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 1gaw_1_B DATA FIRST_RESID 10 DATA SEQUENCE APATAKAKKE SKKQEEGVVT NLYKPKEPYV GRCLLNTKIT GDDAPGETWH DATA SEQUENCE MVFSTEGKIP YREGQSIGVI ADGVDKNGKP HKVRLYSIAS SAIGDFGDSK DATA SEQUENCE TVSLCVKRLI YTNDAGEIVK GVCSNFLCDL QPGDNVQITG PVGKEMLMPK DATA SEQUENCE DPNATIIMLA TGTGIAPFRS FLWKMFFEKH DDYKFNGLGW LFLGVPTSSS DATA SEQUENCE LLYKEEFGKM KERAPENFRV DYAVSREQTN AAGERMYIQT RMAEYKEELW DATA SEQUENCE ELLKKDNTYV YMCGLKGMEK GIDDIMVSLA EKDGIDWFDY KKQLKRGDQW DATA SEQUENCE NVEVY 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.588 177.584 0.007 0.000 1.274 10 A CA 0.000 52.042 52.037 0.008 0.000 0.836 10 A CB 0.000 19.006 19.000 0.011 0.000 0.831 11 P HA 0.571 nan 4.420 nan 0.000 0.278 11 P C 0.047 177.351 177.300 0.006 0.000 1.238 11 P CA -0.067 63.036 63.100 0.006 0.000 0.794 11 P CB 1.435 33.138 31.700 0.005 0.000 0.955 12 A N 2.333 125.157 122.820 0.005 0.000 2.409 12 A HA 0.558 4.891 4.320 0.021 0.000 0.267 12 A C 0.628 178.215 177.584 0.005 0.000 1.127 12 A CA 0.073 52.113 52.037 0.006 0.000 0.795 12 A CB -0.422 18.580 19.000 0.005 0.000 1.061 12 A HN 0.717 nan 8.150 nan 0.000 0.502 13 T N -1.600 112.957 114.554 0.006 0.000 2.864 13 T HA 0.652 5.015 4.350 0.021 0.000 0.299 13 T C 0.702 175.405 174.700 0.005 0.000 1.166 13 T CA -0.048 62.056 62.100 0.005 0.000 1.007 13 T CB 1.543 70.414 68.868 0.005 0.000 1.219 13 T HN 1.115 nan 8.240 nan 0.000 0.506 14 A N 0.734 123.556 122.820 0.005 0.000 1.970 14 A HA 0.184 4.517 4.320 0.021 0.000 0.216 14 A C 1.284 178.871 177.584 0.005 0.000 1.170 14 A CA 0.671 52.711 52.037 0.005 0.000 0.645 14 A CB -0.377 18.625 19.000 0.004 0.000 0.816 14 A HN 0.832 nan 8.150 nan 0.000 0.447 15 K N -1.504 118.899 120.400 0.006 0.000 2.961 15 K HA 0.655 4.988 4.320 0.021 0.000 0.187 15 K C -0.461 176.144 176.600 0.007 0.000 1.110 15 K CA 0.280 56.571 56.287 0.006 0.000 0.968 15 K CB 0.300 32.804 32.500 0.006 0.000 1.287 15 K HN 0.532 nan 8.250 nan 0.000 0.578 16 A N 1.710 124.534 122.820 0.008 0.000 2.056 16 A HA 0.064 4.397 4.320 0.021 0.000 0.230 16 A C -0.858 176.732 177.584 0.010 0.000 2.771 16 A CA -0.806 51.237 52.037 0.009 0.000 1.995 16 A CB -0.296 18.709 19.000 0.008 0.000 0.355 16 A HN 0.413 nan 8.150 nan 0.000 0.878 17 K N 1.637 122.043 120.400 0.010 0.000 2.550 17 K HA 0.043 4.376 4.320 0.021 0.000 0.280 17 K C 0.516 177.124 176.600 0.013 0.000 0.987 17 K CA 0.601 56.894 56.287 0.011 0.000 1.048 17 K CB 0.664 33.171 32.500 0.011 0.000 0.879 17 K HN 0.564 nan 8.250 nan 0.000 0.491 18 K N 1.883 122.291 