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 3omz_1_C DATA FIRST_RESID 11 DATA SEQUENCE SVIRQTGSSA EITcDLXXXX XGYIHWYLHQ EGKAPQRLLY YDSYTSSVVL DATA SEQUENCE ESGISPGKYD TXXXXXXNLR MILRNLIEND SGVYYcATWD QNYYKKLFGS DATA SEQUENCE GTSLVVTDXX XXXXXXXXXX XXXXXXQKVT QXXSSVSMPV RKAVTLNcLY DATA SEQUENCE ETSWWSYYIF WYKRLPSKEM IFLIRQGSDE QNAKSGRYSV NFKKAAKSVA DATA SEQUENCE LTISALQLED SAKYFcALGE SLTRADKLIF GKGTRVTVEP 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.594 174.600 -0.011 0.000 1.055 11 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 11 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 12 V N 1.546 121.451 119.914 -0.014 0.000 2.614 12 V HA 0.692 4.814 4.120 0.004 0.000 0.281 12 V C 0.324 176.403 176.094 -0.024 0.000 1.031 12 V CA -0.003 62.282 62.300 -0.025 0.000 0.899 12 V CB 0.883 32.683 31.823 -0.039 0.000 1.037 12 V HN 1.446 nan 8.190 nan 0.000 0.456 13 I N 3.337 123.893 120.570 -0.022 0.000 2.385 13 I HA 1.012 5.185 4.170 0.004 0.000 0.294 13 I C -0.053 176.048 176.117 -0.027 0.000 0.988 13 I CA -0.631 60.657 61.300 -0.019 0.000 1.265 13 I CB 1.482 39.473 38.000 -0.014 0.000 1.388 13 I HN 0.696 nan 8.210 nan 0.000 0.480 14 R N 3.262 123.745 120.500 -0.027 0.000 2.626 14 R HA 0.707 5.049 4.340 0.004 0.000 0.274 14 R C -0.253 176.030 176.300 -0.028 0.000 1.031 14 R CA -0.008 56.072 56.100 -0.034 0.000 0.898 14 R CB 1.429 31.701 30.300 -0.048 0.000 1.222 14 R HN 1.314 nan 8.270 nan 0.000 0.455 15 Q N 0.476 120.259 119.800 -0.029 0.000 2.227 15 Q HA 0.530 4.873 4.340 0.004 0.000 0.245 15 Q C 0.042 176.024 176.000 -0.030 0.000 0.926 15 Q CA -0.168 55.620 55.803 -0.025 0.000 0.895 15 Q CB 0.734 29.458 28.738 -0.023 0.000 1.230 15 Q HN 0.738 nan 8.270 nan 0.000 0.450 16 T N -0.581 113.957 114.554 -0.025 0.000 2.946 16 T HA 0.429 4.781 4.350 0.004 0.000 0.311 16 T C 1.390 176.069 174.700 -0.034 0.000 1.063 16 T CA 1.845 63.928 62.100 -0.029 0.000 1.139 16 T CB -0.300 68.555 68.868 -0.022 0.000 0.994 16 T HN 2.269 nan 8.240 nan 0.000 0.547 17 G N 3.089 111.863 108.800 -0.043 0.000 2.259 17 G HA2 -0.224 3.739 3.960 0.004 0.000 0.217 17 G HA3 -0.224 3.739 3.960 0.004 0.000 0.217 17 G C 0.387 175.254 174.900 -0.055 0.000 1.001 17 G CA 0.444 45.517 45.100 -0.046 0.000 0.627 17 G HN 1.573 nan 8.290 nan 0.000 0.501 18 S N 0.166 115.831 115.700 -0.057 0.000 2.713 18 S HA 0.819 5.292 4.470 0.004 0.000 0.277 18 S C 0.486 175.035 174.600 -0.084 0.000 1.168 18 S CA 0.592 58.753 58.200 -0.064 0.000 0.994 18 S CB 1.740 64.907 63.200 -0.056 0.000 1.054 18 S HN 1.831 nan 8.310 nan 0.000 0.555 19 S N -0.455 115.191 115.700 -0.089 0.000 2.747 19 S HA 0.883 5.355 4.470 0.004 0.000 0.300 19 S C -0.491 174.038 174.600 -0.118 0.000 1.121 19 S CA -0.488 57.644 58.200 -0.114 0.000 0.995 19 S CB 1.050 64.184 63.200 -0.110 0.000 1.113 19 S HN 1.743 nan 8.310 nan 0.000 0.547 20 A N -0.472 122.258 122.820 -0.149 0.000 2.574 20 A HA 0.764 5.086 4.320 0.004 0.000 0.297 20 A C -0.696 176.775 177.584 -0.188 0.000 1.062 20 A CA -0.185 51.758 52.037 -0.157 0.000 0.686 20 A CB 0.905 19.799 19.000 -0.175 0.000 1.285 20 A HN 1.455 nan 8.150 nan 0.000 0.403 21 E N 0.468 120.570 120.200 -0.162 0.000 2.183 21 E HA 0.619 4.971 4.350 0.004 0.000 0.250 21 E C -0.218 176.285 176.600 -0.163 0.000 0.901 21 E CA -0.064 56.234 56.400 -0.169 0.000 0.741 21 E CB 0.506 30.137 29.700 -0.116 0.000 1.182 21 E HN 2.300 nan 8.360 nan 0.000 0.425 22 I N 1.061 121.486 120.570 -0.241 0.000 2.496 22 I HA 0.831 5.003 4.170 0.004 0.000 0.285 22 I C 0.942 177.027 176.117 -0.053 0.000 1.080 22 I CA 0.192 61.391 61.300 -0.169 0.000 1.404 22 I CB 0.338 38.184 38.000 -0.256 0.000 1.403 22 I HN 0.900 nan 8.210 nan 0.000 0.539 23 T N 3.789 118.384 114.554 0.068 0.000 2.837 23 T HA 0.494 4.846 4.350 0.004 0.000 0.285 23 T C 0.104 174.964 174.700 0.266 0.000 0.984 23 T CA -0.354 61.830 62.100 0.141 0.000 1.049 23 T CB 0.700 69.611 68.868 0.071 0.000 0.947 23 T HN 1.526 nan 8.240 nan 0.000 0.472 24 c N 3.201 121.984 118.600 0.305 0.000 2.281 24 c HA 0.648 5.220 4.570 0.004 0.000 0.336 24 c C 0.743 174.874 174.090 0.068 0.000 1.217 24 c CA 0.022 56.460 56.329 0.182 0.000 1.730 24 c CB -1.788 40.765 42.510 0.072 0.000 2.338 24 c HN 0.865 nan 8.230 nan 0.000 0.521 25 D N 6.747 127.177 120.400 0.050 0.000 2.499 25 D HA 0.601 5.243 4.640 0.004 0.000 0.225 25 D C -0.452 175.855 176.300 0.012 0.000 1.124 25 D CA -0.139 53.883 54.000 0.036 0.000 0.938 25 D CB 0.328 41.158 40.800 0.050 0.000 1.014 25 D HN 0.728 nan 8.370 nan 0.000 0.517 33 Y N 0.700 121.044 120.300 0.073 0.000 2.426 33 Y HA 0.568 5.120 4.550 0.004 0.000 0.344 33 Y C 0.455 176.347 175.900 -0.015 0.000 1.256 33 Y CA -0.194 57.919 58.100 0.021 0.000 1.451 33 Y CB 0.895 39.354 38.460 -0.002 0.000 1.342 33 Y HN 0.079 nan 8.280 nan 0.000 0.600 34 I N 1.339 121.948 120.570 0.065 0.000 2.608 34 I HA 0.248 4.420 4.170 0.004 0.000 0.295 34 I C -0.709 175.266 176.117 -0.237 0.000 1.049 34 I CA -0.535 60.735 61.300 -0.051 0.000 1.063 34 I CB 1.608 39.607 38.000 -0.003 0.000 1.248 34 I HN 0.535 nan 8.210 nan 0.000 0.424 35 H N 3.901 122.904 119.070 -0.111 0.000 2.538 35 H HA 0.250 4.808 4.556 0.004 0.000 0.353 35 H C -1.670 173.532 175.328 -0.211 0.000 1.109 35 H CA -0.622 55.387 56.048 -0.064 0.000 1.192 35 H CB 1.556 31.290 29.762 -0.047 0.000 1.555 35 H HN 0.495 nan 8.280 nan 0.000 0.518 36 W N 2.741 124.089 121.300 0.080 0.000 2.376 36 W HA 0.333 4.995 4.660 0.003 0.000 0.312 36 W C -0.713 175.817 176.519 0.019 0.000 1.060 36 W CA -0.543 56.853 57.345 0.084 0.000 1.221 36 W CB 0.842 30.309 29.460 0.012 0.000 1.281 36 W HN 0.489 nan 8.180 nan 0.000 0.456 37 Y N 3.329 123.807 120.300 0.298 0.000 2.446 37 Y HA 0.534 5.086 4.550 0.004 0.000 0.338 37 Y C -0.201 175.782 175.900 0.138 0.000 1.055 37 Y CA -1.318 56.897 58.100 0.193 0.000 1.101 37 Y CB 1.510 40.069 38.460 0.164 0.000 1.221 37 Y HN 0.120 nan 8.280 nan 0.000 0.460 38 L N 3.603 124.904 121.223 0.131 0.000 2.317 38 L HA 0.436 4.778 4.340 0.004 0.000 0.281 38 L C -1.162 175.703 176.870 -0.008 0.000 1.024 38 L CA -0.551 54.194 54.840 -0.158 0.000 0.810 38 L CB 0.934 42.870 42.059 -0.206 0.000 1.240 38 L HN 0.741 nan 8.230 nan 0.000 0.427 39 H N 4.293 123.237 119.070 -0.210 0.000 2.906 39 H HA 0.416 4.975 4.556 0.005 0.000 0.324 39 H C -1.250 174.009 175.328 -0.115 0.000 0.973 39 H CA -0.714 55.258 56.048 -0.127 0.000 1.321 39 H CB 1.197 30.909 29.762 -0.083 0.000 1.535 39 H HN 0.706 nan 8.280 nan 0.000 0.518 40 Q N 2.480 122.299 119.800 0.032 0.000 2.235 40 Q HA 0.253 4.596 4.340 0.004 0.000 0.256 40 Q C -0.201 175.743 176.000 -0.093 0.000 0.951 40 Q CA -0.612 55.146 55.803 -0.076 0.000 0.890 40 Q CB 1.617 30.355 28.738 -0.000 0.000 1.279 40 Q HN 0.821 nan 8.270 nan 0.000 0.444 41 E N 0.449 120.576 120.200 -0.121 0.000 2.694 41 E HA 0.213 4.566 4.350 0.004 0.000 0.250 41 E C 1.027 177.646 176.600 0.032 0.000 0.963 41 E CA 0.680 57.041 56.400 -0.064 0.000 0.949 41 E CB -0.764 28.913 29.700 -0.039 0.000 0.911 41 E HN 0.896 nan 8.360 nan 0.000 0.500 42 G N 2.231 111.086 108.800 