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 2him_1_D DATA FIRST_RESID -5 DATA SEQUENCE VPRGSHMQKK SIYVAYTGGT IGMQRXXXXX IPVSGHLQRQ LALMPEFHRP DATA SEQUENCE EMPDFTIHEY TPLMDSSDMT PEDWQHIAED IKAHYDDYDG FVILHGTDTM DATA SEQUENCE AYTASALSFM LENLGKPVIV TGSQIPLAEL RSDGQINLLN ALYVAANYPI DATA SEQUENCE NEVTLFFNNR LYRGNRTAKA HADGFDAFAS PNLPPLLEAG IHIRRLNTPP DATA SEQUENCE APHGEGELIV HPITPQPIGV VTIYPGISAD VVRNFLRQPV KALILRSYGV DATA SEQUENCE GNAPQNKAFL QELQEASDRG IVVVNLTQCM SGKVNMXXXX XXXALAHAGV DATA SEQUENCE IGGADMTVEA TLTKLHYLLS QELDTETIRK AMSQNLRGEL TPD 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 -5 V HA 0.000 nan 4.120 nan 0.000 0.244 -5 V C 0.000 176.169 176.094 0.125 0.000 1.182 -5 V CA 0.000 62.362 62.300 0.103 0.000 1.235 -5 V CB 0.000 31.894 31.823 0.118 0.000 1.184 -4 P HA 0.583 nan 4.420 nan 0.000 0.275 -4 P C -0.234 177.090 177.300 0.039 0.000 1.227 -4 P CA 0.151 63.290 63.100 0.065 0.000 0.781 -4 P CB 1.018 32.746 31.700 0.046 0.000 0.906 -3 R N 2.331 122.815 120.500 -0.027 0.000 2.391 -3 R HA 0.519 4.859 4.340 -0.000 0.000 0.310 -3 R C 0.826 177.000 176.300 -0.211 0.000 1.174 -3 R CA -0.135 55.849 56.100 -0.193 0.000 1.118 -3 R CB -0.440 29.803 30.300 -0.096 0.000 1.134 -3 R HN 0.749 nan 8.270 nan 0.000 0.524 -2 G N 0.295 108.934 108.800 -0.269 0.000 2.667 -2 G HA2 0.325 4.284 3.960 -0.000 0.000 0.250 -2 G HA3 0.325 4.284 3.960 -0.000 0.000 0.250 -2 G C 0.348 175.150 174.900 -0.164 0.000 1.212 -2 G CA 0.242 45.235 45.100 -0.177 0.000 0.874 -2 G HN 0.840 nan 8.290 nan 0.000 0.561 -1 S N -1.744 113.896 115.700 -0.099 0.000 2.580 -1 S HA 0.109 4.579 4.470 -0.000 0.000 0.274 -1 S C 0.632 175.210 174.600 -0.037 0.000 1.329 -1 S CA -0.350 57.812 58.200 -0.062 0.000 1.036 -1 S CB 0.750 63.919 63.200 -0.051 0.000 0.919 -1 S HN 0.727 nan 8.310 nan 0.000 0.515 0 H N 3.582 122.585 119.070 -0.112 0.000 2.592 0 H HA 0.381 4.937 4.556 -0.000 0.000 0.279 0 H C 1.824 177.114 175.328 -0.063 0.000 1.089 0 H CA 0.962 56.949 56.048 -0.102 0.000 1.150 0 H CB -0.287 29.420 29.762 -0.092 0.000 1.575 0 H HN 0.676 nan 8.280 nan 0.000 0.547 1 M N -0.228 119.311 119.600 -0.101 0.000 2.082 1 M HA -0.088 4.392 4.480 -0.000 0.000 0.258 1 M C 1.328 177.528 176.300 -0.166 0.000 1.069 1 M CA 2.161 57.395 55.300 -0.110 0.000 1.102 1 M CB -0.898 31.663 32.600 -0.065 0.000 1.336 1 M HN 0.611 nan 8.290 nan 0.000 0.404 2 Q N 0.035 119.733 119.800 -0.171 0.000 2.297 2 Q HA 0.540 4.879 4.340 -0.000 0.000 0.268 2 Q C -0.983 174.902 176.000 -0.192 0.000 1.045 2 Q CA -0.965 54.745 55.803 -0.154 0.000 0.861 2 Q CB 1.629 30.305 28.738 -0.103 0.000 1.344 2 Q HN 0.594 nan 8.270 nan 0.000 0.452 3 K N 1.899 122.212 120.400 -0.145 0.000 2.349 3 K HA 0.116 4.435 4.320 -0.000 0.000 0.289 3 K C -0.470 176.085 176.600 -0.074 0.000 1.064 3 K CA -0.378 55.840 56.287 -0.115 0.000 0.947 3 K CB 0.569 33.028 32.500 -0.068 0.000 1.007 3 K HN 0.355 nan 8.250 nan 0.000 0.478 4 K N 1.436 121.800 120.400 -0.061 0.000 2.180 4 K HA 0.090 4.409 4.320 -0.000 0.000 0.251 4 K C -0.142 176.466 176.600 0.012 0.000 1.014 4 K CA -0.236 56.029 56.287 -0.036 0.000 0.913 4 K CB 1.493 33.970 32.500 -0.039 0.000 1.008 4 K HN 0.435 nan 8.250 nan 0.000 0.490 5 S N 1.904 117.618 115.700 0.024 0.000 2.659 5 S HA 0.461 4.931 4.470 -0.000 0.000 0.312 5 S C -0.719 173.995 174.600 0.190 0.000 1.114 5 S CA -0.848 57.417 58.200 0.108 0.000 1.063 5 S CB 0.170 63.392 63.200 0.037 0.000 0.996 5 S HN 0.325 nan 8.310 nan 0.000 0.478 6 I N 4.749 125.447 120.570 0.213 0.000 2.412 6 I HA 0.341 4.511 4.170 -0.000 0.000 0.296 6 I C -0.440 175.732 176.117 0.092 0.000 0.987 6 I CA -0.879 60.484 61.300 0.105 0.000 1.180 6 I CB 1.212 39.249 38.000 0.061 0.000 1.340 6 I HN 0.720 nan 8.210 nan 0.000 0.455 7 Y N 5.887 125.977 120.300 -0.350 0.000 2.326 7 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 7 Y C -0.487 175.333 175.900 -0.134 0.000 1.023 7 Y CA -0.470 57.316 58.100 -0.522 0.000 1.143 7 Y CB 1.278 39.222 38.460 -0.859 0.000 1.183 7 Y HN 0.267 nan 8.280 nan 0.000 0.485 8 V N 6.564 126.177 119.914 -0.502 0.000 2.357 8 V HA 0.567 4.686 4.120 -0.000 0.000 0.284 8 V C -0.147 175.704 176.094 -0.405 0.000 1.018 8 V CA -0.817 61.304 62.300 -0.298 0.000 0.841 8 V CB 0.932 32.665 31.823 -0.149 0.000 0.991 8 V HN 0.944 nan 8.190 nan 0.000 0.437 9 A N 5.224 127.945 122.820 -0.165 0.000 2.391 9 A HA 0.395 4.715 4.320 -0.000 0.000 0.316 9 A C -0.443 177.082 177.584 -0.100 0.000 1.381 9 A CA -0.286 51.729 52.037 -0.036 0.000 0.998 9 A CB -0.266 18.836 19.000 0.170 0.000 1.147 9 A HN 0.934 nan 8.150 nan 0.000 0.545 10 Y N 4.030 124.173 120.300 -0.260 0.000 2.627 10 Y HA 0.194 4.744 4.550 -0.000 0.000 0.347 10 Y C 1.487 177.138 175.900 -0.416 0.000 1.099 10 Y CA 0.015 57.968 58.100 -0.245 0.000 1.408 10 Y CB 0.569 38.944 38.460 -0.142 0.000 1.247 10 Y HN 0.778 nan 8.280 nan 0.000 0.506 11 T N 0.935 115.216 114.554 -0.455 0.000 3.067 11 T HA 0.466 4.816 4.350 -0.000 0.000 0.261 11 T C 0.919 175.359 174.700 -0.432 0.000 1.110 11 T CA 0.634 62.324 62.100 -0.684 0.000 1.113 11 T CB 0.239 68.778 68.868 -0.548 0.000 0.917 11 T HN 0.884 nan 8.240 nan 0.000 0.499 12 G N -0.536 108.063 108.800 -0.334 0.000 2.250 12 G HA2 0.472 4.432 3.960 -0.000 0.000 0.252 12 G HA3 0.472 4.432 3.960 -0.000 0.000 0.252 12 G C -0.005 174.925 174.900 0.049 0.000 1.325 12 G CA -0.205 44.761 45.100 -0.223 0.000 1.091 12 G HN 1.764 nan 8.290 nan 0.000 0.476 13 G N -2.977 105.845 108.800 0.037 0.000 2.612 13 G HA2 0.351 4.311 3.960 -0.000 0.000 0.686 13 G HA3 0.351 4.311 3.960 -0.000 0.000 0.686 13 G C 0.783 175.769 174.900 0.144 0.000 1.274 13 G CA 0.614 45.773 45.100 0.099 0.000 0.849 13 G HN 1.796 nan 8.290 nan 0.000 0.595 14 T N 0.437 115.081 114.554 0.149 0.000 2.699 14 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 14 T C 2.487 177.277 174.700 0.150 0.000 1.036 14 T CA 1.862 64.048 62.100 0.144 0.000 1.147 14 T CB -0.263 68.697 68.868 0.154 0.000 0.862 14 T HN 0.695 nan 8.240 nan 0.000 0.446 15 I N 0.786 121.451 120.570 0.158 0.000 2.300 15 I HA -0.175 3.994 4.170 -0.000 0.000 0.252 15 I C 1.996 178.162 176.117 0.082 0.000 1.119 15 I CA 1.535 62.900 61.300 0.109 0.000 1.384 15 I CB -0.153 37.892 38.000 0.075 0.000 1.062 15 I HN 0.336 nan 8.210 nan 0.000 0.426 16 G N -0.168 108.724 108.800 0.153 0.000 3.393 16 G HA2 0.290 4.250 3.960 -0.000 0.000 0.255 16 G HA3 0.290 4.250 3.960 -0.000 0.000 0.255 16 G C 0.457 175.516 174.900 0.265 0.000 1.097 16 G CA -0.456 44.765 45.100 0.201 0.000 0.780 16 G HN 0.183 nan 8.290 nan 0.000 0.540 17 M N -0.013 119.702 119.600 0.191 0.000 2.219 17 M HA 0.526 5.006 4.480 -0.000 0.000 0.280 17 M C 0.364 176.730 176.300 0.110 0.000 1.189 17 M CA -0.287 55.094 55.300 0.135 0.000 1.010 17 M CB 1.343 34.001 32.600 0.096 0.000 1.422 17 M HN 0.335 nan 8.290 nan 0.000 0.504 18 Q N -0.784 119.032 119.800 0.028 0.000 2.782 18 Q HA 0.682 5.022 4.340 -0.000 0.000 0.308 18 Q C -1.635 174.352 176.000 -0.021 0.000 0.883 18 Q CA -1.232 54.559 55.803 -0.020 0.000 0.755 18 Q CB 1.635 30.260 28.738 -0.189 0.000 1.454 18 Q HN 0.471 nan 8.270 nan 0.000 0.452 26 P HA 0.718 nan 4.420 nan 0.000 0.278 26 P C -0.540 176.772 177.300 0.019 0.000 1.238 26 P CA 0.094 63.213 63.100 0.032 0.000 0.794 26 P CB 1.769 33.475 31.700 0.010 0.000 0.955 27 V N 0.953 120.898 119.914 0.052 0.000 2.569 27 V HA 0.346 4.466 4.120 -0.000 0.000 0.301 27 V C 0.392 176.550 176.094 0.108 0.000 1.044 27 V CA -1.116 61.210 62.300 0.043 0.000 0.874 27 V CB 1.807 33.615 31.823 -0.024 0.000 1.002 27 V HN 0.542 nan 8.190 nan 0.000 0.424 28 S N 3.708 119.451 115.700 0.072 0.000 2.537 28 S HA 0.485 4.955 4.470 -0.000 0.000 0.286 28 S C 1.574 176.248 174.600 0.123 0.000 1.299 28 S CA 1.493 59.744 58.200 0.086 0.000 1.067 28 S CB 0.254 63.481 63.200 0.046 0.000 0.864 28 S HN 2.814 nan 8.310 nan 0.000 0.494 29 G N 4.163 113.056 108.800 0.156 0.000 2.267 29 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.257 29 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.257 29 G C 0.710 175.695 174.900 0.142 0.000 0.998 29 G CA 0.993 46.173 45.100 0.134 0.000 0.620 29 G HN 0.918 nan 8.290 nan 0.000 0.529 30 H N 0.520 119.634 119.070 0.073 0.000 2.319 30 H HA 0.138 4.694 4.556 -0.000 0.000 0.299 30 H C 2.609 177.945 175.328 0.013 0.000 1.092 30 H CA 2.264 58.340 56.048 0.046 0.000 1.302 30 H CB -0.309 29.485 29.762 0.054 0.000 1.373 30 H HN 0.485 nan 8.280 nan 0.000 0.497 31 L N -0.012 121.174 121.223 -0.063 0.000 2.017 31 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 31 L C 2.192 178.915 176.870 -0.245 0.000 1.073 31 L CA 1.738 56.421 54.840 -0.261 0.000 0.745 31 L CB -0.290 41.505 42.059 -0.439 0.000 0.894 31 L HN 0.327 nan 8.230 nan 0.000 0.432 32 Q N -0.549 119.176 119.800 -0.126 0.000 2.124 32 Q HA -0.249 4.091 4.340 -0.000 0.000 0.202 32 Q C 2.227 178.189 176.000 -0.063 0.000 0.977 32 Q CA 1.835 57.594 55.803 -0.073 0.000 0.850 32 Q CB -0.291 28.451 28.738 0.007 0.000 0.901 32 Q HN 0.321 nan 8.270 nan 0.000 0.429 33 R N 0.322 120.782 120.500 -0.066 0.000 2.090 33 R HA -0.080 4.260 4.340 -0.000 0.000 0.228 33 R C 1.911 178.158 176.300 -0.088 0.000 1.110 33 R CA 1.372 57.441 56.100 -0.052 0.000 0.973 33 R CB -0.224 30.064 30.300 -0.020 0.000 0.869 33 R HN 0.178 nan 8.270 nan 0.000 0.440 34 Q N 0.437 120.124 119.800 -0.188 0.000 2.084 34 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 34 Q C 2.193 178.119 176.000 -0.124 0.000 0.978 34 Q CA 1.574 57.265 55.803 -0.187 0.000 0.844 34 Q CB -0.285 28.269 28.738 -0.307 0.000 0.898 34 Q HN 0.410 nan 8.270 nan 0.000 0.426 35 L N -0.105 121.012 121.223 -0.176 0.000 2.141 35 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 35 L C 2.347 179.295 176.870 0.130 0.000 1.094 35 L CA 0.931 55.646 54.840 -0.207 0.000 0.763 35 L CB -0.613 41.239 42.059 -0.345 0.000 0.908 35 L HN 0.096 nan 8.230 nan 0.000 0.437 36 A N -0.002 122.889 122.820 0.119 0.000 2.015 36 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 36 A C 2.078 179.719 177.584 0.095 0.000 1.163 36 A CA 1.130 53.247 52.037 0.135 0.000 0.646 36 A CB -0.465 18.536 19.000 0.001 0.000 0.806 36 A HN 0.418 nan 8.150 nan 0.000 0.448 37 L N -1.020 120.251 121.223 0.079 0.000 2.592 37 L HA 0.213 4.553 4.340 -0.000 0.000 0.227 37 L C 0.227 177.168 176.870 0.118 0.000 1.127 37 L CA -0.063 54.816 54.840 0.064 0.000 0.884 37 L CB -0.174 41.900 42.059 0.025 0.000 1.065 37 L HN 0.334 nan 8.230 nan 0.000 0.457 38 M N 0.246 119.973 119.600 0.212 0.000 2.055 38 M HA 0.255 4.735 4.480 -0.000 0.000 0.346 38 M C -1.693 174.825 176.300 0.362 0.000 1.074 38 M CA -1.693 53.762 55.300 0.258 0.000 1.009 38 M CB 1.500 34.293 32.600 0.322 0.000 1.423 38 M HN -0.267 nan 8.290 nan 0.000 0.410 39 P HA -0.258 nan 4.420 nan 0.000 0.217 39 P C 0.994 178.394 177.300 0.167 0.000 1.151 39 P CA 1.487 64.727 63.100 0.233 0.000 0.849 39 P CB -0.013 31.756 31.700 0.115 0.000 0.787 40 E N -1.073 119.158 120.200 0.052 0.000 2.160 40 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 40 E C 1.310 177.771 176.600 -0.232 0.000 0.991 40 E CA 1.154 57.477 56.400 -0.128 0.000 0.810 40 E CB -1.283 28.259 29.700 -0.264 0.000 0.742 40 E HN 0.234 nan 8.360 nan 0.000 0.466 41 F N 0.890 120.754 119.950 -0.142 0.000 2.748 41 F HA 0.014 4.541 4.527 0.000 0.000 0.299 41 F C 1.483 177.052 175.800 -0.385 0.000 1.154 41 F CA 0.762 58.598 58.000 -0.273 0.000 1.446 41 F CB 0.153 38.946 39.000 -0.345 0.000 1.112 41 F HN 0.133 nan 8.300 nan 0.000 0.584 42 H N -0.891 118.325 119.070 0.243 