120.400 0.013 0.000 2.181 18 K HA 0.014 4.346 4.320 0.021 0.000 0.239 18 K C 0.029 176.641 176.600 0.020 0.000 1.073 18 K CA 0.158 56.454 56.287 0.016 0.000 0.839 18 K CB 0.225 32.734 32.500 0.015 0.000 1.116 18 K HN 0.469 nan 8.250 nan 0.000 0.518 19 E N -0.493 119.721 120.200 0.024 0.000 2.354 19 E HA 0.289 4.652 4.350 0.021 0.000 0.283 19 E C -2.002 174.620 176.600 0.037 0.000 0.938 19 E CA -0.266 56.153 56.400 0.031 0.000 0.777 19 E CB 2.008 31.727 29.700 0.033 0.000 1.222 19 E HN 0.381 nan 8.360 nan 0.000 0.423 20 S N 2.525 118.251 115.700 0.044 0.000 2.541 20 S HA 0.466 4.949 4.470 0.021 0.000 0.271 20 S C -0.465 174.177 174.600 0.069 0.000 1.133 20 S CA -0.612 57.620 58.200 0.054 0.000 0.876 20 S CB 0.918 64.143 63.200 0.042 0.000 1.105 20 S HN 0.489 nan 8.310 nan 0.000 0.470 21 K N 1.349 121.809 120.400 0.100 0.000 2.374 21 K HA 0.230 4.562 4.320 0.021 0.000 0.196 21 K C 0.002 176.637 176.600 0.059 0.000 1.023 21 K CA 0.231 56.596 56.287 0.130 0.000 1.103 21 K CB 0.289 32.955 32.500 0.277 0.000 0.848 21 K HN 0.350 nan 8.250 nan 0.000 0.528 22 K N 1.096 121.525 120.400 0.047 0.000 2.123 22 K HA 0.222 4.554 4.320 0.021 0.000 0.248 22 K C -0.346 176.245 176.600 -0.015 0.000 0.969 22 K CA -0.568 55.725 56.287 0.010 0.000 0.882 22 K CB 1.333 33.868 32.500 0.059 0.000 1.080 22 K HN -0.074 nan 8.250 nan 0.000 0.441 23 Q N 1.833 121.598 119.800 -0.059 0.000 2.513 23 Q HA -0.011 4.342 4.340 0.021 0.000 0.227 23 Q C -0.093 175.878 176.000 -0.049 0.000 1.257 23 Q CA 0.277 56.036 55.803 -0.072 0.000 0.915 23 Q CB 0.161 28.813 28.738 -0.144 0.000 1.507 23 Q HN 0.495 nan 8.270 nan 0.000 0.543 24 E N 1.282 121.469 120.200 -0.022 0.000 2.452 24 E HA -0.043 4.320 4.350 0.021 0.000 0.197 24 E C -0.037 176.553 176.600 -0.016 0.000 1.022 24 E CA -0.044 56.349 56.400 -0.011 0.000 0.890 24 E CB 0.496 30.200 29.700 0.006 0.000 0.918 24 E HN 0.492 nan 8.360 nan 0.000 0.496 25 E N 0.556 120.742 120.200 -0.023 0.000 2.351 25 E HA 0.026 4.389 4.350 0.021 0.000 0.266 25 E C 0.562 177.143 176.600 -0.031 0.000 1.031 25 E CA 0.641 57.028 56.400 -0.022 0.000 0.911 25 E CB 0.216 29.903 29.700 -0.022 0.000 0.986 25 E HN 0.317 nan 8.360 nan 0.000 0.446 26 G N 3.115 111.900 108.800 -0.025 0.000 2.179 26 G HA2 -0.273 3.700 3.960 0.021 0.000 0.260 26 G HA3 -0.273 3.700 3.960 0.021 0.000 0.260 26 G C 0.251 175.133 174.900 -0.029 0.000 0.977 26 G CA 0.134 45.216 45.100 -0.029 0.000 0.641 26 G HN 0.529 nan 8.290 nan 0.000 0.533 27 V N 1.559 121.460 119.914 -0.022 0.000 2.572 27 V HA 0.475 4.608 4.120 0.021 0.000 0.291 