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 3ou6_1_A DATA FIRST_RESID 3 DATA SEQUENCE TSHGLIESQL SYYRARASEY DATFVPYMDS AAPAALERLR AGNIRGDVLE DATA SEQUENCE LASGTGYWTR HLSGLADRVT ALDGSAEMIA EAGRHGLDNV EFRQQDLFDW DATA SEQUENCE TPDRQWDAVF FAHWLAHVPD DRFEAFWESV RSAVAPGGVV EFVDVTDHER DATA SEQUENCE RLEQQDDSEP EVAVRRTLQD GRSFRIVKVF RSPAELTERL TALGWSCSVD DATA SEQUENCE EVHPGFLYAT CRP 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.681 174.700 -0.031 0.000 1.109 3 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 3 T CB 0.000 68.827 68.868 -0.069 0.000 0.612 4 S N 1.441 117.129 115.700 -0.019 0.000 2.579 4 S HA 0.183 4.653 4.470 -0.000 0.000 0.275 4 S C 1.136 175.746 174.600 0.017 0.000 1.345 4 S CA -0.011 58.194 58.200 0.008 0.000 1.031 4 S CB 0.661 63.866 63.200 0.008 0.000 0.892 4 S HN 0.828 nan 8.310 nan 0.000 0.529 5 H N 2.041 121.091 119.070 -0.033 0.000 2.489 5 H HA 0.065 4.621 4.556 -0.000 0.000 0.293 5 H C 1.939 177.263 175.328 -0.007 0.000 1.066 5 H CA 1.803 57.834 56.048 -0.028 0.000 1.305 5 H CB -0.776 28.983 29.762 -0.005 0.000 1.386 5 H HN 0.765 nan 8.280 nan 0.000 0.551 6 G N 0.292 109.033 108.800 -0.099 0.000 2.408 6 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 6 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 6 G C 1.633 176.470 174.900 -0.104 0.000 1.150 6 G CA 0.724 45.752 45.100 -0.120 0.000 0.776 6 G HN 0.432 nan 8.290 nan 0.000 0.542 7 L N 0.897 122.075 121.223 -0.075 0.000 2.017 7 L HA -0.007 4.333 4.340 -0.000 0.000 0.208 7 L C 2.592 179.428 176.870 -0.057 0.000 1.073 7 L CA 1.240 56.050 54.840 -0.051 0.000 0.745 7 L CB -0.405 41.628 42.059 -0.045 0.000 0.894 7 L HN 0.077 nan 8.230 nan 0.000 0.432 8 I N -0.078 120.424 120.570 -0.114 0.000 2.163 8 I HA -0.269 3.900 4.170 -0.000 0.000 0.243 8 I C 2.578 178.674 176.117 -0.035 0.000 1.085 8 I CA 1.473 62.720 61.300 -0.087 0.000 1.347 8 I CB -1.469 36.435 38.000 -0.161 0.000 1.044 8 I HN 0.479 nan 8.210 nan 0.000 0.408 9 E N 0.668 120.753 120.200 -0.191 0.000 2.072 9 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 9 E C 2.316 178.927 176.600 0.018 0.000 0.985 9 E CA 1.593 57.919 56.400 -0.123 0.000 0.801 9 E CB -0.012 29.535 29.700 -0.256 0.000 0.750 9 E HN 0.329 nan 8.360 nan 0.000 0.452 10 S N 0.436 116.155 115.700 0.032 0.000 2.359 10 S HA -0.261 4.209 4.470 -0.000 0.000 0.224 10 S C 2.108 176.799 174.600 0.152 0.000 1.035 10 S CA 2.075 60.363 58.200 0.146 0.000 1.018 10 S CB -0.336 62.930 63.200 0.109 0.000 0.876 10 S HN 0.462 nan 8.310 nan 0.000 0.448 11 Q N -0.223 119.637 119.800 0.101 0.000 2.061 11 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 11 Q C 2.206 178.330 176.000 0.207 0.000 0.984 11 Q CA 1.830 57.711 55.803 0.131 0.000 0.846 11 Q CB -0.394 28.448 28.738 0.174 0.000 0.902 11 Q HN 0.548 nan 8.270 nan 0.000 0.421 12 L N 0.503 121.842 121.223 0.194 0.000 2.083 12 L HA -0.096 4.244 4.340 -0.000 0.000 0.209 12 L C 2.139 179.048 176.870 0.066 0.000 1.083 12 L CA 2.006 56.949 54.840 0.172 0.000 0.752 12 L CB -0.525 41.618 42.059 0.140 0.000 0.899 12 L HN 0.152 nan 8.230 nan 0.000 0.433 13 S N -1.528 114.195 115.700 0.038 0.000 2.402 13 S HA -0.196 4.274 4.470 -0.000 0.000 0.229 13 S C 1.790 176.185 174.600 -0.342 0.000 1.021 13 S CA 1.134 59.325 58.200 -0.016 0.000 0.974 13 S CB -0.657 62.642 63.200 0.165 0.000 0.800 13 S HN 0.650 nan 8.310 nan 0.000 0.484 14 Y N 1.586 121.423 120.300 -0.773 0.000 2.114 14 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 14 Y C 1.863 177.284 175.900 -0.799 0.000 1.165 14 Y CA 1.491 58.751 58.100 -1.400 0.000 1.148 14 Y CB -0.682 37.139 38.460 -1.065 0.000 0.972 14 Y HN 0.235 nan 8.280 nan 0.000 0.504 15 Y N 0.087 120.119 120.300 -0.446 0.000 2.314 15 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 15 Y C 2.605 178.296 175.900 -0.348 0.000 1.129 15 Y CA 1.433 59.268 58.100 -0.440 0.000 1.201 15 Y CB -0.471 37.838 38.460 -0.251 0.000 0.999 15 Y HN 0.031 nan 8.280 nan 0.000 0.541 16 R N -0.246 120.168 120.500 -0.144 0.000 2.083 16 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 16 R C 2.469 178.684 176.300 -0.142 0.000 1.137 16 R CA 1.370 57.400 56.100 -0.118 0.000 0.951 16 R CB -0.606 29.651 30.300 -0.071 0.000 0.851 16 R HN 0.317 nan 8.270 nan 0.000 0.434 17 A N 0.628 123.324 122.820 -0.207 0.000 1.968 17 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 17 A C 2.063 179.535 177.584 -0.185 0.000 1.169 17 A CA 0.930 52.872 52.037 -0.157 0.000 0.638 17 A CB -0.288 18.639 19.000 -0.122 0.000 0.812 17 A HN 0.174 nan 8.150 nan 0.000 0.446 18 R N -0.577 119.727 120.500 -0.327 0.000 2.236 18 R HA 0.070 4.410 4.340 -0.000 0.000 0.208 18 R C 2.181 178.439 176.300 -0.070 0.000 1.036 18 R CA 0.841 56.786 56.100 -0.258 0.000 1.001 18 R CB -0.278 29.721 30.300 -0.501 0.000 0.896 18 R HN 0.464 nan 8.270 nan 0.000 0.464 19 A N 0.459 123.226 122.820 -0.087 0.000 1.948 19 A HA -0.248 4.071 4.320 -0.000 0.000 0.220 19 A C 2.081 179.663 177.584 -0.002 0.000 1.177 19 A CA 2.203 54.209 52.037 -0.052 0.000 0.636 19 A CB -0.628 18.312 19.000 -0.100 0.000 0.815 19 A HN 0.531 nan 8.150 nan 0.000 0.449 20 S N 0.348 116.038 115.700 -0.017 0.000 2.395 20 S HA -0.138 4.331 4.470 -0.000 0.000 0.225 20 S C 1.608 176.218 174.600 0.016 0.000 1.027 20 S CA 1.173 59.367 58.200 -0.009 0.000 0.965 20 S CB -0.418 62.770 63.200 -0.021 0.000 0.812 20 S HN 0.793 nan 8.310 nan 0.000 0.482 21 E N -0.613 119.602 120.200 0.025 0.000 2.463 21 E HA 0.014 4.364 4.350 -0.000 0.000 0.193 21 E C 1.405 178.045 176.600 0.066 0.000 1.041 21 E CA -0.400 56.018 56.400 0.030 0.000 0.879 21 E CB -0.461 29.245 29.700 0.010 0.000 0.997 21 E HN 0.671 nan 8.360 nan 0.000 0.478 22 Y N 2.573 122.866 120.300 -0.012 0.000 2.114 22 Y HA -0.204 4.346 4.550 0.000 0.000 0.284 22 Y C 1.475 177.430 175.900 0.092 0.000 1.143 22 Y CA 2.239 60.360 58.100 0.035 0.000 1.135 22 Y CB -0.051 38.440 38.460 0.051 0.000 0.980 22 Y HN -0.010 nan 8.280 nan 0.000 0.499 23 D N 0.023 120.512 120.400 0.149 0.000 2.351 23 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 23 D C 2.009 178.287 176.300 -0.037 0.000 0.968 23 D CA 1.028 55.045 54.000 0.029 0.000 0.899 23 D CB -0.323 40.508 40.800 0.052 0.000 0.907 23 D HN 0.520 nan 8.370 nan 0.000 0.514 24 A N -0.113 122.691 122.820 -0.025 0.000 2.016 24 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 24 A C 2.205 179.767 177.584 -0.036 0.000 1.162 24 A CA 1.948 53.969 52.037 -0.026 0.000 0.662 24 A CB -0.157 18.835 19.000 -0.013 0.000 0.812 24 A HN 0.358 nan 8.150 nan 0.000 0.450 25 T N -6.696 107.818 114.554 -0.067 0.000 3.028 25 T HA 0.359 4.709 4.350 -0.000 0.000 0.250 25 T C 0.599 175.268 174.700 -0.052 0.000 0.979 25 T CA 0.577 62.637 62.100 -0.066 0.000 1.004 25 T CB -0.134 68.691 68.868 -0.071 0.000 1.120 25 T HN 0.848 nan 8.240 nan 0.000 0.482 26 F N 1.384 121.059 119.950 -0.458 0.000 2.183 26 F HA -0.225 4.302 4.527 -0.000 0.000 0.318 26 F C -0.860 174.702 175.800 -0.397 0.000 0.129 26 F CA 0.101 57.760 58.000 -0.567 0.000 0.912 26 F CB -0.919 37.895 39.000 -0.309 0.000 4.135 26 F HN 0.171 nan 8.300 nan 0.000 0.137 27 V N 3.681 123.000 119.914 -0.991 0.000 2.407 27 V HA 0.368 4.488 4.120 -0.000 0.000 0.278 27 V C -2.078 173.779 176.094 -0.395 0.000 1.037 27 V CA -1.303 60.573 62.300 -0.707 0.000 0.900 27 V CB 1.222 32.441 31.823 -1.006 0.000 0.983 27 V HN 0.494 nan 8.190 nan 0.000 0.459 28 P HA 0.057 nan 4.420 nan 0.000 0.261 28 P C -0.385 176.954 177.300 0.064 0.000 1.183 28 P CA 0.566 63.551 63.100 -0.192 0.000 0.761 28 P CB -0.095 31.540 31.700 -0.109 0.000 0.785 29 Y N -0.153 120.253 120.300 0.176 0.000 4.916 29 Y HA -0.274 4.276 4.550 -0.000 0.000 0.247 29 Y C 1.735 177.656 175.900 0.036 0.000 0.962 29 Y CA 0.936 59.175 58.100 0.233 0.000 1.933 29 Y CB -2.750 35.962 38.460 0.421 0.000 1.451 29 Y HN 0.289 nan 8.280 nan 0.000 0.539 30 M N 0.903 120.516 119.600 0.023 0.000 2.149 30 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 30 M C 1.609 177.837 176.300 -0.120 0.000 1.064 30 M CA 2.309 57.451 55.300 -0.262 0.000 1.102 30 M CB -0.296 32.131 32.600 -0.289 0.000 1.369 30 M HN 0.202 nan 8.290 nan 0.000 0.408 31 D N -0.816 119.613 120.400 0.049 0.000 2.218 31 D HA -0.097 4.543 4.640 -0.000 0.000 0.204 31 D C 1.921 178.223 176.300 0.003 0.000 0.976 31 D CA 1.457 55.506 54.000 0.081 0.000 0.853 31 D CB -0.154 40.717 40.800 0.119 0.000 0.939 31 D HN 0.394 nan 8.370 nan 0.000 0.481 32 S N 0.228 115.917 115.700 -0.018 0.000 2.406 32 S HA -0.034 4.436 4.470 -0.000 0.000 0.228 32 S C 1.952 176.252 174.600 -0.501 0.000 1.020 32 S CA 0.928 59.064 58.200 -0.107 0.000 0.965 32 S CB 0.173 63.425 63.200 0.088 0.000 0.798 32 S HN 0.350 nan 8.310 nan 0.000 0.488 33 A N 0.617 123.078 122.820 -0.598 0.000 2.267 33 A HA 0.656 4.976 4.320 -0.000 0.000 0.213 33 A C 2.062 179.488 177.584 -0.263 0.000 1.192 33 A CA 0.734 52.334 52.037 -0.728 0.000 0.851 33 A CB -0.453 17.967 19.000 -0.967 0.000 0.881 33 A HN 0.405 nan 8.150 nan 0.000 0.494 34 A N 1.445 124.194 122.820 -0.117 0.000 1.883 34 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 34 A C 0.133 177.759 177.584 0.070 0.000 1.186 34 A CA 1.970 54.059 52.037 0.087 0.000 0.624 34 A CB -1.561 17.520 19.000 0.135 0.000 0.822 34 A HN 0.420 nan 8.150 nan 0.000 0.444 35 P HA -0.115 nan 4.420 nan 0.000 0.215 35 P C 1.763 179.080 177.300 0.028 0.000 1.153 35 P CA 1.925 65.035 63.100 0.016 0.000 0.853 35 P CB -0.143 31.563 31.700 0.010 0.000 0.788 36 A N 0.169 123.010 122.820 0.034 0.000 1.883 36 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 36 A C 2.351 179.970 177.584 0.059 0.000 1.186 36 A CA 2.309 54.383 52.037 0.062 0.000 0.624 36 A CB -1.662 17.414 19.000 0.127 0.000 0.822 36 A HN 0.198 nan 8.150 nan 0.000 0.444 37 A N -0.490 122.407 122.820 0.130 0.000 1.933 37 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 37 A C 2.139 179.816 177.584 0.155 0.000 1.175 37 A CA 1.432 53.608 52.037 0.232 0.000 0.628 37 A CB -0.561 18.701 19.000 0.438 0.000 0.814 37 A HN 0.479 nan 8.150 nan 0.000 0.444 38 L N -0.693 120.614 121.223 0.139 0.000 2.141 38 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 38 L C 2.494 179.336 176.870 -0.047 0.000 1.094 38 L CA 1.327 56.190 54.840 0.039 0.000 0.763 38 L CB -0.548 41.488 42.059 -0.037 0.000 0.908 38 L HN 0.482 nan 8.230 nan 0.000 0.437 39 E N -0.326 119.839 120.200 -0.059 0.000 2.085 39 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 39 E C 2.349 178.848 176.600 -0.169 0.000 0.994 39 E CA 0.881 57.229 56.400 -0.087 0.000 0.801 39 E CB 0.013 29.675 29.700 -0.063 0.000 0.743 39 E HN 0.330 nan 8.360 nan 0.000 0.453 40 R N 0.412 120.714 120.500 -0.330 0.000 2.062 40 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 40 R C 2.471 178.502 176.300 -0.448 0.000 1.128 40 R CA 0.539 56.275 56.100 -0.606 0.000 0.960 40 R CB -0.824 28.605 30.300 -1.451 0.000 0.855 40 R HN 0.183 nan 8.270 nan 0.000 0.432 41 L N 1.525 122.588 121.223 -0.268 0.000 2.079 41 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 41 L C 1.694 178.549 176.870 -0.025 0.000 1.081 41 L CA 1.771 56.621 54.840 0.018 0.000 0.752 41 L CB -0.103 42.020 42.059 0.107 0.000 0.896 41 L HN 0.011 nan 8.230 nan 0.000 0.433 42 R N -0.733 119.733 120.500 -0.056 0.000 2.356 42 R HA 0.223 4.563 4.340 -0.000 0.000 0.234 42 R C 1.658 177.936 176.300 -0.036 0.000 0.929 42 R CA 0.473 56.552 56.100 -0.035 0.000 1.084 42 R CB -0.159 30.122 30.300 -0.031 0.000 1.105 42 R HN 0.375 nan 8.270 nan 0.000 0.515 43 A N 0.658 123.447 122.820 -0.053 0.000 2.209 43 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 43 A C 1.530 179.108 177.584 -0.009 0.000 1.158 43 A CA 1.060 53.072 52.037 -0.040 0.000 0.742 43 A CB -0.048 18.913 19.000 -0.065 0.000 0.790 43 A HN 0.464 nan 8.150 nan 0.000 0.472 44 G N -1.034 107.769 108.800 0.004 0.000 2.184 44 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.206 44 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.206 44 G C 0.635 175.557 174.900 0.037 0.000 0.995 44 G CA 0.324 45.435 45.100 0.018 0.000 0.651 44 G HN 0.420 nan 8.290 nan 0.000 0.511 45 N N 0.152 118.883 118.700 0.052 0.000 2.416 45 N HA 0.092 4.832 4.740 -0.000 0.000 0.177 45 N C 0.789 176.353 175.510 0.089 0.000 1.036 45 N CA 0.467 53.563 53.050 0.078 0.000 0.901 45 N CB 0.266 38.813 38.487 0.099 0.000 0.976 45 N HN 0.350 nan 8.380 nan 0.000 0.444 46 I N 3.385 123.999 120.570 0.075 0.000 2.311 46 I HA 0.126 4.296 4.170 -0.000 0.000 0.297 46 I C 0.573 176.722 176.117 0.052 0.000 1.131 46 I CA 0.197 61.536 61.300 0.064 0.000 1.289 46 I CB -0.906 37.105 38.000 0.018 0.000 1.446 46 I HN 0.167 nan 8.210 nan 0.000 0.524 47 R N 3.186 123.727 120.500 0.068 0.000 2.712 47 R HA 0.726 5.066 4.340 -0.000 0.000 0.272 47 R C 0.206 176.551 176.300 0.075 0.000 1.032 47 R CA -0.338 55.797 56.100 0.059 0.000 0.874 47 R CB 0.801 31.131 30.300 0.050 0.000 1.256 47 R HN 0.550 nan 8.270 nan 0.000 0.468 48 G N 1.186 110.024 108.800 0.063 0.000 2.536 48 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.280 48 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.280 48 G C -1.115 173.843 174.900 0.097 0.000 1.152 48 G CA 0.660 45.802 45.100 0.070 0.000 0.970 48 G HN 0.703 nan 8.290 nan 0.000 0.549 49 D N 1.217 121.699 120.400 0.136 0.000 2.396 49 D HA 0.501 5.141 4.640 -0.000 0.000 0.225 49 D C 0.551 177.064 176.300 0.355 0.000 1.121 49 D CA 0.481 54.617 54.000 0.226 0.000 0.853 49 D CB 1.410 42.329 40.800 0.199 0.000 1.043 49 D HN 0.983 nan 8.370 nan 0.000 0.500 50 V N 1.186 121.250 119.914 0.251 0.000 2.612 50 V HA 0.629 4.749 4.120 -0.000 0.000 0.301 50 V C -0.694 175.374 176.094 -0.043 0.000 1.046 50 V CA -0.928 61.470 62.300 0.163 0.000 0.946 50 V CB 1.688 33.571 31.823 0.100 0.000 1.003 50 V HN 0.315 nan 8.190 nan 0.000 0.459 51 L N 3.821 124.869 121.223 -0.291 0.000 2.296 51 L HA 0.624 4.964 4.340 -0.000 0.000 0.286 51 L C -0.151 176.576 176.870 -0.239 0.000 1.023 51 L CA 0.078 54.535 54.840 -0.640 0.000 0.812 51 L CB 1.240 42.592 42.059 -1.179 0.000 1.223 51 L HN 1.001 nan 8.230 nan 0.000 0.421 52 E N 5.126 125.212 120.200 -0.191 0.000 2.166 52 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 52 E C -1.529 174.968 176.600 -0.172 0.000 0.941 52 E CA -0.649 55.732 56.400 -0.031 0.000 0.784 52 E CB 1.071 30.822 29.700 0.085 0.000 1.115 52 E HN 0.691 nan 8.360 nan 0.000 0.399 53 L N 3.180 124.312 121.223 -0.152 0.000 2.317 53 L HA 0.532 4.872 4.340 -0.000 0.000 0.281 53 L C 0.391 176.999 176.870 -0.436 0.000 1.024 53 L CA -0.742 53.838 54.840 -0.434 0.000 0.810 53 L CB 1.638 43.363 42.059 -0.557 0.000 1.240 53 L HN 0.890 nan 8.230 nan 0.000 0.427 54 A N 1.702 124.125 122.820 -0.662 0.000 2.610 54 A HA -0.202 4.117 4.320 -0.000 0.000 0.299 54 A C 1.524 178.984 177.584 -0.207 0.000 1.487 54 A CA 0.809 52.508 52.037 -0.563 0.000 0.743 54 A CB -1.809 16.742 19.000 -0.747 0.000 1.070 54 A HN 0.974 nan 8.150 nan 0.000 0.439 55 S N -0.747 114.890 115.700 -0.105 0.000 2.465 55 S HA 0.229 4.699 4.470 -0.000 0.000 0.241 55 S C 2.539 177.186 174.600 0.078 0.000 1.000 55 S CA 1.229 59.482 58.200 0.089 0.000 0.964 55 S CB -0.811 