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_A DATA FIRST_RESID 11 DATA SEQUENCE SVIRQTGSSA EITcDLXXXX XGYIHWYLHQ EGKAPQRLLY YDSYTSSVVL DATA SEQUENCE ESGISPGKYD TYGSXXKNLR MILRNLIEND SGVYYcATWD QNYYKKLFGS DATA SEQUENCE GTSLVVTDXX XXXXXXXXXX XXXXXXQKVT QAQSSVSMPV 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 0.000 174.601 174.600 0.001 0.000 1.055 11 S CA 0.000 58.201 58.200 0.002 0.000 1.107 11 S CB 0.000 63.202 63.200 0.003 0.000 0.593 12 V N 3.365 123.280 119.914 0.002 0.000 2.443 12 V HA 0.856 4.980 4.120 0.005 0.000 0.293 12 V C 0.648 176.739 176.094 -0.004 0.000 1.021 12 V CA -0.520 61.778 62.300 -0.005 0.000 0.848 12 V CB 0.964 32.780 31.823 -0.012 0.000 0.998 12 V HN 1.244 nan 8.190 nan 0.000 0.424 13 I N 4.144 124.710 120.570 -0.007 0.000 2.532 13 I HA 0.954 5.128 4.170 0.005 0.000 0.292 13 I C 0.098 176.206 176.117 -0.014 0.000 1.014 13 I CA -0.361 60.935 61.300 -0.007 0.000 1.340 13 I CB 1.173 39.169 38.000 -0.006 0.000 1.422 13 I HN 0.905 nan 8.210 nan 0.000 0.528 14 R N 1.857 122.349 120.500 -0.014 0.000 2.921 14 R HA 0.788 5.132 4.340 0.005 0.000 0.268 14 R C -0.882 175.407 176.300 -0.017 0.000 1.008 14 R CA 0.299 56.386 56.100 -0.021 0.000 0.876 14 R CB 1.260 31.541 30.300 -0.033 0.000 1.395 14 R HN 1.685 nan 8.270 nan 0.000 0.443 15 Q N -0.062 119.724 119.800 -0.023 0.000 2.403 15 Q HA 0.378 4.721 4.340 0.005 0.000 0.267 15 Q C -0.822 175.163 176.000 -0.024 0.000 0.991 15 Q CA -0.258 55.533 55.803 -0.019 0.000 0.906 15 Q CB 1.322 30.050 28.738 -0.016 0.000 1.422 15 Q HN 0.773 nan 8.270 nan 0.000 0.400 16 T N 0.030 114.572 114.554 -0.020 0.000 2.939 16 T HA 0.409 4.763 4.350 0.005 0.000 0.312 16 T C 1.565 176.247 174.700 -0.029 0.000 1.064 16 T CA 2.713 64.799 62.100 -0.024 0.000 1.136 16 T CB -0.466 68.391 68.868 -0.018 0.000 1.035 16 T HN 2.566 nan 8.240 nan 0.000 0.538 17 G N 1.845 110.622 108.800 -0.037 0.000 2.195 17 G HA2 -0.066 3.897 3.960 0.005 0.000 0.246 17 G HA3 -0.066 3.897 3.960 0.005 0.000 0.246 17 G C 0.554 175.426 174.900 -0.047 0.000 0.984 17 G CA 0.677 45.753 45.100 -0.040 0.000 0.633 17 G HN 1.417 nan 8.290 nan 0.000 0.525 18 S N -0.806 114.865 115.700 -0.049 0.000 2.607 18 S HA 0.883 5.356 4.470 0.005 0.000 0.272 18 S C 0.447 175.004 174.600 -0.072 0.000 1.166 18 S CA 0.686 58.854 58.200 -0.054 0.000 1.021 18 S CB 0.896 64.068 63.200 -0.048 0.000 1.113 18 S HN 1.044 nan 8.310 nan 0.000 0.531 19 S N -1.355 114.299 115.700 -0.077 0.000 2.627 19 S HA 0.876 5.349 4.470 0.005 0.000 0.283 19 S C -1.082 173.455 174.600 -0.105 0.000 1.127 19 S CA 0.055 58.196 58.200 -0.099 0.000 0.863 19 S CB 1.692 64.837 63.200 -0.092 0.000 1.121 19 S HN 1.523 nan 8.310 nan 0.000 0.479 20 A N 1.214 123.953 122.820 -0.136 0.000 2.520 20 A HA 0.703 5.026 4.320 0.005 0.000 0.298 20 A C -1.287 176.191 177.584 -0.176 0.000 1.051 20 A CA -0.549 51.399 52.037 -0.148 0.000 0.690 20 A CB 1.439 20.336 19.000 -0.172 0.000 1.281 20 A HN 0.724 nan 8.150 nan 0.000 0.402 21 E N 1.904 122.015 120.200 -0.147 0.000 2.183 21 E HA 0.548 4.901 4.350 0.005 0.000 0.250 21 E C -0.528 175.987 176.600 -0.142 0.000 0.901 21 E CA -0.452 55.861 56.400 -0.145 0.000 0.741 21 E CB 0.724 30.367 29.700 -0.095 0.000 1.182 21 E HN 0.956 nan 8.360 nan 0.000 0.425 22 I N 2.458 122.895 120.570 -0.223 0.000 2.441 22 I HA 0.309 4.482 4.170 0.005 0.000 0.287 22 I C 0.860 176.969 176.117 -0.013 0.000 1.049 22 I CA -0.095 61.127 61.300 -0.130 0.000 1.381 22 I CB 0.716 38.613 38.000 -0.171 0.000 1.409 22 I HN 0.637 nan 8.210 nan 0.000 0.523 23 T N 1.870 116.503 114.554 0.131 0.000 2.889 23 T HA 0.704 5.057 4.350 0.005 0.000 0.278 23 T C -0.168 174.734 174.700 0.337 0.000 0.995 23 T CA -0.266 61.954 62.100 0.201 0.000 0.966 23 T CB 1.377 70.311 68.868 0.110 0.000 1.237 23 T HN 2.054 nan 8.240 nan 0.000 0.591 24 c N 2.229 120.976 118.600 0.244 0.000 2.811 24 c HA 0.613 5.186 4.570 0.005 0.000 0.352 24 c C -1.375 172.753 174.090 0.063 0.000 1.098 24 c CA -0.520 55.893 56.329 0.141 0.000 1.295 24 c CB 0.581 43.127 42.510 0.060 0.000 1.758 24 c HN 1.026 nan 8.230 nan 0.000 0.488 25 D N 5.264 125.683 120.400 0.031 0.000 3.008 25 D HA 0.283 4.926 4.640 0.005 0.000 0.312 25 D C 0.159 176.464 176.300 0.008 0.000 1.361 25 D CA -0.142 53.875 54.000 0.029 0.000 0.858 25 D CB -0.090 40.733 40.800 0.040 0.000 1.098 25 D HN 0.593 nan 8.370 nan 0.000 0.482 33 Y N 0.583 120.930 120.300 0.079 0.000 2.308 33 Y HA 0.645 5.199 4.550 0.005 0.000 0.329 33 Y C -0.049 175.954 175.900 0.171 0.000 1.111 33 Y CA -0.937 57.237 58.100 0.123 0.000 1.179 33 Y CB 1.420 40.008 38.460 0.212 0.000 1.201 33 Y HN -0.090 nan 8.280 nan 0.000 0.483 34 I N 3.157 123.868 120.570 0.235 0.000 2.474 34 I HA 0.243 4.416 4.170 0.005 0.000 0.294 34 I C -0.500 175.670 176.117 0.088 0.000 1.005 34 I CA -0.777 60.614 61.300 0.152 0.000 1.113 34 I CB 1.407 39.428 38.000 0.035 0.000 1.289 34 I HN 0.510 nan 8.210 nan 0.000 0.436 35 H N 4.303 123.287 119.070 -0.144 0.000 2.587 35 H HA 0.244 4.803 4.556 0.005 0.000 0.325 35 H C -1.430 173.779 175.328 -0.198 0.000 1.012 35 H CA -0.638 55.380 56.048 -0.050 0.000 1.213 35 H CB 1.011 30.794 29.762 0.035 0.000 1.431 35 H HN 0.514 nan 8.280 nan 0.000 0.492 36 W N 3.277 124.642 121.300 0.108 0.000 2.338 36 W HA 0.292 4.955 4.660 0.005 0.000 0.307 36 W C -0.450 176.100 176.519 0.053 0.000 1.167 36 W CA -0.403 57.006 57.345 0.106 0.000 1.208 36 W CB 0.520 29.995 29.460 0.026 0.000 1.228 36 W HN 0.507 nan 8.180 nan 0.000 0.499 37 Y N 2.768 123.223 120.300 0.258 0.000 2.509 37 Y HA 0.597 5.150 4.550 0.005 0.000 0.341 37 Y C -0.400 175.583 175.900 0.139 0.000 1.038 37 Y CA -1.467 56.730 58.100 0.161 0.000 1.089 37 Y CB 1.722 40.243 38.460 0.102 0.000 1.241 37 Y HN 0.136 nan 8.280 nan 0.000 0.468 38 L N 2.730 124.029 121.223 0.127 0.000 2.362 38 L HA 0.467 4.810 4.340 0.005 0.000 0.275 38 L C -1.606 175.258 176.870 -0.011 0.000 0.998 38 L CA -0.611 54.129 54.840 -0.166 0.000 0.820 38 L CB 1.122 43.010 42.059 -0.285 0.000 1.270 38 L HN 0.657 nan 8.230 nan 0.000 0.415 39 H N 3.641 122.610 119.070 -0.169 0.000 2.792 39 H HA 0.510 5.070 4.556 0.005 0.000 0.298 39 H C -1.137 174.135 175.328 -0.094 0.000 1.042 39 H CA -0.287 55.698 56.048 -0.106 0.000 1.300 39 H CB 0.720 30.453 29.762 -0.049 0.000 1.431 39 H HN 0.740 nan 8.280 nan 0.000 0.496 40 Q N 2.168 121.980 119.800 0.021 0.000 2.214 40 Q HA 0.438 4.781 4.340 0.005 0.000 0.251 40 Q C -0.062 175.871 176.000 -0.111 0.000 0.936 40 Q CA -0.646 55.110 55.803 -0.078 0.000 0.894 40 Q CB 0.975 29.707 28.738 -0.008 0.000 1.252 40 Q HN 0.827 nan 8.270 nan 0.000 0.448 41 E N 0.270 120.407 120.200 -0.105 0.000 2.585 41 E HA 0.234 4.587 4.350 0.005 0.000 0.252 41 E C 1.012 177.618 176.600 0.009 0.000 0.981 41 E CA 0.546 56.903 56.400 -0.072 0.000 0.943 41 E CB -0.824 28.853 29.700 -0.038 0.000 0.923 41 E HN 0.877 nan 8.360 nan 0.000 0.486 42 G N 2.387 111.219 108.800 0.054 0.000 2.205 42 G HA2 -0.280 3.683 3.960 0.005 0.000 0.261 42 G HA3 -0.280 3.683 3.960 0.005 0.000 0.261 42 G C 0.627 175.610 174.900 0.138 0.000 0.980 42 G CA 0.710 45.868 45.100 0.098 0.000 0.632 42 G HN 0.729 nan 8.290 nan 0.000 0.533 43 K N 0.514 121.008 120.400 0.157 0.000 2.090 43 K HA 0.723 5.046 4.320 0.005 0.000 0.249 43 K C 0.437 177.202 176.600 0.274 0.000 0.995 43 K CA -0.086 56.306 56.287 0.176 