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 2bc3_1_A DATA FIRST_RESID 13 DATA SEQUENCE DEAGITGTWY NQLGSTFIVT AGADGALTGT YESXXGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKPSAASIDA AKKAGVNNGN PLDAVQQ 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.197 176.300 -0.171 0.000 2.045 13 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 13 D CB 0.000 40.797 40.800 -0.006 0.000 0.688 14 E N 1.708 121.891 120.200 -0.029 0.000 2.049 14 E HA -0.185 4.157 4.350 -0.012 0.000 0.198 14 E C 1.917 178.456 176.600 -0.103 0.000 1.007 14 E CA 1.756 58.112 56.400 -0.073 0.000 0.809 14 E CB 0.106 29.840 29.700 0.056 0.000 0.749 14 E HN 0.190 nan 8.360 nan 0.000 0.450 15 A N 0.393 123.187 122.820 -0.043 0.000 1.969 15 A HA -0.042 4.270 4.320 -0.012 0.000 0.218 15 A C 2.354 179.920 177.584 -0.030 0.000 1.169 15 A CA 1.561 53.580 52.037 -0.030 0.000 0.635 15 A CB -0.865 18.136 19.000 0.002 0.000 0.810 15 A HN 0.459 nan 8.150 nan 0.000 0.445 16 G N -0.437 108.344 108.800 -0.031 0.000 2.430 16 G HA2 -0.025 3.928 3.960 -0.012 0.000 0.216 16 G HA3 -0.025 3.928 3.960 -0.012 0.000 0.216 16 G C 1.463 176.371 174.900 0.012 0.000 1.146 16 G CA 0.963 46.098 45.100 0.057 0.000 0.793 16 G HN 0.462 nan 8.290 nan 0.000 0.537 17 I N 0.649 121.061 120.570 -0.262 0.000 2.400 17 I HA 0.004 4.167 4.170 -0.012 0.000 0.248 17 I C 1.083 177.242 176.117 0.070 0.000 1.109 17 I CA 0.270 61.461 61.300 -0.182 0.000 1.425 17 I CB -0.247 37.389 38.000 -0.606 0.000 1.094 17 I HN -0.090 nan 8.210 nan 0.000 0.425 18 T N 1.818 116.330 114.554 -0.069 0.000 2.908 18 T HA 0.380 4.723 4.350 -0.012 0.000 0.301 18 T C 0.299 174.978 174.700 -0.035 0.000 1.019 18 T CA 0.976 63.047 62.100 -0.049 0.000 1.152 18 T CB 0.430 69.254 68.868 -0.074 0.000 0.966 18 T HN 0.687 nan 8.240 nan 0.000 0.540 19 G N 2.737 111.501 108.800 -0.059 0.000 2.293 19 G HA2 0.148 4.100 3.960 -0.012 0.000 0.282 19 G HA3 0.148 4.100 3.960 -0.012 0.000 0.282 19 G C -0.803 173.942 174.900 -0.259 0.000 1.299 19 G CA -0.876 44.120 45.100 -0.173 0.000 1.018 19 G HN 0.714 nan 8.290 nan 0.000 0.478 20 T N 0.654 114.944 114.554 -0.440 0.000 2.795 20 T HA 0.611 4.953 4.350 -0.012 0.000 0.282 20 T C -1.068 173.100 174.700 -0.886 0.000 0.980 20 T CA 0.219 61.979 62.100 -0.567 0.000 1.012 20 T CB 0.945 69.537 68.868 -0.460 0.000 0.936 20 T HN 0.475 nan 8.240 nan 0.000 0.457 21 W N 1.927 122.629 121.300 -0.998 0.000 2.761 21 W HA 0.639 5.294 4.660 -0.008 0.000 0.340 21 W C -1.116 174.928 176.519 -0.792 0.000 1.072 21 W CA -0.880 55.938 57.345 -0.878 0.000 1.215 21 W CB 1.213 29.855 29.460 -1.362 0.000 1.420 21 W HN 0.574 nan 8.180 nan 0.000 0.519 22 Y N 2.420 122.821 120.300 0.169 0.000 2.462 22 Y HA 0.293 4.839 4.550 -0.007 0.000 0.346 22 Y C 0.526 176.611 175.900 0.309 0.000 0.976 22 Y CA -1.257 56.955 58.100 0.187 0.000 1.044 22 Y CB 1.349 39.843 38.460 0.058 0.000 1.230 22 Y HN 0.437 nan 8.280 nan 0.000 0.455 23 N N 0.449 119.370 118.700 0.369 0.000 2.476 23 N HA 0.150 4.883 4.740 -0.012 0.000 0.287 23 N C 0.018 175.603 175.510 0.126 0.000 1.262 23 N CA -0.634 52.467 53.050 0.085 0.000 0.980 23 N CB 0.518 38.936 38.487 -0.116 0.000 1.163 23 N HN 0.567 nan 8.380 nan 0.000 0.592 24 Q N -0.743 119.096 119.800 0.065 0.000 2.444 24 Q HA 0.311 4.644 4.340 -0.012 0.000 0.206 24 Q C 0.782 176.820 176.000 0.064 0.000 0.948 24 Q CA 0.685 56.528 55.803 0.066 0.000 0.946 24 Q CB -0.241 28.530 28.738 0.054 0.000 1.027 24 Q HN 0.564 nan 8.270 nan 0.000 0.513 25 L N -1.520 119.752 121.223 0.080 0.000 2.607 25 L HA 0.375 4.708 4.340 -0.012 0.000 0.228 25 L C 1.080 178.009 176.870 0.098 0.000 1.123 25 L CA 0.319 55.207 54.840 0.079 0.000 0.890 25 L CB 0.097 42.206 42.059 0.083 0.000 1.103 25 L HN 0.369 nan 8.230 nan 0.000 0.468 26 G N -0.657 108.224 108.800 0.134 0.000 2.195 26 G HA2 -0.283 3.669 3.960 -0.012 0.000 0.246 26 G HA3 -0.283 3.669 3.960 -0.012 0.000 0.246 26 G C 0.446 175.467 174.900 0.201 0.000 0.984 26 G CA 0.227 45.430 45.100 0.172 0.000 0.633 26 G HN 0.295 nan 8.290 nan 0.000 0.525 27 S N 1.008 116.816 115.700 0.180 0.000 2.558 27 S HA 0.469 4.932 4.470 -0.012 0.000 0.287 27 S C 0.445 175.082 174.600 0.060 0.000 1.321 27 S CA 1.097 59.380 58.200 0.139 0.000 1.048 27 S CB 0.944 64.292 63.200 0.246 0.000 0.844 27 S HN 0.629 nan 8.310 nan 0.000 0.512 28 T N 3.668 118.129 114.554 -0.155 0.000 2.886 28 T HA 0.608 4.950 4.350 -0.012 0.000 0.292 28 T C -0.692 173.757 174.700 -0.419 0.000 1.012 28 T CA -0.573 61.335 62.100 -0.319 0.000 0.982 28 T CB 0.654 69.346 68.868 -0.294 0.000 1.018 28 T HN 0.486 nan 8.240 nan 0.000 0.451 29 F N 0.956 120.588 119.950 -0.530 0.000 2.563 29 F HA 0.864 5.385 4.527 -0.010 0.000 0.316 29 F C -1.372 174.218 175.800 -0.350 0.000 1.076 29 F CA -1.620 56.080 58.000 -0.501 0.000 0.921 29 F CB 1.070 39.693 39.000 -0.630 0.000 1.209 29 F HN 0.377 nan 8.300 nan 0.000 0.462 30 I N 4.315 124.826 120.570 -0.098 0.000 2.389 30 I HA 0.579 4.741 4.170 -0.012 0.000 0.288 30 I C -1.115 174.982 176.117 -0.035 