0.000 2.581 42 H HA 0.297 4.853 4.556 -0.000 0.000 0.275 42 H C 0.403 175.789 175.328 0.097 0.000 1.126 42 H CA -0.194 55.953 56.048 0.165 0.000 1.097 42 H CB 0.156 29.990 29.762 0.120 0.000 1.626 42 H HN 0.127 nan 8.280 nan 0.000 0.565 43 R N 1.940 122.514 120.500 0.123 0.000 2.679 43 R HA 0.072 4.412 4.340 -0.000 0.000 0.269 43 R C -1.226 175.131 176.300 0.094 0.000 1.076 43 R CA -1.408 54.742 56.100 0.084 0.000 1.160 43 R CB 0.462 30.780 30.300 0.029 0.000 1.054 43 R HN 0.062 nan 8.270 nan 0.000 0.507 44 P HA -0.151 nan 4.420 nan 0.000 0.219 44 P C 0.023 177.398 177.300 0.125 0.000 1.146 44 P CA 1.380 64.532 63.100 0.087 0.000 0.808 44 P CB 0.297 32.037 31.700 0.067 0.000 0.779 45 E N -1.410 118.874 120.200 0.140 0.000 2.482 45 E HA 0.041 4.391 4.350 -0.000 0.000 0.196 45 E C 0.995 177.765 176.600 0.282 0.000 1.047 45 E CA 0.500 57.035 56.400 0.227 0.000 0.869 45 E CB -0.365 29.417 29.700 0.137 0.000 0.836 45 E HN 0.259 nan 8.360 nan 0.000 0.520 46 M N 1.369 121.084 119.600 0.192 0.000 2.409 46 M HA 0.306 4.786 4.480 -0.000 0.000 0.329 46 M C -2.256 174.155 176.300 0.184 0.000 1.180 46 M CA -2.715 52.704 55.300 0.198 0.000 1.053 46 M CB 0.682 33.359 32.600 0.128 0.000 1.586 46 M HN -0.175 nan 8.290 nan 0.000 0.461 47 P HA 0.183 nan 4.420 nan 0.000 0.276 47 P C -0.931 176.504 177.300 0.226 0.000 1.252 47 P CA -0.376 62.811 63.100 0.146 0.000 0.802 47 P CB 0.845 32.607 31.700 0.104 0.000 1.035 48 D N 0.383 120.879 120.400 0.160 0.000 2.313 48 D HA 0.383 5.023 4.640 -0.000 0.000 0.247 48 D C -0.113 176.334 176.300 0.245 0.000 1.094 48 D CA 0.571 54.649 54.000 0.129 0.000 0.925 48 D CB 0.316 41.144 40.800 0.048 0.000 1.188 48 D HN 0.320 nan 8.370 nan 0.000 0.430 49 F N -2.062 117.938 119.950 0.084 0.000 2.631 49 F HA 0.559 5.086 4.527 -0.000 0.000 0.308 49 F C -0.825 175.019 175.800 0.074 0.000 1.097 49 F CA -0.912 57.130 58.000 0.070 0.000 0.952 49 F CB 1.442 40.453 39.000 0.020 0.000 1.307 49 F HN -0.067 nan 8.300 nan 0.000 0.450 50 T N 3.633 118.310 114.554 0.206 0.000 2.824 50 T HA 0.606 4.956 4.350 -0.000 0.000 0.282 50 T C -0.569 174.130 174.700 -0.001 0.000 0.993 50 T CA -0.424 61.742 62.100 0.109 0.000 0.967 50 T CB 1.360 70.381 68.868 0.255 0.000 0.960 50 T HN 0.565 nan 8.240 nan 0.000 0.441 51 I N 3.178 123.766 120.570 0.029 0.000 2.336 51 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 51 I C -0.278 175.856 176.117 0.029 0.000 0.991 51 I CA -0.774 60.516 61.300 -0.017 0.000 1.227 51 I CB 1.019 39.051 38.000 0.053 0.000 1.366 51 I HN 0.631 nan 8.210 nan 0.000 0.466 52 H N 6.257 125.233 119.070 -0.158 0.000 2.638 52 H HA 0.264 4.820 4.556 -0.000 0.000 0.303 52 H C -0.596 174.842 175.328 0.183 0.000 1.034 52 H CA -0.604 55.448 56.048 0.008 0.000 1.225 52 H CB 0.819 30.576 29.762 -0.009 0.000 1.394 52 H HN 0.553 nan 8.280 nan 0.000 0.477 53 E N 5.233 125.405 120.200 -0.046 0.000 2.223 53 E HA 0.072 4.422 4.350 -0.000 0.000 0.282 53 E C -0.638 175.808 176.600 -0.257 0.000 1.046 53 E CA -0.597 55.761 56.400 -0.071 0.000 0.857 53 E CB 0.377 30.115 29.700 0.063 0.000 1.055 53 E HN 0.510 nan 8.360 nan 0.000 0.409 54 Y N 2.356 122.347 120.300 -0.515 0.000 2.397 54 Y HA 0.134 4.684 4.550 -0.000 0.000 0.335 54 Y C 0.475 176.223 175.900 -0.254 0.000 1.213 54 Y CA -0.285 57.583 58.100 -0.386 0.000 1.391 54 Y CB 1.519 39.816 38.460 -0.273 0.000 1.293 54 Y HN 0.344 nan 8.280 nan 0.000 0.557 55 T N 5.444 119.961 114.554 -0.060 0.000 2.847 55 T HA 0.398 4.748 4.350 -0.000 0.000 0.291 55 T C -2.208 172.462 174.700 -0.049 0.000 0.998 55 T CA -1.140 60.929 62.100 -0.053 0.000 0.967 55 T CB 1.078 69.922 68.868 -0.041 0.000 0.954 55 T HN 0.411 nan 8.240 nan 0.000 0.441 56 P HA 0.522 nan 4.420 nan 0.000 0.280 56 P C -0.586 176.678 177.300 -0.059 0.000 1.272 56 P CA -0.774 62.300 63.100 -0.044 0.000 0.819 56 P CB 1.153 32.832 31.700 -0.035 0.000 1.122 57 L N 0.545 121.704 121.223 -0.108 0.000 2.426 57 L HA 0.292 4.631 4.340 -0.000 0.000 0.271 57 L C 0.784 177.585 176.870 -0.114 0.000 1.169 57 L CA -0.008 54.722 54.840 -0.184 0.000 0.836 57 L CB 0.130 42.037 42.059 -0.253 0.000 1.112 57 L HN 0.310 nan 8.230 nan 0.000 0.465 58 M N 1.744 121.269 119.600 -0.125 0.000 2.530 58 M HA 0.319 4.799 4.480 -0.000 0.000 0.307 58 M C -1.204 175.045 176.300 -0.085 0.000 1.161 58 M CA -0.912 54.338 55.300 -0.084 0.000 0.903 58 M CB 2.211 34.772 32.600 -0.066 0.000 1.711 58 M HN 0.371 nan 8.290 nan 0.000 0.451 59 D N 1.121 121.493 120.400 -0.047 0.000 2.351 59 D HA 0.081 4.721 4.640 -0.000 0.000 0.251 59 D C 1.032 177.310 176.300 -0.037 0.000 1.137 59 D CA 0.225 54.211 54.000 -0.023 0.000 0.879 59 D CB 1.360 42.159 40.800 -0.002 0.000 1.181 59 D HN 0.692 nan 8.370 nan 0.000 0.448 60 S N 0.747 116.427 115.700 -0.034 0.000 2.469 60 S HA -0.183 4.287 4.470 -0.000 0.000 0.238 60 S C 1.675 176.311 174.600 0.059 0.000 0.998 60 S CA 1.119 59.310 58.200 -0.015 0.000 0.957 60 S CB -0.237 63.022 63.200 0.099 0.000 0.764 60 S HN 0.400 nan 8.310 nan 0.000 0.514 61 S N 1.083 116.808 115.700 0.043 0.000 2.515 61 S HA -0.001 4.469 4.470 -0.000 0.000 0.231 61 S C 0.924 175.523 174.600 -0.002 0.000 0.987 61 S CA 0.655 58.873 58.200 0.030 0.000 0.936 61 S CB -0.303 62.912 63.200 0.026 0.000 0.766 61 S HN 0.517 nan 8.310 nan 0.000 0.528 62 D N 0.550 120.944 120.400 -0.011 0.000 2.349 62 D HA 0.293 4.933 4.640 -0.000 0.000 0.214 62 D C 0.214 176.489 176.300 -0.043 0.000 1.063 62 D CA 0.034 54.017 54.000 -0.028 0.000 0.847 62 D CB -0.004 40.782 40.800 -0.024 0.000 0.933 62 D HN 0.433 nan 8.370 nan 0.000 0.513 63 M N 0.873 120.453 119.600 -0.033 0.000 2.248 63 M HA 0.063 4.543 4.480 -0.000 0.000 0.337 63 M C 0.683 176.880 176.300 -0.171 0.000 1.121 63 M CA 0.565 55.830 55.300 -0.057 0.000 1.155 63 M CB 0.900 33.530 32.600 0.050 0.000 1.514 63 M HN -0.078 nan 8.290 nan 0.000 0.452 64 T N -0.325 114.055 114.554 -0.290 0.000 2.907 64 T HA 0.524 4.873 4.350 -0.000 0.000 0.290 64 T C -2.437 171.736 174.700 -0.879 0.000 1.066 64 T CA -1.796 60.033 62.100 -0.452 0.000 1.012 64 T CB 1.486 70.186 68.868 -0.280 0.000 1.184 64 T HN 0.333 nan 8.240 nan 0.000 0.522 65 P HA -0.070 nan 4.420 nan 0.000 0.217 65 P C 1.295 178.166 177.300 -0.716 0.000 1.148 65 P CA 1.066 63.266 63.100 -1.500 0.000 0.828 65 P CB 0.078 31.205 31.700 -0.955 0.000 0.783 66 E N -0.600 119.315 120.200 -0.475 0.000 2.160 66 E HA -0.198 4.151 4.350 -0.000 0.000 0.195 66 E C 1.360 177.624 176.600 -0.560 0.000 0.991 66 E CA 1.010 57.162 56.400 -0.414 0.000 0.810 66 E CB -0.393 29.137 29.700 -0.283 0.000 0.742 66 E HN 0.373 nan 8.360 nan 0.000 0.466 67 D N -0.372 119.829 120.400 -0.332 0.000 2.219 67 D HA -0.143 4.497 4.640 -0.000 0.000 0.205 67 D C 1.612 178.007 176.300 0.157 0.000 0.970 67 D CA 0.625 54.618 54.000 -0.011 0.000 0.851 67 D CB -0.143 40.687 40.800 0.050 0.000 0.943 67 D HN 0.330 nan 8.370 nan 0.000 0.488 68 W N 1.427 122.741 121.300 0.024 0.000 2.381 68 W HA -0.070 4.590 4.660 -0.000 0.000 0.301 68 W C 2.486 179.036 176.519 0.052 0.000 1.205 68 W CA 0.187 57.569 57.345 0.062 0.000 1.285 68 W CB -1.292 28.191 29.460 0.038 0.000 1.133 68 W HN 0.083 nan 8.180 nan 0.000 0.521 69 Q N 0.044 119.950 119.800 0.176 0.000 2.061 69 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 69 Q C 2.107 178.180 176.000 0.122 0.000 0.984 69 Q CA 2.016 57.870 55.803 0.084 0.000 0.846 69 Q CB -0.834 27.867 28.738 -0.062 0.000 0.902 69 Q HN 0.242 nan 8.270 nan 0.000 0.421 70 H N -0.093 119.080 119.070 0.171 0.000 2.319 70 H HA -0.098 4.457 4.556 -0.000 0.000 0.299 70 H C 2.179 177.648 175.328 0.236 0.000 1.092 70 H CA 1.716 57.863 56.048 0.164 0.000 1.302 70 H CB -0.413 29.443 29.762 0.157 0.000 1.373 70 H HN 0.346 nan 8.280 nan 0.000 0.497 71 I N 0.538 121.371 120.570 0.439 0.000 2.226 71 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 71 I C 2.796 179.077 176.117 0.273 0.000 1.100 71 I CA 0.985 62.536 61.300 0.419 0.000 1.374 71 I CB -0.395 37.828 38.000 0.372 0.000 1.057 71 I HN 0.157 nan 8.210 nan 0.000 0.413 72 A N 0.638 123.583 122.820 0.209 0.000 1.908 72 A HA -0.235 4.084 4.320 -0.000 0.000 0.218 72 A C 2.207 179.844 177.584 0.087 0.000 1.181 72 A CA 1.797 53.904 52.037 0.116 0.000 0.627 72 A CB -0.602 18.465 19.000 0.112 0.000 0.818 72 A HN 0.475 nan 8.150 nan 0.000 0.445 73 E N -0.767 119.511 120.200 0.129 0.000 2.150 73 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 73 E C 1.643 178.313 176.600 0.117 0.000 0.985 73 E CA 1.007 57.468 56.400 0.102 0.000 0.814 73 E CB -0.168 29.607 29.700 0.124 0.000 0.752 73 E HN 0.651 nan 8.360 nan 0.000 0.466 74 D N 0.906 121.419 120.400 0.190 0.000 2.144 74 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 74 D C 1.808 178.236 176.300 0.214 0.000 0.978 74 D CA 0.838 54.995 54.000 0.260 0.000 0.833 74 D CB -0.004 41.032 40.800 0.393 0.000 0.961 74 D HN 0.106 nan 8.370 nan 0.000 0.470 75 I N -0.201 120.418 120.570 0.082 0.000 2.202 75 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 75 I C 2.286 178.304 176.117 -0.165 0.000 1.091 75 I CA 0.869 62.061 61.300 -0.180 0.000 1.368 75 I CB -0.212 37.623 38.000 -0.275 0.000 1.058 75 I HN -0.023 nan 8.210 nan 0.000 0.410 76 K N 1.854 122.202 120.400 -0.087 0.000 2.057 76 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 76 K C 2.030 178.627 176.600 -0.004 0.000 1.049 76 K CA 1.894 58.134 56.287 -0.077 0.000 0.931 76 K CB -0.519 31.935 32.500 -0.076 0.000 0.714 76 K HN 0.257 nan 8.250 nan 0.000 0.440 77 A N -0.248 122.569 122.820 -0.005 0.000 1.978 77 A HA -0.157 4.162 4.320 -0.000 0.000 0.220 77 A C 1.262 178.693 177.584 -0.255 0.000 1.170 77 A CA 1.946 53.912 52.037 -0.118 0.000 0.636 77 A CB -0.727 18.185 19.000 -0.148 0.000 0.810 77 A HN 0.597 nan 8.150 nan 0.000 0.448 78 H N -3.947 115.113 119.070 -0.017 0.000 2.652 78 H HA 0.203 4.759 4.556 -0.000 0.000 0.274 78 H C 1.207 176.746 175.328 0.352 0.000 1.021 78 H CA -0.061 56.033 56.048 0.075 0.000 1.187 78 H CB -0.137 29.438 29.762 -0.310 0.000 1.505 78 H HN 0.528 nan 8.280 nan 0.000 0.530 79 Y N 2.069 122.485 120.300 0.194 0.000 2.069 79 Y HA -0.302 4.247 4.550 -0.000 0.000 0.278 79 Y C 1.370 177.468 175.900 0.331 0.000 1.175 79 Y CA 1.991 60.260 58.100 0.283 0.000 1.134 79 Y CB -0.060 38.420 38.460 0.033 0.000 0.965 79 Y HN 0.197 nan 8.280 nan 0.000 0.498 80 D N -0.477 120.026 120.400 0.172 0.000 2.348 80 D HA -0.104 4.536 4.640 -0.000 0.000 0.216 80 D C 1.101 177.388 176.300 -0.022 0.000 0.970 80 D CA 1.131 55.136 54.000 0.009 0.000 0.889 80 D CB -0.171 40.656 40.800 0.045 0.000 0.912 80 D HN 0.545 nan 8.370 nan 0.000 0.524 81 D N -0.903 119.524 120.400 0.044 0.000 2.350 81 D HA 0.006 4.645 4.640 -0.000 0.000 0.213 81 D C 0.169 176.215 176.300 -0.424 0.000 1.031 81 D CA 0.271 54.181 54.000 -0.151 0.000 0.861 81 D CB 0.577 41.297 40.800 -0.134 0.000 0.926 81 D HN 0.262 nan 8.370 nan 0.000 0.520 82 Y N 0.043 120.315 120.300 -0.047 0.000 2.605 82 Y HA 0.220 4.770 4.550 -0.000 0.000 0.343 82 Y C 0.873 176.603 175.900 -0.283 0.000 1.036 82 Y CA -1.041 56.953 58.100 -0.176 0.000 1.065 82 Y CB 1.501 39.790 38.460 -0.286 0.000 1.288 82 Y HN -0.344 nan 8.280 nan 0.000 0.481 83 D N 0.264 120.595 120.400 -0.116 0.000 2.350 83 D HA 0.264 4.904 4.640 -0.000 0.000 0.213 83 D C 0.440 176.625 176.300 -0.192 0.000 1.031 83 D CA 0.663 54.579 54.000 -0.141 0.000 0.861 83 D CB 0.913 41.660 40.800 -0.088 0.000 0.926 83 D HN 0.689 nan 8.370 nan 0.000 0.520 84 G N -0.156 108.393 108.800 -0.418 0.000 2.523 84 G HA2 0.477 4.437 3.960 -0.000 0.000 0.291 84 G HA3 