0.000 0.914 43 K CB 1.478 34.057 32.500 0.133 0.000 1.057 43 K HN 0.468 nan 8.250 nan 0.000 0.462 44 A N 2.414 125.361 122.820 0.212 0.000 2.331 44 A HA 0.359 4.682 4.320 0.005 0.000 0.283 44 A C -2.295 175.314 177.584 0.042 0.000 1.142 44 A CA -1.530 50.617 52.037 0.183 0.000 0.812 44 A CB -0.174 18.960 19.000 0.222 0.000 1.074 44 A HN 0.355 nan 8.150 nan 0.000 0.497 45 P HA 0.050 nan 4.420 nan 0.000 0.266 45 P C -0.640 176.646 177.300 -0.023 0.000 1.186 45 P CA 0.623 63.463 63.100 -0.432 0.000 0.767 45 P CB 0.328 31.222 31.700 -1.343 0.000 0.820 46 Q N 1.149 121.026 119.800 0.129 0.000 2.379 46 Q HA 0.370 4.713 4.340 0.005 0.000 0.278 46 Q C -0.491 175.492 176.000 -0.028 0.000 1.068 46 Q CA -1.090 54.810 55.803 0.162 0.000 0.816 46 Q CB 2.769 31.557 28.738 0.084 0.000 1.387 46 Q HN 0.337 nan 8.270 nan 0.000 0.413 47 R N 1.326 121.619 120.500 -0.345 0.000 2.491 47 R HA 0.113 4.457 4.340 0.005 0.000 0.283 47 R C 0.154 176.295 176.300 -0.265 0.000 1.072 47 R CA -0.037 55.621 56.100 -0.736 0.000 1.048 47 R CB 0.403 30.304 30.300 -0.666 0.000 0.983 47 R HN 0.497 nan 8.270 nan 0.000 0.450 48 L N 4.727 125.818 121.223 -0.220 0.000 2.286 48 L HA 0.293 4.636 4.340 0.005 0.000 0.203 48 L C 0.390 177.149 176.870 -0.185 0.000 1.068 48 L CA 1.091 55.804 54.840 -0.211 0.000 0.811 48 L CB -0.822 41.021 42.059 -0.361 0.000 0.989 48 L HN 0.690 nan 8.230 nan 0.000 0.467 49 L N -3.566 117.588 121.223 -0.114 0.000 2.963 49 L HA 0.394 4.737 4.340 0.005 0.000 0.273 49 L C -1.517 175.393 176.870 0.068 0.000 1.078 49 L CA -0.950 53.861 54.840 -0.048 0.000 0.970 49 L CB 1.416 43.402 42.059 -0.121 0.000 1.564 49 L HN 0.168 nan 8.230 nan 0.000 0.381 50 Y N -0.462 119.775 120.300 -0.104 0.000 2.553 50 Y HA 0.805 5.358 4.550 0.005 0.000 0.347 50 Y C -1.562 174.287 175.900 -0.085 0.000 1.019 50 Y CA -1.409 56.576 58.100 -0.192 0.000 1.032 50 Y CB 1.566 39.692 38.460 -0.557 0.000 1.284 50 Y HN 0.724 nan 8.280 nan 0.000 0.466 51 Y N 2.139 122.361 120.300 -0.131 0.000 2.421 51 Y HA 0.514 5.067 4.550 0.005 0.000 0.339 51 Y C -1.739 174.014 175.900 -0.244 0.000 0.996 51 Y CA -1.076 56.902 58.100 -0.204 0.000 1.046 51 Y CB 1.802 40.238 38.460 -0.040 0.000 1.226 51 Y HN 0.857 nan 8.280 nan 0.000 0.445 52 D N 4.417 124.249 120.400 -0.947 0.000 2.329 52 D HA 0.346 4.989 4.640 0.005 0.000 0.232 52 D C 0.791 176.429 176.300 -1.103 0.000 1.088 52 D CA 0.586 54.017 54.000 -0.948 0.000 0.835 52 D CB 1.903 42.212 40.800 -0.818 0.000 1.078 52 D HN 0.944 nan 8.370 nan 0.000 0.495 53 S N 3.385 118.605 115.700 -0.799 0.000 2.348 53 S HA -0.166 4.308 4.470 0.005 0.000 0.221 53 S C 2.330 176.800 174.600 -0.217 0.000 1.033 53 S CA 2.233 60.175 58.200 -0.429 0.000 1.010 53 S CB -1.452 61.719 63.200 -0.048 0.000 0.891 53 S HN 0.715 nan 8.310 nan 0.000 0.442 54 Y N 0.222 120.442 120.300 -0.132 0.000 2.002 54 Y HA -0.112 4.441 4.550 0.005 0.000 0.268 54 Y C 3.158 179.020 175.900 -0.063 0.000 1.177 54 Y CA 2.857 60.927 58.100 -0.050 0.000 1.111 54 Y CB -1.764 36.695 38.460 -0.002 0.000 0.952 54 Y HN 0.608 nan 8.280 nan 0.000 0.491 55 T N -2.270 112.220 114.554 -0.106 0.000 3.113 55 T HA 0.254 4.607 4.350 0.005 0.000 0.256 55 T C 1.427 176.073 174.700 -0.091 0.000 1.131 55 T CA 1.332 63.381 62.100 -0.085 0.000 1.074 55 T CB -0.697 68.118 68.868 -0.090 0.000 0.944 55 T HN 1.009 nan 8.240 nan 0.000 0.516 56 S N -0.865 114.755 115.700 -0.134 0.000 3.143 56 S HA -0.150 4.324 4.470 0.005 0.000 0.291 56 S C 1.053 175.621 174.600 -0.053 0.000 1.294 56 S CA 0.780 58.958 58.200 -0.037 0.000 1.115 56 S CB -2.094 61.139 63.200 0.054 0.000 1.318 56 S HN 1.426 nan 8.310 nan 0.000 0.685 57 S N 0.061 115.661 115.700 -0.166 0.000 2.573 57 S HA 0.532 5.005 4.470 0.005 0.000 0.277 57 S C 0.193 174.695 174.600 -0.165 0.000 1.346 57 S CA 0.619 58.725 58.200 -0.156 0.000 1.034 57 S CB 0.506 63.599 63.200 -0.179 0.000 0.879 57 S HN 0.676 nan 8.310 nan 0.000 0.528 58 V N 1.998 121.825 119.914 -0.146 0.000 2.841 58 V HA 0.672 4.795 4.120 0.005 0.000 0.310 58 V C -0.722 175.196 176.094 -0.293 0.000 1.090 58 V CA -0.717 61.477 62.300 -0.177 0.000 0.930 58 V CB 1.708 33.487 31.823 -0.074 0.000 1.014 58 V HN 0.656 nan 8.190 nan 0.000 0.425 59 V N 4.001 123.621 119.914 -0.490 0.000 2.443 59 V HA 0.476 4.599 4.120 0.005 0.000 0.293 59 V C -0.153 175.756 176.094 -0.308 0.000 1.021 59 V CA -0.404 61.618 62.300 -0.462 0.000 0.848 59 V CB 1.695 33.047 31.823 -0.785 0.000 0.998 59 V HN 0.680 nan 8.190 nan 0.000 0.424 60 L N 3.081 124.218 121.223 -0.144 0.000 2.379 60 L HA 0.583 4.926 4.340 0.005 0.000 0.269 60 L C 0.596 177.452 176.870 -0.024 0.000 1.084 60 L CA -0.841 53.953 54.840 -0.076 0.000 0.802 60 L CB 1.045 43.084 42.059 -0.032 0.000 1.175 60 L HN 0.789 nan 8.230 nan 0.000 0.448 61 E N -0.506 119.690 120.200 -0.006 0.000 2.312 61 E HA 0.297 4.650 4.350 0.005 0.000 0.259 61 E C -0.137 176.484 176.600 0.035 0.000 1.122 61 E CA -0.452 55.966 56.400 0.030 0.000 0.922 61 E CB 0.955 30.672 29.700 0.030 0.000 1.109 61 E HN 0.662 nan 8.360 nan 0.000 0.442 62 S N -0.044 115.684 115.700 0.047 0.000 2.563 62 S HA 0.154 4.627 4.470 0.005 0.000 0.294 62 S C 1.131 175.758 174.600 0.045 0.000 1.279 62 S CA 0.937 59.164 58.200 0.045 0.000 1.069 62 S CB 0.177 63.407 63.200 0.050 0.000 0.828 62 S HN 0.799 nan 8.310 nan 0.000 0.497 63 G N 3.250 112.075 108.800 0.042 0.000 2.396 63 G HA2 -0.242 3.721 3.960 0.005 0.000 0.242 63 G HA3 -0.242 3.721 3.960 0.005 0.000 0.242 63 G C 0.282 175.217 174.900 0.058 0.000 1.069 63 G CA -0.058 45.069 45.100 0.046 0.000 0.633 63 G HN 0.621 nan 8.290 nan 0.000 0.517 64 I N 2.840 123.450 120.570 0.067 0.000 2.752 64 I HA 0.230 4.403 4.170 0.005 0.000 0.289 64 I C 1.151 177.325 176.117 0.095 0.000 1.197 64 I CA 0.618 61.982 61.300 0.107 0.000 1.432 64 I CB 0.584 38.638 38.000 0.090 0.000 1.359 64 I HN 0.493 nan 8.210 nan 0.000 0.571 65 S N 8.180 123.947 115.700 0.112 0.000 2.480 65 S HA 0.515 4.988 4.470 0.005 0.000 0.286 65 S C -2.355 172.277 174.600 0.053 0.000 1.180 65 S CA -1.476 56.758 58.200 0.055 0.000 1.075 65 S CB 1.158 64.369 63.200 0.020 0.000 0.996 65 S HN 0.424 nan 8.310 nan 0.000 0.487 66 P HA 0.292 nan 4.420 nan 0.000 0.271 66 P C 1.020 178.308 177.300 -0.020 0.000 1.216 66 P CA 0.608 63.711 63.100 0.005 0.000 0.771 66 P CB 0.469 32.165 31.700 -0.008 0.000 0.864 67 G N 2.331 111.110 108.800 -0.035 0.000 2.176 67 G HA2 -0.297 3.667 3.960 0.005 0.000 0.253 67 G HA3 -0.297 3.667 3.960 0.005 0.000 0.253 67 G C 0.969 175.809 174.900 -0.101 0.000 0.979 67 G CA 0.682 45.747 45.100 -0.058 0.000 0.641 67 G HN 0.645 nan 8.290 nan 0.000 0.530 68 K N -0.175 120.143 120.400 -0.136 0.000 2.078 68 K HA 0.285 4.608 4.320 0.005 0.000 0.203 68 K C 0.492 176.821 176.600 -0.453 0.000 1.043 68 K CA 0.650 56.746 56.287 -0.319 0.000 0.960 68 K CB -0.056 32.193 32.500 -0.418 0.000 0.761 68 K HN 0.364 nan 8.250 nan 0.000 0.448 69 Y N 1.650 121.877 120.300 -0.121 0.000 2.341 69 Y HA 0.315 4.868 4.550 0.005 0.000 0.340 69 Y C -0.823 174.942 175.900 -0.225 0.000 0.997 69 Y CA -1.137 56.852 58.100 -0.186 0.000 1.149 69 Y CB 1.272 39.619 38.460 -0.188 0.000 1.171 69 Y HN 0.016 nan 8.280 nan 0.000 0.494 70 D N 1.689 122.007 120.400 -0.138 0.000 2.278 70 D HA 0.423 5.066 4.640 0.005 0.000 0.245 70 D C -0.565 175.439 176.300 -0.492 0.000 1.052 70 D CA -0.457 