0.000 0.999 30 I CA -1.139 60.085 61.300 -0.126 0.000 1.129 30 I CB 1.711 39.638 38.000 -0.122 0.000 1.288 30 I HN 0.647 nan 8.210 nan 0.000 0.444 31 V N 5.390 125.287 119.914 -0.028 0.000 2.789 31 V HA 0.542 4.654 4.120 -0.012 0.000 0.311 31 V C -0.442 175.614 176.094 -0.063 0.000 1.073 31 V CA -0.052 62.220 62.300 -0.047 0.000 0.921 31 V CB 2.720 34.513 31.823 -0.051 0.000 1.009 31 V HN 0.765 nan 8.190 nan 0.000 0.426 32 T N 5.520 120.030 114.554 -0.073 0.000 2.779 32 T HA 0.709 5.051 4.350 -0.012 0.000 0.280 32 T C -0.206 174.446 174.700 -0.080 0.000 0.987 32 T CA 0.047 62.107 62.100 -0.067 0.000 0.966 32 T CB 1.344 70.187 68.868 -0.043 0.000 0.933 32 T HN 1.071 nan 8.240 nan 0.000 0.442 33 A N 2.898 125.648 122.820 -0.118 0.000 2.260 33 A HA 0.746 5.059 4.320 -0.012 0.000 0.308 33 A C 0.720 178.327 177.584 0.038 0.000 1.254 33 A CA -0.613 51.334 52.037 -0.150 0.000 0.874 33 A CB 0.319 18.997 19.000 -0.535 0.000 1.153 33 A HN 0.919 nan 8.150 nan 0.000 0.527 34 G N 0.184 109.089 108.800 0.176 0.000 2.477 34 G HA2 0.500 4.452 3.960 -0.012 0.000 0.304 34 G HA3 0.500 4.452 3.960 -0.012 0.000 0.304 34 G C 0.918 175.923 174.900 0.175 0.000 1.175 34 G CA 0.090 45.269 45.100 0.132 0.000 0.907 34 G HN 1.223 nan 8.290 nan 0.000 0.509 35 A N 0.113 122.987 122.820 0.090 0.000 2.066 35 A HA 0.033 4.345 4.320 -0.012 0.000 0.218 35 A C 1.748 179.341 177.584 0.016 0.000 1.157 35 A CA 1.793 53.875 52.037 0.074 0.000 0.670 35 A CB -0.150 18.875 19.000 0.042 0.000 0.804 35 A HN 0.613 nan 8.150 nan 0.000 0.453 36 D N -2.066 118.333 120.400 -0.001 0.000 2.340 36 D HA 0.258 4.891 4.640 -0.012 0.000 0.220 36 D C 1.155 177.392 176.300 -0.105 0.000 1.039 36 D CA 0.860 54.835 54.000 -0.042 0.000 0.866 36 D CB -0.492 40.299 40.800 -0.015 0.000 0.913 36 D HN 0.691 nan 8.370 nan 0.000 0.523 37 G N -0.552 108.137 108.800 -0.185 0.000 2.175 37 G HA2 -0.136 3.816 3.960 -0.012 0.000 0.244 37 G HA3 -0.136 3.816 3.960 -0.012 0.000 0.244 37 G C 0.458 175.335 174.900 -0.039 0.000 0.982 37 G CA 0.062 44.916 45.100 -0.409 0.000 0.641 37 G HN 0.803 nan 8.290 nan 0.000 0.527 38 A N 0.120 123.003 122.820 0.106 0.000 2.371 38 A HA 0.773 5.085 4.320 -0.012 0.000 0.257 38 A C 0.213 177.915 177.584 0.195 0.000 1.089 38 A CA 0.040 52.153 52.037 0.127 0.000 0.794 38 A CB 0.518 19.557 19.000 0.066 0.000 1.029 38 A HN 0.856 nan 8.150 nan 0.000 0.488 39 L N 1.845 123.141 121.223 0.121 0.000 2.333 39 L HA 0.563 4.896 4.340 -0.012 0.000 0.280 39 L C -0.380 176.480 176.870 -0.018 0.000 1.004 39 L CA -0.248 54.607 54.840 0.026 0.000 0.820 39 L CB 2.252 44.308 42.059 -0.006 0.000 1.247 39 L HN 0.738 nan 8.230 nan 0.000 0.416 40 T N 1.612 116.135 114.554 -0.051 0.000 2.916 40 T HA 0.828 5.170 4.350 -0.012 0.000 0.298 40 T C -0.035 174.621 174.700 -0.073 0.000 1.031 40 T CA -0.412 61.659 62.100 -0.049 0.000 0.993 40 T CB 2.307 71.162 68.868 -0.022 0.000 1.045 40 T HN 0.932 nan 8.240 nan 0.000 0.454 41 G N 1.447 110.204 108.800 -0.071 0.000 2.452 41 G HA2 0.569 4.522 3.960 -0.012 0.000 0.224 41 G HA3 0.569 4.522 3.960 -0.012 0.000 0.224 41 G C -1.074 173.800 174.900 -0.042 0.000 1.208 41 G CA 0.003 45.065 45.100 -0.063 0.000 0.946 41 G HN 1.052 nan 8.290 nan 0.000 0.481 42 T N -2.680 111.858 114.554 -0.026 0.000 2.903 42 T HA 0.676 5.018 4.350 -0.012 0.000 0.299 42 T C -1.722 173.027 174.700 0.082 0.000 1.093 42 T CA -0.582 61.537 62.100 0.031 0.000 1.002 42 T CB 2.481 71.367 68.868 0.031 0.000 1.127 42 T HN 1.054 nan 8.240 nan 0.000 0.488 43 Y N 1.301 121.626 120.300 0.041 0.000 2.364 43 Y HA 0.552 5.096 4.550 -0.011 0.000 0.340 43 Y C -0.261 175.795 175.900 0.259 0.000 0.975 43 Y CA -0.667 57.506 58.100 0.122 0.000 1.089 43 Y CB 1.426 39.933 38.460 0.078 0.000 1.192 43 Y HN 0.944 nan 8.280 nan 0.000 0.454 44 E N 2.841 123.101 120.200 0.100 0.000 2.340 44 E HA 0.482 4.825 4.350 -0.012 0.000 0.273 44 E C -0.985 175.736 176.600 0.201 0.000 0.891 44 E CA -1.168 55.377 56.400 0.242 0.000 0.757 44 E CB 2.009 31.772 29.700 0.104 0.000 1.231 44 E HN 0.472 nan 8.360 nan 0.000 0.439 49 N N 0.724 119.410 118.700 -0.023 0.000 2.458 49 N HA 0.527 5.260 4.740 -0.012 0.000 0.271 49 N C 1.451 176.903 175.510 -0.096 0.000 1.210 49 N CA -0.097 52.913 53.050 -0.066 0.000 0.978 49 N CB 2.017 40.446 38.487 -0.097 0.000 1.206 49 N HN 0.116 nan 8.380 nan 0.000 0.536 50 A N 0.684 123.419 122.820 -0.142 0.000 1.978 50 A HA -0.195 4.117 4.320 -0.012 0.000 0.220 50 A C 1.809 179.220 177.584 -0.288 0.000 1.170 50 A CA 1.424 53.368 52.037 -0.154 0.000 0.636 50 A CB -0.715 18.223 19.000 -0.104 0.000 0.810 50 A HN 0.826 nan 8.150 nan 0.000 0.448 51 E N 0.088 119.996 120.200 -0.487 0.000 2.338 51 E HA -0.026 4.316 4.350 -0.012 0.000 0.197 51 E C 1.357 177.835 176.600 -0.205 0.000 1.007 51 E CA 1.099 57.160 56.400 -0.565 0.000 0.849 51 E CB -0.009 29.365 29.700 -0.542 0.000 0.774 51 E HN 0.492 nan 8.360 nan 0.000 0.506 52 S N -0.146 115.492 115.700 -0.103 0.000 2.582 52 S HA 0.179 4.642 4.470 -0.012 0.000 0.234 52 S C 0.293 174.973 