62.498 63.200 0.183 0.000 0.763 55 S HN 2.637 nan 8.310 nan 0.000 0.512 56 G N 2.043 110.784 108.800 -0.098 0.000 2.651 56 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.315 56 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.315 56 G C 0.911 175.737 174.900 -0.123 0.000 1.258 56 G CA 1.855 46.825 45.100 -0.216 0.000 1.002 56 G HN 1.232 nan 8.290 nan 0.000 0.551 57 T N -1.081 113.443 114.554 -0.050 0.000 3.194 57 T HA 0.439 4.789 4.350 -0.000 0.000 0.251 57 T C 2.130 176.973 174.700 0.239 0.000 1.132 57 T CA 1.370 63.512 62.100 0.070 0.000 1.028 57 T CB -0.101 68.872 68.868 0.176 0.000 0.976 57 T HN 2.723 nan 8.240 nan 0.000 0.535 58 G N 0.696 109.657 108.800 0.269 0.000 2.149 58 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.235 58 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.235 58 G C 0.199 175.202 174.900 0.171 0.000 1.018 58 G CA 0.292 45.576 45.100 0.306 0.000 0.728 58 G HN 0.612 nan 8.290 nan 0.000 0.508 59 Y N -0.618 119.755 120.300 0.121 0.000 2.128 59 Y HA -0.073 4.477 4.550 -0.000 0.000 0.284 59 Y C 2.488 178.282 175.900 -0.177 0.000 1.154 59 Y CA 2.672 60.703 58.100 -0.113 0.000 1.149 59 Y CB -0.145 38.271 38.460 -0.074 0.000 0.976 59 Y HN 0.375 nan 8.280 nan 0.000 0.505 60 W N -0.134 121.442 121.300 0.459 0.000 2.476 60 W HA -0.053 4.607 4.660 -0.000 0.000 0.281 60 W C 2.474 179.054 176.519 0.102 0.000 1.230 60 W CA 1.459 59.014 57.345 0.351 0.000 1.287 60 W CB -0.669 29.114 29.460 0.537 0.000 1.108 60 W HN -0.097 nan 8.180 nan 0.000 0.567 61 T N 0.210 114.927 114.554 0.273 0.000 2.720 61 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 61 T C 1.747 176.430 174.700 -0.029 0.000 1.037 61 T CA 1.377 63.556 62.100 0.132 0.000 1.144 61 T CB -0.341 68.650 68.868 0.206 0.000 0.864 61 T HN 0.140 nan 8.240 nan 0.000 0.444 62 R N 0.092 120.472 120.500 -0.200 0.000 2.096 62 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 62 R C 2.369 178.467 176.300 -0.335 0.000 1.139 62 R CA 1.972 57.844 56.100 -0.381 0.000 0.952 62 R CB -0.422 29.457 30.300 -0.701 0.000 0.854 62 R HN 0.614 nan 8.270 nan 0.000 0.436 63 H N -0.051 118.903 119.070 -0.192 0.000 2.357 63 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 63 H C 2.149 177.426 175.328 -0.086 0.000 1.082 63 H CA 1.396 57.364 56.048 -0.133 0.000 1.342 63 H CB -0.049 29.657 29.762 -0.093 0.000 1.389 63 H HN 0.090 nan 8.280 nan 0.000 0.511 64 L N -0.374 120.876 121.223 0.045 0.000 2.079 64 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 64 L C 2.662 179.523 176.870 -0.015 0.000 1.081 64 L CA 1.304 56.138 54.840 -0.010 0.000 0.752 64 L CB -0.520 41.529 42.059 -0.015 0.000 0.896 64 L HN 0.297 nan 8.230 nan 0.000 0.433 65 S N 0.339 116.019 115.700 -0.033 0.000 2.370 65 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 65 S C 1.992 176.571 174.600 -0.034 0.000 1.033 65 S CA 1.565 59.739 58.200 -0.043 0.000 1.011 65 S CB -0.480 62.682 63.200 -0.063 0.000 0.852 65 S HN 0.520 nan 8.310 nan 0.000 0.457 66 G N 0.529 109.305 108.800 -0.040 0.000 2.471 66 G HA2 0.042 4.002 3.960 -0.000 0.000 0.219 66 G HA3 0.042 4.002 3.960 -0.000 0.000 0.219 66 G C 1.331 176.227 174.900 -0.006 0.000 1.125 66 G CA 0.677 45.761 45.100 -0.027 0.000 0.775 66 G HN 0.548 nan 8.290 nan 0.000 0.548 67 L N -0.299 120.925 121.223 0.002 0.000 2.408 67 L HA 0.412 4.752 4.340 -0.000 0.000 0.215 67 L C 1.647 178.525 176.870 0.013 0.000 1.081 67 L CA 0.091 54.937 54.840 0.009 0.000 0.840 67 L CB 0.053 42.118 42.059 0.010 0.000 1.002 67 L HN 0.213 nan 8.230 nan 0.000 0.468 68 A N -0.456 122.372 122.820 0.012 0.000 2.261 68 A HA 0.330 4.650 4.320 -0.000 0.000 0.323 68 A C 0.118 177.714 177.584 0.020 0.000 1.107 68 A CA -0.490 51.562 52.037 0.025 0.000 0.883 68 A CB 0.657 19.677 19.000 0.034 0.000 1.251 68 A HN 0.012 nan 8.150 nan 0.000 0.502 69 D N -0.124 120.295 120.400 0.031 0.000 2.106 69 D HA 0.060 4.700 4.640 -0.000 0.000 0.203 69 D C 0.285 176.599 176.300 0.023 0.000 0.977 69 D CA 1.339 55.354 54.000 0.024 0.000 0.844 69 D CB 0.028 40.846 40.800 0.030 0.000 1.002 69 D HN 0.529 nan 8.370 nan 0.000 0.461 70 R N -0.310 120.215 120.500 0.042 0.000 2.686 70 R HA 0.646 4.985 4.340 -0.000 0.000 0.283 70 R C -1.240 175.094 176.300 0.056 0.000 0.978 70 R CA -0.656 55.468 56.100 0.040 0.000 0.897 70 R CB 3.052 33.387 30.300 0.058 0.000 1.192 70 R HN -0.214 nan 8.270 nan 0.000 0.457 71 V N 1.666 121.581 119.914 0.001 0.000 2.448 71 V HA 0.411 4.530 4.120 -0.000 0.000 0.295 71 V C -0.363 175.685 176.094 -0.077 0.000 1.025 71 V CA -0.705 61.575 62.300 -0.033 0.000 0.859 71 V CB 2.073 33.844 31.823 -0.087 0.000 0.988 71 V HN 0.776 nan 8.190 nan 0.000 0.431 72 T N 4.355 118.877 114.554 -0.054 0.000 2.758 72 T HA 0.684 5.034 4.350 -0.000 0.000 0.285 72 T C 0.018 174.585 174.700 -0.221 0.000 0.981 72 T CA -0.242 61.802 62.100 -0.094 0.000 0.965 72 T CB 1.324 70.248 68.868 0.094 0.000 0.927 72 T HN 0.906 nan 8.240 nan 0.000 0.448 73 A N 3.937 126.618 122.820 -0.232 0.000 2.304 73 A HA 0.746 5.066 4.320 -0.000 0.000 0.314 73 A C -0.932 176.602 177.584 -0.084 0.000 1.187 73 A CA -0.656 51.290 52.037 -0.152 0.000 0.810 73 A CB 0.391 19.334 19.000 -0.095 0.000 1.183 73 A HN 0.643 nan 8.150 nan 0.000 0.487 74 L N 2.486 123.579 121.223 -0.216 0.000 2.307 74 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 74 L C -0.086 176.584 176.870 -0.333 0.000 1.023 74 L CA 0.214 54.867 54.840 -0.312 0.000 0.810 74 L CB 1.579 43.293 42.059 -0.575 0.000 1.231 74 L HN 0.761 nan 8.230 nan 0.000 0.423 75 D N 1.071 121.300 120.400 -0.285 0.000 2.753 75 D HA 0.277 4.917 4.640 -0.000 0.000 0.224 75 D C 0.562 176.690 176.300 -0.287 0.000 1.213 75 D CA -0.359 53.443 54.000 -0.329 0.000 0.833 75 D CB 2.629 43.284 40.800 -0.241 0.000 1.607 75 D HN 0.579 nan 8.370 nan 0.000 0.463 76 G N 0.897 109.510 108.800 -0.312 0.000 2.534 76 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.217 76 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.217 76 G C 0.613 175.436 174.900 -0.129 0.000 1.128 76 G CA 0.551 45.530 45.100 -0.203 0.000 0.784 76 G HN 0.281 nan 8.290 nan 0.000 0.542 77 S N -0.605 115.008 115.700 -0.146 0.000 2.498 77 S HA 0.624 5.094 4.470 -0.000 0.000 0.317 77 S C 1.127 175.654 174.600 -0.123 0.000 1.090 77 S CA 0.172 58.304 58.200 -0.114 0.000 1.089 77 S CB 1.663 64.795 63.200 -0.114 0.000 0.997 77 S HN 0.308 nan 8.310 nan 0.000 0.470 78 A N 4.362 127.125 122.820 -0.095 0.000 1.968 78 A HA 0.064 4.384 4.320 -0.000 0.000 0.217 78 A C 1.702 179.215 177.584 -0.117 0.000 1.169 78 A CA 1.434 53.412 52.037 -0.098 0.000 0.638 78 A CB -0.696 18.265 19.000 -0.065 0.000 0.812 78 A HN 0.852 nan 8.150 nan 0.000 0.446 79 E N -0.235 119.903 120.200 -0.104 0.000 2.038 79 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 79 E C 2.025 178.539 176.600 -0.144 0.000 1.000 79 E CA 1.646 57.981 56.400 -0.108 0.000 0.803 79 E CB -0.388 29.258 29.700 -0.090 0.000 0.750 79 E HN 0.419 nan 8.360 nan 0.000 0.448 80 M N 0.070 119.572 119.600 -0.164 0.000 2.082 80 M HA -0.172 4.308 4.480 -0.000 0.000 0.258 80 M C 2.418 178.564 176.300 -0.257 0.000 1.069 80 M CA 1.529 56.704 55.300 -0.207 0.000 1.102 80 M CB -0.901 31.558 32.600 -0.234 0.000 1.336 80 M HN 0.166 nan 8.290 nan 0.000 0.404 81 I N -0.161 120.245 120.570 -0.273 0.000 2.208 81 I HA -0.285 3.884 4.170 -0.000 0.000 0.245 81 I C 2.564 178.423 176.117 -0.429 0.000 1.097 81 I CA 1.233 62.282 61.300 -0.418 0.000 1.363 81 I CB -0.650 37.179 38.000 -0.285 0.000 1.051 81 I HN 0.239 nan 8.210 nan 0.000 0.413 82 A N 0.599 123.262 122.820 -0.261 