27 V C 1.064 177.156 176.094 -0.002 0.000 1.039 27 V CA 0.145 62.438 62.300 -0.012 0.000 1.055 27 V CB 1.333 33.154 31.823 -0.004 0.000 0.969 27 V HN 1.145 nan 8.190 nan 0.000 0.482 28 V N 2.750 122.668 119.914 0.006 0.000 2.715 28 V HA 1.016 5.149 4.120 0.021 0.000 0.310 28 V C -0.204 175.905 176.094 0.025 0.000 1.054 28 V CA -0.221 62.084 62.300 0.009 0.000 0.928 28 V CB 2.152 33.977 31.823 0.004 0.000 1.007 28 V HN 0.961 nan 8.190 nan 0.000 0.437 29 T N 0.281 114.847 114.554 0.019 0.000 2.909 29 T HA 0.544 4.907 4.350 0.021 0.000 0.299 29 T C -0.235 174.478 174.700 0.021 0.000 1.073 29 T CA -0.391 61.725 62.100 0.028 0.000 0.999 29 T CB 1.425 70.307 68.868 0.023 0.000 1.098 29 T HN 1.184 nan 8.240 nan 0.000 0.477 30 N N 0.713 119.434 118.700 0.035 0.000 2.725 30 N HA -0.138 4.615 4.740 0.021 0.000 0.251 30 N C 0.616 176.128 175.510 0.003 0.000 1.031 30 N CA 0.474 53.544 53.050 0.032 0.000 0.720 30 N CB -1.090 37.407 38.487 0.017 0.000 0.930 30 N HN 0.730 nan 8.380 nan 0.000 0.543 31 L N -1.154 120.073 121.223 0.006 0.000 2.109 31 L HA -0.064 4.289 4.340 0.021 0.000 0.207 31 L C 0.141 176.840 176.870 -0.286 0.000 1.086 31 L CA 1.417 56.181 54.840 -0.127 0.000 0.760 31 L CB 0.065 42.070 42.059 -0.090 0.000 0.910 31 L HN 0.206 nan 8.230 nan 0.000 0.437 32 Y N -0.116 120.205 120.300 0.036 0.000 2.364 32 Y HA 0.361 4.924 4.550 0.022 0.000 0.340 32 Y C -0.156 175.768 175.900 0.040 0.000 0.975 32 Y CA -0.764 57.367 58.100 0.052 0.000 1.089 32 Y CB 1.349 39.862 38.460 0.089 0.000 1.192 32 Y HN -0.139 nan 8.280 nan 0.000 0.454 33 K N 3.702 124.195 120.400 0.154 0.000 2.295 33 K HA 0.397 4.730 4.320 0.021 0.000 0.239 33 K C -2.138 174.516 176.600 0.090 0.000 0.991 33 K CA -2.030 54.313 56.287 0.094 0.000 0.845 33 K CB 1.413 33.940 32.500 0.045 0.000 1.197 33 K HN 0.204 nan 8.250 nan 0.000 0.441 34 P HA -0.311 nan 4.420 nan 0.000 0.217 34 P C 0.757 178.075 177.300 0.030 0.000 1.151 34 P CA 1.677 64.800 63.100 0.039 0.000 0.849 34 P CB 0.127 31.841 31.700 0.023 0.000 0.787 35 K N 0.092 120.509 120.400 0.029 0.000 2.057 35 K HA -0.128 4.205 4.320 0.021 0.000 0.207 35 K C 0.332 176.950 176.600 0.030 0.000 1.049 35 K CA 1.494 57.793 56.287 0.020 0.000 0.931 35 K CB -0.394 32.115 32.500 0.015 0.000 0.714 35 K HN 0.212 nan 8.250 nan 0.000 0.440 36 E N 2.316 122.552 120.200 0.059 0.000 3.132 36 E HA 0.275 4.638 4.350 0.021 0.000 0.241 36 E C -2.574 174.125 176.600 0.166 0.000 1.196 36 E CA -1.988 54.464 56.400 0.086 0.000 0.869 36 E CB 1.637 31.387 29.700 0.084 0.000 1.387 36 E HN 0.280 nan 8.360 