174.600 0.133 0.000 0.961 52 S CA -0.373 57.889 58.200 0.105 0.000 0.953 52 S CB 0.276 63.567 63.200 0.151 0.000 0.800 52 S HN 0.067 nan 8.310 nan 0.000 0.471 53 R N 0.921 121.325 120.500 -0.159 0.000 2.393 53 R HA 0.532 4.864 4.340 -0.012 0.000 0.310 53 R C -1.766 174.343 176.300 -0.320 0.000 0.968 53 R CA -0.328 55.739 56.100 -0.057 0.000 0.867 53 R CB 0.801 31.081 30.300 -0.032 0.000 1.124 53 R HN 0.182 nan 8.270 nan 0.000 0.450 54 Y N 1.414 121.822 120.300 0.180 0.000 2.512 54 Y HA 0.273 4.815 4.550 -0.013 0.000 0.348 54 Y C -0.083 175.837 175.900 0.033 0.000 0.990 54 Y CA -0.951 57.211 58.100 0.104 0.000 1.033 54 Y CB 1.997 40.494 38.460 0.061 0.000 1.259 54 Y HN 0.176 nan 8.280 nan 0.000 0.461 55 V N 4.449 124.441 119.914 0.130 0.000 2.655 55 V HA 0.121 4.233 4.120 -0.012 0.000 0.300 55 V C -0.227 175.875 176.094 0.014 0.000 1.044 55 V CA -0.036 62.294 62.300 0.051 0.000 1.095 55 V CB 0.335 32.175 31.823 0.029 0.000 0.952 55 V HN 0.535 nan 8.190 nan 0.000 0.485 56 L N 3.657 124.872 121.223 -0.014 0.000 2.354 56 L HA 0.997 5.330 4.340 -0.012 0.000 0.269 56 L C -0.464 176.385 176.870 -0.036 0.000 1.005 56 L CA -0.089 54.726 54.840 -0.040 0.000 0.819 56 L CB 2.269 44.263 42.059 -0.108 0.000 1.311 56 L HN 0.567 nan 8.230 nan 0.000 0.423 57 T N 1.002 115.564 114.554 0.012 0.000 2.923 57 T HA 0.912 5.255 4.350 -0.012 0.000 0.311 57 T C -0.504 174.251 174.700 0.092 0.000 1.183 57 T CA 0.162 62.276 62.100 0.024 0.000 1.020 57 T CB 1.385 70.264 68.868 0.019 0.000 1.165 57 T HN 1.365 nan 8.240 nan 0.000 0.482 58 G N 2.554 111.409 108.800 0.091 0.000 2.570 58 G HA2 0.688 4.640 3.960 -0.012 0.000 0.310 58 G HA3 0.688 4.640 3.960 -0.012 0.000 0.310 58 G C -1.975 173.001 174.900 0.126 0.000 1.266 58 G CA -0.734 44.454 45.100 0.147 0.000 0.825 58 G HN 0.708 nan 8.290 nan 0.000 0.483 59 R N -0.987 119.606 120.500 0.155 0.000 2.740 59 R HA 0.591 4.924 4.340 -0.012 0.000 0.273 59 R C -1.676 174.761 176.300 0.228 0.000 0.998 59 R CA -0.646 55.542 56.100 0.146 0.000 0.900 59 R CB 1.686 32.026 30.300 0.067 0.000 1.223 59 R HN 0.875 nan 8.270 nan 0.000 0.466 60 Y N -1.992 118.325 120.300 0.029 0.000 2.588 60 Y HA 0.447 4.990 4.550 -0.011 0.000 0.343 60 Y C -0.764 175.151 175.900 0.024 0.000 1.065 60 Y CA -1.597 56.521 58.100 0.030 0.000 1.038 60 Y CB 1.188 39.652 38.460 0.006 0.000 1.297 60 Y HN 0.437 nan 8.280 nan 0.000 0.467 61 D N 1.640 122.023 120.400 -0.029 0.000 2.344 61 D HA 0.099 4.731 4.640 -0.012 0.000 0.253 61 D C 0.776 176.953 176.300 -0.205 0.000 1.255 61 D CA 0.544 54.474 54.000 -0.116 0.000 0.894 61 D CB 0.885 41.700 40.800 0.025 0.000 1.067 61 D HN 0.696 nan 8.370 nan 0.000 0.492 62 S N 2.391 117.824 115.700 -0.445 0.000 2.603 62 S HA 0.215 4.677 4.470 -0.012 0.000 0.220 62 S C 0.732 175.299 174.600 -0.054 0.000 0.967 62 S CA -0.036 57.965 58.200 -0.332 0.000 0.920 62 S CB 0.184 63.138 63.200 -0.409 0.000 0.773 62 S HN 0.476 nan 8.310 nan 0.000 0.529 63 A N 2.233 125.035 122.820 -0.030 0.000 3.300 63 A HA 0.590 4.903 4.320 -0.012 0.000 0.300 63 A C -2.702 174.902 177.584 0.034 0.000 1.099 63 A CA -1.135 50.911 52.037 0.015 0.000 0.846 63 A CB 0.582 19.580 19.000 -0.004 0.000 1.255 63 A HN 0.389 nan 8.150 nan 0.000 0.519 64 P HA 0.525 nan 4.420 nan 0.000 0.277 64 P C 0.370 177.708 177.300 0.062 0.000 1.271 64 P CA -0.164 62.981 63.100 0.075 0.000 0.795 64 P CB 0.814 32.586 31.700 0.120 0.000 1.101 65 A N 0.422 123.277 122.820 0.058 0.000 2.466 65 A HA 0.295 4.608 4.320 -0.012 0.000 0.238 65 A C 1.057 178.672 177.584 0.052 0.000 1.074 65 A CA 0.354 52.419 52.037 0.047 0.000 0.774 65 A CB -0.767 18.258 19.000 0.042 0.000 1.015 65 A HN 0.626 nan 8.150 nan 0.000 0.498 66 T N -1.307 113.272 114.554 0.043 0.000 3.284 66 T HA 0.284 4.627 4.350 -0.012 0.000 0.249 66 T C -0.178 174.544 174.700 0.037 0.000 0.944 66 T CA 0.300 62.426 62.100 0.043 0.000 0.919 66 T CB -0.450 68.440 68.868 0.037 0.000 1.089 66 T HN 0.661 nan 8.240 nan 0.000 0.576 67 D N -0.577 119.845 120.400 0.037 0.000 2.535 67 D HA 0.301 4.934 4.640 -0.012 0.000 0.229 67 D C 1.480 177.799 176.300 0.031 0.000 1.238 67 D CA -0.133 53.886 54.000 0.031 0.000 0.824 67 D CB -0.283 40.533 40.800 0.027 0.000 1.045 67 D HN 0.461 nan 8.370 nan 0.000 0.500 68 G N 0.455 109.277 108.800 0.036 0.000 2.195 68 G HA2 -0.276 3.676 3.960 -0.012 0.000 0.246 68 G HA3 -0.276 3.676 3.960 -0.012 0.000 0.246 68 G C 0.448 175.368 174.900 0.035 0.000 0.984 68 G CA 0.226 45.346 45.100 0.033 0.000 0.633 68 G HN 0.806 nan 8.290 nan 0.000 0.525 69 S N 0.340 116.065 115.700 0.042 0.000 2.603 69 S HA 0.661 5.123 4.470 -0.012 0.000 0.268 69 S C 1.114 175.751 174.600 0.061 0.000 1.317 69 S CA 0.330 58.558 58.200 0.047 0.000 1.012 69 S CB 1.645 64.874 63.200 0.048 0.000 0.926 69 S HN 1.643 nan 8.310 nan 0.000 0.539 70 G N 0.150 108.988 108.800 0.062 0.000 2.653 70 G HA2 0.444 4.396 3.960 -0.012 0.000 0.265 70 G HA3 0.444 4.396 3.960 -0.012 0.000 0.265 70 G C -0.635 174.347 174.900 0.137 0.000 1.237 70 G CA -0.639 44.513 