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 1s9c_1_L DATA FIRST_RESID 12 DATA SEQUENCE GQKLPPFSYA YTELEAIMYA LGVGASIKDP KDLKFIYEGS SDFSCLPTFG DATA SEQUENCE VIIGQKSMMX XXXXXXXXXX XNFAKVLHGE QYLELYKPLP RAGKLKCEAV DATA SEQUENCE VADVLDKGSG VVIIMDVYSY SEKELICHNQ FSLFLVGSGG FGGKRTSDKV DATA SEQUENCE KVAVAIPNRP PDAVLTDTTS LNQAALYRLS GDWNPLHIDP XXXXXXXXXX DATA SEQUENCE PILHGLCTFG FSARRVLQQF ADNDVSRFKA VKARFAKPVY PGQTLQTEMW DATA SEQUENCE KEGNRIHFQT KVQETGDIVI SNAYVDLA 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G C 0.000 174.918 174.900 0.029 0.000 0.946 12 G CA 0.000 45.108 45.100 0.013 0.000 0.502 13 Q N -0.384 119.435 119.800 0.032 0.000 2.162 13 Q HA 0.556 4.896 4.340 0.000 0.000 0.197 13 Q C 0.443 176.480 176.000 0.062 0.000 1.013 13 Q CA -0.620 55.207 55.803 0.040 0.000 1.040 13 Q CB 0.686 29.441 28.738 0.029 0.000 1.114 13 Q HN 0.688 nan 8.270 nan 0.000 0.547 14 K N 0.131 120.567 120.400 0.061 0.000 2.143 14 K HA 0.512 4.832 4.320 0.000 0.000 0.272 14 K C -0.769 175.878 176.600 0.079 0.000 1.001 14 K CA -0.415 55.919 56.287 0.079 0.000 0.915 14 K CB 0.579 33.121 32.500 0.069 0.000 1.047 14 K HN 0.357 nan 8.250 nan 0.000 0.458 15 L N 2.033 123.315 121.223 0.098 0.000 2.416 15 L HA 0.374 4.714 4.340 0.000 0.000 0.262 15 L C -2.054 174.866 176.870 0.084 0.000 1.093 15 L CA -2.712 52.180 54.840 0.086 0.000 0.801 15 L CB 0.297 42.408 42.059 0.087 0.000 1.191 15 L HN 0.485 nan 8.230 nan 0.000 0.459 16 P HA 0.045 nan 4.420 nan 0.000 0.260 16 P C -2.351 175.037 177.300 0.147 0.000 1.185 16 P CA -0.533 62.611 63.100 0.074 0.000 0.763 16 P CB -0.284 31.439 31.700 0.038 0.000 0.776 17 P HA 0.149 nan 4.420 nan 0.000 0.276 17 P C -0.979 176.444 177.300 0.205 0.000 1.230 17 P CA 0.038 63.221 63.100 0.139 0.000 0.776 17 P CB 0.410 32.143 31.700 0.054 0.000 0.888 18 F N -0.388 119.584 119.950 0.037 0.000 2.640 18 F HA 0.770 5.297 4.527 0.000 0.000 0.324 18 F C -0.614 175.233 175.800 0.079 0.000 1.077 18 F CA -1.398 56.627 58.000 0.041 0.000 0.965 18 F CB 1.055 40.069 39.000 0.023 0.000 1.351 18 F HN 0.364 nan 8.300 nan 0.000 0.487 19 S N 0.279 116.074 115.700 0.158 0.000 2.542 19 S HA 0.675 5.145 4.470 0.000 0.000 0.293 19 S C -1.836 172.916 174.600 0.254 0.000 1.089 19 S CA -0.616 57.627 58.200 0.073 0.000 0.961 19 S CB 1.704 64.941 63.200 0.061 0.000 1.062 19 S HN 0.939 nan 8.310 nan 0.000 0.483 20 Y N 1.253 121.613 120.300 0.100 0.000 2.409 20 Y HA 0.702 5.252 4.550 0.000 0.000 0.343 20 Y C -0.609 175.395 175.900 0.173 0.000 0.973 20 Y CA -0.516 57.695 58.100 0.184 0.000 1.064 20 Y CB 1.704 40.289 38.460 0.209 0.000 1.207 20 Y HN 1.167 nan 8.280 nan 0.000 0.452 21 A N 5.531 128.179 122.820 -0.286 0.000 2.414 21 A HA 0.778 5.098 4.320 0.000 0.000 0.306 21 A C -2.113 175.373 177.584 -0.163 0.000 1.054 21 A CA -0.516 51.435 52.037 -0.144 0.000 0.724 21 A CB 0.921 19.857 19.000 -0.107 0.000 1.267 21 A HN 0.930 nan 8.150 nan 0.000 0.418 22 Y N -0.980 119.306 120.300 -0.023 0.000 2.670 22 Y HA 0.845 5.395 4.550 0.000 0.000 0.334 22 Y C -0.103 175.847 175.900 0.083 0.000 1.185 22 Y CA -0.383 57.756 58.100 0.065 0.000 1.053 22 Y CB 0.905 39.578 38.460 0.355 0.000 1.298 22 Y HN 0.950 nan 8.280 nan 0.000 0.459 23 T N -2.591 112.125 114.554 0.269 0.000 2.773 23 T HA 0.376 4.726 4.350 0.000 0.000 0.278 23 T C 0.194 175.032 174.700 0.229 0.000 1.011 23 T CA -0.492 61.691 62.100 0.137 0.000 1.014 23 T CB 1.639 70.537 68.868 0.050 0.000 1.293 23 T HN 0.647 nan 8.240 nan 0.000 0.554 24 E N -0.106 120.157 120.200 0.105 0.000 2.160 24 E HA -0.036 4.314 4.350 0.000 0.000 0.195 24 E C 1.779 178.438 176.600 0.100 0.000 0.991 24 E CA 0.927 57.379 56.400 0.088 0.000 0.810 24 E CB -0.497 29.046 29.700 -0.263 0.000 0.742 24 E HN 0.518 nan 8.360 nan 0.000 0.466 25 L N 1.299 122.563 121.223 0.069 0.000 1.955 25 L HA -0.246 4.094 4.340 0.000 0.000 0.213 25 L C 1.736 178.667 176.870 0.102 0.000 1.072 25 L CA 2.028 56.914 54.840 0.077 0.000 0.755 25 L CB -0.583 41.518 42.059 0.069 0.000 0.888 25 L HN -0.068 nan 8.230 nan 0.000 0.432 26 E N 0.270 120.554 120.200 0.140 0.000 2.130 26 E HA -0.221 4.129 4.350 0.000 0.000 0.196 26 E C 2.142 178.759 176.600 0.028 0.000 0.998 26 E CA 1.592 58.096 56.400 0.174 0.000 0.806 26 E CB -0.754 29.147 29.700 0.335 0.000 0.738 26 E HN 0.679 nan 8.360 nan 0.000 0.459 27 A N 0.568 123.288 122.820 -0.167 0.000 1.855 27 A HA -0.144 4.176 4.320 0.000 0.000 0.215 27 A C 2.288 179.829 177.584 -0.072 0.000 1.191 27 A CA 1.384 53.139 52.037 -0.470 0.000 0.613 27 A CB -0.681 18.134 19.000 -0.308 0.000 0.829 27 A HN 0.215 nan 8.150 nan 0.000 0.442 28 I N -0.970 119.660 120.570 0.099 0.000 2.286 28 I HA -0.297 3.873 4.170 0.000 0.000 0.248 28 I C 2.730 178.899 176.117 0.088 0.000 1.115 28 I CA 1.715 63.102 61.300 0.145 0.000 1.392 28 I CB -0.292 37.816 38.000 0.180 0.000 1.065 28 I HN 0.417 nan 8.210 nan 0.000 0.418 29 M N -0.292 119.359 119.600 0.085 0.000 2.108 29 M HA -0.285 4.195 4.480 0.000 0.000 0.261 29 M C 2.470 178.812 176.300 0.070 0.000 1.066 29 M CA 2.003 57.345 55.300 0.071 0.000 1.107 29 M CB -0.283 32.367 32.600 0.082 0.000 1.356 29 M HN 0.245 nan 8.290 nan 0.000 0.406 30 Y N 0.475 120.769 120.300 -0.010 0.000 2.114 30 Y HA -0.209 4.341 4.550 0.000 0.000 0.284 30 Y C 2.234 178.124 175.900 -0.017 0.000 1.143 30 Y CA 1.883 59.994 58.100 0.017 0.000 1.135 30 Y CB -0.753 37.788 38.460 0.134 0.000 0.980 30 Y HN 0.266 nan 8.280 nan 0.000 0.499 31 A N 0.631 123.420 122.820 -0.051 0.000 1.892 31 A HA -0.221 4.100 4.320 0.000 0.000 0.218 31 A C 2.375 179.820 177.584 -0.233 0.000 1.188 31 A CA 2.131 54.052 52.037 -0.193 0.000 0.631 31 A CB -1.272 17.700 19.000 -0.046 0.000 0.822 31 A HN 0.590 nan 8.150 nan 0.000 0.447 32 L N -0.983 120.171 121.223 -0.115 0.000 2.017 32 L HA -0.129 4.211 4.340 0.000 0.000 0.208 32 L C 2.776 179.564 176.870 -0.137 0.000 1.073 32 L CA 1.210 55.993 54.840 -0.095 0.000 0.745 32 L CB -0.842 41.203 42.059 -0.022 0.000 0.894 32 L HN 0.510 nan 8.230 nan 0.000 0.432 33 G N -1.385 107.344 108.800 -0.118 0.000 2.535 33 G HA2 -0.141 3.819 3.960 0.000 0.000 0.218 33 G HA3 -0.141 3.819 3.960 0.000 0.000 0.218 33 G C 1.252 176.067 174.900 -0.142 0.000 1.122 33 G CA 0.393 45.463 45.100 -0.049 0.000 0.769 33 G HN 0.246 nan 8.290 nan 0.000 0.549 34 V N -0.427 119.217 119.914 -0.451 0.000 3.376 34 V HA 0.491 4.611 4.120 0.000 0.000 0.313 34 V C 1.661 176.926 176.094 -1.382 0.000 1.393 34 V CA 1.153 62.984 62.300 -0.781 0.000 1.125 34 V CB 0.184 31.461 31.823 -0.910 0.000 1.037 34 V HN 0.635 nan 8.190 nan 0.000 0.440 35 G N 0.308 108.522 108.800 -0.976 0.000 2.352 35 G HA2 -0.133 3.827 3.960 0.000 0.000 0.204 35 G HA3 -0.133 3.827 3.960 0.000 0.000 0.204 35 G C 0.584 175.261 174.900 -0.371 0.000 1.004 35 G CA -0.005 44.569 45.100 -0.876 0.000 0.648 35 G HN 1.215 nan 8.290 nan 0.000 0.491 36 A N 0.265 122.892 122.820 -0.323 0.000 2.587 36 A HA 0.556 4.876 4.320 0.000 0.000 0.235 36 A C 0.697 178.244 177.584 -0.061 0.000 1.044 36 A CA 1.829 53.784 52.037 -0.136 0.000 0.754 36 A CB 0.316 19.275 19.000 -0.069 0.000 0.968 36 A HN 1.900 nan 8.150 nan 0.000 0.509 37 S N 1.248 116.940 115.700 -0.013 0.000 2.548 37 S HA 0.449 4.919 4.470 0.000 0.000 0.276 37 S C 0.545 175.155 174.600 0.016 0.000 1.129 37 S CA -0.183 58.018 58.200 0.002 0.000 0.931 37 S CB 0.883 64.084 63.200 0.001 0.000 1.068 37 S HN 1.239 nan 8.310 nan 0.000 0.480 38 I N 2.415 122.993 120.570 0.013 0.000 3.334 38 I HA 0.191 4.362 4.170 0.000 0.000 0.282 38 I C 1.774 177.891 176.117 -0.000 0.000 1.313 38 I CA 0.569 61.873 61.300 0.007 0.000 1.396 38 I CB -0.194 37.802 38.000 -0.006 0.000 1.054 38 I HN 0.615 nan 8.210 nan 0.000 0.495 39 K N 1.509 121.910 120.400 0.002 0.000 2.211 39 K HA -0.162 4.158 4.320 0.000 0.000 0.203 39 K C 0.408 177.008 176.600 -0.001 0.000 1.050 39 K CA 0.976 57.262 56.287 -0.000 0.000 0.945 39 K CB 0.076 32.577 32.500 0.003 0.000 0.732 39 K HN 0.405 nan 8.250 nan 0.000 0.451 40 D N 0.154 120.556 120.400 0.003 0.000 2.392 40 D HA 0.150 4.790 4.640 0.000 0.000 0.228 40 D C -2.080 174.221 176.300 0.001 0.000 1.074 40 D CA -2.678 51.324 54.000 0.002 0.000 0.838 40 D CB 1.848 42.653 40.800 0.008 0.000 1.067 40 D HN -0.138 nan 8.370 nan 0.000 0.511 41 P HA -0.166 nan 4.420 nan 0.000 0.217 41 P C 0.898 178.186 177.300 -0.020 0.000 1.151 41 P CA 1.406 64.499 63.100 -0.012 0.000 0.849 41 P CB 0.277 31.969 31.700 -0.014 0.000 0.787 42 K N -0.959 119.428 120.400 -0.021 0.000 2.280 42 K HA -0.130 4.190 4.320 0.000 0.000 0.202 42 K C 1.146 177.706 176.600 -0.067 0.000 1.047 42 K CA 1.099 57.360 56.287 -0.044 0.000 0.942 42 K CB -0.428 32.060 32.500 -0.021 0.000 0.739 42 K HN 0.161 nan 8.250 nan 0.000 0.457 43 D N 0.690 121.091 120.400 0.002 0.000 2.347 43 D HA -0.057 4.583 4.640 0.000 0.000 0.213 43 D C 1.473 