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 2xz6_1_A DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYCEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 2 A N 1.399 124.208 122.820 -0.018 0.000 1.927 2 A HA -0.289 4.032 4.320 0.001 0.000 0.220 2 A C 1.803 179.372 177.584 -0.025 0.000 1.185 2 A CA 2.276 54.300 52.037 -0.021 0.000 0.639 2 A CB -0.820 18.172 19.000 -0.014 0.000 0.820 2 A HN 0.395 nan 8.150 nan 0.000 0.451 3 N N -0.410 118.280 118.700 -0.016 0.000 2.062 3 N HA -0.125 4.616 4.740 0.001 0.000 0.191 3 N C 1.666 177.148 175.510 -0.046 0.000 1.042 3 N CA 1.576 54.625 53.050 -0.001 0.000 0.845 3 N CB -0.682 37.818 38.487 0.022 0.000 1.024 3 N HN 0.411 nan 8.380 nan 0.000 0.424 4 L N 1.102 122.273 121.223 -0.087 0.000 2.081 4 L HA -0.074 4.267 4.340 0.001 0.000 0.212 4 L C 2.200 178.913 176.870 -0.261 0.000 1.080 4 L CA 1.419 56.136 54.840 -0.205 0.000 0.754 4 L CB -0.539 41.435 42.059 -0.140 0.000 0.893 4 L HN 0.181 nan 8.230 nan 0.000 0.433 5 M N -1.091 118.419 119.600 -0.150 0.000 2.065 5 M HA -0.252 4.229 4.480 0.001 0.000 0.259 5 M C 2.519 178.731 176.300 -0.146 0.000 1.069 5 M CA 2.050 57.272 55.300 -0.131 0.000 1.110 5 M CB -0.269 32.289 32.600 -0.069 0.000 1.328 5 M HN 0.250 nan 8.290 nan 0.000 0.405 6 R N 0.212 120.655 120.500 -0.094 0.000 2.073 6 R HA -0.210 4.130 4.340 0.001 0.000 0.234 6 R C 2.124 178.352 176.300 -0.120 0.000 1.134 6 R CA 1.705 57.780 56.100 -0.043 0.000 0.952 6 R CB -0.543 29.783 30.300 0.043 0.000 0.850 6 R HN 0.291 nan 8.270 nan 0.000 0.433 7 L N 1.686 122.745 121.223 -0.274 0.000 1.971 7 L HA -0.230 4.110 4.340 0.001 0.000 0.215 7 L C 1.925 178.282 176.870 -0.855 0.000 1.072 7 L CA 2.014 56.334 54.840 -0.867 0.000 0.758 7 L CB -0.540 40.805 42.059 -1.190 0.000 0.889 7 L HN 0.105 nan 8.230 nan 0.000 0.433 8 K N -0.885 119.038 120.400 -0.795 0.000 2.074 8 K HA -0.209 4.111 4.320 0.001 0.000 0.209 8 K C 2.349 178.676 176.600 -0.456 0.000 1.048 8 K CA 1.669 57.502 56.287 -0.756 0.000 0.926 8 K CB -0.433 31.785 32.500 -0.470 0.000 0.713 8 K HN 0.515 nan 8.250 nan 0.000 0.444 9 S N 1.386 116.928 115.700 -0.263 0.000 2.351 9 S HA -0.194 4.277 4.470 0.001 0.000 0.220 9 S C 1.471 175.988 174.600 -0.139 0.000 1.035 9 S CA 1.876 60.003 58.200 -0.121 0.000 1.031 9 S CB -0.350 62.807 63.200 -0.071 0.000 0.928 9 S HN 0.197 nan 8.310 nan 0.000 0.433 10 D N 0.936 121.234 120.400 -0.170 0.000 2.221 10 D HA -0.040 4.601 4.640 0.001 0.000 0.204 10 D C 1.789 177.980 176.300 -0.182 0.000 0.982 10 D CA 0.727 54.660 54.000 -0.112 0.000 0.857 10 D CB -0.262 40.537 40.800 -0.002 0.000 0.934 10 D HN 0.399 nan 8.370 nan 0.000 0.475 11 L N -1.163 119.813 121.223 -0.412 0.000 2.249 11 L HA -0.017 4.323 4.340 0.001 0.000 0.207 11 L C 1.416 178.120 176.870 -0.276 0.000 1.090 11 L CA 0.518 55.057 54.840 -0.501 0.000 0.802 11 L CB 0.112 41.559 42.059 -1.019 0.000 0.947 11 L HN -0.032 nan 8.230 nan 0.000 0.453 12 F N -1.392 118.543 119.950 -0.026 0.000 2.619 12 F HA 0.149 4.677 4.527 0.001 0.000 0.281 12 F C 1.706 177.515 175.800 0.015 0.000 1.065 12 F CA -0.147 57.860 58.000 0.012 0.000 1.304 12 F CB -0.388 38.613 39.000 0.002 0.000 1.059 12 F HN -0.018 nan 8.300 nan 0.000 0.648 13 N N 0.209 119.009 118.700 0.167 0.000 2.322 13 N HA 0.092 4.833 4.740 0.001 0.000 0.194 13 N C 1.594 177.146 175.510 0.070 0.000 1.126 13 N CA 0.149 53.260 53.050 0.101 0.000 0.845 13 N CB 0.141 38.667 38.487 0.066 0.000 0.976 13 N HN 0.239 nan 8.380 nan 0.000 0.475 14 R N 0.430 120.972 120.500 0.070 0.000 2.033 14 R HA 0.114 4.455 4.340 0.001 0.000 0.219 14 R C 0.798 177.136 176.300 0.063 0.000 1.223 14 R CA 0.724 56.857 56.100 0.054 0.000 0.971 14 R CB 0.040 30.365 30.300 0.042 0.000 0.855 14 R HN 0.215 nan 8.270 nan 0.000 0.452 15 S N 0.484 116.232 115.700 0.080 0.000 2.718 15 S HA 0.539 5.010 4.470 0.001 0.000 0.300 15 S C -2.506 172.152 174.600 0.097 0.000 1.117 15 S CA -1.493 56.756 58.200 0.080 0.000 1.002 15 S CB 1.666 64.915 63.200 0.081 0.000 1.092 15 S HN -0.030 nan 8.310 nan 0.000 0.542 16 P HA 0.137 nan 4.420 nan 0.000 0.269 16 P C -0.131 177.240 177.300 0.117 0.000 1.217 16 P CA -0.373 62.778 63.100 0.086 0.000 0.783 16 P CB 0.242 31.980 31.700 0.062 0.000 0.898 17 M N 1.585 121.259 119.600 0.123 0.000 2.240 17 M HA 0.052 4.532 4.480 0.001 0.000 0.317 17 M C -0.103 176.308 176.300 0.184 0.000 1.087 17 M CA -0.302 55.102 55.300 0.174 0.000 1.176 17 M CB 0.112 32.808 32.600 0.161 0.000 1.439 17 M HN 0.313 nan 8.290 nan 0.000 0.452 18 Y N 5.753 126.113 120.300 0.100 0.000 2.721 18 Y HA 0.107 4.658 4.550 0.001 0.000 0.329 18 Y C -1.886 174.009 175.900 -0.007 0.000 1.211 18 Y CA -1.227 56.884 58.100 0.019 0.000 1.512 18 Y CB 0.292 38.743 38.460 -0.015 0.000 1.249 18 Y HN 0.463 nan 8.280 nan 0.000 0.549 19 P HA 0.222 nan 4.420 nan 0.000 0.249 19 P C -0.027 176.961 177.300 -0.520 0.000 1.229 19 P CA 1.003 63.887 63.100 -0.360 0.000 0.788 19 P CB 0.048 31.595 31.700 -0.254 0.000 1.072 20 G N 1.003 108.997 108.800 -1.344 0.000 2.699 20 G HA2 -0.082 3.878 3.960 0.001 0.000 0.686 20 G HA3 -0.082 3.878 3.960 0.001 0.000 0.686 20 G C -3.075 171.293 174.900 -0.888 0.000 1.301 20 G CA -0.883 43.531 45.100 -1.143 0.000 0.816 20 G HN 0.015 nan 8.290 nan 0.000 0.595 21 P HA 0.453 nan 4.420 nan 0.000 0.272 21 P C 0.351 177.580 177.300 -0.118 0.000 1.240 21 P CA 0.733 63.648 63.100 -0.308 0.000 0.791 21 P CB 1.089 32.569 31.700 -0.367 0.000 0.978 22 T N -3.563 110.967 114.554 -0.040 0.000 2.841 22 T HA 0.298 4.649 4.350 0.001 0.000 0.296 22 T C 1.002 175.721 174.700 0.031 0.000 1.166 22 T CA -0.901 61.221 62.100 0.036 0.000 1.007 22 T CB 1.766 70.635 68.868 0.002 0.000 1.253 22 T HN 0.351 nan 8.240 nan 0.000 0.511 23 K N 0.151 120.577 120.400 0.043 0.000 2.113 23 K HA -0.211 4.109 4.320 0.001 0.000 0.208 23 K C 1.211 177.780 176.600 -0.052 0.000 1.047 23 K CA 2.233 58.516 56.287 -0.008 0.000 0.928 23 K CB -0.305 32.153 32.500 -0.070 0.000 0.716 23 K HN 0.588 nan 8.250 nan 0.000 0.446 24 D N 0.722 121.097 120.400 -0.041 0.000 2.097 24 D HA -0.086 4.555 4.640 0.001 0.000 0.197 24 D C 0.050 176.334 176.300 -0.026 0.000 0.984 24 D CA 1.080 55.055 54.000 -0.042 0.000 0.826 24 D CB 0.016 40.797 40.800 -0.032 0.000 0.973 24 D HN 0.230 nan 8.370 nan 0.000 0.460 25 D N 1.209 121.599 120.400 -0.016 0.000 2.483 25 D HA 0.243 4.884 4.640 0.001 0.000 0.281 25 D C -2.373 173.923 176.300 -0.006 0.000 1.174 25 D CA -1.324 52.674 54.000 -0.004 0.000 0.938 25 D CB 1.515 42.323 40.800 0.013 0.000 1.002 25 D HN 0.086 nan 8.370 nan 0.000 0.501 26 P HA 0.305 nan 4.420 nan 0.000 0.274 26 P C -0.568 176.723 177.300 -0.015 0.000 1.256 26 P CA -0.764 62.332 63.100 -0.008 0.000 0.795 26 P CB 1.021 32.730 31.700 0.015 0.000 1.038 27 L N 0.003 121.212 121.223 -0.024 0.000 2.445 27 L HA 0.546 4.887 4.340 0.001 0.000 0.262 27 L C -1.160 175.727 176.870 0.029 0.000 0.974 27 L CA -0.046 54.783 54.840 -0.018 0.000 0.822 27 L CB 2.004 44.003 42.059 -0.100 0.000 1.339 27 L HN 0.228 nan 8.230 nan 0.000 0.409 28 T N 3.747 118.343 114.554 0.070 0.000 2.791 28 T HA 0.643 4.993 