0.477 4.437 3.960 -0.000 0.000 0.291 84 G C -1.931 172.509 174.900 -0.767 0.000 1.450 84 G CA -0.868 44.012 45.100 -0.366 0.000 0.790 84 G HN -0.042 nan 8.290 nan 0.000 0.496 85 F N -0.239 119.793 119.950 0.137 0.000 2.561 85 F HA 0.622 5.149 4.527 -0.000 0.000 0.313 85 F C -0.081 175.779 175.800 0.100 0.000 1.126 85 F CA -0.964 57.129 58.000 0.155 0.000 0.918 85 F CB 2.774 41.894 39.000 0.200 0.000 1.199 85 F HN 0.305 nan 8.300 nan 0.000 0.444 86 V N 4.933 124.960 119.914 0.188 0.000 2.448 86 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 86 V C -0.426 175.731 176.094 0.105 0.000 1.025 86 V CA -0.674 61.688 62.300 0.103 0.000 0.859 86 V CB 1.879 33.705 31.823 0.004 0.000 0.988 86 V HN 0.450 nan 8.190 nan 0.000 0.431 87 I N 5.966 126.602 120.570 0.111 0.000 2.328 87 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 87 I C -0.030 176.148 176.117 0.102 0.000 1.012 87 I CA -0.382 60.980 61.300 0.103 0.000 1.195 87 I CB 1.285 39.357 38.000 0.120 0.000 1.350 87 I HN 0.389 nan 8.210 nan 0.000 0.464 88 L N 6.694 127.966 121.223 0.081 0.000 2.319 88 L HA 0.333 4.673 4.340 -0.000 0.000 0.280 88 L C 0.057 177.048 176.870 0.202 0.000 1.099 88 L CA 0.141 55.054 54.840 0.122 0.000 0.828 88 L CB 0.472 42.578 42.059 0.078 0.000 1.150 88 L HN 0.560 nan 8.230 nan 0.000 0.442 89 H N 1.928 121.063 119.070 0.107 0.000 3.037 89 H HA 0.336 4.892 4.556 -0.000 0.000 0.355 89 H C -0.551 174.871 175.328 0.156 0.000 1.263 89 H CA -0.404 55.708 56.048 0.106 0.000 1.129 89 H CB 2.251 32.066 29.762 0.088 0.000 1.861 89 H HN 0.639 nan 8.280 nan 0.000 0.546 90 G N 0.275 109.175 108.800 0.168 0.000 2.527 90 G HA2 0.177 4.137 3.960 -0.000 0.000 0.248 90 G HA3 0.177 4.137 3.960 -0.000 0.000 0.248 90 G C 1.114 176.278 174.900 0.439 0.000 1.231 90 G CA 0.296 45.543 45.100 0.245 0.000 0.838 90 G HN 0.668 nan 8.290 nan 0.000 0.570 91 T N -0.941 113.825 114.554 0.353 0.000 2.904 91 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 91 T C 1.579 176.480 174.700 0.335 0.000 1.059 91 T CA 1.491 63.829 62.100 0.396 0.000 1.137 91 T CB -0.177 68.852 68.868 0.268 0.000 0.879 91 T HN 0.344 nan 8.240 nan 0.000 0.467 92 D N 2.410 122.948 120.400 0.230 0.000 2.170 92 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 92 D C 1.988 178.462 176.300 0.290 0.000 1.004 92 D CA 2.234 56.347 54.000 0.189 0.000 0.860 92 D CB -0.442 40.440 40.800 0.136 0.000 0.931 92 D HN 0.743 nan 8.370 nan 0.000 0.448 93 T N -3.203 111.580 114.554 0.382 0.000 3.252 93 T HA 0.245 4.594 4.350 -0.000 0.000 0.286 93 T C 1.387 176.336 174.700 0.414 0.000 1.013 93 T CA -0.292 62.110 62.100 0.504 0.000 0.914 93 T CB -0.086 69.016 68.868 0.390 0.000 1.131 93 T HN -0.028 nan 8.240 nan 0.000 0.529 94 M N 1.393 121.146 119.600 0.254 0.000 2.106 94 M HA -0.043 4.437 4.480 -0.000 0.000 0.259 94 M C 2.421 178.599 176.300 -0.203 0.000 1.068 94 M CA 2.192 57.380 55.300 -0.188 0.000 1.100 94 M CB -0.378 32.148 32.600 -0.123 0.000 1.351 94 M HN 0.528 nan 8.290 nan 0.000 0.404 95 A N -0.748 122.048 122.820 -0.039 0.000 1.969 95 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 95 A C 1.662 179.126 177.584 -0.200 0.000 1.169 95 A CA 1.328 53.270 52.037 -0.158 0.000 0.635 95 A CB -1.071 17.863 19.000 -0.110 0.000 0.810 95 A HN 0.656 nan 8.150 nan 0.000 0.445 96 Y N 0.266 120.522 120.300 -0.074 0.000 2.200 96 Y HA -0.147 4.402 4.550 -0.000 0.000 0.290 96 Y C 2.972 178.608 175.900 -0.439 0.000 1.137 96 Y CA 1.811 59.825 58.100 -0.144 0.000 1.163 96 Y CB -0.878 37.652 38.460 0.117 0.000 0.988 96 Y HN 0.242 nan 8.280 nan 0.000 0.518 97 T N -0.052 114.412 114.554 -0.150 0.000 2.708 97 T HA -0.233 4.116 4.350 -0.000 0.000 0.266 97 T C 2.227 176.726 174.700 -0.335 0.000 1.037 97 T CA 1.364 63.267 62.100 -0.328 0.000 1.146 97 T CB -0.658 68.120 68.868 -0.149 0.000 0.865 97 T HN 0.452 nan 8.240 nan 0.000 0.435 98 A N 1.331 123.983 122.820 -0.280 0.000 1.908 98 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 98 A C 2.613 180.041 177.584 -0.261 0.000 1.181 98 A CA 2.065 53.962 52.037 -0.234 0.000 0.627 98 A CB -0.875 17.992 19.000 -0.221 0.000 0.818 98 A HN 0.453 nan 8.150 nan 0.000 0.445 99 S N -0.111 115.419 115.700 -0.283 0.000 2.355 99 S HA -0.019 4.451 4.470 -0.000 0.000 0.222 99 S C 2.339 176.777 174.600 -0.271 0.000 1.031 99 S CA 1.159 59.197 58.200 -0.270 0.000 0.993 99 S CB -0.526 62.571 63.200 -0.171 0.000 0.859 99 S HN 0.810 nan 8.310 nan 0.000 0.453 100 A N 1.695 124.273 122.820 -0.404 0.000 1.883 100 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 100 A C 2.115 179.598 177.584 -0.169 0.000 1.186 100 A CA 1.261 53.070 52.037 -0.381 0.000 0.624 100 A CB -0.838 17.522 19.000 -1.068 0.000 0.822 100 A HN 0.457 nan 8.150 nan 0.000 0.444 101 L N 0.534 121.635 121.223 -0.203 0.000 2.131 101 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 101 L C 3.015 179.787 176.870 -0.164 0.000 1.092 101 L CA 1.514 56.286 54.840 -0.113 0.000 0.759 101 L CB -0.601 41.408 42.059 -0.084 0.000 0.903 101 L HN 0.655 nan 8.230 nan 0.000 0.435 102 S N 0.074 115.596 115.700 -0.297 0.000 2.382 102 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 102 S C 1.791 176.099 174.600 -0.487 0.000 1.027 102 S CA 1.135 59.084 58.200 -0.420 0.000 0.991 102 S CB -0.626 62.207 63.200 -0.613 0.000 0.823 102 S HN 0.313 nan 8.310 nan 0.000 0.469 103 F N 1.387 121.186 119.950 -0.252 0.000 2.270 103 F HA 0.384 4.911 4.527 -0.000 0.000 0.295 103 F C 2.517 178.047 175.800 -0.450 0.000 1.087 103 F CA 0.551 58.250 58.000 -0.502 0.000 1.365 103 F CB -0.589 38.042 39.000 -0.615 0.000 1.056 103 F HN 0.151 nan 8.300 nan 0.000 0.506 104 M N -0.387 119.222 119.600 0.015 0.000 2.319 104 M HA -0.030 4.450 4.480 -0.000 0.000 0.265 104 M C 0.173 176.544 176.300 0.118 0.000 1.068 104 M CA 1.062 56.458 55.300 0.160 0.000 1.118 104 M CB -0.232 32.469 32.600 0.168 0.000 1.395 104 M HN -0.104 nan 8.290 nan 0.000 0.435 105 L N 1.300 122.527 121.223 0.007 0.000 2.257 105 L HA 0.295 4.635 4.340 -0.000 0.000 0.290 105 L C -0.024 176.827 176.870 -0.031 0.000 1.044 105 L CA -0.341 54.469 54.840 -0.050 0.000 0.810 105 L CB 0.640 42.639 42.059 -0.100 0.000 1.193 105 L HN 0.123 nan 8.230 nan 0.000 0.425 106 E N 3.995 124.177 120.200 -0.029 0.000 2.207 106 E HA 0.252 4.602 4.350 -0.000 0.000 0.270 106 E C -0.333 176.223 176.600 -0.073 0.000 0.927 106 E CA -0.621 55.786 56.400 0.011 0.000 0.799 106 E CB 0.964 30.741 29.700 0.129 0.000 1.172 106 E HN 0.574 nan 8.360 nan 0.000 0.404 107 N N 1.692 120.360 118.700 -0.053 0.000 2.754 107 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 107 N C -0.868 174.572 175.510 -0.116 0.000 1.093 107 N CA 0.486 53.492 53.050 -0.074 0.000 0.699 107 N CB -1.420 37.033 38.487 -0.057 0.000 1.016 107 N HN 0.441 nan 8.380 nan 0.000 0.552 108 L N 0.388 121.523 121.223 -0.146 0.000 2.433 108 L HA 0.455 4.795 4.340 -0.000 0.000 0.275 108 L C 1.348 178.184 176.870 -0.055 0.000 1.128 108 L CA 0.669 55.447 54.840 -0.104 0.000 0.875 108 L CB 0.537 42.539 42.059 -0.095 0.000 1.171 108 L HN 0.251 nan 8.230 nan 0.000 0.463 109 G N 4.836 113.734 108.800 0.164 0.000 3.575 109 G HA2 0.228 4.188 3.960 -0.000 0.000 0.273 109 G HA3 0.228 4.188 3.960 -0.000 0.000 0.273 109 G C 0.155 175.158 174.900 0.171 0.000 1.053 109 G CA -0.294 44.890 45.100 0.139 0.000 0.803 109 G HN 0.533 nan 8.290 nan 0.000 0.528 110 K N 0.613 121.165 120.400 0.253 0.000 2.508 110 K HA 0.400 4.719 4.320 -0.000 0.000 0.260 110 K C -3.022 173.733 176.600 0.258 0.000 0.949 110 K CA -1.909 54.519 56.287 0.236 0.000 0.834 110 K CB 3.139 35.820 32.500 0.301 0.000 1.365 110 K HN -0.156 nan 8.250 nan 0.000 0.437 111 P HA 0.126 nan 4.420 nan 0.000 0.275 111 P C -0.774 176.698 177.300 0.286 0.000 1.228 111 P CA -0.325 62.890 63.100 0.192 0.000 0.786 111 P CB 0.909 32.685 31.700 0.127 0.000 0.927 112 V N 4.983 125.030 119.914 0.222 0.000 2.447 112 V HA 0.373 4.493 4.120 -0.000 0.000 0.292 112 V C 0.188 176.370 176.094 0.146 0.000 1.021 112 V CA -0.393 62.048 62.300 0.234 0.000 0.850 112 V CB 1.421 33.341 31.823 0.162 0.000 1.005 112 V HN 0.407 nan 8.190 nan 0.000 0.426 113 I N 5.179 125.835 120.570 0.144 0.000 2.418 113 I HA 0.509 4.678 4.170 -0.000 0.000 0.287 113 I C -0.456 175.720 176.117 0.097 0.000 1.008 113 I CA -0.948 60.419 61.300 0.110 0.000 1.104 113 I CB 2.148 40.210 38.000 0.103 0.000 1.264 113 I HN 0.249 nan 8.210 nan 0.000 0.438 114 V N 4.944 124.897 119.914 0.064 0.000 2.481 114 V HA 0.604 4.724 4.120 -0.000 0.000 0.286 114 V C 0.170 176.312 176.094 0.081 0.000 1.042 114 V CA -0.077 62.245 62.300 0.036 0.000 0.928 114 V CB 1.492 33.271 31.823 -0.074 0.000 0.986 114 V HN 0.865 nan 8.190 nan 0.000 0.462 115 T N 2.155 116.786 114.554 0.129 0.000 2.711 115 T HA 0.834 5.183 4.350 -0.000 0.000 0.302 115 T C -0.245 174.610 174.700 0.257 0.000 1.373 115 T CA 0.363 62.598 62.100 0.225 0.000 1.000 115 T CB 1.871 70.869 68.868 0.217 0.000 1.483 115 T HN 1.198 nan 8.240 nan 0.000 0.499 116 G N 0.870 109.874 108.800 0.339 0.000 2.393 116 G HA2 0.590 4.550 3.960 -0.000 0.000 0.264 116 G HA3 0.590 4.550 3.960 -0.000 0.000 0.264 116 G C -1.178 173.914 174.900 0.319 0.000 1.221 116 G CA 0.289 45.587 45.100 0.331 0.000 0.912 116 G HN 1.657 nan 8.290 nan 0.000 0.483 117 S N -1.669 114.268 115.700 0.395 0.000 2.565 117 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 117 S C -0.047 174.819 174.600 0.443 0.000 1.153 117 S CA -0.403 58.005 58.200 0.347 0.000 0.835 117 S CB 2.133 65.434 63.200 0.169 0.000 1.122 117 S HN 0.481 nan 8.310 nan 0.000 0.462 118 Q N 0.342 120.423 119.800 0.469 0.000 2.269 118 Q HA 0.353 4.692 4.340 -0.000 0.000 0.201 118 Q C 0.021 176.145 176.000 0.206 0.000 0.946 118 Q CA 0.944 56.934 55.803 0.312 0.000 0.877 118 Q CB 0.020 28.900 28.738 0.237 0.000 0.963 118 Q HN 0.724 nan 8.270 nan 0.000 0.472 119 I N 1.342 122.059 120.570 0.245 0.000 2.498 119 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 119 I C -2.436 173.777 176.117 0.160 0.000 1.032 119 I CA -2.623 58.790 61.300 0.189 0.000 1.073 119 I CB 2.255 40.396 38.000 0.234 0.000 1.251 119 I HN -0.233 nan 8.210 nan 0.000 0.426 120 P HA -0.071 nan 4.420 nan 0.000 0.264 120 P C 0.659 178.019 177.300 0.100 0.000 1.179 120 P CA -0.095 63.076 63.100 0.118 0.000 0.763 120 P CB 0.598 32.367 31.700 0.116 0.000 0.806 121 L N 4.292 125.557 121.223 0.071 0.000 2.137 121 L HA -0.265 4.075 4.340 -0.000 0.000 0.213 121 L C 1.925 178.819 176.870 0.040 0.000 1.085 121 L CA 2.436 57.292 54.840 0.027 0.000 0.760 121 L CB -1.278 40.751 42.059 -0.050 0.000 0.893 121 L HN 0.440 nan 8.230 nan 0.000 0.434 122 A N -1.017 121.857 122.820 0.090 0.000 1.824 122 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 122 A C 0.913 178.552 177.584 0.092 0.000 1.244 122 A CA 0.323 52.431 52.037 0.119 0.000 0.604 122 A CB -0.738 18.411 19.000 0.248 0.000 0.900 122 A HN 0.396 nan 8.150 nan 0.000 0.455 123 E N -0.505 119.753 120.200 0.097 0.000 2.785 123 E HA 0.052 4.401 4.350 -0.000 0.000 0.285 123 E C -0.322 176.323 176.600 0.076 0.000 1.006 123 E CA 0.119 56.568 56.400 0.082 0.000 0.996 123 E CB -0.095 29.656 29.700 0.085 0.000 1.025 123 E HN 0.299 nan 8.360 nan 0.000 0.467 124 L N 3.055 124.319 121.223 0.068 0.000 2.483 124 L HA 0.030 4.370 4.340 -0.000 0.000 0.276 124 L C 0.872 177.792 176.870 0.084 0.000 1.213 124 L CA 0.998 55.876 54.840 0.063 0.000 0.843 124 L CB 0.011 42.102 42.059 0.054 0.000 1.107 124 L HN 0.622 nan 8.230 nan 0.000 0.487 125 R N 0.477 121.019 120.500 0.069 0.000 3.951 125 R HA -0.173 