177.781 176.300 0.012 0.000 0.985 43 D CA 0.231 54.276 54.000 0.075 0.000 0.879 43 D CB 0.074 40.946 40.800 0.118 0.000 0.919 43 D HN -0.009 nan 8.370 nan 0.000 0.526 44 L N 1.201 122.415 121.223 -0.015 0.000 2.187 44 L HA -0.158 4.182 4.340 0.000 0.000 0.213 44 L C 1.996 178.874 176.870 0.015 0.000 1.100 44 L CA 1.534 56.397 54.840 0.039 0.000 0.765 44 L CB -0.309 41.777 42.059 0.046 0.000 0.904 44 L HN -0.106 nan 8.230 nan 0.000 0.437 45 K N -1.372 118.893 120.400 -0.225 0.000 2.211 45 K HA -0.191 4.129 4.320 0.000 0.000 0.204 45 K C 1.309 177.566 176.600 -0.572 0.000 1.047 45 K CA 1.676 57.686 56.287 -0.463 0.000 0.935 45 K CB -0.116 31.890 32.500 -0.824 0.000 0.728 45 K HN 0.371 nan 8.250 nan 0.000 0.452 46 F N -0.566 119.341 119.950 -0.072 0.000 2.720 46 F HA 0.254 4.781 4.527 0.000 0.000 0.301 46 F C 1.449 177.276 175.800 0.045 0.000 1.103 46 F CA -0.176 57.728 58.000 -0.160 0.000 1.291 46 F CB 0.337 39.243 39.000 -0.157 0.000 1.086 46 F HN -0.087 nan 8.300 nan 0.000 0.592 47 I N -1.876 118.861 120.570 0.279 0.000 3.790 47 I HA 0.002 4.172 4.170 0.000 0.000 0.305 47 I C -0.315 176.013 176.117 0.352 0.000 1.253 47 I CA 0.279 61.741 61.300 0.271 0.000 1.355 47 I CB 0.344 38.444 38.000 0.166 0.000 1.137 47 I HN -0.105 nan 8.210 nan 0.000 0.435 48 Y N 4.006 124.433 120.300 0.212 0.000 2.356 48 Y HA 0.196 4.746 4.550 0.000 0.000 0.334 48 Y C 1.377 177.320 175.900 0.072 0.000 0.958 48 Y CA -1.930 56.236 58.100 0.110 0.000 1.196 48 Y CB 0.615 39.108 38.460 0.055 0.000 1.137 48 Y HN 0.121 nan 8.280 nan 0.000 0.485 49 E N 2.931 122.885 120.200 -0.410 0.000 2.204 49 E HA -0.116 4.235 4.350 0.000 0.000 0.195 49 E C 1.544 177.599 176.600 -0.909 0.000 0.990 49 E CA 1.297 57.052 56.400 -1.075 0.000 0.821 49 E CB -0.636 28.575 29.700 -0.815 0.000 0.750 49 E HN 0.890 nan 8.360 nan 0.000 0.477 50 G N 1.047 108.979 108.800 -1.447 0.000 2.484 50 G HA2 -0.169 3.791 3.960 0.000 0.000 0.218 50 G HA3 -0.169 3.791 3.960 0.000 0.000 0.218 50 G C 0.864 175.254 174.900 -0.851 0.000 1.130 50 G CA 0.415 44.706 45.100 -1.350 0.000 0.784 50 G HN 0.335 nan 8.290 nan 0.000 0.543 51 S N 0.518 115.795 115.700 -0.706 0.000 2.546 51 S HA 0.160 4.630 4.470 0.000 0.000 0.290 51 S C 2.019 176.579 174.600 -0.067 0.000 1.290 51 S CA 0.477 58.608 58.200 -0.115 0.000 1.069 51 S CB 0.717 63.962 63.200 0.075 0.000 0.846 51 S HN 0.472 nan 8.310 nan 0.000 0.495 52 S N 2.905 118.586 115.700 -0.032 0.000 2.447 52 S HA -0.086 4.385 4.470 0.000 0.000 0.233 52 S C 1.179 175.780 174.600 0.001 0.000 1.006 52 S CA 1.014 59.202 58.200 -0.019 0.000 0.957 52 S CB -0.161 63.032 63.200 -0.012 0.000 0.773 52 S HN 0.783 nan 8.310 nan 0.000 0.507 53 D N 0.262 120.658 120.400 -0.006 0.000 2.350 53 D HA 0.180 4.820 4.640 0.000 0.000 0.213 53 D C 0.022 176.288 176.300 -0.056 0.000 1.031 53 D CA -0.766 53.209 54.000 -0.042 0.000 0.861 53 D CB -0.407 40.340 40.800 -0.088 0.000 0.926 53 D HN 0.380 nan 8.370 nan 0.000 0.520 54 F N 1.692 121.560 119.950 -0.136 0.000 2.439 54 F HA -0.099 4.428 4.527 0.000 0.000 0.417 54 F C 0.021 175.779 175.800 -0.070 0.000 0.957 54 F CA 0.590 58.515 58.000 -0.125 0.000 1.146 54 F CB 0.244 39.170 39.000 -0.123 0.000 0.911 54 F HN -0.266 nan 8.300 nan 0.000 0.531 55 S N 4.801 119.963 115.700 -0.897 0.000 2.595 55 S HA 0.476 4.946 4.470 0.000 0.000 0.281 55 S C -1.163 173.054 174.600 -0.638 0.000 1.117 55 S CA -0.890 56.991 58.200 -0.530 0.000 0.873 55 S CB 1.640 64.736 63.200 -0.174 0.000 1.108 55 S HN 0.868 nan 8.310 nan 0.000 0.477 56 C N 2.695 121.815 119.300 -0.301 0.000 2.350 56 C HA 0.603 5.063 4.460 0.000 0.000 0.348 56 C C 0.049 174.947 174.990 -0.153 0.000 1.260 56 C CA -0.778 58.092 59.018 -0.248 0.000 1.966 56 C CB -1.183 26.471 27.740 -0.144 0.000 2.380 56 C HN 0.807 nan 8.230 nan 0.000 0.535 57 L N 7.776 128.878 121.223 -0.202 0.000 2.453 57 L HA 0.196 4.536 4.340 0.000 0.000 0.272 57 L C -1.171 175.550 176.870 -0.247 0.000 1.182 57 L CA -0.905 53.755 54.840 -0.300 0.000 0.858 57 L CB 0.713 42.586 42.059 -0.309 0.000 1.120 57 L HN 0.595 nan 8.230 nan 0.000 0.474 58 P HA -0.213 nan 4.420 nan 0.000 0.215 58 P C 1.390 178.485 177.300 -0.342 0.000 1.163 58 P CA 1.640 64.458 63.100 -0.471 0.000 0.894 58 P CB -0.025 30.999 31.700 -1.127 0.000 0.791 59 T N -4.301 110.040 114.554 -0.355 0.000 3.139 59 T HA -0.141 4.209 4.350 0.000 0.000 0.267 59 T C 1.388 175.978 174.700 -0.184 0.000 1.164 59 T CA 0.226 62.261 62.100 -0.109 0.000 1.075 59 T CB -1.382 67.520 68.868 0.057 0.000 0.904 59 T HN -0.031 nan 8.240 nan 0.000 0.540 60 F N 2.641 122.288 119.950 -0.504 0.000 2.365 60 F HA 0.229 4.756 4.527 0.000 0.000 0.300 60 F C 2.146 177.621 175.800 -0.542 0.000 1.090 60 F CA 0.215 57.704 58.000 -0.852 0.000 1.408 60 F CB -0.740 37.864 39.000 -0.661 0.000 1.060 60 F HN 0.261 nan 8.300 nan 0.000 0.534 61 G N -0.177 108.410 108.800 -0.356 0.000 2.470 61 G HA2 -0.184 3.777 3.960 0.000 0.000 0.220 61 G HA3 -0.184 3.777 3.960 0.000 0.000 0.220 61 G C 1.699 176.399 174.900 -0.333 0.000 1.121 61 G CA 1.042 45.950 45.100 -0.320 0.000 0.766 61 G HN 0.334 nan 8.290 nan 0.000 0.553 62 V N 0.861 120.602 119.914 -0.287 0.000 2.515 62 V HA -0.086 4.034 4.120 0.000 0.000 0.250 62 V C 2.644 178.609 176.094 -0.215 0.000 1.058 62 V CA 1.126 63.315 62.300 -0.185 0.000 1.064 62 V CB -0.236 31.553 31.823 -0.056 0.000 0.675 62 V HN 0.407 nan 8.190 nan 0.000 0.461 63 I N -0.631 119.625 120.570 -0.523 0.000 2.500 63 I HA -0.156 4.014 4.170 0.000 0.000 0.252 63 I C 2.219 177.840 176.117 -0.826 0.000 1.142 63 I CA 1.351 62.272 61.300 -0.633 0.000 1.451 63 I CB -0.108 37.348 38.000 -0.906 0.000 1.093 63 I HN 0.252 nan 8.210 nan 0.000 0.430 64 I N 0.664 120.649 120.570 -0.975 0.000 2.179 64 I HA -0.212 3.959 4.170 0.000 0.000 0.242 64 I C 2.338 178.277 176.117 -0.297 0.000 1.088 64 I CA 1.760 62.512 61.300 -0.914 0.000 1.357 64 I CB -0.579 37.110 38.000 -0.518 0.000 1.051 64 I HN 0.232 nan 8.210 nan 0.000 0.409 65 G N -0.829 107.934 108.800 -0.062 0.000 3.042 65 G HA2 -0.105 3.855 3.960 0.000 0.000 0.212 65 G HA3 -0.105 3.855 3.960 0.000 0.000 0.212 65 G C 1.397 176.461 174.900 0.275 0.000 1.166 65 G CA -0.155 45.097 45.100 0.253 0.000 0.767 65 G HN 0.365 nan 8.290 nan 0.000 0.546 66 Q N 0.412 120.288 119.800 0.127 0.000 2.269 66 Q HA 0.013 4.353 4.340 0.000 0.000 0.201 66 Q C 2.321 178.205 176.000 -0.194 0.000 0.946 66 Q CA 0.479 56.282 55.803 -0.001 0.000 0.877 66 Q CB -0.102 28.677 28.738 0.068 0.000 0.963 66 Q HN 0.227 nan 8.270 nan 0.000 0.472 67 K N 0.334 120.646 120.400 -0.147 0.000 2.259 67 K HA -0.200 4.120 4.320 0.000 0.000 0.206 67 K C 1.782 178.038 176.600 -0.573 0.000 1.044 67 K CA 1.645 57.817 56.287 -0.191 0.000 0.931 67 K CB -0.207 32.398 32.500 0.174 0.000 0.726 67 K HN 0.145 nan 8.250 nan 0.000 0.467 68 S N 0.004 115.105 115.700 -0.998 0.000 2.387 68 S HA 0.069 4.539 4.470 0.000 0.000 0.221 68 S C 1.661 175.866 174.600 -0.658 0.000 1.041 68 S CA 0.380 57.961 58.200 -1.033 0.000 0.959 68 S CB 0.018 62.463 63.200 -1.258 0.000 0.843 68 S HN 0.358 nan 8.310 nan 0.000 0.488 69 M N 1.611 120.860 119.600 -0.585 0.000 2.776 69 M HA 0.055 4.535 4.480 0.000 0.000 0.233 69 M C -0.000 176.211 176.300 -0.149 0.000 1.078 69 M CA 0.400 55.475 55.300 -0.375 0.000 1.058 69 M CB -0.438 32.039 32.600 -0.204 0.000 1.611 69 M HN 0.273 nan 8.290 nan 0.000 0.541 84 F N -0.068 119.857 119.950 -0.041 0.000 3.021 84 F HA 0.370 4.897 4.527 0.000 0.000 0.376 84 F C 1.356 177.133 175.800 -0.039 0.000 1.075 84 F CA 0.133 58.099 58.000 -0.058 0.000 1.073 84 F CB 0.480 39.424 39.000 -0.095 0.000 1.243 84 F HN 0.595 nan 8.300 nan 0.000 0.540 85 A N -0.236 122.650 122.820 0.110 0.000 2.014 85 A HA 0.125 4.445 4.320 0.000 0.000 0.210 85 A C 1.520 179.126 177.584 0.036 0.000 1.188 85 A CA 0.432 52.513 52.037 0.073 0.000 0.731 85 A CB -0.123 18.916 19.000 0.064 0.000 0.858 85 A HN 0.131 nan 8.150 nan 0.000 0.464 86 K N 0.714 121.120 120.400 0.011 0.000 2.911 86 K HA 0.350 4.670 4.320 0.000 0.000 0.239 86 K C -1.014 175.576 176.600 -0.016 0.000 1.090 86 K CA -0.037 56.248 56.287 -0.004 0.000 1.225 86 K CB 0.123 32.613 32.500 -0.017 0.000 1.087 86 K HN 0.236 nan 8.250 nan 0.000 0.464 87 V N 1.296 121.209 119.914 -0.002 0.000 2.823 87 V HA 0.389 4.509 4.120 0.000 0.000 0.312 87 V C -0.344 175.801 176.094 0.084 0.000 1.072 87 V CA -1.052 61.253 62.300 0.009 0.000 0.937 87 V CB 2.263 34.042 31.823 -0.073 0.000 1.013 87 V HN 0.185 nan 8.190 nan 0.000 0.430 88 L N 2.803 124.122 121.223 0.159 0.000 2.295 88 L HA 0.517 4.857 4.340 0.000 0.000 0.285 88 L C -0.100 176.919 176.870 0.248 0.000 1.035 88 L CA -0.480 54.470 54.840 0.183 0.000 0.806 88 L CB 1.111 43.277 42.059 0.178 0.000 1.214 88 L HN 0.702 nan 8.230 nan 0.000 0.426 89 H N 2.168 121.311 119.070 0.122 0.000 2.820 89 H HA 0.177 4.733 