53.372 54.000 -0.285 0.000 0.834 70 D CB 1.649 42.373 40.800 -0.127 0.000 1.194 70 D HN 0.512 nan 8.370 nan 0.000 0.481 71 T N -0.549 113.529 114.554 -0.794 0.000 2.863 71 T HA 0.747 5.100 4.350 0.005 0.000 0.285 71 T C -0.833 173.181 174.700 -1.142 0.000 1.009 71 T CA -0.743 60.850 62.100 -0.845 0.000 0.989 71 T CB 0.990 69.373 68.868 -0.809 0.000 1.004 71 T HN 0.207 nan 8.240 nan 0.000 0.455 72 Y N -0.050 120.004 120.300 -0.409 0.000 2.597 72 Y HA 0.722 5.276 4.550 0.006 0.000 0.340 72 Y C 0.738 176.585 175.900 -0.089 0.000 1.097 72 Y CA -0.181 57.799 58.100 -0.201 0.000 1.037 72 Y CB 2.190 40.586 38.460 -0.106 0.000 1.305 72 Y HN 1.349 nan 8.280 nan 0.000 0.463 73 G N 0.133 109.075 108.800 0.237 0.000 2.631 73 G HA2 0.450 4.414 3.960 0.005 0.000 0.504 73 G HA3 0.450 4.414 3.960 0.005 0.000 0.504 73 G C -0.735 174.328 174.900 0.272 0.000 1.306 73 G CA -0.142 45.085 45.100 0.212 0.000 0.897 73 G HN 1.464 nan 8.290 nan 0.000 0.520 78 N N 0.458 119.200 118.700 0.069 0.000 2.432 78 N HA 0.349 5.093 4.740 0.005 0.000 0.174 78 N C 0.823 176.398 175.510 0.110 0.000 1.037 78 N CA 0.593 53.690 53.050 0.078 0.000 0.892 78 N CB 0.047 38.583 38.487 0.083 0.000 1.049 78 N HN 0.266 nan 8.380 nan 0.000 0.442 79 L N 2.192 123.498 121.223 0.139 0.000 2.433 79 L HA 0.302 4.645 4.340 0.005 0.000 0.275 79 L C 0.029 177.048 176.870 0.249 0.000 1.128 79 L CA -0.059 54.900 54.840 0.198 0.000 0.875 79 L CB 0.504 42.693 42.059 0.216 0.000 1.171 79 L HN 0.465 nan 8.230 nan 0.000 0.463 80 R N 4.151 124.772 120.500 0.202 0.000 2.808 80 R HA 0.709 5.053 4.340 0.005 0.000 0.272 80 R C -1.031 175.214 176.300 -0.093 0.000 0.995 80 R CA -0.929 55.245 56.100 0.122 0.000 0.917 80 R CB 2.608 32.943 30.300 0.058 0.000 1.217 80 R HN 0.468 nan 8.270 nan 0.000 0.471 81 M N 2.696 122.025 119.600 -0.452 0.000 2.253 81 M HA 0.502 4.985 4.480 0.005 0.000 0.314 81 M C -1.605 174.454 176.300 -0.401 0.000 1.019 81 M CA -0.596 54.304 55.300 -0.667 0.000 0.932 81 M CB 1.444 33.172 32.600 -1.453 0.000 1.606 81 M HN 0.579 nan 8.290 nan 0.000 0.430 82 I N 5.568 126.006 120.570 -0.221 0.000 2.354 82 I HA 0.321 4.495 4.170 0.005 0.000 0.292 82 I C -0.979 175.022 176.117 -0.193 0.000 0.989 82 I CA -0.882 60.320 61.300 -0.164 0.000 1.188 82 I CB 1.455 39.429 38.000 -0.043 0.000 1.342 82 I HN 0.673 nan 8.210 nan 0.000 0.457 83 L N 6.664 127.744 121.223 -0.239 0.000 2.305 83 L HA 0.337 4.681 4.340 0.005 0.000 0.281 83 L C 1.391 178.117 176.870 -0.240 0.000 1.085 83 L CA -0.159 54.501 54.840 -0.299 0.000 0.813 83 L CB 0.773 42.650 42.059 -0.304 0.000 1.157 83 L HN 0.512 nan 8.230 nan 0.000 0.436 84 R N 1.495 121.836 120.500 -0.264 0.000 2.175 84 R HA 0.183 4.526 4.340 0.005 0.000 0.202 84 R C -0.203 176.012 176.300 -0.141 0.000 1.018 84 R CA 0.488 56.482 56.100 -0.177 0.000 1.029 84 R CB -0.064 30.136 30.300 -0.166 0.000 0.959 84 R HN 0.637 nan 8.270 nan 0.000 0.480 85 N N 0.340 118.947 118.700 -0.154 0.000 2.707 85 N HA 0.248 4.991 4.740 0.005 0.000 0.249 85 N C -1.070 174.381 175.510 -0.098 0.000 1.299 85 N CA -0.213 52.772 53.050 -0.108 0.000 0.769 85 N CB 1.666 40.097 38.487 -0.093 0.000 1.236 85 N HN -0.154 nan 8.380 nan 0.000 0.524 86 L N 1.316 122.487 121.223 -0.087 0.000 2.483 86 L HA 0.606 4.949 4.340 0.005 0.000 0.275 86 L C 0.500 177.345 176.870 -0.042 0.000 1.220 86 L CA 0.051 54.850 54.840 -0.068 0.000 0.833 86 L CB 0.242 42.265 42.059 -0.060 0.000 1.102 86 L HN 0.379 nan 8.230 nan 0.000 0.490 87 I N -0.541 120.015 120.570 -0.023 0.000 2.787 87 I HA 0.510 4.683 4.170 0.005 0.000 0.294 87 I C 0.654 176.777 176.117 0.009 0.000 1.365 87 I CA -0.301 60.994 61.300 -0.009 0.000 1.029 87 I CB 1.052 39.046 38.000 -0.010 0.000 1.313 87 I HN 0.782 nan 8.210 nan 0.000 0.431 88 E N 1.911 122.117 120.200 0.010 0.000 2.339 88 E HA -0.297 4.056 4.350 0.005 0.000 0.201 88 E C 1.577 178.195 176.600 0.030 0.000 1.015 88 E CA 2.228 58.639 56.400 0.018 0.000 0.841 88 E CB -0.598 29.110 29.700 0.012 0.000 0.754 88 E HN 1.096 nan 8.360 nan 0.000 0.508 89 N N 0.730 119.450 118.700 0.033 0.000 2.409 89 N HA -0.085 4.658 4.740 0.005 0.000 0.179 89 N C 1.139 176.694 175.510 0.076 0.000 1.032 89 N CA 1.037 54.115 53.050 0.046 0.000 0.898 89 N CB 0.047 38.559 38.487 0.042 0.000 0.971 89 N HN 0.392 nan 8.380 nan 0.000 0.441 90 D N 0.148 120.602 120.400 0.090 0.000 2.310 90 D HA -0.051 4.593 4.640 0.005 0.000 0.212 90 D C 0.644 177.071 176.300 0.211 0.000 0.965 90 D CA 0.566 54.670 54.000 0.172 0.000 0.879 90 D CB -0.701 40.164 40.800 0.108 0.000 0.921 90 D HN 0.415 nan 8.370 nan 0.000 0.510 91 S N 0.057 115.826 115.700 0.115 0.000 2.561 91 S HA 0.402 4.876 4.470 0.005 0.000 0.294 91 S C 0.951 175.592 174.600 0.068 0.000 1.294 91 S CA 0.845 59.100 58.200 0.093 0.000 1.055 91 S CB 0.316 63.542 63.200 0.044 0.000 0.819 91 S HN 0.370 nan 8.310 nan 0.000 0.503 92 G N -0.792 108.039 108.800 0.051 0.000 2.369 92 G HA2 0.486 4.450 3.960 0.005 0.000 0.295 92 G HA3 0.486 4.450 3.960 0.005 0.000 0.295 92 G C -0.790 174.074 174.900 -0.060 0.000 1.298 92 G CA 0.046 45.107 45.100 -0.066 0.000 0.940 92 G HN 2.116 nan 8.290 nan 0.000 0.536 93 V N -0.181 119.630 119.914 -0.172 0.000 2.384 93 V HA 0.816 4.939 4.120 0.005 0.000 0.287 93 V C -1.030 174.914 176.094 -0.250 0.000 1.020 93 V CA -1.013 61.200 62.300 -0.145 0.000 0.850 93 V CB 0.691 32.401 31.823 -0.188 0.000 0.987 93 V HN 0.811 nan 8.190 nan 0.000 0.436 94 Y N 5.861 126.094 120.300 -0.111 0.000 2.323 94 Y HA 0.678 5.232 4.550 0.005 0.000 0.331 94 Y C -0.484 175.395 175.900 -0.034 0.000 1.092 94 Y CA -0.196 57.930 58.100 0.043 0.000 1.150 94 Y CB 1.723 40.260 38.460 0.127 0.000 1.200 94 Y HN 0.683 nan 8.280 nan 0.000 0.472 95 Y N 1.407 121.919 120.300 0.353 0.000 2.462 95 Y HA 0.500 5.053 4.550 0.006 0.000 0.346 95 Y C -0.152 175.779 175.900 0.052 0.000 0.976 95 Y CA -1.465 56.753 58.100 0.197 0.000 1.044 95 Y CB 1.465 40.018 38.460 0.154 0.000 1.230 95 Y HN 0.731 nan 8.280 nan 0.000 0.455 96 c N 0.992 119.500 118.600 -0.153 0.000 2.366 96 c HA 1.017 5.590 4.570 0.005 0.000 0.345 96 c C 0.006 173.754 174.090 -0.569 0.000 1.209 96 c CA -0.578 55.294 56.329 -0.762 0.000 2.050 96 c CB 0.054 41.779 42.510 -1.310 0.000 2.359 96 c HN 1.005 nan 8.230 nan 0.000 0.527 97 A N 2.629 125.091 122.820 -0.597 0.000 2.556 97 A HA 1.022 5.345 4.320 0.005 0.000 0.294 97 A C -0.320 176.972 177.584 -0.488 0.000 1.091 97 A CA -0.119 51.464 52.037 -0.756 0.000 0.704 97 A CB 1.642 19.800 19.000 -1.404 0.000 1.300 97 A HN 1.782 nan 8.150 nan 0.000 0.406 98 T N -2.416 111.812 114.554 -0.544 0.000 2.932 98 T HA 0.542 4.895 4.350 0.005 0.000 0.318 98 T C -1.057 173.340 174.700 -0.505 0.000 1.265 98 T CA -0.490 61.385 62.100 -0.375 0.000 1.036 98 T CB 0.409 69.173 68.868 -0.174 0.000 1.209 98 T HN 0.650 nan 8.240 nan 0.000 0.484 99 W N 1.258 122.340 121.300 -0.362 0.000 2.210 99 W HA 0.448 5.112 4.660 0.005 0.000 0.330 99 W C 1.219 177.455 176.519 -0.471 0.000 1.334 99 W CA 0.999 58.067 57.345 -0.461 0.000 1.227 99 W CB -0.070 29.040 29.460 -0.583 0.000 1.178 99 W HN 1.121 nan 8.180 nan 0.000 0.560 100 D N 1.911 122.200 120.400 -0.185 0.000 2.406 100 D HA -0.045 4.599 4.640 0.005 0.000 0.234 100 D C 1.301 177.440 176.300 -0.269 0.000 1.196 100 D CA 0.380 54.272 54.000 -0.180 0.000 0.881 100 D CB 0.414 41.148 40.800 -0.110 0.000 1.205 100 