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 2ql6_1_I DATA FIRST_RESID 2 DATA SEQUENCE KTFIIGISGV TNSGKTTLAK NLQKHLPNCS VISQDDFFKP ESEIETDKNG DATA SEQUENCE FLQYDVLEAL NXEKXXSAIS CWXESARHXX XXXXXXXXXX IPILIIEGFL DATA SEQUENCE LFNYKPLDTI WNRSYFLTIP YEECKRRRST RVYQPPDSPG YFDGHVWPXY DATA SEQUENCE LKYRQEXQDI TWEVVYLDGT KSEEDLFLQV YEDLIQELAK Q 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.659 176.600 0.098 0.000 0.988 2 K CA 0.000 56.323 56.287 0.059 0.000 0.838 2 K CB 0.000 32.505 32.500 0.008 0.000 1.064 3 T N -1.528 113.118 114.554 0.154 0.000 2.900 3 T HA 0.660 5.010 4.350 0.001 0.000 0.295 3 T C -1.183 173.721 174.700 0.340 0.000 1.044 3 T CA -0.622 61.642 62.100 0.273 0.000 0.995 3 T CB 1.867 70.921 68.868 0.310 0.000 1.072 3 T HN 0.057 nan 8.240 nan 0.000 0.473 4 F N 2.986 123.072 119.950 0.227 0.000 2.426 4 F HA 0.641 5.168 4.527 0.001 0.000 0.348 4 F C -0.850 175.037 175.800 0.144 0.000 1.124 4 F CA -1.378 56.719 58.000 0.162 0.000 1.008 4 F CB 1.031 40.116 39.000 0.142 0.000 1.139 4 F HN 0.465 nan 8.300 nan 0.000 0.452 5 I N 7.603 128.083 120.570 -0.148 0.000 2.362 5 I HA 0.378 4.548 4.170 0.001 0.000 0.289 5 I C -0.366 175.763 176.117 0.020 0.000 0.994 5 I CA -0.694 60.580 61.300 -0.043 0.000 1.158 5 I CB 1.318 39.295 38.000 -0.038 0.000 1.315 5 I HN 0.465 nan 8.210 nan 0.000 0.451 6 I N 4.766 125.439 120.570 0.172 0.000 2.433 6 I HA 0.548 4.718 4.170 0.001 0.000 0.292 6 I C 0.574 176.823 176.117 0.220 0.000 1.001 6 I CA -0.366 61.073 61.300 0.231 0.000 1.119 6 I CB 2.171 40.364 38.000 0.321 0.000 1.289 6 I HN 0.651 nan 8.210 nan 0.000 0.438 7 G N 7.034 115.831 108.800 -0.004 0.000 2.368 7 G HA2 0.750 4.710 3.960 0.001 0.000 0.320 7 G HA3 0.750 4.710 3.960 0.001 0.000 0.320 7 G C -0.731 174.169 174.900 0.000 0.000 1.158 7 G CA -0.379 44.509 45.100 -0.352 0.000 0.912 7 G HN 0.504 nan 8.290 nan 0.000 0.456 8 I N 2.146 122.723 120.570 0.011 0.000 2.420 8 I HA 0.356 4.526 4.170 0.001 0.000 0.282 8 I C 0.110 176.195 176.117 -0.053 0.000 1.019 8 I CA -0.401 60.952 61.300 0.089 0.000 1.130 8 I CB 1.739 39.794 38.000 0.093 0.000 1.262 8 I HN 0.459 nan 8.210 nan 0.000 0.454 9 S N 3.857 119.512 115.700 -0.075 0.000 2.751 9 S HA 1.018 5.489 4.470 0.001 0.000 0.310 9 S C -0.399 174.015 174.600 -0.310 0.000 1.128 9 S CA -0.157 57.934 58.200 -0.182 0.000 0.931 9 S CB 2.180 65.138 63.200 -0.403 0.000 1.177 9 S HN 0.962 nan 8.310 nan 0.000 0.530 10 G N -0.140 108.475 108.800 -0.309 0.000 2.345 10 G HA2 0.289 4.250 3.960 0.001 0.000 0.310 10 G HA3 0.289 4.250 3.960 0.001 0.000 0.310 10 G C -0.762 174.100 174.900 -0.064 0.000 1.476 10 G CA -0.199 44.540 45.100 -0.601 0.000 0.978 10 G HN 1.097 nan 8.290 nan 0.000 0.656 11 V N -0.123 119.721 119.914 -0.116 0.000 3.524 11 V HA 0.468 4.588 4.120 0.001 0.000 0.303 11 V C 1.568 177.666 176.094 0.006 0.000 1.130 11 V CA 1.276 63.475 62.300 -0.169 0.000 1.225 11 V CB 1.313 32.703 31.823 -0.722 0.000 1.056 11 V HN 1.546 nan 8.190 nan 0.000 0.495 12 T N 3.183 117.776 114.554 0.066 0.000 2.926 12 T HA 0.114 4.465 4.350 0.001 0.000 0.307 12 T C 0.684 175.434 174.700 0.084 0.000 1.059 12 T CA 0.928 63.081 62.100 0.088 0.000 1.122 12 T CB -0.557 68.360 68.868 0.082 0.000 0.972 12 T HN 1.087 nan 8.240 nan 0.000 0.545 13 N N 1.211 119.957 118.700 0.077 0.000 2.725 13 N HA -0.198 4.542 4.740 0.001 0.000 0.249 13 N C 0.926 176.452 175.510 0.027 0.000 1.103 13 N CA 1.050 54.130 53.050 0.051 0.000 0.707 13 N CB -1.284 37.235 38.487 0.053 0.000 1.043 13 N HN 0.632 nan 8.380 nan 0.000 0.553 14 S N -2.073 113.637 115.700 0.016 0.000 2.558 14 S HA 0.370 4.841 4.470 0.001 0.000 0.217 14 S C 1.542 176.144 174.600 0.003 0.000 0.975 14 S CA 0.485 58.686 58.200 0.000 0.000 0.912 14 S CB 0.747 63.922 63.200 -0.042 0.000 0.776 14 S HN 1.061 nan 8.310 nan 0.000 0.526 15 G N 1.396 110.200 108.800 0.007 0.000 2.138 15 G HA2 -0.205 3.756 3.960 0.001 0.000 0.193 15 G HA3 -0.205 3.756 3.960 0.001 0.000 0.193 15 G C 0.630 175.536 174.900 0.009 0.000 0.998 15 G CA 0.168 45.273 45.100 0.007 0.000 0.668 15 G HN 0.460 nan 8.290 nan 0.000 0.516 16 K N -0.289 120.118 120.400 0.011 0.000 2.026 16 K HA -0.052 4.268 4.320 0.001 0.000 0.208 16 K C 2.548 179.163 176.600 0.024 0.000 1.048 16 K CA 1.811 58.109 56.287 0.018 0.000 0.929 16 K CB -0.314 32.201 32.500 0.024 0.000 0.713 16 K HN 0.304 nan 8.250 nan 0.000 0.439 17 T N 0.945 115.514 114.554 0.025 0.000 2.746 17 T HA -0.122 4.228 4.350 0.001 0.000 0.267 17 T C 1.940 176.642 174.700 0.003 0.000 1.039 17 T CA 1.833 63.945 62.100 0.019 0.000 1.142 17 T CB -0.357 68.520 68.868 0.015 0.000 0.866 17 T HN 0.291 nan 8.240 nan 0.000 0.444 18 T N 2.180 116.732 114.554 -0.004 0.000 2.821 18 T HA -0.007 4.343 4.350 0.001 0.000 0.267 18 T C 1.843 176.534 174.700 -0.016 0.000 1.046 18 T CA 0.698 62.787 62.100 -0.018 0.000 1.139 18 T CB -0.357 68.500 68.868 -0.018 0.000 0.871 18 T HN 0.115 nan 8.240 nan 0.000 0.454 19 L N 1.381 122.609 121.223 0.008 0.000 2.109 19 L HA 0.267 4.608 4.340 0.001 0.000 0.207 19 L C 2.558 179.452 176.870 0.040 0.000 1.086 19 L CA 1.526 56.386 54.840 0.033 0.000 0.760 19 L CB -1.069 41.009 42.059 0.031 0.000 0.910 19 L HN 0.198 nan 8.230 nan 0.000 0.437 20 A N -0.656 122.182 122.820 0.030 0.000 1.933 20 A HA -0.151 4.169 4.320 0.001 0.000 0.218 20 A C 2.209 179.804 177.584 0.019 0.000 1.175 20 A CA 1.455 53.515 52.037 0.039 0.000 0.628 20 A CB -0.436 18.587 19.000 0.038 0.000 0.814 20 A HN 0.347 nan 8.150 nan 0.000 0.444 21 K N 0.377 120.770 120.400 -0.012 0.000 2.097 21 K HA -0.062 4.259 4.320 0.001 0.000 0.205 21 K C 1.649 178.195 