4.556 0.000 0.000 0.278 89 H C 0.808 176.287 175.328 0.252 0.000 1.142 89 H CA -0.289 55.867 56.048 0.181 0.000 1.346 89 H CB 1.342 31.189 29.762 0.142 0.000 1.438 89 H HN 0.853 nan 8.280 nan 0.000 0.473 90 G N 3.779 112.837 108.800 0.430 0.000 2.441 90 G HA2 -0.017 3.943 3.960 0.000 0.000 0.212 90 G HA3 -0.017 3.943 3.960 0.000 0.000 0.212 90 G C 0.004 175.000 174.900 0.161 0.000 1.164 90 G CA 0.132 45.384 45.100 0.254 0.000 0.811 90 G HN 0.589 nan 8.290 nan 0.000 0.535 91 E N -1.645 118.654 120.200 0.165 0.000 2.446 91 E HA 0.590 4.940 4.350 0.000 0.000 0.276 91 E C -1.557 175.034 176.600 -0.014 0.000 0.969 91 E CA -0.789 55.552 56.400 -0.099 0.000 0.800 91 E CB 2.019 31.686 29.700 -0.055 0.000 1.341 91 E HN 0.025 nan 8.360 nan 0.000 0.460 92 Q N 0.845 120.516 119.800 -0.214 0.000 2.340 92 Q HA 0.438 4.778 4.340 0.000 0.000 0.276 92 Q C -2.306 173.612 176.000 -0.138 0.000 1.048 92 Q CA -0.797 54.897 55.803 -0.181 0.000 0.832 92 Q CB 1.697 30.160 28.738 -0.458 0.000 1.373 92 Q HN 0.592 nan 8.270 nan 0.000 0.409 93 Y N 3.486 123.619 120.300 -0.279 0.000 2.433 93 Y HA 0.724 5.274 4.550 0.000 0.000 0.337 93 Y C -2.373 173.364 175.900 -0.273 0.000 1.026 93 Y CA -1.022 56.940 58.100 -0.230 0.000 1.037 93 Y CB 1.530 39.868 38.460 -0.204 0.000 1.245 93 Y HN 0.744 nan 8.280 nan 0.000 0.443 94 L N 5.562 126.329 121.223 -0.759 0.000 2.431 94 L HA 0.631 4.971 4.340 0.000 0.000 0.266 94 L C -1.625 174.871 176.870 -0.624 0.000 0.978 94 L CA -0.405 54.129 54.840 -0.509 0.000 0.822 94 L CB 2.196 44.141 42.059 -0.192 0.000 1.310 94 L HN 0.777 nan 8.230 nan 0.000 0.409 95 E N 4.371 124.395 120.200 -0.293 0.000 2.256 95 E HA 0.507 4.857 4.350 0.000 0.000 0.268 95 E C -1.793 174.827 176.600 0.032 0.000 0.877 95 E CA -0.651 55.664 56.400 -0.141 0.000 0.757 95 E CB 1.566 31.279 29.700 0.022 0.000 1.183 95 E HN 0.718 nan 8.360 nan 0.000 0.418 96 L N 5.487 126.714 121.223 0.007 0.000 2.283 96 L HA 0.297 4.637 4.340 0.000 0.000 0.281 96 L C -0.017 176.896 176.870 0.071 0.000 1.033 96 L CA -0.587 54.314 54.840 0.103 0.000 0.848 96 L CB 0.412 42.531 42.059 0.100 0.000 1.226 96 L HN 0.733 nan 8.230 nan 0.000 0.429 97 Y N 1.394 121.748 120.300 0.089 0.000 2.439 97 Y HA 0.051 4.601 4.550 0.000 0.000 0.292 97 Y C 0.723 176.670 175.900 0.079 0.000 1.130 97 Y CA 0.563 58.717 58.100 0.090 0.000 1.254 97 Y CB 0.088 38.602 38.460 0.091 0.000 1.000 97 Y HN 0.409 nan 8.280 nan 0.000 0.554 98 K N -0.928 119.605 120.400 0.221 0.000 2.557 98 K HA 0.296 4.616 4.320 0.000 0.000 0.261 98 K C -3.015 173.664 176.600 0.131 0.000 0.932 98 K CA -2.101 54.278 56.287 0.154 0.000 0.829 98 K CB 2.219 34.809 32.500 0.149 0.000 1.358 98 K HN -0.333 nan 8.250 nan 0.000 0.430 99 P HA -0.016 nan 4.420 nan 0.000 0.262 99 P C -0.662 176.707 177.300 0.116 0.000 1.182 99 P CA 0.126 63.284 63.100 0.096 0.000 0.761 99 P CB 0.382 32.131 31.700 0.081 0.000 0.795 100 L N 6.063 127.358 121.223 0.121 0.000 2.455 100 L HA 0.195 4.535 4.340 0.000 0.000 0.272 100 L C -1.364 175.634 176.870 0.213 0.000 1.174 100 L CA -1.706 53.248 54.840 0.189 0.000 0.869 100 L CB -0.200 41.978 42.059 0.199 0.000 1.130 100 L HN 0.293 nan 8.230 nan 0.000 0.474 101 P HA 0.023 nan 4.420 nan 0.000 0.270 101 P C -0.005 177.480 177.300 0.308 0.000 1.223 101 P CA -0.514 62.715 63.100 0.214 0.000 0.785 101 P CB 0.459 32.241 31.700 0.137 0.000 0.923 102 R N 0.878 121.526 120.500 0.245 0.000 2.357 102 R HA 0.310 4.650 4.340 0.000 0.000 0.202 102 R C 0.311 176.786 176.300 0.293 0.000 1.047 102 R CA 0.324 56.637 56.100 0.355 0.000 1.034 102 R CB -0.249 30.273 30.300 0.370 0.000 0.875 102 R HN 0.514 nan 8.270 nan 0.000 0.473 103 A N -1.019 121.826 122.820 0.042 0.000 2.489 103 A HA 0.595 4.915 4.320 0.000 0.000 0.293 103 A C -0.622 176.614 177.584 -0.580 0.000 1.004 103 A CA -0.422 51.368 52.037 -0.413 0.000 0.626 103 A CB 0.678 19.591 19.000 -0.145 0.000 1.345 103 A HN 0.524 nan 8.150 nan 0.000 0.447 104 G N -0.424 107.974 108.800 -0.669 0.000 2.368 104 G HA2 0.508 4.468 3.960 0.000 0.000 0.302 104 G HA3 0.508 4.468 3.960 0.000 0.000 0.302 104 G C -1.659 173.091 174.900 -0.250 0.000 1.329 104 G CA -0.516 44.373 45.100 -0.351 0.000 0.935 104 G HN 0.798 nan 8.290 nan 0.000 0.590 105 K N -0.610 119.739 120.400 -0.085 0.000 2.259 105 K HA 0.840 5.160 4.320 0.000 0.000 0.252 105 K C -0.597 176.038 176.600 0.059 0.000 0.936 105 K CA -0.615 55.669 56.287 -0.004 0.000 0.810 105 K CB 2.134 34.628 32.500 -0.010 0.000 1.143 105 K HN 0.432 nan 8.250 nan 0.000 0.427 106 L N 1.516 122.803 121.223 0.106 0.000 2.434 106 L HA 0.493 4.834 4.340 0.000 0.000 0.260 106 L C -0.915 175.989 176.870 0.056 0.000 0.983 106 L CA -0.940 53.966 54.840 0.111 0.000 0.820 106 L CB 2.226 44.381 42.059 0.159 0.000 1.361 106 L HN 0.471 nan 8.230 nan 0.000 0.410 107 K N 1.393 121.830 120.400 0.061 0.000 2.235 107 K HA 0.656 4.976 4.320 0.000 0.000 0.266 107 K C -1.491 175.101 176.600 -0.014 0.000 0.980 107 K CA -0.364 55.924 56.287 0.001 0.000 0.849 107 K CB 1.387 33.904 32.500 0.029 0.000 1.098 107 K HN 0.665 nan 8.250 nan 0.000 0.445 108 C N 3.106 122.234 119.300 -0.287 0.000 2.493 108 C HA 0.507 4.967 4.460 0.000 0.000 0.326 108 C C -0.880 174.012 174.990 -0.163 0.000 1.200 108 C CA -0.786 58.019 59.018 -0.356 0.000 1.739 108 C CB 0.946 28.049 27.740 -1.063 0.000 2.300 108 C HN 0.829 nan 8.230 nan 0.000 0.500 109 E N 0.943 121.187 120.200 0.074 0.000 2.265 109 E HA 0.575 4.925 4.350 0.000 0.000 0.262 109 E C -0.844 175.898 176.600 0.236 0.000 0.889 109 E CA -0.155 56.342 56.400 0.162 0.000 0.789 109 E CB 1.883 31.701 29.700 0.198 0.000 1.221 109 E HN 0.824 nan 8.360 nan 0.000 0.414 110 A N 2.399 125.352 122.820 0.222 0.000 2.295 110 A HA 0.755 5.076 4.320 0.000 0.000 0.318 110 A C -0.590 177.114 177.584 0.201 0.000 1.134 110 A CA -0.532 51.639 52.037 0.223 0.000 0.827 110 A CB 1.051 20.165 19.000 0.190 0.000 1.136 110 A HN 0.371 nan 8.150 nan 0.000 0.493 111 V N 2.023 122.063 119.914 0.210 0.000 2.655 111 V HA 0.168 4.288 4.120 0.000 0.000 0.301 111 V C -0.335 175.858 176.094 0.166 0.000 1.082 111 V CA -0.557 61.850 62.300 0.179 0.000 0.899 111 V CB 1.949 33.888 31.823 0.194 0.000 1.014 111 V HN 0.678 nan 8.190 nan 0.000 0.429 112 V N 4.725 124.719 119.914 0.133 0.000 2.220 112 V HA 0.054 4.174 4.120 0.000 0.000 0.236 112 V C 1.777 177.935 176.094 0.106 0.000 1.314 112 V CA 0.891 63.261 62.300 0.116 0.000 1.349 112 V CB -0.101 31.772 31.823 0.084 0.000 1.428 112 V HN 1.093 nan 8.190 nan 0.000 0.495 113 A N 2.358 125.255 122.820 0.129 0.000 2.032 113 A HA -0.121 4.199 4.320 0.000 0.000 0.221 113 A C 1.011 178.650 177.584 0.092 0.000 1.165 113 A CA 1.734 53.843 52.037 0.119 0.000 0.645 113 A CB -0.113 18.973 19.000 0.144 0.000 0.807 113 A HN 0.743 nan 8.150 nan 0.000 0.453 114 D N -3.879 116.574 120.400 0.089 0.000 2.807 114 D HA 0.399 5.039 4.640 0.000 0.000 0.279 114 D C -1.951 174.400 176.300 0.085 0.000 1.247 114 D CA -0.184 53.863 54.000 0.079 0.000 0.749 114 D CB 1.378 42.226 40.800 0.080 0.000 1.264 114 D HN -0.028 nan 8.370 nan 0.000 0.421 115 V N 1.384 121.358 119.914 0.100 0.000 2.841 115 V HA 0.647 4.767 4.120 0.000 0.000 0.310 115 V C -0.836 175.393 176.094 0.224 0.000 1.090 115 V CA -0.634 61.752 62.300 0.144 0.000 0.930 115 V CB 2.077 33.973 31.823 0.121 0.000 1.014 115 V HN 0.444 nan 8.190 nan 0.000 0.425 116 L N 2.695 124.041 121.223 0.205 0.000 2.388 116 L HA 0.685 5.025 4.340 0.000 0.000 0.264 116 L C -0.804 176.067 176.870 0.001 0.000 0.998 116 L CA -0.146 54.775 54.840 0.134 0.000 0.817 116 L CB 2.052 44.166 42.059 0.091 0.000 1.338 116 L HN 0.695 nan 8.230 nan 0.000 0.414 117 D N 2.437 122.711 120.400 -0.211 0.000 2.193 117 D HA 0.376 5.016 4.640 0.000 0.000 0.244 117 D C -0.674 175.529 176.300 -0.162 0.000 1.064 117 D CA -0.166 53.589 54.000 -0.407 0.000 0.845 117 D CB 1.192 41.495 40.800 -0.829 0.000 1.148 117 D HN 0.207 nan 8.370 nan 0.000 0.464 118 K N 2.684 123.040 120.400 -0.074 0.000 3.271 118 K HA 0.355 4.675 4.320 0.000 0.000 0.192 118 K C 0.877 177.500 176.600 0.039 0.000 1.108 118 K CA -0.331 55.983 56.287 0.045 0.000 0.902 118 K CB 0.762 33.404 32.500 0.236 0.000 0.889 118 K HN 0.745 nan 8.250 nan 0.000 0.520 119 G N 1.608 110.382 108.800 -0.043 0.000 3.099 119 G HA2 -0.484 3.476 3.960 0.000 0.000 0.331 119 G HA3 -0.484 3.476 3.960 0.000 0.000 0.331 119 G C 1.186 176.080 174.900 -0.009 0.000 1.216 119 G CA 1.284 46.367 45.100 -0.028 0.000 0.977 119 G HN 0.385 nan 8.290 nan 0.000 0.600 120 S N 0.958 116.689 115.700 0.052 0.000 2.482 120 S HA 0.198 4.668 4.470 0.000 0.000 0.226 120 S C 1.643 176.254 174.600 0.018 0.000 1.048 120 S CA 2.461 60.702 58.200 0.069 0.000 1.158 120 S CB -1.118 62.168 63.200 0.144 0.000 1.130 120 S HN 2.018 nan 8.310 nan 0.000 0.413 121 G N -0.133 108.694 108.800 0.046 