.038 0.000 2.017 67 L HA -0.132 4.208 4.340 0.001 0.000 0.208 67 L C 2.523 179.362 176.870 -0.052 0.000 1.073 67 L CA 2.392 57.207 54.840 -0.042 0.000 0.745 67 L CB -0.581 41.458 42.059 -0.032 0.000 0.894 67 L HN 0.476 nan 8.230 nan 0.000 0.432 68 R N -0.411 120.061 120.500 -0.046 0.000 2.096 68 R HA -0.163 4.178 4.340 0.001 0.000 0.235 68 R C 2.333 178.597 176.300 -0.061 0.000 1.127 68 R CA 1.494 57.563 56.100 -0.050 0.000 0.968 68 R CB -0.172 30.103 30.300 -0.042 0.000 0.861 68 R HN 0.412 nan 8.270 nan 0.000 0.440 69 R N -0.068 120.394 120.500 -0.062 0.000 2.073 69 R HA -0.104 4.236 4.340 0.001 0.000 0.234 69 R C 2.377 178.611 176.300 -0.109 0.000 1.134 69 R CA 1.529 57.584 56.100 -0.075 0.000 0.952 69 R CB -0.716 29.542 30.300 -0.069 0.000 0.850 69 R HN 0.116 nan 8.270 nan 0.000 0.433 70 V N 0.935 120.772 119.914 -0.129 0.000 2.427 70 V HA -0.180 3.941 4.120 0.001 0.000 0.248 70 V C 2.172 178.174 176.094 -0.152 0.000 1.051 70 V CA 1.521 63.702 62.300 -0.199 0.000 1.048 70 V CB -0.009 31.686 31.823 -0.212 0.000 0.666 70 V HN 0.130 nan 8.190 nan 0.000 0.456 71 V N -0.094 119.758 119.914 -0.104 0.000 2.407 71 V HA -0.241 3.880 4.120 0.001 0.000 0.248 71 V C 2.425 178.466 176.094 -0.089 0.000 1.055 71 V CA 2.368 64.616 62.300 -0.087 0.000 1.049 71 V CB -0.634 31.145 31.823 -0.073 0.000 0.662 71 V HN 0.634 nan 8.190 nan 0.000 0.455 72 E N -0.297 119.853 120.200 -0.084 0.000 2.106 72 E HA -0.233 4.118 4.350 0.001 0.000 0.192 72 E C 2.134 178.689 176.600 -0.076 0.000 0.984 72 E CA 1.375 57.730 56.400 -0.074 0.000 0.806 72 E CB -0.167 29.495 29.700 -0.062 0.000 0.750 72 E HN 0.486 nan 8.360 nan 0.000 0.458 73 L N 1.208 122.376 121.223 -0.091 0.000 2.027 73 L HA -0.147 4.194 4.340 0.001 0.000 0.206 73 L C 1.867 178.696 176.870 -0.068 0.000 1.074 73 L CA 1.762 56.550 54.840 -0.087 0.000 0.745 73 L CB 0.044 42.020 42.059 -0.137 0.000 0.898 73 L HN -0.052 nan 8.230 nan 0.000 0.433 74 E N 0.055 120.209 120.200 -0.077 0.000 2.400 74 E HA -0.040 4.310 4.350 0.001 0.000 0.195 74 E C 0.124 176.684 176.600 -0.067 0.000 1.012 74 E CA 0.166 56.543 56.400 -0.038 0.000 0.875 74 E CB 0.155 29.855 29.700 0.001 0.000 0.859 74 E HN 0.438 nan 8.360 nan 0.000 0.498 75 K N 1.341 121.683 120.400 -0.098 0.000 3.490 75 K HA -0.156 4.165 4.320 0.001 0.000 0.273 75 K C -2.501 173.954 176.600 -0.242 0.000 0.916 75 K CA 0.281 56.477 56.287 -0.151 0.000 0.718 75 K CB -1.260 31.154 32.500 -0.142 0.000 1.477 75 K HN 0.223 nan 8.250 nan 0.000 0.452 76 P HA 0.015 nan 4.420 nan 0.000 0.274 76 P C 0.043 177.152 177.300 -0.318 0.000 1.237 76 P CA -0.003 62.985 63.100 -0.186 0.000 0.793 76 P CB 0.622 32.291 31.700 -0.052 0.000 0.977 77 H N -0.380 118.659 119.070 -0.051 0.000 2.448 77 H HA 0.103 4.659 4.556 0.001 0.000 0.292 77 H C -0.006 175.023 175.328 -0.498 0.000 1.035 77 H CA 1.364 57.259 56.048 -0.255 0.000 1.349 77 H CB -0.244 29.365 29.762 -0.255 0.000 1.425 77 H HN 0.401 nan 8.280 nan 0.000 0.539 78 Y N -0.343 119.988 120.300 0.051 0.000 2.462 78 Y HA 0.372 4.923 4.550 0.001 0.000 0.346 78 Y C -0.889 174.941 175.900 -0.116 0.000 0.976 78 Y CA -1.422 56.639 58.100 -0.064 0.000 1.044 78 Y CB 1.839 40.210 38.460 -0.149 0.000 1.230 78 Y HN -0.100 nan 8.280 nan 0.000 0.455 79 I N 3.507 124.080 120.570 0.005 0.000 2.382 79 I HA 0.530 4.701 4.170 0.001 0.000 0.286 79 I C -1.315 174.740 176.117 -0.102 0.000 1.002 79 I CA -1.271 60.003 61.300 -0.042 0.000 1.135 79 I CB 1.113 39.087 38.000 -0.043 0.000 1.288 79 I HN 0.356 nan 8.210 nan 0.000 0.448 80 V N 10.284 130.126 119.914 -0.121 0.000 2.284 80 V HA 0.445 4.565 4.120 0.001 0.000 0.274 80 V C -2.294 173.769 176.094 -0.052 0.000 1.023 80 V CA -1.453 60.758 62.300 -0.147 0.000 0.808 80 V CB 0.861 32.539 31.823 -0.241 0.000 1.035 80 V HN 0.607 nan 8.190 nan 0.000 0.445 81 P HA 0.250 nan 4.420 nan 0.000 0.279 81 P C 0.410 177.698 177.300 -0.020 0.000 1.239 81 P CA -0.051 63.033 63.100 -0.026 0.000 0.789 81 P CB 1.523 33.206 31.700 -0.029 0.000 0.933 82 E N 2.526 122.715 120.200 -0.019 0.000 2.431 82 E HA 0.084 4.435 4.350 0.001 0.000 0.200 82 E C 0.597 177.177 176.600 -0.034 0.000 0.995 82 E CA 0.169 56.554 56.400 -0.024 0.000 0.915 82 E CB 0.280 29.968 29.700 -0.019 0.000 0.930 82 E HN 0.487 nan 8.360 nan 0.000 0.496 83 I N -3.026 117.529 120.570 -0.025 0.000 3.108 83 I HA 0.364 4.534 4.170 0.001 0.000 0.312 83 I C 0.559 176.665 176.117 -0.019 0.000 1.095 83 I CA -0.839 60.447 61.300 -0.022 0.000 1.000 83 I CB 1.767 39.762 38.000 -0.009 0.000 1.229 83 I HN -0.223 nan 8.210 nan 0.000 0.454 84 E N 2.014 122.204 120.200 -0.016 0.000 2.112 84 E HA 0.040 4.390 4.350 0.001 0.000 0.190 84 E C 1.166 177.760 176.600 -0.009 0.000 0.979 84 E CA 0.918 57.311 56.400 -0.011 0.000 0.814 84 E CB 0.031 29.726 29.700 -0.008 0.000 0.762 84 E HN 0.738 nan 8.360 nan 0.000 0.460 85 A N 3.196 126.011 122.820 -0.008 0.000 3.052 85 A HA 0.153 4.474 4.320 0.001 0.000 0.266 85 A C 0.478 178.059 177.584 -0.005 0.000 1.855 85 A CA 0.148 52.182 52.037 -0.006 0.000 1.473 85 A CB -1.211 17.787 19.000 -0.003 0.000 1.038 85 A HN 0.295 nan 8.150 nan 0.000 0.619 86 I N -3.476 117.090 120.570 -0.008 0.000 3.074 86 I HA 0.723 4.893 4.170 0.001 0.000 0.310 86 I C 0.147 176.257 176.117 -0.011 0.000 1.153 86 I CA -1.129 60.166 61.300 -0.009 0.000 0.993 86 I CB 1.612 39.605 38.000 -0.012 0.000 1.237 86 I HN 0.155 nan 8.210 nan 0.000 0.443 87 A N 2.799 125.611 122.820 -0.013 0.000 3.051 87 A HA 0.233 4.553 4.320 0.001 0.000 0.275 87 A C 1.576 179.151 177.584 -0.016 0.000 1.900 87 A CA 0.451 52.479 52.037 -0.014 0.000 1.496 87 A CB -1.519 17.471 19.000 -0.016 0.000 1.013 87 A HN 0.942 nan 8.150 nan 0.000 0.611 88 T N -1.239 113.306 114.554 -0.014 0.000 2.778 88 T HA -0.217 4.133 4.350 0.001 0.000 0.269 88 T C 1.131 175.822 174.700 -0.016 0.000 1.050 88 T CA 1.860 63.951 62.100 -0.014 0.000 1.137 88 T CB -0.346 68.516 68.868 -0.011 0.000 0.860 88 T HN 0.504 nan 8.240 nan 0.000 0.468 89 D N 0.622 121.012 120.400 -0.016 0.000 2.144 89 D HA -0.009 4.632 4.640 0.001 0.000 0.200 89 D C 1.902 178.190 176.300 -0.019 0.000 0.978 89 D CA 1.099 55.090 54.000 -0.016 0.000 0.833 89 D CB -0.333 40.458 40.800 -0.015 0.000 0.961 89 D HN 0.418 nan 8.370 nan 0.000 0.470 90 M N 0.173 119.761 119.600 -0.020 0.000 2.254 90 M HA 0.001 4.481 4.480 0.001 0.000 0.265 90 M C 1.780 178.064 176.300 -0.026 0.000 1.066 90 M CA 1.054 56.340 55.300 -0.024 0.000 1.123 90 M CB -0.260 32.325 32.600 -0.025 0.000 1.388 90 M HN -0.089 nan 8.290 nan 0.000 0.425 91 L N -0.643 120.565 121.223 -0.025 0.000 2.046 91 L HA -0.214 4.127 4.340 0.001 0.000 0.208 91 L C 2.361 179.215 176.870 -0.027 0.000 1.077 91 L CA 1.247 56.071 54.840 -0.028 0.000 0.747 91 L CB -0.784 41.260 42.059 -0.025 0.000 0.896 91 L HN 0.314 nan 8.230 nan 0.000 0.432 92 I N -0.649 119.908 120.570 -0.022 0.000 2.163 92 I HA -0.322 3.849 4.170 0.001 0.000 0.243 92 I C 2.736 178.838 176.117 -0.024 0.000 1.085 92 I CA 1.073 62.360 61.300 -0.021 0.000 1.347 92 I CB -0.174 37.816 38.000 -0.017 0.000 1.044 92 I HN 0.288 nan 8.210 nan 0.000 0.408 93 Q N 0.924 120.709 119.800 -0.025 0.000 2.014 93 Q HA -0.197 4.143 4.340 0.001 0.000 0.207 93 Q C 2.161 178.142 176.000 -0.031 0.000 0.993 93 Q CA 1.975 57.762 55.803 -0.026 0.000 0.850 93 Q CB -0.582 28.140 28.738 -0.026 0.000 0.916 93 Q HN 0.473 nan 8.270 nan 0.000 0.417 94 L N 0.183 121.385 121.223 -0.035 0.000 2.083 94 L HA -0.179 4.162 4.340 0.001 0.000 0.209 94 L C 2.475 179.318 176.870 -0.045 0.000 1.083 94 L CA 1.653 56.468 54.840 -0.042 0.000 0.752 94 L CB -0.501 41.530 42.059 -0.046 0.000 0.899 94 L HN 0.407 nan 8.230 nan 0.000 0.433 95 E N 0.458 120.634 120.200 -0.040 0.000 2.106 95 E HA -0.237 4.114 4.350 0.001 0.000 0.192 95 E C 1.926 178.503 176.600 -0.039 0.000 0.984 95 E CA 1.151 57.526 56.400 -0.042 0.000 0.806 95 E CB 0.132 29.811 29.700 -0.035 0.000 0.750 95 E HN 0.517 nan 8.360 nan 0.000 0.458 96 E N 0.479 120.659 120.200 -0.033 0.000 2.072 96 E HA -0.155 4.196 4.350 0.001 0.000 0.191 96 E C 1.560 178.141 176.600 -0.032 0.000 0.985 96 E CA 1.043 57.425 56.400 -0.030 0.000 0.801 96 E CB 0.033 29.718 29.700 -0.025 0.000 0.750 96 E HN 0.326 nan 8.360 nan 0.000 0.452 97 E N -0.493 119.686 120.200 -0.035 0.000 2.533 97 E HA -0.047 4.303 4.350 0.001 0.000 0.201 97 E C 0.852 177.427 176.600 -0.042 0.000 1.097 97 E CA 0.325 56.703 56.400 -0.037 0.000 0.887 97 E CB 0.098 29.775 29.700 -0.038 0.000 0.855 97 E HN 0.430 nan 8.360 nan 0.000 0.540 98 G N 1.105 109.878 108.800 -0.044 0.000 2.176 98 G HA2 -0.272 3.689 3.960 0.001 0.000 0.232 98 G HA3 -0.272 3.689 3.960 0.001 0.000 0.232 98 G C 0.057 174.916 174.900 -0.069 0.000 0.986 98 G CA 0.013 45.082 45.100 -0.051 0.000 0.643 98 G HN 0.253 nan 8.290 nan 0.000 0.522 99 L N 1.495 122.674 121.223 -0.074 0.000 2.397 99 L HA 0.573 4.914 4.340 0.001 0.000 0.271 99 L C 0.511 177.323 176.870 -0.096 0.000 1.148 99 L CA -0.358 54.425 54.840 -0.096 0.000 0.825 99 L CB 0.726 42.732 42.059 -0.089 0.000 1.117 99 L HN 0.277 nan 8.230 nan 0.000 0.456 100 N N 3.356 121.972 118.700 -0.140 0.000 2.415 100 N HA 0.283 5.023 4.740 0.001 0.000 0.246 100 N C -1.263 174.216 175.510 -0.051 0.000 1.078 100 N CA -0.604 52.381 53.050 -0.109 0.000 0.942 100 N CB 0.582 38.947 38.487 -0.202 0.000 1.140 100 N HN 0.470 nan 8.380 nan 0.000 0.501 101 V N 4.201 124.093 119.914 -0.036 0.000 2.406 101 V HA 0.198 4.319 4.120 0.001 0.000 0.272 101 V C 0.253 176.329 176.094 -0.031 0.000 1.043 101 V CA -0.713 61.565 62.300 -0.037 0.000 0.915 101 V CB 1.285 33.087 31.823 -0.034 0.000 0.988 101 V HN 0.321 nan 8.190 nan 0.000 0.466 102 V N 8.498 128.366 119.914 -0.076 0.000 2.465 102 V HA 0.269 4.389 4.120 0.001 0.000 0.279 102 V C -0.988 175.072 176.094 -0.056 0.000 1.045 102 V CA -1.030 61.214 62.300 -0.094 0.000 0.938 102 V CB 1.779 33.404 31.823 -0.329 0.000 0.986 102 V HN 0.778 nan 8.190 nan 0.000 0.467 103 P HA 0.045 nan 4.420 nan 0.000 0.224 103 P C 0.225 177.556 177.300 0.052 0.000 1.157 103 P CA 0.671 63.794 63.100 0.039 0.000 0.799 103 P CB 0.297 32.042 31.700 0.076 0.000 0.809 104 C N -4.369 114.952 119.300 0.035 0.000 3.303 104 C HA 0.776 5.237 4.460 0.001 0.000 0.340 104 C C 1.698 176.695 174.990 0.012 0.000 1.274 104 C CA -0.233 58.797 59.018 0.020 0.000 1.234 104 C CB 0.732 28.485 27.740 0.022 0.000 1.532 104 C HN 0.152 nan 8.230 nan 0.000 0.483 105 A N 0.955 123.774 122.820 -0.001 0.000 1.933 105 A HA -0.073 4.248 4.320 0.001 0.000 0.218 105 A C 2.343 179.930 177.584 0.004 0.000 1.175 105 A CA 1.946 53.980 52.037 -0.005 0.000 0.628 105 A CB -0.650 18.342 19.000 -0.015 0.000 0.814 105 A HN 1.013 nan 8.150 nan 0.000 0.444 106 R N -0.316 120.190 120.500 0.010 0.000 2.081 106 R HA -0.094 4.246 4.340 0.001 0.000 0.235 106 R C 2.249 178.568 176.300 0.032 0.000 1.131 106 R CA 1.429 57.538 56.100 0.015 0.000 0.960 106 R CB -0.412 29.896 30.300 0.013 0.000 0.856 106 R HN 0.422 nan 8.270 nan 0.000 0.436 107 A N 0.229 123.082 122.820 0.055 0.000 1.933 107 A HA -0.178 4.142 4.320 0.001 0.000 0.218 107 A C 2.197 179.818 177.584 0.061 0.000 1.175 107 A CA 2.081 54.174 52.037 0.092 0.000 0.628 107 A CB -0.939 18.157 19.000 0.160 0.000 0.814 107 A HN 0.672 nan 8.150 nan 0.000 0.444 108 T N -2.087 112.486 114.554 0.031 0.000 