4.350 0.001 0.000 0.288 28 T C -0.794 173.998 174.700 0.154 0.000 0.999 28 T CA -0.352 61.803 62.100 0.091 0.000 0.952 28 T CB 1.285 70.191 68.868 0.064 0.000 0.938 28 T HN 0.360 nan 8.240 nan 0.000 0.444 29 V N 3.904 123.913 119.914 0.157 0.000 2.435 29 V HA 0.477 4.598 4.120 0.001 0.000 0.290 29 V C 0.314 176.493 176.094 0.142 0.000 1.030 29 V CA -0.687 61.739 62.300 0.211 0.000 0.881 29 V CB 1.778 33.719 31.823 0.195 0.000 0.983 29 V HN 0.932 nan 8.190 nan 0.000 0.445 30 T N 6.390 121.026 114.554 0.136 0.000 2.772 30 T HA 0.561 4.912 4.350 0.001 0.000 0.288 30 T C -0.473 174.237 174.700 0.016 0.000 0.994 30 T CA -0.364 61.773 62.100 0.062 0.000 0.951 30 T CB 0.902 69.792 68.868 0.037 0.000 0.933 30 T HN 0.188 nan 8.240 nan 0.000 0.447 31 L N 2.903 124.112 121.223 -0.023 0.000 2.357 31 L HA 0.798 5.138 4.340 0.001 0.000 0.273 31 L C 0.703 177.467 176.870 -0.177 0.000 1.080 31 L CA 0.080 54.832 54.840 -0.146 0.000 0.803 31 L CB 1.338 43.324 42.059 -0.123 0.000 1.174 31 L HN 0.855 nan 8.230 nan 0.000 0.443 32 G N 2.185 110.772 108.800 -0.354 0.000 2.684 32 G HA2 0.516 4.477 3.960 0.001 0.000 0.289 32 G HA3 0.516 4.477 3.960 0.001 0.000 0.289 32 G C -1.603 173.028 174.900 -0.448 0.000 1.416 32 G CA -0.335 44.622 45.100 -0.238 0.000 1.235 32 G HN 0.160 nan 8.290 nan 0.000 0.576 33 F N 1.139 120.986 119.950 -0.173 0.000 2.421 33 F HA 0.601 5.129 4.527 0.001 0.000 0.337 33 F C 0.747 176.491 175.800 -0.093 0.000 1.105 33 F CA -0.425 57.457 58.000 -0.198 0.000 1.049 33 F CB 2.681 41.465 39.000 -0.360 0.000 1.139 33 F HN 0.218 nan 8.300 nan 0.000 0.479 34 T N 4.745 119.377 114.554 0.129 0.000 2.842 34 T HA 0.331 4.682 4.350 0.001 0.000 0.308 34 T C -0.859 173.956 174.700 0.190 0.000 1.041 34 T CA -0.442 61.730 62.100 0.120 0.000 0.964 34 T CB 0.751 69.659 68.868 0.067 0.000 0.972 34 T HN 0.299 nan 8.240 nan 0.000 0.460 35 L N 3.998 125.340 121.223 0.199 0.000 2.313 35 L HA 0.350 4.690 4.340 0.001 0.000 0.282 35 L C 1.149 178.200 176.870 0.302 0.000 1.092 35 L CA 0.475 55.475 54.840 0.267 0.000 0.831 35 L CB 0.710 42.915 42.059 0.242 0.000 1.159 35 L HN 0.648 nan 8.230 nan 0.000 0.442 36 Q N 1.818 121.710 119.800 0.153 0.000 2.200 36 Q HA 0.140 4.480 4.340 0.001 0.000 0.197 36 Q C -0.425 175.336 176.000 -0.398 0.000 0.953 36 Q CA 0.607 56.386 55.803 -0.039 0.000 0.851 36 Q CB 0.688 29.395 28.738 -0.052 0.000 0.938 36 Q HN 0.710 nan 8.270 nan 0.000 0.488 37 D N -1.031 119.215 120.400 -0.257 0.000 2.836 37 D HA 0.259 4.900 4.640 0.001 0.000 0.215 37 D C -1.541 174.746 176.300 -0.021 0.000 1.255 37 D CA -0.399 53.397 54.000 -0.340 0.000 0.822 37 D CB 1.481 42.172 40.800 -0.181 0.000 1.656 37 D HN -0.039 nan 8.370 nan 0.000 0.511 38 I N 4.074 124.695 120.570 0.084 0.000 2.281 38 I HA 0.137 4.308 4.170 0.001 0.000 0.293 38 I C 1.322 177.476 176.117 0.062 0.000 1.085 38 I CA -0.492 60.815 61.300 0.012 0.000 1.257 38 I CB 1.371 39.264 38.000 -0.177 0.000 1.430 38 I HN 0.278 nan 8.210 nan 0.000 0.489 39 V N 5.310 125.246 119.914 0.036 0.000 2.379 39 V HA -0.026 4.095 4.120 0.001 0.000 0.243 39 V C 0.788 176.951 176.094 0.114 0.000 1.035 39 V CA 1.265 63.614 62.300 0.082 0.000 1.035 39 V CB -0.284 31.562 31.823 0.038 0.000 0.673 39 V HN 0.719 nan 8.190 nan 0.000 0.457 40 K N -0.436 119.985 120.400 0.035 0.000 2.502 40 K HA 0.623 4.944 4.320 0.001 0.000 0.257 40 K C -2.085 174.489 176.600 -0.044 0.000 0.938 40 K CA -0.464 55.854 56.287 0.051 0.000 0.819 40 K CB 2.814 35.339 32.500 0.040 0.000 1.333 40 K HN -0.088 nan 8.250 nan 0.000 0.434 41 V N 2.956 122.879 119.914 0.013 0.000 2.525 41 V HA 0.239 4.359 4.120 0.001 0.000 0.299 41 V C -1.408 174.704 176.094 0.029 0.000 1.034 41 V CA -0.715 61.571 62.300 -0.024 0.000 0.863 41 V CB 1.705 33.518 31.823 -0.015 0.000 0.999 41 V HN 0.819 nan 8.190 nan 0.000 0.423 42 D N 3.083 123.477 120.400 -0.010 0.000 2.477 42 D HA 0.193 4.834 4.640 0.001 0.000 0.239 42 D C 1.232 177.529 176.300 -0.006 0.000 1.102 42 D CA -0.005 53.995 54.000 -0.000 0.000 0.901 42 D CB 1.650 42.442 40.800 -0.013 0.000 1.026 42 D HN 0.557 nan 8.370 nan 0.000 0.515 43 S N 1.264 116.971 115.700 0.012 0.000 2.555 43 S HA -0.139 4.332 4.470 0.001 0.000 0.230 43 S C 1.644 176.244 174.600 -0.001 0.000 0.978 43 S CA 0.793 58.996 58.200 0.005 0.000 0.934 43 S CB -0.162 63.049 63.200 0.018 0.000 0.766 43 S HN 0.320 nan 8.310 nan 0.000 0.533 44 S N 1.007 116.706 115.700 -0.001 0.000 2.528 44 S HA 0.040 4.510 4.470 0.001 0.000 0.219 44 S C 1.501 176.096 174.600 -0.008 0.000 0.985 44 S CA 0.644 58.843 58.200 -0.003 0.000 0.914 44 S CB -0.386 62.815 63.200 0.001 0.000 0.776 44 S HN 0.750 nan 8.310 nan 0.000 0.526 45 T N -2.452 112.093 114.554 -0.015 0.000 3.080 45 T HA 0.283 4.633 4.350 0.001 0.000 0.280 45 T C 0.167 174.847 174.700 -0.033 0.000 0.926 45 T CA -0.044 62.043 62.100 -0.020 0.000 0.883 45 T CB -0.364 68.493 68.868 -0.019 0.000 1.194 45 T HN 0.229 nan 8.240 nan 0.000 0.541 46 N N 2.085 120.760 118.700 -0.042 0.000 2.735 46 N HA -0.130 4.611 4.740 0.001 0.000 0.248 46 N C -0.808 174.636 175.510 -0.111 0.000 1.083 46 N CA 0.902 53.913 53.050 -0.065 0.000 0.703 46 N CB -1.303 37.154 38.487 -0.049 0.000 1.005 46 N HN 0.754 nan 8.380 nan 0.000 0.550 47 E N -0.040 120.094 120.200 -0.109 0.000 2.266 47 E HA 0.570 4.921 4.350 0.001 0.000 0.277 47 E C -0.163 176.306 176.600 -0.218 0.000 1.018 47 E CA -0.565 55.740 56.400 -0.157 0.000 0.840 47 E CB 1.967 31.617 29.700 -0.084 0.000 1.082 47 E HN -0.063 nan 8.360 nan 0.000 0.395 48 V N 2.730 122.407 119.914 -0.395 0.000 2.789 48 V HA 0.206 4.326 4.120 0.001 0.000 0.311 48 V C -1.238 174.721 176.094 -0.225 0.000 1.073 48 V CA -0.901 61.174 62.300 -0.374 0.000 0.921 48 V CB 2.323 33.824 31.823 -0.537 0.000 1.009 48 V HN 0.643 nan 8.190 nan 0.000 0.426 49 D N 4.204 124.564 120.400 -0.068 0.000 2.303 49 D HA 0.625 5.266 4.640 0.001 0.000 0.236 49 D C -0.601 175.765 176.300 0.110 0.000 1.068 49 D CA -0.089 53.948 54.000 0.062 0.000 0.830 49 D CB 1.506 42.323 40.800 0.027 0.000 1.109 49 D HN 0.284 nan 8.370 nan 0.000 0.496 50 L N 1.508 122.873 121.223 0.238 0.000 2.331 50 L HA 0.648 4.989 4.340 0.001 0.000 0.275 50 L C -0.506 176.453 176.870 0.147 0.000 1.022 50 L CA -1.229 53.750 54.840 0.231 0.000 0.812 50 L CB 1.796 44.071 42.059 0.360 0.000 1.257 50 L HN 0.043 nan 8.230 nan 0.000 0.435 51 V N 2.959 122.926 119.914 0.088 0.000 2.376 51 V HA 0.420 4.540 4.120 0.001 0.000 0.287 51 V C -1.057 175.054 176.094 0.027 0.000 1.015 51 V CA -0.494 61.778 62.300 -0.047 0.000 0.834 51 V CB 1.017 32.794 31.823 -0.077 0.000 1.001 51 V HN 0.622 nan 8.190 nan 0.000 0.428 52 Y N 2.432 122.744 120.300 0.020 0.000 2.553 52 Y HA 0.801 5.351 4.550 0.001 0.000 0.347 52 Y C -0.342 175.555 175.900 -0.005 0.000 1.019 52 Y CA -1.573 56.546 58.100 0.031 0.000 1.032 52 Y CB 0.827 39.338 38.460 0.085 0.000 1.284 52 Y HN 0.375 nan 8.280 nan 0.000 0.466 53 C N 2.020 121.406 119.300 0.144 0.000 2.388 53 C HA 0.493 4.954 4.460 0.001 0.000 0.362 53 C C 0.038 175.090 174.990 0.104 0.000 1.266 53 C CA -0.507 58.529 59.018 0.031 0.000 2.028 53 