4.167 4.340 -0.000 0.000 0.352 125 R C 0.399 176.760 176.300 0.102 0.000 1.178 125 R CA 0.741 56.889 56.100 0.081 0.000 0.949 125 R CB -2.092 28.300 30.300 0.154 0.000 1.452 125 R HN 0.628 nan 8.270 nan 0.000 0.540 126 S N 1.246 116.997 115.700 0.084 0.000 2.560 126 S HA 0.025 4.495 4.470 -0.000 0.000 0.284 126 S C 1.162 175.771 174.600 0.015 0.000 1.327 126 S CA 0.180 58.439 58.200 0.100 0.000 1.055 126 S CB 0.579 63.825 63.200 0.077 0.000 0.868 126 S HN 0.334 nan 8.310 nan 0.000 0.506 127 D N 3.021 123.450 120.400 0.048 0.000 2.363 127 D HA 0.142 4.781 4.640 -0.000 0.000 0.214 127 D C 1.560 177.830 176.300 -0.050 0.000 1.093 127 D CA 0.342 54.294 54.000 -0.081 0.000 0.837 127 D CB -0.667 40.100 40.800 -0.055 0.000 0.948 127 D HN 0.600 nan 8.370 nan 0.000 0.507 128 G N 1.320 110.126 108.800 0.010 0.000 2.421 128 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.216 128 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.216 128 G C 1.572 176.482 174.900 0.017 0.000 1.171 128 G CA 0.747 45.852 45.100 0.008 0.000 0.775 128 G HN 0.221 nan 8.290 nan 0.000 0.543 129 Q N -0.182 119.645 119.800 0.045 0.000 2.030 129 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 129 Q C 2.424 178.459 176.000 0.059 0.000 0.986 129 Q CA 1.439 57.332 55.803 0.150 0.000 0.843 129 Q CB -0.421 28.392 28.738 0.124 0.000 0.904 129 Q HN 0.482 nan 8.270 nan 0.000 0.420 130 I N 0.736 121.281 120.570 -0.043 0.000 2.252 130 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 130 I C 1.342 177.423 176.117 -0.060 0.000 1.102 130 I CA 1.410 62.655 61.300 -0.092 0.000 1.385 130 I CB -0.339 37.597 38.000 -0.106 0.000 1.064 130 I HN 0.156 nan 8.210 nan 0.000 0.414 131 N N 0.263 118.938 118.700 -0.041 0.000 2.166 131 N HA -0.160 4.580 4.740 -0.000 0.000 0.186 131 N C 1.797 177.294 175.510 -0.023 0.000 1.019 131 N CA 1.418 54.480 53.050 0.021 0.000 0.856 131 N CB -0.532 37.881 38.487 -0.124 0.000 0.993 131 N HN 0.349 nan 8.380 nan 0.000 0.426 132 L N 0.898 122.113 121.223 -0.013 0.000 2.072 132 L HA 0.045 4.385 4.340 -0.000 0.000 0.205 132 L C 1.947 178.798 176.870 -0.032 0.000 1.079 132 L CA 1.088 55.920 54.840 -0.013 0.000 0.752 132 L CB -0.706 41.357 42.059 0.006 0.000 0.906 132 L HN 0.104 nan 8.230 nan 0.000 0.436 133 L N -0.011 121.174 121.223 -0.062 0.000 2.012 133 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 133 L C 2.240 178.942 176.870 -0.280 0.000 1.073 133 L CA 1.863 56.506 54.840 -0.328 0.000 0.748 133 L CB -1.291 40.433 42.059 -0.559 0.000 0.891 133 L HN 0.438 nan 8.230 nan 0.000 0.431 134 N N 0.359 118.860 118.700 -0.331 0.000 2.120 134 N HA -0.130 4.610 4.740 -0.000 0.000 0.188 134 N C 1.846 176.959 175.510 -0.662 0.000 1.024 134 N CA 1.599 54.339 53.050 -0.516 0.000 0.852 134 N CB -0.182 37.862 38.487 -0.738 0.000 1.003 134 N HN 0.436 nan 8.380 nan 0.000 0.424 135 A N 1.530 123.961 122.820 -0.648 0.000 1.883 135 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 135 A C 2.438 179.894 177.584 -0.213 0.000 1.186 135 A CA 1.053 52.834 52.037 -0.427 0.000 0.624 135 A CB -0.817 18.067 19.000 -0.192 0.000 0.822 135 A HN 0.215 nan 8.150 nan 0.000 0.444 136 L N -2.470 118.655 121.223 -0.164 0.000 2.017 136 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 136 L C 2.613 179.460 176.870 -0.039 0.000 1.073 136 L CA 1.849 56.630 54.840 -0.098 0.000 0.745 136 L CB -0.659 41.323 42.059 -0.128 0.000 0.894 136 L HN 0.561 nan 8.230 nan 0.000 0.432 137 Y N 0.124 120.331 120.300 -0.155 0.000 2.181 137 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 137 Y C 2.397 178.285 175.900 -0.020 0.000 1.146 137 Y CA 1.544 59.590 58.100 -0.089 0.000 1.164 137 Y CB -0.195 38.188 38.460 -0.129 0.000 0.982 137 Y HN -0.165 nan 8.280 nan 0.000 0.515 138 V N 0.036 119.941 119.914 -0.014 0.000 2.358 138 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 138 V C 2.636 178.742 176.094 0.021 0.000 1.047 138 V CA 1.708 64.029 62.300 0.035 0.000 1.035 138 V CB -1.508 30.276 31.823 -0.065 0.000 0.658 138 V HN 0.535 nan 8.190 nan 0.000 0.452 139 A N -0.030 122.774 122.820 -0.028 0.000 1.940 139 A HA -0.158 4.161 4.320 -0.000 0.000 0.219 139 A C 2.330 179.891 177.584 -0.039 0.000 1.176 139 A CA 2.258 54.289 52.037 -0.009 0.000 0.631 139 A CB -0.641 18.351 19.000 -0.014 0.000 0.814 139 A HN 0.594 nan 8.150 nan 0.000 0.446 140 A N -1.000 121.767 122.820 -0.089 0.000 2.021 140 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 140 A C 1.769 179.248 177.584 -0.176 0.000 1.163 140 A CA 1.245 53.212 52.037 -0.116 0.000 0.676 140 A CB -0.186 18.750 19.000 -0.107 0.000 0.818 140 A HN 0.569 nan 8.150 nan 0.000 0.453 141 N N -2.220 116.325 118.700 -0.259 0.000 2.257 141 N HA 0.117 4.857 4.740 -0.000 0.000 0.200 141 N C -0.949 174.218 175.510 -0.572 0.000 1.163 141 N CA 0.367 53.170 53.050 -0.412 0.000 0.891 141 N CB 0.614 38.717 38.487 -0.640 0.000 1.067 141 N HN 0.473 nan 8.380 nan 0.000 0.497 142 Y N 0.586 120.823 120.300 -0.105 0.000 2.511 142 Y HA 0.365 4.915 4.550 -0.001 0.000 0.356 142 Y C -2.240 173.651 175.900 -0.015 0.000 1.002 142 Y CA -1.842 56.233 58.100 -0.041 0.000 1.127 142 Y CB 1.220 39.669 38.460 -0.019 0.000 1.137 142 Y HN -0.104 nan 8.280 nan 0.000 0.652 143 P HA -0.047 nan 4.420 nan 0.000 0.272 143 P C -0.008 177.345 177.300 0.088 0.000 1.542 143 P CA 0.621 63.753 63.100 0.053 0.000 0.846 143 P CB -0.562 31.144 31.700 0.010 0.000 1.782 144 I N 0.428 121.068 120.570 0.116 0.000 2.742 144 I HA -0.089 4.080 4.170 -0.000 0.000 0.287 144 I C 0.978 177.174 176.117 0.132 0.000 1.186 144 I CA 0.611 61.987 61.300 0.126 0.000 1.417 144 I CB -0.078 37.994 38.000 0.120 0.000 1.377 144 I HN 0.092 nan 8.210 nan 0.000 0.556 145 N N 7.670 126.465 118.700 0.158 0.000 3.254 145 N HA 0.123 4.863 4.740 -0.000 0.000 0.308 145 N C -0.573 175.009 175.510 0.119 0.000 1.281 145 N CA -0.062 53.049 53.050 0.102 0.000 1.212 145 N CB 0.257 38.734 38.487 -0.016 0.000 1.478 145 N HN 0.634 nan 8.380 nan 0.000 0.548 146 E N -0.362 119.912 120.200 0.124 0.000 2.449 146 E HA 0.302 4.652 4.350 -0.000 0.000 0.278 146 E C -0.995 175.636 176.600 0.051 0.000 0.992 146 E CA -0.878 55.581 56.400 0.098 0.000 0.807 146 E CB 1.963 31.727 29.700 0.106 0.000 1.350 146 E HN -0.118 nan 8.360 nan 0.000 0.462 147 V N 1.903 121.815 119.914 -0.004 0.000 2.432 147 V HA 0.287 4.407 4.120 -0.000 0.000 0.271 147 V C 0.239 176.324 176.094 -0.014 0.000 1.046 147 V CA 0.057 62.347 62.300 -0.017 0.000 0.945 147 V CB 0.591 32.364 31.823 -0.083 0.000 0.992 147 V HN 0.808 nan 8.190 nan 0.000 0.471 148 T N 3.191 117.759 114.554 0.024 0.000 2.910 148 T HA 0.799 5.149 4.350 -0.000 0.000 0.287 148 T C -0.819 173.905 174.700 0.040 0.000 1.050 148 T CA -0.843 61.281 62.100 0.040 0.000 1.011 148 T CB 2.047 70.963 68.868 0.080 0.000 1.195 148 T HN 0.449 nan 8.240 nan 0.000 0.540 149 L N 1.194 122.456 121.223 0.064 0.000 2.406 149 L HA 0.733 5.073 4.340 -0.000 0.000 0.272 149 L C -1.757 175.211 176.870 0.164 0.000 0.980 149 L CA -1.102 53.764 54.840 0.043 0.000 0.831 149 L CB 1.445 43.431 42.059 -0.121 0.000 1.253 149 L HN 0.802 nan 8.230 nan 0.000 0.406 150 F N 5.580 125.576 119.950 0.076 0.000 2.427 150 F HA 0.656 5.182 4.527 -0.001 0.000 0.346 150 F C -1.353 174.593 175.800 0.244 0.000 1.120 150 F CA -0.370 57.689 58.000 0.098 0.000 1.033 150 F CB 1.223 40.238 39.000 0.024 0.000 1.126 150 F HN 0.386 nan 8.300 nan 0.000 0.462 151 F N 5.732 125.364 119.950 -0.530 0.000 2.639 151 F HA 0.210 4.737 4.527 -0.000 0.000 0.320 151 F C 0.027 175.686 175.800 -0.236 0.000 1.128 151 F CA -0.969 56.955 58.000 -0.126 0.000 1.037 151 F CB 1.225 40.354 39.000 0.216 0.000 1.288 151 F HN 0.654 nan 8.300 nan 0.000 0.463 152 N N 5.000 123.613 118.700 -0.145 0.000 2.696 152 N HA -0.263 4.476 4.740 -0.000 0.000 0.256 152 N C -0.311 175.113 175.510 -0.144 0.000 1.031 152 N CA 1.008 54.039 53.050 -0.031 0.000 0.730 152 N CB -0.516 38.105 38.487 0.222 0.000 0.894 152 N HN 0.900 nan 8.380 nan 0.000 0.544 153 N N -1.601 116.953 118.700 -0.244 0.000 2.800 153 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 153 N C -0.643 174.663 175.510 -0.340 0.000 1.078 153 N CA 1.439 54.402 53.050 -0.145 0.000 0.804 153 N CB -0.742 37.720 38.487 -0.041 0.000 1.135 153 N HN 0.666 nan 8.380 nan 0.000 0.565 154 R N -0.112 119.928 120.500 -0.766 0.000 2.686 154 R HA 0.574 4.914 4.340 -0.000 0.000 0.283 154 R C -0.854 174.843 176.300 -1.005 0.000 0.978 154 R CA -0.793 54.860 56.100 -0.745 0.000 0.897 154 R CB 1.930 31.777 30.300 -0.755 0.000 1.192 154 R HN 0.026 nan 8.270 nan 0.000 0.457 155 L N 3.084 123.948 121.223 -0.599 0.000 2.305 155 L HA 0.475 4.815 4.340 -0.000 0.000 0.284 155 L C -1.606 175.042 176.870 -0.370 0.000 1.013 155 L CA -0.299 54.379 54.840 -0.270 0.000 0.819 155 L CB 0.761 42.859 42.059 0.066 0.000 1.227 155 L HN 0.475 nan 8.230 nan 0.000 0.417 156 Y N 3.050 123.334 120.300 -0.025 0.000 2.528 156 Y HA 0.538 5.088 4.550 -0.000 0.000 0.335 156 Y C 0.221 176.100 175.900 -0.034 0.000 1.093 156 Y CA -0.782 57.298 58.100 -0.034 0.000 1.134 156 Y CB 1.058 39.487 38.460 -0.050 0.000 1.253 156 Y HN 0.514 nan 8.280 nan 0.000 0.478 157 R N 0.770 121.352 120.500 0.136 0.000 2.370 157 R HA 0.172 4.511 4.340 -0.000 0.000 0.309 157 R C 1.187 177.487 176.300 -0.001 0.000 1.059 157 R CA 0.596 56.721 56.100 0.040 0.000 0.981 157 R CB 0.333 30.640 30.300 0.011 0.000 0.972 157 R HN 1.037 nan 8.270 nan 0.000 0.437 158 G N 3.808 112.580 108.800 -0.047 0.000 2.529 158 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.219 158 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.219 158 G C 0.882 175.689 174.900 -0.154 0.000 1.177 158 G CA 1.094 46.128 45.100 -0.110 0.000 0.773 158 G HN 0.862 nan 8.290 nan 0.000 0.573 159 N N -0.324 118.266 118.700 -0.183 0.000 2.485 159 N HA 0.062 4.802 4.740 -0.000 0.000 0.199 159 N C 1.470 176.915 175.510 -0.109 0.000 1.236 159 N CA 0.161 53.100 53.050 -0.185 0.000 0.852 159 N CB 0.159 38.459 38.487 -0.312 0.000 1.018 159 N HN 0.182 nan 8.380 nan 0.000 0.457 160 R N -0.489 119.954 120.500 -0.095 0.000 2.476 160 R HA 0.142 4.482 4.340 -0.000 0.000 0.276 160 R C 0.161 176.398 176.300 -0.107 0.000 0.941 160 R CA 0.307 56.364 56.100 -0.072 0.000 1.088 160 R CB 0.143 30.422 30.300 -0.035 0.000 1.216 160 R HN 0.474 nan 8.270 nan 0.000 0.533 161 T N -1.295 113.176 114.554 -0.138 0.000 2.902 161 T HA 0.789 5.138 4.350 -0.000 0.000 0.280 161 T C -0.055 174.555 174.700 -0.150 0.000 0.992 161 T CA -0.608 61.385 62.100 -0.177 0.000 1.015 161 T CB 2.330 71.077 68.868 -0.201 0.000 1.044 161 T HN 0.103 nan 8.240 nan 0.000 0.520 162 A N 1.175 123.931 122.820 -0.107 0.000 2.589 162 A HA 0.621 4.941 4.320 -0.000 0.000 0.296 162 A C -0.627 176.891 177.584 -0.109 0.000 1.062 162 A CA -1.053 50.917 52.037 -0.112 0.000 0.686 162 A CB 1.340 20.237 19.000 -0.172 0.000 1.282 162 A HN 0.973 nan 8.150 nan 0.000 0.404 163 K N 1.649 121.927 120.400 -0.203 0.000 2.315 163 K HA 0.486 4.805 4.320 -0.000 0.000 0.291 163 K C 0.810 177.126 176.600 -0.474 0.000 1.074 163 K CA 0.522 56.421 56.287 -0.647 0.000 0.936 163 K CB 0.584 32.724 32.500 -0.600 0.000 1.049 163 K HN 0.805 nan 8.250 nan 0.000 0.471 164 A N 4.709 127.187 122.820 -0.570 0.000 2.115 164 A HA 0.074 4.394 4.320 -0.000 0.000 0.211 164 A C -0.086 177.045 177.584 -0.754 0.000 1.169 164 A CA 0.298 51.953 52.037 -0.635 0.000 0.787 164 A CB 0.184 18.728 19.000 -0.760 0.000 0.858 164 A HN 0.721 nan 8.150 nan 0.000 0.474 165 H N -0.825 118.096 119.070 -0.250 0.000 2.887 165 H HA 