0.000 2.642 121 G HA2 0.575 4.535 3.960 0.000 0.000 0.291 121 G HA3 0.575 4.535 3.960 0.000 0.000 0.291 121 G C -1.170 173.421 174.900 -0.515 0.000 1.345 121 G CA -0.216 44.639 45.100 -0.409 0.000 1.043 121 G HN 0.588 nan 8.290 nan 0.000 0.528 122 V N -1.130 118.376 119.914 -0.679 0.000 2.815 122 V HA 0.650 4.771 4.120 0.000 0.000 0.314 122 V C -0.534 175.349 176.094 -0.352 0.000 1.064 122 V CA -0.626 61.468 62.300 -0.343 0.000 0.952 122 V CB 2.162 33.937 31.823 -0.081 0.000 1.020 122 V HN 0.460 nan 8.190 nan 0.000 0.439 123 V N 6.223 126.115 119.914 -0.037 0.000 2.483 123 V HA 0.538 4.658 4.120 0.000 0.000 0.295 123 V C -0.214 175.923 176.094 0.072 0.000 1.035 123 V CA -0.453 61.903 62.300 0.094 0.000 0.896 123 V CB 1.598 33.528 31.823 0.179 0.000 0.986 123 V HN 0.713 nan 8.190 nan 0.000 0.447 124 I N 5.792 126.402 120.570 0.066 0.000 2.468 124 I HA 0.521 4.691 4.170 0.000 0.000 0.284 124 I C -0.836 175.337 176.117 0.093 0.000 1.038 124 I CA -0.479 60.855 61.300 0.057 0.000 1.083 124 I CB 0.999 38.993 38.000 -0.010 0.000 1.223 124 I HN 0.535 nan 8.210 nan 0.000 0.443 125 I N 8.301 128.936 120.570 0.107 0.000 2.291 125 I HA 0.295 4.465 4.170 0.000 0.000 0.292 125 I C -0.012 176.194 176.117 0.148 0.000 1.064 125 I CA -0.039 61.339 61.300 0.128 0.000 1.269 125 I CB 1.101 39.167 38.000 0.110 0.000 1.418 125 I HN 0.563 nan 8.210 nan 0.000 0.485 126 M N 6.703 126.417 119.600 0.190 0.000 2.072 126 M HA 0.349 4.829 4.480 0.000 0.000 0.331 126 M C -1.220 175.241 176.300 0.268 0.000 1.004 126 M CA -0.508 54.921 55.300 0.215 0.000 0.952 126 M CB 0.820 33.546 32.600 0.211 0.000 1.511 126 M HN 0.414 nan 8.290 nan 0.000 0.422 127 D N 3.424 123.970 120.400 0.244 0.000 2.302 127 D HA 0.376 5.016 4.640 0.000 0.000 0.248 127 D C -0.868 175.538 176.300 0.178 0.000 1.094 127 D CA 0.136 54.279 54.000 0.238 0.000 0.897 127 D CB 2.439 43.399 40.800 0.266 0.000 1.200 127 D HN 0.493 nan 8.370 nan 0.000 0.429 128 V N 3.402 123.358 119.914 0.070 0.000 2.612 128 V HA 0.355 4.476 4.120 0.000 0.000 0.301 128 V C -1.889 174.142 176.094 -0.105 0.000 1.059 128 V CA -0.587 61.773 62.300 0.101 0.000 0.886 128 V CB 0.825 32.803 31.823 0.258 0.000 1.007 128 V HN 0.356 nan 8.190 nan 0.000 0.426 129 Y N 3.521 123.871 120.300 0.082 0.000 2.342 129 Y HA 0.742 5.292 4.550 0.000 0.000 0.334 129 Y C 0.769 176.511 175.900 -0.264 0.000 1.067 129 Y CA -0.524 57.491 58.100 -0.142 0.000 1.128 129 Y CB 2.247 40.527 38.460 -0.299 0.000 1.200 129 Y HN 0.654 nan 8.280 nan 0.000 0.464 130 S N 3.024 118.574 115.700 -0.249 0.000 2.498 130 S HA 0.562 5.032 4.470 0.000 0.000 0.317 130 S C -1.421 172.996 174.600 -0.305 0.000 1.090 130 S CA -0.845 57.247 58.200 -0.181 0.000 1.089 130 S CB 0.198 63.361 63.200 -0.062 0.000 0.997 130 S HN 0.422 nan 8.310 nan 0.000 0.470 131 Y N 0.710 121.026 120.300 0.026 0.000 2.487 131 Y HA 0.443 4.993 4.550 0.000 0.000 0.337 131 Y C 1.599 177.518 175.900 0.031 0.000 1.076 131 Y CA -1.006 57.107 58.100 0.022 0.000 1.115 131 Y CB 1.215 39.672 38.460 -0.006 0.000 1.235 131 Y HN 0.673 nan 8.280 nan 0.000 0.468 132 S N -0.118 115.695 115.700 0.187 0.000 2.297 132 S HA 0.008 4.478 4.470 0.000 0.000 0.200 132 S C 1.093 175.751 174.600 0.096 0.000 1.011 132 S CA 0.670 58.943 58.200 0.121 0.000 0.938 132 S CB -0.106 63.152 63.200 0.096 0.000 0.924 132 S HN 0.672 nan 8.310 nan 0.000 0.504 133 E N 1.125 121.374 120.200 0.081 0.000 2.066 133 E HA 0.256 4.606 4.350 0.000 0.000 0.207 133 E C 1.030 177.649 176.600 0.032 0.000 0.937 133 E CA 0.536 56.962 56.400 0.043 0.000 0.906 133 E CB 0.013 29.731 29.700 0.030 0.000 0.986 133 E HN 0.278 nan 8.360 nan 0.000 0.490 134 K N 0.824 121.240 120.400 0.026 0.000 2.536 134 K HA 0.232 4.552 4.320 0.000 0.000 0.203 134 K C -0.332 176.297 176.600 0.047 0.000 1.063 134 K CA -0.003 56.269 56.287 -0.026 0.000 1.063 134 K CB 1.321 33.793 32.500 -0.047 0.000 0.843 134 K HN 0.106 nan 8.250 nan 0.000 0.521 135 E N 1.481 121.765 120.200 0.139 0.000 2.166 135 E HA 0.196 4.546 4.350 0.000 0.000 0.275 135 E C -1.178 175.590 176.600 0.280 0.000 0.941 135 E CA -0.762 55.747 56.400 0.180 0.000 0.784 135 E CB 1.115 30.884 29.700 0.115 0.000 1.115 135 E HN -0.071 nan 8.360 nan 0.000 0.399 136 L N 5.830 127.195 121.223 0.236 0.000 2.410 136 L HA 0.191 4.531 4.340 0.000 0.000 0.273 136 L C -0.069 176.764 176.870 -0.062 0.000 1.144 136 L CA 0.815 55.604 54.840 -0.086 0.000 0.863 136 L CB 0.380 42.275 42.059 -0.272 0.000 1.140 136 L HN 0.793 nan 8.230 nan 0.000 0.463 137 I N 3.344 123.863 120.570 -0.085 0.000 3.136 137 I HA 0.081 4.251 4.170 0.000 0.000 0.262 137 I C 0.338 176.545 176.117 0.149 0.000 1.132 137 I CA 0.515 61.857 61.300 0.069 0.000 1.450 137 I CB 0.396 38.449 38.000 0.088 0.000 1.315 137 I HN 0.733 nan 8.210 nan 0.000 0.460 138 C N -1.357 117.988 119.300 0.074 0.000 3.090 138 C HA 0.569 5.029 4.460 0.000 0.000 0.305 138 C C -0.518 174.564 174.990 0.155 0.000 1.292 138 C CA -0.705 58.423 59.018 0.183 0.000 1.482 138 C CB 1.359 29.151 27.740 0.086 0.000 1.897 138 C HN 0.412 nan 8.230 nan 0.000 0.469 139 H N 1.929 121.076 119.070 0.128 0.000 2.689 139 H HA 0.522 5.078 4.556 0.000 0.000 0.346 139 H C -1.301 174.007 175.328 -0.034 0.000 1.037 139 H CA -0.309 55.715 56.048 -0.040 0.000 1.234 139 H CB 1.185 31.050 29.762 0.172 0.000 1.572 139 H HN 0.801 nan 8.280 nan 0.000 0.524 140 N N 3.742 122.331 118.700 -0.186 0.000 2.314 140 N HA 0.101 4.841 4.740 0.000 0.000 0.304 140 N C -1.183 174.170 175.510 -0.261 0.000 1.073 140 N CA -0.507 52.372 53.050 -0.285 0.000 0.822 140 N CB 2.655 41.073 38.487 -0.114 0.000 1.280 140 N HN 0.648 nan 8.380 nan 0.000 0.489 141 Q N 2.642 122.275 119.800 -0.279 0.000 2.464 141 Q HA 0.298 4.638 4.340 0.000 0.000 0.256 141 Q C -1.380 174.591 176.000 -0.047 0.000 1.020 141 Q CA -0.554 55.217 55.803 -0.053 0.000 0.716 141 Q CB 0.453 29.155 28.738 -0.061 0.000 1.230 141 Q HN 0.396 nan 8.270 nan 0.000 0.494 142 F N 1.052 121.025 119.950 0.038 0.000 2.438 142 F HA 0.203 4.730 4.527 0.000 0.000 0.356 142 F C 0.856 176.682 175.800 0.044 0.000 1.099 142 F CA -0.214 57.796 58.000 0.016 0.000 1.185 142 F CB 1.578 40.521 39.000 -0.096 0.000 1.115 142 F HN 0.244 nan 8.300 nan 0.000 0.526 143 S N 5.884 121.736 115.700 0.252 0.000 2.423 143 S HA 0.665 5.135 4.470 0.000 0.000 0.317 143 S C -0.508 174.237 174.600 0.241 0.000 1.065 143 S CA -0.644 57.685 58.200 0.214 0.000 1.111 143 S CB -0.312 62.996 63.200 0.181 0.000 0.968 143 S HN 0.552 nan 8.310 nan 0.000 0.474 144 L N 3.560 124.888 121.223 0.175 0.000 2.347 144 L HA 0.766 5.106 4.340 0.000 0.000 0.268 144 L C -0.780 176.225 176.870 0.225 0.000 1.019 144 L CA -1.169 53.766 54.840 0.159 0.000 0.806 144 L CB 1.020 43.101 42.059 0.036 0.000 1.339 144 L HN 0.670 nan 8.230 nan 0.000 0.463 145 F N 1.124 121.088 119.950 0.023 0.000 2.653 145 F HA 0.446 4.973 4.527 0.000 0.000 0.327 145 F C -1.380 174.411 175.800 -0.014 0.000 1.195 145 F CA -0.431 57.578 58.000 0.015 0.000 0.993 145 F CB 1.054 40.074 39.000 0.034 0.000 1.259 145 F HN 0.139 nan 8.300 nan 0.000 0.478 146 L N 7.153 128.094 121.223 -0.470 0.000 2.260 146 L HA 0.395 4.735 4.340 0.000 0.000 0.289 146 L C -0.112 176.459 176.870 -0.498 0.000 1.057 146 L CA -1.204 53.428 54.840 -0.347 0.000 0.811 146 L CB 1.439 43.340 42.059 -0.263 0.000 1.184 146 L HN 0.556 nan 8.230 nan 0.000 0.429 147 V N 1.657 121.459 119.914 -0.187 0.000 2.377 147 V HA 0.560 4.680 4.120 0.000 0.000 0.254 147 V C 0.929 176.985 176.094 -0.064 0.000 1.060 147 V CA 0.666 62.938 62.300 -0.046 0.000 1.068 147 V CB -0.186 31.718 31.823 0.136 0.000 1.113 147 V HN 1.099 nan 8.190 nan 0.000 0.484 148 G N 3.827 112.564 108.800 -0.105 0.000 2.799 148 G HA2 -0.279 3.681 3.960 0.000 0.000 0.200 148 G HA3 -0.279 3.681 3.960 0.000 0.000 0.200 148 G C 1.075 175.932 174.900 -0.071 0.000 1.206 148 G CA 0.212 45.277 45.100 -0.058 0.000 0.827 148 G HN 0.791 nan 8.290 nan 0.000 0.511 149 S N 1.472 117.119 115.700 -0.089 0.000 2.440 149 S HA 0.177 4.647 4.470 0.000 0.000 0.238 149 S C 1.607 176.190 174.600 -0.027 0.000 1.010 149 S CA 1.174 59.340 58.200 -0.056 0.000 0.972 149 S CB -0.496 62.661 63.200 -0.071 0.000 0.774 149 S HN 1.415 nan 8.310 nan 0.000 0.501 150 G N -0.360 108.382 108.800 -0.096 0.000 2.398 150 G HA2 0.447 4.407 3.960 0.000 0.000 0.246 150 G HA3 0.447 4.407 3.960 0.000 0.000 0.246 150 G C 0.653 175.517 174.900 -0.060 0.000 1.289 150 G CA 0.106 45.159 45.100 -0.078 0.000 0.869 150 G HN 0.418 nan 8.290 nan 0.000 0.543 151 G N 1.403 110.175 108.800 -0.047 0.000 4.452 151 G HA2 0.176 4.136 3.960 0.000 0.000 0.157 151 G HA3 0.176 4.136 3.960 0.000 0.000 0.157 151 G C 0.499 175.383 174.900 -0.027 0.000 0.823 151 G CA 0.225 45.298 45.100 -0.045 0.000 0.808 151 G HN 0.701 nan 8.290 nan 0.000 0.443 152 F N 1.383 121.319 119.950 -0.023 