C CB 0.218 27.934 27.740 -0.040 0.000 2.440 53 C HN 0.877 nan 8.230 nan 0.000 0.547 54 E N 2.488 122.672 120.200 -0.027 0.000 2.102 54 E HA 0.203 4.553 4.350 0.001 0.000 0.263 54 E C -0.702 175.696 176.600 -0.337 0.000 0.894 54 E CA -0.136 56.088 56.400 -0.294 0.000 0.746 54 E CB 0.702 30.271 29.700 -0.218 0.000 1.129 54 E HN 0.776 nan 8.360 nan 0.000 0.416 55 Q N 4.205 123.788 119.800 -0.362 0.000 2.314 55 Q HA 0.144 4.484 4.340 0.001 0.000 0.257 55 Q C -0.937 174.958 176.000 -0.175 0.000 0.975 55 Q CA -0.239 55.425 55.803 -0.230 0.000 0.933 55 Q CB 0.927 29.559 28.738 -0.177 0.000 1.195 55 Q HN 0.554 nan 8.270 nan 0.000 0.426 56 Q N 3.417 123.194 119.800 -0.037 0.000 2.312 56 Q HA 0.537 4.877 4.340 0.001 0.000 0.263 56 Q C -1.057 175.055 176.000 0.187 0.000 0.995 56 Q CA -0.617 55.276 55.803 0.151 0.000 0.853 56 Q CB 2.502 31.465 28.738 0.375 0.000 1.300 56 Q HN 0.461 nan 8.270 nan 0.000 0.448 57 R N 2.272 122.903 120.500 0.218 0.000 2.564 57 R HA 0.540 4.881 4.340 0.001 0.000 0.284 57 R C -2.051 174.410 176.300 0.268 0.000 1.031 57 R CA -0.443 55.700 56.100 0.071 0.000 0.904 57 R CB 1.256 31.530 30.300 -0.043 0.000 1.199 57 R HN 0.738 nan 8.270 nan 0.000 0.443 58 W N 2.447 123.774 121.300 0.044 0.000 3.047 58 W HA 0.565 5.226 4.660 0.001 0.000 0.341 58 W C -1.832 174.683 176.519 -0.006 0.000 1.225 58 W CA -1.140 56.229 57.345 0.040 0.000 1.150 58 W CB 0.976 30.509 29.460 0.121 0.000 1.470 58 W HN 0.431 nan 8.180 nan 0.000 0.578 59 K N 2.281 122.756 120.400 0.124 0.000 2.463 59 K HA 0.587 4.907 4.320 0.001 0.000 0.255 59 K C -1.755 174.855 176.600 0.018 0.000 0.942 59 K CA -0.579 55.695 56.287 -0.022 0.000 0.814 59 K CB 1.291 33.754 32.500 -0.062 0.000 1.122 59 K HN 0.769 nan 8.250 nan 0.000 0.425 60 L N 4.310 125.518 121.223 -0.025 0.000 2.307 60 L HA 0.298 4.639 4.340 0.001 0.000 0.284 60 L C 0.988 177.809 176.870 -0.081 0.000 1.023 60 L CA -0.949 53.816 54.840 -0.124 0.000 0.810 60 L CB 1.486 43.427 42.059 -0.197 0.000 1.231 60 L HN 0.742 nan 8.230 nan 0.000 0.423 61 N N 0.816 119.470 118.700 -0.077 0.000 2.166 61 N HA -0.150 4.591 4.740 0.001 0.000 0.186 61 N C 1.796 177.311 175.510 0.008 0.000 1.019 61 N CA 1.536 54.570 53.050 -0.026 0.000 0.856 61 N CB 0.031 38.511 38.487 -0.010 0.000 0.993 61 N HN 0.717 nan 8.380 nan 0.000 0.426 62 S N -0.202 115.499 115.700 0.002 0.000 2.595 62 S HA 0.018 4.489 4.470 0.001 0.000 0.235 62 S C 1.433 176.090 174.600 0.094 0.000 0.974 62 S CA 0.436 58.671 58.200 0.058 0.000 0.942 62 S CB -0.267 62.983 63.200 0.085 0.000 0.766 62 S HN 0.268 nan 8.310 nan 0.000 0.536 63 L N 0.152 121.432 121.223 0.094 0.000 2.808 63 L HA 0.420 4.761 4.340 0.001 0.000 0.246 63 L C 0.444 177.469 176.870 0.258 0.000 1.153 63 L CA -0.200 54.749 54.840 0.181 0.000 0.956 63 L CB 0.032 42.200 42.059 0.181 0.000 1.270 63 L HN 0.308 nan 8.230 nan 0.000 0.528 64 M N 0.217 119.910 119.600 0.154 0.000 2.228 64 M HA 0.240 4.720 4.480 0.001 0.000 0.326 64 M C -0.697 175.783 176.300 0.301 0.000 1.122 64 M CA 0.222 55.584 55.300 0.103 0.000 1.161 64 M CB 0.806 33.418 32.600 0.020 0.000 1.437 64 M HN 0.131 nan 8.290 nan 0.000 0.465 65 W N 0.421 121.761 121.300 0.066 0.000 3.153 65 W HA 0.436 5.097 4.660 0.001 0.000 0.316 65 W C -2.132 174.471 176.519 0.139 0.000 1.255 65 W CA -0.989 56.409 57.345 0.088 0.000 1.192 65 W CB 0.405 29.850 29.460 -0.025 0.000 1.400 65 W HN 0.436 nan 8.180 nan 0.000 0.568 66 D N 2.796 123.417 120.400 0.368 0.000 2.313 66 D HA 0.360 5.001 4.640 0.001 0.000 0.239 66 D C -1.501 175.013 176.300 0.357 0.000 1.142 66 D CA -2.440 51.678 54.000 0.197 0.000 0.847 66 D CB 2.035 42.922 40.800 0.145 0.000 1.082 66 D HN 0.091 nan 8.370 nan 0.000 0.480 67 P HA -0.116 nan 4.420 nan 0.000 0.218 67 P C 0.873 178.275 177.300 0.170 0.000 1.146 67 P CA 0.786 64.013 63.100 0.212 0.000 0.813 67 P CB 0.333 31.981 31.700 -0.087 0.000 0.778 68 N N -0.391 118.358 118.700 0.082 0.000 2.244 68 N HA -0.127 4.614 4.740 0.001 0.000 0.183 68 N C 1.434 176.956 175.510 0.021 0.000 1.016 68 N CA 1.041 54.115 53.050 0.039 0.000 0.866 68 N CB -0.461 38.031 38.487 0.008 0.000 0.980 68 N HN 0.364 nan 8.380 nan 0.000 0.430 69 E N -0.834 119.384 120.200 0.031 0.000 2.427 69 E HA -0.050 4.301 4.350 0.001 0.000 0.196 69 E C -0.153 176.211 176.600 -0.394 0.000 1.028 69 E CA 0.458 56.753 56.400 -0.175 0.000 0.864 69 E CB 0.155 29.725 29.700 -0.216 0.000 0.813 69 E HN 0.437 nan 8.360 nan 0.000 0.514 70 Y N -0.442 119.890 120.300 0.054 0.000 2.577 70 Y HA 0.294 4.845 4.550 0.001 0.000 0.307 70 Y C 0.675 176.585 175.900 0.017 0.000 0.940 70 Y CA -0.324 57.778 58.100 0.002 0.000 1.132 70 Y CB 1.312 39.732 38.460 -0.066 0.000 1.184 70 Y HN -0.007 nan 8.280 nan 0.000 0.611 71 G N 1.442 110.301 108.800 0.099 0.000 2.295 71 G HA2 -0.357 3.604 3.960 0.001 0.000 0.287 71 G HA3 -0.357 3.604 3.960 0.001 0.000 0.287 71 G C 0.365 175.318 174.900 0.089 0.000 1.055 71 G CA 0.445 45.587 45.100 0.070 0.000 0.922 71 G HN 0.597 nan 8.290 nan 0.000 0.503 72 N N -2.018 116.740 118.700 0.098 0.000 2.741 72 N HA -0.187 4.554 4.740 0.001 0.000 0.251 72 N C 0.603 176.182 175.510 0.116 0.000 1.112 72 N CA 1.592 54.689 53.050 0.078 0.000 0.750 72 N CB -1.091 37.422 38.487 0.042 0.000 1.119 72 N HN 0.785 nan 8.380 nan 0.000 0.561 73 I N 1.058 121.751 120.570 0.205 0.000 2.416 73 I HA 0.020 4.191 4.170 0.001 0.000 0.288 73 I C 1.916 178.268 176.117 0.392 0.000 1.051 73 I CA 0.287 61.750 61.300 0.272 0.000 1.375 73 I CB 1.086 39.244 38.000 0.263 0.000 1.407 73 I HN 0.146 nan 8.210 nan 0.000 0.516 74 T N 0.412 115.150 114.554 0.308 0.000 3.023 74 T HA 0.174 4.525 4.350 0.001 0.000 0.249 74 T C -0.079 174.878 174.700 0.428 0.000 1.050 74 T CA 0.050 62.322 62.100 0.287 0.000 1.088 74 T CB 0.009 68.982 68.868 0.174 0.000 0.946 74 T HN 0.715 nan 8.240 nan 0.000 0.480 75 D N 0.533 121.201 120.400 0.448 0.000 2.685 75 D HA 0.494 5.134 4.640 0.001 0.000 0.236 75 D C -1.008 175.512 176.300 0.367 0.000 1.233 75 D CA -1.081 53.163 54.000 0.407 0.000 0.760 75 D CB 0.453 41.335 40.800 0.136 0.000 1.410 75 D HN 0.316 nan 8.370 nan 0.000 0.439 76 F N -2.025 118.029 119.950 0.173 0.000 2.620 76 F HA 0.829 5.357 4.527 0.001 0.000 0.320 76 F C -0.513 175.334 175.800 0.078 0.000 1.069 76 F CA -1.265 56.781 58.000 0.077 0.000 0.953 76 F CB 1.259 40.257 39.000 -0.003 0.000 1.322 76 F HN 0.106 nan 8.300 nan 0.000 0.479 77 R N 0.733 121.345 120.500 0.187 0.000 2.486 77 R HA 0.749 5.090 4.340 0.001 0.000 0.286 77 R C -0.696 175.760 176.300 0.259 0.000 0.999 77 R CA -0.637 55.524 56.100 0.101 0.000 0.993 77 R CB 1.294 31.647 30.300 0.089 0.000 1.084 77 R HN 0.958 nan 8.270 nan 0.000 0.487 78 T N -0.888 113.770 114.554 0.173 0.000 2.802 78 T HA 0.172 4.523 4.350 0.001 0.000 0.311 78 T C -0.948 173.805 174.700 0.087 0.000 1.405 78 T CA -0.446 61.782 62.100 0.214 0.000 1.016 78 T CB 1.492 70.615 68.868 0.426 0.000 1.352 78 T HN 0.529 nan 8.240 nan 0.000 0.498 79 S N 1.148 116.874 115.700 0.043 0.000 2.549 79 S HA 0.418 4.888 4.470 0.001 0.000 0.283 79 S C 1.655 176.207 174.600 -0.079 0.000 1.320 79 S CA 