2.904 108 T HA -0.099 4.252 4.350 0.001 0.000 0.267 108 T C 1.845 176.552 174.700 0.012 0.000 1.059 108 T CA 1.615 63.723 62.100 0.013 0.000 1.137 108 T CB -0.173 68.692 68.868 -0.005 0.000 0.879 108 T HN 0.426 nan 8.240 nan 0.000 0.467 109 K N 1.194 121.600 120.400 0.010 0.000 2.025 109 K HA 0.151 4.472 4.320 0.001 0.000 0.207 109 K C 2.270 178.874 176.600 0.007 0.000 1.049 109 K CA 1.052 57.340 56.287 0.003 0.000 0.933 109 K CB -0.697 31.802 32.500 -0.001 0.000 0.714 109 K HN 0.398 nan 8.250 nan 0.000 0.438 110 L N 0.595 121.829 121.223 0.018 0.000 2.042 110 L HA -0.166 4.175 4.340 0.001 0.000 0.210 110 L C 2.218 179.107 176.870 0.033 0.000 1.076 110 L CA 1.870 56.723 54.840 0.022 0.000 0.749 110 L CB -0.816 41.262 42.059 0.032 0.000 0.893 110 L HN 0.455 nan 8.230 nan 0.000 0.432 111 T N -3.377 111.204 114.554 0.045 0.000 3.129 111 T HA 0.021 4.372 4.350 0.001 0.000 0.251 111 T C 1.487 176.206 174.700 0.030 0.000 1.117 111 T CA 0.354 62.485 62.100 0.052 0.000 1.034 111 T CB -0.185 68.727 68.868 0.073 0.000 0.968 111 T HN 0.383 nan 8.240 nan 0.000 0.526 112 M N 1.243 120.852 119.600 0.016 0.000 2.562 112 M HA 0.258 4.738 4.480 0.001 0.000 0.257 112 M C 0.193 176.496 176.300 0.005 0.000 1.099 112 M CA 0.424 55.727 55.300 0.006 0.000 1.099 112 M CB -0.397 32.202 32.600 -0.002 0.000 1.427 112 M HN 0.268 nan 8.290 nan 0.000 0.489 113 N N -0.240 118.466 118.700 0.009 0.000 2.324 113 N HA 0.329 5.070 4.740 0.001 0.000 0.285 113 N C -0.356 175.172 175.510 0.030 0.000 1.076 113 N CA -0.876 52.180 53.050 0.011 0.000 0.864 113 N CB 1.074 39.557 38.487 -0.007 0.000 1.632 113 N HN 0.121 nan 8.380 nan 0.000 0.478 114 R N 0.836 121.378 120.500 0.070 0.000 2.139 114 R HA -0.192 4.149 4.340 0.001 0.000 0.243 114 R C 1.142 177.529 176.300 0.144 0.000 1.145 114 R CA 1.823 58.002 56.100 0.131 0.000 0.976 114 R CB -0.076 30.345 30.300 0.203 0.000 0.866 114 R HN 0.792 nan 8.270 nan 0.000 0.449 115 E N -0.045 120.148 120.200 -0.012 0.000 2.077 115 E HA -0.147 4.203 4.350 0.001 0.000 0.193 115 E C 2.092 178.603 176.600 -0.149 0.000 0.989 115 E CA 1.270 57.477 56.400 -0.322 0.000 0.800 115 E CB -0.158 29.092 29.700 -0.750 0.000 0.746 115 E HN 0.440 nan 8.360 nan 0.000 0.452 116 G N 1.244 109.994 108.800 -0.082 0.000 2.433 116 G HA2 -0.281 3.680 3.960 0.001 0.000 0.216 116 G HA3 -0.281 3.680 3.960 0.001 0.000 0.216 116 G C 1.543 176.442 174.900 -0.001 0.000 1.186 116 G CA 0.889 45.964 45.100 -0.042 0.000 0.779 116 G HN 0.337 nan 8.290 nan 0.000 0.543 117 I N 0.546 121.137 120.570 0.034 0.000 2.252 117 I HA -0.011 4.160 4.170 0.001 0.000 0.245 117 I C 2.603 178.774 176.117 0.090 0.000 1.102 117 I CA 1.368 62.715 61.300 0.077 0.000 1.385 117 I CB -0.236 37.842 38.000 0.130 0.000 1.064 117 I HN 0.124 nan 8.210 nan 0.000 0.414 118 R N 0.851 121.395 120.500 0.073 0.000 2.075 118 R HA -0.065 4.275 4.340 0.001 0.000 0.232 118 R C 2.385 178.656 176.300 -0.050 0.000 1.126 118 R CA 1.684 57.779 56.100 -0.009 0.000 0.963 118 R CB -0.488 29.723 30.300 -0.148 0.000 0.858 118 R HN 0.314 nan 8.270 nan 0.000 0.435 119 R N -0.106 120.400 120.500 0.009 0.000 2.092 119 R HA -0.102 4.239 4.340 0.001 0.000 0.231 119 R C 2.224 178.549 176.300 0.041 0.000 1.119 119 R CA 1.391 57.531 56.100 0.067 0.000 0.970 119 R CB -0.638 29.699 30.300 0.063 0.000 0.864 119 R HN 0.218 nan 8.270 nan 0.000 0.440 120 L N 0.888 122.116 121.223 0.008 0.000 1.994 120 L HA -0.130 4.210 4.340 0.001 0.000 0.208 120 L C 2.328 179.167 176.870 -0.051 0.000 1.071 120 L CA 2.102 56.931 54.840 -0.017 0.000 0.745 120 L CB -0.653 41.390 42.059 -0.027 0.000 0.892 120 L HN 0.107 nan 8.230 nan 0.000 0.431 121 A N -0.463 122.305 122.820 -0.087 0.000 1.865 121 A HA -0.127 4.193 4.320 0.001 0.000 0.217 121 A C 2.411 179.948 177.584 -0.079 0.000 1.191 121 A CA 2.223 54.141 52.037 -0.199 0.000 0.623 121 A CB -1.321 17.464 19.000 -0.359 0.000 0.826 121 A HN 0.616 nan 8.150 nan 0.000 0.444 122 A N -0.628 122.208 122.820 0.027 0.000 1.898 122 A HA -0.039 4.282 4.320 0.001 0.000 0.214 122 A C 1.947 179.602 177.584 0.119 0.000 1.183 122 A CA 1.561 53.670 52.037 0.120 0.000 0.622 122 A CB -0.361 18.796 19.000 0.262 0.000 0.824 122 A HN 0.617 nan 8.150 nan 0.000 0.444 123 E N -0.435 119.834 120.200 0.116 0.000 2.057 123 E HA -0.052 4.299 4.350 0.001 0.000 0.190 123 E C 2.009 178.634 176.600 0.043 0.000 0.969 123 E CA 0.894 57.351 56.400 0.096 0.000 0.812 123 E CB -0.113 29.661 29.700 0.123 0.000 0.777 123 E HN 0.665 nan 8.360 nan 0.000 0.455 124 E N 0.855 121.067 120.200 0.020 0.000 2.051 124 E HA -0.052 4.298 4.350 0.001 0.000 0.189 124 E C 2.031 178.619 176.600 -0.020 0.000 0.979 124 E CA 0.749 57.148 56.400 -0.002 0.000 0.803 124 E CB 0.112 29.805 29.700 -0.011 0.000 0.761 124 E HN 0.202 nan 8.360 nan 0.000 0.451 125 L N 0.216 121.414 121.223 -0.043 0.000 2.529 125 L HA 0.057 4.398 4.340 0.001 0.000 0.223 125 L C 0.379 177.220 176.870 -0.049 0.000 1.113 125 L CA 0.133 54.934 54.840 -0.065 0.000 0.861 125 L CB -0.137 41.847 42.059 -0.125 0.000 1.012 125 L HN 0.103 nan 8.230 nan 0.000 0.461 126 Q N 0.640 120.428 119.800 -0.020 0.000 2.475 126 Q HA -0.183 4.157 4.340 0.001 0.000 0.280 126 Q C -0.382 175.614 176.000 -0.006 0.000 1.234 126 Q CA 0.369 56.174 55.803 0.002 0.000 0.873 126 Q CB -1.729 27.012 28.738 0.004 0.000 1.256 126 Q HN 0.479 nan 8.270 nan 0.000 0.475 127 L N 1.183 122.389 121.223 -0.030 0.000 2.418 127 L HA 0.435 4.776 4.340 0.001 0.000 0.265 127 L C -1.594 175.305 176.870 0.048 0.000 1.143 127 L CA -2.093 52.728 54.840 -0.032 0.000 0.809 127 L CB 0.156 42.125 42.059 -0.150 0.000 1.124 127 L HN -0.083 nan 8.230 nan 0.000 0.456 128 P HA 0.156 nan 4.420 nan 0.000 0.276 128 P C -0.672 176.730 177.300 0.169 0.000 1.235 128 P CA -0.125 63.039 63.100 0.107 0.000 0.772 128 P CB 1.005 32.758 31.700 0.088 0.000 0.871 129 T N -1.147 113.521 114.554 0.191 0.000 2.812 129 T HA 0.534 4.884 4.350 0.001 0.000 0.294 129 T C 0.073 174.908 174.700 0.224 0.000 1.159 129 T CA -0.715 61.520 62.100 0.225 0.000 1.008 129 T CB 0.735 69.753 68.868 0.251 0.000 1.289 129 T HN 0.350 nan 8.240 nan 0.000 0.514 130 S N 1.008 116.848 115.700 0.234 0.000 2.587 130 S HA 0.429 4.899 4.470 0.001 0.000 0.260 130 S C 0.705 175.451 174.600 0.244 0.000 1.353 130 S CA -0.115 58.214 58.200 0.214 0.000 0.995 130 S CB -0.425 62.901 63.200 0.210 0.000 0.912 130 S HN 1.320 nan 8.310 nan 0.000 0.568 131 T N -0.458 114.183 114.554 0.144 0.000 2.868 131 T HA 0.525 4.875 4.350 0.001 0.000 0.292 131 T C -0.435 174.339 174.700 0.123 0.000 1.028 131 T CA -0.456 61.684 62.100 0.066 0.000 1.059 131 T CB -0.104 68.748 68.868 -0.027 0.000 0.991 131 T HN 1.070 nan 8.240 nan 0.000 0.531 132 Y N -1.917 118.349 120.300 -0.057 0.000 2.656 132 Y HA 0.790 5.341 4.550 0.001 0.000 0.334 132 Y C -0.938 174.863 175.900 -0.166 0.000 1.179 132 Y CA -1.671 56.342 58.100 -0.145 0.000 1.050 132 Y CB 1.541 39.878 38.460 -0.205 0.000 1.308 132 Y HN 0.781 nan 8.280 nan 0.000 0.456 133 R N 1.387 121.797 120.500 -0.150 0.000 2.566 133 R HA 0.504 4.844 4.340 0.001 0.000 0.271 133 R C -2.139 174.043 176.300 -0.196 0.000 1.071 133 R CA -0.767 55.261 56.100 -0.121 0.000 0.915 133 R CB 2.166 32.424 30.300 -0.070 0.000 1.228 133 R HN 0.625 nan 8.270 nan 0.000 0.449 134 F N 1.027 121.087 119.950 0.183 0.000 2.399 134 F HA 0.736 5.264 4.527 0.001 0.000 0.328 134 F C 0.461 176.355 175.800 0.157 0.000 1.084 134 F CA -0.323 57.780 58.000 0.172 0.000 1.053 134 F CB 1.951 41.043 39.000 0.153 0.000 1.209 134 F HN 0.526 nan 8.300 nan 0.000 0.502 135 A N 1.134 124.178 122.820 0.375 0.000 2.488 135 A HA 0.535 4.855 4.320 0.001 0.000 0.298 135 A C -1.058 176.727 177.584 0.335 0.000 1.044 135 A CA -0.702 51.522 52.037 0.313 0.000 0.693 135 A CB 1.075 20.281 19.000 0.342 0.000 1.272 135 A HN 0.717 nan 8.150 nan 0.000 0.402 136 D N 0.035 120.595 120.400 0.268 0.000 2.479 136 D HA 0.280 4.920 4.640 0.001 0.000 0.218 136 D C 0.166 176.648 176.300 0.303 0.000 1.177 136 D CA 0.572 54.736 54.000 0.274 0.000 0.830 136 D CB 0.153 41.060 40.800 0.179 0.000 1.014 136 D HN 0.692 nan 8.370 nan 0.000 0.503 137 S N -1.788 114.047 115.700 0.226 0.000 2.570 137 S HA 0.320 4.790 4.470 0.001 0.000 0.270 137 S C 0.596 174.860 174.600 -0.561 0.000 1.149 137 S CA -0.794 57.408 58.200 0.003 0.000 0.837 137 S CB 2.166 65.366 63.200 0.001 0.000 1.124 137 S HN -0.087 nan 8.310 nan 0.000 0.465 138 E N 1.170 120.772 120.200 -0.997 0.000 2.118 138 E HA -0.169 4.181 4.350 0.001 0.000 0.195 138 E C 1.882 178.175 176.600 -0.512 0.000 0.992 138 E CA 1.875 57.451 56.400 -1.374 0.000 0.804 138 E CB -0.186 28.832 29.700 -1.138 0.000 0.741 138 E HN 0.767 nan 8.360 nan 0.000 0.458 139 S N 0.143 115.659 115.700 -0.307 0.000 2.387 139 S HA -0.069 4.402 4.470 0.001 0.000 0.226 139 S C 2.039 176.561 174.600 -0.129 0.000 1.026 139 S CA 0.412 58.507 58.200 -0.175 0.000 0.972 139 S CB -0.192 62.941 63.200 -0.111 0.000 0.814 139 S HN 0.240 nan 8.310 nan 0.000 0.477 140 L N 0.382 121.551 121.223 -0.091 0.000 2.201 140 L HA 0.090 4.430 4.340 0.001 0.000 0.212 140 L C 2.330 179.209 176.870 0.015 0.000 1.105 140 L CA 1.387 56.216 54.840 -0.018 0.000 0.775 140 L CB -1.310 40.772 42.059 0.039 0.000 0.913 140 L HN 0.419 nan 8.230 nan 0.000 0.440 141 F N 1.483 121.333 119.950 -0.167 0.000 2.102 141 F HA -0.212 4.316 4.527 0.001 0.000 0.298 141 F C 2.657 178.406 175.800 -0.086 0.000 1.105 141 F CA 1.544 59.488 58.000 -0.093 0.000 1.239 141 F CB -0.367 38.523 39.000 -0.184 0.000 0.991 141 F HN -0.053 nan 8.300 nan 0.000 0.474 142 R N 0.345 120.577 120.500 -0.446 0.000 2.096 142 R HA -0.147 4.194 4.340 0.001 0.000 0.235 142 R C 2.144 178.262 176.300 -0.304 0.000 1.127 142 R CA 1.806 57.619 56.100 -0.479 0.000 0.968 142 R CB -0.575 29.546 30.300 -0.299 0.000 0.861 142 R HN 0.434 nan 8.270 nan 0.000 0.440 143 E N 0.564 120.650 120.200 -0.190 0.000 2.110 143 E HA -0.171 4.180 4.350 0.001 0.000 0.193 143 E C 2.050 178.568 176.600 -0.136 0.000 0.988 143 E CA 1.106 57.428 56.400 -0.130 0.000 0.804 143 E CB -0.087 29.567 29.700 -0.078 0.000 0.745 143 E HN 0.372 nan 8.360 nan 0.000 0.458 144 A N 0.881 123.620 122.820 -0.135 0.000 1.858 144 A HA -0.165 4.156 4.320 0.001 0.000 0.216 144 A C 2.517 179.987 177.584 -0.191 0.000 1.190 144 A CA 1.320 53.289 52.037 -0.112 0.000 0.617 144 A CB -0.808 18.180 19.000 -0.020 0.000 0.827 144 A HN 0.122 nan 8.150 nan 0.000 0.443 145 V N 0.052 119.780 119.914 -0.310 0.000 2.287 145 V HA -0.308 3.813 4.120 0.001 0.000 0.248 145 V C 3.079 178.951 176.094 -0.370 0.000 1.053 145 V CA 2.124 64.179 62.300 -0.408 0.000 1.027 145 V CB -1.380 30.107 31.823 -0.560 0.000 0.646 145 V HN 0.638 nan 8.190 nan 0.000 0.447 146 A N -0.399 122.261 122.820 -0.265 0.000 1.917 146 A HA -0.317 4.003 4.320 0.001 0.000 0.219 146 A C 2.074 179.571 177.584 -0.144 0.000 1.182 146 A CA 2.362 54.297 52.037 -0.169 0.000 0.633 146 A CB -0.644 18.288 19.000 -0.113 0.000 0.819 146 A HN 0.561 nan 8.150 nan 0.000 0.448 147 D N -0.599 119.715 120.400 -0.142 0.000 2.137 147 D HA -0.059 4.582 4.640 0.001 0.000 0.202 147 D C 1.890 178.114 176.300 -0.126 0.000 0.970 147 D CA 0.753 54.685 54.000 -0.113 0.000 0.837 147 D CB -0.089 40.652 40.800 -0.099 0.000 0.981 147 D HN 0.303 nan 8.370 nan 0.000 0.475 