0.093 0.000 2.195 42 G HA2 -0.233 3.729 3.960 0.004 0.000 0.246 42 G HA3 -0.233 3.729 3.960 0.004 0.000 0.246 42 G C 0.467 175.456 174.900 0.147 0.000 0.984 42 G CA 0.576 45.742 45.100 0.110 0.000 0.633 42 G HN 0.769 nan 8.290 nan 0.000 0.525 43 K N 0.131 120.652 120.400 0.202 0.000 2.281 43 K HA 0.775 5.097 4.320 0.004 0.000 0.242 43 K C 0.079 176.831 176.600 0.254 0.000 0.971 43 K CA -0.301 56.102 56.287 0.194 0.000 0.834 43 K CB 2.158 34.748 32.500 0.150 0.000 1.181 43 K HN 0.519 nan 8.250 nan 0.000 0.435 44 A N 2.689 125.610 122.820 0.169 0.000 2.366 44 A HA 0.341 4.663 4.320 0.004 0.000 0.272 44 A C -2.252 175.310 177.584 -0.036 0.000 1.135 44 A CA -1.422 50.681 52.037 0.111 0.000 0.804 44 A CB -0.434 18.675 19.000 0.182 0.000 1.064 44 A HN 0.344 nan 8.150 nan 0.000 0.499 45 P HA 0.127 nan 4.420 nan 0.000 0.261 45 P C -0.283 176.980 177.300 -0.061 0.000 1.173 45 P CA 0.473 63.303 63.100 -0.451 0.000 0.760 45 P CB 0.451 31.434 31.700 -1.195 0.000 0.783 46 Q N 2.432 122.304 119.800 0.120 0.000 2.394 46 Q HA 0.495 4.838 4.340 0.004 0.000 0.273 46 Q C -0.442 175.651 176.000 0.155 0.000 1.089 46 Q CA -1.218 54.708 55.803 0.206 0.000 0.812 46 Q CB 2.027 30.843 28.738 0.130 0.000 1.353 46 Q HN 0.624 nan 8.270 nan 0.000 0.438 47 R N 1.338 121.817 120.500 -0.036 0.000 2.441 47 R HA 0.389 4.732 4.340 0.004 0.000 0.284 47 R C -0.136 176.065 176.300 -0.166 0.000 1.070 47 R CA -0.474 55.344 56.100 -0.471 0.000 1.047 47 R CB 0.481 30.235 30.300 -0.911 0.000 1.016 47 R HN 0.617 nan 8.270 nan 0.000 0.477 48 L N 3.845 124.978 121.223 -0.151 0.000 2.298 48 L HA 0.304 4.646 4.340 0.004 0.000 0.209 48 L C 0.040 176.834 176.870 -0.126 0.000 1.084 48 L CA 0.874 55.624 54.840 -0.150 0.000 0.816 48 L CB -0.861 41.035 42.059 -0.271 0.000 0.967 48 L HN 0.734 nan 8.230 nan 0.000 0.460 49 L N -3.285 117.914 121.223 -0.039 0.000 3.067 49 L HA 0.272 4.614 4.340 0.004 0.000 0.252 49 L C -1.598 175.365 176.870 0.154 0.000 0.984 49 L CA -1.187 53.665 54.840 0.019 0.000 1.032 49 L CB 0.526 42.545 42.059 -0.067 0.000 1.505 49 L HN 0.149 nan 8.230 nan 0.000 0.408 50 Y N 0.161 120.468 120.300 0.012 0.000 2.499 50 Y HA 0.837 5.390 4.550 0.004 0.000 0.347 50 Y C -1.304 174.569 175.900 -0.044 0.000 0.987 50 Y CA -1.424 56.622 58.100 -0.091 0.000 1.044 50 Y CB 1.658 39.932 38.460 -0.311 0.000 1.245 50 Y HN 0.771 nan 8.280 nan 0.000 0.461 51 Y N 2.142 122.392 120.300 -0.083 0.000 2.425 51 Y HA 0.458 5.011 4.550 0.004 0.000 0.344 51 Y C -1.257 174.528 175.900 -0.192 0.000 0.969 51 Y CA -1.134 56.891 58.100 -0.125 0.000 1.052 51 Y CB 1.750 40.225 38.460 0.025 0.000 1.215 51 Y HN 0.841 nan 8.280 nan 0.000 0.451 52 D N 4.700 124.626 120.400 -0.790 0.000 2.428 52 D HA 0.250 4.892 4.640 0.004 0.000 0.221 52 D C 1.064 176.846 176.300 -0.863 0.000 1.123 52 D CA 0.811 54.378 54.000 -0.722 0.000 0.869 52 D CB 1.251 41.689 40.800 -0.603 0.000 1.032 52 D HN 0.980 nan 8.370 nan 0.000 0.506 53 S N 3.234 118.625 115.700 -0.515 0.000 2.380 53 S HA -0.285 4.187 4.470 0.004 0.000 0.229 53 S C 2.225 176.712 174.600 -0.188 0.000 1.050 53 S CA 2.633 60.714 58.200 -0.198 0.000 1.100 53 S CB -1.358 61.888 63.200 0.077 0.000 0.984 53 S HN 0.676 nan 8.310 nan 0.000 0.434 54 Y N -0.078 120.146 120.300 -0.128 0.000 2.062 54 Y HA -0.040 4.512 4.550 0.004 0.000 0.272 54 Y C 3.071 178.907 175.900 -0.108 0.000 1.117 54 Y CA 2.144 60.201 58.100 -0.071 0.000 1.095 54 Y CB -1.471 36.976 38.460 -0.021 0.000 0.985 54 Y HN 0.439 nan 8.280 nan 0.000 0.479 55 T N 0.675 115.145 114.554 -0.139 0.000 3.163 55 T HA 0.139 4.492 4.350 0.004 0.000 0.260 55 T C 0.913 175.509 174.700 -0.175 0.000 1.156 55 T CA 1.010 63.033 62.100 -0.127 0.000 1.072 55 T CB -1.574 67.226 68.868 -0.113 0.000 0.937 55 T HN 1.205 nan 8.240 nan 0.000 0.528 56 S N -0.413 115.119 115.700 -0.281 0.000 3.356 56 S HA -0.081 4.391 4.470 0.004 0.000 0.376 56 S C 0.086 174.557 174.600 -0.215 0.000 0.924 56 S CA 0.277 58.295 58.200 -0.302 0.000 1.316 56 S CB -2.543 60.611 63.200 -0.076 0.000 0.922 56 S HN 0.920 nan 8.310 nan 0.000 0.553 57 S N 0.727 116.239 115.700 -0.313 0.000 2.547 57 S HA 0.760 5.232 4.470 0.004 0.000 0.281 57 S C -0.286 174.179 174.600 -0.225 0.000 1.118 57 S CA -0.698 57.384 58.200 -0.198 0.000 0.947 57 S CB 1.733 64.827 63.200 -0.177 0.000 1.053 57 S HN 1.004 nan 8.310 nan 0.000 0.482 58 V N 2.706 122.547 119.914 -0.123 0.000 2.398 58 V HA 0.806 4.928 4.120 0.004 0.000 0.286 58 V C 0.398 176.342 176.094 -0.250 0.000 1.026 58 V CA -0.871 61.349 62.300 -0.132 0.000 0.868 58 V CB 0.841 32.668 31.823 0.007 0.000 0.982 58 V HN 1.066 nan 8.190 nan 0.000 0.443 59 V N 4.558 124.172 119.914 -0.500 0.000 2.383 59 V HA 0.849 4.971 4.120 0.004 0.000 0.275 59 V C 0.098 176.009 176.094 -0.305 0.000 1.036 59 V CA -0.388 61.622 62.300 -0.483 0.000 0.889 59 V CB 1.245 32.558 31.823 -0.850 0.000 0.985 59 V HN 1.073 nan 8.190 nan 0.000 0.459 60 L N 3.576 124.719 121.223 -0.134 0.000 2.307 60 L HA 0.827 5.170 4.340 0.004 0.000 0.282 60 L C 0.280 177.144 176.870 -0.010 0.000 1.051 60 L CA -0.865 53.941 54.840 -0.056 0.000 0.804 60 L CB 0.722 42.778 42.059 -0.006 0.000 1.197 60 L HN 0.821 nan 8.230 nan 0.000 0.431 61 E N 1.261 121.468 120.200 0.011 0.000 2.369 61 E HA 0.593 4.946 4.350 0.004 0.000 0.255 61 E C 1.030 177.660 176.600 0.051 0.000 1.172 61 E CA 0.138 56.567 56.400 0.048 0.000 0.932 61 E CB 1.438 31.171 29.700 0.055 0.000 1.040 61 E HN 1.632 nan 8.360 nan 0.000 0.454 62 S N -0.294 115.443 115.700 0.062 0.000 2.429 62 S HA 0.459 4.932 4.470 0.004 0.000 0.292 62 S C 1.075 175.710 174.600 0.057 0.000 1.183 62 S CA 0.232 58.467 58.200 0.058 0.000 1.088 62 S CB -0.635 62.602 63.200 0.061 0.000 1.018 62 S HN 1.021 nan 8.310 nan 0.000 0.511 63 G N 2.014 110.847 108.800 0.056 0.000 2.485 63 G HA2 -0.062 3.900 3.960 0.004 0.000 0.181 63 G HA3 -0.062 3.900 3.960 0.004 0.000 0.181 63 G C 0.057 175.000 174.900 0.073 0.000 0.999 63 G CA -0.257 44.879 45.100 0.060 0.000 0.721 63 G HN 0.640 nan 8.290 nan 0.000 0.486 64 I N 2.172 122.791 120.570 0.081 0.000 2.577 64 I HA 0.579 4.751 4.170 0.004 0.000 0.305 64 I C 0.497 176.669 176.117 0.091 0.000 0.986 64 I CA -0.610 60.761 61.300 0.118 0.000 1.189 64 I CB 1.908 39.999 38.000 0.151 0.000 1.355 64 I HN 0.285 nan 8.210 nan 0.000 0.476 65 S N 4.318 120.074 115.700 0.094 0.000 2.473 65 S HA 0.598 5.070 4.470 0.004 0.000 0.307 65 S C -2.600 172.032 174.600 0.052 0.000 1.094 65 S CA -1.478 56.753 58.200 0.051 0.000 1.070 65 S CB 1.400 64.613 63.200 0.021 0.000 1.019 65 S HN 0.286 nan 8.310 nan 0.000 0.480 66 P HA 0.322 nan 4.420 nan 0.000 0.266 66 P C 1.188 178.486 177.300 -0.004 0.000 1.193 66 P CA 1.193 64.310 63.100 0.028 0.000 0.770 66 P CB 0.120 31.828 31.700 0.012 0.000 0.836 67 G N 1.622 110.412 108.800 -0.017 0.000 2.232 67 G HA2 -0.278 3.684 3.960 0.004 0.000 0.226 67 G HA3 -0.278 3.684 3.960 0.004 0.000 0.226 67 G C 1.116 175.937 174.900 -0.131 0.000 0.996 67 G CA 0.510 45.574 45.100 -0.060 0.000 0.626 67 G HN 0.617 nan 8.290 nan 0.000 0.509 68 K N -0.011 120.272 120.400 -0.195 0.000 