0.000 1.883 82 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 82 A C 2.226 179.676 177.584 -0.223 0.000 1.186 82 A CA 1.641 53.553 52.037 -0.208 0.000 0.624 82 A CB -0.476 18.443 19.000 -0.135 0.000 0.822 82 A HN 0.373 nan 8.150 nan 0.000 0.444 83 E N 0.005 120.079 120.200 -0.210 0.000 2.085 83 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 83 E C 2.311 178.753 176.600 -0.264 0.000 0.994 83 E CA 1.308 57.589 56.400 -0.197 0.000 0.801 83 E CB -0.715 28.903 29.700 -0.138 0.000 0.743 83 E HN 0.601 nan 8.360 nan 0.000 0.453 84 A N 1.229 123.862 122.820 -0.311 0.000 1.972 84 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 84 A C 2.492 179.920 177.584 -0.260 0.000 1.169 84 A CA 1.715 53.587 52.037 -0.276 0.000 0.635 84 A CB -1.033 17.676 19.000 -0.484 0.000 0.810 84 A HN 0.335 nan 8.150 nan 0.000 0.446 85 G N -0.188 108.393 108.800 -0.364 0.000 2.462 85 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.220 85 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.220 85 G C 1.597 176.449 174.900 -0.080 0.000 1.121 85 G CA 0.778 45.791 45.100 -0.146 0.000 0.758 85 G HN 0.645 nan 8.290 nan 0.000 0.559 86 R N -0.357 120.031 120.500 -0.186 0.000 2.237 86 R HA -0.010 4.330 4.340 -0.000 0.000 0.219 86 R C 1.736 177.929 176.300 -0.179 0.000 1.080 86 R CA 0.776 56.759 56.100 -0.194 0.000 0.995 86 R CB -0.282 29.864 30.300 -0.256 0.000 0.875 86 R HN 0.404 nan 8.270 nan 0.000 0.462 87 H N 0.185 119.249 119.070 -0.010 0.000 2.547 87 H HA 0.061 4.617 4.556 -0.000 0.000 0.272 87 H C 1.251 176.581 175.328 0.004 0.000 0.989 87 H CA 0.904 56.946 56.048 -0.011 0.000 1.214 87 H CB 0.006 29.766 29.762 -0.004 0.000 1.389 87 H HN 0.392 nan 8.280 nan 0.000 0.577 88 G N 1.564 110.434 108.800 0.116 0.000 2.366 88 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.299 88 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.299 88 G C -0.031 174.917 174.900 0.080 0.000 1.020 88 G CA 0.069 45.218 45.100 0.082 0.000 1.026 88 G HN 0.309 nan 8.290 nan 0.000 0.512 89 L N 0.003 121.294 121.223 0.112 0.000 2.278 89 L HA 0.315 4.655 4.340 -0.000 0.000 0.287 89 L C 1.186 178.072 176.870 0.026 0.000 1.072 89 L CA -0.774 54.099 54.840 0.055 0.000 0.819 89 L CB 0.866 42.954 42.059 0.048 0.000 1.176 89 L HN 0.114 nan 8.230 nan 0.000 0.435 90 D N 0.989 121.394 120.400 0.008 0.000 2.178 90 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 90 D C 1.288 177.581 176.300 -0.013 0.000 0.980 90 D CA 1.220 55.221 54.000 0.002 0.000 0.842 90 D CB -0.056 40.744 40.800 -0.000 0.000 0.948 90 D HN 0.605 nan 8.370 nan 0.000 0.472 91 N N 0.268 118.951 118.700 -0.028 0.000 2.251 91 N HA 0.012 4.752 4.740 -0.000 0.000 0.217 91 N C -0.746 174.723 175.510 -0.069 0.000 1.124 91 N CA -0.052 52.978 53.050 -0.034 0.000 0.843 91 N CB 0.319 38.793 38.487 -0.021 0.000 1.024 91 N HN -0.029 nan 8.380 nan 0.000 0.501 92 V N 0.676 120.517 119.914 -0.120 0.000 2.495 92 V HA 0.346 4.465 4.120 -0.000 0.000 0.298 92 V C -0.312 175.580 176.094 -0.338 0.000 1.031 92 V CA -0.951 61.184 62.300 -0.274 0.000 0.871 92 V CB 1.915 33.498 31.823 -0.400 0.000 0.988 92 V HN 0.275 nan 8.190 nan 0.000 0.432 93 E N 4.042 124.034 120.200 -0.348 0.000 2.176 93 E HA 0.553 4.903 4.350 -0.000 0.000 0.267 93 E C -1.640 174.746 176.600 -0.357 0.000 0.893 93 E CA -0.545 55.711 56.400 -0.239 0.000 0.761 93 E CB 1.199 30.861 29.700 -0.064 0.000 1.133 93 E HN 0.466 nan 8.360 nan 0.000 0.409 94 F N 2.825 122.772 119.950 -0.004 0.000 2.397 94 F HA 0.542 5.069 4.527 -0.000 0.000 0.331 94 F C 0.568 176.347 175.800 -0.035 0.000 1.090 94 F CA -0.559 57.421 58.000 -0.032 0.000 1.065 94 F CB 1.417 40.394 39.000 -0.037 0.000 1.184 94 F HN 0.320 nan 8.300 nan 0.000 0.499 95 R N 1.048 121.622 120.500 0.123 0.000 2.604 95 R HA 0.257 4.597 4.340 -0.000 0.000 0.281 95 R C -1.275 175.014 176.300 -0.018 0.000 1.020 95 R CA -1.074 55.052 56.100 0.043 0.000 0.899 95 R CB 2.416 32.727 30.300 0.018 0.000 1.205 95 R HN 0.633 nan 8.270 nan 0.000 0.450 96 Q N 2.538 122.322 119.800 -0.027 0.000 2.288 96 Q HA 0.144 4.484 4.340 -0.000 0.000 0.258 96 Q C -1.127 174.820 176.000 -0.089 0.000 0.957 96 Q CA -0.009 55.752 55.803 -0.070 0.000 0.919 96 Q CB 1.127 29.836 28.738 -0.048 0.000 1.185 96 Q HN 0.434 nan 8.270 nan 0.000 0.408 97 Q N 3.004 122.706 119.800 -0.163 0.000 2.281 97 Q HA 0.189 4.529 4.340 -0.000 0.000 0.263 97 Q C -2.043 173.817 176.000 -0.233 0.000 0.989 97 Q CA -0.646 55.048 55.803 -0.181 0.000 0.852 97 Q CB 1.680 30.243 28.738 -0.291 0.000 1.337 97 Q HN 0.658 nan 8.270 nan 0.000 0.418 98 D N 3.693 124.026 120.400 -0.112 0.000 2.325 98 D HA 0.134 4.773 4.640 -0.000 0.000 0.251 98 D C 0.186 176.415 176.300 -0.119 0.000 1.196 98 D CA 0.111 54.062 54.000 -0.081 0.000 0.866 98 D CB 0.862 41.700 40.800 0.063 0.000 1.101 98 D HN 0.782 nan 8.370 nan 0.000 0.476 99 L N 3.160 124.178 121.223 -0.342 0.000 2.492 99 L HA 0.052 4.392 4.340 -0.000 0.000 0.223 99 L C 1.156 177.964 176.870 -0.103 0.000 1.132 99 L CA 0.121 54.697 54.840 -0.439 0.000 0.850 99 L CB -0.139 41.385 42.059 -0.893 0.000 0.966 99 L HN 0.400 nan 8.230 nan 0.000 0.454 100 F N -0.675 119.394 119.950 0.199 0.000 2.797 100 F HA 0.063 4.590 4.527 -0.000 0.000 0.302 100 F C 0.577 176.503 175.800 0.210 0.000 1.130 100 F CA -0.061 58.077 58.000 0.230 0.000 1.387 100 F CB -0.093 39.022 39.000 0.192 0.000 1.107 100 F HN -0.007 nan 8.300 nan 0.000 0.577 101 D N 0.186 120.788 120.400 0.337 0.000 2.621 101 D HA 0.084 4.724 4.640 -0.000 0.000 0.274 101 D C -1.422 175.056 176.300 0.296 0.000 1.215 101 D CA -0.191 53.965 54.000 0.261 0.000 0.810 101 D CB 0.297 41.215 40.800 0.197 0.000 1.248 101 D HN 0.160 nan 8.370 nan 0.000 0.517 102 W N 3.320 124.653 121.300 0.055 0.000 3.326 102 W HA 0.452 5.112 4.660 -0.001 0.000 0.333 102 W C -1.962 174.569 176.519 0.020 0.000 1.108 102 W CA -0.889 56.468 57.345 0.019 0.000 1.245 102 W CB 1.253 30.697 29.460 -0.026 0.000 1.331 102 W HN 0.125 nan 8.180 nan 0.000 0.464 103 T N 3.654 118.038 114.554 -0.284 0.000 2.930 103 T HA 0.402 4.752 4.350 -0.000 0.000 0.313 103 T C -2.149 172.243 174.700 -0.514 0.000 1.019 103 T CA -1.342 60.470 62.100 -0.481 0.000 1.004 103 T CB 1.704 70.453 68.868 -0.198 0.000 0.987 103 T HN 0.273 nan 8.240 nan 0.000 0.456 104 P HA 0.273 nan 4.420 nan 0.000 0.270 104 P C -0.316 176.903 177.300 -0.135 0.000 1.223 104 P CA -0.125 62.717 63.100 -0.430 0.000 0.785 104 P CB 0.885 32.360 31.700 -0.375 0.000 0.923 105 D N -0.965 119.437 120.400 0.003 0.000 2.500 105 D HA 0.098 4.738 4.640 -0.000 0.000 0.218 105 D C 0.740 177.000 176.300 -0.068 0.000 1.140 105 D CA 0.083 54.068 54.000 -0.026 0.000 0.830 105 D CB 0.457 41.260 40.800 0.005 0.000 1.055 105 D HN 0.332 nan 8.370 nan 0.000 0.512 106 R N -0.352 120.086 120.500 -0.103 0.000 2.939 106 R HA 0.553 4.893 4.340 -0.000 0.000 0.254 106 R C -1.155 174.894 176.300 -0.419 0.000 1.123 106 R CA -0.564 55.318 56.100 -0.364 0.000 1.020 106 R CB 1.693 31.631 30.300 -0.603 0.000 1.206 106 R HN -0.114 nan 8.270 nan 0.000 0.491 107 Q N 0.395 119.862 119.800 -0.554 0.000 2.433 107 Q HA 0.429 4.769 4.340 -0.000 0.000 0.279 107 Q C -1.396 174.393 176.000 -0.351 0.000 1.105 107 Q CA -0.786 54.877 55.803 -0.234 0.000 0.815 107 Q CB 2.569 31.265 28.738 -0.070 0.000 1.403 107 Q HN 0.471 nan 8.270 nan 0.000 0.435 108 W N 0.264 121.607 121.300 0.072 0.000 2.962 108 W HA 0.241 4.902 4.660 0.000 0.000 0.341 108 W C 0.083 176.650 176.519 0.080 0.000 1.155 108 W CA -0.459 56.932 57.345 0.076 0.000 1.165 108 W CB 1.551 31.068 29.460 0.096 0.000 1.435 108 W HN 