148 I N 0.180 120.652 120.570 -0.162 0.000 2.202 148 I HA 0.069 4.239 4.170 0.001 0.000 0.242 148 I C 1.568 177.581 176.117 -0.174 0.000 1.091 148 I CA 1.295 62.499 61.300 -0.160 0.000 1.368 148 I CB -1.357 36.541 38.000 -0.170 0.000 1.058 148 I HN 0.143 nan 8.210 nan 0.000 0.410 149 G N -0.298 108.344 108.800 -0.263 0.000 2.712 149 G HA2 -0.209 3.752 3.960 0.001 0.000 0.683 149 G HA3 -0.209 3.752 3.960 0.001 0.000 0.683 149 G C -1.052 173.624 174.900 -0.373 0.000 1.320 149 G CA -0.744 44.206 45.100 -0.250 0.000 0.847 149 G HN 0.148 nan 8.290 nan 0.000 0.553 150 Y N 0.872 121.137 120.300 -0.059 0.000 2.387 150 Y HA 0.648 5.199 4.550 0.001 0.000 0.336 150 Y C -0.899 174.973 175.900 -0.047 0.000 1.067 150 Y CA -1.261 56.801 58.100 -0.063 0.000 1.114 150 Y CB 1.386 39.823 38.460 -0.039 0.000 1.208 150 Y HN 0.646 nan 8.280 nan 0.000 0.458 151 P HA 0.517 nan 4.420 nan 0.000 0.278 151 P C -1.001 176.169 177.300 -0.217 0.000 1.266 151 P CA -0.503 62.593 63.100 -0.006 0.000 0.807 151 P CB 1.147 32.783 31.700 -0.108 0.000 1.094 152 C N -1.560 117.536 119.300 -0.340 0.000 3.291 152 C HA 0.814 5.275 4.460 0.001 0.000 0.316 152 C C -0.773 174.006 174.990 -0.351 0.000 1.391 152 C CA -0.948 57.885 59.018 -0.308 0.000 1.394 152 C CB 0.416 28.010 27.740 -0.243 0.000 1.744 152 C HN 0.488 nan 8.230 nan 0.000 0.461 153 I N 1.386 121.842 120.570 -0.190 0.000 2.436 153 I HA 0.599 4.770 4.170 0.001 0.000 0.289 153 I C -0.360 175.776 176.117 0.031 0.000 1.010 153 I CA -0.597 60.657 61.300 -0.076 0.000 1.098 153 I CB 1.802 39.803 38.000 0.002 0.000 1.266 153 I HN 0.703 nan 8.210 nan 0.000 0.434 154 V N 7.258 127.229 119.914 0.096 0.000 2.483 154 V HA 0.611 4.732 4.120 0.001 0.000 0.295 154 V C -0.771 175.357 176.094 0.057 0.000 1.035 154 V CA -0.198 62.173 62.300 0.118 0.000 0.896 154 V CB 1.519 33.462 31.823 0.199 0.000 0.986 154 V HN 0.786 nan 8.190 nan 0.000 0.447 155 K N 6.973 127.390 120.400 0.027 0.000 2.498 155 K HA 0.598 4.918 4.320 0.001 0.000 0.254 155 K C -2.993 173.594 176.600 -0.023 0.000 0.933 155 K CA -1.938 54.348 56.287 -0.002 0.000 0.806 155 K CB 2.043 34.559 32.500 0.027 0.000 1.301 155 K HN 0.334 nan 8.250 nan 0.000 0.432 156 P HA -0.078 nan 4.420 nan 0.000 0.269 156 P C 1.103 178.406 177.300 0.005 0.000 1.209 156 P CA -0.475 62.580 63.100 -0.074 0.000 0.776 156 P CB 0.666 32.287 31.700 -0.131 0.000 0.876 157 V N 0.095 120.039 119.914 0.050 0.000 2.759 157 V HA -0.051 4.069 4.120 0.001 0.000 0.256 157 V C 0.852 176.970 176.094 0.041 0.000 1.080 157 V CA 1.599 63.957 62.300 0.096 0.000 1.101 157 V CB -1.048 30.854 31.823 0.132 0.000 0.698 157 V HN 0.354 nan 8.190 nan 0.000 0.477 158 M N 2.220 121.822 119.600 0.003 0.000 2.016 158 M HA 0.597 5.078 4.480 0.001 0.000 0.315 158 M C -0.474 175.810 176.300 -0.028 0.000 0.930 158 M CA 0.181 55.474 55.300 -0.011 0.000 0.899 158 M CB 1.439 34.029 32.600 -0.018 0.000 1.401 158 M HN 0.608 nan 8.290 nan 0.000 0.386 159 S N 0.980 116.668 115.700 -0.019 0.000 2.636 159 S HA 0.868 5.338 4.470 0.001 0.000 0.268 159 S C -0.834 173.758 174.600 -0.014 0.000 1.159 159 S CA -0.675 57.508 58.200 -0.028 0.000 0.815 159 S CB 2.218 65.391 63.200 -0.045 0.000 1.130 159 S HN 0.653 nan 8.310 nan 0.000 0.471 160 S N -0.294 115.397 115.700 -0.014 0.000 2.643 160 S HA 0.701 5.172 4.470 0.001 0.000 0.270 160 S C -0.299 174.305 174.600 0.006 0.000 1.166 160 S CA 0.128 58.325 58.200 -0.005 0.000 0.815 160 S CB 0.629 63.819 63.200 -0.016 0.000 1.139 160 S HN 2.132 nan 8.310 nan 0.000 0.472 161 S N 0.482 116.191 115.700 0.015 0.000 3.486 161 S HA -0.089 4.382 4.470 0.001 0.000 0.371 161 S C 1.169 175.803 174.600 0.056 0.000 1.001 161 S CA 1.474 59.697 58.200 0.038 0.000 1.164 161 S CB -2.126 61.093 63.200 0.032 0.000 0.911 161 S HN 2.470 nan 8.310 nan 0.000 0.472 162 G N 0.095 108.933 108.800 0.064 0.000 2.356 162 G HA2 -0.335 3.626 3.960 0.001 0.000 0.296 162 G HA3 -0.335 3.626 3.960 0.001 0.000 0.296 162 G C -0.144 174.796 174.900 0.068 0.000 1.022 162 G CA 0.449 45.598 45.100 0.083 0.000 0.961 162 G HN 0.477 nan 8.290 nan 0.000 0.510 163 K N 0.181 120.587 120.400 0.010 0.000 2.276 163 K HA 0.544 4.865 4.320 0.001 0.000 0.285 163 K C 1.253 177.727 176.600 -0.210 0.000 1.062 163 K CA -0.014 56.241 56.287 -0.053 0.000 0.918 163 K CB 0.889 33.353 32.500 -0.059 0.000 1.055 163 K HN 1.300 nan 8.250 nan 0.000 0.477 164 G N 2.505 111.000 108.800 -0.509 0.000 2.136 164 G HA2 -0.283 3.678 3.960 0.001 0.000 0.242 164 G HA3 -0.283 3.678 3.960 0.001 0.000 0.242 164 G C -0.125 174.503 174.900 -0.454 0.000 0.989 164 G CA -0.046 44.438 45.100 -1.028 0.000 0.682 164 G HN 0.567 nan 8.290 nan 0.000 0.522 165 Q N 0.121 119.892 119.800 -0.048 0.000 2.222 165 Q HA 0.636 4.976 4.340 0.001 0.000 0.252 165 Q C -0.484 175.689 176.000 0.288 0.000 0.926 165 Q CA -0.045 55.829 55.803 0.119 0.000 0.899 165 Q CB 1.594 30.411 28.738 0.131 0.000 1.250 165 Q HN 0.222 nan 8.270 nan 0.000 0.441 166 T N 1.627 116.327 114.554 0.243 0.000 2.881 166 T HA 0.311 4.662 4.350 0.001 0.000 0.290 166 T C -1.309 173.544 174.700 0.256 0.000 1.000 166 T CA -0.546 61.717 62.100 0.272 0.000 0.978 166 T CB 0.587 69.614 68.868 0.265 0.000 0.997 166 T HN 0.385 nan 8.240 nan 0.000 0.443 167 F N 4.351 124.384 119.950 0.139 0.000 2.404 167 F HA 0.523 5.051 4.527 0.001 0.000 0.359 167 F C -0.268 175.616 175.800 0.140 0.000 1.134 167 F CA -1.166 56.908 58.000 0.124 0.000 1.160 167 F CB -0.037 39.021 39.000 0.096 0.000 1.186 167 F HN 0.451 nan 8.300 nan 0.000 0.526 168 I N 7.877 128.424 120.570 -0.037 0.000 2.337 168 I HA 0.240 4.410 4.170 0.001 0.000 0.291 168 I C 0.913 177.134 176.117 0.172 0.000 1.046 168 I CA -0.013 61.365 61.300 0.131 0.000 1.324 168 I CB 0.990 39.096 38.000 0.177 0.000 1.409 168 I HN 0.641 nan 8.210 nan 0.000 0.494 169 R N 3.477 124.130 120.500 0.254 0.000 2.237 169 R HA 0.165 4.506 4.340 0.001 0.000 0.195 169 R C 0.365 176.662 176.300 -0.005 0.000 0.956 169 R CA 0.257 56.486 56.100 0.215 0.000 1.029 169 R CB 0.291 30.713 30.300 0.204 0.000 0.972 169 R HN 0.752 nan 8.270 nan 0.000 0.493 170 S N -1.823 113.810 115.700 -0.111 0.000 2.615 170 S HA 0.464 4.934 4.470 0.001 0.000 0.269 170 S C 0.266 174.731 174.600 -0.225 0.000 1.161 170 S CA -0.404 57.443 58.200 -0.588 0.000 0.817 170 S CB 1.499 64.478 63.200 -0.367 0.000 1.131 170 S HN -0.005 nan 8.310 nan 0.000 0.467 171 A N 0.403 123.048 122.820 -0.291 0.000 2.125 171 A HA 0.004 4.325 4.320 0.001 0.000 0.219 171 A C 1.801 179.407 177.584 0.036 0.000 1.156 171 A CA 1.806 53.852 52.037 0.016 0.000 0.671 171 A CB -1.111 17.900 19.000 0.019 0.000 0.794 171 A HN 0.912 nan 8.150 nan 0.000 0.459 172 E N -0.173 120.025 120.200 -0.005 0.000 2.058 172 E HA -0.251 4.099 4.350 0.001 0.000 0.194 172 E C 2.042 178.688 176.600 0.076 0.000 0.997 172 E CA 1.671 58.086 56.400 0.025 0.000 0.801 172 E CB -0.133 29.571 29.700 0.007 0.000 0.746 172 E HN 0.804 nan 8.360 nan 0.000 0.450 173 Q N 0.049 119.912 119.800 0.106 0.000 2.436 173 Q HA -0.075 4.266 4.340 0.001 0.000 0.209 173 Q C 2.172 178.310 176.000 0.231 0.000 0.965 173 Q CA 0.297 56.195 55.803 0.158 0.000 0.910 173 Q CB 0.012 28.856 28.738 0.176 0.000 0.980 173 Q HN 0.339 nan 8.270 nan 0.000 0.491 174 L N 0.567 121.933 121.223 0.238 0.000 1.997 174 L HA -0.312 4.029 4.340 0.001 0.000 0.216 174 L C 2.589 179.708 176.870 0.416 0.000 1.074 174 L CA 1.482 56.519 54.840 0.329 0.000 0.763 174 L CB -0.905 41.255 42.059 0.169 0.000 0.890 174 L HN 0.272 nan 8.230 nan 0.000 0.434 175 A N -0.690 122.292 122.820 0.270 0.000 1.865 175 A HA -0.299 4.022 4.320 0.001 0.000 0.217 175 A C 2.226 179.980 177.584 0.283 0.000 1.191 175 A CA 2.058 54.256 52.037 0.267 0.000 0.623 175 A CB -0.630 18.473 19.000 0.172 0.000 0.826 175 A HN 0.412 nan 8.150 nan 0.000 0.444 176 Q N -0.285 119.644 119.800 0.216 0.000 2.020 176 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 176 Q C 2.211 178.338 176.000 0.211 0.000 0.982 176 Q CA 2.343 58.252 55.803 0.176 0.000 0.838 176 Q CB -0.899 27.910 28.738 0.119 0.000 0.899 176 Q HN 0.564 nan 8.270 nan 0.000 0.423 177 A N 0.660 123.633 122.820 0.254 0.000 1.896 177 A HA -0.254 4.067 4.320 0.001 0.000 0.220 177 A C 2.049 179.703 177.584 0.116 0.000 1.206 177 A CA 1.932 54.120 52.037 0.252 0.000 0.647 177 A CB -1.712 17.509 19.000 0.369 0.000 0.828 177 A HN 0.804 nan 8.150 nan 0.000 0.455 178 W N 0.777 122.020 121.300 -0.095 0.000 2.358 178 W HA -0.174 4.487 4.660 0.001 0.000 0.303 178 W C 2.092 178.535 176.519 -0.126 0.000 1.208 178 W CA 2.185 59.330 57.345 -0.332 0.000 1.274 178 W CB -0.255 29.078 29.460 -0.210 0.000 1.138 178 W HN 0.441 nan 8.180 nan 0.000 0.515 179 K N -0.008 120.396 120.400 0.006 0.000 1.973 179 K HA -0.307 4.013 4.320 0.001 0.000 0.212 179 K C 2.253 178.793 176.600 -0.100 0.000 1.047 179 K CA 1.916 58.165 56.287 -0.064 0.000 0.937 179 K CB -1.414 31.142 32.500 0.093 0.000 0.721 179 K HN 0.157 nan 8.250 nan 0.000 0.440 180 Y N 0.708 120.939 120.300 -0.114 0.000 2.173 180 Y HA -0.353 4.198 4.550 0.001 0.000 0.282 180 Y C 1.962 177.758 175.900 -0.173 0.000 1.192 180 Y CA 1.549 59.587 58.100 -0.103 0.000 1.176 180 Y CB -0.097 38.340 38.460 -0.037 0.000 0.969 180 Y HN 0.297 nan 8.280 nan 0.000 0.519 181 A N -0.467 122.159 122.820 -0.323 0.000 2.014 181 A HA -0.170 4.151 4.320 0.001 0.000 0.218 181 A C 1.920 179.196 177.584 -0.513 0.000 1.163 181 A CA 1.361 53.121 52.037 -0.462 0.000 0.652 181 A CB -0.370 18.341 19.000 -0.482 0.000 0.808 181 A HN 0.493 nan 8.150 nan 0.000 0.449 182 Q N -0.139 119.317 119.800 -0.574 0.000 2.311 182 Q HA -0.086 4.254 4.340 0.001 0.000 0.203 182 Q C 1.910 177.735 176.000 -0.293 0.000 0.954 182 Q CA 1.161 56.670 55.803 -0.488 0.000 0.885 182 Q CB -0.394 28.040 28.738 -0.507 0.000 0.963 182 Q HN 0.819 nan 8.270 nan 0.000 0.471 183 Q N 0.001 119.642 119.800 -0.265 0.000 2.046 183 Q HA -0.001 4.339 4.340 0.001 0.000 0.200 183 Q C 0.723 176.600 176.000 -0.206 0.000 0.975 183 Q CA 1.001 56.694 55.803 -0.183 0.000 0.836 183 Q CB -0.151 28.519 28.738 -0.113 0.000 0.896 183 Q HN 0.282 nan 8.270 nan 0.000 0.428 184 G N -0.083 108.538 108.800 -0.298 0.000 2.370 184 G HA2 0.461 4.421 3.960 0.001 0.000 0.272 184 G HA3 0.461 4.421 3.960 0.001 0.000 0.272 184 G C -0.000 174.792 174.900 -0.179 0.000 1.208 184 G CA 0.312 45.268 45.100 -0.240 0.000 0.856 184 G HN 0.387 nan 8.290 nan 0.000 0.500 185 G N 2.470 111.197 108.800 -0.122 0.000 2.566 185 G HA2 -0.060 3.900 3.960 0.001 0.000 0.599 185 G HA3 -0.060 3.900 3.960 0.001 0.000 0.599 185 G C 1.020 175.876 174.900 -0.074 0.000 1.292 185 G CA 0.418 45.465 45.100 -0.089 0.000 0.922 185 G HN 1.551 nan 8.290 nan 0.000 0.514 186 R N -0.133 120.333 120.500 -0.055 0.000 2.462 186 R HA -0.016 4.324 4.340 0.001 0.000 0.270 186 R C 1.713 177.988 176.300 -0.042 0.000 1.172 186 R CA 2.416 58.492 56.100 -0.041 0.000 1.044 186 R CB -1.475 28.803 30.300 -0.036 0.000 0.849 186 R HN 2.570 nan 8.270 nan 0.000 0.513 191 R N 0.845 121.367 120.500 0.037 0.000 2.570 191 R HA 0.450 4.790 4.340 0.001 0.000 0.277 191 R C 0.187 176.548 176.300 0.102 0.000 1.039 191 R CA 0.693 56.860 56.100 0.112 0.000 1.065 191 R CB 0.797 31.165 30.300 0.113 0.000 0.964 191 R HN 0.882 nan 8.270 nan 0.000 0.428 192 V N 2.434 122.464 119.914 0.193 0.000 