45.100 0.086 0.000 0.946 70 G HN 0.757 nan 8.290 nan 0.000 0.522 71 T N 0.910 115.591 114.554 0.211 0.000 2.801 71 T HA 0.547 4.890 4.350 -0.012 0.000 0.306 71 T C 0.590 175.424 174.700 0.223 0.000 1.020 71 T CA -0.001 62.249 62.100 0.250 0.000 0.948 71 T CB 0.957 70.047 68.868 0.370 0.000 0.962 71 T HN 0.828 nan 8.240 nan 0.000 0.465 72 A N 4.669 127.588 122.820 0.165 0.000 2.498 72 A HA 0.670 4.982 4.320 -0.012 0.000 0.239 72 A C 0.216 177.907 177.584 0.177 0.000 1.068 72 A CA -0.272 51.851 52.037 0.144 0.000 0.766 72 A CB -0.142 18.916 19.000 0.097 0.000 1.003 72 A HN 0.956 nan 8.150 nan 0.000 0.497 73 L N -0.691 120.637 121.223 0.175 0.000 2.720 73 L HA 1.005 5.338 4.340 -0.012 0.000 0.261 73 L C -0.299 176.672 176.870 0.169 0.000 1.046 73 L CA -0.575 54.391 54.840 0.209 0.000 0.886 73 L CB 1.618 43.833 42.059 0.260 0.000 1.493 73 L HN 1.057 nan 8.230 nan 0.000 0.407 74 G N -0.294 108.622 108.800 0.193 0.000 2.698 74 G HA2 0.695 4.648 3.960 -0.012 0.000 0.293 74 G HA3 0.695 4.648 3.960 -0.012 0.000 0.293 74 G C -2.472 172.579 174.900 0.253 0.000 1.437 74 G CA -0.314 44.852 45.100 0.110 0.000 0.852 74 G HN 1.224 nan 8.290 nan 0.000 0.499 75 W N -0.483 120.835 121.300 0.029 0.000 3.074 75 W HA 0.798 5.450 4.660 -0.012 0.000 0.332 75 W C -1.116 175.462 176.519 0.097 0.000 1.253 75 W CA -1.248 56.086 57.345 -0.019 0.000 1.180 75 W CB 0.999 30.343 29.460 -0.194 0.000 1.445 75 W HN 0.605 nan 8.180 nan 0.000 0.573 76 T N 1.791 116.491 114.554 0.243 0.000 2.876 76 T HA 0.637 4.979 4.350 -0.012 0.000 0.289 76 T C -1.442 173.323 174.700 0.108 0.000 1.014 76 T CA -0.666 61.508 62.100 0.123 0.000 0.986 76 T CB 1.841 70.717 68.868 0.013 0.000 1.021 76 T HN 0.447 nan 8.240 nan 0.000 0.458 77 V N 2.102 121.986 119.914 -0.050 0.000 2.483 77 V HA 0.717 4.830 4.120 -0.012 0.000 0.297 77 V C -0.023 175.647 176.094 -0.706 0.000 1.027 77 V CA -1.009 61.039 62.300 -0.420 0.000 0.855 77 V CB 1.510 32.852 31.823 -0.802 0.000 0.995 77 V HN 1.119 nan 8.190 nan 0.000 0.424 78 A N 4.043 126.579 122.820 -0.472 0.000 2.301 78 A HA 0.564 4.876 4.320 -0.012 0.000 0.298 78 A C -0.491 176.842 177.584 -0.418 0.000 1.185 78 A CA -0.384 51.425 52.037 -0.381 0.000 0.830 78 A CB 0.208 19.131 19.000 -0.127 0.000 1.112 78 A HN 0.943 nan 8.150 nan 0.000 0.508 79 W N 2.628 123.837 121.300 -0.152 0.000 1.694 79 W HA 0.329 4.981 4.660 -0.013 0.000 0.425 79 W C 0.740 177.236 176.519 -0.039 0.000 0.615 79 W CA -0.073 57.042 57.345 -0.383 0.000 2.237 79 W CB 0.174 29.368 29.460 -0.443 0.000 1.478 79 W HN 0.579 nan 8.180 nan 0.000 0.427 80 K N 2.667 123.261 120.400 0.324 0.000 2.426 80 K HA 0.225 4.538 4.320 -0.012 0.000 0.254 80 K C -0.357 176.470 176.600 0.379 0.000 0.936 80 K CA -0.458 56.026 56.287 0.329 0.000 0.801 80 K CB 0.879 33.469 32.500 0.151 0.000 1.139 80 K HN 0.179 nan 8.250 nan 0.000 0.424 81 N N 1.553 120.411 118.700 0.263 0.000 3.379 81 N HA 0.149 4.881 4.740 -0.012 0.000 0.350 81 N C -0.111 175.410 175.510 0.019 0.000 1.553 81 N CA -0.675 52.412 53.050 0.062 0.000 0.712 81 N CB -0.007 38.377 38.487 -0.173 0.000 1.880 81 N HN 0.546 nan 8.380 nan 0.000 0.648 82 N N -1.823 116.830 118.700 -0.077 0.000 2.515 82 N HA 0.071 4.803 4.740 -0.012 0.000 0.185 82 N C 0.116 175.406 175.510 -0.367 0.000 1.109 82 N CA 0.482 53.383 53.050 -0.248 0.000 0.903 82 N CB 0.017 38.260 38.487 -0.407 0.000 0.969 82 N HN 0.361 nan 8.380 nan 0.000 0.450 83 Y N 0.499 120.787 120.300 -0.019 0.000 2.539 83 Y HA 0.251 4.794 4.550 -0.012 0.000 0.284 83 Y C 0.832 176.745 175.900 0.021 0.000 1.134 83 Y CA -0.123 57.974 58.100 -0.005 0.000 1.251 83 Y CB 0.480 38.928 38.460 -0.020 0.000 1.260 83 Y HN -0.079 nan 8.280 nan 0.000 0.528 84 R N -0.162 120.464 120.500 0.210 0.000 2.764 84 R HA 0.518 4.850 4.340 -0.012 0.000 0.270 84 R C -1.851 174.542 176.300 0.156 0.000 1.014 84 R CA -1.000 55.194 56.100 0.157 0.000 0.904 84 R CB 1.454 31.856 30.300 0.171 0.000 1.236 84 R HN -0.096 nan 8.270 nan 0.000 0.466 85 N N -0.257 118.463 118.700 0.033 0.000 2.500 85 N HA 0.335 5.067 4.740 -0.012 0.000 0.291 85 N C -0.910 174.430 175.510 -0.283 0.000 1.092 85 N CA -0.280 52.714 53.050 -0.093 0.000 0.890 85 N CB 2.267 40.636 38.487 -0.198 0.000 1.466 85 N HN 0.759 nan 8.380 nan 0.000 0.507 86 A N 2.229 124.978 122.820 -0.118 0.000 2.275 86 A HA 0.155 4.468 4.320 -0.012 0.000 0.212 86 A C -0.029 177.523 177.584 -0.052 0.000 1.201 86 A CA 0.111 52.084 52.037 -0.108 0.000 0.843 86 A CB -0.535 18.424 19.000 -0.069 0.000 0.873 86 A HN 0.795 nan 8.150 nan 0.000 0.492 87 H N 0.403 119.522 119.070 0.082 0.000 2.677 87 H HA -0.149 4.399 4.556 -0.012 0.000 0.321 87 H C 0.142 175.500 175.328 0.051 0.000 1.171 87 H CA 0.864 56.945 56.048 0.055 0.000 1.139 87 H CB -2.136 27.643 29.762 0.029 0.000 1.515 87 H HN 0.851 nan 8.280 nan 0.000 0.423 88 S N -1.850 113.955 115.700 0.176 0.000 2.611 88 S HA 0.915 5.378 4.470 -0.012 0.000 0.268 88 S C -0.832 173.891 174.600 0.206 0.000 1.156 88 S CA -0.482 57.819 58.200 0.168 0.000 0.817 88 S CB 2.937 