176.600 -0.091 0.000 1.050 21 K CA 1.120 57.381 56.287 -0.043 0.000 0.938 21 K CB -0.586 31.883 32.500 -0.053 0.000 0.718 21 K HN 0.470 nan 8.250 nan 0.000 0.442 22 N N 1.248 119.871 118.700 -0.128 0.000 2.058 22 N HA -0.100 4.640 4.740 0.001 0.000 0.191 22 N C 2.084 177.472 175.510 -0.203 0.000 1.037 22 N CA 0.954 53.819 53.050 -0.309 0.000 0.848 22 N CB -0.454 37.727 38.487 -0.510 0.000 1.021 22 N HN 0.093 nan 8.380 nan 0.000 0.422 23 L N 1.274 122.535 121.223 0.063 0.000 2.013 23 L HA -0.263 4.077 4.340 0.001 0.000 0.212 23 L C 2.728 179.678 176.870 0.135 0.000 1.073 23 L CA 1.516 56.506 54.840 0.250 0.000 0.753 23 L CB -0.618 41.576 42.059 0.225 0.000 0.890 23 L HN 0.274 nan 8.230 nan 0.000 0.432 24 Q N 0.630 120.465 119.800 0.058 0.000 2.112 24 Q HA -0.267 4.073 4.340 0.001 0.000 0.206 24 Q C 2.068 178.049 176.000 -0.032 0.000 0.987 24 Q CA 1.991 57.811 55.803 0.029 0.000 0.858 24 Q CB -0.044 28.699 28.738 0.009 0.000 0.905 24 Q HN 0.386 nan 8.270 nan 0.000 0.420 25 K N -0.958 119.358 120.400 -0.140 0.000 2.097 25 K HA -0.138 4.182 4.320 0.001 0.000 0.205 25 K C 1.314 177.670 176.600 -0.407 0.000 1.050 25 K CA 1.533 57.632 56.287 -0.314 0.000 0.938 25 K CB -0.033 32.158 32.500 -0.515 0.000 0.718 25 K HN 0.513 nan 8.250 nan 0.000 0.442 26 H N -0.618 118.421 119.070 -0.051 0.000 2.549 26 H HA 0.250 4.806 4.556 0.001 0.000 0.279 26 H C -0.310 175.101 175.328 0.138 0.000 1.018 26 H CA -0.146 55.908 56.048 0.010 0.000 1.175 26 H CB 0.318 30.025 29.762 -0.091 0.000 1.485 26 H HN -0.081 nan 8.280 nan 0.000 0.543 27 L N 3.375 124.717 121.223 0.199 0.000 2.296 27 L HA 0.360 4.701 4.340 0.001 0.000 0.286 27 L C -2.232 174.730 176.870 0.153 0.000 1.023 27 L CA -2.169 52.809 54.840 0.230 0.000 0.812 27 L CB 1.809 44.004 42.059 0.227 0.000 1.223 27 L HN -0.001 nan 8.230 nan 0.000 0.421 28 P HA 0.098 nan 4.420 nan 0.000 0.281 28 P C -0.443 176.930 177.300 0.121 0.000 1.252 28 P CA -0.167 63.001 63.100 0.113 0.000 0.778 28 P CB 1.051 32.811 31.700 0.100 0.000 0.895 29 N N 0.712 119.482 118.700 0.116 0.000 2.746 29 N HA -0.165 4.575 4.740 0.001 0.000 0.250 29 N C -1.252 174.379 175.510 0.201 0.000 1.055 29 N CA 0.417 53.553 53.050 0.143 0.000 0.699 29 N CB -1.699 36.865 38.487 0.127 0.000 0.919 29 N HN 0.558 nan 8.380 nan 0.000 0.548 30 C N 0.868 120.275 119.300 0.179 0.000 2.369 30 C HA 0.825 5.285 4.460 0.001 0.000 0.322 30 C C 0.399 175.486 174.990 0.160 0.000 1.258 30 C CA -0.211 58.916 59.018 0.183 0.000 1.487 30 C CB 0.778 28.607 27.740 0.148 0.000 2.165 30 C HN 0.496 nan 8.230 nan 0.000 0.483 31 S N 2.679 118.468 115.700 0.148 0.000 2.648 31 S HA 0.864 5.334 4.470 0.001 0.000 0.305 31 S C -1.026 173.559 174.600 -0.025 0.000 1.094 31 S CA -0.546 57.706 58.200 0.085 0.000 0.983 31 S CB 1.868 65.162 63.200 0.156 0.000 1.101 31 S HN 0.733 nan 8.310 nan 0.000 0.514 32 V N 2.018 121.926 119.914 -0.010 0.000 2.760 32 V HA 0.553 4.673 4.120 0.001 0.000 0.309 32 V C -1.085 175.013 176.094 0.006 0.000 1.077 32 V CA -0.528 61.765 62.300 -0.011 0.000 0.910 32 V CB 1.647 33.483 31.823 0.022 0.000 1.008 32 V HN 0.741 nan 8.190 nan 0.000 0.424 33 I N 2.578 123.154 120.570 0.010 0.000 2.466 33 I HA 0.485 4.655 4.170 0.001 0.000 0.289 33 I C -0.178 176.004 176.117 0.108 0.000 1.026 33 I CA -0.321 61.026 61.300 0.078 0.000 1.078 33 I CB 2.234 40.264 38.000 0.050 0.000 1.249 33 I HN 0.489 nan 8.210 nan 0.000 0.429 34 S N 4.389 120.184 115.700 0.158 0.000 2.442 34 S HA 0.150 4.621 4.470 0.001 0.000 0.297 34 S C 0.745 175.489 174.600 0.240 0.000 1.131 34 S CA -0.549 57.743 58.200 0.152 0.000 1.092 34 S CB 1.718 64.987 63.200 0.116 0.000 0.998 34 S HN 0.728 nan 8.310 nan 0.000 0.478 35 Q N 2.178 122.082 119.800 0.174 0.000 2.297 35 Q HA -0.180 4.160 4.340 0.001 0.000 0.208 35 Q C 0.430 176.521 176.000 0.153 0.000 0.981 35 Q CA 1.456 57.347 55.803 0.147 0.000 0.876 35 Q CB 0.038 28.785 28.738 0.015 0.000 0.921 35 Q HN 0.680 nan 8.270 nan 0.000 0.446 36 D N 0.398 120.908 120.400 0.183 0.000 2.347 36 D HA -0.091 4.550 4.640 0.001 0.000 0.215 36 D C 0.515 176.952 176.300 0.228 0.000 0.976 36 D CA 0.476 54.627 54.000 0.251 0.000 0.884 36 D CB 0.107 41.116 40.800 0.350 0.000 0.915 36 D HN 0.341 nan 8.370 nan 0.000 0.526 37 D N -0.185 120.258 120.400 0.072 0.000 2.349 37 D HA -0.018 4.622 4.640 0.001 0.000 0.224 37 D C 0.616 176.631 176.300 -0.476 0.000 1.029 37 D CA 0.239 54.118 54.000 -0.201 0.000 0.879 37 D CB 0.004 40.571 40.800 -0.388 0.000 0.906 37 D HN 0.256 nan 8.370 nan 0.000 0.528 38 F N -0.535 119.419 119.950 0.007 0.000 2.708 38 F HA 0.254 4.781 4.527 0.001 0.000 0.300 38 F C 0.323 176.102 175.800 -0.035 0.000 1.118 38 F CA -0.631 57.349 58.000 -0.034 0.000 1.307 38 F CB -0.079 38.858 39.000 -0.105 0.000 0.986 38 F HN -0.259 nan 8.300 nan 0.000 0.522 39 F N 1.719 121.772 119.950 0.171 0.000 2.456 39 F HA 0.199 4.727 4.527 0.001 0.000 0.358 39 F C 1.135 177.023 175.800 0.147 0.000 1.095 39 F CA -0.428 57.689 58.000 0.195 0.000 1.216 39 F CB 0.512 39.649 39.000 0.228 0.000 1.125 39 F HN -0.167 nan 8.300 nan 0.000 0.549 40 K N 5.239 125.848 120.400 0.348 0.000 2.380 40 K HA 0.093 4.413 4.320 0.001 0.000 0.267 40 K C -2.179 174.545 176.600 0.207 0.000 0.990 40 K CA -1.327 55.085 56.287 0.209 0.000 0.946 40 K CB -0.110 32.475 32.500 0.141 0.000 0.937 40 K HN 0.307 nan 8.250 nan 0.000 0.491 41 P HA -0.060 nan 4.420 nan 0.000 0.269 41 P C 0.162 177.522 177.300 0.101 0.000 1.215 41 P CA 0.204 63.372 63.100 0.113 0.000 0.780 41 P CB 0.710 32.454 31.700 0.074 0.000 0.898 42 E N 1.349 121.616 120.200 0.112 0.000 2.147 42 E HA -0.241 4.109 