0.242 58.437 58.200 -0.009 0.000 1.058 79 S CB 0.367 63.553 63.200 -0.022 0.000 0.882 79 S HN 0.925 nan 8.310 nan 0.000 0.498 80 A N 4.297 127.041 122.820 -0.126 0.000 2.131 80 A HA 0.094 4.414 4.320 0.001 0.000 0.220 80 A C 2.108 179.568 177.584 -0.206 0.000 1.158 80 A CA 1.643 53.505 52.037 -0.292 0.000 0.665 80 A CB -0.897 17.782 19.000 -0.535 0.000 0.795 80 A HN 1.170 nan 8.150 nan 0.000 0.460 81 A N -0.622 122.116 122.820 -0.136 0.000 2.178 81 A HA 0.063 4.383 4.320 0.001 0.000 0.211 81 A C 1.326 178.825 177.584 -0.142 0.000 1.157 81 A CA 1.067 53.035 52.037 -0.115 0.000 0.780 81 A CB -0.161 18.792 19.000 -0.078 0.000 0.828 81 A HN 0.375 nan 8.150 nan 0.000 0.476 82 D N -0.012 120.264 120.400 -0.207 0.000 2.347 82 D HA 0.116 4.757 4.640 0.001 0.000 0.215 82 D C 0.784 176.820 176.300 -0.439 0.000 0.976 82 D CA 0.786 54.546 54.000 -0.400 0.000 0.884 82 D CB 0.052 40.506 40.800 -0.576 0.000 0.915 82 D HN 0.732 nan 8.370 nan 0.000 0.526 83 I N -4.898 115.563 120.570 -0.182 0.000 3.074 83 I HA 0.491 4.661 4.170 0.001 0.000 0.310 83 I C -0.953 175.247 176.117 0.139 0.000 1.153 83 I CA -1.545 59.771 61.300 0.026 0.000 0.993 83 I CB 1.881 39.968 38.000 0.145 0.000 1.237 83 I HN -0.226 nan 8.210 nan 0.000 0.443 84 W N 3.616 124.979 121.300 0.104 0.000 2.190 84 W HA 0.582 5.242 4.660 0.001 0.000 0.330 84 W C -0.646 175.843 176.519 -0.049 0.000 1.299 84 W CA 0.580 57.967 57.345 0.070 0.000 1.215 84 W CB 1.051 30.641 29.460 0.216 0.000 1.147 84 W HN 0.750 nan 8.180 nan 0.000 0.563 85 T N 4.120 118.022 114.554 -1.086 0.000 2.912 85 T HA 0.493 4.843 4.350 0.001 0.000 0.299 85 T C -2.749 170.792 174.700 -1.931 0.000 1.052 85 T CA -2.225 59.092 62.100 -1.306 0.000 0.996 85 T CB 1.519 70.006 68.868 -0.635 0.000 1.070 85 T HN 0.194 nan 8.240 nan 0.000 0.465 86 P HA 0.205 nan 4.420 nan 0.000 0.271 86 P C 0.098 177.164 177.300 -0.389 0.000 1.216 86 P CA -0.297 62.250 63.100 -0.921 0.000 0.771 86 P CB 0.388 31.820 31.700 -0.446 0.000 0.864 87 D N 3.372 123.701 120.400 -0.119 0.000 2.977 87 D HA -0.004 4.637 4.640 0.001 0.000 0.241 87 D C 0.062 176.462 176.300 0.168 0.000 1.206 87 D CA -0.066 53.962 54.000 0.047 0.000 0.902 87 D CB -0.503 40.398 40.800 0.168 0.000 1.131 87 D HN 0.092 nan 8.370 nan 0.000 0.447 88 I N 1.185 121.834 120.570 0.131 0.000 2.668 88 I HA 0.068 4.239 4.170 0.001 0.000 0.285 88 I C 0.632 176.914 176.117 0.275 0.000 1.168 88 I CA 0.455 61.887 61.300 0.220 0.000 1.424 88 I CB 0.064 38.168 38.000 0.174 0.000 1.377 88 I HN 0.015 nan 8.210 nan 0.000 0.560 89 T N 5.072 119.841 114.554 0.358 0.000 2.916 89 T HA 0.633 4.984 4.350 0.001 0.000 0.305 89 T C -0.251 174.600 174.700 0.251 0.000 1.119 89 T CA -0.575 61.726 62.100 0.335 0.000 1.008 89 T CB 2.147 71.230 68.868 0.359 0.000 1.129 89 T HN 0.675 nan 8.240 nan 0.000 0.480 90 A N 1.496 124.368 122.820 0.086 0.000 2.331 90 A HA 0.589 4.910 4.320 0.001 0.000 0.283 90 A C 0.135 177.786 177.584 0.112 0.000 1.142 90 A CA -0.268 51.579 52.037 -0.317 0.000 0.812 90 A CB 0.123 18.861 19.000 -0.436 0.000 1.074 90 A HN 0.875 nan 8.150 nan 0.000 0.497 91 Y N 1.426 121.653 120.300 -0.122 0.000 2.269 91 Y HA -0.046 4.505 4.550 0.001 0.000 0.294 91 Y C 2.335 178.258 175.900 0.039 0.000 1.120 91 Y CA 1.237 59.375 58.100 0.064 0.000 1.159 91 Y CB -0.744 37.743 38.460 0.045 0.000 1.024 91 Y HN 0.668 nan 8.280 nan 0.000 0.532 92 S N 0.167 115.947 115.700 0.134 0.000 2.685 92 S HA 0.113 4.583 4.470 0.001 0.000 0.240 92 S C 0.548 175.226 174.600 0.131 0.000 0.967 92 S CA -0.352 57.924 58.200 0.126 0.000 1.009 92 S CB -1.075 62.207 63.200 0.137 0.000 0.776 92 S HN 0.254 nan 8.310 nan 0.000 0.467 93 S N 1.566 117.325 115.700 0.099 0.000 2.572 93 S HA 0.287 4.758 4.470 0.001 0.000 0.279 93 S C 0.964 175.609 174.600 0.076 0.000 1.341 93 S CA 0.079 58.338 58.200 0.099 0.000 1.043 93 S CB 0.876 64.113 63.200 0.061 0.000 0.887 93 S HN 0.562 nan 8.310 nan 0.000 0.516 94 T N -1.008 113.587 114.554 0.068 0.000 3.043 94 T HA 0.391 4.741 4.350 0.001 0.000 0.272 94 T C 0.285 174.998 174.700 0.023 0.000 0.990 94 T CA -0.520 61.602 62.100 0.036 0.000 0.897 94 T CB -0.072 68.809 68.868 0.022 0.000 1.111 94 T HN 0.663 nan 8.240 nan 0.000 0.529 95 R N 1.067 121.585 120.500 0.030 0.000 2.668 95 R HA 0.522 4.863 4.340 0.001 0.000 0.272 95 R C -3.192 173.117 176.300 0.016 0.000 1.019 95 R CA -1.969 54.141 56.100 0.017 0.000 0.894 95 R CB 1.465 31.775 30.300 0.017 0.000 1.228 95 R HN 0.021 nan 8.270 nan 0.000 0.460 96 P HA -0.076 nan 4.420 nan 0.000 0.260 96 P C -0.293 177.011 177.300 0.007 0.000 1.185 96 P CA -0.110 62.985 63.100 -0.008 0.000 0.763 96 P CB 0.410 32.099 31.700 -0.018 0.000 0.776 97 V N 4.752 124.677 119.914 0.019 0.000 2.617 97 V HA -0.062 4.059 4.120 0.001 0.000 0.304 97 V C 0.026 176.122 176.094 0.003 0.000 1.040 97 V CA 0.355 62.674 62.300 0.031 0.000 1.149 97 V CB -0.118 31.743 31.823 0.063 0.000 0.914 97 V HN 0.447 nan 8.190 nan 0.000 0.487 98 Q N 5.140 124.932 119.800 -0.013 0.000 2.256 98 Q HA 0.507 4.847 4.340 0.001 0.000 0.254 98 Q C -0.666 175.304 176.000 -0.050 0.000 0.916 98 Q CA -0.714 55.072 55.803 -0.028 0.000 0.932 98 Q CB 1.998 30.718 28.738 -0.030 0.000 1.207 98 Q HN 0.712 nan 8.270 nan 0.000 0.426 99 V N 3.784 123.674 119.914 -0.039 0.000 2.465 99 V HA 0.045 4.165 4.120 0.001 0.000 0.279 99 V C 0.356 176.415 176.094 -0.059 0.000 1.045 99 V CA -0.187 62.083 62.300 -0.050 0.000 0.938 99 V CB 1.248 33.060 31.823 -0.018 0.000 0.986 99 V HN 0.719 nan 8.190 nan 0.000 0.467 100 L N 3.813 124.984 121.223 -0.086 0.000 2.638 100 L HA 0.272 4.612 4.340 0.001 0.000 0.232 100 L C 1.054 177.882 176.870 -0.071 0.000 1.099 100 L CA 0.803 55.593 54.840 -0.083 0.000 0.883 100 L CB 0.100 42.093 42.059 -0.109 0.000 1.136 100 L HN 0.834 nan 8.230 nan 0.000 0.492 101 S N -1.872 113.785 115.700 -0.071 0.000 2.671 101 S HA 0.800 5.270 4.470 0.001 0.000 0.299 101 S C -2.758 171.829 174.600 -0.021 0.000 1.116 101 S CA -1.278 56.888 58.200 -0.057 0.000 0.912 101 S CB 1.455 64.602 63.200 -0.088 0.000 1.130 101 S HN -0.163 nan 8.310 nan 0.000 0.501 102 P HA 0.233 nan 4.420 nan 0.000 0.269 102 P C -0.691 176.674 177.300 0.107 0.000 1.215 102 P CA -0.195 62.930 63.100 0.042 0.000 0.780 102 P CB 0.231 31.954 31.700 0.039 0.000 0.898 103 Q N 1.961 121.849 119.800 0.148 0.000 3.207 103 Q HA 0.311 4.652 4.340 0.001 0.000 0.335 103 Q C -0.228 175.918 176.000 0.244 0.000 1.374 103 Q CA 0.216 56.184 55.803 0.275 0.000 1.023 103 Q CB -0.350 28.480 28.738 0.154 0.000 1.576 103 Q HN 0.474 nan 8.270 nan 0.000 0.515 104 I N 0.081 120.841 120.570 0.317 0.000 2.509 104 I HA 0.668 4.839 4.170 0.001 0.000 0.293 104 I C -0.251 176.045 176.117 0.298 0.000 1.020 104 I CA -1.001 60.420 61.300 0.203 0.000 1.088 104 I CB 2.060 40.134 38.000 0.123 0.000 1.267 104 I HN 0.150 nan 8.210 nan 0.000 0.430 105 A N 5.149 128.062 122.820 0.155 0.000 2.387 105 A HA 0.907 5.227 4.320 0.001 0.000 0.298 105 A C -1.139 176.439 177.584 -0.010 0.000 1.165 105 A CA -0.586 51.534 52.037 0.139 0.000 0.814 105 A CB 1.870 20.875 19.000 0.008 0.000 1.357 105 A HN 0.392 