2.167 68 K HA 0.245 4.568 4.320 0.004 0.000 0.203 68 K C 0.259 176.490 176.600 -0.615 0.000 1.052 68 K CA 0.901 56.899 56.287 -0.482 0.000 0.956 68 K CB -0.109 31.966 32.500 -0.708 0.000 0.735 68 K HN 0.447 nan 8.250 nan 0.000 0.451 69 Y N 0.999 121.238 120.300 -0.101 0.000 2.662 69 Y HA 0.272 4.824 4.550 0.004 0.000 0.358 69 Y C -0.882 174.924 175.900 -0.158 0.000 1.041 69 Y CA -1.721 56.287 58.100 -0.152 0.000 1.184 69 Y CB 0.275 38.654 38.460 -0.135 0.000 1.114 69 Y HN -0.022 nan 8.280 nan 0.000 0.650 70 D N 1.428 121.795 120.400 -0.055 0.000 2.378 70 D HA 0.389 5.032 4.640 0.004 0.000 0.238 70 D C 0.251 176.468 176.300 -0.137 0.000 1.180 70 D CA 0.882 54.838 54.000 -0.073 0.000 0.895 70 D CB 0.873 41.621 40.800 -0.086 0.000 1.192 70 D HN 0.496 nan 8.370 nan 0.000 0.438 79 L N 0.950 122.216 121.223 0.072 0.000 2.456 79 L HA 0.940 5.282 4.340 0.004 0.000 0.277 79 L C 0.831 177.790 176.870 0.149 0.000 1.124 79 L CA 0.081 54.982 54.840 0.102 0.000 0.880 79 L CB -0.835 41.286 42.059 0.103 0.000 1.192 79 L HN 1.381 nan 8.230 nan 0.000 0.463 80 R N 3.705 124.272 120.500 0.112 0.000 2.594 80 R HA 0.844 5.187 4.340 0.004 0.000 0.265 80 R C -0.861 175.360 176.300 -0.132 0.000 1.070 80 R CA 0.157 56.290 56.100 0.054 0.000 0.909 80 R CB 1.056 31.350 30.300 -0.011 0.000 1.243 80 R HN 1.647 nan 8.270 nan 0.000 0.455 81 M N 2.995 122.368 119.600 -0.378 0.000 2.311 81 M HA 0.744 5.227 4.480 0.004 0.000 0.325 81 M C -1.396 174.654 176.300 -0.417 0.000 1.061 81 M CA -0.873 54.078 55.300 -0.582 0.000 0.957 81 M CB 1.585 33.419 32.600 -1.276 0.000 1.646 81 M HN 0.671 nan 8.290 nan 0.000 0.434 82 I N 5.134 125.528 120.570 -0.293 0.000 2.330 82 I HA 0.300 4.472 4.170 0.004 0.000 0.289 82 I C -0.772 175.204 176.117 -0.235 0.000 1.001 82 I CA -0.735 60.425 61.300 -0.233 0.000 1.193 82 I CB 1.535 39.434 38.000 -0.169 0.000 1.345 82 I HN 0.488 nan 8.210 nan 0.000 0.461 83 L N 6.791 127.854 121.223 -0.267 0.000 2.350 83 L HA 0.433 4.775 4.340 0.004 0.000 0.275 83 L C 1.153 177.871 176.870 -0.254 0.000 1.099 83 L CA -0.321 54.337 54.840 -0.303 0.000 0.808 83 L CB 0.802 42.678 42.059 -0.305 0.000 1.149 83 L HN 0.753 nan 8.230 nan 0.000 0.442 84 R N -0.128 120.210 120.500 -0.270 0.000 2.383 84 R HA 0.271 4.614 4.340 0.004 0.000 0.205 84 R C 0.029 176.235 176.300 -0.156 0.000 0.875 84 R CA 0.068 56.053 56.100 -0.192 0.000 1.039 84 R CB 0.504 30.699 30.300 -0.175 0.000 1.267 84 R HN 0.713 nan 8.270 nan 0.000 0.635 85 N N 0.871 119.469 118.700 -0.171 0.000 2.918 85 N HA 0.236 4.978 4.740 0.004 0.000 0.270 85 N C -1.372 174.076 175.510 -0.104 0.000 1.536 85 N CA -0.186 52.791 53.050 -0.120 0.000 0.877 85 N CB 0.898 39.320 38.487 -0.108 0.000 1.190 85 N HN -0.024 nan 8.380 nan 0.000 0.492 86 L N 1.337 122.503 121.223 -0.095 0.000 2.584 86 L HA 0.213 4.556 4.340 0.004 0.000 0.272 86 L C 0.875 177.717 176.870 -0.047 0.000 1.195 86 L CA 0.158 54.954 54.840 -0.073 0.000 0.920 86 L CB -0.255 41.763 42.059 -0.067 0.000 1.173 86 L HN 0.273 nan 8.230 nan 0.000 0.489 87 I N 2.224 122.775 120.570 -0.031 0.000 2.924 87 I HA 0.264 4.437 4.170 0.004 0.000 0.316 87 I C 1.215 177.331 176.117 -0.000 0.000 1.014 87 I CA -0.673 60.619 61.300 -0.014 0.000 1.106 87 I CB 1.064 39.060 38.000 -0.007 0.000 1.311 87 I HN 0.835 nan 8.210 nan 0.000 0.502 88 E N 0.615 120.817 120.200 0.003 0.000 2.110 88 E HA -0.230 4.122 4.350 0.004 0.000 0.193 88 E C 1.589 178.202 176.600 0.023 0.000 0.988 88 E CA 2.048 58.454 56.400 0.010 0.000 0.804 88 E CB 0.089 29.794 29.700 0.007 0.000 0.745 88 E HN 0.826 nan 8.360 nan 0.000 0.458 89 N N 0.470 119.186 118.700 0.027 0.000 2.515 89 N HA -0.083 4.659 4.740 0.004 0.000 0.191 89 N C 0.245 175.794 175.510 0.064 0.000 1.182 89 N CA 0.525 53.598 53.050 0.039 0.000 0.879 89 N CB 0.211 38.720 38.487 0.036 0.000 0.984 89 N HN 0.062 nan 8.380 nan 0.000 0.453 90 D N -1.044 119.400 120.400 0.073 0.000 2.349 90 D HA -0.010 4.632 4.640 0.004 0.000 0.215 90 D C -0.030 176.381 176.300 0.186 0.000 1.016 90 D CA 0.275 54.357 54.000 0.136 0.000 0.870 90 D CB -0.006 40.848 40.800 0.090 0.000 0.917 90 D HN 0.341 nan 8.370 nan 0.000 0.524 91 S N -0.196 115.570 115.700 0.109 0.000 2.537 91 S HA 0.671 5.143 4.470 0.004 0.000 0.275 91 S C 0.479 175.120 174.600 0.069 0.000 1.272 91 S CA -0.287 57.979 58.200 0.110 0.000 1.050 91 S CB 2.283 65.515 63.200 0.053 0.000 0.961 91 S HN 0.215 nan 8.310 nan 0.000 0.496 92 G N 0.196 109.044 108.800 0.081 0.000 2.317 92 G HA2 0.407 4.369 3.960 0.004 0.000 0.293 92 G HA3 0.407 4.369 3.960 0.004 0.000 0.293 92 G C -1.219 173.646 174.900 -0.058 0.000 1.287 92 G CA -0.182 44.883 45.100 -0.059 0.000 0.850 92 G HN 1.702 nan 8.290 nan 0.000 0.515 93 V N -0.220 119.578 119.914 -0.192 0.000 2.394 93 V HA 0.786 4.908 4.120 0.004 0.000 0.282 93 V C -1.154 174.736 176.094 -0.341 0.000 1.031 93 V CA -0.928 61.255 62.300 -0.194 0.000 0.881 93 V CB 0.494 32.154 31.823 -0.272 0.000 0.982 93 V HN 0.649 nan 8.190 nan 0.000 0.451 94 Y N 6.137 126.326 120.300 -0.186 0.000 2.326 94 Y HA 0.621 5.173 4.550 0.003 0.000 0.337 94 Y C -0.390 175.465 175.900 -0.075 0.000 1.023 94 Y CA -0.178 57.909 58.100 -0.021 0.000 1.143 94 Y CB 1.384 39.892 38.460 0.079 0.000 1.183 94 Y HN 0.680 nan 8.280 nan 0.000 0.485 95 Y N 1.804 122.315 120.300 0.352 0.000 2.409 95 Y HA 0.505 5.058 4.550 0.004 0.000 0.339 95 Y C 0.065 176.056 175.900 0.151 0.000 1.033 95 Y CA -1.491 56.759 58.100 0.250 0.000 1.094 95 Y CB 1.268 39.841 38.460 0.188 0.000 1.210 95 Y HN 0.674 nan 8.280 nan 0.000 0.456 96 c N 1.009 119.531 118.600 -0.131 0.000 2.341 96 c HA 1.006 5.579 4.570 0.004 0.000 0.338 96 c C -0.012 173.814 174.090 -0.439 0.000 1.257 96 c CA -0.608 55.255 56.329 -0.777 0.000 1.883 96 c CB -0.255 41.335 42.510 -1.532 0.000 2.334 96 c HN 1.000 nan 8.230 nan 0.000 0.524 97 A N 2.624 125.160 122.820 -0.473 0.000 2.515 97 A HA 0.964 5.287 4.320 0.004 0.000 0.296 97 A C -0.392 176.973 177.584 -0.365 0.000 1.094 97 A CA -0.157 51.497 52.037 -0.638 0.000 0.718 97 A CB 1.806 19.927 19.000 -1.464 0.000 1.307 97 A HN 1.764 nan 8.150 nan 0.000 0.408 98 T N -0.447 113.882 114.554 -0.376 0.000 2.982 98 T HA 0.517 4.869 4.350 0.004 0.000 0.321 98 T C -1.655 172.888 174.700 -0.261 0.000 1.229 98 T CA -0.330 61.681 62.100 -0.150 0.000 1.044 98 T CB 0.340 69.164 68.868 -0.073 0.000 1.184 98 T HN 0.615 nan 8.240 nan 0.000 0.477 99 W N 4.214 125.426 121.300 -0.147 0.000 2.223 99 W HA 0.289 4.952 4.660 0.005 0.000 0.334 99 W C 1.056 177.352 176.519 -0.371 0.000 1.334 99 W CA 0.092 57.286 57.345 -0.252 0.000 1.246 99 W CB 0.409 29.767 29.460 -0.170 0.000 1.184 99 W HN 0.761 nan 8.180 nan 0.000 0.563 100 D N 1.518 121.857 120.400 -0.101 0.000 2.393 100 D HA 0.102 4.744 4.640 0.004 0.000 0.246 100 D C 1.151 177.278 176.300 -0.288 0.000 1.275 100 D CA 0.134 54.036 54.000 -0.162 0.000 0.979 100 D CB -0.011 40.728 40.800 -0.101 0.000 1.101 100 D HN 0.502 nan 8.370 nan 0.000 0.505 101 Q N -0.534 119.148 119.800 -0.197 0.000 2.482 101 Q HA -0.006 4.336 4.340 0.004 0.000 0.209 101 Q C 0.741 176.660 176.000 -0.136 