4.350 0.001 0.000 0.199 42 E C 1.754 178.380 176.600 0.043 0.000 1.005 42 E CA 2.116 58.580 56.400 0.106 0.000 0.810 42 E CB -0.180 29.580 29.700 0.100 0.000 0.736 42 E HN 0.557 nan 8.360 nan 0.000 0.460 43 S N -0.416 115.307 115.700 0.038 0.000 2.507 43 S HA -0.105 4.365 4.470 0.001 0.000 0.235 43 S C 1.389 175.997 174.600 0.014 0.000 0.988 43 S CA 0.889 59.102 58.200 0.022 0.000 0.944 43 S CB 0.028 63.242 63.200 0.024 0.000 0.762 43 S HN 0.273 nan 8.310 nan 0.000 0.526 44 E N -0.051 120.157 120.200 0.014 0.000 2.476 44 E HA 0.252 4.602 4.350 0.001 0.000 0.199 44 E C -0.231 176.354 176.600 -0.024 0.000 1.021 44 E CA -0.294 56.111 56.400 0.009 0.000 0.907 44 E CB 0.331 30.050 29.700 0.031 0.000 0.974 44 E HN 0.450 nan 8.360 nan 0.000 0.489 45 I N 1.964 122.490 120.570 -0.072 0.000 2.662 45 I HA 0.137 4.307 4.170 0.001 0.000 0.291 45 I C 0.619 176.670 176.117 -0.109 0.000 1.046 45 I CA 0.032 61.227 61.300 -0.174 0.000 1.361 45 I CB 0.729 38.463 38.000 -0.444 0.000 1.429 45 I HN -0.041 nan 8.210 nan 0.000 0.558 46 E N 1.947 122.086 120.200 -0.101 0.000 2.235 46 E HA 0.515 4.866 4.350 0.001 0.000 0.265 46 E C -0.590 175.989 176.600 -0.035 0.000 0.940 46 E CA -0.756 55.618 56.400 -0.044 0.000 0.819 46 E CB 2.018 31.710 29.700 -0.014 0.000 1.206 46 E HN 0.635 nan 8.360 nan 0.000 0.409 47 T N -0.938 113.614 114.554 -0.004 0.000 2.792 47 T HA 0.298 4.648 4.350 0.001 0.000 0.280 47 T C -0.347 174.373 174.700 0.032 0.000 0.990 47 T CA -1.131 60.982 62.100 0.023 0.000 0.960 47 T CB 0.932 69.812 68.868 0.019 0.000 0.939 47 T HN 0.439 nan 8.240 nan 0.000 0.439 48 D N 2.774 123.212 120.400 0.064 0.000 2.372 48 D HA 0.165 4.805 4.640 0.001 0.000 0.243 48 D C 1.265 177.584 176.300 0.031 0.000 1.297 48 D CA -0.661 53.380 54.000 0.068 0.000 0.958 48 D CB 0.672 41.549 40.800 0.128 0.000 1.114 48 D HN 0.605 nan 8.370 nan 0.000 0.496 49 K N -0.559 119.859 120.400 0.031 0.000 2.107 49 K HA -0.181 4.139 4.320 0.001 0.000 0.211 49 K C 0.864 177.442 176.600 -0.037 0.000 1.049 49 K CA 1.627 57.917 56.287 0.005 0.000 0.927 49 K CB -0.464 32.047 32.500 0.018 0.000 0.714 49 K HN 0.391 nan 8.250 nan 0.000 0.452 50 N N 0.383 119.044 118.700 -0.065 0.000 2.322 50 N HA 0.051 4.791 4.740 0.001 0.000 0.216 50 N C 0.199 175.475 175.510 -0.389 0.000 1.144 50 N CA 0.694 53.618 53.050 -0.209 0.000 0.830 50 N CB 0.989 39.342 38.487 -0.223 0.000 1.034 50 N HN 0.359 nan 8.380 nan 0.000 0.484 51 G N 1.167 109.850 108.800 -0.196 0.000 2.350 51 G HA2 -0.291 3.669 3.960 0.001 0.000 0.298 51 G HA3 -0.291 3.669 3.960 0.001 0.000 0.298 51 G C -0.472 174.359 174.900 -0.115 0.000 1.037 51 G CA -0.143 44.867 45.100 -0.149 0.000 1.074 51 G HN 0.423 nan 8.290 nan 0.000 0.511 52 F N -0.494 119.482 119.950 0.043 0.000 2.449 52 F HA 0.488 5.015 4.527 0.001 0.000 0.342 52 F C 1.093 176.891 175.800 -0.002 0.000 1.127 52 F CA -1.364 56.686 58.000 0.083 0.000 0.975 52 F CB 1.298 40.327 39.000 0.049 0.000 1.146 52 F HN -0.048 nan 8.300 nan 0.000 0.444 53 L N 4.557 125.951 121.223 0.285 0.000 2.490 53 L HA 0.036 4.376 4.340 0.001 0.000 0.274 53 L C 0.259 177.107 176.870 -0.037 0.000 1.201 53 L CA -0.283 54.627 54.840 0.117 0.000 0.869 53 L CB 0.359 42.541 42.059 0.206 0.000 1.123 53 L HN 0.499 nan 8.230 nan 0.000 0.484 54 Q N 4.247 123.976 119.800 -0.118 0.000 2.844 54 Q HA 0.056 4.397 4.340 0.001 0.000 0.235 54 Q C -0.127 175.943 176.000 0.116 0.000 1.336 54 Q CA 0.238 56.018 55.803 -0.039 0.000 1.026 54 Q CB 0.057 28.821 28.738 0.043 0.000 1.513 54 Q HN 0.585 nan 8.270 nan 0.000 0.577 55 Y N -0.202 120.326 120.300 0.380 0.000 2.503 55 Y HA 0.002 4.552 4.550 0.000 0.000 0.277 55 Y C 0.631 176.854 175.900 0.539 0.000 1.102 55 Y CA 0.250 58.584 58.100 0.390 0.000 1.261 55 Y CB 0.894 39.455 38.460 0.169 0.000 1.096 55 Y HN 0.330 nan 8.280 nan 0.000 0.546 56 D N 0.514 121.314 120.400 0.667 0.000 2.690 56 D HA 0.123 4.763 4.640 0.001 0.000 0.236 56 D C -0.633 175.860 176.300 0.322 0.000 1.218 56 D CA 0.302 54.607 54.000 0.508 0.000 0.829 56 D CB -0.117 40.734 40.800 0.085 0.000 1.009 56 D HN 0.014 nan 8.370 nan 0.000 0.482 57 V N -3.176 116.931 119.914 0.322 0.000 2.925 57 V HA 0.333 4.453 4.120 0.001 0.000 0.311 57 V C 1.169 177.319 176.094 0.094 0.000 1.104 57 V CA -1.003 61.384 62.300 0.145 0.000 0.954 57 V CB 1.859 33.774 31.823 0.154 0.000 1.022 57 V HN -0.075 nan 8.190 nan 0.000 0.427 58 L N 0.128 121.351 121.223 -0.000 0.000 2.187 58 L HA -0.111 4.230 4.340 0.001 0.000 0.213 58 L C 2.205 179.084 176.870 0.015 0.000 1.100 58 L CA 1.528 56.346 54.840 -0.037 0.000 0.765 58 L CB -0.256 41.807 42.059 0.006 0.000 0.904 58 L HN 0.847 nan 8.230 nan 0.000 0.437 59 E N -0.085 120.151 120.200 0.059 0.000 2.478 59 E HA -0.068 4.282 4.350 0.001 0.000 0.198 59 E C 1.666 178.311 176.600 0.075 0.000 1.046 59 E CA 0.739 57.176 56.400 0.062 0.000 0.870 59 E CB -0.045 29.692 29.700 0.062 0.000 0.818 59 E HN 0.386 nan 8.360 nan 0.000 0.527 60 A N -0.053 122.839 122.820 0.121 0.000 2.345 60 A HA 0.310 4.630 4.320 0.001 0.000 0.225 60 A C 0.038 177.757 177.584 0.225 0.000 1.243 60 A CA -0.020 52.127 52.037 0.182 0.000 0.875 60 A CB 0.049 19.224 19.000 0.291 0.000 0.929 60 A HN 0.108 nan 8.150 nan 0.000 0.502 61 L N 0.191 121.456 121.223 0.071 0.000 2.431 61 L HA 0.391 4.731 4.340 0.001 0.000 0.266 61 L C -0.383 176.481 176.870 -0.010 0.000 0.978 61 L CA -0.776 54.051 54.840 -0.021 0.000 0.822 61 L CB 1.746 43.679 42.059 -0.210 0.000 1.310 61 L HN 0.069 nan 8.230 nan 0.000 0.409 69 A N 1.916 124.762 122.820 0.042 0.000 1.969 69 A HA 0.213 4.534 4.320 0.001 0.000 0.218 69 A C 1.802 179.452 