66.217 63.200 0.134 0.000 1.122 88 S HN 1.016 nan 8.310 nan 0.000 0.466 89 A N 0.596 123.495 122.820 0.131 0.000 2.547 89 A HA 0.835 5.148 4.320 -0.012 0.000 0.297 89 A C -0.670 176.886 177.584 -0.047 0.000 1.056 89 A CA -0.711 51.293 52.037 -0.055 0.000 0.688 89 A CB 1.658 20.598 19.000 -0.100 0.000 1.282 89 A HN 0.884 nan 8.150 nan 0.000 0.400 90 T N 1.980 116.420 114.554 -0.189 0.000 2.856 90 T HA 0.721 5.064 4.350 -0.012 0.000 0.283 90 T C -0.005 174.435 174.700 -0.433 0.000 1.008 90 T CA -0.099 61.785 62.100 -0.361 0.000 0.997 90 T CB 1.446 69.908 68.868 -0.677 0.000 0.992 90 T HN 1.028 nan 8.240 nan 0.000 0.454 91 T N 0.099 114.411 114.554 -0.404 0.000 2.856 91 T HA 0.643 4.986 4.350 -0.012 0.000 0.283 91 T C -1.028 173.427 174.700 -0.408 0.000 1.008 91 T CA -0.899 61.030 62.100 -0.286 0.000 0.997 91 T CB 1.224 70.004 68.868 -0.147 0.000 0.992 91 T HN 0.569 nan 8.240 nan 0.000 0.454 92 W N 1.505 122.471 121.300 -0.556 0.000 2.532 92 W HA 0.578 5.231 4.660 -0.012 0.000 0.321 92 W C -0.064 176.119 176.519 -0.559 0.000 1.037 92 W CA -0.917 56.049 57.345 -0.632 0.000 1.220 92 W CB 2.244 30.941 29.460 -1.272 0.000 1.361 92 W HN 0.711 nan 8.180 nan 0.000 0.468 93 S N 1.925 117.582 115.700 -0.073 0.000 2.519 93 S HA 0.886 5.348 4.470 -0.012 0.000 0.309 93 S C -0.126 174.495 174.600 0.035 0.000 1.100 93 S CA 0.006 58.187 58.200 -0.032 0.000 1.059 93 S CB 1.389 64.577 63.200 -0.020 0.000 1.008 93 S HN 0.766 nan 8.310 nan 0.000 0.478 94 G N 2.773 111.615 108.800 0.070 0.000 2.500 94 G HA2 0.549 4.501 3.960 -0.012 0.000 0.299 94 G HA3 0.549 4.501 3.960 -0.012 0.000 0.299 94 G C -2.153 172.832 174.900 0.141 0.000 1.242 94 G CA -0.683 44.490 45.100 0.121 0.000 0.859 94 G HN 0.872 nan 8.290 nan 0.000 0.481 95 Q N -1.261 118.637 119.800 0.163 0.000 2.377 95 Q HA 0.589 4.921 4.340 -0.012 0.000 0.279 95 Q C -1.909 174.206 176.000 0.193 0.000 1.049 95 Q CA -1.053 54.853 55.803 0.171 0.000 0.825 95 Q CB 2.661 31.477 28.738 0.130 0.000 1.401 95 Q HN 0.746 nan 8.270 nan 0.000 0.404 96 Y N 1.456 121.801 120.300 0.075 0.000 2.313 96 Y HA 0.550 5.092 4.550 -0.013 0.000 0.332 96 Y C -1.396 174.557 175.900 0.089 0.000 1.071 96 Y CA -0.523 57.605 58.100 0.046 0.000 1.169 96 Y CB 1.334 39.798 38.460 0.006 0.000 1.192 96 Y HN 0.506 nan 8.280 nan 0.000 0.487 97 V N 7.337 126.937 119.914 -0.524 0.000 2.407 97 V HA 0.525 4.638 4.120 -0.012 0.000 0.291 97 V C 0.564 176.208 176.094 -0.749 0.000 1.018 97 V CA -0.343 61.663 62.300 -0.490 0.000 0.842 97 V CB 1.027 32.754 31.823 -0.159 0.000 0.996 97 V HN 1.081 nan 8.190 nan 0.000 0.426 98 G N 2.688 111.086 108.800 -0.671 0.000 2.535 98 G HA2 0.736 4.688 3.960 -0.012 0.000 0.282 98 G HA3 0.736 4.688 3.960 -0.012 0.000 0.282 98 G C 0.227 175.082 174.900 -0.075 0.000 1.350 98 G CA 0.163 45.082 45.100 -0.302 0.000 1.039 98 G HN 1.587 nan 8.290 nan 0.000 0.509 99 G N -2.935 105.879 108.800 0.023 0.000 2.423 99 G HA2 0.420 4.372 3.960 -0.012 0.000 0.684 99 G HA3 0.420 4.372 3.960 -0.012 0.000 0.684 99 G C 0.777 175.694 174.900 0.029 0.000 1.309 99 G CA 0.350 45.464 45.100 0.023 0.000 0.950 99 G HN 1.662 nan 8.290 nan 0.000 0.587 100 A N -0.722 122.110 122.820 0.020 0.000 2.125 100 A HA 0.272 4.585 4.320 -0.012 0.000 0.219 100 A C 1.248 178.840 177.584 0.013 0.000 1.156 100 A CA 2.264 54.309 52.037 0.012 0.000 0.671 100 A CB -0.212 18.793 19.000 0.007 0.000 0.794 100 A HN 0.734 nan 8.150 nan 0.000 0.459 101 E N 0.051 120.264 120.200 0.023 0.000 3.659 101 E HA 0.499 4.842 4.350 -0.012 0.000 0.217 101 E C -0.085 176.554 176.600 0.065 0.000 1.141 101 E CA -0.134 56.289 56.400 0.037 0.000 1.340 101 E CB 0.717 30.438 29.700 0.035 0.000 1.295 101 E HN 0.488 nan 8.360 nan 0.000 0.434 102 A N 1.982 124.848 122.820 0.077 0.000 2.609 102 A HA 0.173 4.486 4.320 -0.012 0.000 0.232 102 A C 0.208 177.976 177.584 0.306 0.000 1.041 102 A CA 0.610 52.735 52.037 0.146 0.000 0.753 102 A CB 0.259 19.405 19.000 0.243 0.000 0.966 102 A HN 0.434 nan 8.150 nan 0.000 0.510 103 R N 0.385 121.059 120.500 0.291 0.000 2.629 103 R HA 0.539 4.871 4.340 -0.012 0.000 0.266 103 R C -1.607 174.818 176.300 0.208 0.000 1.051 103 R CA -0.631 55.684 56.100 0.358 0.000 0.895 103 R CB 1.841 32.269 30.300 0.215 0.000 1.246 103 R HN 0.633 nan 8.270 nan 0.000 0.459 104 I N 2.284 122.993 120.570 0.232 0.000 2.382 104 I HA 0.295 4.457 4.170 -0.012 0.000 0.285 104 I C -0.708 175.629 176.117 0.367 0.000 1.007 104 I CA -0.883 60.537 61.300 0.200 0.000 1.142 104 I CB 1.538 39.553 38.000 0.025 0.000 1.289 104 I HN 0.353 nan 8.210 nan 0.000 0.453 105 N N 5.018 123.881 118.700 0.271 0.000 2.434 105 N HA 0.432 5.165 4.740 -0.012 0.000 0.272 105 N C -0.257 175.421 175.510 0.280 0.000 1.040 105 N CA -0.130 53.075 53.050 0.258 0.000 0.956 105 N CB 1.934 40.518 38.487 0.162 0.000 1.108 105 N HN 0.643 nan 8.380 nan 0.000 0.481 106 T N -1.034 113.724 114.554 0.340 0.000 2.883 106 T HA 0.527 4.869 4.350 -0.012 0.000 0.296 106 T C -0.660 174.204 174.700 0.273 0.000 1.117 106 T CA -0.900 