nan 8.150 nan 0.000 0.443 106 V N 1.152 121.014 119.914 -0.088 0.000 2.349 106 V HA 0.369 4.489 4.120 0.001 0.000 0.284 106 V C -0.567 175.358 176.094 -0.283 0.000 1.014 106 V CA -0.475 61.720 62.300 -0.174 0.000 0.826 106 V CB 1.057 32.813 31.823 -0.112 0.000 1.009 106 V HN 0.603 nan 8.190 nan 0.000 0.431 107 V N 4.415 124.045 119.914 -0.473 0.000 2.465 107 V HA 0.512 4.633 4.120 0.001 0.000 0.279 107 V C 0.527 176.476 176.094 -0.242 0.000 1.045 107 V CA -0.013 62.030 62.300 -0.428 0.000 0.938 107 V CB 1.674 33.163 31.823 -0.558 0.000 0.986 107 V HN 0.921 nan 8.190 nan 0.000 0.467 108 T N 2.977 117.440 114.554 -0.152 0.000 2.932 108 T HA 0.332 4.683 4.350 0.001 0.000 0.289 108 T C 1.161 175.541 174.700 -0.532 0.000 1.039 108 T CA -0.308 61.678 62.100 -0.190 0.000 1.024 108 T CB 1.215 69.928 68.868 -0.258 0.000 1.090 108 T HN 0.887 nan 8.240 nan 0.000 0.496 109 H N 1.499 120.024 119.070 -0.908 0.000 2.456 109 H HA -0.107 4.449 4.556 0.001 0.000 0.296 109 H C 1.103 175.915 175.328 -0.859 0.000 1.079 109 H CA 1.782 56.795 56.048 -1.724 0.000 1.322 109 H CB -0.273 28.595 29.762 -1.490 0.000 1.388 109 H HN 0.650 nan 8.280 nan 0.000 0.538 110 D N 0.300 120.120 120.400 -0.967 0.000 2.378 110 D HA 0.028 4.669 4.640 0.001 0.000 0.227 110 D C 1.590 177.695 176.300 -0.325 0.000 1.012 110 D CA 0.970 54.642 54.000 -0.547 0.000 0.905 110 D CB -0.624 39.875 40.800 -0.501 0.000 0.895 110 D HN 0.651 nan 8.370 nan 0.000 0.532 111 G N 0.020 108.633 108.800 -0.311 0.000 2.141 111 G HA2 -0.244 3.716 3.960 0.001 0.000 0.231 111 G HA3 -0.244 3.716 3.960 0.001 0.000 0.231 111 G C 0.238 175.031 174.900 -0.177 0.000 0.984 111 G CA 0.305 45.314 45.100 -0.150 0.000 0.660 111 G HN 0.828 nan 8.290 nan 0.000 0.525 112 S N -0.753 114.796 115.700 -0.251 0.000 2.562 112 S HA 0.762 5.232 4.470 0.001 0.000 0.275 112 S C -0.052 174.326 174.600 -0.370 0.000 1.281 112 S CA -0.289 57.738 58.200 -0.289 0.000 1.045 112 S CB 2.691 65.736 63.200 -0.258 0.000 0.962 112 S HN 1.079 nan 8.310 nan 0.000 0.503 113 V N 4.013 123.568 119.914 -0.599 0.000 2.540 113 V HA 0.523 4.644 4.120 0.001 0.000 0.302 113 V C -0.314 175.349 176.094 -0.717 0.000 1.035 113 V CA -0.668 61.185 62.300 -0.745 0.000 0.873 113 V CB 1.539 32.634 31.823 -1.213 0.000 0.992 113 V HN 1.041 nan 8.190 nan 0.000 0.428 114 M N 5.713 125.069 119.600 -0.407 0.000 2.311 114 M HA 0.710 5.191 4.480 0.001 0.000 0.325 114 M C -2.097 174.176 176.300 -0.044 0.000 1.061 114 M CA -0.547 54.615 55.300 -0.230 0.000 0.957 114 M CB 1.588 34.097 32.600 -0.152 0.000 1.646 114 M HN 0.655 nan 8.290 nan 0.000 0.434 115 F N 7.083 126.942 119.950 -0.151 0.000 2.585 115 F HA 0.570 5.097 4.527 0.001 0.000 0.319 115 F C -1.820 173.972 175.800 -0.014 0.000 1.165 115 F CA -1.036 56.941 58.000 -0.038 0.000 0.949 115 F CB 1.289 40.346 39.000 0.096 0.000 1.218 115 F HN 0.482 nan 8.300 nan 0.000 0.453 116 I N 8.145 128.399 120.570 -0.527 0.000 2.698 116 I HA 0.262 4.432 4.170 0.001 0.000 0.276 116 I C -2.612 173.174 176.117 -0.551 0.000 1.166 116 I CA -1.546 59.478 61.300 -0.460 0.000 1.101 116 I CB 1.046 38.911 38.000 -0.226 0.000 1.305 116 I HN 0.293 nan 8.210 nan 0.000 0.526 117 P HA 0.311 nan 4.420 nan 0.000 0.280 117 P C -0.368 176.766 177.300 -0.278 0.000 1.244 117 P CA -0.097 62.705 63.100 -0.497 0.000 0.784 117 P CB 1.885 33.293 31.700 -0.487 0.000 0.913 118 A N 3.888 126.581 122.820 -0.212 0.000 2.309 118 A HA 0.481 4.802 4.320 0.001 0.000 0.298 118 A C -0.094 177.347 177.584 -0.239 0.000 1.165 118 A CA -0.339 51.576 52.037 -0.204 0.000 0.821 118 A CB 0.487 19.393 19.000 -0.156 0.000 1.102 118 A HN 0.597 nan 8.150 nan 0.000 0.500 119 Q N 0.566 120.129 119.800 -0.395 0.000 2.389 119 Q HA 0.470 4.811 4.340 0.001 0.000 0.277 119 Q C -0.916 174.812 176.000 -0.452 0.000 1.082 119 Q CA -0.767 54.792 55.803 -0.406 0.000 0.810 119 Q CB 2.949 31.422 28.738 -0.443 0.000 1.374 119 Q HN 0.762 nan 8.270 nan 0.000 0.422 120 R N 2.027 122.387 120.500 -0.232 0.000 2.310 120 R HA 0.487 4.827 4.340 0.001 0.000 0.324 120 R C -1.616 174.664 176.300 -0.034 0.000 0.955 120 R CA -0.576 55.443 56.100 -0.135 0.000 0.830 120 R CB 0.772 31.028 30.300 -0.072 0.000 1.154 120 R HN 0.529 nan 8.270 nan 0.000 0.458 121 L N 2.565 123.833 121.223 0.074 0.000 2.346 121 L HA 0.495 4.835 4.340 0.001 0.000 0.276 121 L C -1.152 175.872 176.870 0.257 0.000 1.006 121 L CA 0.029 54.996 54.840 0.212 0.000 0.817 121 L CB 2.381 44.692 42.059 0.420 0.000 1.272 121 L HN 0.482 nan 8.230 nan 0.000 0.421 122 S N 4.807 120.634 115.700 0.211 0.000 2.474 122 S HA 0.728 5.199 4.470 0.001 0.000 0.321 122 S C -0.877 173.865 174.600 0.237 0.000 1.080 122 S CA -0.387 57.922 58.200 0.182 0.000 1.106 122 S CB 0.373 63.614 63.200 0.068 0.000 0.984 122 S HN 0.499 nan 8.310 nan 0.000 0.464 123 F N 0.465 120.424 119.950 0.016 0.000 2.631 123 F HA 0.734 5.262 4.527 0.001 0.000 0.328 123 F C -0.649 175.153 175.800 0.004 0.000 1.067 123 F CA -1.850 56.150 58.000 -0.000 0.000 0.969 123 F CB 0.689 39.675 39.000 -0.023 0.000 1.332 123 F HN 0.269 nan 8.300 nan 0.000 0.490 124 M N 2.691 122.305 119.600 0.024 0.000 2.184 124 M HA 0.406 4.886 4.480 0.001 0.000 0.351 124 M C -0.886 175.337 176.300 -0.129 0.000 1.395 124 M CA -0.062 55.196 55.300 -0.070 0.000 1.117 124 M CB 0.659 33.277 32.600 0.029 0.000 1.708 124 M HN 0.726 nan 8.290 nan 0.000 0.468 125 c N 3.651 122.111 118.600 -0.233 0.000 2.716 125 c HA 0.300 4.870 4.570 0.001 0.000 0.366 125 c C -1.112 172.921 174.090 -0.096 0.000 1.073 125 c CA -0.873 55.355 56.329 -0.168 0.000 1.260 125 c CB 1.312 43.593 42.510 -0.382 0.000 1.755 125 c HN 0.879 nan 8.230 nan 0.000 0.475 126 D N 6.895 127.274 120.400 -0.037 0.000 2.365 126 D HA 0.318 4.958 4.640 0.001 0.000 0.237 126 D C -1.273 175.007 176.300 -0.033 0.000 1.190 126 D CA -1.689 52.292 54.000 -0.031 0.000 0.867 126 D CB 1.451 42.239 40.800 -0.019 0.000 1.050 126 D HN 0.527 nan 8.370 nan 0.000 0.491 127 P HA 0.032 nan 4.420 nan 0.000 0.255 127 P C -0.023 177.238 177.300 -0.065 0.000 1.301 127 P CA -0.212 62.856 63.100 -0.053 0.000 0.817 127 P CB -0.091 31.609 31.700 -0.001 0.000 1.259 128 T N 1.128 115.655 114.554 -0.045 0.000 2.778 128 T HA 0.271 4.622 4.350 0.001 0.000 0.282 128 T C 1.480 176.146 174.700 -0.058 0.000 0.983 128 T CA 1.730 63.807 62.100 -0.038 0.000 1.193 128 T CB -0.407 68.444 68.868 -0.027 0.000 0.938 128 T HN 0.405 nan 8.240 nan 0.000 0.523 129 G N 2.490 111.260 108.800 -0.050 0.000 2.176 129 G HA2 -0.274 3.686 3.960 0.001 0.000 0.232 129 G HA3 -0.274 3.686 3.960 0.001 0.000 0.232 129 G C 1.066 175.914 174.900 -0.087 0.000 0.986 129 G CA 0.111 45.175 45.100 -0.060 0.000 0.643 129 G HN 0.698 nan 8.290 nan 0.000 0.522 130 V N 1.904 121.755 119.914 -0.105 0.000 2.828 130 V HA -0.039 4.082 4.120 0.001 0.000 0.260 130 V C 2.162 178.243 176.094 -0.021 0.000 1.101 130 V CA 2.868 65.093 62.300 -0.124 0.000 1.123 130 V CB -0.175 31.603 31.823 -0.074 0.000 0.704 130 V HN 0.670 nan 8.190 nan 0.000 0.493 131 D N -0.419 119.974 120.400 -0.011 0.000 2.328 131 D HA 0.057 4.697 4.640 0.001 0.000 0.221 