177.584 0.110 0.000 1.169 69 A CA 1.438 53.544 52.037 0.115 0.000 0.635 69 A CB -0.727 18.396 19.000 0.205 0.000 0.810 69 A HN 0.617 nan 8.150 nan 0.000 0.445 70 I N -0.424 120.162 120.570 0.027 0.000 2.286 70 I HA -0.177 3.993 4.170 0.001 0.000 0.245 70 I C 2.536 178.734 176.117 0.135 0.000 1.104 70 I CA 1.282 62.614 61.300 0.053 0.000 1.397 70 I CB -0.264 37.697 38.000 -0.065 0.000 1.072 70 I HN 0.206 nan 8.210 nan 0.000 0.417 71 S N 0.026 115.770 115.700 0.074 0.000 2.383 71 S HA -0.168 4.302 4.470 0.001 0.000 0.227 71 S C 2.153 176.809 174.600 0.094 0.000 1.026 71 S CA 1.192 59.434 58.200 0.070 0.000 0.981 71 S CB -0.389 62.829 63.200 0.031 0.000 0.818 71 S HN 0.483 nan 8.310 nan 0.000 0.472 72 C N 0.082 119.448 119.300 0.110 0.000 2.440 72 C HA 0.006 4.466 4.460 0.001 0.000 0.278 72 C C 1.564 176.626 174.990 0.120 0.000 1.295 72 C CA -0.733 58.347 59.018 0.102 0.000 1.738 72 C CB -1.035 26.772 27.740 0.111 0.000 1.987 72 C HN 0.754 nan 8.230 nan 0.000 0.492 76 S N 0.744 116.339 115.700 -0.175 0.000 2.489 76 S HA 0.311 4.782 4.470 0.001 0.000 0.228 76 S C 2.020 176.428 174.600 -0.320 0.000 0.995 76 S CA 0.548 58.681 58.200 -0.112 0.000 0.934 76 S CB 0.095 63.249 63.200 -0.077 0.000 0.771 76 S HN 0.541 nan 8.310 nan 0.000 0.522 77 A N 3.094 125.574 122.820 -0.567 0.000 1.898 77 A HA 0.027 4.348 4.320 0.001 0.000 0.216 77 A C 2.129 179.411 177.584 -0.502 0.000 1.181 77 A CA 0.829 52.461 52.037 -0.674 0.000 0.620 77 A CB -0.623 17.727 19.000 -1.083 0.000 0.819 77 A HN 0.605 nan 8.150 nan 0.000 0.442 78 R N 0.009 120.144 120.500 -0.610 0.000 2.416 78 R HA -0.013 4.328 4.340 0.001 0.000 0.205 78 R C -0.366 175.517 176.300 -0.695 0.000 1.150 78 R CA 0.543 56.285 56.100 -0.598 0.000 1.139 78 R CB -0.544 29.405 30.300 -0.584 0.000 0.861 78 R HN 0.646 nan 8.270 nan 0.000 0.480 93 P HA 0.319 nan 4.420 nan 0.000 0.265 93 P C -1.033 176.571 177.300 0.507 0.000 1.193 93 P CA 0.346 63.624 63.100 0.296 0.000 0.765 93 P CB 0.436 32.192 31.700 0.094 0.000 0.823 94 I N 3.483 124.358 120.570 0.508 0.000 2.436 94 I HA 0.358 4.529 4.170 0.001 0.000 0.289 94 I C -0.575 175.629 176.117 0.144 0.000 1.010 94 I CA -0.906 60.616 61.300 0.370 0.000 1.098 94 I CB 1.796 39.960 38.000 0.273 0.000 1.266 94 I HN 0.140 nan 8.210 nan 0.000 0.434 95 L N 8.244 129.353 121.223 -0.191 0.000 2.343 95 L HA 0.586 4.927 4.340 0.001 0.000 0.278 95 L C -0.920 175.832 176.870 -0.197 0.000 0.996 95 L CA -0.077 54.418 54.840 -0.575 0.000 0.831 95 L CB 1.183 42.375 42.059 -1.444 0.000 1.232 95 L HN 0.403 nan 8.230 nan 0.000 0.413 96 I N 6.378 126.891 120.570 -0.094 0.000 2.315 96 I HA 0.342 4.512 4.170 0.001 0.000 0.291 96 I C -0.452 175.675 176.117 0.016 0.000 1.006 96 I CA -0.273 61.044 61.300 0.028 0.000 1.265 96 I CB 1.186 39.223 38.000 0.063 0.000 1.387 96 I HN 0.511 nan 8.210 nan 0.000 0.475 97 I N 6.602 127.230 120.570 0.097 0.000 2.359 97 I HA 0.177 4.348 4.170 0.001 0.000 0.284 97 I C -0.236 175.940 176.117 0.097 0.000 1.018 97 I CA -0.544 60.825 61.300 0.115 0.000 1.173 97 I CB 1.113 39.265 38.000 0.253 0.000 1.326 97 I HN 0.573 nan 8.210 nan 0.000 0.462 98 E N 5.872 126.111 120.200 0.065 0.000 2.179 98 E HA 0.879 5.229 4.350 0.001 0.000 0.275 98 E C -0.384 176.245 176.600 0.048 0.000 0.945 98 E CA -0.740 55.687 56.400 0.045 0.000 0.792 98 E CB 2.038 31.770 29.700 0.052 0.000 1.125 98 E HN 0.654 nan 8.360 nan 0.000 0.397 99 G N 1.886 110.698 108.800 0.020 0.000 2.473 99 G HA2 0.246 4.207 3.960 0.001 0.000 0.298 99 G HA3 0.246 4.207 3.960 0.001 0.000 0.298 99 G C -0.383 174.536 174.900 0.032 0.000 1.575 99 G CA -0.525 44.610 45.100 0.059 0.000 0.846 99 G HN 0.688 nan 8.290 nan 0.000 0.585 100 F N 0.186 120.100 119.950 -0.060 0.000 2.546 100 F HA 0.485 5.012 4.527 0.001 0.000 0.298 100 F C 0.454 176.123 175.800 -0.218 0.000 1.120 100 F CA 0.268 58.234 58.000 -0.056 0.000 1.456 100 F CB 0.245 39.251 39.000 0.011 0.000 1.088 100 F HN 0.211 nan 8.300 nan 0.000 0.572 101 L N 1.618 122.225 121.223 -1.027 0.000 2.489 101 L HA 0.395 4.735 4.340 0.001 0.000 0.257 101 L C -0.390 176.129 176.870 -0.585 0.000 1.215 101 L CA -0.169 53.931 54.840 -1.233 0.000 0.915 101 L CB 1.263 42.396 42.059 -1.542 0.000 1.146 101 L HN 0.227 nan 8.230 nan 0.000 0.494 102 L N 0.591 121.650 121.223 -0.275 0.000 2.694 102 L HA 0.240 4.581 4.340 0.001 0.000 0.228 102 L C 0.740 177.809 176.870 0.333 0.000 1.048 102 L CA 0.243 55.053 54.840 -0.049 0.000 0.887 102 L CB 0.028 41.953 42.059 -0.223 0.000 1.265 102 L HN 0.275 nan 8.230 nan 0.000 0.492 103 F N 1.488 121.789 119.950 0.584 0.000 2.769 103 F HA 0.073 4.601 4.527 0.001 0.000 0.304 103 F C 1.555 177.648 175.800 0.487 0.000 1.158 103 F CA -0.182 58.172 58.000 0.590 0.000 1.398 103 F CB -0.749 38.451 39.000 0.332 0.000 1.094 103 F HN 0.291 nan 8.300 nan 0.000 0.553 104 N N -1.286 117.778 118.700 0.608 0.000 2.170 104 N HA -0.039 4.701 4.740 0.001 0.000 0.222 104 N C -0.608 175.102 175.510 0.333 0.000 1.218 104 N CA -0.164 53.139 53.050 0.422 0.000 0.889 104 N CB -0.364 38.392 38.487 0.449 0.000 1.083 104 N HN 0.214 nan 8.380 nan 0.000 0.520 105 Y N 2.802 123.225 120.300 0.204 0.000 2.593 105 Y HA 0.376 4.926 4.550 0.001 0.000 0.331 105 Y C 1.091 177.053 175.900 0.103 0.000 0.986 105 Y CA -0.933 57.223 58.100 0.092 0.000 1.262 105 Y CB 0.882 39.356 38.460 0.024 0.000 1.098 105 Y HN -0.264 nan 8.280 nan 0.000 0.506 106 K N 4.240 124.533 120.400 -0.178 0.000 2.077 106 K HA -0.169 4.151 4.320 0.001 0.000 0.213 106 K C -0.828 175.617 176.600 -0.258 0.000 1.051 106 K CA 1.782 57.973 56.287 -0.160 0.000 0.929 106 K CB -1.566 30.837 