3.074 192 V HA 0.648 4.768 4.120 0.001 0.000 0.314 192 V C -0.482 175.763 176.094 0.252 0.000 1.117 192 V CA -1.114 61.284 62.300 0.163 0.000 1.014 192 V CB 1.896 33.765 31.823 0.078 0.000 1.057 192 V HN 0.812 nan 8.190 nan 0.000 0.438 193 I N 1.792 122.432 120.570 0.116 0.000 2.474 193 I HA 0.706 4.876 4.170 0.001 0.000 0.294 193 I C -1.180 174.917 176.117 -0.034 0.000 1.005 193 I CA -0.932 60.296 61.300 -0.120 0.000 1.113 193 I CB 2.018 39.876 38.000 -0.236 0.000 1.289 193 I HN 0.612 nan 8.210 nan 0.000 0.436 194 V N 6.959 126.831 119.914 -0.070 0.000 2.350 194 V HA 0.412 4.533 4.120 0.001 0.000 0.285 194 V C -0.461 175.611 176.094 -0.036 0.000 1.014 194 V CA -0.556 61.751 62.300 0.013 0.000 0.831 194 V CB 1.335 33.194 31.823 0.060 0.000 1.000 194 V HN 0.701 nan 8.190 nan 0.000 0.433 195 E N 2.640 122.832 120.200 -0.014 0.000 2.207 195 E HA 0.607 4.957 4.350 0.001 0.000 0.270 195 E C 0.354 176.944 176.600 -0.018 0.000 0.927 195 E CA -0.657 55.751 56.400 0.014 0.000 0.799 195 E CB 2.242 31.974 29.700 0.055 0.000 1.172 195 E HN 0.786 nan 8.360 nan 0.000 0.404 196 G N 0.789 109.588 108.800 -0.001 0.000 2.527 196 G HA2 0.217 4.177 3.960 0.001 0.000 0.248 196 G HA3 0.217 4.177 3.960 0.001 0.000 0.248 196 G C -0.137 174.759 174.900 -0.007 0.000 1.231 196 G CA -0.495 44.587 45.100 -0.030 0.000 0.838 196 G HN 0.294 nan 8.290 nan 0.000 0.570 197 V N 2.005 121.895 119.914 -0.042 0.000 2.470 197 V HA 0.089 4.209 4.120 0.001 0.000 0.276 197 V C 0.485 176.587 176.094 0.013 0.000 1.040 197 V CA -0.314 61.979 62.300 -0.012 0.000 1.008 197 V CB 1.057 32.866 31.823 -0.022 0.000 0.990 197 V HN 0.447 nan 8.190 nan 0.000 0.477 198 V N 5.676 125.593 119.914 0.004 0.000 2.498 198 V HA 0.271 4.392 4.120 0.001 0.000 0.279 198 V C 0.282 176.333 176.094 -0.072 0.000 1.048 198 V CA -0.710 61.589 62.300 -0.002 0.000 0.967 198 V CB 1.365 33.190 31.823 0.003 0.000 0.988 198 V HN 0.886 nan 8.190 nan 0.000 0.473 199 K N 6.268 126.630 120.400 -0.064 0.000 2.257 199 K HA 0.425 4.746 4.320 0.001 0.000 0.270 199 K C -0.636 175.892 176.600 -0.120 0.000 1.098 199 K CA -0.336 55.846 56.287 -0.174 0.000 0.943 199 K CB 0.068 32.496 32.500 -0.119 0.000 1.316 199 K HN 0.524 nan 8.250 nan 0.000 0.447 200 F N 0.639 120.491 119.950 -0.162 0.000 2.440 200 F HA 0.489 5.016 4.527 0.001 0.000 0.328 200 F C 0.554 176.299 175.800 -0.091 0.000 1.070 200 F CA -0.995 56.919 58.000 -0.143 0.000 1.011 200 F CB 0.917 39.807 39.000 -0.183 0.000 1.226 200 F HN 0.267 nan 8.300 nan 0.000 0.491 201 D N 0.860 121.324 120.400 0.107 0.000 2.137 201 D HA 0.039 4.679 4.640 0.001 0.000 0.202 201 D C -0.053 176.496 176.300 0.415 0.000 0.970 201 D CA 1.863 55.951 54.000 0.146 0.000 0.837 201 D CB -0.028 40.855 40.800 0.138 0.000 0.981 201 D HN 0.488 nan 8.370 nan 0.000 0.475 202 F N -0.739 119.498 119.950 0.478 0.000 2.741 202 F HA 0.420 4.947 4.527 0.001 0.000 0.311 202 F C -1.207 174.711 175.800 0.196 0.000 1.149 202 F CA -1.439 56.830 58.000 0.449 0.000 0.930 202 F CB 1.065 40.220 39.000 0.259 0.000 1.312 202 F HN -0.267 nan 8.300 nan 0.000 0.450 203 E N 2.229 122.487 120.200 0.098 0.000 2.244 203 E HA 0.814 5.165 4.350 0.001 0.000 0.266 203 E C -1.125 175.358 176.600 -0.195 0.000 0.914 203 E CA -0.992 55.256 56.400 -0.254 0.000 0.794 203 E CB 3.147 32.579 29.700 -0.446 0.000 1.210 203 E HN 0.904 nan 8.360 nan 0.000 0.414 204 I N -2.091 118.396 120.570 -0.139 0.000 3.074 204 I HA 0.558 4.729 4.170 0.001 0.000 0.310 204 I C -1.074 175.032 176.117 -0.019 0.000 1.153 204 I CA -0.965 60.302 61.300 -0.055 0.000 0.993 204 I CB 2.713 40.724 38.000 0.018 0.000 1.237 204 I HN 0.374 nan 8.210 nan 0.000 0.443 205 T N 4.515 119.036 114.554 -0.054 0.000 2.791 205 T HA 0.481 4.831 4.350 0.001 0.000 0.288 205 T C -0.712 173.895 174.700 -0.154 0.000 0.999 205 T CA -0.213 61.751 62.100 -0.226 0.000 0.952 205 T CB 1.152 69.732 68.868 -0.480 0.000 0.938 205 T HN 0.466 nan 8.240 nan 0.000 0.444 206 L N 5.625 126.782 121.223 -0.110 0.000 2.272 206 L HA 0.484 4.825 4.340 0.001 0.000 0.284 206 L C -0.715 176.162 176.870 0.013 0.000 1.045 206 L CA -0.507 54.318 54.840 -0.025 0.000 0.842 206 L CB 0.016 42.077 42.059 0.003 0.000 1.224 206 L HN 0.582 nan 8.230 nan 0.000 0.430 207 L N 5.252 126.478 121.223 0.004 0.000 2.385 207 L HA 0.332 4.672 4.340 0.001 0.000 0.281 207 L C 0.163 177.090 176.870 0.094 0.000 1.106 207 L CA 0.157 55.005 54.840 0.013 0.000 0.856 207 L CB 0.055 42.081 42.059 -0.056 0.000 1.186 207 L HN 0.561 nan 8.230 nan 0.000 0.453 208 T N 2.692 117.322 114.554 0.126 0.000 2.792 208 T HA 0.497 4.847 4.350 0.001 0.000 0.280 208 T C -0.095 174.674 174.700 0.116 0.000 0.990 208 T CA -0.524 61.634 62.100 0.096 0.000 0.960 208 T CB 1.836 70.777 68.868 0.122 0.000 0.939 208 T HN 0.164 nan 8.240 nan 0.000 0.439 209 V N 2.777 122.703 119.914 0.020 0.000 2.370 209 V HA 0.528 4.649 4.120 0.001 0.000 0.283 209 V C 0.369 176.507 176.094 0.074 0.000 1.023 209 V CA -0.756 61.601 62.300 0.094 0.000 0.857 209 V CB 1.499 33.338 31.823 0.026 0.000 0.985 209 V HN 0.901 nan 8.190 nan 0.000 0.443 210 S N 3.837 119.644 115.700 0.178 0.000 2.422 210 S HA 0.816 5.287 4.470 0.001 0.000 0.308 210 S C -0.039 174.641 174.600 0.133 0.000 1.097 210 S CA 0.148 58.442 58.200 0.157 0.000 1.099 210 S CB 0.558 63.898 63.200 0.233 0.000 0.976 210 S HN 1.142 nan 8.310 nan 0.000 0.471 211 A N 3.728 126.505 122.820 -0.071 0.000 2.524 211 A HA 0.680 5.001 4.320 0.001 0.000 0.286 211 A C 0.919 178.082 177.584 -0.702 0.000 1.203 211 A CA -0.520 51.213 52.037 -0.506 0.000 0.736 211 A CB 0.493 19.332 19.000 -0.268 0.000 1.322 211 A HN 0.905 nan 8.150 nan 0.000 0.424 212 V N 0.544 119.914 119.914 -0.907 0.000 2.469 212 V HA -0.143 3.977 4.120 0.001 0.000 0.251 212 V C 1.254 177.267 176.094 -0.135 0.000 1.064 212 V CA 2.941 64.980 62.300 -0.435 0.000 1.066 212 V CB -0.627 31.053 31.823 -0.239 0.000 0.667 212 V HN 0.922 nan 8.190 nan 0.000 0.461 213 D N -1.514 118.828 120.400 -0.098 0.000 2.427 213 D HA 0.400 5.041 4.640 0.001 0.000 0.224 213 D C 0.704 177.003 176.300 -0.000 0.000 1.157 213 D CA 0.766 54.766 54.000 -0.001 0.000 0.828 213 D CB 0.165 40.992 40.800 0.044 0.000 0.974 213 D HN 0.656 nan 8.370 nan 0.000 0.498 214 G N -0.821 107.950 108.800 -0.047 0.000 2.466 214 G HA2 -0.076 3.885 3.960 0.001 0.000 0.316 214 G HA3 -0.076 3.885 3.960 0.001 0.000 0.316 214 G C -1.250 173.529 174.900 -0.201 0.000 1.270 214 G CA -0.446 44.567 45.100 -0.145 0.000 0.982 214 G HN 0.250 nan 8.290 nan 0.000 0.506 215 V N 2.463 122.162 119.914 -0.358 0.000 2.370 215 V HA 0.569 4.689 4.120 0.001 0.000 0.279 215 V C 0.190 175.801 176.094 -0.804 0.000 1.029 215 V CA -0.493 61.542 62.300 -0.441 0.000 0.870 215 V CB 1.043 32.629 31.823 -0.396 0.000 0.984 215 V HN 0.720 nan 8.190 nan 0.000 0.451 216 H N 4.158 122.894 119.070 -0.557 0.000 2.621 216 H HA 0.587 5.144 4.556 0.001 0.000 0.360 216 H C -1.336 173.592 175.328 -0.668 0.000 1.163 216 H CA -0.453 55.281 56.048 -0.523 0.000 1.194 216 H CB 2.250 31.869 29.762 -0.238 0.000 1.649 216 H HN 0.477 nan 8.280 nan 0.000 0.532 217 F N 0.174 120.176 119.950 0.087 0.000 2.520 217 F HA 0.295 4.823 4.527 0.001 0.000 0.322 217 F C 0.223 176.034 175.800 0.018 0.000 1.103 217 F CA -0.735 57.286 58.000 0.034 0.000 0.926 217 F CB 1.247 40.249 39.000 0.003 0.000 1.154 217 F HN 0.339 nan 8.300 nan 0.000 0.453 218 C N 1.870 121.272 119.300 0.169 0.000 2.443 218 C HA 0.727 5.187 4.460 0.001 0.000 0.369 218 C C 0.830 175.866 174.990 0.076 0.000 1.241 218 C CA -0.768 58.293 59.018 0.072 0.000 2.413 218 C CB 0.646 28.391 27.740 0.009 0.000 2.451 218 C HN 0.946 nan 8.230 nan 0.000 0.595 219 A N 3.779 126.622 122.820 0.037 0.000 2.520 219 A HA 0.402 4.722 4.320 0.001 0.000 0.235 219 A C -2.111 175.482 177.584 0.014 0.000 1.065 219 A CA -0.497 51.558 52.037 0.030 0.000 0.764 219 A CB -0.577 18.436 19.000 0.023 0.000 1.002 219 A HN 0.740 nan 8.150 nan 0.000 0.502 220 P HA 0.154 nan 4.420 nan 0.000 0.264 220 P C -0.713 176.566 177.300 -0.035 0.000 1.183 220 P CA 0.187 63.286 63.100 -0.002 0.000 0.763 220 P CB 0.397 32.114 31.700 0.029 0.000 0.807 221 V N 3.696 123.559 119.914 -0.085 0.000 2.384 221 V HA 0.533 4.654 4.120 0.001 0.000 0.287 221 V C 0.978 176.903 176.094 -0.282 0.000 1.020 221 V CA -0.307 61.885 62.300 -0.179 0.000 0.850 221 V CB 1.388 33.106 31.823 -0.174 0.000 0.987 221 V HN 0.734 nan 8.190 nan 0.000 0.436 222 G N 3.263 111.655 108.800 -0.681 0.000 2.451 222 G HA2 0.709 4.669 3.960 0.001 0.000 0.303 222 G HA3 0.709 4.669 3.960 0.001 0.000 0.303 222 G C -0.856 173.117 174.900 -1.546 0.000 1.166 222 G CA -0.310 44.181 45.100 -1.015 0.000 0.884 222 G HN 1.069 nan 8.290 nan 0.000 0.514 223 H N -1.990 116.421 119.070 -1.099 0.000 3.042 223 H HA 0.679 5.236 4.556 0.001 0.000 0.346 223 H C -0.901 174.428 175.328 0.001 0.000 1.294 223 H CA -1.111 54.548 56.048 -0.649 0.000 1.141 223 H CB 1.515 31.128 29.762 -0.249 0.000 1.872 223 H HN 0.579 nan 8.280 nan 0.000 0.541 224 R N 1.977 122.717 120.500 0.400 0.000 2.393 224 R HA 0.296 4.637 4.340 0.001 0.000 0.315 224 R C -1.101 175.434 176.300 0.391 0.000 0.952 224 R CA -0.811 55.550 56.100 0.435 0.000 0.842 224 R CB 1.082 31.669 30.300 0.477 0.000 1.163 224 R HN 0.664 nan 8.270 nan 0.000 0.450 225 Q N 2.513 122.518 119.800 0.342 0.000 2.245 225 Q HA 0.289 4.629 4.340 0.001 0.000 0.256 225 Q C -0.966 175.155 176.000 0.202 0.000 0.942 225 Q CA -0.306 55.673 55.803 0.294 0.000 0.896 225 Q CB 2.285 31.209 28.738 0.311 0.000 1.272 225 Q HN 0.625 nan 8.270 nan 0.000 0.442 226 E N 1.992 122.288 120.200 0.159 0.000 2.334 226 E HA 0.088 4.438 4.350 0.001 0.000 0.280 226 E C -1.341 175.317 176.600 0.097 0.000 0.899 226 E CA -0.241 56.225 56.400 0.111 0.000 0.813 226 E CB 0.755 30.506 29.700 0.086 0.000 1.318 226 E HN 0.556 nan 8.360 nan 0.000 0.399 227 D N 3.125 123.583 120.400 0.096 0.000 2.697 227 D HA -0.222 4.418 4.640 0.001 0.000 0.238 227 D C 0.792 177.156 176.300 0.105 0.000 1.152 227 D CA 1.504 55.561 54.000 0.095 0.000 0.666 227 D CB -1.499 39.343 40.800 0.070 0.000 1.037 227 D HN 1.006 nan 8.370 nan 0.000 0.423 228 G N -0.642 108.232 108.800 0.124 0.000 2.234 228 G HA2 -0.288 3.673 3.960 0.001 0.000 0.260 228 G HA3 -0.288 3.673 3.960 0.001 0.000 0.260 228 G C -0.160 174.807 174.900 0.111 0.000 0.987 228 G CA 0.525 45.695 45.100 0.117 0.000 0.625 228 G HN 0.534 nan 8.290 nan 0.000 0.532 229 D N -0.473 119.995 120.400 0.113 0.000 2.498 229 D HA 0.498 5.139 4.640 0.001 0.000 0.247 229 D C 0.163 176.554 176.300 0.151 0.000 1.070 229 D CA -0.501 53.565 54.000 0.110 0.000 0.842 229 D CB 1.304 42.135 40.800 0.052 0.000 1.361 229 D HN 0.324 nan 8.370 nan 0.000 0.484 230 Y N 1.627 121.976 120.300 0.083 0.000 2.411 230 Y HA 0.241 4.791 4.550 0.001 0.000 0.333 230 Y C 0.692 176.665 175.900 0.121 0.000 1.186 230 Y CA 0.041 58.208 58.100 0.113 0.000 1.381 230 Y CB 0.855 39.345 38.460 0.049 0.000 1.273 230 Y HN 0.159 nan 8.280 nan 0.000 0.546 231 R N 2.314 122.787 120.500 -0.046 0.000 2.194 231 R HA 0.264 4.605 4.340 0.001 0.000 0.194 231 R C -0.538 175.713 176.300 -0.082 0.000 0.985 231 R CA 0.311 56.321 56.100 -0.149 0.000 1.104 231 R CB -0.053 30.268 30.300 0.035 0.000 1.092 231 R HN 0.834 nan 8.270 nan 0.000 0.555 232 E N -0.084 120.279 