0.000 0.961 101 Q CA 0.814 56.502 55.803 -0.192 0.000 0.945 101 Q CB -0.795 27.885 28.738 -0.096 0.000 1.012 101 Q HN 0.509 nan 8.270 nan 0.000 0.515 102 N N -1.016 117.626 118.700 -0.097 0.000 2.235 102 N HA 0.127 4.869 4.740 0.004 0.000 0.231 102 N C -0.958 174.622 175.510 0.116 0.000 1.177 102 N CA -0.454 52.606 53.050 0.018 0.000 0.874 102 N CB 0.415 38.910 38.487 0.013 0.000 1.097 102 N HN 0.457 nan 8.380 nan 0.000 0.518 103 Y N -0.102 120.217 120.300 0.032 0.000 3.152 103 Y HA -0.339 4.214 4.550 0.004 0.000 0.212 103 Y C 0.928 176.830 175.900 0.003 0.000 1.198 103 Y CA 0.566 58.654 58.100 -0.021 0.000 1.220 103 Y CB -2.263 36.103 38.460 -0.156 0.000 1.326 103 Y HN 0.347 nan 8.280 nan 0.000 0.562 104 Y N 0.488 120.806 120.300 0.030 0.000 2.351 104 Y HA 0.204 4.756 4.550 0.004 0.000 0.291 104 Y C 1.015 176.976 175.900 0.101 0.000 1.153 104 Y CA 0.847 58.947 58.100 0.001 0.000 1.193 104 Y CB 0.441 38.873 38.460 -0.047 0.000 1.187 104 Y HN 0.112 nan 8.280 nan 0.000 0.524 105 K N 0.863 121.378 120.400 0.192 0.000 2.295 105 K HA 0.406 4.729 4.320 0.004 0.000 0.239 105 K C -1.397 175.121 176.600 -0.136 0.000 0.991 105 K CA -1.099 55.142 56.287 -0.077 0.000 0.845 105 K CB 2.288 34.359 32.500 -0.715 0.000 1.197 105 K HN -0.074 nan 8.250 nan 0.000 0.441 106 K N 1.848 121.915 120.400 -0.556 0.000 2.172 106 K HA 0.313 4.635 4.320 0.004 0.000 0.276 106 K C -1.254 175.146 176.600 -0.332 0.000 1.013 106 K CA -0.584 55.224 56.287 -0.800 0.000 0.913 106 K CB 0.835 32.426 32.500 -1.515 0.000 1.055 106 K HN 0.612 nan 8.250 nan 0.000 0.461 107 L N 4.910 125.923 121.223 -0.350 0.000 2.307 107 L HA 0.460 4.803 4.340 0.004 0.000 0.284 107 L C -1.130 175.551 176.870 -0.314 0.000 1.023 107 L CA -0.714 54.035 54.840 -0.151 0.000 0.810 107 L CB 0.736 42.714 42.059 -0.134 0.000 1.231 107 L HN 0.598 nan 8.230 nan 0.000 0.423 108 F N 1.586 121.377 119.950 -0.264 0.000 2.436 108 F HA 0.539 5.068 4.527 0.004 0.000 0.340 108 F C 1.076 176.793 175.800 -0.138 0.000 1.113 108 F CA -0.605 57.216 58.000 -0.299 0.000 1.022 108 F CB 1.456 40.116 39.000 -0.566 0.000 1.128 108 F HN 0.463 nan 8.300 nan 0.000 0.466 109 G N 0.441 109.268 108.800 0.044 0.000 2.527 109 G HA2 0.323 4.285 3.960 0.004 0.000 0.279 109 G HA3 0.323 4.285 3.960 0.004 0.000 0.279 109 G C 1.008 176.041 174.900 0.221 0.000 1.374 109 G CA 0.185 45.338 45.100 0.088 0.000 1.053 109 G HN 0.877 nan 8.290 nan 0.000 0.539 110 S N -1.870 113.933 115.700 0.172 0.000 2.446 110 S HA 0.464 4.937 4.470 0.004 0.000 0.225 110 S C 1.381 176.092 174.600 0.185 0.000 1.016 110 S CA 1.360 59.659 58.200 0.166 0.000 0.943 110 S CB -0.353 62.906 63.200 0.097 0.000 0.786 110 S HN 2.437 nan 8.310 nan 0.000 0.508 111 G N -0.616 108.250 108.800 0.109 0.000 2.785 111 G HA2 0.217 4.179 3.960 0.004 0.000 0.686 111 G HA3 0.217 4.179 3.960 0.004 0.000 0.686 111 G C -0.593 174.228 174.900 -0.133 0.000 1.155 111 G CA -0.297 44.648 45.100 -0.258 0.000 0.760 111 G HN 0.742 nan 8.290 nan 0.000 0.624 112 T N 1.196 115.676 114.554 -0.123 0.000 2.991 112 T HA 0.689 5.041 4.350 0.004 0.000 0.303 112 T C 0.176 174.889 174.700 0.021 0.000 1.015 112 T CA 0.044 62.136 62.100 -0.014 0.000 1.007 112 T CB 1.575 70.471 68.868 0.047 0.000 1.034 112 T HN 1.666 nan 8.240 nan 0.000 0.446 113 S N 1.981 117.683 115.700 0.004 0.000 2.429 113 S HA 0.690 5.163 4.470 0.004 0.000 0.302 113 S C -0.051 174.575 174.600 0.044 0.000 1.115 113 S CA -0.801 57.416 58.200 0.028 0.000 1.095 113 S CB 0.994 64.183 63.200 -0.018 0.000 0.987 113 S HN 0.524 nan 8.310 nan 0.000 0.474 114 L N 4.089 125.373 121.223 0.102 0.000 2.325 114 L HA 0.742 5.084 4.340 0.004 0.000 0.279 114 L C -0.591 176.307 176.870 0.047 0.000 1.054 114 L CA -0.513 54.357 54.840 0.051 0.000 0.804 114 L CB 1.244 43.328 42.059 0.042 0.000 1.200 114 L HN 0.846 nan 8.230 nan 0.000 0.436 115 V N 4.244 124.167 119.914 0.015 0.000 2.407 115 V HA 0.488 4.611 4.120 0.004 0.000 0.291 115 V C -0.313 175.782 176.094 0.002 0.000 1.018 115 V CA -0.645 61.661 62.300 0.011 0.000 0.842 115 V CB 1.777 33.601 31.823 0.002 0.000 0.996 115 V HN 0.608 nan 8.190 nan 0.000 0.426 116 V N 4.925 124.843 119.914 0.006 0.000 2.370 116 V HA 0.657 4.780 4.120 0.004 0.000 0.283 116 V C 0.532 176.624 176.094 -0.003 0.000 1.023 116 V CA -0.134 62.163 62.300 -0.005 0.000 0.857 116 V CB 1.777 33.596 31.823 -0.007 0.000 0.985 116 V HN 1.058 nan 8.190 nan 0.000 0.443 117 T N 1.153 115.702 114.554 -0.008 0.000 2.718 117 T HA 0.718 5.071 4.350 0.004 0.000 0.267 117 T C -0.920 173.774 174.700 -0.010 0.000 0.957 117 T CA -0.852 61.244 62.100 -0.006 0.000 1.025 117 T CB 1.949 70.814 68.868 -0.006 0.000 1.355 117 T HN 0.462 nan 8.240 nan 0.000 0.572 138 K N -0.097 120.244 120.400 -0.099 0.000 2.532 138 K HA 0.876 5.198 4.320 0.004 0.000 0.265 138 K C -1.326 175.286 176.600 0.020 0.000 0.948 138 K CA -0.607 55.666 56.287 -0.024 0.000 0.842 138 K CB 2.281 34.769 32.500 -0.020 0.000 1.392 138 K HN 0.258 nan 8.250 nan 0.000 0.436 139 V N 2.100 122.039 119.914 0.042 0.000 2.577 139 V HA 0.732 4.855 4.120 0.004 0.000 0.303 139 V C -0.641 175.487 176.094 0.057 0.000 1.042 139 V CA -0.617 61.718 62.300 0.059 0.000 0.872 139 V CB 2.079 33.920 31.823 0.031 0.000 0.998 139 V HN 0.968 nan 8.190 nan 0.000 0.423 140 T N 4.880 119.470 114.554 0.060 0.000 2.881 140 T HA 0.529 4.881 4.350 0.004 0.000 0.291 140 T C -0.495 174.240 174.700 0.059 0.000 0.990 140 T CA -0.522 61.611 62.100 0.054 0.000 0.976 140 T CB 1.740 70.635 68.868 0.044 0.000 0.970 140 T HN 0.635 nan 8.240 nan 0.000 0.438 145 S N -0.229 115.486 115.700 0.026 0.000 2.678 145 S HA 0.644 5.117 4.470 0.004 0.000 0.290 145 S C -1.835 172.778 174.600 0.021 0.000 1.047 145 S CA -0.785 57.433 58.200 0.030 0.000 0.851 145 S CB 1.168 64.387 63.200 0.031 0.000 1.058 145 S HN 0.854 nan 8.310 nan 0.000 0.451 146 V N 0.850 120.776 119.914 0.020 0.000 2.932 146 V HA 0.878 5.001 4.120 0.004 0.000 0.307 146 V C -0.647 175.450 176.094 0.006 0.000 1.147 146 V CA -0.544 61.759 62.300 0.005 0.000 0.951 146 V CB 2.131 33.947 31.823 -0.012 0.000 1.031 146 V HN 1.053 nan 8.190 nan 0.000 0.426 147 S N 4.738 120.438 115.700 0.001 0.000 2.647 147 S HA 0.848 5.320 4.470 0.004 0.000 0.300 147 S C -0.995 173.602 174.600 -0.005 0.000 1.129 147 S CA -0.582 57.620 58.200 0.004 0.000 1.029 147 S CB 0.814 64.020 63.200 0.009 0.000 1.007 147 S HN 0.591 nan 8.310 nan 0.000 0.484 148 M N 5.326 124.921 119.600 -0.008 0.000 2.501 148 M HA 0.500 4.983 4.480 0.004 0.000 0.293 148 M C -2.719 173.575 176.300 -0.010 0.000 1.192 148 M CA -2.285 53.006 55.300 -0.015 0.000 0.886 148 M CB 2.021 34.604 32.600 -0.029 0.000 1.710 148 M HN 0.398 nan 8.290 nan 0.000 0.457 149 P HA 0.182 nan 4.420 nan 0.000 0.272 149 P C -0.324 176.969 177.300 -0.012 0.000 1.223 149 P CA -0.342 62.753 63.100 -0.008 0.000 0.784 149 P CB 0.184 31.878 31.700 -0.009 0.000 0.923 150 V N -1.704 118.206 119.914 -0.007 0.000 2.814 150 V HA 0.243 4.366 4.120 0.004 0.000 0.307 150 V C 1.755 177.839 176.094 -0.016 0.000 1.089 150 V CA 0.726 63.020 62.300 -0.010 0.000 