0.520 5.076 4.556 -0.000 0.000 0.300 165 H C 0.976 176.174 175.328 -0.217 0.000 1.038 165 H CA -0.084 55.852 56.048 -0.185 0.000 1.352 165 H CB 1.203 30.882 29.762 -0.139 0.000 1.473 165 H HN 0.234 nan 8.280 nan 0.000 0.503 166 A N 2.218 124.985 122.820 -0.089 0.000 1.972 166 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 166 A C 1.453 178.981 177.584 -0.093 0.000 1.169 166 A CA 1.511 53.482 52.037 -0.109 0.000 0.635 166 A CB 0.106 19.060 19.000 -0.076 0.000 0.810 166 A HN 0.575 nan 8.150 nan 0.000 0.446 167 D N -1.073 119.281 120.400 -0.076 0.000 2.407 167 D HA 0.155 4.795 4.640 -0.000 0.000 0.208 167 D C 0.913 177.106 176.300 -0.177 0.000 1.083 167 D CA 0.541 54.474 54.000 -0.112 0.000 0.844 167 D CB 0.357 41.103 40.800 -0.090 0.000 0.967 167 D HN 0.386 nan 8.370 nan 0.000 0.506 168 G N -0.255 108.473 108.800 -0.120 0.000 2.477 168 G HA2 0.269 4.229 3.960 -0.000 0.000 0.304 168 G HA3 0.269 4.229 3.960 -0.000 0.000 0.304 168 G C 0.157 175.012 174.900 -0.075 0.000 1.175 168 G CA -0.493 44.528 45.100 -0.132 0.000 0.907 168 G HN -0.116 nan 8.290 nan 0.000 0.509 169 F N -0.140 119.885 119.950 0.124 0.000 2.407 169 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 169 F C 1.856 177.853 175.800 0.329 0.000 1.097 169 F CA 0.689 58.820 58.000 0.219 0.000 1.422 169 F CB 0.249 39.324 39.000 0.125 0.000 1.067 169 F HN 0.411 nan 8.300 nan 0.000 0.539 170 D N -0.121 120.495 120.400 0.360 0.000 3.134 170 D HA 0.197 4.837 4.640 -0.000 0.000 0.248 170 D C 1.461 177.908 176.300 0.245 0.000 1.273 170 D CA 0.249 54.444 54.000 0.325 0.000 0.904 170 D CB -0.079 40.841 40.800 0.199 0.000 1.089 170 D HN 0.167 nan 8.370 nan 0.000 0.478 171 A N 0.231 123.123 122.820 0.120 0.000 1.978 171 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 171 A C 0.514 177.696 177.584 -0.669 0.000 1.170 171 A CA 0.630 52.466 52.037 -0.335 0.000 0.636 171 A CB -0.408 18.188 19.000 -0.673 0.000 0.810 171 A HN 0.336 nan 8.150 nan 0.000 0.448 172 F N -1.649 118.149 119.950 -0.253 0.000 2.470 172 F HA 0.664 5.191 4.527 -0.001 0.000 0.329 172 F C 0.449 176.011 175.800 -0.396 0.000 1.072 172 F CA -0.183 57.606 58.000 -0.352 0.000 0.989 172 F CB 1.723 40.477 39.000 -0.409 0.000 1.193 172 F HN 0.171 nan 8.300 nan 0.000 0.481 173 A N 0.785 123.402 122.820 -0.339 0.000 2.527 173 A HA 0.684 5.004 4.320 -0.000 0.000 0.293 173 A C -0.991 176.307 177.584 -0.476 0.000 1.117 173 A CA -0.641 51.151 52.037 -0.409 0.000 0.723 173 A CB 1.659 20.523 19.000 -0.227 0.000 1.313 173 A HN 0.568 nan 8.150 nan 0.000 0.411 174 S N 1.572 117.055 115.700 -0.362 0.000 2.158 174 S HA 0.427 4.897 4.470 -0.000 0.000 0.160 174 S C -1.557 172.999 174.600 -0.073 0.000 1.693 174 S CA -1.118 56.968 58.200 -0.190 0.000 1.251 174 S CB 0.494 63.669 63.200 -0.042 0.000 1.153 174 S HN 0.509 nan 8.310 nan 0.000 0.439 175 P HA -0.114 nan 4.420 nan 0.000 0.217 175 P C 0.348 177.637 177.300 -0.019 0.000 1.148 175 P CA 1.326 64.398 63.100 -0.045 0.000 0.834 175 P CB 0.076 31.740 31.700 -0.060 0.000 0.783 176 N N -0.894 117.795 118.700 -0.018 0.000 2.234 176 N HA 0.224 4.963 4.740 -0.000 0.000 0.227 176 N C -0.030 175.484 175.510 0.006 0.000 1.151 176 N CA -0.073 52.974 53.050 -0.004 0.000 0.865 176 N CB 0.873 39.356 38.487 -0.007 0.000 1.066 176 N HN 0.181 nan 8.380 nan 0.000 0.515 177 L N 0.456 121.688 121.223 0.016 0.000 2.565 177 L HA 0.493 4.832 4.340 -0.000 0.000 0.261 177 L C -2.782 174.124 176.870 0.061 0.000 0.932 177 L CA -1.375 53.483 54.840 0.030 0.000 0.878 177 L CB 2.466 44.540 42.059 0.025 0.000 1.333 177 L HN -0.201 nan 8.230 nan 0.000 0.409 178 P HA 0.302 nan 4.420 nan 0.000 0.271 178 P C -2.623 174.730 177.300 0.089 0.000 1.233 178 P CA -0.817 62.325 63.100 0.069 0.000 0.789 178 P CB -0.088 31.634 31.700 0.037 0.000 0.951 179 P HA 0.118 nan 4.420 nan 0.000 0.272 179 P C 0.470 177.746 177.300 -0.040 0.000 1.230 179 P CA 0.144 63.230 63.100 -0.022 0.000 0.788 179 P CB 0.366 31.954 31.700 -0.186 0.000 0.949 180 L N 0.247 121.431 121.223 -0.065 0.000 2.307 180 L HA 0.239 4.579 4.340 -0.000 0.000 0.211 180 L C 0.998 177.839 176.870 -0.048 0.000 1.099 180 L CA 0.676 55.499 54.840 -0.029 0.000 0.816 180 L CB -0.067 41.992 42.059 -0.000 0.000 0.952 180 L HN 0.290 nan 8.230 nan 0.000 0.455 181 L N -0.551 120.613 121.223 -0.098 0.000 2.506 181 L HA 0.450 4.790 4.340 -0.000 0.000 0.257 181 L C -1.698 175.090 176.870 -0.136 0.000 0.964 181 L CA -0.495 54.282 54.840 -0.105 0.000 0.836 181 L CB 2.678 44.675 42.059 -0.103 0.000 1.384 181 L HN -0.071 nan 8.230 nan 0.000 0.410 182 E N 2.897 123.031 120.200 -0.110 0.000 2.272 182 E HA 0.666 5.015 4.350 -0.000 0.000 0.269 182 E C -1.238 175.324 176.600 -0.062 0.000 0.877 182 E CA -0.922 55.419 56.400 -0.099 0.000 0.755 182 E CB 2.398 32.050 29.700 -0.079 0.000 1.192 182 E HN 0.666 nan 8.360 nan 0.000 0.422 183 A N 1.906 124.708 122.820 -0.030 0.000 2.304 183 A HA 0.832 5.151 4.320 -0.000 0.000 0.323 183 A C 0.008 177.575 177.584 -0.029 0.000 1.195 183 A CA 0.040 52.070 52.037 -0.011 0.000 0.826 183 A CB 1.324 20.361 19.000 0.061 0.000 1.184 183 A HN 0.699 nan 8.150 nan 0.000 0.496 184 G N 0.093 108.867 108.800 -0.043 0.000 3.137 184 G HA2 0.419 4.379 3.960 -0.000 0.000 0.196 184 G HA3 0.419 4.379 3.960 -0.000 0.000 0.196 184 G C 0.685 175.514 174.900 -0.118 0.000 1.135 184 G CA -0.224 44.835 45.100 -0.067 0.000 0.803 184 G HN 0.484 nan 8.290 nan 0.000 0.619 185 I N 0.854 121.311 120.570 -0.189 0.000 2.361 185 I HA -0.013 4.157 4.170 -0.000 0.000 0.251 185 I C 0.504 176.365 176.117 -0.427 0.000 1.133 185 I CA 1.005 62.097 61.300 -0.346 0.000 1.413 185 I CB -0.224 37.487 38.000 -0.481 0.000 1.073 185 I HN 0.174 nan 8.210 nan 0.000 0.424 186 H N -0.198 118.854 119.070 -0.030 0.000 2.731 186 H HA 0.492 5.048 4.556 -0.001 0.000 0.368 186 H C -0.461 174.850 175.328 -0.028 0.000 1.168 186 H CA -0.924 55.115 56.048 -0.014 0.000 1.181 186 H CB 2.033 31.796 29.762 0.001 0.000 1.743 186 H HN -0.106 nan 8.280 nan 0.000 0.547 187 I N 2.141 122.779 120.570 0.114 0.000 2.312 187 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 187 I C 0.609 176.691 176.117 -0.059 0.000 1.031 187 I CA -0.105 61.162 61.300 -0.055 0.000 1.293 187 I CB 0.526 38.389 38.000 -0.228 0.000 1.403 187 I HN 0.165 nan 8.210 nan 0.000 0.484 188 R N 6.247 126.710 120.500 -0.062 0.000 2.589 188 R HA 0.600 4.939 4.340 -0.000 0.000 0.293 188 R C -0.813 175.452 176.300 -0.059 0.000 0.963 188 R CA -0.796 55.287 56.100 -0.028 0.000 0.905 188 R CB 1.317 31.619 30.300 0.003 0.000 1.144 188 R HN 0.530 nan 8.270 nan 0.000 0.459 189 R N 3.140 123.631 120.500 -0.015 0.000 2.474 189 R HA 0.409 4.749 4.340 -0.000 0.000 0.295 189 R C -0.576 175.725 176.300 0.002 0.000 0.980 189 R CA -0.478 55.619 56.100 -0.005 0.000 0.934 189 R CB 1.269 31.600 30.300 0.051 0.000 1.101 189 R HN 0.413 nan 8.270 nan 0.000 0.469 190 L N 2.516 123.736 121.223 -0.005 0.000 2.360 190 L HA 0.308 4.647 4.340 -0.000 0.000 0.271 190 L C 0.759 177.634 176.870 0.008 0.000 1.057 190 L CA -0.814 54.026 54.840 -0.000 0.000 0.803 190 L CB 1.002 43.058 42.059 -0.006 0.000 1.207 190 L HN 0.766 nan 8.230 nan 0.000 0.445 191 N N -0.003 118.702 118.700 0.009 0.000 2.623 191 N HA -0.021 4.719 4.740 -0.000 0.000 0.263 191 N C -0.181 175.332 175.510 0.006 0.000 1.218 191 N CA -0.307 52.748 53.050 0.009 0.000 0.949 191 N CB -0.401 38.092 38.487 0.009 0.000 1.270 191 N HN 0.469 nan 8.380 nan 0.000 0.507 192 T N 3.554 118.111 114.554 0.006 0.000 2.902 192 T HA 0.100 4.449 4.350 -0.000 0.000 0.301 192 T C -1.929 172.768 174.700 -0.005 0.000 1.012 192 T CA -0.571 61.531 62.100 0.003 0.000 1.151 192 T CB 0.596 69.468 68.868 0.006 0.000 0.946 192 T HN 0.384 nan 8.240 nan 0.000 0.542 193 P HA 0.135 nan 4.420 nan 0.000 0.266 193 P C -2.398 174.880 177.300 -0.038 0.000 1.193 193 P CA -1.090 61.999 63.100 -0.019 0.000 0.770 193 P CB -0.282 31.409 31.700 -0.015 0.000 0.836 194 P HA 0.218 nan 4.420 nan 0.000 0.275 194 P C -0.570 176.646 177.300 -0.141 0.000 1.228 194 P CA -0.240 62.790 63.100 -0.117 0.000 0.786 194 P CB 0.768 32.391 31.700 -0.129 0.000 0.927 195 A N 4.224 126.917 122.820 -0.211 0.000 2.271 195 A HA 0.595 4.914 4.320 -0.000 0.000 0.288 195 A C -2.224 175.225 177.584 -0.225 0.000 1.094 195 A CA -1.680 50.258 52.037 -0.165 0.000 0.828 195 A CB -1.001 17.931 19.000 -0.112 0.000 1.091 195 A HN 0.405 nan 8.150 nan 0.000 0.493 196 P HA 0.224 nan 4.420 nan 0.000 0.267 196 P C -0.808 176.562 177.300 0.116 0.000 1.205 196 P CA 0.718 63.814 63.100 -0.006 0.000 0.765 196 P CB 0.156 31.877 31.700 0.035 0.000 0.828 197 H N 0.549 119.630 119.070 0.019 0.000 2.637 197 H HA 0.545 5.101 4.556 -0.000 0.000 0.363 197 H C 0.584 175.929 175.328 0.030 0.000 1.131 197 H CA -1.155 54.906 56.048 0.022 0.000 1.183 197 H CB 1.963 31.739 29.762 0.025 0.000 1.637 197 H HN 0.532 nan 8.280 nan 0.000 0.531 198 G N 0.882 109.755 108.800 0.121 0.000 2.671 198 G HA2 0.426 4.386 3.960 -0.000 0.000 0.275 198 G HA3 0.426 4.386 3.960 -0.000 0.000 0.275 198 G C -0.810 174.118 174.900 0.047 0.000 1.368 198 G CA -0.514 44.630 45.100 0.074 0.000 1.044 198 G HN 0.659 nan 8.290 nan 0.000 0.543 199 E N -1.534 118.688 120.200 0.036 0.000 2.366 199 E HA 0.596 4.946 4.350 -0.000 0.000 0.278 199 E C -0.036 176.579 176.600 0.026 0.000 0.923 199 E CA -0.202 56.217 56.400 0.031 0.000 0.761 199 E CB 1.250 30.974 29.700 0.040 0.000 1.231 199 E HN 1.994 nan 8.360 nan 0.000 0.443 200 G N 1.324 110.142 108.800 0.031 0.000 2.447 200 G HA2 -0.126 3.833 3.960 -0.000 0.000 0.220 200 G HA3 -0.126 3.833 3.960 -0.000 0.000 0.220 200 G C -0.896 174.027 174.900 0.039 0.000 1.261 200 G CA -0.592 44.527 45.100 0.032 0.000 1.000 200 G HN 0.513 nan 8.290 nan 0.000 0.515 201 E N -0.031 120.188 120.200 0.032 0.000 2.404 201 E HA 0.240 4.590 4.350 -0.000 0.000 0.261 201 E C 0.920 177.478 176.600 -0.069 0.000 1.074 201 E CA -0.443 55.976 56.400 0.031 0.000 0.917 201 E CB 0.962 30.679 29.700 0.028 0.000 0.965 201 E HN 0.538 nan 8.360 nan 0.000 0.433 202 L N 3.780 124.879 121.223 -0.206 0.000 2.525 202 L HA 0.059 4.398 4.340 -0.000 0.000 0.278 202 L C -0.130 176.578 176.870 -0.271 0.000 1.218 202 L CA 0.498 55.086 54.840 -0.419 0.000 0.878 202 L CB 0.180 41.617 42.059 -1.035 0.000 1.127 202 L HN 0.404 nan 8.230 nan 0.000 0.492 203 I N 4.905 125.332 120.570 -0.238 0.000 2.465 203 I HA 0.269 4.439 4.170 -0.000 0.000 0.291 203 I C -0.534 175.424 176.117 -0.266 0.000 1.014 203 I CA -0.733 60.428 61.300 -0.232 0.000 1.093 203 I CB 2.173 40.029 38.000 -0.241 0.000 1.267 203 I HN 0.212 nan 8.210 nan 0.000 0.431 204 V N 5.490 125.273 119.914 -0.218 0.000 2.370 204 V HA 0.256 4.376 4.120 -0.000 0.000 0.279 204 V C -0.082 175.936 176.094 -0.126 0.000 1.029 204 V CA -0.614 61.606 62.300 -0.134 0.000 0.870 204 V CB 0.976 32.765 31.823 -0.057 0.000 0.984 204 V HN 0.537 nan 8.190 nan 0.000 0.451 205 H N 6.595 125.733 119.070 0.114 0.000 2.820 205 H HA 0.284 4.840 4.556 -0.000 0.000 0.278 205 H C -2.196 173.241 175.328 0.182 0.000 1.142 205 H CA -1.780 54.379 56.048 0.186 0.000 1.346 205 H CB 1.265 31.263 29.762 0.394 0.000 1.438 205 H HN 0.479 nan 8.280 nan 0.000 0.473 206 P HA 0.135 nan 4.420 nan 0.000 0.272 206 P C 0.251 177.661 177.300 0.184 0.000 1.230 206 P CA -0.252 62.949 63.100 0.168 0.000 0.788 206 P CB 1.482 33.245 31.700 0.105 0.000 0.949 207 I N -3.001 117.671 120.570 0.171 0.000 2.892 207 I HA 0.769 4.939 4.170 -0.000 0.000 0.306 207 I C -0.679 175.508 176.117 0.116 0.000 1.078 207 I CA -0.805 60.600 61.300 