61.397 62.100 0.327 0.000 1.006 106 T CB 2.061 71.231 68.868 0.504 0.000 1.191 106 T HN 0.300 nan 8.240 nan 0.000 0.508 107 Q N 0.856 120.753 119.800 0.163 0.000 2.377 107 Q HA 0.570 4.903 4.340 -0.012 0.000 0.271 107 Q C -1.138 174.870 176.000 0.014 0.000 1.077 107 Q CA -1.002 54.817 55.803 0.026 0.000 0.820 107 Q CB 2.567 31.278 28.738 -0.046 0.000 1.347 107 Q HN 0.845 nan 8.270 nan 0.000 0.444 108 W N 1.746 122.960 121.300 -0.143 0.000 2.962 108 W HA 0.745 5.397 4.660 -0.013 0.000 0.341 108 W C -2.002 174.337 176.519 -0.301 0.000 1.155 108 W CA -1.066 56.050 57.345 -0.383 0.000 1.165 108 W CB 0.722 29.719 29.460 -0.771 0.000 1.435 108 W HN 0.433 nan 8.180 nan 0.000 0.546 109 L N 3.578 124.840 121.223 0.065 0.000 2.376 109 L HA 0.403 4.735 4.340 -0.012 0.000 0.275 109 L C -0.907 176.002 176.870 0.065 0.000 0.987 109 L CA -0.977 53.900 54.840 0.062 0.000 0.828 109 L CB 1.882 43.917 42.059 -0.041 0.000 1.249 109 L HN 0.296 nan 8.230 nan 0.000 0.409 110 L N 3.279 124.597 121.223 0.159 0.000 2.295 110 L HA 0.558 4.890 4.340 -0.012 0.000 0.281 110 L C -0.449 176.434 176.870 0.021 0.000 1.018 110 L CA 0.313 55.175 54.840 0.036 0.000 0.841 110 L CB 1.464 43.509 42.059 -0.022 0.000 1.218 110 L HN 0.459 nan 8.230 nan 0.000 0.424 111 T N 3.143 117.698 114.554 0.000 0.000 2.771 111 T HA 0.550 4.893 4.350 -0.012 0.000 0.281 111 T C -0.075 174.627 174.700 0.004 0.000 0.982 111 T CA -0.378 61.717 62.100 -0.009 0.000 0.978 111 T CB 1.123 69.981 68.868 -0.017 0.000 0.930 111 T HN 0.635 nan 8.240 nan 0.000 0.447 112 S N 1.592 117.283 115.700 -0.014 0.000 2.565 112 S HA 0.642 5.105 4.470 -0.012 0.000 0.290 112 S C 0.754 175.349 174.600 -0.007 0.000 1.150 112 S CA -0.910 57.291 58.200 0.000 0.000 1.058 112 S CB 1.371 64.558 63.200 -0.022 0.000 1.032 112 S HN 0.892 nan 8.310 nan 0.000 0.510 113 G N 1.770 110.580 108.800 0.018 0.000 2.378 113 G HA2 0.480 4.433 3.960 -0.012 0.000 0.255 113 G HA3 0.480 4.433 3.960 -0.012 0.000 0.255 113 G C 0.033 174.912 174.900 -0.034 0.000 1.270 113 G CA -0.263 44.831 45.100 -0.010 0.000 0.876 113 G HN 0.723 nan 8.290 nan 0.000 0.521 114 T N -1.338 113.187 114.554 -0.048 0.000 2.838 114 T HA 0.727 5.070 4.350 -0.012 0.000 0.292 114 T C 0.509 175.182 174.700 -0.046 0.000 1.113 114 T CA -0.221 61.843 62.100 -0.060 0.000 1.008 114 T CB 1.331 70.143 68.868 -0.092 0.000 1.259 114 T HN 0.782 nan 8.240 nan 0.000 0.520 115 T N -0.822 113.707 114.554 -0.041 0.000 2.766 115 T HA 0.313 4.655 4.350 -0.012 0.000 0.295 115 T C 1.077 175.772 174.700 -0.008 0.000 1.024 115 T CA -0.231 61.857 62.100 -0.020 0.000 1.018 115 T CB 0.413 69.276 68.868 -0.009 0.000 1.002 115 T HN 0.690 nan 8.240 nan 0.000 0.532 116 E N 0.684 120.889 120.200 0.009 0.000 2.110 116 E HA -0.025 4.318 4.350 -0.012 0.000 0.193 116 E C 2.317 178.954 176.600 0.062 0.000 0.988 116 E CA 1.581 57.998 56.400 0.028 0.000 0.804 116 E CB -0.867 28.849 29.700 0.027 0.000 0.745 116 E HN 0.791 nan 8.360 nan 0.000 0.458 117 A N 0.423 123.284 122.820 0.067 0.000 2.015 117 A HA -0.114 4.199 4.320 -0.012 0.000 0.219 117 A C 1.533 179.233 177.584 0.194 0.000 1.163 117 A CA 1.355 53.468 52.037 0.126 0.000 0.646 117 A CB -0.222 18.837 19.000 0.099 0.000 0.806 117 A HN 0.145 nan 8.150 nan 0.000 0.448 118 N N -0.295 118.433 118.700 0.047 0.000 2.270 118 N HA 0.236 4.969 4.740 -0.012 0.000 0.198 118 N C 1.410 176.747 175.510 -0.288 0.000 1.117 118 N CA 0.744 53.704 53.050 -0.149 0.000 0.845 118 N CB 0.067 38.464 38.487 -0.149 0.000 0.980 118 N HN 0.421 nan 8.380 nan 0.000 0.486 119 A N 1.280 124.057 122.820 -0.073 0.000 1.978 119 A HA -0.146 4.167 4.320 -0.012 0.000 0.220 119 A C 1.896 179.433 177.584 -0.077 0.000 1.170 119 A CA 1.072 53.075 52.037 -0.058 0.000 0.636 119 A CB -0.941 18.076 19.000 0.029 0.000 0.810 119 A HN 0.640 nan 8.150 nan 0.000 0.448 120 W N 1.007 122.304 121.300 -0.005 0.000 2.421 120 W HA -0.092 4.560 4.660 -0.012 0.000 0.270 120 W C 0.866 177.381 176.519 -0.006 0.000 1.233 120 W CA 1.187 58.528 57.345 -0.006 0.000 1.226 120 W CB -0.516 28.940 29.460 -0.007 0.000 1.121 120 W HN 0.523 nan 8.180 nan 0.000 0.579 121 K N 1.292 121.101 120.400 -0.985 0.000 2.514 121 K HA 0.239 4.551 4.320 -0.012 0.000 0.207 121 K C 1.337 177.670 176.600 -0.445 0.000 1.035 121 K CA 0.599 56.353 56.287 -0.888 0.000 1.113 121 K CB -0.054 31.478 32.500 -1.614 0.000 0.846 121 K HN -0.037 nan 8.250 nan 0.000 0.491 122 S N -0.227 115.303 115.700 -0.283 0.000 2.489 122 S HA -0.010 4.452 4.470 -0.012 0.000 0.228 122 S C 0.443 174.984 174.600 -0.098 0.000 0.995 122 S CA 0.095 58.196 58.200 -0.164 0.000 0.934 122 S CB -0.142 62.992 63.200 -0.110 0.000 0.771 122 S HN 0.202 nan 8.310 nan 0.000 0.522 123 T N 2.553 117.059 114.554 -0.080 0.000 2.847 123 T HA 0.560 4.903 4.350 -0.012 0.000 0.291 123 T C -0.599 174.089 174.700 -0.020 0.000 0.998 123 T CA -0.600 61.479 62.100 -0.035 0.000 0.967 123 T CB 1.372 70.224 68.868 -0.027 0.000 0.954 123 T HN 0.188 nan 8.240 nan 0.000 0.441 124 L N 2.831 124.069 121.223 0.025 