32.500 -0.162 0.000 0.715 106 K HN 0.537 nan 8.250 nan 0.000 0.451 107 P HA -0.100 nan 4.420 nan 0.000 0.220 107 P C 1.305 178.436 177.300 -0.281 0.000 1.144 107 P CA 0.995 63.896 63.100 -0.332 0.000 0.800 107 P CB 0.034 31.517 31.700 -0.362 0.000 0.772 108 L N -1.472 119.593 121.223 -0.262 0.000 2.375 108 L HA -0.034 4.306 4.340 0.001 0.000 0.215 108 L C 1.700 178.070 176.870 -0.834 0.000 1.108 108 L CA 0.627 55.132 54.840 -0.559 0.000 0.830 108 L CB -0.635 41.115 42.059 -0.514 0.000 0.959 108 L HN -0.111 nan 8.230 nan 0.000 0.457 109 D N 0.007 120.129 120.400 -0.463 0.000 2.149 109 D HA -0.210 4.430 4.640 0.001 0.000 0.194 109 D C 1.777 177.663 176.300 -0.691 0.000 1.001 109 D CA 2.056 55.667 54.000 -0.648 0.000 0.849 109 D CB -0.399 40.221 40.800 -0.300 0.000 0.939 109 D HN 0.323 nan 8.370 nan 0.000 0.449 110 T N -2.166 112.112 114.554 -0.461 0.000 3.312 110 T HA 0.321 4.671 4.350 0.001 0.000 0.251 110 T C 1.430 175.917 174.700 -0.355 0.000 1.012 110 T CA -0.141 61.750 62.100 -0.347 0.000 0.925 110 T CB -0.378 68.355 68.868 -0.225 0.000 1.049 110 T HN 0.143 nan 8.240 nan 0.000 0.583 111 I N -1.913 118.349 120.570 -0.514 0.000 4.607 111 I HA 0.319 4.489 4.170 0.001 0.000 0.324 111 I C 0.226 176.121 176.117 -0.370 0.000 1.279 111 I CA -0.881 60.146 61.300 -0.455 0.000 1.286 111 I CB 0.542 38.209 38.000 -0.556 0.000 1.265 111 I HN 0.292 nan 8.210 nan 0.000 0.446 112 W N 2.677 123.791 121.300 -0.310 0.000 2.170 112 W HA 0.036 4.697 4.660 0.001 0.000 0.342 112 W C 1.332 177.638 176.519 -0.355 0.000 1.294 112 W CA -0.351 56.809 57.345 -0.309 0.000 1.246 112 W CB 0.302 29.529 29.460 -0.387 0.000 1.156 112 W HN -0.002 nan 8.180 nan 0.000 0.572 113 N N 0.798 119.422 118.700 -0.127 0.000 2.460 113 N HA 0.101 4.841 4.740 0.001 0.000 0.193 113 N C -0.167 175.155 175.510 -0.314 0.000 1.080 113 N CA 0.341 53.125 53.050 -0.443 0.000 0.869 113 N CB 0.457 38.228 38.487 -1.194 0.000 1.201 113 N HN 0.280 nan 8.380 nan 0.000 0.457 114 R N -0.259 120.125 120.500 -0.192 0.000 2.604 114 R HA 0.421 4.761 4.340 0.001 0.000 0.270 114 R C -1.727 174.417 176.300 -0.259 0.000 1.052 114 R CA -0.270 55.738 56.100 -0.153 0.000 0.902 114 R CB 1.545 31.890 30.300 0.074 0.000 1.233 114 R HN -0.204 nan 8.270 nan 0.000 0.455 115 S N 2.607 118.023 115.700 -0.475 0.000 2.561 115 S HA 0.579 5.049 4.470 0.001 0.000 0.303 115 S C -1.566 172.658 174.600 -0.627 0.000 1.110 115 S CA -0.591 57.295 58.200 -0.523 0.000 1.034 115 S CB 0.838 63.634 63.200 -0.673 0.000 1.010 115 S HN 0.422 nan 8.310 nan 0.000 0.482 116 Y N 1.248 121.555 120.300 0.012 0.000 2.446 116 Y HA 0.652 5.202 4.550 0.001 0.000 0.345 116 Y C -0.721 175.280 175.900 0.168 0.000 0.984 116 Y CA -1.010 57.106 58.100 0.027 0.000 1.058 116 Y CB 1.439 39.927 38.460 0.048 0.000 1.220 116 Y HN 0.686 nan 8.280 nan 0.000 0.455 117 F N 3.944 123.917 119.950 0.038 0.000 2.539 117 F HA 0.562 5.089 4.527 0.001 0.000 0.328 117 F C -1.520 174.372 175.800 0.153 0.000 1.148 117 F CA -0.826 57.222 58.000 0.080 0.000 0.940 117 F CB 0.761 39.641 39.000 -0.199 0.000 1.194 117 F HN 0.345 nan 8.300 nan 0.000 0.438 118 L N 5.392 126.463 121.223 -0.253 0.000 2.305 118 L HA 0.453 4.794 4.340 0.001 0.000 0.281 118 L C -0.121 176.702 176.870 -0.079 0.000 1.085 118 L CA -0.135 54.654 54.840 -0.085 0.000 0.813 118 L CB 1.417 43.431 42.059 -0.076 0.000 1.157 118 L HN 0.578 nan 8.230 nan 0.000 0.436 119 T N 4.274 118.913 114.554 0.142 0.000 2.792 119 T HA 0.591 4.941 4.350 0.001 0.000 0.280 119 T C -0.739 174.057 174.700 0.160 0.000 0.990 119 T CA -0.325 61.908 62.100 0.222 0.000 0.960 119 T CB 1.730 70.808 68.868 0.349 0.000 0.939 119 T HN 0.210 nan 8.240 nan 0.000 0.439 120 I N 4.527 125.188 120.570 0.152 0.000 2.608 120 I HA 0.545 4.715 4.170 0.001 0.000 0.295 120 I C -2.467 173.772 176.117 0.203 0.000 1.049 120 I CA -2.462 58.917 61.300 0.131 0.000 1.063 120 I CB 1.968 40.013 38.000 0.075 0.000 1.248 120 I HN 0.386 nan 8.210 nan 0.000 0.424 121 P HA 0.063 nan 4.420 nan 0.000 0.271 121 P C 0.008 177.376 177.300 0.114 0.000 1.233 121 P CA 0.147 63.355 63.100 0.179 0.000 0.789 121 P CB 0.279 32.042 31.700 0.106 0.000 0.951 122 Y N 1.459 121.711 120.300 -0.081 0.000 2.207 122 Y HA -0.263 4.287 4.550 0.000 0.000 0.287 122 Y C 1.705 177.402 175.900 -0.339 0.000 1.156 122 Y CA 1.926 59.706 58.100 -0.534 0.000 1.182 122 Y CB -0.211 37.892 38.460 -0.595 0.000 0.979 122 Y HN 0.352 nan 8.280 nan 0.000 0.521 123 E N 0.003 120.062 120.200 -0.234 0.000 2.107 123 E HA -0.144 4.207 4.350 0.001 0.000 0.191 123 E C 2.002 178.433 176.600 -0.282 0.000 0.982 123 E CA 1.279 57.507 56.400 -0.286 0.000 0.809 123 E CB -0.258 29.395 29.700 -0.078 0.000 0.756 123 E HN 0.468 nan 8.360 nan 0.000 0.459 124 E N 0.260 120.358 120.200 -0.170 0.000 2.107 124 E HA -0.115 4.236 4.350 0.001 0.000 0.191 124 E C 1.862 178.370 176.600 -0.153 0.000 0.982 124 E CA 0.854 57.179 56.400 -0.125 0.000 0.809 124 E CB -0.528 29.144 29.700 -0.047 0.000 0.756 124 E HN 0.312 nan 8.360 nan 0.000 0.459 125 C N 0.400 119.606 119.300 -0.157 0.000 2.446 125 C HA 0.035 4.495 4.460 0.001 0.000 0.277 125 C C 2.604 177.406 174.990 -0.312 0.000 1.275 125 C CA 1.398 60.366 59.018 -0.083 0.000 1.727 125 C CB -0.896 26.920 27.740 0.126 0.000 2.010 125 C HN 0.498 nan 8.230 nan 0.000 0.486 126 K N 0.230 120.202 120.400 -0.713 0.000 2.057 126 K HA -0.172 4.148 4.320 0.001 0.000 0.207 126 K C 2.579 178.745 176.600 -0.723 0.000 1.049 126 K CA 1.380 56.848 56.287 -1.365 0.000 0.931 126 K CB -0.419 31.244 32.500 -1.397 0.000 0.714 126 K HN 0.524 nan 8.250 nan 0.000 0.440 127 R N 0.591 