0.176 0.000 1.032 207 I CB 2.499 40.663 38.000 0.274 0.000 1.229 207 I HN 0.216 nan 8.210 nan 0.000 0.435 208 T N 2.641 117.260 114.554 0.108 0.000 2.903 208 T HA 0.554 4.903 4.350 -0.000 0.000 0.299 208 T C -2.804 171.946 174.700 0.083 0.000 1.093 208 T CA -1.527 60.613 62.100 0.067 0.000 1.002 208 T CB 1.893 70.785 68.868 0.040 0.000 1.127 208 T HN 0.537 nan 8.240 nan 0.000 0.488 209 P HA 0.064 nan 4.420 nan 0.000 0.261 209 P C -1.170 176.147 177.300 0.030 0.000 1.158 209 P CA 0.399 63.531 63.100 0.054 0.000 0.758 209 P CB 0.236 31.945 31.700 0.015 0.000 0.763 210 Q N 3.797 123.603 119.800 0.010 0.000 2.269 210 Q HA 0.295 4.634 4.340 -0.000 0.000 0.263 210 Q C -2.528 173.408 176.000 -0.107 0.000 0.983 210 Q CA -1.881 53.852 55.803 -0.117 0.000 0.777 210 Q CB 1.988 30.535 28.738 -0.318 0.000 1.273 210 Q HN 0.345 nan 8.270 nan 0.000 0.440 211 P HA 0.336 nan 4.420 nan 0.000 0.281 211 P C -0.512 176.775 177.300 -0.022 0.000 1.286 211 P CA 0.011 63.099 63.100 -0.021 0.000 0.772 211 P CB 0.680 32.372 31.700 -0.012 0.000 0.862 212 I N 2.417 122.995 120.570 0.013 0.000 2.545 212 I HA 0.477 4.646 4.170 -0.000 0.000 0.292 212 I C 0.679 176.866 176.117 0.117 0.000 1.040 212 I CA -0.809 60.515 61.300 0.041 0.000 1.068 212 I CB 2.567 40.583 38.000 0.027 0.000 1.251 212 I HN 0.302 nan 8.210 nan 0.000 0.424 213 G N 4.540 113.435 108.800 0.158 0.000 2.371 213 G HA2 0.604 4.563 3.960 -0.000 0.000 0.326 213 G HA3 0.604 4.563 3.960 -0.000 0.000 0.326 213 G C -0.993 174.024 174.900 0.195 0.000 1.127 213 G CA -0.378 44.900 45.100 0.297 0.000 0.885 213 G HN 0.328 nan 8.290 nan 0.000 0.477 214 V N 2.729 122.790 119.914 0.245 0.000 2.304 214 V HA 0.333 4.453 4.120 -0.000 0.000 0.278 214 V C 0.022 176.159 176.094 0.072 0.000 1.018 214 V CA -0.782 61.593 62.300 0.125 0.000 0.814 214 V CB 1.038 32.952 31.823 0.151 0.000 1.021 214 V HN 0.616 nan 8.190 nan 0.000 0.440 215 V N 4.885 124.710 119.914 -0.149 0.000 2.427 215 V HA 0.598 4.718 4.120 -0.000 0.000 0.286 215 V C 0.292 176.353 176.094 -0.055 0.000 1.034 215 V CA 0.336 62.494 62.300 -0.236 0.000 0.893 215 V CB 1.958 33.404 31.823 -0.627 0.000 0.982 215 V HN 0.847 nan 8.190 nan 0.000 0.452 216 T N 8.571 123.167 114.554 0.070 0.000 2.799 216 T HA 0.518 4.868 4.350 -0.000 0.000 0.286 216 T C -0.129 174.663 174.700 0.154 0.000 0.973 216 T CA -0.267 61.898 62.100 0.109 0.000 1.035 216 T CB 0.749 69.710 68.868 0.155 0.000 0.932 216 T HN 0.533 nan 8.240 nan 0.000 0.469 217 I N 5.161 125.698 120.570 -0.054 0.000 2.371 217 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 217 I C -0.226 175.821 176.117 -0.117 0.000 1.028 217 I CA -0.639 60.489 61.300 -0.287 0.000 1.345 217 I CB -0.135 37.464 38.000 -0.669 0.000 1.407 217 I HN 0.700 nan 8.210 nan 0.000 0.501 218 Y N 4.596 124.870 120.300 -0.044 0.000 2.609 218 Y HA 0.656 5.206 4.550 -0.000 0.000 0.336 218 Y C -3.052 172.949 175.900 0.170 0.000 1.129 218 Y CA -3.346 54.853 58.100 0.164 0.000 1.040 218 Y CB 0.282 38.803 38.460 0.102 0.000 1.310 218 Y HN 0.299 nan 8.280 nan 0.000 0.460 219 P HA 0.263 nan 4.420 nan 0.000 0.263 219 P C 0.758 178.110 177.300 0.087 0.000 1.195 219 P CA 2.209 65.382 63.100 0.121 0.000 0.762 219 P CB 0.666 32.429 31.700 0.106 0.000 0.799 220 G N 3.234 112.021 108.800 -0.022 0.000 2.213 220 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 220 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 220 G C 0.245 175.084 174.900 -0.102 0.000 0.992 220 G CA -0.347 44.750 45.100 -0.005 0.000 0.632 220 G HN 0.606 nan 8.290 nan 0.000 0.511 221 I N 2.724 123.068 120.570 -0.378 0.000 2.648 221 I HA 0.464 4.633 4.170 -0.000 0.000 0.284 221 I C 0.915 176.962 176.117 -0.115 0.000 1.153 221 I CA 0.578 61.627 61.300 -0.419 0.000 1.426 221 I CB 0.837 38.367 38.000 -0.784 0.000 1.381 221 I HN 0.472 nan 8.210 nan 0.000 0.571 222 S N 5.498 121.215 115.700 0.030 0.000 2.715 222 S HA 0.638 5.108 4.470 -0.000 0.000 0.307 222 S C 0.760 175.480 174.600 0.201 0.000 1.119 222 S CA -0.242 58.034 58.200 0.127 0.000 0.937 222 S CB 1.517 64.763 63.200 0.077 0.000 1.150 222 S HN 0.760 nan 8.310 nan 0.000 0.521 223 A N 0.675 123.601 122.820 0.177 0.000 1.933 223 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 223 A C 1.589 179.174 177.584 0.003 0.000 1.175 223 A CA 1.989 54.046 52.037 0.034 0.000 0.628 223 A CB -1.322 17.692 19.000 0.023 0.000 0.814 223 A HN 0.835 nan 8.150 nan 0.000 0.444 224 D N -0.188 120.236 120.400 0.041 0.000 2.123 224 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 224 D C 2.016 178.358 176.300 0.070 0.000 0.992 224 D CA 1.427 55.453 54.000 0.043 0.000 0.833 224 D CB -0.534 40.295 40.800 0.048 0.000 0.954 224 D HN 0.217 nan 8.370 nan 0.000 0.455 225 V N 0.529 120.502 119.914 0.098 0.000 2.324 225 V HA -0.233 3.887 4.120 -0.000 0.000 0.250 225 V C 2.579 178.802 176.094 0.214 0.000 1.060 225 V CA 1.201 63.600 62.300 0.166 0.000 1.042 225 V CB -0.520 31.405 31.823 0.169 0.000 0.650 225 V HN 0.088 nan 8.190 nan 0.000 0.450 226 V N -0.105 119.850 119.914 0.068 0.000 2.358 226 V HA -0.227 3.892 4.120 -0.000 0.000 0.246 226 V C 2.536 178.667 176.094 0.061 0.000 1.047 226 V CA 2.187 64.472 62.300 -0.025 0.000 1.035 226 V CB -0.834 30.811 31.823 -0.298 0.000 0.658 226 V HN 0.494 nan 8.190 nan 0.000 0.452 227 R N 0.567 121.079 120.500 0.020 0.000 2.170 227 R HA -0.252 4.088 4.340 -0.000 0.000 0.242 227 R C 2.091 178.432 176.300 0.067 0.000 1.145 227 R CA 2.053 58.166 56.100 0.023 0.000 0.984 227 R CB -0.359 29.944 30.300 0.005 0.000 0.869 227 R HN 0.618 nan 8.270 nan 0.000 0.455 228 N N -0.133 118.637 118.700 0.117 0.000 2.084 228 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 228 N C 1.271 176.815 175.510 0.056 0.000 1.030 228 N CA 1.538 54.632 53.050 0.074 0.000 0.849 228 N CB -0.272 38.255 38.487 0.068 0.000 1.012 228 N HN 0.126 nan 8.380 nan 0.000 0.423 229 F N 0.074 120.015 119.950 -0.016 0.000 2.250 229 F HA -0.014 4.513 4.527 -0.000 0.000 0.301 229 F C 1.439 177.224 175.800 -0.025 0.000 1.077 229 F CA 0.460 58.450 58.000 -0.015 0.000 1.348 229 F CB -0.275 38.716 39.000 -0.016 0.000 1.040 229 F HN 0.080 nan 8.300 nan 0.000 0.509 230 L N -0.053 121.253 121.223 0.137 0.000 2.675 230 L HA 0.002 4.342 4.340 -0.000 0.000 0.238 230 L C 2.457 179.341 176.870 0.023 0.000 1.155 230 L CA 0.808 55.682 54.840 0.057 0.000 0.881 230 L CB -1.753 40.321 42.059 0.025 0.000 1.008 230 L HN 0.081 nan 8.230 nan 0.000 0.443 231 R N 0.147 120.653 120.500 0.009 0.000 2.148 231 R HA -0.071 4.268 4.340 -0.000 0.000 0.230 231 R C 2.004 178.295 176.300 -0.015 0.000 1.120 231 R CA 3.134 59.223 56.100 -0.017 0.000 0.902 231 R CB -1.148 29.122 30.300 -0.049 0.000 0.839 231 R HN 0.471 nan 8.270 nan 0.000 0.431 232 Q N -2.655 117.134 119.800 -0.018 0.000 1.647 232 Q HA 0.155 4.494 4.340 -0.000 0.000 0.172 232 Q C -1.516 174.476 176.000 -0.014 0.000 0.646 232 Q CA 0.270 56.064 55.803 -0.015 0.000 0.718 232 Q CB -0.372 28.354 28.738 -0.020 0.000 1.190 232 Q HN 0.664 nan 8.270 nan 0.000 0.379 233 P HA 0.553 nan 4.420 nan 0.000 0.214 233 P C -0.909 176.395 177.300 0.007 0.000 1.807 233 P CA 0.073 63.165 63.100 -0.013 0.000 0.921 233 P CB 0.161 31.844 31.700 -0.028 0.000 1.835 234 V N 1.323 121.243 119.914 0.011 0.000 2.697 234 V HA 0.211 4.331 4.120 -0.000 0.000 0.300 234 V C 0.648 176.742 176.094 0.001 0.000 1.115 234 V CA -0.381 61.933 62.300 0.024 0.000 0.912 234 V CB 2.546 34.410 31.823 0.068 0.000 1.024 234 V HN 0.024 nan 8.190 nan 0.000 0.431 235 K N 2.399 122.789 120.400 -0.015 0.000 2.412 235 K HA 0.692 5.012 4.320 -0.000 0.000 0.202 235 K C 0.224 176.803 176.600 -0.034 0.000 1.102 235 K CA 0.559 56.827 56.287 -0.031 0.000 1.027 235 K CB 1.716 34.187 32.500 -0.049 0.000 0.931 235 K HN 0.752 nan 8.250 nan 0.000 0.557 236 A N 1.017 123.822 122.820 -0.025 0.000 2.594 236 A HA 0.667 4.987 4.320 -0.000 0.000 0.295 236 A C -2.171 175.413 177.584 -0.001 0.000 1.071 236 A CA -0.637 51.386 52.037 -0.024 0.000 0.685 236 A CB 1.504 20.480 19.000 -0.040 0.000 1.285 236 A HN 0.049 nan 8.150 nan 0.000 0.405 237 L N 1.549 122.763 121.223 -0.015 0.000 2.438 237 L HA 0.679 5.019 4.340 -0.000 0.000 0.270 237 L C -1.304 175.545 176.870 -0.035 0.000 0.972 237 L CA -0.157 54.668 54.840 -0.025 0.000 0.831 237 L CB 1.476 43.495 42.059 -0.067 0.000 1.273 237 L HN 0.633 nan 8.230 nan 0.000 0.405 238 I N 5.665 126.222 120.570 -0.021 0.000 2.336 238 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 238 I C -0.680 175.409 176.117 -0.046 0.000 0.991 238 I CA -0.531 60.761 61.300 -0.013 0.000 1.227 238 I CB 1.245 39.264 38.000 0.031 0.000 1.366 238 I HN 0.400 nan 8.210 nan 0.000 0.466 239 L N 7.141 128.336 121.223 -0.047 0.000 2.272 239 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 239 L C 0.160 177.002 176.870 -0.047 0.000 1.032 239 L CA -0.634 54.170 54.840 -0.061 0.000 0.810 239 L CB 0.894 42.924 42.059 -0.049 0.000 1.205 239 L HN 0.509 nan 8.230 nan 0.000 0.422 240 R N 2.355 122.826 120.500 -0.049 0.000 2.870 240 R HA 0.281 4.621 4.340 -0.000 0.000 0.254 240 R C -0.258 175.982 176.300 -0.100 0.000 1.392 240 R CA -0.248 55.829 56.100 -0.039 0.000 1.322 240 R CB 0.625 30.923 30.300 -0.003 0.000 1.205 240 R HN 0.579 nan 8.270 nan 0.000 0.597 241 S N 1.244 116.874 115.700 -0.116 0.000 2.655 241 S HA 0.249 4.719 4.470 -0.000 0.000 0.265 241 S C 0.008 174.529 174.600 -0.131 0.000 1.240 241 S CA -0.549 57.520 58.200 -0.218 0.000 0.986 241 S CB 0.490 63.609 63.200 -0.135 0.000 0.985 241 S HN 0.325 nan 8.310 nan 0.000 0.562 242 Y N 0.936 121.226 120.300 -0.016 0.000 2.326 242 Y HA 0.399 4.949 4.550 -0.000 0.000 0.333 242 Y C 1.766 177.659 175.900 -0.013 0.000 1.240 242 Y CA 0.227 58.318 58.100 -0.014 0.000 1.365 242 Y CB -0.155 38.289 38.460 -0.027 0.000 1.289 242 Y HN 0.980 nan 8.280 nan 0.000 0.548 243 G N 0.859 109.760 108.800 0.168 0.000 2.698 243 G HA2 -0.407 3.552 3.960 -0.000 0.000 0.346 243 G HA3 -0.407 3.552 3.960 -0.000 0.000 0.346 243 G C 0.781 175.715 174.900 0.056 0.000 1.287 243 G CA 1.200 46.350 45.100 0.083 0.000 0.990 243 G HN 1.227 nan 8.290 nan 0.000 0.545 244 V N -1.179 118.760 119.914 0.043 0.000 3.544 244 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 244 V C 1.538 177.647 176.094 0.025 0.000 1.256 244 V CA 0.920 63.237 62.300 0.028 0.000 1.232 244 V CB -0.571 31.264 31.823 0.020 0.000 1.065 244 V HN 2.737 nan 8.190 nan 0.000 0.423 245 G N 0.247 109.065 108.800 0.031 0.000 2.181 245 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.152 245 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.152 245 G C -0.356 174.552 174.900 0.014 0.000 1.026 245 G CA -0.182 44.927 45.100 0.014 0.000 0.699 245 G HN 0.566 nan 8.290 nan 0.000 0.497 246 N N 0.488 119.214 118.700 0.043 0.000 2.487 246 N HA 0.796 5.536 4.740 -0.000 0.000 0.292 246 N C 0.193 175.707 175.510 0.007 0.000 1.108 246 N CA 0.616 53.697 53.050 0.051 0.000 0.956 246 N CB 2.014 40.561 38.487 0.100 0.000 1.176 246 N HN 0.899 nan 8.380 nan 0.000 0.484 247 A N 1.474 124.265 122.820 -0.049 0.000 2.569 247 A HA 0.671 4.991 4.320 -0.000 0.000 0.290 247 A C -2.694 174.759 177.584 -0.218 0.000 1.136 247 A CA -1.190 50.721 52.037 -0.211 0.000 0.710 247 A CB 0.893 19.747 19.000 -0.242 0.000 1.303 247 A HN 0.460 nan 8.150 nan 0.000 0.413 248 P HA 0.083 nan 4.420 nan 0.000 0.265 248 P C -0.590 176.558 177.300 -0.254 0.000 1.187 248 P CA 0.468 63.363 63.100 -0.342 0.000 0.766 248 P CB 0.563 31.960 31.700 -0.506 0.000 0.820 249 Q N 0.701 120.440 119.800 -0.102 0.000 2.188 249 