0.000 1.996 152 F HA 0.635 5.162 4.527 0.000 0.000 0.241 152 F C 1.619 177.415 175.800 -0.007 0.000 1.049 152 F CA 0.559 58.550 58.000 -0.014 0.000 1.222 152 F CB -0.496 38.495 39.000 -0.015 0.000 1.834 152 F HN 0.029 nan 8.300 nan 0.000 0.508 153 G N -1.509 107.384 108.800 0.155 0.000 2.808 153 G HA2 0.419 4.379 3.960 0.000 0.000 0.210 153 G HA3 0.419 4.379 3.960 0.000 0.000 0.210 153 G C 1.052 175.943 174.900 -0.015 0.000 1.177 153 G CA 0.349 45.456 45.100 0.011 0.000 0.853 153 G HN 1.240 nan 8.290 nan 0.000 0.625 154 G N 1.057 109.985 108.800 0.214 0.000 2.564 154 G HA2 -0.287 3.673 3.960 0.000 0.000 0.309 154 G HA3 -0.287 3.673 3.960 0.000 0.000 0.309 154 G C 0.484 175.434 174.900 0.083 0.000 1.320 154 G CA 1.003 46.231 45.100 0.213 0.000 0.941 154 G HN 0.906 nan 8.290 nan 0.000 0.543 155 K N -0.860 119.593 120.400 0.087 0.000 2.632 155 K HA 0.765 5.085 4.320 0.000 0.000 0.267 155 K C 0.912 177.523 176.600 0.018 0.000 1.028 155 K CA -0.708 55.608 56.287 0.048 0.000 1.045 155 K CB 1.131 33.667 32.500 0.060 0.000 1.400 155 K HN 0.483 nan 8.250 nan 0.000 0.522 156 R N -0.600 119.910 120.500 0.018 0.000 2.556 156 R HA 0.087 4.427 4.340 0.000 0.000 0.276 156 R C 0.193 176.504 176.300 0.017 0.000 0.931 156 R CA 0.265 56.369 56.100 0.008 0.000 1.061 156 R CB 1.298 31.599 30.300 0.000 0.000 1.432 156 R HN 0.873 nan 8.270 nan 0.000 0.547 157 T N -2.572 111.997 114.554 0.025 0.000 2.773 157 T HA 0.550 4.900 4.350 0.000 0.000 0.278 157 T C -0.772 173.950 174.700 0.035 0.000 1.011 157 T CA -0.748 61.367 62.100 0.025 0.000 1.014 157 T CB 2.140 71.019 68.868 0.017 0.000 1.293 157 T HN -0.093 nan 8.240 nan 0.000 0.554 158 S N -0.298 115.422 115.700 0.032 0.000 2.599 158 S HA 0.325 4.795 4.470 0.000 0.000 0.269 158 S C -1.209 173.409 174.600 0.030 0.000 1.135 158 S CA -0.604 57.619 58.200 0.038 0.000 1.027 158 S CB 0.734 63.964 63.200 0.050 0.000 1.129 158 S HN 0.704 nan 8.310 nan 0.000 0.458 159 D N 2.891 123.308 120.400 0.029 0.000 2.355 159 D HA 0.155 4.795 4.640 0.000 0.000 0.253 159 D C 1.050 177.369 176.300 0.030 0.000 1.187 159 D CA 0.386 54.401 54.000 0.025 0.000 0.900 159 D CB 0.295 41.109 40.800 0.024 0.000 0.915 159 D HN 0.305 nan 8.370 nan 0.000 0.516 160 K N -0.470 119.951 120.400 0.036 0.000 2.435 160 K HA 0.179 4.499 4.320 0.000 0.000 0.199 160 K C -0.049 176.574 176.600 0.039 0.000 1.153 160 K CA -0.079 56.237 56.287 0.047 0.000 0.974 160 K CB 1.022 33.558 32.500 0.060 0.000 0.997 160 K HN 0.051 nan 8.250 nan 0.000 0.547 161 V N 1.598 121.526 119.914 0.023 0.000 2.644 161 V HA 0.331 4.451 4.120 0.000 0.000 0.295 161 V C -0.857 175.205 176.094 -0.052 0.000 1.053 161 V CA -0.764 61.537 62.300 0.001 0.000 0.987 161 V CB 1.255 33.091 31.823 0.021 0.000 1.006 161 V HN 0.005 nan 8.190 nan 0.000 0.472 162 K N 5.455 125.782 120.400 -0.122 0.000 2.219 162 K HA 0.310 4.630 4.320 0.000 0.000 0.280 162 K C -0.525 176.039 176.600 -0.060 0.000 1.104 162 K CA -0.124 56.032 56.287 -0.217 0.000 0.925 162 K CB 0.834 32.951 32.500 -0.639 0.000 1.261 162 K HN 0.598 nan 8.250 nan 0.000 0.445 163 V N 2.241 122.150 119.914 -0.008 0.000 2.872 163 V HA 0.017 4.137 4.120 0.000 0.000 0.307 163 V C 1.140 177.286 176.094 0.086 0.000 1.072 163 V CA -0.405 61.912 62.300 0.029 0.000 1.148 163 V CB 0.561 32.397 31.823 0.022 0.000 0.954 163 V HN 0.740 nan 8.190 nan 0.000 0.490 164 A N 4.494 127.344 122.820 0.049 0.000 2.296 164 A HA 0.701 5.021 4.320 0.000 0.000 0.264 164 A C -0.332 177.304 177.584 0.086 0.000 1.097 164 A CA -0.392 51.678 52.037 0.055 0.000 0.811 164 A CB 0.662 19.645 19.000 -0.028 0.000 1.072 164 A HN 0.784 nan 8.150 nan 0.000 0.495 165 V N -0.124 119.855 119.914 0.109 0.000 2.760 165 V HA 0.597 4.717 4.120 0.000 0.000 0.309 165 V C 0.496 176.604 176.094 0.023 0.000 1.077 165 V CA -0.450 61.895 62.300 0.075 0.000 0.910 165 V CB 1.335 33.214 31.823 0.093 0.000 1.008 165 V HN 1.304 nan 8.190 nan 0.000 0.424 166 A N 4.919 127.714 122.820 -0.042 0.000 2.445 166 A HA 0.631 4.952 4.320 0.000 0.000 0.242 166 A C 0.140 177.592 177.584 -0.219 0.000 1.075 166 A CA -0.194 51.768 52.037 -0.125 0.000 0.777 166 A CB 0.071 18.989 19.000 -0.136 0.000 1.013 166 A HN 1.060 nan 8.150 nan 0.000 0.493 167 I N -0.099 120.252 120.570 -0.365 0.000 2.662 167 I HA 0.483 4.654 4.170 0.000 0.000 0.291 167 I C -2.408 173.219 176.117 -0.818 0.000 1.046 167 I CA -2.041 58.828 61.300 -0.718 0.000 1.361 167 I CB 0.330 37.706 38.000 -1.041 0.000 1.429 167 I HN 0.300 nan 8.210 nan 0.000 0.558 168 P HA -0.004 nan 4.420 nan 0.000 0.266 168 P C -0.699 176.294 177.300 -0.511 0.000 1.193 168 P CA 0.050 62.728 63.100 -0.702 0.000 0.770 168 P CB 0.271 31.604 31.700 -0.612 0.000 0.836 169 N N 3.731 122.274 118.700 -0.261 0.000 3.124 169 N HA 0.095 4.835 4.740 0.000 0.000 0.284 169 N C -0.476 175.017 175.510 -0.028 0.000 1.209 169 N CA -0.219 52.750 53.050 -0.134 0.000 1.149 169 N CB -0.681 37.743 38.487 -0.104 0.000 1.434 169 N HN 0.398 nan 8.380 nan 0.000 0.529 170 R N 0.063 120.607 120.500 0.073 0.000 2.753 170 R HA 0.435 4.775 4.340 0.000 0.000 0.272 170 R C -3.199 173.310 176.300 0.349 0.000 1.034 170 R CA -1.190 55.010 56.100 0.166 0.000 0.869 170 R CB 0.445 30.829 30.300 0.140 0.000 1.264 170 R HN -0.015 nan 8.270 nan 0.000 0.481 171 P HA 0.133 nan 4.420 nan 0.000 0.266 171 P C -2.397 174.945 177.300 0.070 0.000 1.195 171 P CA -0.891 62.309 63.100 0.166 0.000 0.768 171 P CB -0.162 31.576 31.700 0.065 0.000 0.838 172 P HA -0.010 nan 4.420 nan 0.000 0.266 172 P C 0.643 177.670 177.300 -0.454 0.000 1.193 172 P CA 0.422 62.922 63.100 -0.999 0.000 0.770 172 P CB 0.301 31.415 31.700 -0.978 0.000 0.836 173 D N 0.605 120.775 120.400 -0.383 0.000 2.234 173 D HA 0.101 4.741 4.640 0.000 0.000 0.205 173 D C 0.570 176.851 176.300 -0.031 0.000 0.962 173 D CA 1.164 55.118 54.000 -0.076 0.000 0.855 173 D CB 0.279 41.128 40.800 0.082 0.000 0.951 173 D HN 0.428 nan 8.370 nan 0.000 0.500 174 A N -0.197 122.577 122.820 -0.076 0.000 2.605 174 A HA 0.510 4.830 4.320 0.000 0.000 0.294 174 A C -1.692 175.836 177.584 -0.093 0.000 1.062 174 A CA -0.615 51.395 52.037 -0.046 0.000 0.682 174 A CB 1.951 20.960 19.000 0.016 0.000 1.278 174 A HN -0.020 nan 8.150 nan 0.000 0.410 175 V N 2.813 122.679 119.914 -0.081 0.000 2.610 175 V HA 0.692 4.812 4.120 0.000 0.000 0.298 175 V C -1.624 174.446 176.094 -0.040 0.000 1.067 175 V CA -0.462 61.796 62.300 -0.070 0.000 0.894 175 V CB 1.038 32.805 31.823 -0.093 0.000 1.015 175 V HN 0.864 nan 8.190 nan 0.000 0.432 176 L N 5.888 127.098 121.223 -0.022 0.000 2.325 176 L HA 0.787 5.127 4.340 0.000 0.000 0.278 176 L C 0.529 177.399 176.870 -0.001 0.000 1.023 176 L CA -0.504 54.326 54.840 -0.016 0.000 0.811 176 L CB 2.213 44.261 42.059 -0.019 0.000 1.249 176 L HN 0.811 nan 8.230 nan 0.000 0.431 177 T N -2.002 112.552 114.554 0.000 0.000 2.925 177 T HA 0.635 4.985 4.350 0.000 0.000 0.285 177 T C -0.832 173.881 174.700 0.021 0.000 1.021 177 T CA -0.784 61.319 62.100 0.004 0.000 1.042 177 T CB 2.052 70.918 68.868 -0.003 0.000 1.037 177 T HN 0.497 nan 8.240 nan 0.000 0.481 178 D N 0.663 121.072 120.400 0.015 0.000 2.896 178 D HA 0.436 5.076 4.640 0.000 0.000 0.241 178 D C -0.983 175.303 176.300 -0.023 0.000 1.188 178 D CA -0.414 53.615 54.000 0.049 0.000 0.879 178 D CB 1.897 42.800 40.800 0.170 0.000 1.553 178 D HN 0.558 nan 8.370 nan 0.000 0.515 179 T N 1.893 116.458 114.554 0.017 0.000 2.728 179 T HA 0.353 4.703 4.350 0.000 0.000 0.296 179 T C 0.138 174.827 174.700 -0.019 0.000 0.940 179 T CA -0.362 61.730 62.100 -0.014 0.000 1.013 179 T CB 0.849 69.723 68.868 0.011 0.000 0.912 179 T HN 0.175 nan 8.240 nan 0.000 0.484 180 T N 3.047 117.539 114.554 -0.103 0.000 2.913 180 T HA 0.280 4.630 4.350 0.000 0.000 0.297 180 T C 0.688 175.384 174.700 -0.007 0.000 1.029 180 T CA -0.291 61.744 62.100 -0.108 0.000 1.104 180 T CB 1.018 69.763 68.868 -0.204 0.000 0.964 180 T HN 0.574 nan 8.240 nan 0.000 0.532 181 S N 1.406 117.130 115.700 0.041 0.000 2.601 181 S HA 0.199 4.669 4.470 0.000 0.000 0.271 181 S C 1.275 175.903 174.600 0.045 0.000 1.305 181 S CA -0.834 57.396 58.200 0.049 0.000 1.022 181 S CB 0.367 63.608 63.200 0.068 0.000 0.940 181 S HN 0.543 nan 8.310 nan 0.000 0.525 182 L N 3.715 124.964 121.223 0.044 0.000 2.353 182 L HA 0.088 4.428 4.340 0.000 0.000 0.220 182 L C 1.513 178.420 176.870 0.062 0.000 1.133 182 L CA 1.582 56.452 54.840 0.049 0.000 0.798 182 L CB -0.587 41.498 42.059 0.042 0.000 0.922 182 L HN 0.673 nan 8.230 nan 0.000 0.445 183 N N -1.710 117.029 118.700 0.064 0.000 2.204 183 N HA -0.024 4.716 4.740 0.000 0.000 0.219 183 N C 1.255 176.816 175.510 0.085 0.000 1.151 183 N CA -0.050 53.045 53.050 0.074 0.000 0.867 183 N CB 0.755 39.281 38.487 0.065 0.000 1.043 183 N HN 0.258 nan 8.380 nan 0.000 0.516 184 Q N 1.913 121.764 119.800 