0.725 nan 8.180 nan 0.000 0.546 109 D N 1.028 121.605 120.400 0.294 0.000 2.224 109 D HA 0.121 4.761 4.640 -0.000 0.000 0.205 109 D C 0.468 176.897 176.300 0.214 0.000 0.965 109 D CA 1.108 55.227 54.000 0.198 0.000 0.852 109 D CB 0.590 41.479 40.800 0.147 0.000 0.947 109 D HN 0.225 nan 8.370 nan 0.000 0.494 110 A N -0.007 122.965 122.820 0.253 0.000 2.566 110 A HA 0.523 4.843 4.320 -0.000 0.000 0.297 110 A C -1.242 176.464 177.584 0.204 0.000 1.059 110 A CA -0.611 51.557 52.037 0.217 0.000 0.691 110 A CB 1.773 20.879 19.000 0.176 0.000 1.282 110 A HN -0.107 nan 8.150 nan 0.000 0.401 111 V N 1.751 121.783 119.914 0.196 0.000 2.495 111 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 111 V C -0.888 175.302 176.094 0.159 0.000 1.031 111 V CA -0.382 62.009 62.300 0.152 0.000 0.871 111 V CB 1.331 33.262 31.823 0.180 0.000 0.988 111 V HN 0.863 nan 8.190 nan 0.000 0.432 112 F N 6.519 126.461 119.950 -0.015 0.000 2.551 112 F HA 0.903 5.430 4.527 -0.000 0.000 0.316 112 F C -1.216 174.572 175.800 -0.020 0.000 1.089 112 F CA -1.100 56.826 58.000 -0.125 0.000 0.915 112 F CB 1.819 40.775 39.000 -0.074 0.000 1.186 112 F HN 0.474 nan 8.300 nan 0.000 0.456 113 F N 2.841 122.233 119.950 -0.929 0.000 2.619 113 F HA 0.879 5.405 4.527 -0.000 0.000 0.308 113 F C -1.315 173.903 175.800 -0.970 0.000 1.097 113 F CA -1.556 56.032 58.000 -0.687 0.000 0.953 113 F CB 0.996 39.814 39.000 -0.303 0.000 1.287 113 F HN 0.631 nan 8.300 nan 0.000 0.446 114 A N 1.354 123.943 122.820 -0.385 0.000 2.330 114 A HA 0.666 4.986 4.320 -0.000 0.000 0.313 114 A C -0.332 177.289 177.584 0.063 0.000 1.124 114 A CA -0.709 51.103 52.037 -0.374 0.000 0.774 114 A CB 0.046 18.742 19.000 -0.507 0.000 1.198 114 A HN 1.102 nan 8.150 nan 0.000 0.465 115 H N 0.701 119.799 119.070 0.047 0.000 2.741 115 H HA -0.168 4.388 4.556 -0.000 0.000 0.305 115 H C 0.502 175.949 175.328 0.197 0.000 1.169 115 H CA 1.655 57.761 56.048 0.097 0.000 1.144 115 H CB -0.773 29.082 29.762 0.155 0.000 1.397 115 H HN 0.951 nan 8.280 nan 0.000 0.409 116 W N 0.299 121.591 121.300 -0.013 0.000 2.850 116 W HA -0.014 4.646 4.660 0.000 0.000 0.260 116 W C 1.673 178.021 176.519 -0.286 0.000 1.129 116 W CA 0.289 57.551 57.345 -0.139 0.000 1.587 116 W CB -0.347 28.897 29.460 -0.360 0.000 1.041 116 W HN 0.187 nan 8.180 nan 0.000 0.614 117 L N 2.822 123.722 121.223 -0.538 0.000 2.127 117 L HA -0.057 4.282 4.340 -0.000 0.000 0.211 117 L C 2.471 178.999 176.870 -0.570 0.000 1.089 117 L CA 2.662 57.075 54.840 -0.712 0.000 0.757 117 L CB -1.201 40.593 42.059 -0.441 0.000 0.899 117 L HN 0.049 nan 8.230 nan 0.000 0.434 118 A N -2.024 120.491 122.820 -0.508 0.000 2.216 118 A HA -0.178 4.142 4.320 -0.000 0.000 0.214 118 A C 1.503 178.713 177.584 -0.623 0.000 1.160 118 A CA 1.387 53.110 52.037 -0.523 0.000 0.725 118 A CB -1.001 17.647 19.000 -0.586 0.000 0.784 118 A HN 0.730 nan 8.150 nan 0.000 0.472 119 H N -1.928 116.859 119.070 -0.471 0.000 2.594 119 H HA 0.337 4.893 4.556 -0.000 0.000 0.279 119 H C -0.594 174.415 175.328 -0.532 0.000 1.042 119 H CA -0.217 55.568 56.048 -0.437 0.000 1.177 119 H CB 0.646 30.167 29.762 -0.402 0.000 1.524 119 H HN 0.189 nan 8.280 nan 0.000 0.537 120 V N 4.669 124.265 119.914 -0.530 0.000 2.333 120 V HA 0.196 4.316 4.120 -0.000 0.000 0.274 120 V C -1.996 174.059 176.094 -0.065 0.000 1.028 120 V CA -1.984 60.150 62.300 -0.277 0.000 0.851 120 V CB 1.277 32.772 31.823 -0.547 0.000 1.000 120 V HN 0.133 nan 8.190 nan 0.000 0.456 121 P HA 0.180 nan 4.420 nan 0.000 0.272 121 P C 0.245 177.585 177.300 0.068 0.000 1.240 121 P CA -0.228 62.860 63.100 -0.020 0.000 0.791 121 P CB 1.172 32.825 31.700 -0.078 0.000 0.978 122 D N 0.551 120.969 120.400 0.030 0.000 2.158 122 D HA -0.183 4.456 4.640 -0.000 0.000 0.197 122 D C 1.259 177.616 176.300 0.095 0.000 0.995 122 D CA 1.554 55.571 54.000 0.028 0.000 0.846 122 D CB -0.452 40.319 40.800 -0.050 0.000 0.941 122 D HN 0.556 nan 8.370 nan 0.000 0.456 123 D N -0.333 120.105 120.400 0.063 0.000 2.363 123 D HA -0.094 4.546 4.640 -0.000 0.000 0.220 123 D C 1.377 177.743 176.300 0.111 0.000 0.994 123 D CA 0.346 54.389 54.000 0.071 0.000 0.890 123 D CB -0.185 40.631 40.800 0.027 0.000 0.906 123 D HN 0.167 nan 8.370 nan 0.000 0.530 124 R N -1.417 119.170 120.500 0.145 0.000 2.404 124 R HA 0.187 4.526 4.340 -0.000 0.000 0.237 124 R C 1.299 177.813 176.300 0.358 0.000 0.907 124 R CA -0.373 55.852 56.100 0.209 0.000 1.063 124 R CB -0.128 30.225 30.300 0.089 0.000 1.134 124 R HN 0.070 nan 8.270 nan 0.000 0.529 125 F N 2.584 122.658 119.950 0.205 0.000 2.102 125 F HA -0.209 4.318 4.527 0.000 0.000 0.298 125 F C 2.412 178.467 175.800 0.424 0.000 1.105 125 F CA 1.978 60.159 58.000 0.302 0.000 1.239 125 F CB 0.132 39.259 39.000 0.213 0.000 0.991 125 F HN -0.015 nan 8.300 nan 0.000 0.474 126 E N 0.126 120.654 120.200 0.547 0.000 2.051 126 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 126 E C 2.219 179.006 176.600 0.312 0.000 0.991 126 E CA 1.179 57.832 56.400 0.422 0.000 0.799 126 E CB -0.369 29.525 29.700 0.324 0.000 0.748 126 E HN 0.433 nan 8.360 nan 0.000 0.449 127 A N 0.426 123.408 122.820 0.270 0.000 1.930 127 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 127 A C 2.003 179.708 177.584 0.202 0.000 1.175 127 A CA 1.212 53.375 52.037 0.211 0.000 0.627 127 A CB -0.869 18.251 19.000 0.201 0.000 0.815 127 A HN 0.532 nan 8.150 nan 0.000 0.443 128 F N -0.706 119.303 119.950 0.099 0.000 2.069 128 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 128 F C 1.912 177.617 175.800 -0.159 0.000 1.113 128 F CA 1.750 59.721 58.000 -0.049 0.000 1.214 128 F CB -0.628 38.256 39.000 -0.193 0.000 0.978 128 F HN 0.381 nan 8.300 nan 0.000 0.474 129 W N 0.609 121.764 121.300 -0.242 0.000 2.425 129 W HA -0.106 4.554 4.660 -0.000 0.000 0.277 129 W C 2.470 178.993 176.519 0.006 0.000 1.231 129 W CA 1.183 58.371 57.345 -0.261 0.000 1.248 129 W CB -0.470 28.884 29.460 -0.176 0.000 1.117 129 W HN 0.067 nan 8.180 nan 0.000 0.568 130 E N 0.201 120.526 120.200 0.208 0.000 2.051 130 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 130 E C 2.096 178.701 176.600 0.009 0.000 0.991 130 E CA 2.133 58.617 56.400 0.140 0.000 0.799 130 E CB -0.504 29.258 29.700 0.103 0.000 0.748 130 E HN -0.011 nan 8.360 nan 0.000 0.449 131 S N -0.723 114.897 115.700 -0.134 0.000 2.383 131 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 131 S C 2.056 176.503 174.600 -0.254 0.000 1.026 131 S CA 0.991 58.999 58.200 -0.320 0.000 0.981 131 S CB -0.233 62.619 63.200 -0.581 0.000 0.818 131 S HN 0.138 nan 8.310 nan 0.000 0.472 132 V N 2.241 121.999 119.914 -0.260 0.000 2.295 132 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 132 V C 2.534 178.763 176.094 0.225 0.000 1.049 132 V CA 1.959 64.182 62.300 -0.128 0.000 1.024 132 V CB -0.661 30.847 31.823 -0.526 0.000 0.648 132 V HN 0.422 nan 8.190 nan 0.000 0.447 133 R N 0.305 121.043 120.500 0.397 0.000 2.096 133 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 133 R C 2.391 178.769 176.300 0.129 0.000 1.139 133 R CA 2.193 58.496 56.100 0.339 0.000 0.952 133 R CB -0.407 30.019 30.300 0.211 0.000 0.854 133 R HN 0.521 nan 8.270 nan 0.000 0.436 134 S N 0.136 115.863 115.700 0.046 0.000 2.400 134 S HA -0.114 4.356 4.470 -0.000 0.000 0.232 134 S C 1.822 176.458 174.600 0.059 0.000 1.025 134 S CA 1.144 59.342 58.200 -0.003 0.000 0.993 134 S CB -0.070 63.072 63.200 -0.096 0.000 0.808 134 S HN 0.590 nan 8.310 nan 0.000 0.478 135 A N 0.920 123.819 122.820 0.132 0.000 2.123 135 A HA 0.233 4.552 4.320 -0.000 0.000 0.214 135 A C 