Q HA 0.048 4.388 4.340 -0.000 0.000 0.212 249 Q C 0.259 176.266 176.000 0.012 0.000 0.846 249 Q CA -0.340 55.450 55.803 -0.021 0.000 0.989 249 Q CB -0.142 28.591 28.738 -0.009 0.000 1.114 249 Q HN 0.610 nan 8.270 nan 0.000 0.488 250 N N -0.236 118.467 118.700 0.005 0.000 2.441 250 N HA -0.068 4.671 4.740 -0.000 0.000 0.251 250 N C 0.611 176.168 175.510 0.079 0.000 1.242 250 N CA -0.114 52.957 53.050 0.034 0.000 0.898 250 N CB 0.763 39.267 38.487 0.027 0.000 1.100 250 N HN -0.241 nan 8.380 nan 0.000 0.443 251 K N 1.992 122.426 120.400 0.056 0.000 2.152 251 K HA -0.081 4.239 4.320 -0.000 0.000 0.206 251 K C 1.740 178.377 176.600 0.062 0.000 1.048 251 K CA 1.563 57.882 56.287 0.054 0.000 0.933 251 K CB -0.758 31.761 32.500 0.031 0.000 0.721 251 K HN 0.724 nan 8.250 nan 0.000 0.447 252 A N -0.139 122.722 122.820 0.070 0.000 1.858 252 A HA -0.150 4.169 4.320 -0.000 0.000 0.216 252 A C 2.209 179.836 177.584 0.072 0.000 1.190 252 A CA 1.630 53.702 52.037 0.059 0.000 0.617 252 A CB -0.981 18.056 19.000 0.062 0.000 0.827 252 A HN 0.443 nan 8.150 nan 0.000 0.443 253 F N 0.509 120.443 119.950 -0.026 0.000 2.134 253 F HA -0.138 4.388 4.527 -0.000 0.000 0.299 253 F C 1.941 177.718 175.800 -0.037 0.000 1.097 253 F CA 1.791 59.769 58.000 -0.038 0.000 1.264 253 F CB -0.184 38.786 39.000 -0.049 0.000 1.001 253 F HN 0.135 nan 8.300 nan 0.000 0.479 254 L N -0.321 121.008 121.223 0.176 0.000 2.141 254 L HA -0.211 4.128 4.340 -0.000 0.000 0.209 254 L C 2.411 179.269 176.870 -0.019 0.000 1.094 254 L CA 1.185 56.074 54.840 0.081 0.000 0.763 254 L CB -0.753 41.364 42.059 0.097 0.000 0.908 254 L HN 0.233 nan 8.230 nan 0.000 0.437 255 Q N -0.514 119.273 119.800 -0.021 0.000 2.123 255 Q HA -0.166 4.174 4.340 -0.000 0.000 0.199 255 Q C 2.107 178.060 176.000 -0.077 0.000 0.966 255 Q CA 0.833 56.614 55.803 -0.036 0.000 0.845 255 Q CB 0.045 28.772 28.738 -0.019 0.000 0.907 255 Q HN 0.389 nan 8.270 nan 0.000 0.439 256 E N 0.872 120.995 120.200 -0.129 0.000 2.077 256 E HA -0.142 4.207 4.350 -0.000 0.000 0.193 256 E C 2.061 178.544 176.600 -0.195 0.000 0.989 256 E CA 0.876 57.172 56.400 -0.174 0.000 0.800 256 E CB -0.063 29.480 29.700 -0.261 0.000 0.746 256 E HN 0.365 nan 8.360 nan 0.000 0.452 257 L N 0.420 121.497 121.223 -0.243 0.000 2.056 257 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 257 L C 2.683 179.489 176.870 -0.107 0.000 1.078 257 L CA 1.001 55.724 54.840 -0.195 0.000 0.749 257 L CB -0.327 41.620 42.059 -0.186 0.000 0.901 257 L HN 0.106 nan 8.230 nan 0.000 0.433 258 Q N 0.638 120.390 119.800 -0.079 0.000 2.119 258 Q HA -0.209 4.131 4.340 -0.000 0.000 0.201 258 Q C 1.948 177.919 176.000 -0.049 0.000 0.972 258 Q CA 1.643 57.416 55.803 -0.050 0.000 0.847 258 Q CB -0.014 28.703 28.738 -0.034 0.000 0.903 258 Q HN 0.446 nan 8.270 nan 0.000 0.433 259 E N -0.395 119.772 120.200 -0.056 0.000 2.077 259 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 259 E C 1.906 178.478 176.600 -0.047 0.000 0.989 259 E CA 0.864 57.236 56.400 -0.046 0.000 0.800 259 E CB -0.236 29.436 29.700 -0.047 0.000 0.746 259 E HN 0.491 nan 8.360 nan 0.000 0.452 260 A N 1.056 123.839 122.820 -0.062 0.000 1.883 260 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 260 A C 2.364 179.921 177.584 -0.045 0.000 1.186 260 A CA 1.819 53.823 52.037 -0.055 0.000 0.624 260 A CB -0.540 18.415 19.000 -0.075 0.000 0.822 260 A HN 0.117 nan 8.150 nan 0.000 0.444 261 S N -0.151 115.521 115.700 -0.047 0.000 2.402 261 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 261 S C 1.471 176.052 174.600 -0.031 0.000 1.021 261 S CA 1.195 59.373 58.200 -0.038 0.000 0.974 261 S CB -0.382 62.796 63.200 -0.036 0.000 0.800 261 S HN 0.575 nan 8.310 nan 0.000 0.484 262 D N 1.191 121.573 120.400 -0.030 0.000 2.264 262 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 262 D C 1.652 177.938 176.300 -0.023 0.000 0.966 262 D CA 0.722 54.708 54.000 -0.025 0.000 0.864 262 D CB -0.093 40.693 40.800 -0.024 0.000 0.933 262 D HN 0.315 nan 8.370 nan 0.000 0.499 263 R N -0.633 119.852 120.500 -0.025 0.000 2.310 263 R HA 0.215 4.555 4.340 -0.000 0.000 0.202 263 R C 1.102 177.388 176.300 -0.023 0.000 0.933 263 R CA 0.507 56.594 56.100 -0.022 0.000 1.054 263 R CB 0.506 30.793 30.300 -0.022 0.000 0.985 263 R HN 0.121 nan 8.270 nan 0.000 0.489 264 G N 1.351 110.136 108.800 -0.025 0.000 2.157 264 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.239 264 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.239 264 G C 0.181 175.063 174.900 -0.029 0.000 0.982 264 G CA -0.398 44.686 45.100 -0.026 0.000 0.650 264 G HN 0.221 nan 8.290 nan 0.000 0.527 265 I N 1.201 121.753 120.570 -0.030 0.000 2.441 265 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 265 I C 0.828 176.925 176.117 -0.035 0.000 1.049 265 I CA -0.702 60.580 61.300 -0.031 0.000 1.381 265 I CB 1.519 39.502 38.000 -0.028 0.000 1.409 265 I HN -0.127 nan 8.210 nan 0.000 0.523 266 V N 7.779 127.671 119.914 -0.036 0.000 2.389 266 V HA 0.126 4.246 4.120 -0.000 0.000 0.264 266 V C 0.173 176.245 176.094 -0.036 0.000 1.049 266 V CA -0.394 61.883 62.300 -0.037 0.000 0.932 266 V CB 1.058 32.856 31.823 -0.041 0.000 1.011 266 V HN 0.375 nan 8.190 nan 0.000 0.475 267 V N 6.591 126.482 119.914 -0.037 0.000 2.347 267 V HA 0.410 4.530 4.120 -0.000 0.000 0.280 267 V C -0.024 176.051 176.094 -0.032 0.000 1.021 267 V CA -0.464 61.811 62.300 -0.042 0.000 0.847 267 V CB 1.649 33.440 31.823 -0.053 0.000 0.990 267 V HN 0.588 nan 8.190 nan 0.000 0.444 268 V N 4.173 124.071 119.914 -0.028 0.000 2.459 268 V HA 0.440 4.560 4.120 -0.000 0.000 0.295 268 V C -0.076 176.007 176.094 -0.017 0.000 1.029 268 V CA -0.768 61.521 62.300 -0.019 0.000 0.874 268 V CB 1.938 33.753 31.823 -0.013 0.000 0.985 268 V HN 0.859 nan 8.190 nan 0.000 0.438 269 N N 4.567 123.260 118.700 -0.013 0.000 2.422 269 N HA 0.614 5.354 4.740 -0.000 0.000 0.266 269 N C -1.031 174.474 175.510 -0.008 0.000 1.007 269 N CA -0.152 52.891 53.050 -0.013 0.000 0.941 269 N CB 0.688 39.171 38.487 -0.008 0.000 1.115 269 N HN 0.644 nan 8.380 nan 0.000 0.492 270 L N 0.504 121.721 121.223 -0.011 0.000 2.279 270 L HA 0.555 4.895 4.340 -0.000 0.000 0.262 270 L C 0.533 177.398 176.870 -0.007 0.000 1.019 270 L CA -1.103 53.734 54.840 -0.004 0.000 0.823 270 L CB 1.887 43.946 42.059 0.001 0.000 1.358 270 L HN 0.353 nan 8.230 nan 0.000 0.432 271 T N -0.725 113.829 114.554 0.001 0.000 2.882 271 T HA 0.158 4.508 4.350 -0.000 0.000 0.287 271 T C 0.640 175.346 174.700 0.009 0.000 0.992 271 T CA -0.429 61.676 62.100 0.009 0.000 1.076 271 T CB 1.191 70.069 68.868 0.016 0.000 0.961 271 T HN 0.747 nan 8.240 nan 0.000 0.490 272 Q N 2.164 121.976 119.800 0.020 0.000 2.451 272 Q HA 0.118 4.458 4.340 -0.000 0.000 0.206 272 Q C 0.532 176.550 176.000 0.029 0.000 0.947 272 Q CA 0.065 55.884 55.803 0.026 0.000 0.937 272 Q CB -0.312 28.452 28.738 0.043 0.000 1.025 272 Q HN 0.548 nan 8.270 nan 0.000 0.511 273 C N 1.114 120.432 119.300 0.030 0.000 2.700 273 C HA 0.097 4.557 4.460 -0.000 0.000 0.397 273 C C 1.781 176.770 174.990 -0.002 0.000 1.301 273 C CA -0.593 58.437 59.018 0.020 0.000 2.219 273 C CB 0.414 28.168 27.740 0.023 0.000 2.699 273 C HN 0.617 nan 8.230 nan 0.000 0.669 274 M N 2.261 121.853 119.600 -0.013 0.000 2.132 274 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 274 M C 1.010 177.291 176.300 -0.032 0.000 1.065 274 M CA 1.611 56.890 55.300 -0.035 0.000 1.122 274 M CB -0.310 32.265 32.600 -0.042 0.000 1.365 274 M HN 0.901 nan 8.290 nan 0.000 0.411 275 S N -1.369 114.321 115.700 -0.016 0.000 2.599 275 S HA 0.875 5.344 4.470 -0.000 0.000 0.287 275 S C -0.160 174.438 174.600 -0.002 0.000 1.105 275 S CA -0.238 57.955 58.200 -0.012 0.000 0.899 275 S CB 1.654 64.849 63.200 -0.009 0.000 1.100 275 S HN 0.933 nan 8.310 nan 0.000 0.482 276 G N 0.460 109.260 108.800 -0.001 0.000 2.340 276 G HA2 0.295 4.255 3.960 -0.000 0.000 0.527 276 G HA3 0.295 4.255 3.960 -0.000 0.000 0.527 276 G C -1.833 173.070 174.900 0.005 0.000 1.381 276 G CA -0.862 44.241 45.100 0.005 0.000 1.001 276 G HN 0.817 nan 8.290 nan 0.000 0.626 277 K N 0.159 120.563 120.400 0.007 0.000 2.397 277 K HA 0.663 4.983 4.320 -0.000 0.000 0.253 277 K C 0.020 176.625 176.600 0.009 0.000 0.932 277 K CA -0.793 55.498 56.287 0.008 0.000 0.795 277 K CB 2.133 34.638 32.500 0.007 0.000 1.159 277 K HN 0.513 nan 8.250 nan 0.000 0.424 278 V N 3.884 123.803 119.914 0.009 0.000 2.655 278 V HA 0.038 4.157 4.120 -0.000 0.000 0.300 278 V C 0.087 176.186 176.094 0.009 0.000 1.044 278 V CA 0.104 62.410 62.300 0.009 0.000 1.095 278 V CB 0.713 32.540 31.823 0.007 0.000 0.952 278 V HN 0.836 nan 8.190 nan 0.000 0.485 279 N N 5.374 124.081 118.700 0.010 0.000 2.540 279 N HA 0.588 5.328 4.740 -0.000 0.000 0.275 279 N C -0.794 174.722 175.510 0.009 0.000 1.053 279 N CA -0.585 52.471 53.050 0.009 0.000 0.876 279 N CB 0.860 39.352 38.487 0.009 0.000 1.284 279 N HN 0.608 nan 8.380 nan 0.000 0.518 289 L N 0.777 122.018 121.223 0.029 0.000 2.083 289 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 289 L C 2.991 179.870 176.870 0.016 0.000 1.083 289 L CA 1.617 56.477 54.840 0.033 0.000 0.752 289 L CB -0.518 41.562 42.059 0.035 0.000 0.899 289 L HN 0.704 nan 8.230 nan 0.000 0.433 290 A N -0.518 122.308 122.820 0.011 0.000 1.908 290 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 290 A C 2.379 179.965 177.584 0.002 0.000 1.181 290 A CA 2.129 54.169 52.037 0.005 0.000 0.627 290 A CB -1.393 17.610 19.000 0.004 0.000 0.818 290 A HN 0.607 nan 8.150 nan 0.000 0.445 291 H N -1.978 117.095 119.070 0.005 0.000 2.491 291 H HA 0.367 4.922 4.556 -0.000 0.000 0.290 291 H C 2.030 177.358 175.328 -0.000 0.000 1.050 291 H CA 1.646 57.696 56.048 0.003 0.000 1.309 291 H CB -0.423 29.342 29.762 0.006 0.000 1.392 291 H HN 0.764 nan 8.280 nan 0.000 0.554 292 A N -0.577 122.243 122.820 0.001 0.000 2.307 292 A HA 0.474 4.794 4.320 -0.000 0.000 0.218 292 A C 2.463 180.037 177.584 -0.017 0.000 1.228 292 A CA 0.913 52.946 52.037 -0.007 0.000 0.857 292 A CB -0.652 18.347 19.000 -0.003 0.000 0.897 292 A HN 1.741 nan 8.150 nan 0.000 0.495 293 G N -1.498 107.294 108.800 -0.013 0.000 2.175 293 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.244 293 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.244 293 G C 0.239 175.128 174.900 -0.018 0.000 0.982 293 G CA 0.041 45.131 45.100 -0.017 0.000 0.641 293 G HN 0.757 nan 8.290 nan 0.000 0.527 294 V N 2.783 122.688 119.914 -0.015 0.000 2.585 294 V HA 0.331 4.451 4.120 -0.000 0.000 0.296 294 V C 0.961 177.049 176.094 -0.010 0.000 1.035 294 V CA -0.196 62.096 62.300 -0.014 0.000 1.084 294 V CB 1.121 32.941 31.823 -0.004 0.000 0.953 294 V HN 0.261 nan 8.190 nan 0.000 0.483 295 I N 3.906 124.469 120.570 -0.013 0.000 2.359 295 I HA 0.404 4.574 4.170 -0.000 0.000 0.294 295 I C 0.908 177.021 176.117 -0.007 0.000 0.987 295 I CA -0.057 61.237 61.300 -0.010 0.000 1.225 295 I CB 1.119 39.111 38.000 -0.014 0.000 1.366 295 I HN 0.693 nan 8.210 nan 0.000 0.466 296 G N 3.406 112.204 108.800 -0.003 0.000 2.380 296 G HA2 0.391 4.351 3.960 -0.000 0.000 0.262 296 G HA3 0.391 4.351 3.960 -0.000 0.000 0.262 296 G C 0.712 175.613 174.900 0.001 0.000 1.243 296 G CA -0.404 44.696 45.100 0.000 0.000 0.865 296 G HN 0.885 nan 8.290 nan 0.000 0.513 297 G N 0.780 109.582 108.800 0.002 0.000 3.371 297 G HA2 0.520 4.480 3.960 -0.000 0.000 0.248 297 G HA3 0.520 4.480 3.960 -0.000 0.000 0.248 297 G C 1.173 176.079 174.900 0.010 0.000 1.161 297 G CA 1.019 46.123 45.100 0.006 0.000 0.796 297 