nan 0.000 0.393 37 P HA -0.034 nan 4.420 nan 0.000 0.274 37 P C -0.798 176.541 177.300 0.064 0.000 1.256 37 P CA -0.372 62.803 63.100 0.126 0.000 0.795 37 P CB 0.829 32.550 31.700 0.036 0.000 1.038 38 Y N 0.904 121.059 120.300 -0.241 0.000 2.304 38 Y HA 0.307 4.870 4.550 0.021 0.000 0.328 38 Y C -0.505 175.242 175.900 -0.254 0.000 1.123 38 Y CA -0.357 57.452 58.100 -0.485 0.000 1.218 38 Y CB 0.755 38.575 38.460 -1.067 0.000 1.207 38 Y HN 0.018 nan 8.280 nan 0.000 0.495 39 V N 7.803 127.117 119.914 -1.000 0.000 2.304 39 V HA 0.448 4.581 4.120 0.021 0.000 0.269 39 V C 0.679 176.263 176.094 -0.851 0.000 1.036 39 V CA -0.079 61.815 62.300 -0.676 0.000 0.840 39 V CB 0.207 31.782 31.823 -0.413 0.000 1.036 39 V HN 1.026 nan 8.190 nan 0.000 0.466 40 G N 4.183 112.727 108.800 -0.428 0.000 2.537 40 G HA2 0.670 4.643 3.960 0.021 0.000 0.297 40 G HA3 0.670 4.643 3.960 0.021 0.000 0.297 40 G C -0.594 174.215 174.900 -0.152 0.000 1.310 40 G CA -0.711 44.329 45.100 -0.099 0.000 1.027 40 G HN 0.601 nan 8.290 nan 0.000 0.505 41 R N -1.707 118.766 120.500 -0.045 0.000 2.673 41 R HA 0.405 4.758 4.340 0.021 0.000 0.281 41 R C -1.043 175.284 176.300 0.044 0.000 0.991 41 R CA -0.675 55.398 56.100 -0.046 0.000 0.896 41 R CB 1.763 32.060 30.300 -0.006 0.000 1.201 41 R HN 0.630 nan 8.270 nan 0.000 0.457 42 C N 5.600 124.918 119.300 0.029 0.000 2.576 42 C HA 0.247 4.720 4.460 0.021 0.000 0.401 42 C C 1.039 176.104 174.990 0.125 0.000 1.314 42 C CA -0.486 58.638 59.018 0.176 0.000 1.855 42 C CB -0.466 27.331 27.740 0.094 0.000 2.537 42 C HN 0.823 nan 8.230 nan 0.000 0.578 43 L N 5.160 126.465 121.223 0.136 0.000 2.388 43 L HA 0.500 4.853 4.340 0.021 0.000 0.209 43 L C 0.453 177.407 176.870 0.141 0.000 1.061 43 L CA 1.189 56.110 54.840 0.135 0.000 0.834 43 L CB -0.493 41.661 42.059 0.158 0.000 1.029 43 L HN 0.634 nan 8.230 nan 0.000 0.473 44 L N -1.000 120.283 121.223 0.101 0.000 2.506 44 L HA 0.448 4.800 4.340 0.021 0.000 0.257 44 L C -1.174 175.740 176.870 0.073 0.000 0.964 44 L CA -0.612 54.295 54.840 0.112 0.000 0.836 44 L CB 2.342 44.501 42.059 0.165 0.000 1.384 44 L HN -0.109 nan 8.230 nan 0.000 0.410 45 N N 0.439 119.217 118.700 0.130 0.000 2.572 45 N HA 0.455 5.207 4.740 0.021 0.000 0.287 45 N C -1.796 173.927 175.510 0.354 0.000 1.136 45 N CA -0.220 52.947 53.050 0.196 0.000 0.900 45 N CB 2.054 40.612 38.487 0.119 0.000 1.484 45 N HN 0.560 nan 8.380 nan 0.000 0.526 46 T N 1.728 116.479 114.554 0.329 0.000 2.861 46 T HA 0.343 4.706 4.350 0.021 0.000 0.287 46 T C -0.254 174.332 174.700 -0.189 0.000 