1.212 150 V CB -1.399 30.421 31.823 -0.005 0.000 0.912 150 V HN 1.005 nan 8.190 nan 0.000 0.497 151 R N 0.031 120.518 120.500 -0.023 0.000 3.426 151 R HA -0.129 4.213 4.340 0.004 0.000 0.478 151 R C 0.787 177.067 176.300 -0.034 0.000 0.673 151 R CA 2.370 58.454 56.100 -0.028 0.000 1.455 151 R CB -2.732 27.555 30.300 -0.022 0.000 2.122 151 R HN 2.218 nan 8.270 nan 0.000 0.418 152 K N 0.032 120.412 120.400 -0.034 0.000 2.488 152 K HA 0.970 5.292 4.320 0.004 0.000 0.255 152 K C 0.852 177.420 176.600 -0.054 0.000 1.036 152 K CA 0.593 56.856 56.287 -0.039 0.000 0.990 152 K CB 0.233 32.713 32.500 -0.033 0.000 1.304 152 K HN 2.156 nan 8.250 nan 0.000 0.505 153 A N -1.287 121.497 122.820 -0.059 0.000 2.485 153 A HA 0.791 5.114 4.320 0.004 0.000 0.292 153 A C -1.268 176.265 177.584 -0.085 0.000 1.147 153 A CA -0.438 51.551 52.037 -0.079 0.000 0.750 153 A CB 1.651 20.603 19.000 -0.081 0.000 1.331 153 A HN 0.983 nan 8.150 nan 0.000 0.419 154 V N 0.192 120.037 119.914 -0.114 0.000 2.888 154 V HA 0.712 4.835 4.120 0.004 0.000 0.309 154 V C -0.192 175.804 176.094 -0.163 0.000 1.114 154 V CA -0.121 62.103 62.300 -0.128 0.000 0.940 154 V CB 2.044 33.779 31.823 -0.147 0.000 1.021 154 V HN 1.262 nan 8.190 nan 0.000 0.426 155 T N 3.006 117.476 114.554 -0.140 0.000 2.792 155 T HA 0.714 5.067 4.350 0.004 0.000 0.280 155 T C -1.014 173.594 174.700 -0.153 0.000 0.990 155 T CA -0.654 61.349 62.100 -0.161 0.000 0.960 155 T CB 1.058 69.866 68.868 -0.100 0.000 0.939 155 T HN 0.275 nan 8.240 nan 0.000 0.439 156 L N 4.303 125.387 121.223 -0.232 0.000 2.265 156 L HA 0.469 4.811 4.340 0.004 0.000 0.288 156 L C 0.762 177.658 176.870 0.043 0.000 1.058 156 L CA -0.703 54.069 54.840 -0.114 0.000 0.809 156 L CB -0.049 41.919 42.059 -0.152 0.000 1.179 156 L HN 0.714 nan 8.230 nan 0.000 0.429 157 N N 1.865 120.630 118.700 0.109 0.000 2.416 157 N HA 0.174 4.916 4.740 0.004 0.000 0.246 157 N C -0.195 175.506 175.510 0.319 0.000 1.260 157 N CA 0.025 53.182 53.050 0.178 0.000 0.897 157 N CB 1.053 39.606 38.487 0.110 0.000 1.110 157 N HN 0.765 nan 8.380 nan 0.000 0.439 158 c N 2.633 121.426 118.600 0.322 0.000 2.832 158 c HA 0.592 5.164 4.570 0.004 0.000 0.383 158 c C -1.709 172.521 174.090 0.232 0.000 1.046 158 c CA -0.817 55.657 56.329 0.242 0.000 1.242 158 c CB -0.726 41.888 42.510 0.173 0.000 1.693 158 c HN 0.603 nan 8.230 nan 0.000 0.497 159 L N 6.400 127.728 121.223 0.175 0.000 2.365 159 L HA 0.786 5.128 4.340 0.004 0.000 0.273 159 L C -0.464 176.509 176.870 0.172 0.000 1.000 159 L CA -0.534 54.407 54.840 0.167 0.000 0.819 159 L CB 1.499 43.594 42.059 0.060 0.000 1.284 159 L HN 0.788 nan 8.230 nan 0.000 0.418 160 Y N -0.649 119.654 120.300 0.004 0.000 2.602 160 Y HA 0.969 5.521 4.550 0.004 0.000 0.342 160 Y C -0.282 175.573 175.900 -0.075 0.000 1.029 160 Y CA -1.174 56.899 58.100 -0.045 0.000 1.080 160 Y CB 1.202 39.626 38.460 -0.061 0.000 1.284 160 Y HN 0.622 nan 8.280 nan 0.000 0.485 161 E N 0.060 120.233 120.200 -0.045 0.000 2.234 161 E HA 0.673 5.025 4.350 0.004 0.000 0.266 161 E C -1.282 175.227 176.600 -0.152 0.000 0.877 161 E CA -0.640 55.671 56.400 -0.148 0.000 0.758 161 E CB 1.728 31.359 29.700 -0.114 0.000 1.170 161 E HN 0.915 nan 8.360 nan 0.000 0.415 162 T N -0.289 114.138 114.554 -0.212 0.000 3.291 162 T HA 0.323 4.675 4.350 0.004 0.000 0.344 162 T C 0.734 175.273 174.700 -0.268 0.000 1.293 162 T CA 0.328 62.203 62.100 -0.376 0.000 1.108 162 T CB 1.199 69.793 68.868 -0.457 0.000 1.231 162 T HN 1.003 nan 8.240 nan 0.000 0.474 163 S N 3.215 118.720 115.700 -0.325 0.000 2.561 163 S HA 0.103 4.576 4.470 0.004 0.000 0.225 163 S C 0.587 175.301 174.600 0.190 0.000 0.977 163 S CA -0.392 57.767 58.200 -0.068 0.000 0.926 163 S CB -0.140 63.030 63.200 -0.051 0.000 0.769 163 S HN 0.621 nan 8.310 nan 0.000 0.533 164 W N 0.783 122.190 121.300 0.178 0.000 2.184 164 W HA 0.313 4.975 4.660 0.004 0.000 0.338 164 W C 0.687 177.532 176.519 0.542 0.000 1.257 164 W CA -1.745 55.784 57.345 0.306 0.000 1.243 164 W CB -0.221 29.394 29.460 0.258 0.000 1.122 164 W HN 0.244 nan 8.180 nan 0.000 0.585 165 W N 1.067 122.611 121.300 0.407 0.000 2.453 165 W HA 0.087 4.750 4.660 0.004 0.000 0.289 165 W C 1.423 178.078 176.519 0.228 0.000 1.215 165 W CA 0.954 58.461 57.345 0.269 0.000 1.297 165 W CB -1.008 28.538 29.460 0.143 0.000 1.113 165 W HN 0.236 nan 8.180 nan 0.000 0.551 166 S N -0.458 115.504 115.700 0.436 0.000 2.566 166 S HA 0.790 5.263 4.470 0.004 0.000 0.298 166 S C -1.041 173.655 174.600 0.161 0.000 1.083 166 S CA -0.497 57.741 58.200 0.062 0.000 0.978 166 S CB 1.549 64.741 63.200 -0.013 0.000 1.073 166 S HN 0.181 nan 8.310 nan 0.000 0.491 167 Y N -1.585 118.630 120.300 -0.141 0.000 2.810 167 Y HA 0.678 5.230 4.550 0.004 0.000 0.355 167 Y C -2.002 173.641 175.900 -0.427 0.000 1.211 167 Y CA -1.721 56.321 58.100 -0.097 0.000 1.112 167 Y CB 0.347 38.969 38.460 0.270 0.000 1.383 167 Y HN 0.519 nan 8.280 nan 0.000 0.458 168 Y N 0.569 120.926 120.300 0.094 0.000 2.499 168 Y HA 0.753 5.306 4.550 0.004 0.000 0.347 168 Y C -0.561 175.253 175.900 -0.144 0.000 0.987 168 Y CA -1.227 56.762 58.100 -0.185 0.000 1.044 168 Y CB 2.256 40.545 38.460 -0.285 0.000 1.245 168 Y HN 0.632 nan 8.280 nan 0.000 0.461 169 I N 3.022 123.413 120.570 -0.299 0.000 2.493 169 I HA 0.551 4.723 4.170 0.004 0.000 0.298 169 I C -1.036 174.784 176.117 -0.495 0.000 0.998 169 I CA -1.151 59.983 61.300 -0.277 0.000 1.137 169 I CB 0.969 38.781 38.000 -0.313 0.000 1.310 169 I HN 0.465 nan 8.210 nan 0.000 0.445 170 F N 2.779 122.623 119.950 -0.176 0.000 2.556 170 F HA 0.584 5.113 4.527 0.004 0.000 0.314 170 F C -0.653 174.931 175.800 -0.359 0.000 1.106 170 F CA -0.939 56.965 58.000 -0.160 0.000 0.911 170 F CB 1.424 40.370 39.000 -0.089 0.000 1.190 170 F HN 0.435 nan 8.300 nan 0.000 0.448 171 W N 2.312 123.510 121.300 -0.170 0.000 2.520 171 W HA 0.636 5.298 4.660 0.003 0.000 0.323 171 W C -1.215 175.048 176.519 -0.426 0.000 1.062 171 W CA -0.547 56.690 57.345 -0.181 0.000 1.215 171 W CB 1.171 30.529 29.460 -0.170 0.000 1.340 171 W HN 0.319 nan 8.180 nan 0.000 0.516 172 Y N 1.590 122.040 120.300 0.249 0.000 2.485 172 Y HA 0.359 4.911 4.550 0.004 0.000 0.345 172 Y C 0.024 175.985 175.900 0.102 0.000 0.998 172 Y CA -1.546 56.610 58.100 0.093 0.000 1.059 172 Y CB 1.955 40.400 38.460 -0.025 0.000 1.234 172 Y HN 0.209 nan 8.280 nan 0.000 0.461 173 K N 2.765 123.207 120.400 0.071 0.000 2.183 173 K HA 0.471 4.794 4.320 0.004 0.000 0.274 173 K C -0.757 175.785 176.600 -0.096 0.000 1.009 173 K CA -0.792 55.359 56.287 -0.227 0.000 0.888 173 K CB 0.897 33.269 32.500 -0.213 0.000 1.078 173 K HN 0.760 nan 8.250 nan 0.000 0.459 174 R N 6.086 126.528 120.500 -0.097 0.000 2.272 174 R HA 0.250 4.593 4.340 0.004 0.000 0.323 174 R C -0.735 175.567 176.300 0.002 0.000 1.002 174 R CA -0.542 55.559 56.100 0.002 0.000 0.900 174 R CB 0.381 30.763 30.300 0.136 0.000 1.151 174 R HN 0.619 nan 8.270 nan 0.000 0.507 175 L N 5.913 127.139 121.223 0.006 0.000 2.473 175 L HA 0.207 4.549 4.340 0.004 0.000 0.268 175 L C -1.343 175.555 176.870 