131 D C 1.062 177.350 176.300 -0.019 0.000 1.072 131 D CA 0.724 54.720 54.000 -0.007 0.000 0.850 131 D CB -0.076 40.724 40.800 -0.000 0.000 0.922 131 D HN 0.606 nan 8.370 nan 0.000 0.516 132 S N -0.799 114.883 115.700 -0.029 0.000 2.690 132 S HA 0.274 4.745 4.470 0.001 0.000 0.285 132 S C 1.044 175.629 174.600 -0.026 0.000 1.135 132 S CA -0.609 57.575 58.200 -0.027 0.000 1.020 132 S CB 2.111 65.292 63.200 -0.032 0.000 1.159 132 S HN 0.028 nan 8.310 nan 0.000 0.534 133 E N 0.085 120.272 120.200 -0.022 0.000 2.166 133 E HA -0.055 4.296 4.350 0.001 0.000 0.192 133 E C 1.739 178.327 176.600 -0.020 0.000 0.967 133 E CA 0.626 57.015 56.400 -0.018 0.000 0.840 133 E CB -0.129 29.563 29.700 -0.013 0.000 0.795 133 E HN 0.793 nan 8.360 nan 0.000 0.470 134 E N 0.676 120.861 120.200 -0.024 0.000 2.482 134 E HA 0.016 4.367 4.350 0.001 0.000 0.196 134 E C 1.041 177.616 176.600 -0.041 0.000 1.047 134 E CA 0.814 57.198 56.400 -0.026 0.000 0.869 134 E CB -0.025 29.662 29.700 -0.023 0.000 0.836 134 E HN 0.268 nan 8.360 nan 0.000 0.520 135 G N 0.476 109.241 108.800 -0.058 0.000 2.645 135 G HA2 -0.279 3.682 3.960 0.001 0.000 0.246 135 G HA3 -0.279 3.682 3.960 0.001 0.000 0.246 135 G C -0.567 174.242 174.900 -0.153 0.000 1.322 135 G CA 0.066 45.101 45.100 -0.109 0.000 0.898 135 G HN 0.569 nan 8.290 nan 0.000 0.573 136 V N -0.469 119.277 119.914 -0.279 0.000 2.876 136 V HA 0.827 4.947 4.120 0.001 0.000 0.312 136 V C 0.086 176.051 176.094 -0.214 0.000 1.085 136 V CA 0.331 62.473 62.300 -0.264 0.000 0.945 136 V CB 2.303 33.923 31.823 -0.338 0.000 1.017 136 V HN 1.396 nan 8.190 nan 0.000 0.428 137 T N 4.829 119.344 114.554 -0.065 0.000 2.797 137 T HA 0.597 4.948 4.350 0.001 0.000 0.279 137 T C -0.804 173.958 174.700 0.102 0.000 0.991 137 T CA -0.216 61.912 62.100 0.046 0.000 0.979 137 T CB 0.990 69.881 68.868 0.038 0.000 0.943 137 T HN 0.818 nan 8.240 nan 0.000 0.444 138 c N 2.410 121.141 118.600 0.218 0.000 2.889 138 c HA 0.995 5.565 4.570 0.001 0.000 0.307 138 c C -0.379 173.857 174.090 0.243 0.000 1.251 138 c CA -0.294 56.187 56.329 0.254 0.000 1.593 138 c CB 1.300 44.024 42.510 0.357 0.000 2.104 138 c HN 1.084 nan 8.230 nan 0.000 0.476 139 A N 0.932 123.894 122.820 0.236 0.000 2.587 139 A HA 0.876 5.196 4.320 0.001 0.000 0.293 139 A C -1.569 176.043 177.584 0.048 0.000 1.087 139 A CA -0.442 51.652 52.037 0.095 0.000 0.692 139 A CB 1.608 20.631 19.000 0.038 0.000 1.291 139 A HN 1.634 nan 8.150 nan 0.000 0.407 140 V N 1.170 120.979 119.914 -0.176 0.000 2.777 140 V HA 0.565 4.686 4.120 0.001 0.000 0.306 140 V C -1.207 174.657 176.094 -0.384 0.000 1.112 140 V CA -0.704 61.407 62.300 -0.316 0.000 0.917 140 V CB 1.882 33.291 31.823 -0.689 0.000 1.018 140 V HN 0.903 nan 8.190 nan 0.000 0.426 141 K N 5.706 125.882 120.400 -0.373 0.000 2.172 141 K HA 0.600 4.921 4.320 0.001 0.000 0.276 141 K C -1.428 174.676 176.600 -0.825 0.000 1.013 141 K CA -0.099 55.943 56.287 -0.409 0.000 0.913 141 K CB 1.349 33.697 32.500 -0.253 0.000 1.055 141 K HN 0.555 nan 8.250 nan 0.000 0.461 142 F N 0.531 120.226 119.950 -0.425 0.000 2.495 142 F HA 0.615 5.142 4.527 0.001 0.000 0.327 142 F C 0.793 176.419 175.800 -0.290 0.000 1.103 142 F CA -0.318 57.486 58.000 -0.328 0.000 0.949 142 F CB 2.321 41.335 39.000 0.024 0.000 1.142 142 F HN 0.651 nan 8.300 nan 0.000 0.457 143 G N 0.339 109.110 108.800 -0.048 0.000 2.488 143 G HA2 0.402 4.363 3.960 0.001 0.000 0.301 143 G HA3 0.402 4.363 3.960 0.001 0.000 0.301 143 G C -1.640 173.506 174.900 0.410 0.000 1.339 143 G CA -0.844 44.379 45.100 0.204 0.000 0.803 143 G HN 0.613 nan 8.290 nan 0.000 0.482 144 S N -0.901 115.043 115.700 0.406 0.000 2.592 144 S HA 0.269 4.740 4.470 0.001 0.000 0.271 144 S C 0.707 175.600 174.600 0.488 0.000 1.326 144 S CA -0.236 58.221 58.200 0.427 0.000 1.024 144 S CB 0.591 64.031 63.200 0.400 0.000 0.921 144 S HN 0.598 nan 8.310 nan 0.000 0.527 145 W N 3.548 124.992 121.300 0.241 0.000 2.630 145 W HA 0.085 4.746 4.660 0.001 0.000 0.271 145 W C 1.084 177.651 176.519 0.080 0.000 1.244 145 W CA 1.077 58.504 57.345 0.136 0.000 1.353 145 W CB 0.215 29.731 29.460 0.093 0.000 1.080 145 W HN 0.690 nan 8.180 nan 0.000 0.594 146 V N -3.433 116.586 119.914 0.175 0.000 3.548 146 V HA 0.288 4.409 4.120 0.001 0.000 0.279 146 V C -0.551 175.497 176.094 -0.078 0.000 1.446 146 V CA -0.126 62.157 62.300 -0.028 0.000 1.023 146 V CB -0.769 30.991 31.823 -0.105 0.000 0.820 146 V HN -0.080 nan 8.190 nan 0.000 0.438 147 Y N 2.531 122.929 120.300 0.163 0.000 2.341 147 Y HA 0.729 5.280 4.550 0.001 0.000 0.337 147 Y C 1.054 177.008 175.900 0.090 0.000 1.014 147 Y CA -0.024 58.155 58.100 0.133 0.000 1.111 147 Y CB 1.846 40.400 38.460 0.157 0.000 1.194 147 Y HN 0.303 nan 8.280 nan 0.000 0.462 148 S N 0.597 116.373 115.700 0.127 0.000 2.671 148 S HA 0.383 4.854 4.470 0.001 0.000 0.272 148 S C 1.480 175.996 174.600 -0.140 0.000 1.174 148 S CA -0.222 57.821 58.200 -0.262 0.000 1.004 148 S CB 0.877 63.673 63.200 -0.673 0.000 1.077 148 S HN 0.881 nan 8.310 nan 0.000 0.553 149 G N -0.421 108.184 108.800 -0.325 0.000 2.509 149 G HA2 -0.027 3.934 3.960 0.001 0.000 0.218 149 G HA3 -0.027 3.934 3.960 0.001 0.000 0.218 149 G C 0.820 175.741 174.900 0.034 0.000 1.124 149 G CA 0.185 45.198 45.100 -0.144 0.000 0.776 149 G HN 0.554 nan 8.290 nan 0.000 0.547 150 F N 0.956 120.856 119.950 -0.084 0.000 2.293 150 F HA 0.108 4.635 4.527 0.001 0.000 0.300 150 F C 2.444 178.240 175.800 -0.006 0.000 1.086 150 F CA 0.882 58.860 58.000 -0.036 0.000 1.375 150 F CB -0.118 38.862 39.000 -0.034 0.000 1.045 150 F HN 0.227 nan 8.300 nan 0.000 0.516 151 E N -0.813 119.511 120.200 0.208 0.000 2.228 151 E HA 0.240 4.590 4.350 0.001 0.000 0.197 151 E C 0.240 176.846 176.600 0.009 0.000 0.909 151 E CA 0.448 56.921 56.400 0.123 0.000 0.911 151 E CB 0.624 30.488 29.700 0.274 0.000 0.887 151 E HN 0.061 nan 8.360 nan 0.000 0.481 152 I N 1.679 122.274 120.570 0.041 0.000 2.410 152 I HA 0.241 4.412 4.170 0.001 0.000 0.286 152 I C -1.019 175.135 176.117 0.062 0.000 1.009 152 I CA -0.871 60.444 61.300 0.025 0.000 1.111 152 I CB 1.634 39.658 38.000 0.041 0.000 1.262 152 I HN -0.037 nan 8.210 nan 0.000 0.443 153 D N 7.060 127.494 120.400 0.057 0.000 2.198 153 D HA 0.490 5.131 4.640 0.001 0.000 0.245 153 D C -0.750 175.592 176.300 0.070 0.000 1.079 153 D CA -0.066 53.968 54.000 0.056 0.000 0.854 153 D CB 1.348 42.177 40.800 0.049 0.000 1.148 153 D HN 0.302 nan 8.370 nan 0.000 0.456 154 L N 3.112 124.376 121.223 0.069 0.000 2.334 154 L HA 0.525 4.866 4.340 0.001 0.000 0.275 154 L C 0.232 177.136 176.870 0.057 0.000 1.036 154 L CA -0.726 54.160 54.840 0.076 0.000 0.807 154 L CB 1.461 43.574 42.059 0.090 0.000 1.231 154 L HN 0.339 nan 8.230 nan 0.000 0.438 155 K N 1.012 121.445 120.400 0.055 0.000 2.527 155 K HA 0.567 4.887 4.320 0.001 0.000 0.260 155 K C -1.271 175.349 176.600 0.032 0.000 0.937 155 K CA -0.550 55.761 56.287 0.039 0.000 0.826 155 K CB 2.318 34.840 32.500 0.035 0.000 1.359 155 K HN 0.647 nan 8.250 nan 0.000 0.434 156 T N -0.365 114.204 114.554 0.025 0.000 2.888 156 T HA 0.277 4.628 