120.200 0.273 0.000 2.367 232 E HA 0.408 4.759 4.350 0.001 0.000 0.273 232 E C -1.177 175.808 176.600 0.641 0.000 0.903 232 E CA -0.538 56.131 56.400 0.448 0.000 0.764 232 E CB 2.464 32.439 29.700 0.459 0.000 1.252 232 E HN 0.075 nan 8.360 nan 0.000 0.446 233 S N 0.339 116.374 115.700 0.558 0.000 2.569 233 S HA 0.872 5.342 4.470 0.001 0.000 0.280 233 S C -1.591 173.185 174.600 0.292 0.000 1.111 233 S CA -1.056 57.233 58.200 0.148 0.000 0.887 233 S CB 0.956 64.116 63.200 -0.067 0.000 1.095 233 S HN 0.649 nan 8.310 nan 0.000 0.476 234 W N 0.096 121.471 121.300 0.125 0.000 3.074 234 W HA 0.808 5.469 4.660 0.001 0.000 0.332 234 W C -1.438 175.113 176.519 0.055 0.000 1.253 234 W CA -0.759 56.636 57.345 0.083 0.000 1.180 234 W CB 1.037 30.536 29.460 0.065 0.000 1.445 234 W HN 0.930 nan 8.180 nan 0.000 0.573 235 Q N 1.924 121.881 119.800 0.261 0.000 2.386 235 Q HA 0.438 4.779 4.340 0.001 0.000 0.274 235 Q C -2.909 173.185 176.000 0.157 0.000 1.011 235 Q CA -1.908 53.980 55.803 0.143 0.000 0.867 235 Q CB 3.528 32.298 28.738 0.053 0.000 1.409 235 Q HN 0.251 nan 8.270 nan 0.000 0.395 236 P HA 0.131 nan 4.420 nan 0.000 0.281 236 P C -1.416 175.980 177.300 0.160 0.000 1.249 236 P CA -0.414 62.747 63.100 0.102 0.000 0.810 236 P CB 0.932 32.672 31.700 0.066 0.000 1.008 237 Q N 1.626 121.495 119.800 0.116 0.000 2.274 237 Q HA 0.138 4.479 4.340 0.001 0.000 0.256 237 Q C -0.349 175.663 176.000 0.019 0.000 0.927 237 Q CA -0.022 55.853 55.803 0.119 0.000 0.939 237 Q CB 0.405 29.166 28.738 0.039 0.000 1.201 237 Q HN 0.251 nan 8.270 nan 0.000 0.426 238 Q N 4.055 123.830 119.800 -0.042 0.000 2.337 238 Q HA 0.284 4.625 4.340 0.001 0.000 0.270 238 Q C -0.478 175.516 176.000 -0.009 0.000 1.002 238 Q CA 0.634 56.419 55.803 -0.031 0.000 0.888 238 Q CB 0.785 29.495 28.738 -0.047 0.000 1.222 238 Q HN 0.714 nan 8.270 nan 0.000 0.400 239 M N 0.474 120.137 119.600 0.106 0.000 2.520 239 M HA 0.237 4.718 4.480 0.001 0.000 0.283 239 M C -0.232 176.147 176.300 0.131 0.000 1.237 239 M CA -0.859 54.576 55.300 0.226 0.000 0.885 239 M CB 2.279 35.019 32.600 0.232 0.000 1.727 239 M HN 0.636 nan 8.290 nan 0.000 0.468 240 S N 0.336 116.114 115.700 0.131 0.000 2.584 240 S HA 0.304 4.775 4.470 0.001 0.000 0.270 240 S C -2.175 172.454 174.600 0.048 0.000 1.346 240 S CA -0.803 57.443 58.200 0.076 0.000 1.018 240 S CB 0.236 63.476 63.200 0.067 0.000 0.899 240 S HN 0.467 nan 8.310 nan 0.000 0.542 241 P HA -0.098 nan 4.420 nan 0.000 0.215 241 P C 1.671 178.971 177.300 -0.000 0.000 1.153 241 P CA 0.566 63.673 63.100 0.011 0.000 0.853 241 P CB -0.078 31.628 31.700 0.010 0.000 0.788 242 L N -0.427 120.800 121.223 0.007 0.000 2.046 242 L HA -0.077 4.264 4.340 0.001 0.000 0.208 242 L C 2.226 179.091 176.870 -0.008 0.000 1.077 242 L CA 2.063 56.902 54.840 -0.002 0.000 0.747 242 L CB -1.504 40.558 42.059 0.006 0.000 0.896 242 L HN -0.122 nan 8.230 nan 0.000 0.432 243 A N -0.711 122.114 122.820 0.007 0.000 1.902 243 A HA -0.189 4.132 4.320 0.001 0.000 0.217 243 A C 2.242 179.813 177.584 -0.021 0.000 1.181 243 A CA 1.828 53.866 52.037 0.001 0.000 0.623 243 A CB -1.012 18.006 19.000 0.029 0.000 0.818 243 A HN 0.472 nan 8.150 nan 0.000 0.443 244 L N 0.446 121.659 121.223 -0.018 0.000 2.012 244 L HA -0.201 4.139 4.340 0.001 0.000 0.210 244 L C 2.448 179.241 176.870 -0.127 0.000 1.073 244 L CA 2.812 57.613 54.840 -0.064 0.000 0.748 244 L CB -0.609 41.422 42.059 -0.047 0.000 0.891 244 L HN 0.666 nan 8.230 nan 0.000 0.431 245 E N -0.564 119.579 120.200 -0.095 0.000 2.077 245 E HA -0.279 4.072 4.350 0.001 0.000 0.193 245 E C 2.256 178.786 176.600 -0.116 0.000 0.989 245 E CA 1.323 57.655 56.400 -0.114 0.000 0.800 245 E CB -0.195 29.466 29.700 -0.066 0.000 0.746 245 E HN 0.522 nan 8.360 nan 0.000 0.452 246 R N 0.149 120.602 120.500 -0.078 0.000 2.115 246 R HA -0.024 4.316 4.340 0.001 0.000 0.230 246 R C 2.462 178.713 176.300 -0.081 0.000 1.111 246 R CA 1.029 57.091 56.100 -0.063 0.000 0.976 246 R CB -0.251 30.027 30.300 -0.036 0.000 0.870 246 R HN 0.243 nan 8.270 nan 0.000 0.445 247 A N 1.130 123.889 122.820 -0.103 0.000 1.898 247 A HA -0.192 4.129 4.320 0.001 0.000 0.216 247 A C 2.014 179.486 177.584 -0.187 0.000 1.181 247 A CA 1.103 53.074 52.037 -0.111 0.000 0.620 247 A CB -0.288 18.648 19.000 -0.107 0.000 0.819 247 A HN 0.297 nan 8.150 nan 0.000 0.442 248 Q N -0.353 119.240 119.800 -0.346 0.000 2.079 248 Q HA -0.200 4.140 4.340 0.001 0.000 0.200 248 Q C 1.937 177.787 176.000 -0.249 0.000 0.974 248 Q CA 1.658 57.065 55.803 -0.660 0.000 0.840 248 Q CB -0.219 27.859 28.738 -1.101 0.000 0.898 248 Q HN 0.810 nan 8.270 nan 0.000 0.430 249 E N 0.704 120.818 120.200 -0.143 0.000 2.077 249 E HA -0.177 4.174 4.350 0.001 0.000 0.193 249 E C 1.957 178.536 176.600 -0.035 0.000 0.989 249 E CA 0.989 57.359 56.400 -0.050 0.000 0.800 249 E CB -0.173 29.500 29.700 -0.045 0.000 0.746 249 E HN 0.348 nan 8.360 nan 0.000 0.452 250 I N 1.482 122.022 120.570 -0.049 0.000 2.142 250 I HA -0.289 3.882 4.170 0.001 0.000 0.240 250 I C 2.638 178.731 176.117 -0.041 0.000 1.078 250 I CA 1.073 62.344 61.300 -0.048 0.000 1.343 250 I CB -0.405 37.585 38.000 -0.015 0.000 1.046 250 I HN 0.104 nan 8.210 nan 0.000 0.405 251 A N 0.805 123.635 122.820 0.016 0.000 1.883 251 A HA -0.282 4.039 4.320 0.001 0.000 0.217 251 A C 2.435 180.053 177.584 0.058 0.000 1.186 251 A CA 2.085 54.166 52.037 0.075 0.000 0.624 251 A CB -0.761 18.347 19.000 0.180 0.000 0.822 251 A HN 0.382 nan 8.150 nan 0.000 0.444 252 R N -0.196 120.394 120.500 0.150 0.000 2.080 252 R HA -0.202 4.139 4.340 0.001 0.000 0.236 252 R C 2.196 178.467 176.300 -0.048 0.000 1.137 252 R CA 2.126 58.274 56.100 0.080 0.000 0.943 252 R CB -0.326 30.073 30.300 0.164 0.000 0.846 252 R HN 0.511 nan 8.270 nan 0.000 0.431 253 K N -0.343 120.025 120.400 -0.054 0.000 2.044 253 K HA -0.144 4.176 4.320 0.001 0.000 0.210 253 K C 2.039 178.550 176.600 -0.149 0.000 1.049 253 K CA 1.832 58.062 56.287 -0.095 0.000 0.927 253 K CB -0.156 32.283 32.500 -0.101 0.000 0.713 253 K HN 0.055 nan 8.250 nan 0.000 0.443 254 V N 0.925 120.724 119.914 -0.191 0.000 2.307 254 V HA -0.237 3.884 4.120 0.001 0.000 0.245 254 V C 2.289 178.227 176.094 -0.260 0.000 1.045 254 V CA 1.917 64.072 62.300 -0.240 0.000 1.024 254 V CB -0.305 31.349 31.823 -0.282 0.000 0.651 254 V HN 0.317 nan 8.190 nan 0.000 0.449 255 V N -1.182 118.508 119.914 -0.375 0.000 2.332 255 V HA -0.253 3.867 4.120 0.001 0.000 0.248 255 V C 2.191 178.045 176.094 -0.401 0.000 1.055 255 V CA 2.148 64.015 62.300 -0.721 0.000 1.038 255 V CB -0.889 30.290 31.823 -1.073 0.000 0.651 255 V HN 0.461 nan 8.190 nan 0.000 0.450 256 L N 0.598 121.684 121.223 -0.228 0.000 2.046 256 L HA -0.047 4.293 4.340 0.001 0.000 0.208 256 L C 3.089 179.908 176.870 -0.085 0.000 1.077 256 L CA 1.683 56.452 54.840 -0.118 0.000 0.747 256 L CB -0.983 41.027 42.059 -0.081 0.000 0.896 256 L HN 0.457 nan 8.230 nan 0.000 0.432 257 A N 0.146 122.905 122.820 -0.101 0.000 1.902 257 A HA -0.157 4.164 4.320 0.001 0.000 0.217 257 A C 2.259 179.819 177.584 -0.040 0.000 1.181 257 A CA 1.364 53.358 52.037 -0.071 0.000 0.623 257 A CB -0.648 18.297 19.000 -0.092 0.000 0.818 257 A HN 0.349 nan 8.150 nan 0.000 0.443 258 L N -1.228 119.973 121.223 -0.037 0.000 2.093 258 L HA 0.110 4.450 4.340 0.001 0.000 0.208 258 L C 1.403 178.327 176.870 0.090 0.000 1.085 258 L CA 0.667 55.540 54.840 0.056 0.000 0.755 258 L CB -0.955 41.204 42.059 0.166 0.000 0.904 258 L HN 0.678 nan 8.230 nan 0.000 0.435 259 G N -0.995 107.845 108.800 0.066 0.000 2.716 259 G HA2 0.237 4.197 3.960 0.001 0.000 0.686 259 G HA3 0.237 4.197 3.960 0.001 0.000 0.686 259 G C 0.064 175.068 174.900 0.174 0.000 1.337 259 G CA -0.448 44.699 45.100 0.078 0.000 0.829 259 G HN 0.797 nan 8.290 nan 0.000 0.599 260 G N -0.359 108.495 108.800 0.090 0.000 2.746 260 G HA2 0.300 4.261 3.960 0.001 0.000 0.685 260 G HA3 0.300 4.261 3.960 0.001 0.000 0.685 260 G C -0.442 174.618 174.900 0.267 0.000 1.350 260 G CA 0.105 45.238 45.100 0.055 0.000 0.837 260 G HN 1.844 nan 8.290 nan 0.000 0.564 261 Y N 0.571 120.986 120.300 0.191 0.000 2.310 261 Y HA 0.676 5.227 4.550 0.001 0.000 0.326 261 Y C 1.223 177.248 175.900 0.210 0.000 1.151 261 Y CA -0.141 58.080 58.100 0.202 0.000 1.195 261 Y CB 1.371 39.916 38.460 0.141 0.000 1.210 261 Y HN 1.760 nan 8.280 nan 0.000 0.483 262 G N 1.202 110.255 108.800 0.422 0.000 2.337 262 G HA2 0.279 4.239 3.960 0.001 0.000 0.298 262 G HA3 0.279 4.239 3.960 0.001 0.000 0.298 262 G C -2.409 172.741 174.900 0.415 0.000 1.335 262 G CA -1.151 44.147 45.100 0.329 0.000 0.875 262 G HN 0.667 nan 8.290 nan 0.000 0.579 263 L N -0.300 121.201 121.223 0.462 0.000 2.309 263 L HA 0.903 5.243 4.340 0.001 0.000 0.282 263 L C -1.160 175.722 176.870 0.021 0.000 1.036 263 L CA -0.865 54.112 54.840 0.230 0.000 0.806 263 L CB 0.848 42.943 42.059 0.060 0.000 1.220 263 L HN 0.419 nan 8.230 nan 0.000 0.429 264 F N 1.979 121.933 119.950 0.007 0.000 2.563 264 F HA 0.609 5.136 4.527 0.001 0.000 0.316 264 F C 0.677 176.459 175.800 -0.029 0.000 1.076 264 F CA -0.923 57.077 58.000 -0.000 0.000 0.921 264 F CB 2.073 41.097 39.000 0.041 0.000 1.209 264 F HN 0.450 nan 8.300 nan 0.000 0.462 265 G N 1.829 110.715 108.800 0.144 0.000 2.655 265 G HA2 0.506 4.466 3.960 0.001 0.000 0.334 265 G HA3 0.506 4.466 3.960 0.001 0.000 0.334 265 G C -1.199 173.683 174.900 -0.030 0.000 1.099 265 G CA -0.482 44.612 45.100 -0.011 0.000 1.075 265 G HN 0.438 nan 8.290 nan 0.000 0.463 266 V N 2.990 122.898 119.914 -0.011 0.000 2.389 266 V HA 0.155 4.276 4.120 0.001 0.000 0.264 266 V C 0.315 176.321 176.094 -0.147 0.000 1.049 266 V CA -0.456 61.852 62.300 0.014 0.000 0.932 266 V CB 0.602 32.489 31.823 0.107 0.000 1.011 266 V HN 0.681 nan 8.190 nan 0.000 0.475 267 E N 5.963 126.007 120.200 -0.261 0.000 2.194 267 E HA 0.578 4.929 4.350 0.001 0.000 0.284 267 E C -0.918 175.369 176.600 -0.521 0.000 1.035 267 E CA -0.272 55.896 56.400 -0.386 0.000 0.836 267 E CB 1.282 30.742 29.700 -0.399 0.000 1.070 267 E HN 0.540 nan 8.360 nan 0.000 0.401 268 L N 2.719 123.677 121.223 -0.443 0.000 2.371 268 L HA 0.540 4.880 4.340 0.001 0.000 0.262 268 L C -0.891 175.690 176.870 -0.482 0.000 1.006 268 L CA -1.079 53.489 54.840 -0.452 0.000 0.818 268 L CB 1.228 43.170 42.059 -0.195 0.000 1.354 268 L HN 0.400 nan 8.230 nan 0.000 0.415 269 F N 1.228 121.005 119.950 -0.289 0.000 2.458 269 F HA 0.569 5.097 4.527 0.001 0.000 0.336 269 F C 0.036 175.674 175.800 -0.271 0.000 1.114 269 F CA -1.097 56.654 58.000 -0.416 0.000 0.987 269 F CB 1.926 40.745 39.000 -0.302 0.000 1.130 269 F HN -0.077 nan 8.300 nan 0.000 0.458 270 V N 2.637 122.444 119.914 -0.179 0.000 2.417 270 V HA 0.328 4.449 4.120 0.001 0.000 0.291 270 V C -0.581 175.346 176.094 -0.278 0.000 1.024 270 V CA -0.721 61.374 62.300 -0.342 0.000 0.861 270 V CB 1.734 33.071 31.823 -0.811 0.000 0.985 270 V HN 0.910 nan 8.190 nan 0.000 0.436 271 C N 5.728 124.952 119.300 -0.127 0.000 2.816 271 C HA 0.689 5.150 4.460 0.001 0.000 0.255 271 C C 1.305 176.273 174.990 -0.036 0.000 1.141 271 C CA 0.424 59.413 59.018 -0.048 0.000 1.554 271 C CB -1.369 26.382 27.740 0.019 0.000 1.778 271 C HN 1.367 nan 8.230 nan 0.000 0.429 272 G N 5.138 113.918 108.800 -0.034 0.000 2.620 272 G HA2 -0.290 3.670 