120.821 120.500 -0.449 0.000 2.062 127 R HA -0.090 4.251 4.340 0.001 0.000 0.231 127 R C 2.283 178.467 176.300 -0.193 0.000 1.136 127 R CA 1.460 57.398 56.100 -0.271 0.000 0.948 127 R CB -0.061 30.120 30.300 -0.197 0.000 0.845 127 R HN 0.166 nan 8.270 nan 0.000 0.430 128 R N -0.115 120.289 120.500 -0.161 0.000 2.091 128 R HA -0.163 4.177 4.340 0.001 0.000 0.238 128 R C 2.427 178.685 176.300 -0.071 0.000 1.136 128 R CA 1.717 57.761 56.100 -0.093 0.000 0.959 128 R CB -0.369 29.895 30.300 -0.059 0.000 0.856 128 R HN 0.128 nan 8.270 nan 0.000 0.437 129 R N 1.216 121.657 120.500 -0.097 0.000 2.152 129 R HA -0.088 4.252 4.340 0.001 0.000 0.232 129 R C 1.851 178.163 176.300 0.021 0.000 1.117 129 R CA 1.836 57.938 56.100 0.004 0.000 0.981 129 R CB -0.101 30.161 30.300 -0.064 0.000 0.870 129 R HN 0.240 nan 8.270 nan 0.000 0.451 130 S N -1.796 113.850 115.700 -0.091 0.000 2.593 130 S HA -0.036 4.435 4.470 0.001 0.000 0.217 130 S C 1.374 175.949 174.600 -0.042 0.000 0.966 130 S CA 0.487 58.650 58.200 -0.061 0.000 0.914 130 S CB 0.125 63.256 63.200 -0.115 0.000 0.776 130 S HN 0.462 nan 8.310 nan 0.000 0.523 131 T N -1.158 113.367 114.554 -0.047 0.000 3.086 131 T HA 0.304 4.655 4.350 0.001 0.000 0.250 131 T C 0.436 175.092 174.700 -0.073 0.000 1.074 131 T CA -0.501 61.565 62.100 -0.058 0.000 0.988 131 T CB -0.119 68.711 68.868 -0.063 0.000 0.988 131 T HN 0.369 nan 8.240 nan 0.000 0.530 132 R N 0.896 121.353 120.500 -0.071 0.000 2.494 132 R HA 0.603 4.943 4.340 0.001 0.000 0.305 132 R C -1.655 174.548 176.300 -0.162 0.000 0.959 132 R CA -0.631 55.354 56.100 -0.192 0.000 0.864 132 R CB 1.788 31.879 30.300 -0.349 0.000 1.159 132 R HN 0.103 nan 8.270 nan 0.000 0.446 133 V N 5.947 125.742 119.914 -0.198 0.000 2.348 133 V HA 0.281 4.401 4.120 0.001 0.000 0.270 133 V C -0.513 175.460 176.094 -0.202 0.000 1.037 133 V CA -0.507 61.731 62.300 -0.103 0.000 0.872 133 V CB 0.350 32.124 31.823 -0.081 0.000 1.002 133 V HN 0.647 nan 8.190 nan 0.000 0.464 134 Y N 2.019 122.248 120.300 -0.118 0.000 2.340 134 Y HA 0.380 4.930 4.550 0.001 0.000 0.327 134 Y C 0.902 176.695 175.900 -0.177 0.000 1.321 134 Y CA -0.196 57.803 58.100 -0.167 0.000 1.433 134 Y CB 0.460 38.788 38.460 -0.220 0.000 1.373 134 Y HN 0.451 nan 8.280 nan 0.000 0.538 135 Q N 2.091 121.857 119.800 -0.056 0.000 2.319 135 Q HA 0.170 4.511 4.340 0.001 0.000 0.173 135 Q C -2.331 173.598 176.000 -0.118 0.000 1.112 135 Q CA -1.528 54.222 55.803 -0.089 0.000 1.144 135 Q CB -0.803 27.882 28.738 -0.088 0.000 1.765 135 Q HN 0.403 nan 8.270 nan 0.000 0.594 136 P HA -0.167 nan 4.420 nan 0.000 0.169 136 P C -2.510 174.688 177.300 -0.171 0.000 0.878 136 P CA 0.036 63.061 63.100 -0.124 0.000 0.999 136 P CB -0.968 30.684 31.700 -0.079 0.000 1.234 137 P HA 0.020 nan 4.420 nan 0.000 0.267 137 P C 0.012 177.214 177.300 -0.163 0.000 1.200 137 P CA 0.429 63.484 63.100 -0.076 0.000 0.772 137 P CB 0.358 32.033 31.700 -0.041 0.000 0.855 138 D N 0.882 121.208 120.400 -0.124 0.000 2.472 138 D HA 0.019 4.659 4.640 0.001 0.000 0.248 138 D C 0.729 176.989 176.300 -0.068 0.000 1.174 138 D CA 0.628 54.529 54.000 -0.165 0.000 0.883 138 D CB 0.112 40.944 40.800 0.053 0.000 1.149 138 D HN 0.277 nan 8.370 nan 0.000 0.488 139 S N 2.616 118.260 115.700 -0.093 0.000 2.617 139 S HA 0.398 4.868 4.470 0.001 0.000 0.259 139 S C -2.474 172.250 174.600 0.207 0.000 1.301 139 S CA -1.278 56.971 58.200 0.081 0.000 0.984 139 S CB 0.489 63.781 63.200 0.152 0.000 0.954 139 S HN 0.104 nan 8.310 nan 0.000 0.572 140 P HA 0.317 nan 4.420 nan 0.000 0.271 140 P C 0.701 178.179 177.300 0.297 0.000 1.233 140 P CA 0.991 64.205 63.100 0.190 0.000 0.764 140 P CB 0.197 31.973 31.700 0.126 0.000 0.825 141 G N 2.594 111.563 108.800 0.281 0.000 2.176 141 G HA2 -0.358 3.603 3.960 0.001 0.000 0.252 141 G HA3 -0.358 3.603 3.960 0.001 0.000 0.252 141 G C 0.646 175.754 174.900 0.347 0.000 1.024 141 G CA 0.183 45.472 45.100 0.315 0.000 0.755 141 G HN 0.514 nan 8.290 nan 0.000 0.507 142 Y N -0.266 120.139 120.300 0.175 0.000 2.263 142 Y HA 0.174 4.724 4.550 0.000 0.000 0.292 142 Y C 2.304 178.147 175.900 -0.095 0.000 1.130 142 Y CA 1.918 59.979 58.100 -0.064 0.000 1.179 142 Y CB -0.394 38.094 38.460 0.047 0.000 0.998 142 Y HN 0.334 nan 8.280 nan 0.000 0.532 143 F N 1.244 121.174 119.950 -0.033 0.000 2.069 143 F HA -0.257 4.270 4.527 0.000 0.000 0.298 143 F C 2.137 177.932 175.800 -0.009 0.000 1.113 143 F CA 2.433 60.397 58.000 -0.060 0.000 1.214 143 F CB -0.504 38.491 39.000 -0.008 0.000 0.978 143 F HN 0.087 nan 8.300 nan 0.000 0.474 144 D N -0.590 119.880 120.400 0.116 0.000 2.183 144 D HA -0.067 4.573 4.640 0.001 0.000 0.203 144 D C 2.326 178.619 176.300 -0.012 0.000 0.969 144 D CA 1.384 55.447 54.000 0.104 0.000 0.842 144 D CB -0.665 40.268 40.800 0.222 0.000 0.957 144 D HN 0.469 nan 8.370 nan 0.000 0.484 145 G N -1.069 107.646 108.800 -0.140 0.000 2.623 145 G HA2 -0.157 3.803 3.960 0.001 0.000 0.214 145 G HA3 -0.157 3.803 3.960 0.001 0.000 0.214 145 G C 1.300 175.905 174.900 -0.492 0.000 1.138 145 G CA 0.562 45.513 45.100 -0.248 0.000 0.794 145 G HN 0.302 nan 8.290 nan 0.000 0.535 146 H N -2.094 116.501 119.070 -0.791 0.000 2.237 146 H HA 0.181 4.737 4.556 0.001 0.000 0.187 146 H C 2.177 177.199 175.328 -0.509 0.000 0.879 146 H CA 0.542 56.176 56.048 -0.690 0.000 0.932 146 H CB 0.141 29.280 29.762 -1.038 0.000 1.159 146 H HN -0.055 nan 8.280 nan 0.000 0.388 147 V N 0.784 120.310 119.914 -0.646 0.000 2.261 147 V HA -0.243 3.877 4.120 0.001 0.000 0.246 147 V C 2.291 178.172 176.094 -0.355 0.000 1.047 147 V CA 2.157 64.164 62.300 -0.489 0.000 