4.350 0.001 0.000 0.284 156 T C 0.216 174.921 174.700 0.008 0.000 1.017 156 T CA -0.781 61.330 62.100 0.018 0.000 1.022 156 T CB 1.471 70.355 68.868 0.026 0.000 1.013 156 T HN 0.496 nan 8.240 nan 0.000 0.465 157 D N 0.566 120.965 120.400 -0.001 0.000 2.277 157 D HA 0.107 4.747 4.640 0.001 0.000 0.208 157 D C 0.834 177.133 176.300 -0.001 0.000 0.962 157 D CA 1.126 55.123 54.000 -0.005 0.000 0.865 157 D CB 0.468 41.259 40.800 -0.015 0.000 0.939 157 D HN 0.745 nan 8.370 nan 0.000 0.510 158 T N -1.560 112.997 114.554 0.004 0.000 2.775 158 T HA 0.104 4.455 4.350 0.001 0.000 0.320 158 T C -0.653 174.055 174.700 0.012 0.000 1.597 158 T CA -0.649 61.455 62.100 0.006 0.000 1.022 158 T CB 1.336 70.206 68.868 0.003 0.000 1.485 158 T HN -0.404 nan 8.240 nan 0.000 0.494 159 D N 0.638 121.043 120.400 0.010 0.000 2.234 159 D HA 0.081 4.722 4.640 0.001 0.000 0.205 159 D C 0.390 176.695 176.300 0.009 0.000 0.962 159 D CA 0.974 54.980 54.000 0.010 0.000 0.855 159 D CB 0.316 41.120 40.800 0.006 0.000 0.951 159 D HN 0.382 nan 8.370 nan 0.000 0.500 160 Q N 1.024 120.829 119.800 0.008 0.000 2.322 160 Q HA 0.225 4.566 4.340 0.001 0.000 0.256 160 Q C -0.224 175.784 176.000 0.014 0.000 0.960 160 Q CA -0.399 55.408 55.803 0.007 0.000 0.934 160 Q CB 1.843 30.584 28.738 0.005 0.000 1.200 160 Q HN -0.070 nan 8.270 nan 0.000 0.435 161 V N 2.649 122.571 119.914 0.012 0.000 2.599 161 V HA -0.104 4.017 4.120 0.001 0.000 0.300 161 V C 0.658 176.771 176.094 0.031 0.000 1.034 161 V CA -0.048 62.268 62.300 0.028 0.000 1.115 161 V CB 0.432 32.260 31.823 0.008 0.000 0.934 161 V HN 0.623 nan 8.190 nan 0.000 0.485 162 D N 4.579 125.005 120.400 0.044 0.000 2.346 162 D HA 0.078 4.719 4.640 0.001 0.000 0.267 162 D C 0.554 176.897 176.300 0.072 0.000 1.320 162 D CA 0.338 54.364 54.000 0.045 0.000 0.951 162 D CB 0.438 41.260 40.800 0.036 0.000 1.079 162 D HN 0.493 nan 8.370 nan 0.000 0.509 163 L N 2.846 124.107 121.223 0.063 0.000 2.700 163 L HA 0.033 4.373 4.340 0.001 0.000 0.234 163 L C 2.137 179.077 176.870 0.117 0.000 1.156 163 L CA -0.074 54.823 54.840 0.095 0.000 0.946 163 L CB -0.072 41.997 42.059 0.017 0.000 1.216 163 L HN 0.344 nan 8.230 nan 0.000 0.493 164 S N -0.743 115.008 115.700 0.086 0.000 2.442 164 S HA -0.127 4.343 4.470 0.001 0.000 0.236 164 S C 1.519 176.176 174.600 0.095 0.000 1.007 164 S CA 1.088 59.333 58.200 0.075 0.000 0.965 164 S CB -0.199 63.030 63.200 0.048 0.000 0.773 164 S HN 0.465 nan 8.310 nan 0.000 0.504 165 S N -0.671 115.098 115.700 0.115 0.000 2.624 165 S HA 0.338 4.808 4.470 0.001 0.000 0.246 165 S C -0.394 174.293 174.600 0.144 0.000 1.072 165 S CA -0.876 57.388 58.200 0.105 0.000 1.045 165 S CB -0.743 62.493 63.200 0.060 0.000 0.851 165 S HN 0.481 nan 8.310 nan 0.000 0.480 166 Y N 2.946 123.292 120.300 0.077 0.000 2.377 166 Y HA 0.324 4.874 4.550 0.001 0.000 0.330 166 Y C 0.265 176.260 175.900 0.158 0.000 1.108 166 Y CA -1.060 57.103 58.100 0.105 0.000 1.308 166 Y CB 0.208 38.716 38.460 0.080 0.000 1.216 166 Y HN 0.430 nan 8.280 nan 0.000 0.518 167 Y N 6.237 126.294 120.300 -0.405 0.000 2.852 167 Y HA -0.011 4.540 4.550 0.001 0.000 0.343 167 Y C 1.028 176.929 175.900 0.001 0.000 1.280 167 Y CA -0.143 57.832 58.100 -0.209 0.000 1.604 167 Y CB 0.210 38.496 38.460 -0.290 0.000 1.216 167 Y HN 0.836 nan 8.280 nan 0.000 0.541 168 A N 3.870 126.696 122.820 0.011 0.000 1.940 168 A HA -0.137 4.183 4.320 0.001 0.000 0.219 168 A C 1.847 179.215 177.584 -0.359 0.000 1.176 168 A CA 1.919 53.898 52.037 -0.098 0.000 0.631 168 A CB -0.414 18.579 19.000 -0.011 0.000 0.814 168 A HN 0.648 nan 8.150 nan 0.000 0.446 169 S N -0.343 114.752 115.700 -1.009 0.000 2.601 169 S HA 0.241 4.712 4.470 0.001 0.000 0.244 169 S C 0.550 174.662 174.600 -0.814 0.000 1.001 169 S CA 0.144 57.855 58.200 -0.814 0.000 0.984 169 S CB -0.098 62.773 63.200 -0.548 0.000 0.842 169 S HN 0.564 nan 8.310 nan 0.000 0.474 170 S N 1.704 116.991 115.700 -0.690 0.000 2.560 170 S HA 0.066 4.536 4.470 0.001 0.000 0.276 170 S C 1.411 176.019 174.600 0.014 0.000 1.350 170 S CA -0.075 58.082 58.200 -0.072 0.000 1.024 170 S CB 0.442 63.736 63.200 0.157 0.000 0.864 170 S HN 0.187 nan 8.310 nan 0.000 0.536 171 K N 1.637 122.095 120.400 0.098 0.000 2.288 171 K HA 0.032 4.352 4.320 0.001 0.000 0.201 171 K C -0.442 175.979 176.600 -0.299 0.000 1.048 171 K CA 0.948 57.169 56.287 -0.110 0.000 0.956 171 K CB -0.173 32.243 32.500 -0.139 0.000 0.746 171 K HN 0.656 nan 8.250 nan 0.000 0.461 172 Y N 0.228 120.633 120.300 0.175 0.000 2.446 172 Y HA 0.298 4.849 4.550 0.001 0.000 0.345 172 Y C 0.056 176.104 175.900 0.246 0.000 0.984 172 Y CA -1.184 57.063 58.100 0.244 0.000 1.058 172 Y CB 1.628 40.295 38.460 0.345 0.000 1.220 172 Y HN -0.128 nan 8.280 nan 0.000 0.455 173 E N 3.298 123.688 120.200 0.318 0.000 2.171 173 E HA 0.395 4.745 4.350 0.001 0.000 0.271 173 E C -1.206 175.455 176.600 0.103 0.000 0.916 173 E CA -0.737 55.754 56.400 0.152 0.000 0.774 173 E CB 0.927 30.678 29.700 0.085 0.000 1.128 173 E HN 0.500 nan 8.360 nan 0.000 0.403 174 I N 6.475 126.972 120.570 -0.122 0.000 2.396 174 I HA 0.025 4.196 4.170 0.001 0.000 0.289 174 I C 1.140 177.227 176.117 -0.051 0.000 1.056 174 I CA 0.179 61.396 61.300 -0.138 0.000 1.365 174 I CB 0.746 38.492 38.000 -0.423 0.000 1.407 174 I HN 0.783 nan 8.210 nan 0.000 0.509 175 L N 4.467 125.705 121.223 0.025 0.000 2.298 175 L HA 0.073 4.414 4.340 0.001 0.000 0.209 175 L C 0.755 177.626 176.870 0.002 0.000 1.084 175 L CA 0.516 55.365 54.840 0.014 0.000 0.816 175 L CB -0.052 42.026 42.059 0.030 0.000 0.967 175 L HN 0.805 nan 8.230 nan 0.000 0.460 176 S N -0.898 114.807 115.700 0.008 0.000 2.565 176 S HA 0.759 5.230 4.470 0.001 0.000 0.274 176 S C -1.244 173.354 174.600 -0.003 0.000 1.144 176 S CA -0.315 57.885 58.200 -0.001 0.000 0.849 176 S CB 2.250 65.456 63.200 0.009 0.000 1.103 176 S HN 0.079 nan 8.310 nan 0.000 0.455 177 A N 1.360 124.170 122.820 -0.016 0.000 2.437 177 A HA 0.825 5.145 4.320 0.001 0.000 0.293 177 A C -0.608 176.961 177.584 -0.026 0.000 1.038 177 A CA -0.580 51.441 52.037 -0.027 0.000 0.708 177 A CB 1.814 20.789 19.000 -0.041 0.000 1.251 177 A HN 0.937 nan 8.150 nan 0.000 0.409 178 T N 2.508 117.038 114.554 -0.039 0.000 2.921 178 T HA 0.536 4.886 4.350 0.001 0.000 0.297 178 T C -1.100 173.571 174.700 -0.048 0.000 1.013 178 T CA -0.379 61.703 62.100 -0.030 0.000 0.990 178 T CB 1.299 70.156 68.868 -0.018 0.000 1.023 178 T HN 0.741 nan 8.240 nan 0.000 0.447 179 Q N 1.728 121.518 119.800 -0.016 0.000 2.341 179 Q HA 0.700 5.041 4.340 0.001 0.000 0.268 179 Q C -1.259 174.752 176.000 0.019 0.000 1.013 179 Q CA -1.036 54.769 55.803 0.003 0.000 0.798 179 Q CB 1.312 30.095 28.738 0.076 0.000 1.253 179 Q HN 0.483 nan 8.270 nan 0.000 0.457 180 T N 1.055 115.619 114.554 0.016 0.000 2.881 180 T HA 0.368 4.719 4.350 0.001 0.000 0.291 180 T C -0.512 174.204 174.700 0.026 0.000 0.990 180 T CA -0.815 61.296 62.100 0.018 0.000 0.976 180 T CB 1.671 70.544 68.868 0.008 0.000 0.970 180 T HN 0.570 nan 8.240 nan 0.000 0.438 181 R N 2.411 122.928 120.500 0.028 0.000 2.537 181 R HA 