3.960 0.001 0.000 0.315 272 G HA3 -0.290 3.670 3.960 0.001 0.000 0.315 272 G C 0.595 175.505 174.900 0.018 0.000 1.179 272 G CA 0.962 46.077 45.100 0.025 0.000 0.971 272 G HN 0.564 nan 8.290 nan 0.000 0.544 273 D N 2.521 122.931 120.400 0.018 0.000 2.339 273 D HA 0.225 4.865 4.640 0.001 0.000 0.217 273 D C 0.934 177.235 176.300 0.001 0.000 1.050 273 D CA 0.604 54.613 54.000 0.015 0.000 0.856 273 D CB 0.323 41.133 40.800 0.017 0.000 0.922 273 D HN 0.643 nan 8.370 nan 0.000 0.518 274 E N 0.163 120.361 120.200 -0.004 0.000 2.242 274 E HA 0.467 4.818 4.350 0.001 0.000 0.275 274 E C -0.652 175.942 176.600 -0.011 0.000 1.002 274 E CA -0.616 55.784 56.400 0.000 0.000 0.841 274 E CB 2.627 32.336 29.700 0.015 0.000 1.109 274 E HN -0.241 nan 8.360 nan 0.000 0.394 275 V N 3.570 123.485 119.914 0.001 0.000 2.656 275 V HA 0.447 4.568 4.120 0.001 0.000 0.307 275 V C -0.606 175.510 176.094 0.038 0.000 1.051 275 V CA -0.722 61.576 62.300 -0.002 0.000 0.893 275 V CB 1.444 33.253 31.823 -0.023 0.000 0.999 275 V HN 0.512 nan 8.190 nan 0.000 0.426 276 I N 4.065 124.669 120.570 0.057 0.000 2.465 276 I HA 0.427 4.598 4.170 0.001 0.000 0.291 276 I C -0.554 175.570 176.117 0.012 0.000 1.014 276 I CA -0.351 61.009 61.300 0.101 0.000 1.093 276 I CB 1.885 40.008 38.000 0.206 0.000 1.267 276 I HN 0.588 nan 8.210 nan 0.000 0.431 277 F N 4.995 124.892 119.950 -0.088 0.000 2.443 277 F HA 0.312 4.839 4.527 0.001 0.000 0.353 277 F C 1.134 176.804 175.800 -0.217 0.000 1.101 277 F CA 0.658 58.563 58.000 -0.158 0.000 1.226 277 F CB 1.325 40.270 39.000 -0.092 0.000 1.140 277 F HN 0.564 nan 8.300 nan 0.000 0.557 278 S N 3.200 118.152 115.700 -1.246 0.000 2.694 278 S HA 0.243 4.714 4.470 0.001 0.000 0.225 278 S C -0.243 173.670 174.600 -1.144 0.000 1.012 278 S CA 0.522 58.105 58.200 -1.029 0.000 0.896 278 S CB -0.211 62.316 63.200 -1.122 0.000 0.838 278 S HN 0.855 nan 8.310 nan 0.000 0.604 279 E N -0.949 118.485 120.200 -1.277 0.000 2.415 279 E HA 0.630 4.981 4.350 0.001 0.000 0.271 279 E C -1.723 174.661 176.600 -0.361 0.000 1.094 279 E CA -0.995 54.987 56.400 -0.698 0.000 0.881 279 E CB 1.536 31.080 29.700 -0.261 0.000 1.581 279 E HN 0.184 nan 8.360 nan 0.000 0.460 280 V N 0.928 120.866 119.914 0.040 0.000 2.891 280 V HA 0.539 4.659 4.120 0.001 0.000 0.304 280 V C -1.552 174.635 176.094 0.155 0.000 1.171 280 V CA 0.052 62.448 62.300 0.160 0.000 0.943 280 V CB 2.197 34.228 31.823 0.347 0.000 1.037 280 V HN 0.900 nan 8.190 nan 0.000 0.427 281 S N 7.133 122.923 115.700 0.149 0.000 2.438 281 S HA 0.597 5.068 4.470 0.001 0.000 0.293 281 S C -2.415 172.212 174.600 0.044 0.000 1.141 281 S CA -1.440 56.814 58.200 0.090 0.000 1.080 281 S CB 1.520 64.775 63.200 0.092 0.000 0.978 281 S HN 0.737 nan 8.310 nan 0.000 0.479 282 P HA 0.220 nan 4.420 nan 0.000 0.220 282 P C -0.352 176.663 177.300 -0.475 0.000 1.778 282 P CA -0.160 62.737 63.100 -0.337 0.000 0.912 282 P CB -0.823 30.793 31.700 -0.141 0.000 1.861 283 R N -2.159 118.094 120.500 -0.412 0.000 3.086 283 R HA 0.392 4.733 4.340 0.001 0.000 0.286 283 R C -3.483 172.582 176.300 -0.392 0.000 0.958 283 R CA -1.872 53.924 56.100 -0.506 0.000 0.822 283 R CB -0.921 29.192 30.300 -0.311 0.000 1.382 283 R HN -0.279 nan 8.270 nan 0.000 0.519 284 P HA -0.025 nan 4.420 nan 0.000 0.265 284 P C -1.030 176.176 177.300 -0.156 0.000 1.187 284 P CA 0.317 63.221 63.100 -0.328 0.000 0.766 284 P CB 0.270 31.761 31.700 -0.348 0.000 0.820 285 H N 2.921 121.847 119.070 -0.239 0.000 2.472 285 H HA 0.077 4.634 4.556 0.001 0.000 0.338 285 H C 0.728 175.938 175.328 -0.196 0.000 1.133 285 H CA -0.433 55.495 56.048 -0.200 0.000 1.216 285 H CB 1.402 31.030 29.762 -0.224 0.000 1.497 285 H HN 0.407 nan 8.280 nan 0.000 0.500 286 D N 2.185 122.332 120.400 -0.422 0.000 2.133 286 D HA -0.234 4.407 4.640 0.001 0.000 0.195 286 D C 1.705 177.777 176.300 -0.380 0.000 0.997 286 D CA 2.093 55.963 54.000 -0.217 0.000 0.840 286 D CB -0.907 39.846 40.800 -0.078 0.000 0.947 286 D HN 0.643 nan 8.370 nan 0.000 0.452 287 T N -2.702 111.538 114.554 -0.523 0.000 2.929 287 T HA -0.025 4.325 4.350 0.001 0.000 0.271 287 T C 2.114 176.593 174.700 -0.369 0.000 1.085 287 T CA 1.243 62.850 62.100 -0.822 0.000 1.125 287 T CB -1.101 67.348 68.868 -0.698 0.000 0.874 287 T HN 0.295 nan 8.240 nan 0.000 0.494 288 G N 0.636 109.322 108.800 -0.190 0.000 2.776 288 G HA2 0.070 4.030 3.960 0.001 0.000 0.209 288 G HA3 0.070 4.030 3.960 0.001 0.000 0.209 288 G C 1.402 176.249 174.900 -0.087 0.000 1.145 288 G CA 0.124 45.127 45.100 -0.162 0.000 0.791 288 G HN 0.505 nan 8.290 nan 0.000 0.530 289 M N 0.103 119.715 119.600 0.020 0.000 2.446 289 M HA -0.044 4.437 4.480 0.001 0.000 0.263 289 M C 2.522 178.923 176.300 0.167 0.000 1.066 289 M CA 0.559 55.981 55.300 0.203 0.000 1.087 289 M CB -0.115 32.662 32.600 0.294 0.000 1.406 289 M HN 0.182 nan 8.290 nan 0.000 0.459 290 V N 0.808 120.780 119.914 0.097 0.000 2.594 290 V HA -0.235 3.885 4.120 0.001 0.000 0.253 290 V C 2.315 178.469 176.094 0.100 0.000 1.069 290 V CA 2.523 64.891 62.300 0.114 0.000 1.082 290 V CB -0.703 31.179 31.823 0.099 0.000 0.680 290 V HN 0.685 nan 8.190 nan 0.000 0.469 291 T N -2.185 112.401 114.554 0.054 0.000 3.098 291 T HA -0.085 4.266 4.350 0.001 0.000 0.266 291 T C 1.703 176.462 174.700 0.098 0.000 1.145 291 T CA 1.387 63.510 62.100 0.037 0.000 1.092 291 T CB -0.549 68.290 68.868 -0.049 0.000 0.908 291 T HN 0.503 nan 8.240 nan 0.000 0.526 292 L N -0.637 120.681 121.223 0.159 0.000 2.362 292 L HA 0.286 4.626 4.340 0.001 0.000 0.219 292 L C 2.309 179.275 176.870 0.159 0.000 1.134 292 L CA 0.985 55.938 54.840 0.188 0.000 0.807 292 L CB -0.222 41.964 42.059 0.212 0.000 0.927 292 L HN 0.347 nan 8.230 nan 0.000 0.447 293 I N -2.063 118.601 120.570 0.157 0.000 4.433 293 I HA -0.081 4.089 4.170 0.001 0.000 0.322 293 I C 2.203 178.462 176.117 0.237 0.000 1.284 293 I CA 0.430 61.831 61.300 0.168 0.000 1.269 293 I CB 0.501 38.582 38.000 0.134 0.000 1.219 293 I HN 0.128 nan 8.210 nan 0.000 0.436 294 S N -0.272 115.542 115.700 0.191 0.000 2.528 294 S HA 0.185 4.655 4.470 0.001 0.000 0.219 294 S C 0.640 175.264 174.600 0.041 0.000 0.985 294 S CA -0.138 58.170 58.200 0.179 0.000 0.914 294 S CB -0.015 63.250 63.200 0.108 0.000 0.776 294 S HN 0.450 nan 8.310 nan 0.000 0.526 295 Q N 0.526 120.302 119.800 -0.040 0.000 2.484 295 Q HA 0.300 4.641 4.340 0.001 0.000 0.285 295 Q C -0.281 175.557 176.000 -0.269 0.000 1.097 295 Q CA -0.491 55.110 55.803 -0.337 0.000 0.802 295 Q CB 1.597 30.233 28.738 -0.171 0.000 1.444 295 Q HN 0.246 nan 8.270 nan 0.000 0.429 296 D N 0.448 120.588 120.400 -0.432 0.000 2.117 296 D HA -0.103 4.538 4.640 0.001 0.000 0.198 296 D C 0.248 176.550 176.300 0.003 0.000 0.982 296 D CA 1.257 55.224 54.000 -0.056 0.000 0.828 296 D CB 0.125 40.895 40.800 -0.050 0.000 0.967 296 D HN 0.293 nan 8.370 nan 0.000 0.464 297 L N 1.405 122.591 121.223 -0.062 0.000 2.298 297 L HA 0.318 4.659 4.340 0.001 0.000 0.284 297 L C 0.533 177.384 176.870 -0.032 0.000 1.013 297 L CA -0.892 53.926 54.840 -0.036 0.000 0.824 297 L CB 1.847 43.864 42.059 -0.069 0.000 1.221 297 L HN -0.002 nan 8.230 nan 0.000 0.418 298 S N 0.827 116.542 115.700 0.024 0.000 2.596 298 S HA 0.045 4.516 4.470 0.001 0.000 0.260 298 S C 1.122 175.665 174.600 -0.095 0.000 1.336 298 S CA 0.019 58.235 58.200 0.026 0.000 0.993 298 S CB 0.707 64.030 63.200 0.206 0.000 0.923 298 S HN 0.816 nan 8.310 nan 0.000 0.567 299 E N 0.410 120.433 120.200 -0.296 0.000 2.204 299 E HA -0.170 4.181 4.350 0.001 0.000 0.195 299 E C 1.216 177.546 176.600 -0.450 0.000 0.990 299 E CA 1.190 57.329 56.400 -0.435 0.000 0.821 299 E CB -0.657 28.683 29.700 -0.600 0.000 0.750 299 E HN 0.718 nan 8.360 nan 0.000 0.477 300 F N 1.904 121.855 119.950 0.002 0.000 2.163 300 F HA 0.085 4.613 4.527 0.001 0.000 0.297 300 F C 2.714 178.526 175.800 0.019 0.000 1.094 300 F CA 0.865 58.882 58.000 0.028 0.000 1.290 300 F CB -0.738 38.267 39.000 0.009 0.000 1.017 300 F HN 0.113 nan 8.300 nan 0.000 0.483 301 A N 0.479 123.382 122.820 0.138 0.000 1.933 301 A HA -0.101 4.219 4.320 0.001 0.000 0.218 301 A C 2.234 179.787 177.584 -0.051 0.000 1.175 301 A CA 1.385 53.438 52.037 0.028 0.000 0.628 301 A CB -1.124 17.887 19.000 0.019 0.000 0.814 301 A HN 0.405 nan 8.150 nan 0.000 0.444 302 L N -1.750 119.442 121.223 -0.050 0.000 2.056 302 L HA -0.177 4.163 4.340 0.001 0.000 0.207 302 L C 2.659 179.501 176.870 -0.046 0.000 1.078 302 L CA 1.613 56.404 54.840 -0.082 0.000 0.749 302 L CB -0.646 41.359 42.059 -0.089 0.000 0.901 302 L HN 0.550 nan 8.230 nan 0.000 0.433 303 H N -0.162 118.846 119.070 -0.102 0.000 2.321 303 H HA -0.146 4.411 4.556 0.001 0.000 0.300 303 H C 2.120 177.329 175.328 -0.198 0.000 1.087 303 H CA 1.889 57.916 56.048 -0.035 0.000 1.319 303 H CB -0.195 29.602 29.762 0.058 0.000 1.379 303 H HN -0.021 nan 8.280 nan 0.000 0.501 304 V N 0.751 120.442 119.914 -0.372 0.000 2.287 304 V HA -0.274 3.847 4.120 0.001 0.000 0.248 304 V C 2.711 178.274 176.094 -0.886 0.000 1.053 304 V CA 2.261 63.960 62.300 -1.002 0.000 1.027 304 V CB -0.614 30.910 31.823 -0.498 0.000 0.646 304 V HN 0.385 nan 8.190 nan 0.000 0.447 305 R N 0.148 120.378 120.500 -0.449 0.000 2.083 305 R HA -0.210 4.131 4.340 0.001 0.000 0.237 305 R C 2.286 178.385 176.300 -0.335 0.000 1.137 305 R CA 1.945 57.842 56.100 -0.338 0.000 0.951 305 R CB -0.535 29.625 30.300 -0.234 0.000 0.851 305 R HN 0.490 nan 8.270 nan 0.000 0.434 306 A N 0.909 123.557 122.820 -0.288 0.000 1.858 306 A HA -0.179 4.141 4.320 0.001 0.000 0.216 306 A C 2.018 179.554 177.584 -0.080 0.000 1.190 306 A CA 1.568 53.492 52.037 -0.189 0.000 0.617 306 A CB -0.945 18.021 19.000 -0.057 0.000 0.827 306 A HN 0.631 nan 8.150 nan 0.000 0.443 307 F N 0.144 120.007 119.950 -0.144 0.000 2.269 307 F HA 0.022 4.550 4.527 0.001 0.000 0.301 307 F C 1.413 177.144 175.800 -0.115 0.000 1.082 307 F CA 0.957 58.886 58.000 -0.117 0.000 1.360 307 F CB -0.880 37.937 39.000 -0.304 0.000 1.041 307 F HN 0.089 nan 8.300 nan 0.000 0.512 308 L N 0.679 121.730 121.223 -0.286 0.000 2.552 308 L HA 0.213 4.554 4.340 0.001 0.000 0.227 308 L C 1.903 178.800 176.870 0.044 0.000 1.146 308 L CA 0.791 55.538 54.840 -0.154 0.000 0.858 308 L CB -1.017 40.864 42.059 -0.296 0.000 0.969 308 L HN 0.585 nan 8.230 nan 0.000 0.451 309 G N 0.229 109.065 108.800 0.060 0.000 2.141 309 G HA2 -0.255 3.705 3.960 0.001 0.000 0.242 309 G HA3 -0.255 3.705 3.960 0.001 0.000 0.242 309 G C 0.113 174.982 174.900 -0.052 0.000 0.982 309 G CA -0.250 44.902 45.100 0.087 0.000 0.662 309 G HN 0.212 nan 8.290 nan 0.000 0.527 310 L N 1.651 122.803 121.223 -0.119 0.000 2.399 310 L HA 0.504 4.845 4.340 0.001 0.000 0.266 310 L C -1.435 175.332 176.870 -0.173 0.000 1.114 310 L CA -2.261 52.502 54.840 -0.128 0.000 0.804 310 L CB 1.060 43.036 42.059 -0.138 0.000 1.146 310 L HN -0.041 nan 8.230 nan 0.000 0.451 311 P HA 0.077 nan 4.420 nan 0.000 0.279 311 P C 0.525 177.709 177.300 -0.193 0.000 1.239 311 P CA -0.369 62.643 63.100 -0.147 0.000 0.789 311 P CB 1.649 33.297 31.700 -0.087 0.000 0.933 312 V N 2.111 121.848 119.914 -0.294 0.000 2.407 312 V HA -0.033 4.088 4.120 0.001 0.000 0.245 312 V C 2.182 178.084 176.094 -0.320 0.000 1.041 312 V CA 2.525 64.564 62.300 -0.435 0.000 1.040 312 V CB -1.650 29.642 