0.086 0.000 2.062 184 Q HA -0.103 4.237 4.340 0.000 0.000 0.209 184 Q C 1.975 178.047 176.000 0.121 0.000 0.996 184 Q CA 2.288 58.152 55.803 0.103 0.000 0.859 184 Q CB -0.329 28.459 28.738 0.084 0.000 0.920 184 Q HN 0.400 nan 8.270 nan 0.000 0.415 185 A N -0.165 122.738 122.820 0.138 0.000 1.902 185 A HA -0.044 4.276 4.320 0.000 0.000 0.217 185 A C 2.255 179.960 177.584 0.201 0.000 1.181 185 A CA 1.847 54.020 52.037 0.227 0.000 0.623 185 A CB -1.124 18.022 19.000 0.243 0.000 0.818 185 A HN 0.497 nan 8.150 nan 0.000 0.443 186 A N -0.830 122.076 122.820 0.144 0.000 1.978 186 A HA -0.026 4.294 4.320 0.000 0.000 0.220 186 A C 2.108 179.729 177.584 0.061 0.000 1.170 186 A CA 1.826 53.931 52.037 0.113 0.000 0.636 186 A CB -0.430 18.631 19.000 0.101 0.000 0.810 186 A HN 0.662 nan 8.150 nan 0.000 0.448 187 L N -2.560 118.695 121.223 0.054 0.000 2.145 187 L HA 0.100 4.441 4.340 0.000 0.000 0.201 187 L C 2.216 179.054 176.870 -0.053 0.000 1.075 187 L CA 1.758 56.606 54.840 0.013 0.000 0.773 187 L CB -0.864 41.217 42.059 0.036 0.000 0.936 187 L HN 0.434 nan 8.230 nan 0.000 0.451 188 Y N 1.639 121.839 120.300 -0.167 0.000 2.207 188 Y HA -0.281 4.269 4.550 0.000 0.000 0.287 188 Y C 2.669 178.299 175.900 -0.449 0.000 1.156 188 Y CA 2.284 60.203 58.100 -0.302 0.000 1.182 188 Y CB -0.264 37.965 38.460 -0.385 0.000 0.979 188 Y HN 0.351 nan 8.280 nan 0.000 0.521 189 R N 0.095 120.319 120.500 -0.459 0.000 2.152 189 R HA -0.142 4.198 4.340 0.000 0.000 0.232 189 R C 1.748 177.504 176.300 -0.906 0.000 1.117 189 R CA 1.762 57.524 56.100 -0.563 0.000 0.981 189 R CB -1.173 29.042 30.300 -0.141 0.000 0.870 189 R HN 0.409 nan 8.270 nan 0.000 0.451 190 L N 1.244 122.087 121.223 -0.633 0.000 2.549 190 L HA -0.033 4.307 4.340 0.000 0.000 0.230 190 L C 1.268 177.904 176.870 -0.391 0.000 1.162 190 L CA 0.685 55.208 54.840 -0.528 0.000 0.834 190 L CB -0.173 41.789 42.059 -0.162 0.000 0.947 190 L HN 0.221 nan 8.230 nan 0.000 0.452 191 S N -0.759 114.648 115.700 -0.488 0.000 2.634 191 S HA 0.292 4.762 4.470 0.000 0.000 0.221 191 S C 1.300 175.737 174.600 -0.272 0.000 0.952 191 S CA 0.613 58.633 58.200 -0.298 0.000 0.930 191 S CB 0.616 63.603 63.200 -0.354 0.000 0.780 191 S HN 0.696 nan 8.310 nan 0.000 0.498 192 G N 1.560 110.110 108.800 -0.416 0.000 3.180 192 G HA2 -0.171 3.789 3.960 0.000 0.000 0.197 192 G HA3 -0.171 3.789 3.960 0.000 0.000 0.197 192 G C -0.234 174.515 174.900 -0.252 0.000 1.149 192 G CA -0.336 44.650 45.100 -0.189 0.000 0.847 192 G HN 0.434 nan 8.290 nan 0.000 0.469 193 D N 0.867 121.110 120.400 -0.261 0.000 2.383 193 D HA 0.328 4.968 4.640 0.000 0.000 0.245 193 D C 0.290 176.595 176.300 0.008 0.000 1.263 193 D CA -0.508 53.501 54.000 0.015 0.000 0.936 193 D CB -0.053 40.893 40.800 0.244 0.000 1.053 193 D HN 0.413 nan 8.370 nan 0.000 0.507 194 W N 2.386 123.790 121.300 0.173 0.000 3.388 194 W HA 0.143 4.803 4.660 0.000 0.000 0.324 194 W C 1.074 177.679 176.519 0.145 0.000 1.250 194 W CA -0.886 56.556 57.345 0.162 0.000 1.809 194 W CB -0.442 29.075 29.460 0.094 0.000 1.083 194 W HN 0.267 nan 8.180 nan 0.000 0.685 195 N N 2.337 121.221 118.700 0.306 0.000 2.301 195 N HA -0.091 4.649 4.740 0.000 0.000 0.267 195 N C -1.488 174.066 175.510 0.074 0.000 1.304 195 N CA -0.225 52.913 53.050 0.147 0.000 0.851 195 N CB 1.197 39.714 38.487 0.050 0.000 1.070 195 N HN -0.046 nan 8.380 nan 0.000 0.483 196 P HA -0.121 nan 4.420 nan 0.000 0.221 196 P C 1.468 178.730 177.300 -0.063 0.000 1.145 196 P CA 0.376 63.495 63.100 0.032 0.000 0.795 196 P CB 0.205 31.925 31.700 0.032 0.000 0.775 197 L N -0.682 120.416 121.223 -0.208 0.000 2.261 197 L HA -0.171 4.169 4.340 0.000 0.000 0.216 197 L C 1.509 178.139 176.870 -0.400 0.000 1.114 197 L CA 2.005 56.641 54.840 -0.341 0.000 0.777 197 L CB -1.062 40.693 42.059 -0.505 0.000 0.910 197 L HN 0.170 nan 8.230 nan 0.000 0.440 198 H N -1.957 117.047 119.070 -0.110 0.000 2.529 198 H HA 0.263 4.819 4.556 0.000 0.000 0.277 198 H C 1.527 176.857 175.328 0.003 0.000 1.004 198 H CA 0.884 56.853 56.048 -0.130 0.000 1.167 198 H CB 1.045 30.568 29.762 -0.399 0.000 1.445 198 H HN 0.472 nan 8.280 nan 0.000 0.554 199 I N -0.338 120.293 120.570 0.102 0.000 5.251 199 I HA 0.007 4.177 4.170 0.000 0.000 0.340 199 I C -0.624 175.543 176.117 0.084 0.000 1.201 199 I CA 0.004 61.374 61.300 0.117 0.000 1.500 199 I CB 1.091 39.184 38.000 0.155 0.000 1.636 199 I HN -0.121 nan 8.210 nan 0.000 0.561 200 D N 3.182 123.619 120.400 0.062 0.000 2.295 200 D HA 0.314 4.954 4.640 0.000 0.000 0.248 200 D C -2.093 174.229 176.300 0.037 0.000 1.154 200 D CA -1.554 52.475 54.000 0.050 0.000 0.857 200 D CB 1.188 42.014 40.800 0.043 0.000 1.117 200 D HN 0.057 nan 8.370 nan 0.000 0.468 213 I N -1.232 119.337 120.570 -0.003 0.000 2.750 213 I HA 0.707 4.878 4.170 0.000 0.000 0.308 213 I C -0.540 175.620 176.117 0.073 0.000 1.016 213 I CA -1.345 59.882 61.300 -0.122 0.000 1.098 213 I CB 1.401 39.240 38.000 -0.268 0.000 1.279 213 I HN 0.223 nan 8.210 nan 0.000 0.454 214 L N 3.511 124.701 121.223 -0.056 0.000 2.417 214 L HA 0.310 4.650 4.340 0.000 0.000 0.268 214 L C -0.107 176.657 176.870 -0.176 0.000 1.158 214 L CA 0.367 55.180 54.840 -0.046 0.000 0.819 214 L CB 0.103 42.108 42.059 -0.090 0.000 1.112 214 L HN 0.512 nan 8.230 nan 0.000 0.458 215 H N 3.061 121.804 119.070 -0.545 0.000 2.928 215 H HA 0.153 4.709 4.556 0.000 0.000 0.338 215 H C 1.232 176.307 175.328 -0.422 0.000 1.047 215 H CA 0.723 56.376 56.048 -0.658 0.000 1.435 215 H CB 0.540 30.017 29.762 -0.475 0.000 1.428 215 H HN 0.802 nan 8.280 nan 0.000 0.590 216 G N 2.767 111.362 108.800 -0.341 0.000 2.440 216 G HA2 -0.227 3.734 3.960 0.000 0.000 0.218 216 G HA3 -0.227 3.734 3.960 0.000 0.000 0.218 216 G C 1.486 176.163 174.900 -0.373 0.000 1.154 216 G CA 0.464 45.201 45.100 -0.605 0.000 0.767 216 G HN 0.600 nan 8.290 nan 0.000 0.552 217 L N -0.080 120.976 121.223 -0.277 0.000 2.353 217 L HA -0.062 4.278 4.340 0.000 0.000 0.220 217 L C 2.876 179.746 176.870 -0.001 0.000 1.133 217 L CA 0.332 55.186 54.840 0.025 0.000 0.798 217 L CB -0.344 41.806 42.059 0.152 0.000 0.922 217 L HN 0.432 nan 8.230 nan 0.000 0.445 218 C N -0.342 118.678 119.300 -0.466 0.000 2.500 218 C HA -0.115 4.345 4.460 0.000 0.000 0.279 218 C C 2.938 177.899 174.990 -0.047 0.000 1.288 218 C CA 1.371 59.937 59.018 -0.754 0.000 1.710 218 C CB -0.514 26.589 27.740 -1.062 0.000 2.052 218 C HN 0.506 nan 8.230 nan 0.000 0.488 219 T N 0.709 115.265 114.554 0.003 0.000 2.759 219 T HA -0.174 4.176 4.350 0.000 0.000 0.269 219 T C 1.425 176.283 174.700 0.264 0.000 1.042 219 T CA 1.920 64.078 62.100 0.096 0.000 1.140 219 T CB -0.595 68.311 68.868 0.063 0.000 0.864 219 T HN 0.633 nan 8.240 nan 0.000 0.455 220 F N 2.173 122.221 119.950 0.164 0.000 2.095 220 F HA -0.041 4.486 4.527 0.000 0.000 0.298 220 F C 2.402 178.275 175.800 0.123 0.000 1.104 220 F CA 1.470 59.601 58.000 0.219 0.000 1.232 220 F CB -0.887 38.289 39.000 0.294 0.000 0.987 220 F HN 0.166 nan 8.300 nan 0.000 0.475 221 G N -0.482 108.426 108.800 0.180 0.000 2.418 221 G HA2 -0.278 3.683 3.960 0.000 0.000 0.217 221 G HA3 -0.278 3.683 3.960 0.000 0.000 0.217 221 G C 1.632 176.428 174.900 -0.175 0.000 1.158 221 G CA 0.915 45.994 45.100 -0.035 0.000 0.771 221 G HN 0.388 nan 8.290 nan 0.000 0.545 222 F N 1.720 121.557 119.950 -0.188 0.000 2.011 222 F HA -0.139 4.388 4.527 0.000 0.000 0.296 222 F C 3.239 178.917 175.800 -0.203 0.000 1.144 222 F CA 1.962 59.855 58.000 -0.179 0.000 1.185 222 F CB -0.648 38.276 39.000 -0.126 0.000 0.961 222 F HN 0.093 nan 8.300 nan 0.000 0.485 223 S N -0.098 115.619 115.700 0.028 0.000 2.365 223 S HA -0.280 4.190 4.470 0.000 0.000 0.225 223 S C 2.257 176.592 174.600 -0.441 0.000 1.039 223 S CA 1.208 59.291 58.200 -0.195 0.000 1.033 223 S CB -0.926 62.175 63.200 -0.167 0.000 0.887 223 S HN 0.426 nan 8.310 nan 0.000 0.447 224 A N 1.566 124.091 122.820 -0.491 0.000 1.908 224 A HA -0.166 4.154 4.320 0.000 0.000 0.218 224 A C 2.095 179.534 177.584 -0.242 0.000 1.181 224 A CA 1.769 53.543 52.037 -0.438 0.000 0.627 224 A CB -0.599 18.096 19.000 -0.507 0.000 0.818 224 A HN 0.447 nan 8.150 nan 0.000 0.445 225 R N -1.055 119.276 120.500 -0.281 0.000 2.096 225 R HA -0.141 4.199 4.340 0.000 0.000 0.235 225 R C 2.323 178.518 176.300 -0.175 0.000 1.127 225 R CA 1.267 57.197 56.100 -0.283 0.000 0.968 225 R CB -0.141 29.940 30.300 -0.366 0.000 0.861 225 R HN 0.331 nan 8.270 nan 0.000 0.440 226 R N -0.036 120.376 120.500 -0.146 0.000 2.066 226 R HA -0.050 4.290 4.340 0.000 0.000 0.232 226 R C 2.294 178.566 176.300 -0.048 0.000 1.131 226 R CA 1.036 57.085 56.100 -0.085 0.000 0.955 226 R CB -0.980 29.282 30.300 -0.064 0.000 0.851 226 R HN 0.149 nan 8.270 nan 0.000 0.432 227 V N 2.103 121.969 119.914 -0.080 0.000 2.332 227 V HA -0.250 3.870 4.120 0.000 0.000 