0.856 178.666 177.584 0.377 0.000 1.152 135 A CA 0.163 52.398 52.037 0.330 0.000 0.728 135 A CB -0.144 19.098 19.000 0.403 0.000 0.814 135 A HN 0.278 nan 8.150 nan 0.000 0.464 136 V N 1.102 121.183 119.914 0.279 0.000 2.455 136 V HA 0.490 4.610 4.120 -0.000 0.000 0.273 136 V C 0.855 177.050 176.094 0.167 0.000 1.045 136 V CA -0.680 61.779 62.300 0.265 0.000 0.976 136 V CB 0.112 32.108 31.823 0.288 0.000 0.993 136 V HN 0.459 nan 8.190 nan 0.000 0.475 137 A N 8.098 131.013 122.820 0.158 0.000 2.425 137 A HA 0.505 4.825 4.320 -0.000 0.000 0.242 137 A C -2.022 175.603 177.584 0.069 0.000 1.077 137 A CA -1.065 51.022 52.037 0.083 0.000 0.781 137 A CB -0.403 18.637 19.000 0.067 0.000 1.020 137 A HN 0.706 nan 8.150 nan 0.000 0.494 138 P HA 0.188 nan 4.420 nan 0.000 0.264 138 P C 0.960 178.283 177.300 0.039 0.000 1.183 138 P CA 1.782 64.897 63.100 0.024 0.000 0.763 138 P CB 0.498 32.202 31.700 0.007 0.000 0.807 139 G N 1.713 110.539 108.800 0.042 0.000 2.176 139 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.253 139 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.253 139 G C 0.557 175.505 174.900 0.080 0.000 0.979 139 G CA -0.080 45.051 45.100 0.052 0.000 0.641 139 G HN 0.900 nan 8.290 nan 0.000 0.530 140 G N -0.997 107.866 108.800 0.104 0.000 2.547 140 G HA2 0.807 4.767 3.960 -0.000 0.000 0.291 140 G HA3 0.807 4.767 3.960 -0.000 0.000 0.291 140 G C 0.092 175.101 174.900 0.182 0.000 1.211 140 G CA 0.354 45.541 45.100 0.146 0.000 0.950 140 G HN 1.603 nan 8.290 nan 0.000 0.504 141 V N -2.712 117.327 119.914 0.209 0.000 3.102 141 V HA 0.815 4.935 4.120 -0.000 0.000 0.312 141 V C -0.553 175.707 176.094 0.277 0.000 1.135 141 V CA -1.048 61.400 62.300 0.248 0.000 1.022 141 V CB 1.686 33.623 31.823 0.189 0.000 1.056 141 V HN 0.578 nan 8.190 nan 0.000 0.436 142 V N 1.968 122.067 119.914 0.307 0.000 2.435 142 V HA 0.596 4.716 4.120 -0.000 0.000 0.290 142 V C -0.130 176.019 176.094 0.091 0.000 1.030 142 V CA -0.283 62.150 62.300 0.220 0.000 0.881 142 V CB 1.198 33.192 31.823 0.286 0.000 0.983 142 V HN 1.037 nan 8.190 nan 0.000 0.445 143 E N 4.092 124.274 120.200 -0.029 0.000 2.256 143 E HA 0.745 5.095 4.350 -0.000 0.000 0.267 143 E C -1.471 174.716 176.600 -0.689 0.000 0.892 143 E CA -0.554 55.719 56.400 -0.212 0.000 0.775 143 E CB 2.945 32.715 29.700 0.116 0.000 1.207 143 E HN 0.607 nan 8.360 nan 0.000 0.420 144 F N -1.260 118.060 119.950 -1.051 0.000 2.654 144 F HA 0.644 5.170 4.527 -0.000 0.000 0.308 144 F C -1.704 173.407 175.800 -1.147 0.000 1.108 144 F CA -1.068 56.113 58.000 -1.365 0.000 0.957 144 F CB 0.682 38.818 39.000 -1.441 0.000 1.309 144 F HN 0.148 nan 8.300 nan 0.000 0.446 145 V N 2.214 121.653 119.914 -0.793 0.000 2.581 145 V HA 0.648 4.768 4.120 -0.000 0.000 0.303 145 V C -0.993 174.866 176.094 -0.391 0.000 1.041 145 V CA -0.197 61.776 62.300 -0.544 0.000 0.907 145 V CB 1.609 33.103 31.823 -0.549 0.000 0.994 145 V HN 0.937 nan 8.190 nan 0.000 0.442 146 D N 0.410 120.650 120.400 -0.267 0.000 2.713 146 D HA 0.346 4.986 4.640 -0.000 0.000 0.306 146 D C -0.933 175.282 176.300 -0.142 0.000 1.299 146 D CA -0.229 53.565 54.000 -0.343 0.000 0.823 146 D CB 2.520 43.256 40.800 -0.107 0.000 1.353 146 D HN 0.482 nan 8.370 nan 0.000 0.447 147 V N -0.971 118.829 119.914 -0.189 0.000 3.096 147 V HA 0.683 4.803 4.120 -0.000 0.000 0.306 147 V C 0.252 176.228 176.094 -0.198 0.000 1.088 147 V CA 0.169 62.270 62.300 -0.332 0.000 1.129 147 V CB 1.168 32.578 31.823 -0.688 0.000 1.014 147 V HN 0.568 nan 8.190 nan 0.000 0.486 148 T N 0.605 115.115 114.554 -0.074 0.000 2.841 148 T HA 0.451 4.800 4.350 -0.000 0.000 0.296 148 T C -1.472 173.366 174.700 0.230 0.000 1.166 148 T CA -0.494 61.657 62.100 0.085 0.000 1.007 148 T CB 1.956 70.867 68.868 0.072 0.000 1.253 148 T HN 0.998 nan 8.240 nan 0.000 0.511 149 D N 0.536 121.058 120.400 0.203 0.000 2.350 149 D HA 0.317 4.957 4.640 -0.000 0.000 0.238 149 D C -0.544 175.825 176.300 0.116 0.000 0.989 149 D CA -0.351 53.743 54.000 0.157 0.000 0.921 149 D CB 1.278 42.154 40.800 0.127 0.000 1.297 149 D HN 0.557 nan 8.370 nan 0.000 0.490 150 H N 1.713 120.794 119.070 0.018 0.000 2.897 150 H HA -0.049 4.507 4.556 -0.000 0.000 0.347 150 H C 0.804 176.136 175.328 0.006 0.000 1.068 150 H CA 0.312 56.364 56.048 0.008 0.000 1.426 150 H CB 1.080 30.837 29.762 -0.008 0.000 1.410 150 H HN 0.338 nan 8.280 nan 0.000 0.597 151 E N 4.381 124.355 120.200 -0.377 0.000 2.208 151 E HA -0.229 4.121 4.350 -0.000 0.000 0.202 151 E C 1.812 178.376 176.600 -0.060 0.000 1.014 151 E CA 1.354 57.632 56.400 -0.203 0.000 0.819 151 E CB -0.028 29.521 29.700 -0.251 0.000 0.735 151 E HN 0.647 nan 8.360 nan 0.000 0.469 152 R N -0.294 120.239 120.500 0.056 0.000 2.312 152 R HA 0.183 4.523 4.340 -0.000 0.000 0.205 152 R C 2.272 178.624 176.300 0.086 0.000 0.904 152 R CA -0.130 56.036 56.100 0.109 0.000 1.052 152 R CB 0.162 30.573 30.300 0.185 0.000 1.014 152 R HN 0.001 nan 8.270 nan 0.000 0.503 153 R N 0.723 121.277 120.500 0.090 0.000 2.083 153 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 153 R C 1.928 178.230 176.300 0.004 0.000 1.137 153 R CA 1.338 57.458 56.100 0.033 0.000 0.951 153 R CB -0.267 30.040 30.300 0.011 0.000 0.851 153 R HN 0.085 nan 8.270 nan 0.000 0.434 154 L N 1.627 122.852 121.223 0.003 0.000 2.013 154 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 154 L C 1.780 178.645 176.870 -0.009 0.000 1.073 154 L CA 1.933 56.769 54.840 -0.008 0.000 0.753 154 L CB -0.430 41.624 42.059 -0.008 0.000 0.890 154 L HN 0.210 nan 8.230 nan 0.000 0.432 155 E N -1.492 118.707 120.200 -0.002 0.000 2.106 155 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 155 E C 2.143 178.741 176.600 -0.004 0.000 0.984 155 E CA 1.031 57.429 56.400 -0.003 0.000 0.806 155 E CB -0.114 29.586 29.700 0.000 0.000 0.750 155 E HN 0.630 nan 8.360 nan 0.000 0.458 156 Q N 0.504 120.303 119.800 -0.002 0.000 2.124 156 Q HA -0.230 4.109 4.340 -0.000 0.000 0.202 156 Q C 2.256 178.247 176.000 -0.016 0.000 0.977 156 Q CA 1.355 57.153 55.803 -0.008 0.000 0.850 156 Q CB -0.100 28.632 28.738 -0.009 0.000 0.901 156 Q HN 0.317 nan 8.270 nan 0.000 0.429 157 Q N 1.142 120.930 119.800 -0.020 0.000 2.049 157 Q HA -0.179 4.161 4.340 -0.000 0.000 0.198 157 Q C -0.097 175.891 176.000 -0.020 0.000 0.971 157 Q CA 1.238 57.026 55.803 -0.025 0.000 0.833 157 Q CB 0.154 28.873 28.738 -0.032 0.000 0.896 157 Q HN 0.192 nan 8.270 nan 0.000 0.434 158 D N 1.251 121.641 120.400 -0.017 0.000 2.737 158 D HA -0.176 4.464 4.640 -0.000 0.000 0.238 158 D C -1.658 174.632 176.300 -0.016 0.000 1.157 158 D CA 0.912 54.903 54.000 -0.015 0.000 0.694 158 D CB -1.152 39.641 40.800 -0.013 0.000 1.021 158 D HN 0.420 nan 8.370 nan 0.000 0.420 159 D N -0.674 119.715 120.400 -0.018 0.000 2.303 159 D HA 0.378 5.018 4.640 -0.000 0.000 0.236 159 D C 1.205 177.495 176.300 -0.017 0.000 1.068 159 D CA 0.061 54.051 54.000 -0.018 0.000 0.830 159 D CB 1.257 42.045 40.800 -0.020 0.000 1.109 159 D HN 0.071 nan 8.370 nan 0.000 0.496 160 S N 2.569 118.260 115.700 -0.015 0.000 2.470 160 S HA -0.002 4.468 4.470 -0.000 0.000 0.225 160 S C 0.334 174.925 174.600 -0.014 0.000 1.006 160 S CA 0.145 58.337 58.200 -0.014 0.000 0.934 160 S CB -0.131 63.061 63.200 -0.012 0.000 0.778 160 S HN 0.534 nan 8.310 nan 0.000 0.517 161 E N 3.479 123.670 120.200 -0.014 0.000 2.561 161 E HA 0.339 4.689 4.350 -0.000 0.000 0.225 161 E C -2.772 173.819 176.600 -0.015 0.000 1.035 161 E CA -2.389 54.002 56.400 -0.014 0.000 0.904 161 E CB 0.613 30.305 29.700 -0.012 0.000 1.291 161 E HN 0.423 nan 8.360 nan 