31.823 -0.885 0.000 0.671 312 V HN 0.989 nan 8.190 nan 0.000 0.455 313 G N -0.161 108.506 108.800 -0.220 0.000 4.655 313 G HA2 -0.125 3.836 3.960 0.001 0.000 0.220 313 G HA3 -0.125 3.836 3.960 0.001 0.000 0.220 313 G C 0.594 175.470 174.900 -0.040 0.000 1.403 313 G CA 0.054 45.111 45.100 -0.072 0.000 0.931 313 G HN 1.666 nan 8.290 nan 0.000 0.654 314 G N -1.156 107.575 108.800 -0.115 0.000 2.466 314 G HA2 0.616 4.576 3.960 0.001 0.000 0.291 314 G HA3 0.616 4.576 3.960 0.001 0.000 0.291 314 G C -1.621 173.224 174.900 -0.092 0.000 1.460 314 G CA -0.220 44.851 45.100 -0.048 0.000 0.791 314 G HN 0.997 nan 8.290 nan 0.000 0.505 315 I N 0.494 121.028 120.570 -0.061 0.000 2.436 315 I HA 0.507 4.678 4.170 0.001 0.000 0.289 315 I C 0.261 176.319 176.117 -0.099 0.000 1.010 315 I CA -0.746 60.500 61.300 -0.089 0.000 1.098 315 I CB 2.224 40.180 38.000 -0.074 0.000 1.266 315 I HN 0.409 nan 8.210 nan 0.000 0.434 316 R N 5.070 125.472 120.500 -0.164 0.000 2.312 316 R HA 0.340 4.680 4.340 0.001 0.000 0.311 316 R C -0.755 175.317 176.300 -0.382 0.000 1.004 316 R CA -0.503 55.460 56.100 -0.228 0.000 0.902 316 R CB 1.136 31.297 30.300 -0.231 0.000 1.073 316 R HN 0.534 nan 8.270 nan 0.000 0.457 317 Q N 4.281 123.922 119.800 -0.264 0.000 2.333 317 Q HA 0.101 4.441 4.340 0.001 0.000 0.265 317 Q C -0.681 175.246 176.000 -0.120 0.000 0.989 317 Q CA -0.256 55.422 55.803 -0.209 0.000 0.842 317 Q CB 1.299 29.994 28.738 -0.071 0.000 1.262 317 Q HN 0.812 nan 8.270 nan 0.000 0.451 318 Y N 1.636 121.954 120.300 0.030 0.000 2.529 318 Y HA 0.244 4.794 4.550 0.001 0.000 0.290 318 Y C 1.368 177.287 175.900 0.031 0.000 1.177 318 Y CA 0.300 58.417 58.100 0.029 0.000 1.305 318 Y CB 0.727 39.204 38.460 0.029 0.000 1.047 318 Y HN 0.830 nan 8.280 nan 0.000 0.522 319 G N -0.083 108.811 108.800 0.157 0.000 2.384 319 G HA2 -0.110 3.850 3.960 0.001 0.000 0.668 319 G HA3 -0.110 3.850 3.960 0.001 0.000 0.668 319 G C -3.120 171.845 174.900 0.109 0.000 1.280 319 G CA -1.616 43.552 45.100 0.113 0.000 0.992 319 G HN -0.182 nan 8.290 nan 0.000 0.512 320 P HA 0.441 nan 4.420 nan 0.000 0.261 320 P C 0.069 177.436 177.300 0.111 0.000 1.183 320 P CA 1.238 64.395 63.100 0.095 0.000 0.761 320 P CB 0.959 32.698 31.700 0.065 0.000 0.785 321 A N 2.353 125.258 122.820 0.141 0.000 2.609 321 A HA 0.888 5.208 4.320 0.001 0.000 0.291 321 A C -1.485 176.224 177.584 0.208 0.000 1.096 321 A CA -0.280 51.849 52.037 0.153 0.000 0.684 321 A CB 1.729 20.818 19.000 0.148 0.000 1.282 321 A HN 0.545 nan 8.150 nan 0.000 0.412 322 A N -0.114 122.828 122.820 0.202 0.000 2.609 322 A HA 0.933 5.253 4.320 0.001 0.000 0.291 322 A C -0.338 177.383 177.584 0.228 0.000 1.096 322 A CA 0.186 52.383 52.037 0.265 0.000 0.684 322 A CB 1.137 20.301 19.000 0.275 0.000 1.282 322 A HN 2.422 nan 8.150 nan 0.000 0.412 323 S N -0.271 115.595 115.700 0.276 0.000 2.568 323 S HA 0.905 5.375 4.470 0.001 0.000 0.293 323 S C -0.563 174.204 174.600 0.280 0.000 1.089 323 S CA -0.022 58.338 58.200 0.267 0.000 0.945 323 S CB 1.871 65.256 63.200 0.308 0.000 1.077 323 S HN 2.394 nan 8.310 nan 0.000 0.485 324 A N 1.920 124.851 122.820 0.185 0.000 2.429 324 A HA 0.672 4.993 4.320 0.001 0.000 0.289 324 A C -0.060 177.532 177.584 0.014 0.000 1.043 324 A CA -0.543 51.555 52.037 0.102 0.000 0.722 324 A CB 0.972 20.027 19.000 0.091 0.000 1.243 324 A HN 2.003 nan 8.150 nan 0.000 0.415 325 V N 0.855 120.704 119.914 -0.108 0.000 3.051 325 V HA 0.576 4.696 4.120 0.001 0.000 0.306 325 V C 0.084 176.133 176.094 -0.076 0.000 1.083 325 V CA -0.138 62.090 62.300 -0.119 0.000 1.104 325 V CB 0.618 32.291 31.823 -0.250 0.000 1.027 325 V HN 0.603 nan 8.190 nan 0.000 0.483 326 I N 4.342 124.864 120.570 -0.080 0.000 2.347 326 I HA 0.375 4.546 4.170 0.001 0.000 0.283 326 I C -0.481 175.615 176.117 -0.034 0.000 1.058 326 I CA -0.126 61.135 61.300 -0.065 0.000 1.202 326 I CB 1.190 39.123 38.000 -0.110 0.000 1.386 326 I HN 0.547 nan 8.210 nan 0.000 0.475 327 L N 9.775 130.987 121.223 -0.018 0.000 2.457 327 L HA 0.551 4.892 4.340 0.001 0.000 0.252 327 L C -2.221 174.653 176.870 0.006 0.000 1.132 327 L CA -1.252 53.587 54.840 -0.002 0.000 0.938 327 L CB 0.505 42.553 42.059 -0.019 0.000 1.246 327 L HN 0.254 nan 8.230 nan 0.000 0.476 328 P HA 0.220 nan 4.420 nan 0.000 0.279 328 P C -1.466 175.835 177.300 0.003 0.000 1.282 328 P CA -0.500 62.605 63.100 0.007 0.000 0.788 328 P CB 0.804 32.508 31.700 0.008 0.000 1.139 329 Q N 0.501 120.297 119.800 -0.007 0.000 2.294 329 Q HA 0.637 4.977 4.340 0.001 0.000 0.264 329 Q C -1.055 174.935 176.000 -0.016 0.000 0.992 329 Q CA -0.558 55.240 55.803 -0.008 0.000 0.747 329 Q CB 0.503 29.238 28.738 -0.005 0.000 1.262 329 Q HN 0.546 nan 8.270 nan 0.000 0.452 330 L N -0.501 120.711 121.223 -0.019 0.000 3.133 330 L HA 0.713 5.054 4.340 0.001 0.000 0.289 330 L C -1.493 175.362 176.870 -0.024 0.000 1.012 330 L CA -0.993 53.832 54.840 -0.026 0.000 1.001 330 L CB 2.033 44.068 42.059 -0.040 0.000 1.580 330 L HN 0.274 nan 8.230 nan 0.000 0.373 331 T N 0.919 115.457 114.554 -0.027 0.000 2.847 331 T HA 0.715 5.066 4.350 0.001 0.000 0.291 331 T C -0.799 173.884 174.700 -0.029 0.000 0.998 331 T CA -0.431 61.654 62.100 -0.024 0.000 0.967 331 T CB 1.201 70.058 68.868 -0.019 0.000 0.954 331 T HN 0.819 nan 8.240 nan 0.000 0.441 332 S N 2.250 117.933 115.700 -0.028 0.000 2.578 332 S HA 0.429 4.900 4.470 0.001 0.000 0.272 332 S C -1.294 173.294 174.600 -0.020 0.000 1.145 332 S CA -0.602 57.580 58.200 -0.031 0.000 0.835 332 S CB 1.622 64.790 63.200 -0.053 0.000 1.104 332 S HN 0.501 nan 8.310 nan 0.000 0.458 333 Q N 1.838 121.629 119.800 -0.015 0.000 2.110 333 Q HA 0.467 4.808 4.340 0.001 0.000 0.232 333 Q C -0.481 175.522 176.000 0.004 0.000 0.810 333 Q CA -0.089 55.715 55.803 0.002 0.000 1.083 333 Q CB 0.755 29.498 28.738 0.007 0.000 1.193 333 Q HN 0.447 nan 8.270 nan 0.000 0.471 334 N N -0.280 118.409 118.700 -0.017 0.000 2.725 334 N HA 0.100 4.840 4.740 0.001 0.000 0.225 334 N C -1.578 173.890 175.510 -0.070 0.000 1.465 334 N CA -0.003 53.033 53.050 -0.022 0.000 0.830 334 N CB 0.714 39.189 38.487 -0.020 0.000 1.460 334 N HN -0.133 nan 8.380 nan 0.000 0.538 335 V N 1.259 121.114 119.914 -0.097 0.000 2.637 335 V HA 0.376 4.497 4.120 0.001 0.000 0.296 335 V C 0.929 176.795 176.094 -0.379 0.000 1.046 335 V CA 0.139 62.288 62.300 -0.252 0.000 1.066 335 V CB 0.869 32.535 31.823 -0.262 0.000 0.968 335 V HN 0.595 nan 8.190 nan 0.000 0.483 336 T N 1.534 115.767 114.554 -0.534 0.000 2.916 336 T HA 0.780 5.130 4.350 0.001 0.000 0.292 336 T C -1.054 173.189 174.700 -0.761 0.000 1.055 336 T CA -0.608 61.220 62.100 -0.452 0.000 1.009 336 T CB 1.656 70.417 68.868 -0.179 0.000 1.118 336 T HN 0.188 nan 8.240 nan 0.000 0.497 337 F N 1.041 120.976 119.950 -0.024 0.000 2.499 337 F HA 0.543 5.071 4.527 0.001 0.000 0.333 337 F C 0.154 175.937 175.800 -0.028 0.000 1.138 337 F CA -0.902 57.078 58.000 -0.034 0.000 0.945 337 F CB 1.668 40.640 39.000 -0.046 0.000 1.181 337 F HN 0.595 nan 8.300 nan 0.000 0.435 338 D N 0.964 121.417 120.400 0.088 0.000 2.442 338 D HA 0.258 4.899 4.640 0.001 0.000 0.254 338 D C 0.440 176.767 176.300 0.046 0.000 1.069 338 D CA -0.252 53.779 54.000 0.052 0.000 1.017 338 D CB 1.275 42.081 40.800 0.010 0.000 1.172 338 D HN 0.531 nan 8.370 nan 0.000 0.561 339 N N 0.012 118.728 118.700 0.027 0.000 2.782 339 N HA -0.188 4.552 4.740 0.001 0.000 0.251 339 N C 0.759 176.280 175.510 0.018 0.000 1.101 339 N CA 0.944 54.004 53.050 0.017 0.000 0.764 339 N CB -1.199 37.290 38.487 0.005 0.000 1.122 339 N HN 0.145 nan 8.380 nan 0.000 0.561 340 V N 0.806 120.736 119.914 0.027 0.000 2.469 340 V HA -0.305 3.816 4.120 0.001 0.000 0.251 340 V C 2.540 178.640 176.094 0.010 0.000 1.064 340 V CA 2.284 64.594 62.300 0.017 0.000 1.066 340 V CB -0.507 31.328 31.823 0.020 0.000 0.667 340 V HN 0.681 nan 8.190 nan 0.000 0.461 341 Q N 0.216 120.024 119.800 0.013 0.000 2.439 341 Q HA -0.182 4.159 4.340 0.001 0.000 0.211 341 Q C 1.050 177.061 176.000 0.018 0.000 0.978 341 Q CA 1.453 57.264 55.803 0.013 0.000 0.897 341 Q CB -0.571 28.175 28.738 0.014 0.000 0.956 341 Q HN 0.656 nan 8.270 nan 0.000 0.483 342 N N -0.071 118.640 118.700 0.018 0.000 2.203 342 N HA 0.238 4.979 4.740 0.001 0.000 0.207 342 N C 0.324 175.851 175.510 0.028 0.000 1.130 342 N CA 0.664 53.731 53.050 0.029 0.000 0.861 342 N CB 1.166 39.670 38.487 0.029 0.000 1.005 342 N HN 0.366 nan 8.380 nan 0.000 0.507 343 A N 0.156 122.984 122.820 0.014 0.000 2.469 343 A HA 0.290 4.611 4.320 0.001 0.000 0.245 343 A C 0.591 178.184 177.584 0.014 0.000 1.221 343 A CA -0.097 51.944 52.037 0.007 0.000 0.946 343 A CB 0.334 19.323 19.000 -0.018 0.000 1.049 343 A HN 0.027 nan 8.150 nan 0.000 0.529 344 V N -4.635 115.290 119.914 0.017 0.000 3.078 344 V HA 1.022 5.142 4.120 0.001 0.000 0.311 344 V C 0.002 176.108 176.094 0.021 0.000 1.138 344 V CA -0.027 62.282 62.300 0.015 0.000 1.007 344 V CB 1.212 33.037 31.823 0.003 0.000 1.045 344 V HN 1.282 nan 8.190 nan 0.000 0.432 345 G N 0.457 109.268 108.800 0.018 0.000 2.398 345 G HA2 0.628 4.589 3.960 0.001 0.000 0.251 345 G HA3 0.628 4.589 3.960 0.001 0.000 0.251 345 G C -0.238 174.670 174.900 0.013 0.000 1.277 345 G CA -0.053 45.056 45.100 0.016 0.000 0.927 345 G HN 2.024 nan 8.290 nan 0.000 0.477 346 A N 0.245 123.072 122.820 0.010 0.000 2.548 346 A HA 0.466 4.787 4.320 0.001 0.000 0.247 346 A C 0.800 178.390 177.584 0.011 0.000 1.067 346 A CA 1.322 53.363 52.037 0.006 0.000 0.757 346 A CB -0.469 18.532 19.000 0.002 0.000 0.996 346 A HN 1.383 nan 8.150 nan 0.000 0.504 347 D N -1.052 119.353 120.400 0.009 0.000 2.811 347 D HA -0.182 4.458 4.640 0.001 0.000 0.231 347 D C -0.486 175.832 176.300 0.030 0.000 1.157 347 D CA 1.618 55.628 54.000 0.016 0.000 0.716 347 D CB -1.212 39.598 40.800 0.017 0.000 1.077 347 D HN 0.510 nan 8.370 nan 0.000 0.428 348 L N 0.204 121.444 121.223 0.028 0.000 2.505 348 L HA 0.358 4.699 4.340 0.001 0.000 0.266 348 L C -1.063 175.824 176.870 0.028 0.000 0.954 348 L CA -0.143 54.719 54.840 0.036 0.000 0.852 348 L CB 1.909 43.992 42.059 0.040 0.000 1.282 348 L HN -0.010 nan 8.230 nan 0.000 0.403 349 Q N 4.560 124.379 119.800 0.031 0.000 2.544 349 Q HA 0.800 5.141 4.340 0.001 0.000 0.291 349 Q C -1.301 174.705 176.000 0.009 0.000 1.068 349 Q CA -0.907 54.908 55.803 0.019 0.000 0.785 349 Q CB 3.295 32.051 28.738 0.030 0.000 1.481 349 Q HN 0.734 nan 8.270 nan 0.000 0.430 350 I N -2.850 117.710 120.570 -0.017 0.000 3.074 350 I HA 0.729 4.900 4.170 0.001 0.000 0.310 350 I C -1.414 174.657 176.117 -0.076 0.000 1.153 350 I CA -1.149 60.117 61.300 -0.056 0.000 0.993 350 I CB 2.319 40.258 38.000 -0.101 0.000 1.237 350 I HN 0.316 nan 8.210 nan 0.000 0.443 351 R N 3.659 124.077 120.500 -0.135 0.000 2.628 351 R HA 0.673 5.014 4.340 0.001 0.000 0.288 351 R C -1.685 174.366 176.300 -0.416 0.000 0.980 351 R CA -0.747 55.270 56.100 -0.139 0.000 0.891 351 R CB 2.146 32.486 30.300 0.067 0.000 1.188 351 R HN 0.706 nan 8.270 nan 0.000 0.450 352 L N 3.751 124.740 121.223 -0.390 0.000 2.343 352 L HA 0.398 4.738 4.340 0.001 0.000 0.278 352 L C 0.550 177.264 176.870 -0.259 0.000 0.996 352 L CA -0.565 53.923 54.840 -0.585 0.000 0.831 352 L CB 1.048 42.687 42.059 -0.700 0.000 1.232 352 L HN 0.472 nan 8.230 nan 0.000 