0.000 2.399 124 L HA 0.774 5.107 4.340 -0.012 0.000 0.266 124 L C 0.023 176.900 176.870 0.012 0.000 1.114 124 L CA -0.887 53.987 54.840 0.057 0.000 0.804 124 L CB 1.298 43.460 42.059 0.172 0.000 1.146 124 L HN 0.328 nan 8.230 nan 0.000 0.451 125 V N 1.260 121.044 119.914 -0.216 0.000 2.823 125 V HA 0.990 5.102 4.120 -0.012 0.000 0.312 125 V C -0.189 175.282 176.094 -1.038 0.000 1.072 125 V CA 0.173 62.158 62.300 -0.524 0.000 0.937 125 V CB 1.811 33.453 31.823 -0.302 0.000 1.013 125 V HN 0.872 nan 8.190 nan 0.000 0.430 126 G N 3.819 111.571 108.800 -1.747 0.000 2.554 126 G HA2 0.678 4.631 3.960 -0.012 0.000 0.306 126 G HA3 0.678 4.631 3.960 -0.012 0.000 0.306 126 G C -1.626 172.467 174.900 -1.345 0.000 1.320 126 G CA -0.121 43.959 45.100 -1.700 0.000 0.800 126 G HN 1.543 nan 8.290 nan 0.000 0.481 127 H N -1.621 117.071 119.070 -0.630 0.000 2.980 127 H HA 0.854 5.402 4.556 -0.013 0.000 0.367 127 H C -1.744 173.740 175.328 0.261 0.000 1.206 127 H CA -0.903 55.047 56.048 -0.163 0.000 1.126 127 H CB 2.945 32.652 29.762 -0.091 0.000 1.838 127 H HN 0.555 nan 8.280 nan 0.000 0.552 128 D N -0.341 120.324 120.400 0.442 0.000 2.654 128 D HA 0.372 5.005 4.640 -0.012 0.000 0.231 128 D C -1.246 175.160 176.300 0.177 0.000 1.239 128 D CA -0.331 53.842 54.000 0.288 0.000 0.790 128 D CB 2.922 43.908 40.800 0.310 0.000 1.480 128 D HN 0.692 nan 8.370 nan 0.000 0.442 129 T N 1.241 115.778 114.554 -0.029 0.000 2.876 129 T HA 0.724 5.066 4.350 -0.012 0.000 0.289 129 T C -1.316 173.317 174.700 -0.111 0.000 1.014 129 T CA -0.388 61.750 62.100 0.063 0.000 0.986 129 T CB 0.240 69.196 68.868 0.147 0.000 1.021 129 T HN 0.179 nan 8.240 nan 0.000 0.458 130 F N 2.312 122.472 119.950 0.350 0.000 2.508 130 F HA 0.682 5.201 4.527 -0.014 0.000 0.325 130 F C 0.975 177.078 175.800 0.504 0.000 1.090 130 F CA -0.632 57.614 58.000 0.411 0.000 0.945 130 F CB 2.423 41.687 39.000 0.440 0.000 1.156 130 F HN 0.669 nan 8.300 nan 0.000 0.463 131 T N -2.191 112.752 114.554 0.648 0.000 2.831 131 T HA 0.442 4.785 4.350 -0.012 0.000 0.287 131 T C 0.235 175.066 174.700 0.220 0.000 1.070 131 T CA -0.956 61.442 62.100 0.497 0.000 1.010 131 T CB 1.991 71.012 68.868 0.254 0.000 1.264 131 T HN 0.579 nan 8.240 nan 0.000 0.532 132 K N -0.168 120.145 120.400 -0.145 0.000 2.426 132 K HA 0.315 4.628 4.320 -0.012 0.000 0.193 132 K C -0.110 176.455 176.600 -0.058 0.000 1.028 132 K CA 0.043 56.109 56.287 -0.369 0.000 1.047 132 K CB 0.348 32.529 32.500 -0.532 0.000 0.821 132 K HN 0.343 nan 8.250 nan 0.000 0.513 133 V N 2.577 122.478 119.914 -0.022 0.000 2.364 133 V HA 0.110 4.222 4.120 -0.012 0.000 0.272 133 V C 0.035 175.933 176.094 -0.326 0.000 1.036 133 V CA -0.964 61.259 62.300 -0.128 0.000 0.880 133 V CB 1.071 32.844 31.823 -0.082 0.000 0.991 133 V HN 0.096 nan 8.190 nan 0.000 0.460 134 K N 7.627 127.577 120.400 -0.750 0.000 2.436 134 K HA 0.155 4.468 4.320 -0.012 0.000 0.282 134 K C -2.054 174.279 176.600 -0.445 0.000 1.044 134 K CA -0.938 54.685 56.287 -1.107 0.000 1.028 134 K CB 0.558 32.472 32.500 -0.977 0.000 0.919 134 K HN 0.473 nan 8.250 nan 0.000 0.474 135 P HA 0.021 nan 4.420 nan 0.000 0.278 135 P C -0.709 176.526 177.300 -0.109 0.000 1.238 135 P CA -0.481 62.542 63.100 -0.128 0.000 0.794 135 P CB 1.294 32.966 31.700 -0.047 0.000 0.955 136 S N 1.011 116.666 115.700 -0.074 0.000 2.634 136 S HA 0.340 4.803 4.470 -0.012 0.000 0.261 136 S C 1.574 176.153 174.600 -0.035 0.000 1.271 136 S CA -0.048 58.118 58.200 -0.057 0.000 0.985 136 S CB 0.239 63.411 63.200 -0.046 0.000 0.968 136 S HN 0.534 nan 8.310 nan 0.000 0.568 137 A N 1.017 123.821 122.820 -0.027 0.000 1.978 137 A HA 0.124 4.437 4.320 -0.012 0.000 0.220 137 A C 2.332 179.911 177.584 -0.008 0.000 1.170 137 A CA 1.861 53.890 52.037 -0.013 0.000 0.636 137 A CB -1.754 17.239 19.000 -0.011 0.000 0.810 137 A HN 1.275 nan 8.150 nan 0.000 0.448 138 A N 0.609 123.422 122.820 -0.011 0.000 1.829 138 A HA -0.174 4.138 4.320 -0.012 0.000 0.216 138 A C 2.575 180.158 177.584 -0.002 0.000 1.207 138 A CA 3.064 55.097 52.037 -0.006 0.000 0.622 138 A CB -1.485 17.509 19.000 -0.009 0.000 0.846 138 A HN 1.251 nan 8.150 nan 0.000 0.447 139 S N 0.207 115.904 115.700 -0.005 0.000 2.381 139 S HA -0.259 4.203 4.470 -0.012 0.000 0.230 139 S C 1.876 176.481 174.600 0.009 0.000 1.052 139 S CA 1.983 60.184 58.200 0.001 0.000 1.068 139 S CB -0.993 62.203 63.200 -0.007 0.000 0.918 139 S HN 0.453 nan 8.310 nan 0.000 0.448 140 I N 1.883 122.456 120.570 0.006 0.000 2.361 140 I HA -0.158 4.005 4.170 -0.012 0.000 0.251 140 I C 2.239 178.366 176.117 0.018 0.000 1.133 140 I CA 1.616 62.926 61.300 0.016 0.000 1.413 140 I CB -0.386 37.622 38.000 0.013 0.000 1.073 140 I HN 0.309 nan 8.210 nan 0.000 0.424 141 D N 0.719 121.126 120.400 0.012 0.000 2.137 141 D HA -0.059 4.574 4.640 -0.012 0.000 0.202 141 D C 2.249 178.558 176.300 0.015 0.000 0.970 141 D CA 1.373 55.380 54.000 0.012 0.000 0.837 141 D CB -0.026 40.779 40.800 0.008 0.000 0.981 141 D HN 0.296 nan 8.370 nan 0.000 0.475 142 A