1.015 147 V CB -0.723 30.870 31.823 -0.383 0.000 0.642 147 V HN 0.556 nan 8.190 nan 0.000 0.446 148 W N 1.144 122.036 121.300 -0.679 0.000 2.379 148 W HA -0.004 4.656 4.660 0.001 0.000 0.307 148 W C -1.121 175.319 176.519 -0.131 0.000 1.200 148 W CA 0.609 57.724 57.345 -0.383 0.000 1.297 148 W CB -0.955 28.284 29.460 -0.369 0.000 1.140 148 W HN 0.281 nan 8.180 nan 0.000 0.507 152 L N 1.866 122.717 121.223 -0.619 0.000 2.131 152 L HA -0.139 4.202 4.340 0.001 0.000 0.210 152 L C 2.364 179.017 176.870 -0.362 0.000 1.092 152 L CA 2.177 56.660 54.840 -0.596 0.000 0.759 152 L CB -0.378 41.430 42.059 -0.418 0.000 0.903 152 L HN 0.262 nan 8.230 nan 0.000 0.435 153 K N -0.432 119.833 120.400 -0.225 0.000 2.148 153 K HA -0.240 4.080 4.320 0.001 0.000 0.204 153 K C 2.291 178.852 176.600 -0.065 0.000 1.050 153 K CA 1.197 57.412 56.287 -0.120 0.000 0.942 153 K CB -0.145 32.313 32.500 -0.070 0.000 0.724 153 K HN 0.183 nan 8.250 nan 0.000 0.446 154 Y N 1.208 121.375 120.300 -0.220 0.000 2.263 154 Y HA -0.018 4.532 4.550 0.001 0.000 0.292 154 Y C 1.866 177.639 175.900 -0.212 0.000 1.130 154 Y CA 1.028 59.033 58.100 -0.159 0.000 1.179 154 Y CB -0.032 38.374 38.460 -0.089 0.000 0.998 154 Y HN -0.041 nan 8.280 nan 0.000 0.532 155 R N 0.730 120.926 120.500 -0.507 0.000 2.096 155 R HA -0.180 4.160 4.340 0.001 0.000 0.235 155 R C 2.300 178.360 176.300 -0.399 0.000 1.127 155 R CA 1.614 57.357 56.100 -0.596 0.000 0.968 155 R CB -0.904 29.026 30.300 -0.618 0.000 0.861 155 R HN 0.568 nan 8.270 nan 0.000 0.440 156 Q N 0.490 120.117 119.800 -0.287 0.000 2.046 156 Q HA -0.082 4.258 4.340 0.001 0.000 0.200 156 Q C 0.105 176.008 176.000 -0.161 0.000 0.975 156 Q CA 1.120 56.804 55.803 -0.198 0.000 0.836 156 Q CB 0.219 28.870 28.738 -0.146 0.000 0.896 156 Q HN 0.399 nan 8.270 nan 0.000 0.428 160 D N 0.925 121.230 120.400 -0.158 0.000 2.301 160 D HA 0.072 4.713 4.640 0.001 0.000 0.206 160 D C 0.780 176.986 176.300 -0.157 0.000 0.979 160 D CA 0.109 54.037 54.000 -0.119 0.000 0.874 160 D CB 0.804 41.563 40.800 -0.067 0.000 0.968 160 D HN 0.243 nan 8.370 nan 0.000 0.510 161 I N 2.664 123.067 120.570 -0.279 0.000 3.184 161 I HA -0.195 3.976 4.170 0.001 0.000 0.333 161 I C 1.915 177.825 176.117 -0.346 0.000 1.214 161 I CA 0.755 61.747 61.300 -0.513 0.000 1.465 161 I CB 0.527 37.964 38.000 -0.939 0.000 1.308 161 I HN 0.094 nan 8.210 nan 0.000 0.525 162 T N 2.415 116.886 114.554 -0.138 0.000 3.037 162 T HA 0.026 4.377 4.350 0.001 0.000 0.252 162 T C 0.213 174.950 174.700 0.061 0.000 1.073 162 T CA -0.550 61.552 62.100 0.003 0.000 1.091 162 T CB -0.023 68.913 68.868 0.113 0.000 0.935 162 T HN 0.688 nan 8.240 nan 0.000 0.488 163 W N 1.201 122.461 121.300 -0.067 0.000 2.225 163 W HA 0.685 5.346 4.660 0.001 0.000 0.377 163 W C -0.058 176.380 176.519 -0.134 0.000 1.418 163 W CA -1.298 55.996 57.345 -0.085 0.000 1.562 163 W CB 0.580 29.999 29.460 -0.068 0.000 1.297 163 W HN -0.044 nan 8.180 nan 0.000 0.686 164 E N 1.146 121.405 120.200 0.098 0.000 2.130 164 E HA 0.327 4.677 4.350 0.001 0.000 0.284 164 E C -1.442 175.041 176.600 -0.195 0.000 1.018 164 E CA -0.527 55.818 56.400 -0.092 0.000 0.817 164 E CB 1.166 30.851 29.700 -0.025 0.000 1.078 164 E HN 0.416 nan 8.360 nan 0.000 0.396 165 V N 5.332 124.997 119.914 -0.414 0.000 2.398 165 V HA 0.184 4.305 4.120 0.001 0.000 0.286 165 V C -0.094 175.718 176.094 -0.470 0.000 1.026 165 V CA -0.792 61.147 62.300 -0.601 0.000 0.868 165 V CB 1.783 33.043 31.823 -0.938 0.000 0.982 165 V HN 0.492 nan 8.190 nan 0.000 0.443 166 V N 6.288 125.953 119.914 -0.415 0.000 2.368 166 V HA 0.289 4.409 4.120 0.001 0.000 0.266 166 V C -0.468 175.571 176.094 -0.091 0.000 1.045 166 V CA -0.515 61.693 62.300 -0.153 0.000 0.899 166 V CB 0.199 31.974 31.823 -0.081 0.000 1.006 166 V HN 0.678 nan 8.190 nan 0.000 0.470 167 Y N 5.367 125.738 120.300 0.118 0.000 2.319 167 Y HA 0.535 5.085 4.550 0.001 0.000 0.328 167 Y C 0.372 176.386 175.900 0.191 0.000 1.133 167 Y CA -0.248 57.970 58.100 0.197 0.000 1.265 167 Y CB 0.785 39.333 38.460 0.147 0.000 1.218 167 Y HN 0.426 nan 8.280 nan 0.000 0.508 168 L N 2.590 124.003 121.223 0.317 0.000 2.333 168 L HA 0.415 4.756 4.340 0.001 0.000 0.269 168 L C -0.648 176.340 176.870 0.197 0.000 1.010 168 L CA -1.131 53.838 54.840 0.216 0.000 0.818 168 L CB 1.639 43.793 42.059 0.158 0.000 1.306 168 L HN 0.481 nan 8.230 nan 0.000 0.430 169 D N 0.859 121.344 120.400 0.143 0.000 2.396 169 D HA 0.201 4.842 4.640 0.001 0.000 0.225 169 D C 0.870 177.224 176.300 0.091 0.000 1.121 169 D CA -0.167 53.906 54.000 0.121 0.000 0.853 169 D CB 1.964 42.823 40.800 0.099 0.000 1.043 169 D HN 0.690 nan 8.370 nan 0.000 0.500 170 G N 2.188 111.041 108.800 0.087 0.000 2.776 170 G HA2 -0.175 3.785 3.960 0.001 0.000 0.209 170 G HA3 -0.175 3.785 3.960 0.001 0.000 0.209 170 G C 1.367 176.296 174.900 0.048 0.000 1.145 170 G CA 1.071 46.206 45.100 0.058 0.000 0.791 170 G HN 0.560 nan 8.290 nan 0.000 0.530 171 T N -1.883 112.704 114.554 0.054 0.000 3.054 171 T HA 0.216 4.566 4.350 0.001 0.000 0.259 171 T C 1.317 176.039 174.700 0.036 0.000 1.092 171 T CA 0.019 62.144 62.100 0.041 0.000 1.121 171 T CB 0.182 69.077 68.868 0.045 0.000 0.912 171 T HN 0.152 nan 8.240 nan 0.000 0.489 172 K N 1.780 122.206 120.400 0.044 0.000 2.185 172 K HA 0.224 4.544 4.320 0.001 0.000 0.245 172 K C 0.675 177.296 176.600 0.034 0.000 1.035 172 K CA -0.091 56.220 56.287 0.040 0.000 0.847 172 K CB 0.091 32.620 32.500 0.047 0.000 1.056 172 K HN 0.298 nan 8.250 nan 0.000 0.518 173 S N 0.012 115.731 115.700 0.033 0.000 2.584 173 S HA -0.067 4.403 4.470 0.001 0.000 0.270 