D HN 0.744 nan 8.370 nan 0.000 0.453 101 Q N -1.613 118.083 119.800 -0.173 0.000 2.368 101 Q HA -0.076 4.267 4.340 0.005 0.000 0.210 101 Q C 1.399 177.340 176.000 -0.098 0.000 0.982 101 Q CA 1.754 57.470 55.803 -0.146 0.000 0.884 101 Q CB -0.365 28.330 28.738 -0.071 0.000 0.933 101 Q HN 0.674 nan 8.270 nan 0.000 0.460 102 N N -0.288 118.377 118.700 -0.058 0.000 2.291 102 N HA 0.166 4.909 4.740 0.005 0.000 0.244 102 N C -0.657 174.951 175.510 0.163 0.000 1.216 102 N CA -0.253 52.834 53.050 0.060 0.000 0.879 102 N CB -0.450 38.059 38.487 0.037 0.000 1.167 102 N HN 0.371 nan 8.380 nan 0.000 0.515 103 Y N -2.021 118.293 120.300 0.024 0.000 3.414 103 Y HA -0.355 4.199 4.550 0.006 0.000 0.214 103 Y C 1.282 177.225 175.900 0.072 0.000 1.153 103 Y CA 0.996 59.106 58.100 0.016 0.000 1.363 103 Y CB -2.303 36.031 38.460 -0.211 0.000 1.370 103 Y HN 0.713 nan 8.280 nan 0.000 0.605 104 Y N 0.966 121.295 120.300 0.048 0.000 2.373 104 Y HA 0.015 4.569 4.550 0.006 0.000 0.293 104 Y C 1.068 177.005 175.900 0.062 0.000 1.129 104 Y CA 1.609 59.723 58.100 0.023 0.000 1.226 104 Y CB 0.366 38.795 38.460 -0.052 0.000 1.000 104 Y HN 0.315 nan 8.280 nan 0.000 0.549 105 K N -1.088 119.298 120.400 -0.023 0.000 2.597 105 K HA 0.333 4.657 4.320 0.005 0.000 0.282 105 K C -1.713 174.624 176.600 -0.439 0.000 0.975 105 K CA -1.088 54.953 56.287 -0.410 0.000 0.867 105 K CB 1.572 33.429 32.500 -1.072 0.000 1.465 105 K HN -0.197 nan 8.250 nan 0.000 0.417 106 K N 1.241 121.163 120.400 -0.796 0.000 2.172 106 K HA 0.575 4.898 4.320 0.005 0.000 0.276 106 K C -0.692 175.697 176.600 -0.352 0.000 1.013 106 K CA -0.374 55.351 56.287 -0.936 0.000 0.913 106 K CB 1.236 32.909 32.500 -1.378 0.000 1.055 106 K HN 0.587 nan 8.250 nan 0.000 0.461 107 L N 3.771 124.787 121.223 -0.344 0.000 2.325 107 L HA 0.693 5.036 4.340 0.005 0.000 0.279 107 L C -0.755 175.997 176.870 -0.197 0.000 1.054 107 L CA -0.496 54.271 54.840 -0.121 0.000 0.804 107 L CB 0.186 42.172 42.059 -0.121 0.000 1.200 107 L HN 0.634 nan 8.230 nan 0.000 0.436 108 F N 1.198 121.013 119.950 -0.225 0.000 2.508 108 F HA 0.755 5.285 4.527 0.005 0.000 0.325 108 F C 1.033 176.775 175.800 -0.096 0.000 1.090 108 F CA -0.492 57.358 58.000 -0.252 0.000 0.945 108 F CB 2.099 40.840 39.000 -0.431 0.000 1.156 108 F HN 0.795 nan 8.300 nan 0.000 0.463 109 G N 0.359 109.209 108.800 0.082 0.000 2.588 109 G HA2 0.306 4.269 3.960 0.005 0.000 0.278 109 G HA3 0.306 4.269 3.960 0.005 0.000 0.278 109 G C 0.744 175.780 174.900 0.227 0.000 1.307 109 G CA 0.029 45.192 45.100 0.105 0.000 1.016 109 G HN 0.716 nan 8.290 nan 0.000 0.503 110 S N -0.986 114.798 115.700 0.140 0.000 2.383 110 S HA 0.255 4.729 4.470 0.005 0.000 0.229 110 S C 1.370 176.037 174.600 0.111 0.000 1.030 110 S CA 0.914 59.188 58.200 0.123 0.000 1.002 110 S CB -0.727 62.516 63.200 0.072 0.000 0.829 110 S HN 2.411 nan 8.310 nan 0.000 0.467 111 G N -0.271 108.529 108.800 -0.001 0.000 3.067 111 G HA2 0.171 4.134 3.960 0.005 0.000 0.686 111 G HA3 0.171 4.134 3.960 0.005 0.000 0.686 111 G C -0.706 174.091 174.900 -0.172 0.000 1.119 111 G CA -0.559 44.331 45.100 -0.350 0.000 0.790 111 G HN 0.548 nan 8.290 nan 0.000 0.605 112 T N 1.203 115.653 114.554 -0.173 0.000 2.949 112 T HA 0.760 5.113 4.350 0.005 0.000 0.300 112 T C 0.494 175.200 174.700 0.010 0.000 0.988 112 T CA 0.381 62.465 62.100 -0.027 0.000 0.993 112 T CB 1.444 70.341 68.868 0.049 0.000 0.984 112 T HN 1.773 nan 8.240 nan 0.000 0.442 113 S N 2.190 117.890 115.700 -0.000 0.000 2.465 113 S HA 0.784 5.257 4.470 0.005 0.000 0.279 113 S C 0.230 174.865 174.600 0.058 0.000 1.201 113 S CA -0.656 57.556 58.200 0.021 0.000 1.053 113 S CB -0.070 63.125 63.200 -0.009 0.000 0.953 113 S HN 0.991 nan 8.310 nan 0.000 0.488 114 L N 2.542 123.836 121.223 0.119 0.000 2.334 114 L HA 0.974 5.317 4.340 0.005 0.000 0.272 114 L C -0.211 176.701 176.870 0.070 0.000 1.020 114 L CA -1.015 53.878 54.840 0.089 0.000 0.812 114 L CB 1.133 43.254 42.059 0.103 0.000 1.264 114 L HN 0.631 nan 8.230 nan 0.000 0.439 115 V N 2.452 122.387 119.914 0.037 0.000 2.488 115 V HA 0.455 4.578 4.120 0.005 0.000 0.293 115 V C -0.223 175.880 176.094 0.015 0.000 1.027 115 V CA -0.847 61.468 62.300 0.026 0.000 0.862 115 V CB 1.500 33.331 31.823 0.014 0.000 1.008 115 V HN 0.736 nan 8.190 nan 0.000 0.428 116 V N 3.646 123.571 119.914 0.019 0.000 2.385 116 V HA 0.436 4.559 4.120 0.005 0.000 0.269 116 V C 0.538 176.634 176.094 0.003 0.000 1.043 116 V CA -0.044 62.259 62.300 0.006 0.000 0.906 116 V CB 1.076 32.903 31.823 0.007 0.000 0.995 116 V HN 0.850 nan 8.190 nan 0.000 0.467 117 T N 3.479 118.031 114.554 -0.003 0.000 2.859 117 T HA 0.573 4.926 4.350 0.005 0.000 0.281 117 T C 0.338 175.035 174.700 -0.005 0.000 1.005 117 T CA 0.285 62.383 62.100 -0.002 0.000 1.025 117 T CB 1.458 70.325 68.868 -0.003 0.000 0.977 117 T HN 0.912 nan 8.240 nan 0.000 0.458 138 K N 0.026 120.361 120.400 -0.108 0.000 2.385 138 K HA 0.917 5.241 4.320 0.005 0.000 0.248 138 K C -0.882 175.718 176.600 0.000 0.000 0.955 138 K CA -0.690 55.577 56.287 -0.034 0.000 0.816 138 K CB 2.310 34.794 32.500 -0.025 0.000 1.250 138 K HN 0.252 nan 8.250 nan 0.000 0.434 139 V N 1.893 121.825 119.914 0.030 0.000 2.569 139 V HA 0.713 4.837 4.120 0.005 0.000 0.301 139 V C -0.261 175.864 176.094 0.052 0.000 1.044 139 V CA -0.263 62.065 62.300 0.047 0.000 0.874 139 V CB 1.658 33.495 31.823 0.024 0.000 1.002 139 V HN 1.136 nan 8.190 nan 0.000 0.424 140 T N 2.519 117.104 114.554 0.051 0.000 2.881 140 T HA 0.609 4.962 4.350 0.005 0.000 0.290 140 T C -0.700 174.032 174.700 0.054 0.000 1.000 140 T CA -0.677 61.454 62.100 0.051 0.000 0.978 140 T CB 1.874 70.766 68.868 0.041 0.000 0.997 140 T HN 0.759 nan 8.240 nan 0.000 0.443 141 Q N 3.316 123.149 119.800 0.055 0.000 2.700 141 Q HA 0.602 4.945 4.340 0.005 0.000 0.249 141 Q C 0.677 176.713 176.000 0.061 0.000 1.033 141 Q CA -1.137 54.707 55.803 0.067 0.000 0.804 141 Q CB 1.082 29.862 28.738 0.069 0.000 1.164 141 Q HN 0.740 nan 8.270 nan 0.000 0.500 142 A N 1.744 124.597 122.820 0.056 0.000 2.239 142 A HA -0.100 4.223 4.320 0.005 0.000 0.209 142 A C 0.946 178.557 177.584 0.044 0.000 1.171 142 A CA 0.271 52.336 52.037 0.046 0.000 0.768 142 A CB -0.002 19.021 19.000 0.038 0.000 0.790 142 A HN 0.760 nan 8.150 nan 0.000 0.478 143 Q N -0.013 119.819 119.800 0.054 0.000 2.428 143 Q HA 0.387 4.731 4.340 0.005 0.000 0.276 143 Q C 0.369 176.391 176.000 0.037 0.000 1.059 143 Q CA 0.444 56.275 55.803 0.046 0.000 0.923 143 Q CB 0.289 29.062 28.738 0.057 0.000 1.283 143 Q HN 0.535 nan 8.270 nan 0.000 0.447 144 S N 1.323 117.040 115.700 0.028 0.000 2.654 144 S HA 0.401 4.874 4.470 0.005 0.000 0.283 144 S C -0.226 174.388 174.600 0.023 0.000 1.180 144 S CA -0.555 57.660 58.200 0.025 0.000 1.021 144 S CB 0.808 64.021 63.200 0.021 0.000 1.018 144 S HN 0.700 nan 8.310 nan 0.000 0.532 145 S N 0.742 116.457 115.700 0.025 0.000 2.817 145 S HA 0.235 4.709 4.470 0.005 0.000 0.333 145 S C 0.115 174.727 174.600 0.020 0.000 1.227 145 S CA -0.258 57.958 58.200 0.027 0.000 1.027 145 S CB -0.526 62.691 63.200 0.028 0.000 0.732 145 S HN 0.692 nan 8.310 nan 0.000 0.499 146 V N 2.770 122.694 119.914 0.017 0.000 2.715 146 V HA 0.612 4.735 4.120 0.005 0.000 0.310 146 V C -0.041 176.057 176.094 0.005 0.000 1.054 146 V CA -0.855 61.447 62.300 0.003 0.000 0.928 