0.000 0.444 162 P HA -0.030 nan 4.420 nan 0.000 0.268 162 P C -0.211 177.080 177.300 -0.014 0.000 1.205 162 P CA -0.100 62.990 63.100 -0.017 0.000 0.771 162 P CB 0.846 32.536 31.700 -0.018 0.000 0.858 163 E N 2.102 122.294 120.200 -0.013 0.000 2.238 163 E HA -0.016 4.334 4.350 -0.000 0.000 0.264 163 E C 1.136 177.735 176.600 -0.002 0.000 1.136 163 E CA 0.009 56.403 56.400 -0.010 0.000 0.929 163 E CB 0.651 30.344 29.700 -0.011 0.000 1.010 163 E HN 0.219 nan 8.360 nan 0.000 0.440 164 V N 2.681 122.591 119.914 -0.006 0.000 2.759 164 V HA -0.038 4.082 4.120 -0.000 0.000 0.256 164 V C 0.577 176.674 176.094 0.006 0.000 1.080 164 V CA 1.597 63.895 62.300 -0.004 0.000 1.101 164 V CB 0.034 31.847 31.823 -0.016 0.000 0.698 164 V HN 0.565 nan 8.190 nan 0.000 0.477 165 A N 0.015 122.837 122.820 0.004 0.000 2.340 165 A HA 0.757 5.077 4.320 -0.000 0.000 0.331 165 A C -0.575 177.013 177.584 0.007 0.000 1.140 165 A CA 0.110 52.149 52.037 0.004 0.000 0.801 165 A CB 1.871 20.865 19.000 -0.010 0.000 1.234 165 A HN 1.066 nan 8.150 nan 0.000 0.469 166 V N -0.635 119.281 119.914 0.003 0.000 3.001 166 V HA 0.929 5.049 4.120 -0.000 0.000 0.314 166 V C -0.544 175.520 176.094 -0.050 0.000 1.099 166 V CA -1.092 61.204 62.300 -0.007 0.000 0.989 166 V CB 1.720 33.558 31.823 0.025 0.000 1.040 166 V HN 1.099 nan 8.190 nan 0.000 0.434 167 R N 2.619 123.090 120.500 -0.048 0.000 2.343 167 R HA 0.639 4.978 4.340 -0.000 0.000 0.320 167 R C -0.507 175.750 176.300 -0.073 0.000 0.956 167 R CA -0.376 55.686 56.100 -0.063 0.000 0.836 167 R CB 1.088 31.366 30.300 -0.038 0.000 1.151 167 R HN 0.860 nan 8.270 nan 0.000 0.450 168 R N 2.626 123.047 120.500 -0.132 0.000 2.720 168 R HA 0.510 4.850 4.340 -0.000 0.000 0.272 168 R C -0.662 175.678 176.300 0.066 0.000 0.991 168 R CA -0.789 55.254 56.100 -0.095 0.000 1.010 168 R CB 2.055 32.113 30.300 -0.404 0.000 1.141 168 R HN 0.692 nan 8.270 nan 0.000 0.494 169 T N 2.201 116.832 114.554 0.128 0.000 2.841 169 T HA 0.427 4.777 4.350 -0.000 0.000 0.285 169 T C 0.550 175.369 174.700 0.198 0.000 0.991 169 T CA -0.632 61.561 62.100 0.154 0.000 0.966 169 T CB 1.404 70.318 68.868 0.077 0.000 0.962 169 T HN 0.213 nan 8.240 nan 0.000 0.438 170 L N 2.156 123.523 121.223 0.241 0.000 2.482 170 L HA 0.266 4.606 4.340 -0.000 0.000 0.242 170 L C 2.271 179.201 176.870 0.101 0.000 1.210 170 L CA -0.489 54.456 54.840 0.174 0.000 0.819 170 L CB 0.282 42.457 42.059 0.193 0.000 1.203 170 L HN 0.732 nan 8.230 nan 0.000 0.495 171 Q N 0.381 120.223 119.800 0.068 0.000 2.030 171 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 171 Q C 1.252 177.277 176.000 0.042 0.000 0.986 171 Q CA 2.096 57.926 55.803 0.045 0.000 0.843 171 Q CB -0.116 28.640 28.738 0.030 0.000 0.904 171 Q HN 0.774 nan 8.270 nan 0.000 0.420 172 D N -1.661 118.767 120.400 0.048 0.000 2.378 172 D HA -0.005 4.635 4.640 -0.000 0.000 0.227 172 D C 1.019 177.341 176.300 0.037 0.000 1.012 172 D CA 0.976 55.000 54.000 0.039 0.000 0.905 172 D CB -0.080 40.745 40.800 0.041 0.000 0.895 172 D HN 0.417 nan 8.370 nan 0.000 0.532 173 G N 0.013 108.841 108.800 0.047 0.000 2.217 173 G HA2 -0.333 3.626 3.960 -0.000 0.000 0.246 173 G HA3 -0.333 3.626 3.960 -0.000 0.000 0.246 173 G C 0.349 175.262 174.900 0.021 0.000 0.990 173 G CA -0.123 44.995 45.100 0.031 0.000 0.627 173 G HN 0.462 nan 8.290 nan 0.000 0.522 174 R N 1.014 121.540 120.500 0.043 0.000 2.522 174 R HA 0.396 4.736 4.340 -0.000 0.000 0.284 174 R C 0.277 176.565 176.300 -0.020 0.000 1.032 174 R CA 0.897 56.983 56.100 -0.022 0.000 1.049 174 R CB 0.780 31.119 30.300 0.065 0.000 0.956 174 R HN 0.228 nan 8.270 nan 0.000 0.422 175 S N 3.449 119.007 115.700 -0.237 0.000 2.454 175 S HA 0.616 5.086 4.470 -0.000 0.000 0.306 175 S C -1.202 173.166 174.600 -0.388 0.000 1.100 175 S CA -0.650 57.456 58.200 -0.157 0.000 1.087 175 S CB 0.469 63.597 63.200 -0.119 0.000 1.019 175 S HN 0.397 nan 8.310 nan 0.000 0.480 176 F N 2.715 122.634 119.950 -0.052 0.000 2.561 176 F HA 0.507 5.034 4.527 -0.000 0.000 0.313 176 F C 0.451 176.125 175.800 -0.209 0.000 1.126 176 F CA -1.000 56.939 58.000 -0.102 0.000 0.918 176 F CB 1.748 40.710 39.000 -0.064 0.000 1.199 176 F HN 0.337 nan 8.300 nan 0.000 0.444 177 R N 3.639 124.155 120.500 0.027 0.000 2.390 177 R HA 0.723 5.062 4.340 -0.000 0.000 0.291 177 R C -0.508 175.757 176.300 -0.059 0.000 1.070 177 R CA -0.517 55.559 56.100 -0.039 0.000 1.014 177 R CB 1.202 31.487 30.300 -0.025 0.000 1.007 177 R HN 0.756 nan 8.270 nan 0.000 0.466 178 I N -1.985 118.528 120.570 -0.095 0.000 3.145 178 I HA 0.457 4.627 4.170 -0.000 0.000 0.313 178 I C -0.635 175.501 176.117 0.032 0.000 1.122 178 I CA -1.382 59.890 61.300 -0.046 0.000 0.987 178 I CB 1.917 39.835 38.000 -0.136 0.000 1.236 178 I HN 0.138 nan 8.210 nan 0.000 0.453 179 V N 2.742 122.713 119.914 0.096 0.000 2.488 179 V HA 0.317 4.437 4.120 -0.000 0.000 0.277 179 V C -0.028 176.144 176.094 0.129 0.000 1.046 179 V CA 0.082 62.429 62.300 0.079 0.000 0.986 179 V CB 0.714 32.559 31.823 0.036 0.000 0.989 179 V HN 0.680 nan 8.190 nan 0.000 0.475 180 K N 4.498 124.926 120.400 0.046 0.000 2.723 180 K HA 0.457 4.777 4.320 -0.000 0.000 0.229 180 K C -1.455 175.164 176.600 0.031 0.000 1.022 180 K CA -0.236 56.047 56.287 -0.006 0.000 1.045 180 K CB 1.396 33.949 32.500 0.089 0.000 1.227 180 K HN 0.396 nan 8.250 nan 0.000 0.516 181 V N 5.252 125.126 119.914 -0.066 0.000 2.311 181 V HA 0.442 4.562 4.120 -0.000 0.000 0.275 181 V C -0.392 175.695 176.094 -0.011 0.000 1.022 181 V CA -0.696 61.608 62.300 0.006 0.000 0.830 181 V CB 0.161 31.962 31.823 -0.036 0.000 1.012 181 V HN 0.500 nan 8.190 nan 0.000 0.452 182 F N 4.725 124.634 119.950 -0.068 0.000 2.471 182 F HA 0.468 4.995 4.527 0.000 0.000 0.365 182 F C 1.017 176.792 175.800 -0.041 0.000 1.095 182 F CA 0.007 57.975 58.000 -0.054 0.000 1.174 182 F CB 0.496 39.468 39.000 -0.045 0.000 1.105 182 F HN 0.325 nan 8.300 nan 0.000 0.535 183 R N 1.883 122.438 120.500 0.091 0.000 2.480 183 R HA 0.392 4.732 4.340 -0.000 0.000 0.306 183 R C -0.269 176.072 176.300 0.069 0.000 0.958 183 R CA -0.792 55.344 56.100 0.060 0.000 0.861 183 R CB 1.781 32.099 30.300 0.031 0.000 1.171 183 R HN 0.712 nan 8.270 nan 0.000 0.445 184 S N 2.546 118.276 115.700 0.050 0.000 2.576 184 S HA 0.110 4.580 4.470 -0.000 0.000 0.272 184 S C -1.694 172.923 174.600 0.029 0.000 1.352 184 S CA -0.981 57.238 58.200 0.033 0.000 1.021 184 S CB 0.887 64.085 63.200 -0.003 0.000 0.887 184 S HN 0.332 nan 8.310 nan 0.000 0.542 185 P HA -0.106 nan 4.420 nan 0.000 0.216 185 P C 1.611 178.914 177.300 0.005 0.000 1.153 185 P CA 2.092 65.202 63.100 0.016 0.000 0.858 185 P CB -0.266 31.436 31.700 0.004 0.000 0.789 186 A N -0.088 122.724 122.820 -0.013 0.000 1.873 186 A HA -0.242 4.078 4.320 -0.000 0.000 0.215 186 A C 2.368 179.943 177.584 -0.015 0.000 1.186 186 A CA 2.004 54.031 52.037 -0.018 0.000 0.616 186 A CB -1.408 17.573 19.000 -0.033 0.000 0.823 186 A HN 0.254 nan 8.150 nan 0.000 0.442 187 E N 0.028 120.218 120.200 -0.018 0.000 2.085 187 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 187 E C 1.855 178.440 176.600 -0.026 0.000 0.994 187 E CA 1.455 57.837 56.400 -0.030 0.000 0.801 187 E CB -0.344 29.335 29.700 -0.036 0.000 0.743 187 E HN 0.580 nan 8.360 nan 0.000 0.453 188 L N 0.331 121.564 121.223 0.016 0.000 2.056 188 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 188 L C 2.632 179.522 176.870 0.034 0.000 1.078 188 L CA 1.677 56.555 54.840 0.064 0.000 0.749 188 L CB -0.572 41.589 42.059 0.169 0.000 0.901 188 L HN 0.277 nan 8.230 nan 0.000 0.433 