N 0.953 123.783 122.820 0.015 0.000 1.969 142 A HA 0.018 4.331 4.320 -0.012 0.000 0.218 142 A C 2.254 179.853 177.584 0.025 0.000 1.169 142 A CA 1.827 53.875 52.037 0.019 0.000 0.635 142 A CB -0.472 18.539 19.000 0.017 0.000 0.810 142 A HN 0.216 nan 8.150 nan 0.000 0.445 143 A N 0.471 123.308 122.820 0.029 0.000 1.858 143 A HA -0.172 4.141 4.320 -0.012 0.000 0.216 143 A C 2.077 179.682 177.584 0.036 0.000 1.190 143 A CA 1.714 53.774 52.037 0.037 0.000 0.617 143 A CB -0.497 18.527 19.000 0.042 0.000 0.827 143 A HN 0.510 nan 8.150 nan 0.000 0.443 144 K N -0.391 120.027 120.400 0.031 0.000 2.113 144 K HA -0.223 4.089 4.320 -0.012 0.000 0.208 144 K C 2.041 178.656 176.600 0.026 0.000 1.047 144 K CA 1.804 58.108 56.287 0.028 0.000 0.928 144 K CB -0.194 32.321 32.500 0.024 0.000 0.716 144 K HN 0.318 nan 8.250 nan 0.000 0.446 145 K N 0.722 121.136 120.400 0.024 0.000 2.097 145 K HA -0.049 4.264 4.320 -0.012 0.000 0.205 145 K C 1.445 178.061 176.600 0.026 0.000 1.050 145 K CA 1.139 57.439 56.287 0.022 0.000 0.938 145 K CB 0.027 32.539 32.500 0.019 0.000 0.718 145 K HN 0.156 nan 8.250 nan 0.000 0.442 146 A N 0.376 123.215 122.820 0.032 0.000 2.476 146 A HA 0.400 4.713 4.320 -0.012 0.000 0.263 146 A C 0.219 177.829 177.584 0.044 0.000 1.342 146 A CA 0.240 52.300 52.037 0.039 0.000 0.926 146 A CB -0.944 18.083 19.000 0.045 0.000 1.019 146 A HN 0.293 nan 8.150 nan 0.000 0.515 147 G N -0.366 108.457 108.800 0.037 0.000 3.177 147 G HA2 0.083 4.036 3.960 -0.012 0.000 0.682 147 G HA3 0.083 4.036 3.960 -0.012 0.000 0.682 147 G C 0.027 174.951 174.900 0.040 0.000 1.002 147 G CA -0.258 44.864 45.100 0.036 0.000 0.910 147 G HN 1.836 nan 8.290 nan 0.000 0.538 148 V N 0.039 119.976 119.914 0.038 0.000 2.740 148 V HA 0.457 4.570 4.120 -0.012 0.000 0.303 148 V C 0.940 177.066 176.094 0.055 0.000 1.054 148 V CA 0.604 62.931 62.300 0.045 0.000 1.106 148 V CB 1.210 33.056 31.823 0.039 0.000 0.957 148 V HN 0.756 nan 8.190 nan 0.000 0.486 149 N N 1.950 120.690 118.700 0.067 0.000 2.238 149 N HA 0.174 4.907 4.740 -0.012 0.000 0.235 149 N C -0.629 175.034 175.510 0.254 0.000 1.209 149 N CA -0.452 52.653 53.050 0.091 0.000 0.879 149 N CB 0.143 38.593 38.487 -0.061 0.000 1.136 149 N HN 0.905 nan 8.380 nan 0.000 0.517 150 N N 0.126 118.908 118.700 0.136 0.000 2.453 150 N HA 0.117 4.849 4.740 -0.012 0.000 0.253 150 N C 1.021 176.296 175.510 -0.391 0.000 1.252 150 N CA -0.189 52.892 53.050 0.051 0.000 0.917 150 N CB 0.555 39.071 38.487 0.048 0.000 1.117 150 N HN 0.010 nan 8.380 nan 0.000 0.442 151 G N -0.658 107.700 108.800 -0.736 0.000 3.371 151 G HA2 0.015 3.968 3.960 -0.012 0.000 0.248 151 G HA3 0.015 3.968 3.960 -0.012 0.000 0.248 151 G C -0.238 174.119 174.900 -0.905 0.000 1.161 151 G CA -0.507 43.486 45.100 -1.845 0.000 0.796 151 G HN 0.834 nan 8.290 nan 0.000 0.539 152 N N 0.957 119.336 118.700 -0.535 0.000 2.473 152 N HA 0.539 5.271 4.740 -0.012 0.000 0.291 152 N C -2.764 172.260 175.510 -0.810 0.000 1.083 152 N CA -1.717 50.785 53.050 -0.913 0.000 0.951 152 N CB 1.754 39.759 38.487 -0.803 0.000 1.164 152 N HN -0.169 nan 8.380 nan 0.000 0.480 153 P HA -0.009 nan 4.420 nan 0.000 0.271 153 P C 0.623 177.666 177.300 -0.429 0.000 1.218 153 P CA -0.533 62.226 63.100 -0.568 0.000 0.780 153 P CB 0.916 32.298 31.700 -0.530 0.000 0.901 154 L N 2.135 123.207 121.223 -0.251 0.000 2.127 154 L HA -0.159 4.174 4.340 -0.012 0.000 0.211 154 L C 1.586 178.368 176.870 -0.147 0.000 1.089 154 L CA 1.983 56.725 54.840 -0.164 0.000 0.757 154 L CB -1.220 40.780 42.059 -0.098 0.000 0.899 154 L HN 0.291 nan 8.230 nan 0.000 0.434 155 D N -0.949 119.355 120.400 -0.160 0.000 2.371 155 D HA 0.006 4.639 4.640 -0.012 0.000 0.221 155 D C 1.904 178.152 176.300 -0.086 0.000 0.986 155 D CA 0.866 54.805 54.000 -0.101 0.000 0.899 155 D CB 0.252 41.001 40.800 -0.086 0.000 0.902 155 D HN 0.447 nan 8.370 nan 0.000 0.530 156 A N -0.455 122.255 122.820 -0.183 0.000 2.208 156 A HA 0.158 4.470 4.320 -0.012 0.000 0.209 156 A C 0.762 178.416 177.584 0.115 0.000 1.161 156 A CA 0.012 52.001 52.037 -0.080 0.000 0.782 156 A CB 0.344 19.023 19.000 -0.536 0.000 0.816 156 A HN 0.060 nan 8.150 nan 0.000 0.477 157 V N 1.244 121.167 119.914 0.014 0.000 2.407 157 V HA 0.284 4.397 4.120 -0.012 0.000 0.278 157 V C -0.092 176.028 176.094 0.043 0.000 1.037 157 V CA -0.577 61.756 62.300 0.055 0.000 0.900 157 V CB 1.278 33.105 31.823 0.007 0.000 0.983 157 V HN 0.518 nan 8.190 nan 0.000 0.459 158 Q N 4.386 124.212 119.800 0.043 0.000 2.361 158 Q HA 0.315 4.648 4.340 -0.012 0.000 0.250 158 Q C -0.106 175.893 176.000 -0.003 0.000 1.023 158 Q CA 0.250 56.056 55.803 0.004 0.000 0.915 158 Q CB 0.849 29.564 28.738 -0.040 0.000 1.238 158 Q HN 0.755 nan 8.270 nan 0.000 0.451 159 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 159 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 159 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 159 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 159 Q HN 0.000 nan 8.270 nan 0.000 0.481