146 V CB 2.204 34.018 31.823 -0.015 0.000 1.007 146 V HN 0.901 nan 8.190 nan 0.000 0.437 147 S N 5.156 120.857 115.700 0.001 0.000 2.552 147 S HA 0.782 5.256 4.470 0.005 0.000 0.314 147 S C -0.668 173.927 174.600 -0.007 0.000 1.099 147 S CA -0.739 57.463 58.200 0.003 0.000 1.070 147 S CB 1.357 64.561 63.200 0.007 0.000 0.998 147 S HN 0.541 nan 8.310 nan 0.000 0.474 148 M N 3.741 123.335 119.600 -0.010 0.000 2.591 148 M HA 0.576 5.060 4.480 0.005 0.000 0.306 148 M C -2.746 173.547 176.300 -0.011 0.000 1.190 148 M CA -2.699 52.591 55.300 -0.017 0.000 0.889 148 M CB 1.201 33.782 32.600 -0.032 0.000 1.728 148 M HN 0.276 nan 8.290 nan 0.000 0.458 149 P HA 0.261 nan 4.420 nan 0.000 0.274 149 P C -0.465 176.826 177.300 -0.014 0.000 1.256 149 P CA -0.386 62.707 63.100 -0.010 0.000 0.795 149 P CB 0.423 32.116 31.700 -0.011 0.000 1.038 150 V N -0.731 119.177 119.914 -0.011 0.000 2.924 150 V HA 0.379 4.502 4.120 0.005 0.000 0.305 150 V C 1.687 177.768 176.094 -0.021 0.000 1.073 150 V CA 0.888 63.180 62.300 -0.014 0.000 1.098 150 V CB -0.841 30.978 31.823 -0.008 0.000 1.000 150 V HN 0.919 nan 8.190 nan 0.000 0.484 151 R N 0.110 120.593 120.500 -0.028 0.000 3.770 151 R HA -0.059 4.284 4.340 0.005 0.000 0.305 151 R C 0.099 176.376 176.300 -0.038 0.000 1.184 151 R CA 2.073 58.153 56.100 -0.034 0.000 0.823 151 R CB -3.005 27.279 30.300 -0.026 0.000 1.285 151 R HN 1.869 nan 8.270 nan 0.000 0.499 152 K N -0.669 119.706 120.400 -0.042 0.000 2.426 152 K HA 0.975 5.299 4.320 0.005 0.000 0.251 152 K C 0.443 177.006 176.600 -0.061 0.000 0.941 152 K CA 0.100 56.360 56.287 -0.046 0.000 0.808 152 K CB 1.374 33.852 32.500 -0.036 0.000 1.265 152 K HN 1.954 nan 8.250 nan 0.000 0.432 153 A N 0.437 123.217 122.820 -0.067 0.000 2.346 153 A HA 0.703 5.027 4.320 0.005 0.000 0.252 153 A C -0.066 177.464 177.584 -0.091 0.000 1.089 153 A CA 0.017 52.002 52.037 -0.086 0.000 0.797 153 A CB 0.296 19.247 19.000 -0.081 0.000 1.047 153 A HN 1.391 nan 8.150 nan 0.000 0.494 154 V N -0.793 119.049 119.914 -0.120 0.000 2.851 154 V HA 0.721 4.844 4.120 0.005 0.000 0.307 154 V C 0.203 176.202 176.094 -0.157 0.000 1.129 154 V CA 0.034 62.257 62.300 -0.129 0.000 0.932 154 V CB 1.098 32.828 31.823 -0.155 0.000 1.024 154 V HN 1.325 nan 8.190 nan 0.000 0.426 155 T N 4.433 118.912 114.554 -0.125 0.000 2.770 155 T HA 0.688 5.041 4.350 0.005 0.000 0.297 155 T C -0.453 174.176 174.700 -0.119 0.000 0.997 155 T CA -0.495 61.529 62.100 -0.127 0.000 0.949 155 T CB 0.301 69.128 68.868 -0.068 0.000 0.941 155 T HN 0.350 nan 8.240 nan 0.000 0.457 156 L N 3.911 125.017 121.223 -0.194 0.000 2.281 156 L HA 0.323 4.666 4.340 0.005 0.000 0.285 156 L C 0.599 177.523 176.870 0.090 0.000 1.074 156 L CA -0.816 53.971 54.840 -0.088 0.000 0.817 156 L CB 0.380 42.334 42.059 -0.174 0.000 1.168 156 L HN 0.684 nan 8.230 nan 0.000 0.434 157 N N 1.893 120.683 118.700 0.150 0.000 2.482 157 N HA 0.152 4.895 4.740 0.005 0.000 0.260 157 N C -0.486 175.220 175.510 0.326 0.000 1.236 157 N CA 0.092 53.267 53.050 0.209 0.000 0.938 157 N CB 1.421 39.983 38.487 0.125 0.000 1.128 157 N HN 0.624 nan 8.380 nan 0.000 0.448 158 c N 3.368 122.148 118.600 0.299 0.000 2.817 158 c HA 0.459 5.032 4.570 0.005 0.000 0.385 158 c C -1.237 172.976 174.090 0.205 0.000 1.050 158 c CA -0.686 55.766 56.329 0.205 0.000 1.245 158 c CB -0.614 41.957 42.510 0.102 0.000 1.706 158 c HN 0.590 nan 8.230 nan 0.000 0.488 159 L N 6.340 127.650 121.223 0.145 0.000 2.334 159 L HA 0.762 5.105 4.340 0.005 0.000 0.276 159 L C -0.634 176.318 176.870 0.137 0.000 1.014 159 L CA -0.616 54.290 54.840 0.111 0.000 0.815 159 L CB 1.568 43.644 42.059 0.028 0.000 1.268 159 L HN 0.775 nan 8.230 nan 0.000 0.428 160 Y N -0.870 119.415 120.300 -0.025 0.000 2.492 160 Y HA 0.818 5.371 4.550 0.005 0.000 0.346 160 Y C -0.415 175.419 175.900 -0.110 0.000 0.997 160 Y CA -1.037 57.015 58.100 -0.079 0.000 1.025 160 Y CB 1.056 39.451 38.460 -0.108 0.000 1.263 160 Y HN 0.587 nan 8.280 nan 0.000 0.454 161 E N 0.828 120.992 120.200 -0.059 0.000 2.204 161 E HA 0.743 5.097 4.350 0.005 0.000 0.276 161 E C -0.975 175.526 176.600 -0.165 0.000 0.974 161 E CA -0.441 55.874 56.400 -0.141 0.000 0.815 161 E CB 1.910 31.543 29.700 -0.112 0.000 1.119 161 E HN 0.877 nan 8.360 nan 0.000 0.393 162 T N -0.517 113.909 114.554 -0.214 0.000 2.977 162 T HA 0.529 4.882 4.350 0.005 0.000 0.345 162 T C 0.620 175.169 174.700 -0.253 0.000 1.562 162 T CA 0.522 62.395 62.100 -0.377 0.000 1.090 162 T CB 0.995 69.587 68.868 -0.460 0.000 1.383 162 T HN 0.927 nan 8.240 nan 0.000 0.484 163 S N 2.100 117.579 115.700 -0.368 0.000 2.524 163 S HA 0.263 4.736 4.470 0.005 0.000 0.216 163 S C 0.533 175.246 174.600 0.189 0.000 0.987 163 S CA -0.151 58.003 58.200 -0.076 0.000 0.909 163 S CB 0.059 63.211 63.200 -0.079 0.000 0.781 163 S HN 0.563 nan 8.310 nan 0.000 0.521 164 W N 0.093 121.505 121.300 0.186 0.000 2.202 164 W HA 0.309 4.972 4.660 0.004 0.000 0.332 164 W C 0.258 177.069 176.519 0.485 0.000 1.263 164 W CA -1.557 55.943 57.345 0.259 0.000 1.223 164 W CB -0.242 29.367 29.460 0.248 0.000 1.128 164 W HN 0.328 nan 8.180 nan 0.000 0.573 165 W N 0.892 122.420 121.300 0.381 0.000 2.467 165 W HA -0.027 4.634 4.660 0.002 0.000 0.275 165 W C 0.667 177.324 176.519 0.231 0.000 1.239 165 W CA 0.620 58.116 57.345 0.252 0.000 1.266 165 W CB -0.695 28.846 29.460 0.134 0.000 1.112 165 W HN 0.130 nan 8.180 nan 0.000 0.576 166 S N -0.542 115.453 115.700 0.492 0.000 2.543 166 S HA 0.687 5.160 4.470 0.005 0.000 0.271 166 S C -1.153 173.520 174.600 0.123 0.000 1.148 166 S CA -0.778 57.476 58.200 0.089 0.000 0.914 166 S CB 1.821 65.039 63.200 0.029 0.000 1.096 166 S HN 0.214 nan 8.310 nan 0.000 0.471 167 Y N -1.341 118.885 120.300 -0.124 0.000 2.814 167 Y HA 0.748 5.301 4.550 0.005 0.000 0.348 167 Y C -2.212 173.430 175.900 -0.430 0.000 1.245 167 Y CA -1.720 56.334 58.100 -0.076 0.000 1.086 167 Y CB 0.347 38.971 38.460 0.274 0.000 1.373 167 Y HN 0.652 nan 8.280 nan 0.000 0.451 168 Y N 1.275 121.647 120.300 0.120 0.000 2.536 168 Y HA 0.730 5.284 4.550 0.006 0.000 0.347 168 Y C -0.524 175.217 175.900 -0.265 0.000 1.000 168 Y CA -1.273 56.695 58.100 -0.221 0.000 1.051 168 Y CB 2.094 40.308 38.460 -0.410 0.000 1.259 168 Y HN 0.386 nan 8.280 nan 0.000 0.468 169 I N 3.190 123.535 120.570 -0.374 0.000 2.433 169 I HA 0.332 4.505 4.170 0.005 0.000 0.292 169 I C -1.195 174.599 176.117 -0.538 0.000 1.001 169 I CA -0.888 60.187 61.300 -0.375 0.000 1.119 169 I CB 1.118 38.908 38.000 -0.350 0.000 1.289 169 I HN 0.473 nan 8.210 nan 0.000 0.438 170 F N 4.273 124.156 119.950 -0.113 0.000 2.507 170 F HA 0.391 4.921 4.527 0.005 0.000 0.325 170 F C -0.450 175.230 175.800 -0.200 0.000 1.116 170 F CA -0.648 57.305 58.000 -0.079 0.000 0.930 170 F CB 1.512 40.547 39.000 0.060 0.000 1.146 170 F HN 0.341 nan 8.300 nan 0.000 0.447 171 W N 3.169 124.372 121.300 -0.160 0.000 2.433 171 W HA 0.587 5.251 4.660 0.006 0.000 0.315 171 W C -1.107 175.188 176.519 -0.373 0.000 1.087 171 W CA -0.517 56.733 57.345 -0.158 0.000 1.205 171 W CB 1.132 30.476 29.460 -0.193 0.000 1.288 171 W HN 0.384 nan 8.180 nan 0.000 0.504 172 Y N 1.674 122.111 120.300 0.227 0.000 2.562 172 Y HA 0.373 4.926 4.550 0.005 0.000 0.343 172 Y C 0.007 175.975 175.900 0.114 0.000 1.025 172 Y CA -1.494 56.651 58.100 0.076 0.000 1.082 172 Y CB 1.933 