0.413 353 F N 1.508 121.353 119.950 -0.175 0.000 2.451 353 F HA 0.036 4.564 4.527 0.001 0.000 0.299 353 F C 1.971 177.664 175.800 -0.178 0.000 1.101 353 F CA 0.577 58.490 58.000 -0.146 0.000 1.436 353 F CB -0.702 38.239 39.000 -0.098 0.000 1.074 353 F HN 0.786 nan 8.300 nan 0.000 0.553 354 G N 0.120 108.951 108.800 0.051 0.000 2.143 354 G HA2 -0.324 3.637 3.960 0.001 0.000 0.249 354 G HA3 -0.324 3.637 3.960 0.001 0.000 0.249 354 G C 0.359 175.326 174.900 0.111 0.000 0.981 354 G CA -0.146 44.975 45.100 0.035 0.000 0.665 354 G HN 0.375 nan 8.290 nan 0.000 0.528 355 K N 0.862 121.361 120.400 0.165 0.000 2.447 355 K HA 0.235 4.556 4.320 0.001 0.000 0.281 355 K C -0.700 176.022 176.600 0.203 0.000 1.031 355 K CA -0.635 55.774 56.287 0.202 0.000 1.019 355 K CB 1.251 33.864 32.500 0.188 0.000 0.918 355 K HN 0.128 nan 8.250 nan 0.000 0.476 356 P HA -0.194 nan 4.420 nan 0.000 0.218 356 P C -0.419 176.943 177.300 0.103 0.000 1.149 356 P CA 1.447 64.655 63.100 0.180 0.000 0.817 356 P CB 0.235 32.066 31.700 0.218 0.000 0.785 357 E N -1.764 118.475 120.200 0.066 0.000 2.437 357 E HA 0.647 4.998 4.350 0.001 0.000 0.280 357 E C -1.457 175.140 176.600 -0.004 0.000 1.044 357 E CA -1.114 55.298 56.400 0.021 0.000 0.826 357 E CB 1.264 30.968 29.700 0.007 0.000 1.358 357 E HN -0.045 nan 8.360 nan 0.000 0.459 358 I N 0.425 120.988 120.570 -0.012 0.000 2.894 358 I HA 0.469 4.639 4.170 0.001 0.000 0.302 358 I C -2.009 174.094 176.117 -0.023 0.000 1.188 358 I CA -0.555 60.735 61.300 -0.017 0.000 1.014 358 I CB 2.366 40.364 38.000 -0.002 0.000 1.242 358 I HN 0.755 nan 8.210 nan 0.000 0.430 359 D N 4.921 125.306 120.400 -0.024 0.000 2.823 359 D HA 0.585 5.225 4.640 0.001 0.000 0.255 359 D C -0.259 176.032 176.300 -0.015 0.000 1.257 359 D CA 0.822 54.809 54.000 -0.021 0.000 0.803 359 D CB 0.646 41.431 40.800 -0.025 0.000 1.384 359 D HN 1.056 nan 8.370 nan 0.000 0.541 360 G N 0.530 109.324 108.800 -0.011 0.000 2.348 360 G HA2 0.034 3.994 3.960 0.001 0.000 0.199 360 G HA3 0.034 3.994 3.960 0.001 0.000 0.199 360 G C -0.900 173.999 174.900 -0.001 0.000 1.235 360 G CA -0.309 44.788 45.100 -0.005 0.000 1.264 360 G HN 0.381 nan 8.290 nan 0.000 0.543 361 S N 0.423 116.126 115.700 0.005 0.000 2.457 361 S HA 0.736 5.206 4.470 0.001 0.000 0.289 361 S C 0.024 174.633 174.600 0.015 0.000 1.163 361 S CA -0.103 58.103 58.200 0.011 0.000 1.078 361 S CB 0.931 64.139 63.200 0.015 0.000 0.987 361 S HN 0.793 nan 8.310 nan 0.000 0.482 362 R N 2.767 123.281 120.500 0.024 0.000 2.604 362 R HA 0.347 4.687 4.340 0.001 0.000 0.270 362 R C -1.140 175.197 176.300 0.062 0.000 1.052 362 R CA -0.791 55.331 56.100 0.038 0.000 0.902 362 R CB 1.082 31.398 30.300 0.027 0.000 1.233 362 R HN 0.605 nan 8.270 nan 0.000 0.455 363 R N 4.697 125.252 120.500 0.091 0.000 2.296 363 R HA 0.189 4.529 4.340 0.001 0.000 0.323 363 R C 0.050 176.460 176.300 0.184 0.000 1.067 363 R CA 0.005 56.180 56.100 0.124 0.000 0.946 363 R CB 0.431 30.840 30.300 0.181 0.000 0.991 363 R HN 0.687 nan 8.270 nan 0.000 0.448 364 L N 3.438 124.703 121.223 0.069 0.000 2.616 364 L HA 0.364 4.705 4.340 0.001 0.000 0.229 364 L C 0.972 177.537 176.870 -0.508 0.000 1.110 364 L CA 0.244 55.095 54.840 0.019 0.000 0.884 364 L CB 0.598 42.757 42.059 0.167 0.000 1.115 364 L HN 0.884 nan 8.230 nan 0.000 0.481 365 G N -0.798 107.535 108.800 -0.779 0.000 2.428 365 G HA2 0.436 4.396 3.960 0.001 0.000 0.304 365 G HA3 0.436 4.396 3.960 0.001 0.000 0.304 365 G C -2.098 172.398 174.900 -0.674 0.000 1.303 365 G CA -0.273 43.996 45.100 -1.385 0.000 0.825 365 G HN -0.295 nan 8.290 nan 0.000 0.484 366 V N -0.786 118.866 119.914 -0.437 0.000 3.048 366 V HA 0.800 4.920 4.120 0.001 0.000 0.303 366 V C -0.614 175.448 176.094 -0.053 0.000 1.214 366 V CA 0.095 62.343 62.300 -0.087 0.000 0.984 366 V CB 1.769 33.693 31.823 0.169 0.000 1.054 366 V HN 2.103 nan 8.190 nan 0.000 0.430 367 A N 6.180 129.001 122.820 0.002 0.000 2.312 367 A HA 0.962 5.283 4.320 0.001 0.000 0.326 367 A C -1.230 176.400 177.584 0.077 0.000 1.172 367 A CA -0.557 51.492 52.037 0.020 0.000 0.821 367 A CB 1.064 20.073 19.000 0.016 0.000 1.166 367 A HN 0.883 nan 8.150 nan 0.000 0.493 368 L N 0.972 122.242 121.223 0.077 0.000 2.401 368 L HA 0.823 5.163 4.340 0.001 0.000 0.266 368 L C 0.039 176.964 176.870 0.091 0.000 0.991 368 L CA -0.411 54.492 54.840 0.105 0.000 0.818 368 L CB 2.265 44.389 42.059 0.107 0.000 1.321 368 L HN 0.905 nan 8.230 nan 0.000 0.413 369 A N 0.880 123.762 122.820 0.103 0.000 2.606 369 A HA 0.915 5.235 4.320 0.001 0.000 0.293 369 A C -0.748 176.891 177.584 0.091 0.000 1.082 369 A CA -0.455 51.633 52.037 0.085 0.000 0.685 369 A CB 2.122 21.171 19.000 0.080 0.000 1.284 369 A HN 0.629 nan 8.150 nan 0.000 0.408 370 T N -1.538 113.059 114.554 0.072 0.000 2.916 370 T HA 0.984 5.335 4.350 0.001 0.000 0.292 370 T C -0.189 174.542 174.700 0.052 0.000 1.055 370 T CA 0.003 62.147 62.100 0.073 0.000 1.009 370 T CB 1.703 70.612 68.868 0.070 0.000 1.118 370 T HN 2.478 nan 8.240 nan 0.000 0.497 371 A N 0.705 123.555 122.820 0.049 0.000 2.483 371 A HA 0.671 4.992 4.320 0.001 0.000 0.306 371 A C 0.156 177.757 177.584 0.028 0.000 1.137 371 A CA -0.648 51.407 52.037 0.030 0.000 0.626 371 A CB 0.256 19.268 19.000 0.021 0.000 1.352 371 A HN 0.654 nan 8.150 nan 0.000 0.508 372 E N 0.289 120.497 120.200 0.015 0.000 2.481 372 E HA 0.105 4.455 4.350 0.001 0.000 0.195 372 E C 0.370 176.976 176.600 0.010 0.000 1.047 372 E CA 1.229 57.637 56.400 0.013 0.000 0.867 372 E CB 0.128 29.832 29.700 0.006 0.000 0.858 372 E HN 0.737 nan 8.360 nan 0.000 0.513 373 S N -1.352 114.351 115.700 0.004 0.000 2.550 373 S HA 0.234 4.704 4.470 0.001 0.000 0.270 373 S C 0.972 175.563 174.600 -0.014 0.000 1.145 373 S CA -0.315 57.880 58.200 -0.009 0.000 0.852 373 S CB 1.627 64.809 63.200 -0.029 0.000 1.119 373 S HN -0.120 nan 8.310 nan 0.000 0.465 374 V N 0.454 120.351 119.914 -0.028 0.000 2.392 374 V HA -0.074 4.047 4.120 0.001 0.000 0.249 374 V C 1.927 177.938 176.094 -0.138 0.000 1.059 374 V CA 1.752 64.022 62.300 -0.050 0.000 1.051 374 V CB -1.492 30.296 31.823 -0.058 0.000 0.658 374 V HN 0.712 nan 8.190 nan 0.000 0.455 375 V N 1.237 121.054 119.914 -0.162 0.000 2.255 375 V HA -0.250 3.870 4.120 0.001 0.000 0.247 375 V C 2.638 178.675 176.094 -0.095 0.000 1.051 375 V CA 2.673 64.874 62.300 -0.165 0.000 1.018 375 V CB -0.901 30.843 31.823 -0.133 0.000 0.641 375 V HN 0.559 nan 8.190 nan 0.000 0.445 376 D N 0.179 120.544 120.400 -0.058 0.000 2.144 376 D HA -0.111 4.529 4.640 0.001 0.000 0.199 376 D C 2.216 178.511 176.300 -0.009 0.000 0.984 376 D CA 1.584 55.564 54.000 -0.033 0.000 0.834 376 D CB -0.346 40.441 40.800 -0.022 0.000 0.955 376 D HN 0.446 nan 8.370 nan 0.000 0.465 377 A N 0.857 123.681 122.820 0.007 0.000 1.908 377 A HA -0.158 4.163 4.320 0.001 0.000 0.218 377 A C 2.378 180.000 177.584 0.062 0.000 1.181 377 A CA 0.948 53.013 52.037 0.047 0.000 0.627 377 A CB -0.728 18.319 19.000 0.079 0.000 0.818 377 A HN 0.190 nan 8.150 nan 0.000 0.445 378 I N -0.599 119.992 120.570 0.034 0.000 2.179 378 I HA -0.259 3.912 4.170 0.001 0.000 0.242 378 I C 2.579 178.723 176.117 0.044 0.000 1.088 378 I CA 1.822 63.151 61.300 0.048 0.000 1.357 378 I CB -0.316 37.649 38.000 -0.058 0.000 1.051 378 I HN 0.433 nan 8.210 nan 0.000 0.409 379 E N 1.551 121.756 120.200 0.010 0.000 2.058 379 E HA -0.280 4.070 4.350 0.001 0.000 0.194 379 E C 2.213 178.851 176.600 0.063 0.000 0.997 379 E CA 1.656 58.070 56.400 0.024 0.000 0.801 379 E CB -0.266 29.427 29.700 -0.010 0.000 0.746 379 E HN 0.260 nan 8.360 nan 0.000 0.450 380 R N -0.262 120.268 120.500 0.049 0.000 2.083 380 R HA -0.124 4.217 4.340 0.001 0.000 0.237 380 R C 2.245 178.611 176.300 0.111 0.000 1.137 380 R CA 1.707 57.848 56.100 0.069 0.000 0.951 380 R CB -0.529 29.798 30.300 0.044 0.000 0.851 380 R HN 0.258 nan 8.270 nan 0.000 0.434 381 A N 1.073 123.952 122.820 0.099 0.000 1.898 381 A HA -0.160 4.161 4.320 0.001 0.000 0.216 381 A C 1.964 179.604 177.584 0.094 0.000 1.181 381 A CA 1.659 53.756 52.037 0.101 0.000 0.620 381 A CB -0.308 18.765 19.000 0.121 0.000 0.819 381 A HN 0.389 nan 8.150 nan 0.000 0.442 382 K N -1.197 119.263 120.400 0.100 0.000 2.057 382 K HA -0.162 4.158 4.320 0.001 0.000 0.207 382 K C 2.155 178.799 176.600 0.073 0.000 1.049 382 K CA 1.276 57.611 56.287 0.079 0.000 0.931 382 K CB -0.424 32.121 32.500 0.076 0.000 0.714 382 K HN 0.689 nan 8.250 nan 0.000 0.440 383 H N 0.902 119.982 119.070 0.018 0.000 2.319 383 H HA -0.095 4.461 4.556 0.001 0.000 0.299 383 H C 1.933 177.268 175.328 0.011 0.000 1.092 383 H CA 1.799 57.854 56.048 0.012 0.000 1.302 383 H CB 0.129 29.896 29.762 0.009 0.000 1.373 383 H HN 0.223 nan 8.280 nan 0.000 0.497 384 A N 1.259 124.111 122.820 0.053 0.000 1.877 384 A HA -0.115 4.205 4.320 0.001 0.000 0.216 384 A C 2.747 180.297 177.584 -0.056 0.000 1.186 384 A CA 1.952 53.988 52.037 -0.001 0.000 0.620 384 A CB -1.174 17.861 19.000 0.057 0.000 0.822 384 A HN 0.581 nan 8.150 nan 0.000 0.443 385 A N -0.526 122.275 122.820 -0.032 0.000 1.908 385 A HA 0.042 4.363 4.320 0.001 0.000 0.218 385 A C 2.410 179.959 177.584 -0.058 0.000 1.181 385 A CA 2.099 54.112 52.037 -0.040 0.000 0.627 385 A CB -1.421 17.565 19.000 -0.022 0.000 0.818 385 A HN 0.805 nan 8.150 nan 0.000 0.445 386 G N -1.560 107.186 108.800 -0.089 0.000 2.422 386 G HA2 -0.170 3.791 3.960 0.001 0.000 0.218 386 G HA3 -0.170 3.791 3.960 0.001 0.000 0.218 386 G C 1.505 176.320 174.900 -0.140 0.000 1.140 386 G CA 0.854 45.887 45.100 -0.112 0.000 0.775 386 G HN 0.455 nan 8.290 nan 0.000 0.545 387 Q N 0.092 119.775 119.800 -0.194 0.000 2.224 387 Q HA 0.022 4.363 4.340 0.001 0.000 0.203 387 Q C 1.257 177.219 176.000 -0.064 0.000 0.970 387 Q CA 0.157 55.867 55.803 -0.155 0.000 0.865 387 Q CB -0.448 28.195 28.738 -0.160 0.000 0.922 387 Q HN 0.325 nan 8.270 nan 0.000 0.445 388 V N 2.684 122.576 119.914 -0.037 0.000 2.485 388 V HA -0.030 4.091 4.120 0.001 0.000 0.287 388 V C 0.666 176.778 176.094 0.029 0.000 1.022 388 V CA 0.201 62.514 62.300 0.021 0.000 1.067 388 V CB 0.316 32.170 31.823 0.051 0.000 0.967 388 V HN 0.058 nan 8.190 nan 0.000 0.479 389 K N 5.078 125.498 120.400 0.033 0.000 2.231 389 K HA 0.378 4.699 4.320 0.001 0.000 0.275 389 K C -0.880 175.706 176.600 -0.023 0.000 1.105 389 K CA -0.436 55.851 56.287 0.000 0.000 0.931 389 K CB 0.810 33.304 32.500 -0.009 0.000 1.296 389 K HN 0.562 nan 8.250 nan 0.000 0.446 390 V N 5.260 125.148 119.914 -0.044 0.000 2.432 390 V HA 0.164 4.284 4.120 0.001 0.000 0.271 390 V C -0.090 175.900 176.094 -0.174 0.000 1.046 390 V CA -0.334 61.872 62.300 -0.157 0.000 0.945 390 V CB 0.982 32.749 31.823 -0.094 0.000 0.992 390 V HN 0.775 nan 8.190 nan 0.000 0.471 391 Q N 2.557 122.211 119.800 -0.244 0.000 2.458 391 Q HA 0.882 5.222 4.340 0.001 0.000 0.282 391 Q C 0.015 175.898 176.000 -0.196 0.000 1.106 391 Q CA -0.683 55.018 55.803 -0.170 0.000 0.814 391 Q CB 2.835 31.500 28.738 -0.122 0.000 1.425 391 Q HN 0.885 nan 8.270 nan 0.000 0.437 392 G N 0.000 108.722 108.800 -0.130 0.000 5.446 392 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 392 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 392 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 392 G HN 0.000 nan 8.290 nan 0.000 0.925