0.047 0.000 1.215 175 L CA -1.649 53.206 54.840 0.024 0.000 0.823 175 L CB 0.616 42.694 42.059 0.032 0.000 1.099 175 L HN 0.510 nan 8.230 nan 0.000 0.483 176 P HA -0.093 nan 4.420 nan 0.000 0.234 176 P C 1.138 178.463 177.300 0.043 0.000 1.167 176 P CA 0.575 63.702 63.100 0.046 0.000 0.763 176 P CB 0.100 31.824 31.700 0.040 0.000 0.835 177 S N -0.659 115.068 115.700 0.045 0.000 2.653 177 S HA -0.044 4.428 4.470 0.004 0.000 0.233 177 S C 0.964 175.597 174.600 0.056 0.000 0.970 177 S CA 0.289 58.516 58.200 0.045 0.000 0.947 177 S CB -0.919 62.309 63.200 0.047 0.000 0.771 177 S HN -0.060 nan 8.310 nan 0.000 0.538 178 K N -1.732 118.709 120.400 0.068 0.000 3.472 178 K HA -0.167 4.155 4.320 0.004 0.000 0.315 178 K C 0.179 176.895 176.600 0.193 0.000 1.320 178 K CA 1.651 57.998 56.287 0.101 0.000 0.962 178 K CB -2.700 29.821 32.500 0.035 0.000 1.251 178 K HN 0.919 nan 8.250 nan 0.000 0.443 179 E N 1.292 121.574 120.200 0.136 0.000 2.331 179 E HA 0.453 4.805 4.350 0.004 0.000 0.272 179 E C 0.355 176.971 176.600 0.028 0.000 1.036 179 E CA -0.179 56.302 56.400 0.134 0.000 0.864 179 E CB 0.411 30.165 29.700 0.089 0.000 1.035 179 E HN 0.149 nan 8.360 nan 0.000 0.408 180 M N 3.011 122.546 119.600 -0.109 0.000 2.055 180 M HA 0.303 4.785 4.480 0.004 0.000 0.347 180 M C -1.070 175.199 176.300 -0.051 0.000 1.123 180 M CA -0.696 54.429 55.300 -0.290 0.000 1.035 180 M CB 0.348 32.402 32.600 -0.910 0.000 1.484 180 M HN 0.449 nan 8.290 nan 0.000 0.428 181 I N 3.600 124.217 120.570 0.078 0.000 2.385 181 I HA 0.301 4.473 4.170 0.004 0.000 0.294 181 I C -0.110 176.196 176.117 0.316 0.000 0.988 181 I CA -1.195 60.218 61.300 0.188 0.000 1.265 181 I CB 0.587 38.649 38.000 0.103 0.000 1.388 181 I HN 0.459 nan 8.210 nan 0.000 0.480 182 F N 6.109 126.178 119.950 0.198 0.000 2.484 182 F HA 0.257 4.786 4.527 0.004 0.000 0.360 182 F C 0.343 176.064 175.800 -0.132 0.000 1.101 182 F CA 0.246 58.178 58.000 -0.114 0.000 1.251 182 F CB 0.678 39.668 39.000 -0.017 0.000 1.132 182 F HN 0.401 nan 8.300 nan 0.000 0.570 183 L N 4.694 125.204 121.223 -1.188 0.000 2.541 183 L HA 0.369 4.711 4.340 0.004 0.000 0.187 183 L C -0.236 175.970 176.870 -1.107 0.000 1.098 183 L CA 0.148 54.378 54.840 -1.016 0.000 0.846 183 L CB 0.089 41.616 42.059 -0.886 0.000 1.151 183 L HN 0.468 nan 8.230 nan 0.000 0.492 184 I N -0.896 119.011 120.570 -1.105 0.000 3.004 184 I HA 0.393 4.565 4.170 0.004 0.000 0.305 184 I C -1.058 174.941 176.117 -0.196 0.000 1.312 184 I CA -0.759 60.256 61.300 -0.476 0.000 0.992 184 I CB 2.564 40.475 38.000 -0.149 0.000 1.282 184 I HN 0.281 nan 8.210 nan 0.000 0.449 185 R N 2.662 123.247 120.500 0.141 0.000 2.670 185 R HA 0.799 5.141 4.340 0.004 0.000 0.289 185 R C -1.066 175.156 176.300 -0.130 0.000 0.965 185 R CA -0.472 55.586 56.100 -0.070 0.000 0.899 185 R CB 1.899 32.092 30.300 -0.179 0.000 1.173 185 R HN 0.712 nan 8.270 nan 0.000 0.456 186 Q N 2.434 122.076 119.800 -0.264 0.000 2.327 186 Q HA 0.465 4.807 4.340 0.004 0.000 0.270 186 Q C -1.049 174.702 176.000 -0.414 0.000 1.022 186 Q CA -0.502 55.136 55.803 -0.274 0.000 0.773 186 Q CB 2.058 30.634 28.738 -0.270 0.000 1.251 186 Q HN 0.883 nan 8.270 nan 0.000 0.457 187 G N 1.572 110.176 108.800 -0.328 0.000 2.390 187 G HA2 0.306 4.269 3.960 0.004 0.000 0.270 187 G HA3 0.306 4.269 3.960 0.004 0.000 0.270 187 G C 0.800 175.289 174.900 -0.686 0.000 1.211 187 G CA -0.013 44.795 45.100 -0.487 0.000 0.842 187 G HN 0.878 nan 8.290 nan 0.000 0.519 188 S N 1.046 116.211 115.700 -0.892 0.000 2.420 188 S HA -0.148 4.325 4.470 0.004 0.000 0.237 188 S C 1.003 175.464 174.600 -0.231 0.000 1.023 188 S CA 1.706 59.484 58.200 -0.704 0.000 0.991 188 S CB 0.001 62.507 63.200 -1.156 0.000 0.792 188 S HN 0.423 nan 8.310 nan 0.000 0.488 189 D N 1.544 121.779 120.400 -0.275 0.000 2.427 189 D HA 0.348 4.990 4.640 0.004 0.000 0.224 189 D C 0.025 176.296 176.300 -0.048 0.000 1.157 189 D CA 0.012 53.948 54.000 -0.108 0.000 0.828 189 D CB 0.238 40.968 40.800 -0.116 0.000 0.974 189 D HN 0.654 nan 8.370 nan 0.000 0.498 190 E N 0.095 120.267 120.200 -0.047 0.000 2.281 190 E HA 0.291 4.643 4.350 0.004 0.000 0.262 190 E C 0.248 176.887 176.600 0.064 0.000 0.933 190 E CA -0.912 55.485 56.400 -0.005 0.000 0.809 190 E CB 1.494 31.170 29.700 -0.040 0.000 1.242 190 E HN -0.132 nan 8.360 nan 0.000 0.418 191 Q N 0.769 120.604 119.800 0.059 0.000 2.544 191 Q HA 0.177 4.520 4.340 0.004 0.000 0.194 191 Q C -0.220 175.834 176.000 0.089 0.000 1.104 191 Q CA -0.067 55.783 55.803 0.079 0.000 1.131 191 Q CB 0.206 28.977 28.738 0.054 0.000 1.210 191 Q HN 0.352 nan 8.270 nan 0.000 0.639 192 N N 0.018 118.776 118.700 0.096 0.000 2.513 192 N HA 0.203 4.945 4.740 0.004 0.000 0.268 192 N C -0.770 174.780 175.510 0.066 0.000 1.180 192 N CA 0.032 53.144 53.050 0.103 0.000 0.948 192 N CB 0.638 39.184 38.487 0.099 0.000 1.083 192 N HN 0.510 nan 8.380 nan 0.000 0.455 193 A N 2.336 125.190 122.820 0.057 0.000 2.477 193 A HA 0.220 4.543 4.320 0.004 0.000 0.246 193 A C 0.447 178.059 177.584 0.048 0.000 1.078 193 A CA 0.133 52.199 52.037 0.049 0.000 0.770 193 A CB 0.076 19.099 19.000 0.039 0.000 1.011 193 A HN 0.656 nan 8.150 nan 0.000 0.494 194 K N 1.085 121.516 120.400 0.052 0.000 2.535 194 K HA 0.619 4.941 4.320 0.004 0.000 0.250 194 K C -0.979 175.657 176.600 0.061 0.000 0.948 194 K CA 0.215 56.528 56.287 0.044 0.000 0.796 194 K CB 1.522 34.038 32.500 0.027 0.000 1.216 194 K HN 0.998 nan 8.250 nan 0.000 0.432 195 S N 2.272 118.019 115.700 0.078 0.000 2.720 195 S HA 0.637 5.110 4.470 0.004 0.000 0.278 195 S C 0.298 174.954 174.600 0.094 0.000 1.172 195 S CA -0.130 58.127 58.200 0.095 0.000 1.019 195 S CB 1.107 64.386 63.200 0.131 0.000 1.049 195 S HN 1.063 nan 8.310 nan 0.000 0.483 196 G N 2.710 111.530 108.800 0.034 0.000 2.550 196 G HA2 -0.258 3.704 3.960 0.004 0.000 0.277 196 G HA3 -0.258 3.704 3.960 0.004 0.000 0.277 196 G C 0.714 175.539 174.900 -0.125 0.000 1.190 196 G CA 0.524 45.604 45.100 -0.033 0.000 0.971 196 G HN 0.993 nan 8.290 nan 0.000 0.559 197 R N -0.242 120.067 120.500 -0.318 0.000 2.299 197 R HA 0.180 4.522 4.340 0.004 0.000 0.197 197 R C 0.275 176.322 176.300 -0.421 0.000 0.971 197 R CA 0.497 56.364 56.100 -0.387 0.000 1.030 197 R CB 0.043 30.047 30.300 -0.493 0.000 0.932 197 R HN 0.441 nan 8.270 nan 0.000 0.477 198 Y N -0.103 120.151 120.300 -0.078 0.000 2.335 198 Y HA 0.391 4.943 4.550 0.003 0.000 0.323 198 Y C 0.538 176.376 175.900 -0.104 0.000 1.224 198 Y CA -0.581 57.447 58.100 -0.120 0.000 1.241 198 Y CB 1.528 39.910 38.460 -0.131 0.000 1.235 198 Y HN -0.244 nan 8.280 nan 0.000 0.492 199 S N 0.704 116.422 115.700 0.028 0.000 2.543 199 S HA 0.648 5.121 4.470 0.004 0.000 0.274 199 S C -1.787 172.792 174.600 -0.036 0.000 1.149 199 S CA -0.783 57.415 58.200 -0.004 0.000 0.866 199 S CB 1.014 64.203 63.200 -0.019 0.000 1.111 199 S HN 0.826 nan 8.310 nan 0.000 0.457 200 V N 2.417 122.339 119.914 0.012 0.000 2.735 200 V HA 0.776 4.898 4.120 0.004 0.000 0.310 200 V C -0.886 175.267 176.094 0.099 0.000 1.061 200 V CA -0.765 61.563 62.300 0.048 0.000 