40.372 38.460 -0.034 0.000 1.264 172 Y HN 0.126 nan 8.280 nan 0.000 0.478 173 K N 3.102 123.561 120.400 0.099 0.000 2.293 173 K HA 0.301 4.625 4.320 0.005 0.000 0.267 173 K C -0.709 175.847 176.600 -0.073 0.000 1.010 173 K CA -0.735 55.443 56.287 -0.183 0.000 0.875 173 K CB 0.863 33.206 32.500 -0.261 0.000 1.106 173 K HN 0.714 nan 8.250 nan 0.000 0.450 174 R N 6.715 127.211 120.500 -0.007 0.000 2.210 174 R HA 0.188 4.531 4.340 0.005 0.000 0.338 174 R C -0.628 175.684 176.300 0.020 0.000 1.062 174 R CA -0.336 55.796 56.100 0.054 0.000 0.902 174 R CB 0.156 30.608 30.300 0.253 0.000 1.050 174 R HN 0.603 nan 8.270 nan 0.000 0.461 175 L N 6.805 128.042 121.223 0.024 0.000 2.453 175 L HA 0.233 4.577 4.340 0.005 0.000 0.261 175 L C -1.278 175.626 176.870 0.057 0.000 1.179 175 L CA -1.850 53.009 54.840 0.031 0.000 0.813 175 L CB 0.600 42.683 42.059 0.039 0.000 1.110 175 L HN 0.467 nan 8.230 nan 0.000 0.466 176 P HA -0.148 nan 4.420 nan 0.000 0.218 176 P C 1.255 178.584 177.300 0.048 0.000 1.148 176 P CA 1.601 64.731 63.100 0.049 0.000 0.822 176 P CB 0.153 31.878 31.700 0.041 0.000 0.784 177 S N -0.462 115.268 115.700 0.049 0.000 2.595 177 S HA -0.072 4.401 4.470 0.005 0.000 0.235 177 S C 0.917 175.554 174.600 0.062 0.000 0.974 177 S CA 0.733 58.963 58.200 0.049 0.000 0.942 177 S CB -0.805 62.425 63.200 0.050 0.000 0.766 177 S HN -0.012 nan 8.310 nan 0.000 0.536 178 K N -1.450 119.000 120.400 0.084 0.000 3.291 178 K HA -0.129 4.194 4.320 0.005 0.000 0.290 178 K C -0.092 176.643 176.600 0.226 0.000 1.235 178 K CA 1.030 57.396 56.287 0.132 0.000 0.848 178 K CB -2.661 29.874 32.500 0.058 0.000 1.295 178 K HN 0.903 nan 8.250 nan 0.000 0.497 179 E N 1.259 121.558 120.200 0.165 0.000 2.109 179 E HA 0.485 4.839 4.350 0.005 0.000 0.278 179 E C 0.359 176.992 176.600 0.055 0.000 0.954 179 E CA -0.577 55.930 56.400 0.178 0.000 0.779 179 E CB 0.627 30.401 29.700 0.122 0.000 1.093 179 E HN 0.134 nan 8.360 nan 0.000 0.401 180 M N 3.147 122.683 119.600 -0.107 0.000 2.350 180 M HA 0.200 4.683 4.480 0.005 0.000 0.338 180 M C -0.646 175.622 176.300 -0.052 0.000 1.559 180 M CA -0.440 54.668 55.300 -0.320 0.000 1.217 180 M CB -0.701 31.259 32.600 -1.067 0.000 1.808 180 M HN 0.449 nan 8.290 nan 0.000 0.458 181 I N 4.239 124.853 120.570 0.073 0.000 2.428 181 I HA 0.324 4.497 4.170 0.005 0.000 0.296 181 I C -0.113 176.142 176.117 0.231 0.000 0.985 181 I CA -1.258 60.133 61.300 0.152 0.000 1.260 181 I CB 0.421 38.464 38.000 0.072 0.000 1.389 181 I HN 0.456 nan 8.210 nan 0.000 0.484 182 F N 5.843 125.814 119.950 0.035 0.000 2.375 182 F HA 0.454 4.984 4.527 0.005 0.000 0.333 182 F C 0.094 175.740 175.800 -0.256 0.000 1.104 182 F CA 0.044 57.845 58.000 -0.331 0.000 1.149 182 F CB 0.874 39.720 39.000 -0.257 0.000 1.190 182 F HN 0.384 nan 8.300 nan 0.000 0.533 183 L N 4.099 124.417 121.223 -1.510 0.000 2.738 183 L HA 0.409 4.752 4.340 0.005 0.000 0.175 183 L C -0.532 175.557 176.870 -1.302 0.000 1.125 183 L CA 0.176 54.315 54.840 -1.168 0.000 0.857 183 L CB 0.188 41.641 42.059 -1.010 0.000 1.300 183 L HN 0.465 nan 8.230 nan 0.000 0.499 184 I N -1.193 118.632 120.570 -1.241 0.000 3.102 184 I HA 0.519 4.692 4.170 0.005 0.000 0.310 184 I C -0.871 175.085 176.117 -0.268 0.000 1.246 184 I CA -0.814 60.172 61.300 -0.525 0.000 0.979 184 I CB 2.090 39.962 38.000 -0.213 0.000 1.267 184 I HN 0.190 nan 8.210 nan 0.000 0.451 185 R N 1.652 122.144 120.500 -0.015 0.000 2.575 185 R HA 0.687 5.030 4.340 0.005 0.000 0.293 185 R C -1.245 174.956 176.300 -0.165 0.000 0.983 185 R CA -0.486 55.510 56.100 -0.174 0.000 0.887 185 R CB 2.005 32.084 30.300 -0.370 0.000 1.184 185 R HN 0.833 nan 8.270 nan 0.000 0.445 186 Q N 2.386 122.026 119.800 -0.265 0.000 2.331 186 Q HA 0.505 4.848 4.340 0.005 0.000 0.267 186 Q C -0.949 174.807 176.000 -0.406 0.000 1.006 186 Q CA -0.495 55.129 55.803 -0.297 0.000 0.818 186 Q CB 2.089 30.597 28.738 -0.383 0.000 1.276 186 Q HN 0.794 nan 8.270 nan 0.000 0.450 187 G N 1.453 110.063 108.800 -0.317 0.000 2.395 187 G HA2 0.294 4.257 3.960 0.005 0.000 0.283 187 G HA3 0.294 4.257 3.960 0.005 0.000 0.283 187 G C 0.702 175.237 174.900 -0.608 0.000 1.178 187 G CA -0.050 44.784 45.100 -0.443 0.000 0.837 187 G HN 0.886 nan 8.290 nan 0.000 0.518 188 S N 0.311 115.538 115.700 -0.787 0.000 2.493 188 S HA -0.092 4.382 4.470 0.005 0.000 0.243 188 S C 0.891 175.417 174.600 -0.124 0.000 0.991 188 S CA 1.619 59.476 58.200 -0.571 0.000 0.957 188 S CB 0.115 62.656 63.200 -1.100 0.000 0.756 188 S HN 0.550 nan 8.310 nan 0.000 0.521 189 D N 0.405 120.701 120.400 -0.173 0.000 2.520 189 D HA 0.200 4.843 4.640 0.005 0.000 0.223 189 D C -0.105 176.196 176.300 0.003 0.000 1.186 189 D CA -0.029 53.943 54.000 -0.048 0.000 0.821 189 D CB 0.573 41.321 40.800 -0.086 0.000 1.072 189 D HN 0.609 nan 8.370 nan 0.000 0.518 190 E N 0.902 121.097 120.200 -0.009 0.000 2.312 190 E HA 0.434 4.788 4.350 0.005 0.000 0.259 190 E C 0.739 177.396 176.600 0.095 0.000 1.122 190 E CA -0.300 56.117 56.400 0.029 0.000 0.922 190 E CB 0.676 30.380 29.700 0.007 0.000 1.109 190 E HN 0.074 nan 8.360 nan 0.000 0.442 191 Q N 1.199 121.049 119.800 0.083 0.000 2.526 191 Q HA 0.080 4.423 4.340 0.005 0.000 0.207 191 Q C -0.048 176.020 176.000 0.113 0.000 1.078 191 Q CA -0.288 55.575 55.803 0.100 0.000 1.041 191 Q CB -0.197 28.582 28.738 0.067 0.000 1.228 191 Q HN 0.468 nan 8.270 nan 0.000 0.603 192 N N 0.460 119.231 118.700 0.118 0.000 2.454 192 N HA 0.442 5.185 4.740 0.005 0.000 0.260 192 N C -0.400 175.157 175.510 0.078 0.000 1.218 192 N CA 0.709 53.829 53.050 0.118 0.000 0.904 192 N CB 0.992 39.544 38.487 0.108 0.000 1.065 192 N HN 0.911 nan 8.380 nan 0.000 0.462 193 A N 1.573 124.431 122.820 0.064 0.000 2.524 193 A HA 0.474 4.797 4.320 0.005 0.000 0.250 193 A C 0.586 178.208 177.584 0.062 0.000 1.078 193 A CA -0.039 52.035 52.037 0.062 0.000 0.761 193 A CB -0.448 18.578 19.000 0.045 0.000 1.012 193 A HN 0.710 nan 8.150 nan 0.000 0.500 194 K N 0.713 121.155 120.400 0.070 0.000 2.471 194 K HA 0.797 5.121 4.320 0.005 0.000 0.252 194 K C -0.543 176.109 176.600 0.087 0.000 0.938 194 K CA 0.201 56.526 56.287 0.063 0.000 0.796 194 K CB 1.418 33.943 32.500 0.042 0.000 1.161 194 K HN 2.224 nan 8.250 nan 0.000 0.425 195 S N 0.560 116.325 115.700 0.110 0.000 2.668 195 S HA 0.753 5.227 4.470 0.005 0.000 0.277 195 S C 0.933 175.618 174.600 0.140 0.000 1.170 195 S CA 0.304 58.583 58.200 0.131 0.000 0.994 195 S CB 0.604 63.904 63.200 0.168 0.000 1.051 195 S HN 2.300 nan 8.310 nan 0.000 0.484 196 G N 2.872 111.716 108.800 0.072 0.000 2.665 196 G HA2 -0.307 3.656 3.960 0.005 0.000 0.326 196 G HA3 -0.307 3.656 3.960 0.005 0.000 0.326 196 G C 0.799 175.639 174.900 -0.099 0.000 1.231 196 G CA 0.941 46.045 45.100 0.006 0.000 0.992 196 G HN 0.960 nan 8.290 nan 0.000 0.549 197 R N 0.030 120.352 120.500 -0.298 0.000 2.334 197 R HA 0.251 4.594 4.340 0.005 0.000 0.220 197 R C -0.169 175.807 176.300 -0.541 0.000 0.917 197 R CA 0.096 55.931 56.100 -0.440 0.000 1.073 197 R CB 0.169 30.135 30.300 -0.557 0.000 1.056 197 R HN 0.432 nan 8.270 nan 0.000 0.506 198 Y N 0.465 120.721 120.300 -0.075 0.000 2.361 198 Y HA 0.529 5.082 4.550 0.005 0.000 0.332 198 Y C 0.617 176.458 175.900 -0.097 0.000 1.101 198 Y CA -0.677 57.354 58.100 -0.116 0.000 1.137 198 Y CB 1.743 40.124 38.460 -0.130 0.000 1.207 198 