189 T N -0.965 113.600 114.554 0.019 0.000 2.652 189 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 189 T C 1.740 176.444 174.700 0.007 0.000 1.039 189 T CA 1.782 63.887 62.100 0.008 0.000 1.153 189 T CB -0.225 68.646 68.868 0.005 0.000 0.863 189 T HN 0.399 nan 8.240 nan 0.000 0.428 190 E N 0.909 121.108 120.200 -0.002 0.000 2.085 190 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 190 E C 2.415 179.014 176.600 -0.003 0.000 0.994 190 E CA 1.066 57.464 56.400 -0.004 0.000 0.801 190 E CB -0.006 29.685 29.700 -0.015 0.000 0.743 190 E HN 0.413 nan 8.360 nan 0.000 0.453 191 R N -0.117 120.370 120.500 -0.021 0.000 2.073 191 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 191 R C 2.608 178.934 176.300 0.043 0.000 1.120 191 R CA 1.014 57.103 56.100 -0.019 0.000 0.967 191 R CB -0.163 30.059 30.300 -0.130 0.000 0.862 191 R HN 0.259 nan 8.270 nan 0.000 0.436 192 L N -0.159 121.066 121.223 0.004 0.000 2.156 192 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 192 L C 2.226 179.166 176.870 0.117 0.000 1.095 192 L CA 1.059 55.864 54.840 -0.058 0.000 0.770 192 L CB -0.407 41.451 42.059 -0.334 0.000 0.914 192 L HN 0.194 nan 8.230 nan 0.000 0.439 193 T N 0.090 114.693 114.554 0.083 0.000 2.708 193 T HA -0.196 4.154 4.350 -0.000 0.000 0.266 193 T C 1.992 176.743 174.700 0.084 0.000 1.037 193 T CA 1.399 63.554 62.100 0.090 0.000 1.146 193 T CB -0.243 68.656 68.868 0.052 0.000 0.865 193 T HN 0.441 nan 8.240 nan 0.000 0.435 194 A N 0.849 123.712 122.820 0.071 0.000 2.076 194 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 194 A C 1.889 179.531 177.584 0.096 0.000 1.160 194 A CA 1.116 53.193 52.037 0.067 0.000 0.653 194 A CB -0.657 18.375 19.000 0.053 0.000 0.801 194 A HN 0.537 nan 8.150 nan 0.000 0.455 195 L N -1.471 119.844 121.223 0.153 0.000 2.741 195 L HA 0.317 4.657 4.340 -0.000 0.000 0.237 195 L C 1.386 178.345 176.870 0.149 0.000 1.178 195 L CA 0.399 55.358 54.840 0.199 0.000 0.973 195 L CB 0.039 42.283 42.059 0.308 0.000 1.255 195 L HN 0.515 nan 8.230 nan 0.000 0.498 196 G N -1.233 107.612 108.800 0.074 0.000 2.141 196 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.242 196 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.242 196 G C -0.386 174.415 174.900 -0.165 0.000 0.982 196 G CA -0.485 44.574 45.100 -0.069 0.000 0.662 196 G HN 0.277 nan 8.290 nan 0.000 0.527 197 W N 0.984 122.267 121.300 -0.029 0.000 2.512 197 W HA 0.683 5.343 4.660 -0.000 0.000 0.335 197 W C 0.471 176.975 176.519 -0.025 0.000 1.088 197 W CA -0.488 56.837 57.345 -0.032 0.000 1.236 197 W CB 1.539 30.939 29.460 -0.101 0.000 1.307 197 W HN 0.149 nan 8.180 nan 0.000 0.567 198 S N 1.854 117.683 115.700 0.215 0.000 2.442 198 S HA 0.589 5.058 4.470 -0.000 0.000 0.297 198 S C -0.819 173.868 174.600 0.146 0.000 1.131 198 S CA -0.716 57.566 58.200 0.137 0.000 1.092 198 S CB 0.604 63.855 63.200 0.085 0.000 0.998 198 S HN 0.411 nan 8.310 nan 0.000 0.478 199 C N 2.700 122.054 119.300 0.090 0.000 2.441 199 C HA 0.670 5.130 4.460 -0.000 0.000 0.318 199 C C 0.272 175.275 174.990 0.023 0.000 1.222 199 C CA -0.859 58.189 59.018 0.051 0.000 1.474 199 C CB 1.216 28.968 27.740 0.021 0.000 2.125 199 C HN 0.823 nan 8.230 nan 0.000 0.479 200 S N 2.051 117.755 115.700 0.006 0.000 2.594 200 S HA 0.581 5.051 4.470 -0.000 0.000 0.322 200 S C -0.506 174.074 174.600 -0.034 0.000 1.085 200 S CA -0.431 57.768 58.200 -0.002 0.000 1.116 200 S CB 0.868 64.076 63.200 0.013 0.000 0.979 200 S HN 0.531 nan 8.310 nan 0.000 0.465 201 V N 3.892 123.785 119.914 -0.036 0.000 2.444 201 V HA 0.533 4.653 4.120 -0.000 0.000 0.294 201 V C -0.707 175.376 176.094 -0.018 0.000 1.022 201 V CA -0.750 61.512 62.300 -0.064 0.000 0.850 201 V CB 1.744 33.529 31.823 -0.062 0.000 0.992 201 V HN 0.746 nan 8.190 nan 0.000 0.426 202 D N 2.863 123.266 120.400 0.004 0.000 2.780 202 D HA 0.234 4.874 4.640 -0.000 0.000 0.242 202 D C -0.596 175.743 176.300 0.065 0.000 1.135 202 D CA -0.489 53.530 54.000 0.031 0.000 0.859 202 D CB 2.993 43.811 40.800 0.030 0.000 1.530 202 D HN 0.634 nan 8.370 nan 0.000 0.493 203 E N 1.434 121.675 120.200 0.068 0.000 2.220 203 E HA 0.108 4.458 4.350 -0.000 0.000 0.272 203 E C 0.993 177.670 176.600 0.128 0.000 1.099 203 E CA -0.229 56.236 56.400 0.108 0.000 0.907 203 E CB 0.752 30.506 29.700 0.090 0.000 1.022 203 E HN 0.332 nan 8.360 nan 0.000 0.428 204 V N 2.212 122.238 119.914 0.187 0.000 3.590 204 V HA 0.248 4.368 4.120 -0.000 0.000 0.265 204 V C 0.514 176.759 176.094 0.252 0.000 1.239 204 V CA 0.208 62.615 62.300 0.179 0.000 1.117 204 V CB -0.187 31.736 31.823 0.166 0.000 0.818 204 V HN 0.662 nan 8.190 nan 0.000 0.451 205 H N -0.238 118.943 119.070 0.185 0.000 3.064 205 H HA 0.397 4.953 4.556 -0.000 0.000 0.352 205 H C -3.248 172.235 175.328 0.258 0.000 1.260 205 H CA -1.442 54.725 56.048 0.198 0.000 1.160 205 H CB 2.716 32.594 29.762 0.194 0.000 1.879 205 H HN -0.004 nan 8.280 nan 0.000 0.544 206 P HA 0.092 nan 4.420 nan 0.000 0.263 206 P C 0.615 178.069 177.300 0.257 0.000 1.195 206 P CA 2.097 65.229 63.100 0.054 0.000 0.762 206 P CB 0.376 32.025 31.700 -0.084 0.000 0.799 207 G N 1.563 110.449 108.800 0.144 0.000 2.195 207 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 207 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 207 G C -0.178 174.514 174.900 -0.346 0.000 0.984 207 G CA -0.480 44.588 45.100 -0.053 0.000 0.633 207 G HN 0.430 nan 8.290 nan 0.000 0.525 208 F N 0.146 120.217 119.950 0.201 0.000 2.569 208 F HA 0.724 5.251 4.527 -0.000 0.000 0.312 208 F C 0.098 175.975 175.800 0.128 0.000 1.109 208 F CA -1.234 56.871 58.000 0.174 0.000 0.919 208 F CB 1.827 40.962 39.000 0.226 0.000 1.211 208 F HN 0.228 nan 8.300 nan 0.000 0.446 209 L N 0.881 122.242 121.223 0.230 0.000 2.303 209 L HA 0.733 5.072 4.340 -0.000 0.000 0.266 209 L C -1.705 175.222 176.870 0.094 0.000 1.011 209 L CA -1.534 53.389 54.840 0.137 0.000 0.818 209 L CB 1.358 43.453 42.059 0.061 0.000 1.326 209 L HN 0.621 nan 8.230 nan 0.000 0.435 210 Y N 0.307 120.551 120.300 -0.094 0.000 2.442 210 Y HA 0.823 5.373 4.550 -0.000 0.000 0.344 210 Y C -0.777 174.913 175.900 -0.350 0.000 0.976 210 Y CA -0.623 57.350 58.100 -0.212 0.000 1.040 210 Y CB 2.078 40.475 38.460 -0.106 0.000 1.228 210 Y HN 1.091 nan 8.280 nan 0.000 0.451 211 A N 3.221 125.642 122.820 -0.665 0.000 2.355 211 A HA 0.757 5.077 4.320 -0.000 0.000 0.317 211 A C -1.161 176.186 177.584 -0.395 0.000 1.094 211 A CA -0.655 50.978 52.037 -0.673 0.000 0.764 211 A CB 1.226 19.287 19.000 -1.564 0.000 1.230 211 A HN 0.646 nan 8.150 nan 0.000 0.448 212 T N 1.508 115.990 114.554 -0.120 0.000 2.786 212 T HA 0.504 4.854 4.350 -0.000 0.000 0.283 212 T C -0.755 173.961 174.700 0.026 0.000 0.992 212 T CA -0.177 61.925 62.100 0.004 0.000 0.954 212 T CB 0.389 69.309 68.868 0.088 0.000 0.934 212 T HN 0.689 nan 8.240 nan 0.000 0.440 213 C N 3.649 123.007 119.300 0.097 0.000 2.408 213 C HA 0.670 5.129 4.460 -0.000 0.000 0.321 213 C C 0.320 175.574 174.990 0.441 0.000 1.245 213 C CA -1.175 57.971 59.018 0.214 0.000 1.523 213 C CB 0.744 28.516 27.740 0.054 0.000 2.178 213 C HN 0.835 nan 8.230 nan 0.000 0.488 214 R N 2.653 123.435 120.500 0.469 0.000 2.494 214 R HA 0.516 4.856 4.340 -0.000 0.000 0.305 214 R C -2.510 173.917 176.300 0.211 0.000 0.959 214 R CA -1.199 55.108 56.100 0.345 0.000 0.864 214 R CB 1.739 32.143 30.300 0.173 0.000 1.159 214 R HN 0.481 nan 8.270 nan 0.000 0.446 215 P HA 0.000 nan 4.420 nan 0.000 0.216 215 P CA 0.000 62.647 63.100 -0.754 0.000 0.800 215 P CB 0.000 31.420 31.700 -0.467 0.000 0.726