0.248 227 V C 2.477 178.639 176.094 0.113 0.000 1.055 227 V CA 1.732 64.052 62.300 0.035 0.000 1.038 227 V CB -0.670 31.075 31.823 -0.130 0.000 0.651 227 V HN 0.180 nan 8.190 nan 0.000 0.450 228 L N 0.874 122.159 121.223 0.102 0.000 2.042 228 L HA -0.258 4.082 4.340 0.000 0.000 0.210 228 L C 2.581 179.510 176.870 0.098 0.000 1.076 228 L CA 2.684 57.623 54.840 0.165 0.000 0.749 228 L CB -0.740 41.391 42.059 0.119 0.000 0.893 228 L HN 0.637 nan 8.230 nan 0.000 0.432 229 Q N -1.689 118.134 119.800 0.038 0.000 2.269 229 Q HA -0.196 4.144 4.340 0.000 0.000 0.201 229 Q C 2.106 178.076 176.000 -0.050 0.000 0.946 229 Q CA 1.103 56.917 55.803 0.018 0.000 0.877 229 Q CB -0.314 28.432 28.738 0.013 0.000 0.963 229 Q HN 0.590 nan 8.270 nan 0.000 0.472 230 Q N 0.162 119.906 119.800 -0.094 0.000 2.123 230 Q HA 0.043 4.383 4.340 0.000 0.000 0.196 230 Q C 0.392 176.066 176.000 -0.543 0.000 0.958 230 Q CA 1.308 56.914 55.803 -0.329 0.000 0.841 230 Q CB 0.211 28.715 28.738 -0.391 0.000 0.915 230 Q HN 0.483 nan 8.270 nan 0.000 0.455 231 F N -1.488 118.456 119.950 -0.010 0.000 2.688 231 F HA 0.516 5.043 4.527 0.000 0.000 0.310 231 F C 0.661 176.461 175.800 -0.000 0.000 1.098 231 F CA 0.195 58.191 58.000 -0.006 0.000 1.228 231 F CB 1.146 40.140 39.000 -0.010 0.000 1.042 231 F HN 0.120 nan 8.300 nan 0.000 0.557 232 A N -0.975 121.918 122.820 0.123 0.000 2.674 232 A HA 0.231 4.552 4.320 0.000 0.000 0.274 232 A C 0.343 177.970 177.584 0.072 0.000 1.065 232 A CA -0.184 51.914 52.037 0.102 0.000 0.978 232 A CB 0.038 19.112 19.000 0.122 0.000 1.242 232 A HN 0.148 nan 8.150 nan 0.000 0.583 233 D N 1.017 121.441 120.400 0.040 0.000 2.689 233 D HA -0.212 4.428 4.640 0.000 0.000 0.237 233 D C 0.160 176.492 176.300 0.053 0.000 1.148 233 D CA 1.332 55.347 54.000 0.026 0.000 0.656 233 D CB -1.696 39.114 40.800 0.016 0.000 1.050 233 D HN 0.785 nan 8.370 nan 0.000 0.426 234 N N -0.260 118.496 118.700 0.093 0.000 2.661 234 N HA -0.240 4.500 4.740 0.000 0.000 0.249 234 N C -0.422 175.176 175.510 0.147 0.000 1.142 234 N CA 0.809 53.961 53.050 0.170 0.000 0.727 234 N CB -0.289 38.286 38.487 0.148 0.000 1.099 234 N HN 0.301 nan 8.380 nan 0.000 0.558 235 D N 0.821 121.288 120.400 0.112 0.000 2.483 235 D HA 0.173 4.813 4.640 0.000 0.000 0.220 235 D C 1.268 177.642 176.300 0.123 0.000 1.173 235 D CA -0.230 53.824 54.000 0.090 0.000 0.964 235 D CB 0.574 41.415 40.800 0.068 0.000 1.046 235 D HN -0.024 nan 8.370 nan 0.000 0.517 236 V N 3.014 123.005 119.914 0.127 0.000 2.363 236 V HA -0.355 3.765 4.120 0.000 0.000 0.254 236 V C 2.552 178.717 176.094 0.120 0.000 1.074 236 V CA 2.342 64.710 62.300 0.114 0.000 1.069 236 V CB -0.879 30.995 31.823 0.085 0.000 0.659 236 V HN 0.653 nan 8.190 nan 0.000 0.455 237 S N 0.515 116.272 115.700 0.095 0.000 2.419 237 S HA -0.191 4.279 4.470 0.000 0.000 0.233 237 S C 1.879 176.539 174.600 0.099 0.000 1.016 237 S CA 1.227 59.479 58.200 0.088 0.000 0.974 237 S CB -0.479 62.759 63.200 0.063 0.000 0.786 237 S HN 0.680 nan 8.310 nan 0.000 0.492 238 R N -0.535 120.031 120.500 0.110 0.000 2.299 238 R HA 0.268 4.608 4.340 0.000 0.000 0.197 238 R C -0.389 175.967 176.300 0.093 0.000 0.971 238 R CA -0.022 56.130 56.100 0.086 0.000 1.030 238 R CB -0.167 30.176 30.300 0.072 0.000 0.932 238 R HN 0.426 nan 8.270 nan 0.000 0.477 239 F N 2.187 122.134 119.950 -0.005 0.000 2.464 239 F HA 0.126 4.653 4.527 0.000 0.000 0.353 239 F C 1.005 176.781 175.800 -0.041 0.000 1.191 239 F CA -0.139 57.844 58.000 -0.028 0.000 1.147 239 F CB 0.475 39.450 39.000 -0.042 0.000 1.294 239 F HN -0.240 nan 8.300 nan 0.000 0.583 240 K N 3.576 123.944 120.400 -0.053 0.000 2.099 240 K HA 0.408 4.728 4.320 0.000 0.000 0.203 240 K C 0.219 176.786 176.600 -0.055 0.000 1.047 240 K CA 0.766 57.034 56.287 -0.032 0.000 0.963 240 K CB 0.171 32.629 32.500 -0.070 0.000 0.759 240 K HN 0.531 nan 8.250 nan 0.000 0.451 241 A N 0.495 123.210 122.820 -0.175 0.000 2.608 241 A HA 0.531 4.851 4.320 0.000 0.000 0.292 241 A C -1.520 175.878 177.584 -0.309 0.000 1.066 241 A CA -0.746 51.156 52.037 -0.226 0.000 0.676 241 A CB 1.593 20.448 19.000 -0.242 0.000 1.277 241 A HN -0.008 nan 8.150 nan 0.000 0.413 242 V N -0.964 118.731 119.914 -0.364 0.000 2.971 242 V HA 0.987 5.107 4.120 0.000 0.000 0.309 242 V C -1.177 174.648 176.094 -0.449 0.000 1.130 242 V CA -0.794 61.304 62.300 -0.337 0.000 0.964 242 V CB 1.872 33.670 31.823 -0.041 0.000 1.029 242 V HN 1.354 nan 8.190 nan 0.000 0.427 243 K N 3.240 123.284 120.400 -0.593 0.000 2.482 243 K HA 0.956 5.276 4.320 0.000 0.000 0.251 243 K C -0.938 175.471 176.600 -0.317 0.000 0.936 243 K CA 0.371 56.405 56.287 -0.421 0.000 0.791 243 K CB 1.889 34.043 32.500 -0.577 0.000 1.213 243 K HN 1.798 nan 8.250 nan 0.000 0.428 244 A N 3.283 125.974 122.820 -0.215 0.000 2.572 244 A HA 0.777 5.097 4.320 0.000 0.000 0.295 244 A C -1.593 175.682 177.584 -0.515 0.000 1.072 244 A CA -0.850 50.992 52.037 -0.325 0.000 0.691 244 A CB 1.522 20.476 19.000 -0.077 0.000 1.291 244 A HN 0.713 nan 8.150 nan 0.000 0.404 245 R N 1.171 121.377 120.500 -0.490 0.000 2.534 245 R HA 0.650 4.990 4.340 0.000 0.000 0.301 245 R C -1.778 174.257 176.300 -0.442 0.000 0.961 245 R CA -0.487 55.352 56.100 -0.437 0.000 0.871 245 R CB 0.705 30.877 30.300 -0.212 0.000 1.170 245 R HN 0.524 nan 8.270 nan 0.000 0.446 246 F N 2.853 122.749 119.950 -0.089 0.000 2.396 246 F HA 0.495 5.023 4.527 0.000 0.000 0.343 246 F C 0.902 176.666 175.800 -0.059 0.000 1.104 246 F CA 0.028 57.981 58.000 -0.078 0.000 1.161 246 F CB 1.636 40.564 39.000 -0.119 0.000 1.146 246 F HN 0.718 nan 8.300 nan 0.000 0.522 247 A N 3.347 126.255 122.820 0.147 0.000 3.324 247 A HA 0.475 4.795 4.320 0.000 0.000 0.196 247 A C 0.138 177.751 177.584 0.049 0.000 1.506 247 A CA -0.602 51.474 52.037 0.064 0.000 1.687 247 A CB 0.234 19.254 19.000 0.033 0.000 1.570 247 A HN 0.561 nan 8.150 nan 0.000 0.533 248 K N 0.820 121.240 120.400 0.033 0.000 2.336 248 K HA 0.315 4.635 4.320 0.000 0.000 0.262 248 K C -2.407 174.187 176.600 -0.010 0.000 0.992 248 K CA -1.176 55.121 56.287 0.017 0.000 0.927 248 K CB -0.200 32.318 32.500 0.030 0.000 0.956 248 K HN 0.267 nan 8.250 nan 0.000 0.495 249 P HA 0.090 nan 4.420 nan 0.000 0.272 249 P C -0.920 176.248 177.300 -0.219 0.000 1.240 249 P CA -0.396 62.590 63.100 -0.190 0.000 0.791 249 P CB 0.602 32.113 31.700 -0.315 0.000 0.978 250 V N 1.304 121.021 119.914 -0.327 0.000 2.709 250 V HA 0.346 4.466 4.120 0.000 0.000 0.308 250 V C -1.003 174.876 176.094 -0.359 0.000 1.062 250 V CA -0.488 61.678 62.300 -0.222 0.000 0.901 250 V CB 1.404 33.146 31.823 -0.136 0.000 1.003 250 V HN 0.368 nan 8.190 nan 0.000 0.425 251 Y N 4.025 124.310 120.300 -0.024 0.000 2.341 251 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 251 Y C -2.212 173.674 175.900 -0.022 0.000 1.014 251 Y CA -2.975 55.119 58.100 -0.011 0.000 1.111 251 Y CB 1.358 39.815 38.460 -0.005 0.000 1.194 251 Y HN 0.436 nan 8.280 nan 0.000 0.462 252 P HA 0.012 nan 4.420 nan 0.000 0.258 252 P C 0.771 178.110 177.300 0.066 0.000 1.172 252 P CA 1.977 65.117 63.100 0.066 0.000 0.762 252 P CB 0.299 32.051 31.700 0.087 0.000 0.764 253 G N 2.081 110.895 108.800 0.023 0.000 2.352 253 G HA2 -0.179 3.782 3.960 0.000 0.000 0.204 253 G HA3 -0.179 3.782 3.960 0.000 0.000 0.204 253 G C 0.241 175.143 174.900 0.003 0.000 1.004 253 G CA -0.480 44.632 45.100 0.019 0.000 0.648 253 G HN 0.522 nan 8.290 nan 0.000 0.491 254 Q N 0.625 120.432 119.800 0.012 0.000 2.651 254 Q HA 0.487 4.827 4.340 0.000 0.000 0.224 254 Q C -0.364 175.607 176.000 -0.049 0.000 1.094 254 Q CA 0.821 56.625 55.803 0.002 0.000 1.018 254 Q CB 0.377 29.141 28.738 0.044 0.000 1.292 254 Q HN 0.225 nan 8.270 nan 0.000 0.588 255 T N 1.494 116.022 114.554 -0.043 0.000 2.770 255 T HA 0.422 4.772 4.350 0.000 0.000 0.283 255 T C -0.153 174.505 174.700 -0.071 0.000 0.988 255 T CA -0.555 61.507 62.100 -0.063 0.000 0.957 255 T CB 0.380 69.229 68.868 -0.032 0.000 0.930 255 T HN 0.268 nan 8.240 nan 0.000 0.443 256 L N 3.072 124.221 121.223 -0.123 0.000 2.436 256 L HA 0.452 4.792 4.340 0.000 0.000 0.265 256 L C 0.550 177.397 176.870 -0.038 0.000 1.168 256 L CA -0.428 54.350 54.840 -0.103 0.000 0.815 256 L CB 0.650 42.590 42.059 -0.199 0.000 1.109 256 L HN 0.524 nan 8.230 nan 0.000 0.462 257 Q N 1.076 120.875 119.800 -0.001 0.000 2.397 257 Q HA 0.279 4.619 4.340 0.000 0.000 0.260 257 Q C -1.402 174.630 176.000 0.053 0.000 1.002 257 Q CA -0.348 55.467 55.803 0.019 0.000 0.716 257 Q CB 1.741 30.491 28.738 0.020 0.000 1.258 257 Q HN 0.581 nan 8.270 nan 0.000 0.477 258 T N 3.309 117.894 114.554 0.053 0.000 2.738 258 T HA 0.245 4.595 4.350 0.000 0.000 0.298 258 T C -0.540 174.203 174.700 0.071 0.000 0.962 258 T CA -0.406 61.752 62.100 0.097 0.000 0.972 258 T CB 0.489 69.391 68.868 0.056 0.000 0.928 258 