Y HN -0.046 nan 8.280 nan 0.000 0.463 199 S N 1.322 117.042 115.700 0.033 0.000 2.614 199 S HA 0.679 5.152 4.470 0.005 0.000 0.275 199 S C -1.461 173.120 174.600 -0.032 0.000 1.161 199 S CA -0.729 57.469 58.200 -0.003 0.000 0.969 199 S CB 0.826 64.010 63.200 -0.026 0.000 1.059 199 S HN 0.339 nan 8.310 nan 0.000 0.482 200 V N 3.054 122.977 119.914 0.016 0.000 2.398 200 V HA 0.467 4.590 4.120 0.005 0.000 0.286 200 V C 0.039 176.197 176.094 0.107 0.000 1.026 200 V CA -0.864 61.472 62.300 0.061 0.000 0.868 200 V CB 1.206 33.085 31.823 0.093 0.000 0.982 200 V HN 0.877 nan 8.190 nan 0.000 0.443 201 N N 4.047 122.823 118.700 0.126 0.000 2.500 201 N HA 0.297 5.041 4.740 0.005 0.000 0.236 201 N C -1.057 174.603 175.510 0.250 0.000 1.022 201 N CA -0.360 52.778 53.050 0.147 0.000 0.935 201 N CB 0.449 38.991 38.487 0.091 0.000 1.147 201 N HN 0.471 nan 8.380 nan 0.000 0.512 202 F N 3.466 123.460 119.950 0.074 0.000 2.404 202 F HA 0.449 4.979 4.527 0.005 0.000 0.345 202 F C -0.280 175.573 175.800 0.087 0.000 1.110 202 F CA -0.892 57.167 58.000 0.097 0.000 1.130 202 F CB 0.793 39.838 39.000 0.075 0.000 1.129 202 F HN 0.371 nan 8.300 nan 0.000 0.500 203 K N 6.829 127.114 120.400 -0.193 0.000 2.827 203 K HA 0.110 4.434 4.320 0.005 0.000 0.186 203 K C 0.792 177.169 176.600 -0.372 0.000 1.093 203 K CA -0.383 55.732 56.287 -0.286 0.000 0.993 203 K CB 1.481 33.943 32.500 -0.064 0.000 1.199 203 K HN 0.687 nan 8.250 nan 0.000 0.598 204 K N 1.558 121.484 120.400 -0.790 0.000 2.020 204 K HA -0.237 4.086 4.320 0.005 0.000 0.212 204 K C 1.914 178.424 176.600 -0.150 0.000 1.050 204 K CA 2.008 58.055 56.287 -0.400 0.000 0.929 204 K CB -0.010 32.235 32.500 -0.425 0.000 0.714 204 K HN 0.532 nan 8.250 nan 0.000 0.443 205 A N 0.504 123.223 122.820 -0.169 0.000 1.927 205 A HA -0.171 4.152 4.320 0.005 0.000 0.220 205 A C 2.012 179.529 177.584 -0.112 0.000 1.185 205 A CA 2.237 54.206 52.037 -0.114 0.000 0.639 205 A CB -0.563 18.375 19.000 -0.105 0.000 0.820 205 A HN 0.480 nan 8.150 nan 0.000 0.451 206 A N -2.156 120.591 122.820 -0.122 0.000 2.465 206 A HA 0.467 4.790 4.320 0.005 0.000 0.255 206 A C 0.729 178.202 177.584 -0.184 0.000 1.274 206 A CA 0.319 52.282 52.037 -0.123 0.000 0.920 206 A CB -0.285 18.666 19.000 -0.082 0.000 1.033 206 A HN 0.400 nan 8.150 nan 0.000 0.516 207 K N 0.589 120.850 120.400 -0.231 0.000 3.490 207 K HA -0.167 4.156 4.320 0.005 0.000 0.273 207 K C -0.087 176.339 176.600 -0.291 0.000 0.916 207 K CA 0.831 56.766 56.287 -0.587 0.000 0.718 207 K CB -1.477 30.333 32.500 -1.150 0.000 1.477 207 K HN 0.764 nan 8.250 nan 0.000 0.452 208 S N -0.903 114.890 115.700 0.155 0.000 2.538 208 S HA 0.651 5.125 4.470 0.005 0.000 0.288 208 S C -0.151 174.710 174.600 0.435 0.000 1.108 208 S CA -0.728 57.625 58.200 0.256 0.000 0.971 208 S CB 2.263 65.533 63.200 0.117 0.000 1.041 208 S HN 0.083 nan 8.310 nan 0.000 0.483 209 V N 2.154 122.331 119.914 0.439 0.000 2.792 209 V HA 0.526 4.649 4.120 0.005 0.000 0.360 209 V C 0.802 177.187 176.094 0.486 0.000 1.306 209 V CA -0.270 62.304 62.300 0.456 0.000 1.245 209 V CB -0.227 31.816 31.823 0.367 0.000 1.382 209 V HN 1.098 nan 8.190 nan 0.000 0.636 210 A N 1.404 124.435 122.820 0.351 0.000 2.546 210 A HA 0.475 4.799 4.320 0.005 0.000 0.243 210 A C -0.298 177.330 177.584 0.073 0.000 1.063 210 A CA 0.149 52.353 52.037 0.278 0.000 0.757 210 A CB 0.267 19.352 19.000 0.140 0.000 0.991 210 A HN 0.655 nan 8.150 nan 0.000 0.503 211 L N 3.686 124.726 121.223 -0.305 0.000 2.305 211 L HA 0.557 4.900 4.340 0.005 0.000 0.281 211 L C 0.561 177.164 176.870 -0.444 0.000 1.085 211 L CA 0.476 54.894 54.840 -0.702 0.000 0.813 211 L CB 1.097 42.036 42.059 -1.867 0.000 1.157 211 L HN 0.711 nan 8.230 nan 0.000 0.436 212 T N 2.722 117.115 114.554 -0.268 0.000 2.779 212 T HA 0.767 5.120 4.350 0.005 0.000 0.280 212 T C 0.008 174.595 174.700 -0.188 0.000 0.987 212 T CA -0.171 61.807 62.100 -0.204 0.000 0.966 212 T CB 0.842 69.635 68.868 -0.125 0.000 0.933 212 T HN 0.762 nan 8.240 nan 0.000 0.442 213 I N 1.442 121.883 120.570 -0.214 0.000 2.359 213 I HA 0.772 4.945 4.170 0.005 0.000 0.294 213 I C 1.150 177.142 176.117 -0.208 0.000 0.987 213 I CA -0.935 60.223 61.300 -0.237 0.000 1.225 213 I CB 0.943 38.815 38.000 -0.214 0.000 1.366 213 I HN 0.933 nan 8.210 nan 0.000 0.466 214 S N 3.118 118.682 115.700 -0.225 0.000 2.327 214 S HA 0.307 4.780 4.470 0.005 0.000 0.213 214 S C 1.616 176.140 174.600 -0.126 0.000 1.032 214 S CA 1.382 59.487 58.200 -0.159 0.000 0.960 214 S CB 0.001 63.107 63.200 -0.157 0.000 0.900 214 S HN 1.637 nan 8.310 nan 0.000 0.469 215 A N 1.561 124.302 122.820 -0.132 0.000 3.290 215 A HA 0.687 5.010 4.320 0.005 0.000 0.297 215 A C 0.173 177.708 177.584 -0.081 0.000 1.285 215 A CA -0.387 51.594 52.037 -0.092 0.000 1.060 215 A CB -0.928 18.023 19.000 -0.082 0.000 1.114 215 A HN 0.742 nan 8.150 nan 0.000 0.601 216 L N 1.469 122.643 121.223 -0.082 0.000 2.720 216 L HA 0.320 4.663 4.340 0.005 0.000 0.289 216 L C 0.572 177.422 176.870 -0.033 0.000 1.232 216 L CA 1.237 56.040 54.840 -0.062 0.000 0.915 216 L CB -1.155 40.869 42.059 -0.059 0.000 1.184 216 L HN 0.914 nan 8.230 nan 0.000 0.491 217 Q N 2.238 122.029 119.800 -0.014 0.000 2.399 217 Q HA 0.690 5.033 4.340 0.005 0.000 0.276 217 Q C 0.652 176.665 176.000 0.022 0.000 1.098 217 Q CA -0.280 55.523 55.803 0.000 0.000 0.827 217 Q CB 1.448 30.184 28.738 -0.002 0.000 1.386 217 Q HN 0.457 nan 8.270 nan 0.000 0.443 218 L N 0.645 121.880 121.223 0.021 0.000 2.030 218 L HA -0.314 4.029 4.340 0.005 0.000 0.222 218 L C 2.932 179.829 176.870 0.046 0.000 1.082 218 L CA 2.945 57.803 54.840 0.030 0.000 0.785 218 L CB -2.468 39.605 42.059 0.024 0.000 0.895 218 L HN 1.008 nan 8.230 nan 0.000 0.439 219 E N -1.241 118.987 120.200 0.047 0.000 2.333 219 E HA -0.268 4.085 4.350 0.005 0.000 0.198 219 E C 1.622 178.276 176.600 0.090 0.000 1.007 219 E CA 1.219 57.655 56.400 0.060 0.000 0.845 219 E CB -0.748 28.984 29.700 0.054 0.000 0.766 219 E HN 0.776 nan 8.360 nan 0.000 0.507 220 D N 0.007 120.471 120.400 0.107 0.000 2.378 220 D HA 0.012 4.655 4.640 0.005 0.000 0.227 220 D C 0.590 177.031 176.300 0.235 0.000 1.012 220 D CA 0.592 54.706 54.000 0.190 0.000 0.905 220 D CB -0.139 40.751 40.800 0.150 0.000 0.895 220 D HN 0.296 nan 8.370 nan 0.000 0.532 221 S N 0.121 115.908 115.700 0.145 0.000 2.519 221 S HA 0.424 4.897 4.470 0.005 0.000 0.320 221 S C -0.094 174.586 174.600 0.133 0.000 1.179 221 S CA -0.305 57.978 58.200 0.139 0.000 1.173 221 S CB -0.330 62.920 63.200 0.084 0.000 1.224 221 S HN 0.263 nan 8.310 nan 0.000 0.542 222 A N 4.585 127.524 122.820 0.197 0.000 2.594 222 A HA 0.764 5.088 4.320 0.005 0.000 0.307 222 A C -1.240 176.384 177.584 0.068 0.000 1.203 222 A CA -0.931 51.130 52.037 0.039 0.000 0.644 222 A CB 0.936 19.809 19.000 -0.212 0.000 1.349 222 A HN 0.615 nan 8.150 nan 0.000 0.510 223 K N 0.247 120.604 120.400 -0.071 0.000 2.358 223 K HA 0.627 4.950 4.320 0.005 0.000 0.260 223 K C -2.157 174.362 176.600 -0.135 0.000 0.956 223 K CA -0.185 56.101 56.287 -0.001 0.000 0.834 223 K CB 0.911 33.437 32.500 0.043 0.000 1.102 223 K HN 0.553 nan 8.250 nan 0.000 0.431 224 Y N 3.887 124.152 120.300 -0.057 0.000 2.331 224 Y HA 0.368 4.921 4.550 0.005 0.000 0.338 224 Y C -0.527 175.407 175.900 0.057 0.000 0.976 224 Y CA -0.791 57.384 58.100 0.125 