G HN 1.695 nan 8.290 nan 0.000 0.539 298 A N 1.619 124.444 122.820 0.009 0.000 5.391 298 A HA -0.295 4.024 4.320 -0.000 0.000 0.315 298 A C 1.449 179.039 177.584 0.009 0.000 1.874 298 A CA 1.814 53.857 52.037 0.010 0.000 0.714 298 A CB -1.302 17.707 19.000 0.014 0.000 1.335 298 A HN 0.803 nan 8.150 nan 0.000 0.382 299 D N -0.252 120.154 120.400 0.010 0.000 2.463 299 D HA 0.407 5.047 4.640 -0.000 0.000 0.224 299 D C 0.523 176.825 176.300 0.005 0.000 1.174 299 D CA 0.045 54.049 54.000 0.006 0.000 0.829 299 D CB -0.556 40.247 40.800 0.004 0.000 0.993 299 D HN 0.598 nan 8.370 nan 0.000 0.497 300 M N 1.112 120.719 119.600 0.012 0.000 2.248 300 M HA 0.124 4.604 4.480 -0.000 0.000 0.337 300 M C 0.821 177.122 176.300 0.000 0.000 1.121 300 M CA 0.138 55.448 55.300 0.016 0.000 1.155 300 M CB 0.936 33.556 32.600 0.033 0.000 1.514 300 M HN 0.024 nan 8.290 nan 0.000 0.452 301 T N -0.994 113.553 114.554 -0.012 0.000 2.849 301 T HA 0.246 4.596 4.350 -0.000 0.000 0.284 301 T C 1.077 175.764 174.700 -0.023 0.000 1.004 301 T CA -1.118 60.959 62.100 -0.039 0.000 1.021 301 T CB 0.965 69.783 68.868 -0.084 0.000 1.013 301 T HN 0.430 nan 8.240 nan 0.000 0.527 302 V N 1.333 121.230 119.914 -0.028 0.000 2.427 302 V HA -0.103 4.016 4.120 -0.000 0.000 0.248 302 V C 2.691 178.798 176.094 0.021 0.000 1.051 302 V CA 1.910 64.223 62.300 0.021 0.000 1.048 302 V CB -1.086 30.767 31.823 0.051 0.000 0.666 302 V HN 0.879 nan 8.190 nan 0.000 0.456 303 E N 0.728 120.846 120.200 -0.136 0.000 2.051 303 E HA -0.174 4.175 4.350 -0.000 0.000 0.192 303 E C 2.287 178.860 176.600 -0.046 0.000 0.991 303 E CA 1.623 57.863 56.400 -0.267 0.000 0.799 303 E CB -0.577 28.779 29.700 -0.573 0.000 0.748 303 E HN 0.581 nan 8.360 nan 0.000 0.449 304 A N 0.184 122.997 122.820 -0.011 0.000 1.898 304 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 304 A C 2.342 180.008 177.584 0.138 0.000 1.181 304 A CA 1.894 54.009 52.037 0.130 0.000 0.620 304 A CB -0.879 18.194 19.000 0.122 0.000 0.819 304 A HN 0.252 nan 8.150 nan 0.000 0.442 305 T N 0.427 115.024 114.554 0.073 0.000 2.777 305 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 305 T C 1.861 176.604 174.700 0.072 0.000 1.040 305 T CA 1.196 63.322 62.100 0.043 0.000 1.141 305 T CB -0.293 68.599 68.868 0.040 0.000 0.868 305 T HN 0.287 nan 8.240 nan 0.000 0.444 306 L N 1.928 123.243 121.223 0.152 0.000 2.017 306 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 306 L C 2.703 179.784 176.870 0.352 0.000 1.073 306 L CA 2.608 57.611 54.840 0.272 0.000 0.745 306 L CB -1.539 40.745 42.059 0.375 0.000 0.894 306 L HN 0.466 nan 8.230 nan 0.000 0.432 307 T N -3.051 111.635 114.554 0.221 0.000 2.904 307 T HA -0.223 4.127 4.350 -0.000 0.000 0.267 307 T C 1.939 176.670 174.700 0.051 0.000 1.059 307 T CA 1.279 63.465 62.100 0.144 0.000 1.137 307 T CB -0.274 68.543 68.868 -0.086 0.000 0.879 307 T HN 0.276 nan 8.240 nan 0.000 0.467 308 K N 0.757 121.004 120.400 -0.255 0.000 2.097 308 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 308 K C 2.290 178.767 176.600 -0.205 0.000 1.049 308 K CA 0.960 56.795 56.287 -0.752 0.000 0.933 308 K CB -0.347 31.675 32.500 -0.796 0.000 0.717 308 K HN 0.372 nan 8.250 nan 0.000 0.442 309 L N -0.215 120.975 121.223 -0.054 0.000 2.056 309 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 309 L C 2.231 179.102 176.870 0.001 0.000 1.078 309 L CA 1.367 56.188 54.840 -0.031 0.000 0.749 309 L CB -0.444 41.599 42.059 -0.026 0.000 0.901 309 L HN 0.291 nan 8.230 nan 0.000 0.433 310 H N -1.853 117.273 119.070 0.093 0.000 2.387 310 H HA -0.249 4.307 4.556 -0.000 0.000 0.299 310 H C 1.925 177.334 175.328 0.134 0.000 1.099 310 H CA 2.311 58.452 56.048 0.154 0.000 1.315 310 H CB -0.213 29.742 29.762 0.322 0.000 1.380 310 H HN 0.344 nan 8.280 nan 0.000 0.513 311 Y N 0.648 121.017 120.300 0.114 0.000 2.114 311 Y HA -0.212 4.338 4.550 -0.000 0.000 0.284 311 Y C 1.998 177.881 175.900 -0.030 0.000 1.143 311 Y CA 1.454 59.577 58.100 0.039 0.000 1.135 311 Y CB -0.323 38.109 38.460 -0.047 0.000 0.980 311 Y HN 0.072 nan 8.280 nan 0.000 0.499 312 L N -0.077 120.964 121.223 -0.303 0.000 2.056 312 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 312 L C 2.412 179.138 176.870 -0.241 0.000 1.078 312 L CA 1.069 55.675 54.840 -0.389 0.000 0.749 312 L CB -0.571 41.363 42.059 -0.207 0.000 0.901 312 L HN 0.321 nan 8.230 nan 0.000 0.433 313 L N -0.944 120.191 121.223 -0.146 0.000 2.275 313 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 313 L C 2.327 179.142 176.870 -0.092 0.000 1.119 313 L CA 0.639 55.413 54.840 -0.111 0.000 0.790 313 L CB -0.348 41.646 42.059 -0.107 0.000 0.919 313 L HN 0.173 nan 8.230 nan 0.000 0.443 314 S N -1.383 114.267 115.700 -0.084 0.000 2.562 314 S HA 0.033 4.502 4.470 -0.000 0.000 0.221 314 S C 0.796 175.354 174.600 -0.070 0.000 0.975 314 S CA 0.283 58.458 58.200 -0.042 0.000 0.918 314 S CB 0.011 63.227 63.200 0.026 0.000 0.772 314 S HN 0.310 nan 8.310 nan 0.000 0.531 315 Q N 1.182 120.898 119.800 -0.140 0.000 2.205 315 Q HA 0.263 4.603 4.340 -0.000 0.000 0.249 315 Q C -0.141 175.803 176.000 -0.092 0.000 0.948 315 Q CA -0.273 55.451 55.803 -0.132 0.000 0.895 315 Q CB 0.716 29.312 28.738 -0.237 0.000 1.249 315 Q HN 0.272 nan 8.270 nan 0.000 0.458 316 E N 2.249 122.411 120.200 -0.062 0.000 1.852 316 E HA 0.208 4.558 4.350 -0.000 0.000 0.276 316 E C -0.947 175.622 176.600 -0.052 0.000 1.163 316 E CA 0.000 56.373 56.400 -0.046 0.000 1.117 316 E CB -0.416 29.268 29.700 -0.027 0.000 1.124 316 E HN 0.317 nan 8.360 nan 0.000 0.458 317 L N 2.701 123.885 121.223 -0.065 0.000 2.354 317 L HA 0.346 4.686 4.340 -0.000 0.000 0.269 317 L C -0.032 176.807 176.870 -0.051 0.000 1.005 317 L CA -1.389 53.414 54.840 -0.061 0.000 0.819 317 L CB 1.664 43.672 42.059 -0.085 0.000 1.311 317 L HN 0.364 nan 8.230 nan 0.000 0.423 318 D N -0.546 119.830 120.400 -0.040 0.000 2.358 318 D HA 0.082 4.722 4.640 -0.000 0.000 0.244 318 D C 0.836 177.113 176.300 -0.038 0.000 1.163 318 D CA -0.439 53.540 54.000 -0.034 0.000 0.945 318 D CB 0.804 41.588 40.800 -0.026 0.000 1.152 318 D HN 0.502 nan 8.370 nan 0.000 0.451 319 T N -0.032 114.501 114.554 -0.034 0.000 2.699 319 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 319 T C 1.476 176.157 174.700 -0.032 0.000 1.036 319 T CA 1.930 64.009 62.100 -0.035 0.000 1.147 319 T CB -0.340 68.509 68.868 -0.031 0.000 0.862 319 T HN 0.721 nan 8.240 nan 0.000 0.446 320 E N 0.406 120.590 120.200 -0.026 0.000 2.085 320 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 320 E C 2.107 178.693 176.600 -0.023 0.000 0.994 320 E CA 1.530 57.917 56.400 -0.022 0.000 0.801 320 E CB -0.155 29.535 29.700 -0.017 0.000 0.743 320 E HN 0.406 nan 8.360 nan 0.000 0.453 321 T N 1.058 115.596 114.554 -0.027 0.000 2.746 321 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 321 T C 1.871 176.550 174.700 -0.036 0.000 1.039 321 T CA 1.318 63.401 62.100 -0.028 0.000 1.142 321 T CB -0.156 68.692 68.868 -0.032 0.000 0.866 321 T HN 0.202 nan 8.240 nan 0.000 0.444 322 I N 0.557 121.100 120.570 -0.046 0.000 2.252 322 I HA -0.152 4.018 4.170 -0.000 0.000 0.245 322 I C 2.780 178.872 176.117 -0.042 0.000 1.102 322 I CA 1.234 62.500 61.300 -0.056 0.000 1.385 322 I CB -0.307 37.653 38.000 -0.067 0.000 1.064 322 I HN 0.125 nan 8.210 nan 0.000 0.414 323 R N 0.744 121.224 120.500 -0.034 0.000 2.081 323 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 323 R C 2.356 178.644 176.300 -0.019 0.000 1.131 323 R CA 1.121 57.206 56.100 -0.026 0.000 0.960 323 R CB -0.149 30.137 30.300 -0.023 0.000 0.856 323 R HN 0.248 nan 8.270 nan 0.000 0.436 324 K N 0.343 120.733 120.400 -0.016 0.000 2.026 324 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 324 K C 2.095 178.693 176.600 -0.004 0.000 1.048 324 K CA 1.427 57.709 56.287 -0.008 0.000 0.929 324 K CB -0.359 32.137 32.500 -0.006 0.000 0.713 324 K HN 0.157 nan 8.250 nan 0.000 0.439 325 A N 1.427 124.242 122.820 -0.008 0.000 1.972 325 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 325 A C 2.154 179.739 177.584 0.001 0.000 1.169 325 A CA 1.270 53.308 52.037 0.002 0.000 0.635 325 A CB -0.339 18.657 19.000 -0.005 0.000 0.810 325 A HN 0.130 nan 8.150 nan 0.000 0.446 326 M N 0.594 120.185 119.600 -0.016 0.000 2.213 326 M HA -0.098 4.381 4.480 -0.000 0.000 0.263 326 M C 2.150 178.449 176.300 -0.002 0.000 1.062 326 M CA 1.900 57.187 55.300 -0.021 0.000 1.105 326 M CB -1.236 31.347 32.600 -0.029 0.000 1.385 326 M HN 0.632 nan 8.290 nan 0.000 0.417 327 S N -1.158 114.544 115.700 0.003 0.000 2.575 327 S HA 0.123 4.593 4.470 -0.000 0.000 0.215 327 S C 0.582 175.194 174.600 0.020 0.000 0.966 327 S CA -0.391 57.816 58.200 0.010 0.000 0.911 327 S CB -0.030 63.174 63.200 0.006 0.000 0.780 327 S HN 0.497 nan 8.310 nan 0.000 0.514 328 Q N 1.692 121.508 119.800 0.026 0.000 2.222 328 Q HA 0.390 4.730 4.340 -0.000 0.000 0.252 328 Q C -0.923 175.109 176.000 0.054 0.000 0.926 328 Q CA -0.756 55.068 55.803 0.035 0.000 0.899 328 Q CB 0.669 29.429 28.738 0.036 0.000 1.250 328 Q HN 0.231 nan 8.270 nan 0.000 0.441 329 N N 2.054 120.785 118.700 0.052 0.000 2.415 329 N HA 0.087 4.827 4.740 -0.000 0.000 0.250 329 N C -0.126 175.431 175.510 0.077 0.000 1.127 329 N CA 0.174 53.262 53.050 0.063 0.000 0.945 329 N CB 0.348 38.858 38.487 0.038 0.000 1.196 329 N HN 0.615 nan 8.380 nan 0.000 0.499 330 L N 2.248 123.546 121.223 0.126 0.000 2.298 330 L HA 0.237 4.577 4.340 -0.000 0.000 0.209 330 L C 1.321 178.248 176.870 0.095 0.000 1.084 330 L CA 0.368 55.290 54.840 0.137 0.000 0.816 330 L CB 0.056 42.242 42.059 0.212 0.000 0.967 330 L HN 0.406 nan 8.230 nan 0.000 0.460 331 R N -0.377 120.160 120.500 0.062 0.000 2.549 331 R HA 0.278 4.617 4.340 -0.000 0.000 0.399 331 R C 0.629 176.879 176.300 -0.084 0.000 0.964 331 R CA 0.672 56.731 56.100 -0.069 0.000 1.173 331 R CB 1.167 31.278 30.300 -0.315 0.000 1.535 331 R HN 0.280 nan 8.270 nan 0.000 0.551 332 G N 2.334 111.117 108.800 -0.029 0.000 2.141 332 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.231 332 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.231 332 G C 0.737 175.621 174.900 -0.028 0.000 0.984 332 G CA 0.477 45.557 45.100 -0.033 0.000 0.660 332 G HN 0.399 nan 8.290 nan 0.000 0.525 333 E N -0.028 120.171 120.200 -0.002 0.000 2.435 333 E HA 0.198 4.548 4.350 -0.000 0.000 0.195 333 E C 1.034 177.659 176.600 0.041 0.000 1.029 333 E CA 1.134 57.549 56.400 0.025 0.000 0.865 333 E CB -0.149 29.634 29.700 0.139 0.000 0.833 333 E HN 1.288 nan 8.360 nan 0.000 0.510 334 L N -2.494 118.753 121.223 0.040 0.000 2.415 334 L HA 0.631 4.971 4.340 -0.000 0.000 0.256 334 L C -0.809 176.074 176.870 0.020 0.000 1.010 334 L CA -0.918 53.941 54.840 0.031 0.000 0.826 334 L CB 1.953 44.036 42.059 0.041 0.000 1.405 334 L HN -0.292 nan 8.230 nan 0.000 0.410 335 T N 2.644 117.207 114.554 0.015 0.000 2.738 335 T HA 0.545 4.895 4.350 -0.000 0.000 0.298 335 T C -2.445 172.262 174.700 0.012 0.000 0.962 335 T CA -0.767 61.339 62.100 0.011 0.000 0.972 335 T CB 0.735 69.607 68.868 0.008 0.000 0.928 335 T HN 0.617 nan 8.240 nan 0.000 0.474 336 P HA 0.205 nan 4.420 nan 0.000 0.274 336 P C -0.245 177.061 177.300 0.009 0.000 1.256 336 P CA -0.515 62.592 63.100 0.012 0.000 0.795 336 P CB 0.875 32.583 31.700 0.013 0.000 1.038 337 D N 0.000 120.405 120.400 0.009 0.000 6.856 337 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 337 D CA 0.000 54.005 54.000 0.008 0.000 0.868 337 D CB 0.000 40.804 40.800 0.007 0.000 0.688 337 D HN 0.000 nan 8.370 nan 0.000 0.683