T HN 0.425 nan 8.240 nan 0.000 0.474 259 E N 3.805 124.064 120.200 0.099 0.000 2.227 259 E HA 0.509 4.859 4.350 0.000 0.000 0.282 259 E C -0.411 176.146 176.600 -0.072 0.000 1.015 259 E CA -0.407 55.937 56.400 -0.094 0.000 0.823 259 E CB 1.241 30.852 29.700 -0.148 0.000 1.081 259 E HN 0.513 nan 8.360 nan 0.000 0.396 260 M N 2.227 121.660 119.600 -0.278 0.000 2.530 260 M HA 0.477 4.957 4.480 0.000 0.000 0.307 260 M C -1.227 174.913 176.300 -0.266 0.000 1.161 260 M CA -0.665 54.617 55.300 -0.031 0.000 0.903 260 M CB 2.338 35.051 32.600 0.189 0.000 1.711 260 M HN 0.369 nan 8.290 nan 0.000 0.451 261 W N 1.992 123.300 121.300 0.015 0.000 2.715 261 W HA 0.424 5.084 4.660 0.000 0.000 0.331 261 W C -0.695 175.737 176.519 -0.144 0.000 1.031 261 W CA -0.749 56.579 57.345 -0.028 0.000 1.237 261 W CB 1.826 31.279 29.460 -0.011 0.000 1.378 261 W HN 0.528 nan 8.180 nan 0.000 0.454 262 K N 3.066 123.446 120.400 -0.034 0.000 2.262 262 K HA 0.176 4.496 4.320 0.000 0.000 0.282 262 K C -0.230 176.386 176.600 0.026 0.000 1.066 262 K CA 0.077 56.267 56.287 -0.161 0.000 0.901 262 K CB 0.907 33.277 32.500 -0.217 0.000 1.089 262 K HN 0.307 nan 8.250 nan 0.000 0.476 263 E N 3.718 123.950 120.200 0.054 0.000 2.795 263 E HA 0.196 4.547 4.350 0.000 0.000 0.226 263 E C 0.409 177.022 176.600 0.021 0.000 1.088 263 E CA -0.108 56.332 56.400 0.067 0.000 0.812 263 E CB 1.159 30.944 29.700 0.140 0.000 1.328 263 E HN 1.032 nan 8.360 nan 0.000 0.410 264 G N 4.046 112.851 108.800 0.008 0.000 2.543 264 G HA2 -0.398 3.562 3.960 0.000 0.000 0.286 264 G HA3 -0.398 3.562 3.960 0.000 0.000 0.286 264 G C 0.660 175.548 174.900 -0.019 0.000 1.153 264 G CA 0.391 45.489 45.100 -0.003 0.000 0.968 264 G HN 0.496 nan 8.290 nan 0.000 0.544 265 N N 0.700 119.378 118.700 -0.036 0.000 2.280 265 N HA 0.233 4.973 4.740 0.000 0.000 0.192 265 N C 0.766 176.223 175.510 -0.088 0.000 1.109 265 N CA 0.190 53.211 53.050 -0.049 0.000 0.855 265 N CB 0.440 38.903 38.487 -0.040 0.000 0.974 265 N HN 0.513 nan 8.380 nan 0.000 0.482 266 R N 1.653 122.089 120.500 -0.107 0.000 2.295 266 R HA 0.291 4.632 4.340 0.000 0.000 0.324 266 R C -1.166 175.036 176.300 -0.163 0.000 0.968 266 R CA -0.479 55.517 56.100 -0.174 0.000 0.837 266 R CB 0.490 30.611 30.300 -0.298 0.000 1.133 266 R HN -0.063 nan 8.270 nan 0.000 0.450 267 I N 5.835 126.310 120.570 -0.159 0.000 2.306 267 I HA 0.217 4.387 4.170 0.000 0.000 0.288 267 I C 0.381 176.533 176.117 0.057 0.000 1.036 267 I CA -0.504 60.705 61.300 -0.150 0.000 1.221 267 I CB 0.600 38.433 38.000 -0.279 0.000 1.385 267 I HN 0.610 nan 8.210 nan 0.000 0.472 268 H N 6.956 126.119 119.070 0.154 0.000 2.629 268 H HA 0.412 4.968 4.556 0.000 0.000 0.357 268 H C -0.533 175.097 175.328 0.503 0.000 1.121 268 H CA 0.197 56.393 56.048 0.248 0.000 1.406 268 H CB 1.446 31.251 29.762 0.071 0.000 1.456 268 H HN 0.519 nan 8.280 nan 0.000 0.579 269 F N -0.328 119.833 119.950 0.351 0.000 2.668 269 F HA 0.457 4.984 4.527 0.000 0.000 0.309 269 F C -1.418 174.568 175.800 0.310 0.000 1.117 269 F CA -1.002 57.224 58.000 0.377 0.000 0.951 269 F CB 1.881 40.991 39.000 0.183 0.000 1.323 269 F HN 0.392 nan 8.300 nan 0.000 0.451 270 Q N 0.996 121.086 119.800 0.483 0.000 2.389 270 Q HA 0.693 5.034 4.340 0.000 0.000 0.277 270 Q C -1.799 174.391 176.000 0.316 0.000 1.082 270 Q CA -0.850 55.108 55.803 0.260 0.000 0.810 270 Q CB 2.911 31.851 28.738 0.336 0.000 1.374 270 Q HN 0.917 nan 8.270 nan 0.000 0.422 271 T N 2.636 117.321 114.554 0.219 0.000 2.848 271 T HA 0.552 4.902 4.350 0.000 0.000 0.285 271 T C -0.974 173.796 174.700 0.118 0.000 0.995 271 T CA -0.732 61.483 62.100 0.193 0.000 0.970 271 T CB 1.442 70.443 68.868 0.221 0.000 0.976 271 T HN 0.422 nan 8.240 nan 0.000 0.441 272 K N 1.014 121.466 120.400 0.087 0.000 2.349 272 K HA 0.788 5.108 4.320 0.000 0.000 0.243 272 K C -1.143 175.477 176.600 0.033 0.000 1.058 272 K CA -1.052 55.271 56.287 0.060 0.000 0.871 272 K CB 2.044 34.580 32.500 0.059 0.000 1.337 272 K HN 0.223 nan 8.250 nan 0.000 0.469 273 V N 2.676 122.607 119.914 0.029 0.000 2.275 273 V HA 0.078 4.198 4.120 0.000 0.000 0.272 273 V C -0.325 175.779 176.094 0.017 0.000 1.028 273 V CA -0.638 61.672 62.300 0.017 0.000 0.810 273 V CB 1.035 32.877 31.823 0.032 0.000 1.043 273 V HN 0.577 nan 8.190 nan 0.000 0.453 274 Q N 4.068 123.873 119.800 0.008 0.000 2.320 274 Q HA 0.061 4.401 4.340 0.000 0.000 0.262 274 Q C 0.219 176.222 176.000 0.006 0.000 1.225 274 Q CA 1.103 56.910 55.803 0.007 0.000 0.916 274 Q CB 0.329 29.067 28.738 0.001 0.000 1.417 274 Q HN 0.944 nan 8.270 nan 0.000 0.462 275 E N 0.940 121.146 120.200 0.010 0.000 1.257 275 E HA -0.114 4.236 4.350 0.000 0.000 0.215 275 E C 0.454 177.061 176.600 0.010 0.000 1.056 275 E CA 0.910 57.315 56.400 0.007 0.000 1.083 275 E CB -0.434 29.271 29.700 0.008 0.000 4.721 275 E HN 0.696 nan 8.360 nan 0.000 0.671 276 T N -2.917 111.649 114.554 0.019 0.000 2.958 276 T HA 0.386 4.736 4.350 0.000 0.000 0.256 276 T C 1.590 176.305 174.700 0.025 0.000 0.983 276 T CA 1.005 63.119 62.100 0.023 0.000 0.924 276 T CB 1.174 70.064 68.868 0.036 0.000 1.136 276 T HN 0.580 nan 8.240 nan 0.000 0.506 277 G N 1.952 110.768 108.800 0.027 0.000 2.189 277 G HA2 -0.223 3.737 3.960 0.000 0.000 0.267 277 G HA3 -0.223 3.737 3.960 0.000 0.000 0.267 277 G C -0.264 174.658 174.900 0.036 0.000 0.975 277 G CA 0.212 45.330 45.100 0.029 0.000 0.644 277 G HN 0.621 nan 8.290 nan 0.000 0.537 278 D N 0.097 120.521 120.400 0.039 0.000 2.423 278 D HA 0.279 4.920 4.640 0.000 0.000 0.238 278 D C 1.084 177.411 176.300 0.044 0.000 1.142 278 D CA 0.255 54.279 54.000 0.041 0.000 0.884 278 D CB 0.759 41.589 40.800 0.049 0.000 1.199 278 D HN 0.304 nan 8.370 nan 0.000 0.438 279 I N 1.991 122.586 120.570 0.042 0.000 2.325 279 I HA -0.024 4.147 4.170 0.000 0.000 0.291 279 I C 1.542 177.688 176.117 0.048 0.000 1.019 279 I CA -0.439 60.890 61.300 0.048 0.000 1.302 279 I CB 1.421 39.445 38.000 0.040 0.000 1.401 279 I HN 0.221 nan 8.210 nan 0.000 0.485 280 V N 5.222 125.173 119.914 0.062 0.000 3.431 280 V HA 0.369 4.489 4.120 0.000 0.000 0.253 280 V C 0.630 176.795 176.094 0.118 0.000 1.184 280 V CA 0.490 62.836 62.300 0.075 0.000 1.104 280 V CB 0.113 31.973 31.823 0.061 0.000 0.799 280 V HN 0.512 nan 8.190 nan 0.000 0.462 281 I N 1.918 122.547 120.570 0.097 0.000 2.534 281 I HA 0.586 4.756 4.170 0.000 0.000 0.288 281 I C -0.518 175.575 176.117 -0.041 0.000 1.077 281 I CA -0.177 61.155 61.300 0.053 0.000 1.051 281 I CB 2.279 40.365 38.000 0.144 0.000 1.234 281 I HN 0.349 nan 8.210 nan 0.000 0.425 282 S N 3.941 119.570 115.700 -0.120 0.000 2.671 282 S HA 0.496 4.966 4.470 0.000 0.000 0.299 282 S C 0.074 174.548 174.600 -0.210 0.000 1.116 282 S CA -0.749 57.370 58.200 -0.136 0.000 0.912 282 S CB 1.853 65.005 63.200 -0.081 0.000 1.130 282 S HN 0.703 nan 8.310 nan 0.000 0.501 283 N N 0.035 118.627 118.700 -0.180 0.000 2.708 283 N HA -0.185 4.555 4.740 0.000 0.000 0.251 283 N C 0.085 175.477 175.510 -0.196 0.000 1.017 283 N CA 1.067 54.026 53.050 -0.152 0.000 0.742 283 N CB -1.597 36.829 38.487 -0.103 0.000 0.943 283 N HN 0.991 nan 8.380 nan 0.000 0.539 284 A N -0.008 122.563 122.820 -0.415 0.000 2.256 284 A HA 0.818 5.138 4.320 0.000 0.000 0.318 284 A C -0.097 177.233 177.584 -0.424 0.000 1.103 284 A CA -0.351 51.290 52.037 -0.661 0.000 0.860 284 A CB 1.029 19.152 19.000 -1.461 0.000 1.182 284 A HN 0.458 nan 8.150 nan 0.000 0.501 285 Y N -3.042 117.098 120.300 -0.267 0.000 2.779 285 Y HA 0.613 5.163 4.550 0.000 0.000 0.340 285 Y C -1.431 174.515 175.900 0.075 0.000 1.252 285 Y CA -1.219 56.852 58.100 -0.049 0.000 1.072 285 Y CB 0.903 39.175 38.460 -0.314 0.000 1.343 285 Y HN 1.284 nan 8.280 nan 0.000 0.450 286 V N 1.863 121.893 119.914 0.194 0.000 2.752 286 V HA 0.501 4.621 4.120 0.000 0.000 0.302 286 V C -1.888 174.146 176.094 -0.099 0.000 1.133 286 V CA -0.466 61.767 62.300 -0.112 0.000 0.919 286 V CB 1.757 33.361 31.823 -0.367 0.000 1.026 286 V HN 0.878 nan 8.190 nan 0.000 0.429 287 D N 6.553 126.890 120.400 -0.105 0.000 2.225 287 D HA 0.569 5.209 4.640 0.000 0.000 0.248 287 D C -0.084 176.091 176.300 -0.208 0.000 1.096 287 D CA 0.197 54.133 54.000 -0.108 0.000 0.863 287 D CB 2.037 42.825 40.800 -0.021 0.000 1.156 287 D HN 0.568 nan 8.370 nan 0.000 0.450 288 L N 0.674 121.807 121.223 -0.149 0.000 2.299 288 L HA 0.821 5.161 4.340 0.000 0.000 0.268 288 L C 0.387 177.226 176.870 -0.052 0.000 1.012 288 L CA -0.961 53.811 54.840 -0.112 0.000 0.816 288 L CB 1.282 43.297 42.059 -0.074 0.000 1.355 288 L HN 0.358 nan 8.230 nan 0.000 0.457 289 A N 0.000 122.809 122.820 -0.019 0.000 2.254 289 A HA 0.000 4.320 4.320 0.000 0.000 0.244 289 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 289 A CB 0.000 19.003 19.000 0.005 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486