0.000 1.137 224 Y CB 0.876 39.454 38.460 0.196 0.000 1.172 224 Y HN 0.383 nan 8.280 nan 0.000 0.478 225 F N 2.271 122.447 119.950 0.376 0.000 2.422 225 F HA 0.530 5.060 4.527 0.005 0.000 0.333 225 F C 0.053 175.878 175.800 0.042 0.000 1.095 225 F CA -0.856 57.282 58.000 0.229 0.000 1.038 225 F CB 1.198 40.321 39.000 0.205 0.000 1.156 225 F HN 0.418 nan 8.300 nan 0.000 0.483 226 c N 3.246 121.740 118.600 -0.177 0.000 2.379 226 c HA 0.942 5.515 4.570 0.005 0.000 0.323 226 c C -0.553 173.281 174.090 -0.427 0.000 1.262 226 c CA -0.261 55.567 56.329 -0.835 0.000 1.581 226 c CB -0.481 41.256 42.510 -1.288 0.000 2.221 226 c HN 0.947 nan 8.230 nan 0.000 0.497 227 A N 5.415 127.984 122.820 -0.418 0.000 2.449 227 A HA 0.771 5.094 4.320 0.005 0.000 0.302 227 A C -1.442 176.048 177.584 -0.157 0.000 1.048 227 A CA -0.532 51.254 52.037 -0.419 0.000 0.708 227 A CB 1.292 19.838 19.000 -0.756 0.000 1.274 227 A HN 1.108 nan 8.150 nan 0.000 0.410 228 L N 1.545 122.717 121.223 -0.086 0.000 2.322 228 L HA 0.880 5.224 4.340 0.005 0.000 0.279 228 L C 0.339 177.393 176.870 0.307 0.000 1.036 228 L CA 0.264 55.150 54.840 0.078 0.000 0.807 228 L CB 1.690 43.754 42.059 0.008 0.000 1.226 228 L HN 0.963 nan 8.230 nan 0.000 0.433 229 G N 2.630 111.719 108.800 0.482 0.000 2.619 229 G HA2 0.391 4.354 3.960 0.005 0.000 0.296 229 G HA3 0.391 4.354 3.960 0.005 0.000 0.296 229 G C -0.324 174.824 174.900 0.413 0.000 1.334 229 G CA -0.065 45.345 45.100 0.517 0.000 0.934 229 G HN 0.724 nan 8.290 nan 0.000 0.476 230 E N -0.249 119.919 120.200 -0.053 0.000 2.038 230 E HA 0.197 4.551 4.350 0.005 0.000 0.190 230 E C 0.781 177.281 176.600 -0.167 0.000 0.967 230 E CA 0.638 56.709 56.400 -0.547 0.000 0.816 230 E CB 0.394 29.141 29.700 -1.588 0.000 0.784 230 E HN 0.399 nan 8.360 nan 0.000 0.456 231 S N -0.601 114.979 115.700 -0.200 0.000 2.751 231 S HA 0.480 4.953 4.470 0.005 0.000 0.310 231 S C -0.596 173.796 174.600 -0.348 0.000 1.128 231 S CA -0.777 57.324 58.200 -0.164 0.000 0.931 231 S CB 1.266 64.319 63.200 -0.246 0.000 1.177 231 S HN 0.228 nan 8.310 nan 0.000 0.530 232 L N 2.597 123.537 121.223 -0.471 0.000 2.407 232 L HA 0.457 4.801 4.340 0.005 0.000 0.261 232 L C 0.032 176.249 176.870 -1.088 0.000 1.108 232 L CA -0.255 54.102 54.840 -0.804 0.000 0.995 232 L CB -0.068 41.610 42.059 -0.635 0.000 1.349 232 L HN 0.750 nan 8.230 nan 0.000 0.423 233 T N -2.287 111.666 114.554 -1.002 0.000 2.894 233 T HA 0.319 4.672 4.350 0.005 0.000 0.309 233 T C 1.135 175.566 174.700 -0.449 0.000 1.208 233 T CA -0.952 60.689 62.100 -0.764 0.000 1.016 233 T CB 1.808 70.384 68.868 -0.487 0.000 1.192 233 T HN 0.605 nan 8.240 nan 0.000 0.491 234 R N 1.615 121.947 120.500 -0.280 0.000 2.153 234 R HA -0.137 4.206 4.340 0.005 0.000 0.252 234 R C 1.917 178.188 176.300 -0.048 0.000 1.158 234 R CA 1.910 57.861 56.100 -0.249 0.000 0.975 234 R CB -1.167 28.531 30.300 -1.004 0.000 0.871 234 R HN 0.645 nan 8.270 nan 0.000 0.450 235 A N 1.071 123.800 122.820 -0.153 0.000 2.275 235 A HA 0.144 4.467 4.320 0.005 0.000 0.212 235 A C 0.494 178.061 177.584 -0.030 0.000 1.201 235 A CA 0.468 52.392 52.037 -0.188 0.000 0.843 235 A CB -0.512 18.362 19.000 -0.210 0.000 0.873 235 A HN 0.595 nan 8.150 nan 0.000 0.492 236 D N 1.057 121.490 120.400 0.056 0.000 2.351 236 D HA 0.435 5.078 4.640 0.005 0.000 0.251 236 D C 0.201 176.750 176.300 0.416 0.000 1.137 236 D CA 0.214 54.280 54.000 0.111 0.000 0.879 236 D CB 0.237 40.972 40.800 -0.108 0.000 1.181 236 D HN 0.704 nan 8.370 nan 0.000 0.448 237 K N 0.378 120.971 120.400 0.323 0.000 2.148 237 K HA 0.730 5.053 4.320 0.005 0.000 0.239 237 K C -0.749 176.071 176.600 0.368 0.000 1.018 237 K CA -0.781 55.727 56.287 0.369 0.000 0.923 237 K CB 1.335 34.011 32.500 0.294 0.000 1.117 237 K HN 0.430 nan 8.250 nan 0.000 0.477 238 L N 1.886 123.341 121.223 0.387 0.000 2.322 238 L HA 0.466 4.809 4.340 0.005 0.000 0.281 238 L C -0.630 176.389 176.870 0.248 0.000 1.014 238 L CA -1.048 53.918 54.840 0.210 0.000 0.815 238 L CB 1.578 43.576 42.059 -0.100 0.000 1.247 238 L HN 0.609 nan 8.230 nan 0.000 0.421 239 I N 2.706 123.344 120.570 0.113 0.000 2.339 239 I HA 0.341 4.515 4.170 0.005 0.000 0.290 239 I C -0.644 175.469 176.117 -0.007 0.000 0.994 239 I CA -0.123 61.269 61.300 0.153 0.000 1.191 239 I CB 1.231 39.318 38.000 0.144 0.000 1.343 239 I HN 0.305 nan 8.210 nan 0.000 0.458 240 F N 3.322 123.315 119.950 0.073 0.000 2.470 240 F HA 0.640 5.170 4.527 0.006 0.000 0.329 240 F C 1.061 176.901 175.800 0.066 0.000 1.072 240 F CA -0.337 57.685 58.000 0.037 0.000 0.989 240 F CB 1.631 40.608 39.000 -0.039 0.000 1.193 240 F HN 0.406 nan 8.300 nan 0.000 0.481 241 G N 1.203 110.159 108.800 0.261 0.000 2.580 241 G HA2 0.250 4.213 3.960 0.005 0.000 0.278 241 G HA3 0.250 4.213 3.960 0.005 0.000 0.278 241 G C 0.215 175.314 174.900 0.332 0.000 1.212 241 G CA -0.596 44.628 45.100 0.206 0.000 0.939 241 G HN 0.718 nan 8.290 nan 0.000 0.513 242 K N -0.240 120.290 120.400 0.217 0.000 2.486 242 K HA 0.284 4.608 4.320 0.005 0.000 0.194 242 K C 1.268 177.890 176.600 0.037 0.000 1.033 242 K CA 0.710 57.146 56.287 0.248 0.000 1.004 242 K CB 0.003 32.601 32.500 0.162 0.000 0.798 242 K HN 0.981 nan 8.250 nan 0.000 0.495 243 G N 0.394 109.083 108.800 -0.184 0.000 2.756 243 G HA2 -0.191 3.773 3.960 0.005 0.000 0.678 243 G HA3 -0.191 3.773 3.960 0.005 0.000 0.678 243 G C -0.700 174.039 174.900 -0.270 0.000 1.349 243 G CA -0.719 43.992 45.100 -0.649 0.000 0.847 243 G HN 0.039 nan 8.290 nan 0.000 0.548 244 T N 0.356 114.804 114.554 -0.176 0.000 3.170 244 T HA 0.484 4.838 4.350 0.005 0.000 0.315 244 T C 0.208 174.950 174.700 0.070 0.000 0.967 244 T CA -0.685 61.411 62.100 -0.006 0.000 1.024 244 T CB 1.507 70.413 68.868 0.063 0.000 1.018 244 T HN 0.786 nan 8.240 nan 0.000 0.449 245 R N 2.394 122.927 120.500 0.054 0.000 2.502 245 R HA 0.369 4.712 4.340 0.005 0.000 0.292 245 R C -0.514 175.854 176.300 0.112 0.000 0.998 245 R CA 0.180 56.338 56.100 0.098 0.000 1.056 245 R CB 0.141 30.479 30.300 0.064 0.000 0.939 245 R HN 0.422 nan 8.270 nan 0.000 0.411 246 V N 3.430 123.452 119.914 0.180 0.000 2.581 246 V HA 0.433 4.557 4.120 0.005 0.000 0.303 246 V C -0.370 175.793 176.094 0.114 0.000 1.041 246 V CA -0.707 61.662 62.300 0.116 0.000 0.907 246 V CB 2.256 34.131 31.823 0.087 0.000 0.994 246 V HN 0.863 nan 8.190 nan 0.000 0.442 247 T N 2.414 117.006 114.554 0.063 0.000 3.008 247 T HA 0.398 4.751 4.350 0.005 0.000 0.328 247 T C -0.449 174.273 174.700 0.035 0.000 1.020 247 T CA -0.439 61.694 62.100 0.055 0.000 1.043 247 T CB 1.164 70.058 68.868 0.042 0.000 1.010 247 T HN 0.341 nan 8.240 nan 0.000 0.466 248 V N 3.853 123.790 119.914 0.039 0.000 2.572 248 V HA 0.243 4.366 4.120 0.005 0.000 0.291 248 V C 0.436 176.541 176.094 0.019 0.000 1.039 248 V CA -0.245 62.068 62.300 0.022 0.000 1.055 248 V CB 0.479 32.316 31.823 0.023 0.000 0.969 248 V HN 0.732 nan 8.190 nan 0.000 0.482 249 E N 6.257 126.463 120.200 0.010 0.000 2.207 249 E HA 0.497 4.851 4.350 0.005 0.000 0.270 249 E C -2.484 174.119 176.600 0.005 0.000 0.927 249 E CA -1.830 54.575 56.400 0.009 0.000 0.799 249 E CB 2.406 32.111 29.700 0.007 0.000 1.172 249 E HN 0.420 nan 8.360 nan 0.000 0.404 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.102 63.100 0.003 0.000 0.800 250 P CB 0.000 31.703 31.700 0.005 0.000 0.726