173 S C 1.166 175.790 174.600 0.039 0.000 1.346 173 S CA -0.029 58.190 58.200 0.031 0.000 1.018 173 S CB 1.024 64.243 63.200 0.032 0.000 0.899 173 S HN 0.655 nan 8.310 nan 0.000 0.542 174 E N 1.318 121.538 120.200 0.033 0.000 2.107 174 E HA -0.150 4.200 4.350 0.001 0.000 0.191 174 E C 1.704 178.348 176.600 0.074 0.000 0.982 174 E CA 1.394 57.816 56.400 0.037 0.000 0.809 174 E CB -0.107 29.599 29.700 0.010 0.000 0.756 174 E HN 0.913 nan 8.360 nan 0.000 0.459 175 E N -0.041 120.205 120.200 0.076 0.000 2.230 175 E HA -0.130 4.221 4.350 0.001 0.000 0.192 175 E C 1.376 178.065 176.600 0.147 0.000 0.987 175 E CA 1.114 57.599 56.400 0.141 0.000 0.841 175 E CB -0.021 29.735 29.700 0.094 0.000 0.783 175 E HN 0.118 nan 8.360 nan 0.000 0.481 176 D N 1.046 121.495 120.400 0.082 0.000 2.117 176 D HA -0.074 4.566 4.640 0.001 0.000 0.198 176 D C 1.927 178.254 176.300 0.044 0.000 0.982 176 D CA 0.894 54.926 54.000 0.052 0.000 0.828 176 D CB -0.064 40.760 40.800 0.040 0.000 0.967 176 D HN 0.179 nan 8.370 nan 0.000 0.464 177 L N -0.291 120.969 121.223 0.061 0.000 2.027 177 L HA -0.125 4.215 4.340 0.001 0.000 0.206 177 L C 2.227 179.120 176.870 0.039 0.000 1.074 177 L CA 0.707 55.573 54.840 0.045 0.000 0.745 177 L CB -0.391 41.699 42.059 0.052 0.000 0.898 177 L HN 0.031 nan 8.230 nan 0.000 0.433 178 F N 0.797 120.720 119.950 -0.045 0.000 2.091 178 F HA -0.265 4.262 4.527 0.001 0.000 0.299 178 F C 2.127 177.912 175.800 -0.025 0.000 1.103 178 F CA 1.679 59.641 58.000 -0.063 0.000 1.228 178 F CB -0.451 38.497 39.000 -0.087 0.000 0.984 178 F HN -0.113 nan 8.300 nan 0.000 0.477 179 L N -0.004 121.019 121.223 -0.334 0.000 2.093 179 L HA -0.219 4.121 4.340 0.001 0.000 0.208 179 L C 2.699 179.452 176.870 -0.194 0.000 1.085 179 L CA 1.737 56.363 54.840 -0.357 0.000 0.755 179 L CB -0.902 41.082 42.059 -0.127 0.000 0.904 179 L HN 0.317 nan 8.230 nan 0.000 0.435 180 Q N 0.018 119.752 119.800 -0.110 0.000 2.096 180 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 180 Q C 2.176 178.127 176.000 -0.082 0.000 0.982 180 Q CA 2.048 57.815 55.803 -0.060 0.000 0.850 180 Q CB 0.065 28.794 28.738 -0.014 0.000 0.901 180 Q HN 0.360 nan 8.270 nan 0.000 0.422 181 V N 0.001 119.816 119.914 -0.164 0.000 2.379 181 V HA -0.229 3.891 4.120 0.001 0.000 0.245 181 V C 1.954 177.974 176.094 -0.123 0.000 1.044 181 V CA 1.795 63.940 62.300 -0.259 0.000 1.036 181 V CB -0.852 30.700 31.823 -0.452 0.000 0.664 181 V HN 0.466 nan 8.190 nan 0.000 0.453 182 Y N 1.206 121.278 120.300 -0.379 0.000 2.128 182 Y HA -0.304 4.246 4.550 0.001 0.000 0.284 182 Y C 2.685 178.457 175.900 -0.214 0.000 1.154 182 Y CA 2.092 59.967 58.100 -0.375 0.000 1.149 182 Y CB 0.120 38.120 38.460 -0.767 0.000 0.976 182 Y HN 0.347 nan 8.280 nan 0.000 0.505 183 E N -0.116 119.974 120.200 -0.184 0.000 2.013 183 E HA -0.314 4.036 4.350 0.001 0.000 0.202 183 E C 1.860 178.383 176.600 -0.127 0.000 1.018 183 E CA 1.467 57.755 56.400 -0.186 0.000 0.834 183 E CB -0.435 29.205 29.700 -0.101 0.000 0.770 183 E HN 0.422 nan 8.360 nan 0.000 0.459 184 D N 0.550 120.927 120.400 -0.037 0.000 2.170 184 D HA -0.199 4.441 4.640 0.001 0.000 0.193 184 D C 1.813 178.136 176.300 0.040 0.000 1.004 184 D CA 0.919 54.943 54.000 0.041 0.000 0.860 184 D CB -0.140 40.754 40.800 0.156 0.000 0.931 184 D HN -0.003 nan 8.370 nan 0.000 0.448 185 L N 0.077 121.315 121.223 0.024 0.000 2.191 185 L HA -0.020 4.320 4.340 0.001 0.000 0.212 185 L C 2.121 178.897 176.870 -0.157 0.000 1.103 185 L CA 1.085 55.921 54.840 -0.007 0.000 0.769 185 L CB -0.226 41.858 42.059 0.042 0.000 0.908 185 L HN 0.251 nan 8.230 nan 0.000 0.438 186 I N -2.231 118.223 120.570 -0.194 0.000 3.035 186 I HA -0.115 4.055 4.170 0.001 0.000 0.271 186 I C 1.556 177.587 176.117 -0.143 0.000 1.190 186 I CA 0.253 61.425 61.300 -0.214 0.000 1.472 186 I CB -0.152 37.672 38.000 -0.292 0.000 1.116 186 I HN 0.174 nan 8.210 nan 0.000 0.443 187 Q N 0.855 120.593 119.800 -0.103 0.000 2.431 187 Q HA -0.018 4.322 4.340 0.001 0.000 0.210 187 Q C 1.243 177.227 176.000 -0.027 0.000 0.958 187 Q CA 0.482 56.252 55.803 -0.056 0.000 0.957 187 Q CB 0.282 29.000 28.738 -0.034 0.000 1.007 187 Q HN 0.408 nan 8.270 nan 0.000 0.511 188 E N -0.545 119.624 120.200 -0.051 0.000 2.399 188 E HA 0.098 4.448 4.350 0.001 0.000 0.206 188 E C 1.472 178.009 176.600 -0.104 0.000 0.812 188 E CA 0.176 56.568 56.400 -0.014 0.000 1.138 188 E CB 0.424 30.166 29.700 0.070 0.000 1.140 188 E HN 0.292 nan 8.360 nan 0.000 0.536 189 L N 0.921 122.013 121.223 -0.219 0.000 2.418 189 L HA 0.096 4.436 4.340 0.001 0.000 0.218 189 L C 2.325 179.128 176.870 -0.112 0.000 1.125 189 L CA 0.526 55.226 54.840 -0.233 0.000 0.835 189 L CB -0.263 41.635 42.059 -0.270 0.000 0.953 189 L HN 0.029 nan 8.230 nan 0.000 0.454 190 A N 0.505 123.272 122.820 -0.088 0.000 1.902 190 A HA -0.174 4.146 4.320 0.001 0.000 0.217 190 A C 1.884 179.450 177.584 -0.029 0.000 1.181 190 A CA 1.238 53.242 52.037 -0.055 0.000 0.623 190 A CB -0.226 18.745 19.000 -0.049 0.000 0.818 190 A HN 0.291 nan 8.150 nan 0.000 0.443 191 K N 0.151 120.542 120.400 -0.015 0.000 2.665 191 K HA 0.095 4.415 4.320 0.001 0.000 0.214 191 K C -0.159 176.454 176.600 0.023 0.000 1.032 191 K CA 0.120 56.413 56.287 0.010 0.000 1.198 191 K CB 0.033 32.550 32.500 0.028 0.000 0.941 191 K HN 0.456 nan 8.250 nan 0.000 0.491 192 Q N 0.000 119.804 119.800 0.006 0.000 2.315 192 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 192 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 192 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 192 Q HN 0.000 nan 8.270 nan 0.000 0.481