0.913 200 V CB 2.011 33.900 31.823 0.110 0.000 1.005 200 V HN 0.856 nan 8.190 nan 0.000 0.428 201 N N 4.378 123.150 118.700 0.119 0.000 2.949 201 N HA 0.279 5.021 4.740 0.004 0.000 0.243 201 N C -1.059 174.579 175.510 0.214 0.000 1.113 201 N CA -0.528 52.598 53.050 0.127 0.000 0.980 201 N CB 0.037 38.569 38.487 0.075 0.000 1.256 201 N HN 0.736 nan 8.380 nan 0.000 0.508 202 F N 2.357 122.345 119.950 0.064 0.000 2.467 202 F HA 0.327 4.857 4.527 0.004 0.000 0.362 202 F C 0.186 176.034 175.800 0.080 0.000 1.090 202 F CA -0.429 57.623 58.000 0.088 0.000 1.202 202 F CB 0.600 39.640 39.000 0.067 0.000 1.113 202 F HN 0.183 nan 8.300 nan 0.000 0.541 203 K N 6.196 126.357 120.400 -0.398 0.000 2.624 203 K HA 0.259 4.582 4.320 0.004 0.000 0.200 203 K C 1.048 177.297 176.600 -0.585 0.000 1.036 203 K CA -0.073 55.958 56.287 -0.427 0.000 1.029 203 K CB 1.164 33.580 32.500 -0.139 0.000 1.317 203 K HN 0.754 nan 8.250 nan 0.000 0.555 204 K N 1.048 120.864 120.400 -0.973 0.000 2.074 204 K HA -0.179 4.144 4.320 0.004 0.000 0.209 204 K C 1.936 178.435 176.600 -0.169 0.000 1.048 204 K CA 2.095 58.115 56.287 -0.444 0.000 0.926 204 K CB -0.704 31.652 32.500 -0.239 0.000 0.713 204 K HN 0.532 nan 8.250 nan 0.000 0.444 205 A N 0.614 123.325 122.820 -0.181 0.000 1.902 205 A HA 0.286 4.608 4.320 0.004 0.000 0.217 205 A C 2.655 180.163 177.584 -0.127 0.000 1.181 205 A CA 2.085 54.049 52.037 -0.122 0.000 0.623 205 A CB -0.587 18.349 19.000 -0.106 0.000 0.818 205 A HN 1.069 nan 8.150 nan 0.000 0.443 206 A N -1.364 121.374 122.820 -0.138 0.000 2.251 206 A HA 0.305 4.628 4.320 0.004 0.000 0.209 206 A C 0.861 178.334 177.584 -0.184 0.000 1.187 206 A CA 0.453 52.414 52.037 -0.126 0.000 0.823 206 A CB -0.408 18.541 19.000 -0.085 0.000 0.846 206 A HN 0.451 nan 8.150 nan 0.000 0.486 207 K N 0.676 120.925 120.400 -0.251 0.000 4.075 207 K HA -0.160 4.163 4.320 0.004 0.000 0.278 207 K C -0.117 176.359 176.600 -0.208 0.000 0.862 207 K CA 0.753 56.715 56.287 -0.542 0.000 0.762 207 K CB -1.528 30.231 32.500 -1.236 0.000 1.660 207 K HN 0.619 nan 8.250 nan 0.000 0.437 208 S N -0.336 115.450 115.700 0.143 0.000 2.521 208 S HA 0.606 5.079 4.470 0.004 0.000 0.295 208 S C -0.082 174.763 174.600 0.408 0.000 1.098 208 S CA -0.738 57.608 58.200 0.242 0.000 0.999 208 S CB 2.020 65.285 63.200 0.109 0.000 1.034 208 S HN 0.155 nan 8.310 nan 0.000 0.483 209 V N 2.503 122.674 119.914 0.430 0.000 2.771 209 V HA 0.551 4.674 4.120 0.004 0.000 0.355 209 V C 0.792 177.153 176.094 0.446 0.000 1.289 209 V CA -0.364 62.211 62.300 0.459 0.000 1.231 209 V CB -0.341 31.716 31.823 0.389 0.000 1.396 209 V HN 1.047 nan 8.190 nan 0.000 0.628 210 A N 1.562 124.563 122.820 0.303 0.000 2.520 210 A HA 0.515 4.838 4.320 0.004 0.000 0.245 210 A C -0.315 177.292 177.584 0.039 0.000 1.072 210 A CA 0.119 52.279 52.037 0.205 0.000 0.761 210 A CB 0.354 19.413 19.000 0.098 0.000 1.004 210 A HN 0.706 nan 8.150 nan 0.000 0.499 211 L N 2.933 123.985 121.223 -0.284 0.000 2.350 211 L HA 0.647 4.990 4.340 0.004 0.000 0.275 211 L C 0.056 176.670 176.870 -0.426 0.000 1.099 211 L CA 0.617 55.082 54.840 -0.625 0.000 0.808 211 L CB 1.537 42.583 42.059 -1.688 0.000 1.149 211 L HN 0.583 nan 8.230 nan 0.000 0.442 212 T N 6.246 120.632 114.554 -0.280 0.000 2.812 212 T HA 0.575 4.927 4.350 0.004 0.000 0.282 212 T C -0.219 174.373 174.700 -0.181 0.000 0.990 212 T CA -0.254 61.720 62.100 -0.209 0.000 0.960 212 T CB 0.845 69.637 68.868 -0.127 0.000 0.948 212 T HN 0.465 nan 8.240 nan 0.000 0.438 213 I N 2.078 122.530 120.570 -0.195 0.000 2.385 213 I HA 0.501 4.674 4.170 0.004 0.000 0.294 213 I C 1.374 177.387 176.117 -0.174 0.000 0.988 213 I CA -0.492 60.703 61.300 -0.175 0.000 1.265 213 I CB 1.535 39.435 38.000 -0.166 0.000 1.388 213 I HN 0.827 nan 8.210 nan 0.000 0.480 214 S N 4.781 120.360 115.700 -0.201 0.000 2.444 214 S HA 0.409 4.882 4.470 0.004 0.000 0.223 214 S C 1.195 175.722 174.600 -0.122 0.000 1.054 214 S CA 0.564 58.675 58.200 -0.148 0.000 0.947 214 S CB 0.152 63.264 63.200 -0.146 0.000 0.850 214 S HN 0.718 nan 8.310 nan 0.000 0.527 215 A N 1.705 124.445 122.820 -0.133 0.000 2.937 215 A HA 0.625 4.947 4.320 0.004 0.000 0.338 215 A C -0.113 177.424 177.584 -0.078 0.000 1.273 215 A CA -0.435 51.547 52.037 -0.092 0.000 0.937 215 A CB -0.211 18.738 19.000 -0.085 0.000 1.133 215 A HN 0.403 nan 8.150 nan 0.000 0.491 216 L N 2.061 123.245 121.223 -0.066 0.000 2.578 216 L HA 0.097 4.439 4.340 0.004 0.000 0.279 216 L C 0.588 177.445 176.870 -0.023 0.000 1.227 216 L CA 0.747 55.561 54.840 -0.044 0.000 0.900 216 L CB -0.211 41.825 42.059 -0.038 0.000 1.144 216 L HN 0.898 nan 8.230 nan 0.000 0.496 217 Q N 1.106 120.903 119.800 -0.004 0.000 2.387 217 Q HA 0.571 4.913 4.340 0.004 0.000 0.273 217 Q C 1.283 177.299 176.000 0.026 0.000 1.089 217 Q CA -0.259 55.548 55.803 0.007 0.000 0.824 217 Q CB 1.876 30.619 28.738 0.008 0.000 1.367 217 Q HN 0.584 nan 8.270 nan 0.000 0.443 218 L N 0.902 122.140 121.223 0.024 0.000 2.127 218 L HA -0.155 4.188 4.340 0.004 0.000 0.211 218 L C 1.979 178.877 176.870 0.046 0.000 1.089 218 L CA 2.869 57.728 54.840 0.031 0.000 0.757 218 L CB -2.102 39.972 42.059 0.025 0.000 0.899 218 L HN 0.897 nan 8.230 nan 0.000 0.434 219 E N -0.684 119.546 120.200 0.049 0.000 2.494 219 E HA -0.020 4.332 4.350 0.004 0.000 0.193 219 E C 1.433 178.088 176.600 0.092 0.000 1.074 219 E CA 0.506 56.944 56.400 0.062 0.000 0.867 219 E CB -0.685 29.048 29.700 0.054 0.000 0.924 219 E HN 0.834 nan 8.360 nan 0.000 0.502 220 D N -0.082 120.384 120.400 0.110 0.000 2.339 220 D HA 0.060 4.702 4.640 0.004 0.000 0.217 220 D C -0.068 176.371 176.300 0.232 0.000 1.050 220 D CA 0.157 54.270 54.000 0.189 0.000 0.856 220 D CB 0.481 41.377 40.800 0.160 0.000 0.922 220 D HN 0.178 nan 8.370 nan 0.000 0.518 221 S N 1.076 116.865 115.700 0.149 0.000 2.503 221 S HA 0.431 4.903 4.470 0.004 0.000 0.317 221 S C 0.258 174.938 174.600 0.133 0.000 1.162 221 S CA -0.359 57.929 58.200 0.146 0.000 1.124 221 S CB 0.469 63.724 63.200 0.091 0.000 1.207 221 S HN 0.271 nan 8.310 nan 0.000 0.538 222 A N 3.542 126.474 122.820 0.186 0.000 2.504 222 A HA 0.796 5.118 4.320 0.004 0.000 0.285 222 A C -0.845 176.779 177.584 0.067 0.000 1.261 222 A CA -0.962 51.079 52.037 0.007 0.000 0.741 222 A CB 1.067 19.894 19.000 -0.289 0.000 1.327 222 A HN 0.512 nan 8.150 nan 0.000 0.441 223 K N 0.478 120.871 120.400 -0.011 0.000 2.293 223 K HA 0.561 4.883 4.320 0.004 0.000 0.267 223 K C -1.958 174.616 176.600 -0.044 0.000 1.010 223 K CA -0.063 56.257 56.287 0.054 0.000 0.875 223 K CB 0.461 33.018 32.500 0.095 0.000 1.106 223 K HN 0.551 nan 8.250 nan 0.000 0.450 224 Y N 3.776 124.080 120.300 0.007 0.000 2.320 224 Y HA 0.341 4.893 4.550 0.003 0.000 0.334 224 Y C -0.430 175.495 175.900 0.042 0.000 1.055 224 Y CA -0.687 57.522 58.100 0.181 0.000 1.143 224 Y CB 0.859 39.476 38.460 0.263 0.000 1.193 224 Y HN 0.380 nan 8.280 nan 0.000 0.477 225 F N 2.693 122.867 119.950 0.375 0.000 2.458 225 F HA 0.475 5.004 4.527 0.003 0.000 0.336 225 F C 0.142 175.859 175.800 -0.139 0.000 1.114 225 F CA -1.062 57.042 58.000 0.174 0.000 0.987 225 F CB 1.056 40.180 39.000 0.206 0.000 1.130 225 F HN 0.532 nan 8.300 nan 0.000 0.458 226 c N 2.415 120.709 118.600 -0.510 0.000 2.366 226 c HA 0.972 5.544 4.570 0.004 0.000 0.345 226 c C -0.254 173.552 174.090 -0.472 0.000 1.209 226 c CA -0.421 55.287 56.329 -1.036 0.000 2.050 226 c CB 0.184 41.683 42.510 -1.686 0.000 2.359 226 c HN 1.030 nan 8.230 nan 0.000 0.527 227 A N 3.932 126.477 122.820 -0.459 0.000 2.422 227 A HA 0.718 5.040 4.320 0.004 0.000 0.302 227 A C -1.068 176.422 177.584 -0.156 0.000 1.041 227 A CA -0.529 51.216 52.037 -0.488 0.000 0.708 227 A CB 1.114 19.496 19.000 -1.030 0.000 1.257 227 A HN 1.323 nan 8.150 nan 0.000 0.414 228 L N 1.540 122.714 121.223 -0.083 0.000 2.379 228 L HA 0.876 5.219 4.340 0.004 0.000 0.269 228 L C 0.388 177.431 176.870 0.287 0.000 1.084 228 L CA 0.470 55.364 54.840 0.089 0.000 0.802 228 L CB 1.659 43.747 42.059 0.048 0.000 1.175 228 L HN 1.031 nan 8.230 nan 0.000 0.448 229 G N 2.623 111.705 108.800 0.471 0.000 2.759 229 G HA2 0.325 4.288 3.960 0.004 0.000 0.297 229 G HA3 0.325 4.288 3.960 0.004 0.000 0.297 229 G C -0.345 174.760 174.900 0.341 0.000 1.434 229 G CA 0.040 45.427 45.100 0.477 0.000 0.980 229 G HN 0.746 nan 8.290 nan 0.000 0.531 230 E N 0.738 120.868 120.200 -0.116 0.000 2.045 230 E HA 0.231 4.584 4.350 0.004 0.000 0.190 230 E C 0.898 177.390 176.600 -0.180 0.000 0.968 230 E CA 0.857 56.912 56.400 -0.576 0.000 0.813 230 E CB 0.359 29.204 29.700 -1.425 0.000 0.780 230 E HN 0.366 nan 8.360 nan 0.000 0.455 231 S N -1.198 114.402 115.700 -0.168 0.000 2.697 231 S HA 0.493 4.966 4.470 0.004 0.000 0.289 231 S C -1.068 173.310 174.600 -0.371 0.000 1.149 231 S CA -0.780 57.322 58.200 -0.163 0.000 0.850 231 S CB 1.246 64.304 63.200 -0.238 0.000 1.151 231 S HN 0.209 nan 8.310 nan 0.000 0.491 232 L N 2.730 123.658 121.223 -0.492 0.000 2.556 232 L HA 0.386 4.729 4.340 0.004 0.000 0.245 232 L C 0.102 176.475 176.870 -0.828 0.000 1.174 232 L CA -0.261 54.073 54.840 -0.843 0.000 1.117 232 L CB 0.070 41.774 42.059 -0.593 0.000 1.409 232 L HN 0.657 nan 8.230 nan 0.000 0.411 233 T N -3.410 110.591 114.554 -0.921 0.000 2.906 233 T HA 0.333 4.686 4.350 0.004 0.000 0.295 233 T C 1.224 175.498 174.700 -0.709 0.000 1.061 233 T CA -1.009 60.649 62.100 -0.736 0.000 1.000 233 T CB 1.763 70.338 68.868 -0.488 0.000 1.103 233 T HN 0.531 nan 8.240 nan 0.000 0.486 234 R N 1.274 121.442 120.500 -0.553 0.000 2.211 234 R HA -0.059 4.284 4.340 0.004 0.000 0.240 234 R C 1.596 177.796 176.300 -0.166 0.000 1.144 234 R CA 1.587 57.513 56.100 -0.290 0.000 0.992 234 R CB -0.980 28.947 30.300 -0.622 0.000 0.869 234 R HN 0.647 nan 8.270 nan 0.000 0.462 235 A N 1.097 123.723 122.820 -0.323 0.000 2.345 235 A HA 0.096 4.418 4.320 0.004 0.000 0.225 235 A C -0.200 177.368 177.584 -0.026 0.000 1.243 235 A CA -0.335 51.586 52.037 -0.195 0.000 0.875 235 A CB 0.131 18.975 19.000 -0.260 0.000 0.929 235 A HN 0.209 nan 8.150 nan 0.000 0.502 236 D N 1.743 122.203 120.400 0.100 0.000 2.312 236 D HA 0.165 4.807 4.640 0.004 0.000 0.252 236 D C 0.087 176.570 176.300 0.305 0.000 1.150 236 D CA 0.097 54.200 54.000 0.173 0.000 0.870 236 D CB 1.029 41.842 40.800 0.022 0.000 1.153 236 D HN 0.543 nan 8.370 nan 0.000 0.457 237 K N 1.934 122.443 120.400 0.183 0.000 2.126 237 K HA 0.325 4.647 4.320 0.004 0.000 0.257 237 K C -0.855 175.884 176.600 0.232 0.000 1.007 237 K CA -0.588 55.804 56.287 0.175 0.000 0.928 237 K CB 0.967 33.581 32.500 0.192 0.000 1.013 237 K HN 0.094 nan 8.250 nan 0.000 0.473 238 L N 2.699 124.078 121.223 0.259 0.000 2.325 238 L HA 0.372 4.715 4.340 0.004 0.000 0.278 238 L C -0.527 176.486 176.870 0.240 0.000 1.023 238 L CA -1.006 53.912 54.840 0.131 0.000 0.811 238 L CB 1.314 43.267 42.059 -0.176 0.000 1.249 238 L HN 0.645 nan 8.230 nan 0.000 0.431 239 I N 3.137 123.788 120.570 0.136 0.000 2.354 239 I HA 0.373 4.545 4.170 0.004 0.000 0.292 239 I C 0.010 176.161 176.117 0.057 0.000 0.989 239 I CA -0.721 60.689 61.300 0.184 0.000 1.188 239 I CB 0.582 38.666 38.000 0.140 0.000 1.342 239 I HN 0.275 nan 8.210 nan 0.000 0.457 240 F N 2.801 122.782 119.950 0.052 0.000 2.450 240 F HA 0.704 5.233 4.527 0.004 0.000 0.328 240 F C 1.264 177.090 175.800 0.042 0.000 1.068 240 F CA -0.359 57.651 58.000 0.018 0.000 1.007 240 F CB 1.379 40.351 39.000 -0.047 0.000 1.251 240 F HN 0.519 nan 8.300 nan 0.000 0.492 241 G N 0.393 109.335 108.800 0.237 0.000 2.557 241 G HA2 0.284 4.247 3.960 0.004 0.000 0.292 241 G HA3 0.284 4.247 3.960 0.004 0.000 0.292 241 G C 0.014 175.064 174.900 0.249 0.000 1.237 241 G CA -0.626 44.571 45.100 0.161 0.000 0.978 241 G HN 0.681 nan 8.290 nan 0.000 0.498 242 K N -0.339 120.144 120.400 0.138 0.000 2.444 242 K HA 0.330 4.652 4.320 0.004 0.000 0.193 242 K C 1.075 177.612 176.600 -0.107 0.000 1.024 242 K CA 0.644 57.017 56.287 0.143 0.000 1.077 242 K CB 0.197 32.764 32.500 0.110 0.000 0.833 242 K HN 0.970 nan 8.250 nan 0.000 0.517 243 G N 0.596 109.204 108.800 -0.320 0.000 2.746 243 G HA2 -0.188 3.774 3.960 0.004 0.000 0.685 243 G HA3 -0.188 3.774 3.960 0.004 0.000 0.685 243 G C -0.687 174.054 174.900 -0.265 0.000 1.350 243 G CA -0.897 43.763 45.100 -0.733 0.000 0.837 243 G HN 0.037 nan 8.290 nan 0.000 0.564 244 T N 0.574 115.048 114.554 -0.134 0.000 2.928 244 T HA 0.574 4.926 4.350 0.004 0.000 0.296 244 T C 0.323 175.072 174.700 0.081 0.000 1.000 244 T CA -0.668 61.441 62.100 0.015 0.000 0.989 244 T CB 1.777 70.694 68.868 0.081 0.000 1.005 244 T HN 0.761 nan 8.240 nan 0.000 0.442 245 R N 2.228 122.768 120.500 0.067 0.000 2.438 245 R HA 0.567 4.909 4.340 0.004 0.000 0.287 245 R C -0.909 175.466 176.300 0.126 0.000 1.077 245 R CA -0.230 55.934 56.100 0.108 0.000 1.034 245 R CB 0.388 30.731 30.300 0.072 0.000 0.993 245 R HN 0.411 nan 8.270 nan 0.000 0.459 246 V N 3.293 123.325 119.914 0.195 0.000 2.628 246 V HA 0.413 4.535 4.120 0.004 0.000 0.306 246 V C -0.465 175.701 176.094 0.120 0.000 1.045 246 V CA -0.547 61.831 62.300 0.131 0.000 0.905 246 V CB 2.314 34.211 31.823 0.122 0.000 0.997 246 V HN 0.859 nan 8.190 nan 0.000 0.436 247 T N 3.282 117.877 114.554 0.068 0.000 2.881 247 T HA 0.469 4.821 4.350 0.004 0.000 0.291 247 T C -0.590 174.133 174.700 0.038 0.000 0.990 247 T CA -0.404 61.730 62.100 0.058 0.000 0.976 247 T CB 1.572 70.466 68.868 0.044 0.000 0.970 247 T HN 0.327 nan 8.240 nan 0.000 0.438 248 V N 3.958 123.897 119.914 0.041 0.000 2.406 248 V HA 0.304 4.426 4.120 0.004 0.000 0.272 248 V C 0.305 176.411 176.094 0.021 0.000 1.043 248 V CA -0.813 61.502 62.300 0.025 0.000 0.915 248 V CB 0.880 32.719 31.823 0.027 0.000 0.988 248 V HN 0.737 nan 8.190 nan 0.000 0.466 249 E N 7.062 127.270 120.200 0.012 0.000 2.259 249 E HA 0.365 4.718 4.350 0.004 0.000 0.281 249 E C -2.253 174.352 176.600 0.008 0.000 1.027 249 E CA -1.887 54.520 56.400 0.011 0.000 0.838 249 E CB 1.388 31.092 29.700 0.007 0.000 1.066 249 E HN 0.439 nan 8.360 nan 0.000 0.401 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.104 63.100 0.007 0.000 0.800 250 P CB 0.000 31.705 31.700 0.009 0.000 0.726