0.224 4.564 4.340 0.001 0.000 0.280 181 R C -0.504 175.807 176.300 0.018 0.000 1.058 181 R CA 0.169 56.287 56.100 0.030 0.000 1.057 181 R CB 0.465 30.781 30.300 0.026 0.000 0.973 181 R HN 0.662 nan 8.270 nan 0.000 0.438 182 Q N 2.249 122.061 119.800 0.020 0.000 2.397 182 Q HA 0.418 4.759 4.340 0.001 0.000 0.275 182 Q C -1.483 174.510 176.000 -0.011 0.000 1.090 182 Q CA -0.987 54.820 55.803 0.007 0.000 0.809 182 Q CB 3.098 31.846 28.738 0.018 0.000 1.362 182 Q HN 0.355 nan 8.270 nan 0.000 0.431 183 V N 2.545 122.431 119.914 -0.047 0.000 2.325 183 V HA 0.241 4.362 4.120 0.001 0.000 0.280 183 V C -0.791 175.198 176.094 -0.175 0.000 1.016 183 V CA -0.625 61.604 62.300 -0.118 0.000 0.818 183 V CB 1.459 33.187 31.823 -0.158 0.000 1.019 183 V HN 0.698 nan 8.190 nan 0.000 0.434 184 Q N 2.704 122.393 119.800 -0.184 0.000 2.256 184 Q HA 0.470 4.810 4.340 0.001 0.000 0.254 184 Q C -0.733 174.964 176.000 -0.504 0.000 0.916 184 Q CA -0.029 55.583 55.803 -0.318 0.000 0.932 184 Q CB 1.081 29.663 28.738 -0.260 0.000 1.207 184 Q HN 0.778 nan 8.270 nan 0.000 0.426 185 H N 1.532 120.311 119.070 -0.485 0.000 2.492 185 H HA 0.427 4.983 4.556 0.001 0.000 0.345 185 H C -1.175 173.796 175.328 -0.595 0.000 1.136 185 H CA -0.663 55.135 56.048 -0.417 0.000 1.202 185 H CB 0.957 30.608 29.762 -0.185 0.000 1.524 185 H HN 0.564 nan 8.280 nan 0.000 0.506 186 Y N -0.437 119.980 120.300 0.196 0.000 2.630 186 Y HA 0.150 4.701 4.550 0.001 0.000 0.337 186 Y C 1.220 177.148 175.900 0.046 0.000 1.051 186 Y CA -0.900 57.246 58.100 0.077 0.000 1.121 186 Y CB 1.635 40.104 38.460 0.015 0.000 1.299 186 Y HN 0.632 nan 8.280 nan 0.000 0.498 187 S N -1.698 114.118 115.700 0.193 0.000 2.492 187 S HA -0.086 4.385 4.470 0.001 0.000 0.218 187 S C 1.712 176.357 174.600 0.075 0.000 1.016 187 S CA 0.409 58.663 58.200 0.091 0.000 0.916 187 S CB -1.041 62.197 63.200 0.064 0.000 0.791 187 S HN 0.876 nan 8.310 nan 0.000 0.513 188 C N 1.766 121.117 119.300 0.086 0.000 2.410 188 C HA 0.265 4.726 4.460 0.001 0.000 0.281 188 C C 1.024 176.056 174.990 0.071 0.000 1.318 188 C CA -0.905 58.145 59.018 0.053 0.000 1.776 188 C CB -2.326 25.427 27.740 0.021 0.000 1.942 188 C HN 0.756 nan 8.230 nan 0.000 0.508 189 C N -3.304 116.063 119.300 0.111 0.000 3.113 189 C HA 0.512 4.973 4.460 0.001 0.000 0.376 189 C C -2.048 173.019 174.990 0.128 0.000 1.077 189 C CA -0.894 58.200 59.018 0.125 0.000 1.253 189 C CB 0.458 28.295 27.740 0.162 0.000 1.637 189 C HN 0.112 nan 8.230 nan 0.000 0.535 190 P HA -0.013 nan 4.420 nan 0.000 0.227 190 P C 0.389 177.669 177.300 -0.033 0.000 1.161 190 P CA 1.066 64.186 63.100 0.033 0.000 0.788 190 P CB 0.072 31.830 31.700 0.098 0.000 0.822 191 E N 1.382 121.506 120.200 -0.126 0.000 2.414 191 E HA 0.076 4.427 4.350 0.001 0.000 0.263 191 E C -2.463 173.895 176.600 -0.404 0.000 1.000 191 E CA -2.001 54.004 56.400 -0.658 0.000 0.914 191 E CB -0.710 28.613 29.700 -0.628 0.000 0.948 191 E HN 0.179 nan 8.360 nan 0.000 0.444 192 P HA 0.145 nan 4.420 nan 0.000 0.274 192 P C -1.203 175.720 177.300 -0.629 0.000 1.231 192 P CA 0.026 62.784 63.100 -0.570 0.000 0.790 192 P CB 0.209 31.597 31.700 -0.520 0.000 0.951 193 Y N 1.230 121.357 120.300 -0.287 0.000 2.409 193 Y HA 0.533 5.084 4.550 0.001 0.000 0.343 193 Y C 0.006 175.852 175.900 -0.090 0.000 0.973 193 Y CA -0.639 57.387 58.100 -0.125 0.000 1.064 193 Y CB 1.323 39.763 38.460 -0.033 0.000 1.207 193 Y HN 0.132 nan 8.280 nan 0.000 0.452 194 I N 3.065 123.704 120.570 0.115 0.000 2.509 194 I HA 0.385 4.556 4.170 0.001 0.000 0.293 194 I C -0.870 175.334 176.117 0.146 0.000 1.020 194 I CA -0.660 60.689 61.300 0.082 0.000 1.088 194 I CB 1.732 39.757 38.000 0.042 0.000 1.267 194 I HN 0.677 nan 8.210 nan 0.000 0.430 195 D N 4.112 124.577 120.400 0.109 0.000 2.552 195 D HA 0.680 5.321 4.640 0.001 0.000 0.239 195 D C -1.436 174.906 176.300 0.069 0.000 1.139 195 D CA -0.709 53.344 54.000 0.088 0.000 0.914 195 D CB 1.771 42.605 40.800 0.057 0.000 1.461 195 D HN 0.129 nan 8.370 nan 0.000 0.462 196 V N 1.165 121.130 119.914 0.085 0.000 2.384 196 V HA 0.411 4.532 4.120 0.001 0.000 0.287 196 V C -0.507 175.627 176.094 0.067 0.000 1.020 196 V CA -0.860 61.499 62.300 0.097 0.000 0.850 196 V CB 1.157 33.082 31.823 0.171 0.000 0.987 196 V HN 0.599 nan 8.190 nan 0.000 0.436 197 N N 3.952 122.663 118.700 0.019 0.000 2.408 197 N HA 0.326 5.066 4.740 0.001 0.000 0.257 197 N C -0.885 174.584 175.510 -0.069 0.000 1.064 197 N CA -0.357 52.679 53.050 -0.024 0.000 0.952 197 N CB 1.167 39.645 38.487 -0.015 0.000 1.093 197 N HN 0.556 nan 8.380 nan 0.000 0.490 198 L N 5.138 126.280 121.223 -0.135 0.000 2.265 198 L HA 0.488 4.828 4.340 0.001 0.000 0.288 198 L C -1.187 175.580 176.870 -0.173 0.000 1.058 198 L CA -0.421 54.265 54.840 -0.257 0.000 0.809 198 L CB 0.919 42.687 42.059 -0.486 0.000 1.179 198 L HN 0.295 nan 8.230 nan 0.000 0.429 199 V N 6.422 126.268 119.914 -0.114 0.000 2.439 199 V HA 0.381 4.501 4.120 0.001 0.000 0.277 199 V C -0.446 175.646 176.094 -0.003 0.000 1.008 199 V CA -0.684 61.596 62.300 -0.034 0.000 0.846 199 V CB 1.439 33.255 31.823 -0.011 0.000 1.031 199 V HN 0.599 nan 8.190 nan 0.000 0.441 200 V N 3.344 123.284 119.914 0.042 0.000 2.459 200 V HA 0.707 4.827 4.120 0.001 0.000 0.295 200 V C -0.378 175.860 176.094 0.241 0.000 1.029 200 V CA -0.520 61.834 62.300 0.091 0.000 0.874 200 V CB 1.671 33.511 31.823 0.028 0.000 0.985 200 V HN 0.846 nan 8.190 nan 0.000 0.438 201 K N 6.132 126.655 120.400 0.204 0.000 2.235 201 K HA 0.688 5.008 4.320 0.001 0.000 0.266 201 K C -1.261 175.509 176.600 0.283 0.000 0.980 201 K CA -0.566 55.841 56.287 0.201 0.000 0.849 201 K CB 1.225 33.772 32.500 0.079 0.000 1.098 201 K HN 0.831 nan 8.250 nan 0.000 0.445 202 F N 1.298 121.268 119.950 0.032 0.000 2.685 202 F HA 0.635 5.163 4.527 0.001 0.000 0.315 202 F C -1.253 174.606 175.800 0.099 0.000 1.126 202 F CA -1.223 56.812 58.000 0.058 0.000 0.950 202 F CB 0.958 40.006 39.000 0.080 0.000 1.360 202 F HN 0.581 nan 8.300 nan 0.000 0.469 203 R N -0.229 120.395 120.500 0.208 0.000 2.766 203 R HA 0.562 4.903 4.340 0.001 0.000 0.270 203 R C -1.335 175.108 176.300 0.238 0.000 1.035 203 R CA -1.030 55.137 56.100 0.111 0.000 0.911 203 R CB 1.704 32.018 30.300 0.022 0.000 1.243 203 R HN 0.767 nan 8.270 nan 0.000 0.460 204 E N 0.332 120.584 120.200 0.086 0.000 2.605 204 E HA 0.148 4.499 4.350 0.001 0.000 0.255 204 E C 0.387 176.954 176.600 -0.055 0.000 1.369 204 E CA -0.289 56.050 56.400 -0.101 0.000 1.017 204 E CB 0.825 30.440 29.700 -0.141 0.000 1.086 204 E HN 0.447 nan 8.360 nan 0.000 0.605 205 R N -0.468 119.973 120.500 -0.098 0.000 2.144 205 R HA 0.214 4.555 4.340 0.001 0.000 0.195 205 R C 0.679 176.952 176.300 -0.045 0.000 1.077 205 R CA 0.897 56.965 56.100 -0.053 0.000 1.120 205 R CB 0.718 30.984 30.300 -0.057 0.000 1.060 205 R HN 0.453 nan 8.270 nan 0.000 0.520 206 R N 0.000 120.468 120.500 -0.054 0.000 2.786 206 R HA 0.000 4.341 4.340 0.001 0.000 0.208 206 R CA 0.000 nan 56.100 nan 0.000 0.921 206 R CB 0.000 nan 30.300 nan 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535