1.003 46 T CA -0.663 61.511 62.100 0.123 0.000 0.977 46 T CB 1.789 70.695 68.868 0.063 0.000 0.996 46 T HN 0.309 nan 8.240 nan 0.000 0.448 47 K N 3.044 122.938 120.400 -0.844 0.000 2.349 47 K HA 0.291 4.624 4.320 0.021 0.000 0.288 47 K C 0.986 177.246 176.600 -0.567 0.000 1.058 47 K CA -0.355 55.169 56.287 -1.273 0.000 0.953 47 K CB 0.157 31.747 32.500 -1.517 0.000 0.997 47 K HN 0.715 nan 8.250 nan 0.000 0.477 48 I N 0.534 120.851 120.570 -0.422 0.000 3.956 48 I HA 0.099 4.282 4.170 0.021 0.000 0.333 48 I C 0.185 176.142 176.117 -0.267 0.000 1.302 48 I CA -0.608 60.513 61.300 -0.298 0.000 1.122 48 I CB 0.333 38.148 38.000 -0.309 0.000 1.013 48 I HN 0.335 nan 8.210 nan 0.000 0.405 49 T N -0.645 113.749 114.554 -0.266 0.000 2.943 49 T HA 0.679 5.042 4.350 0.021 0.000 0.284 49 T C 0.600 175.201 174.700 -0.166 0.000 1.015 49 T CA -0.336 61.653 62.100 -0.184 0.000 1.042 49 T CB 1.734 70.520 68.868 -0.137 0.000 1.055 49 T HN 0.210 nan 8.240 nan 0.000 0.500 50 G N 0.320 109.050 108.800 -0.117 0.000 2.569 50 G HA2 0.257 4.229 3.960 0.021 0.000 0.249 50 G HA3 0.257 4.229 3.960 0.021 0.000 0.249 50 G C 0.376 175.227 174.900 -0.081 0.000 1.216 50 G CA -0.615 44.428 45.100 -0.095 0.000 0.845 50 G HN 0.757 nan 8.290 nan 0.000 0.568 51 D N -0.214 120.145 120.400 -0.068 0.000 2.218 51 D HA -0.120 4.533 4.640 0.021 0.000 0.204 51 D C 1.961 178.244 176.300 -0.028 0.000 0.976 51 D CA 1.362 55.333 54.000 -0.048 0.000 0.853 51 D CB 0.143 40.920 40.800 -0.037 0.000 0.939 51 D HN 0.659 nan 8.370 nan 0.000 0.481 52 D N 0.073 120.456 120.400 -0.028 0.000 2.340 52 D HA 0.044 4.697 4.640 0.021 0.000 0.220 52 D C 0.590 176.883 176.300 -0.012 0.000 1.039 52 D CA -0.110 53.880 54.000 -0.016 0.000 0.866 52 D CB -0.063 40.727 40.800 -0.016 0.000 0.913 52 D HN -0.048 nan 8.370 nan 0.000 0.523 53 A N 2.623 125.431 122.820 -0.020 0.000 2.498 53 A HA 0.243 4.576 4.320 0.021 0.000 0.239 53 A C -0.885 176.704 177.584 0.008 0.000 1.068 53 A CA -0.828 51.202 52.037 -0.012 0.000 0.766 53 A CB 0.368 19.351 19.000 -0.028 0.000 1.003 53 A HN 0.077 nan 8.150 nan 0.000 0.497 54 P HA 0.022 nan 4.420 nan 0.000 0.236 54 P C 0.985 178.316 177.300 0.052 0.000 1.177 54 P CA 1.507 64.629 63.100 0.036 0.000 0.773 54 P CB 0.391 32.114 31.700 0.039 0.000 0.878 55 G N -0.752 108.080 108.800 0.054 0.000 2.881 55 G HA2 0.095 4.068 3.960 0.021 0.000 0.198 55 G HA3 0.095 4.068 3.960 0.021 0.000 0.198 55 G C -0.156 174.801 174.900 0.095 0.000 1.081 55 G CA 0.159 45.306 45.100 0.078 0.000 0.787 55 G HN 0.311 nan 8.290 nan 0.000 0.622 56 E N -0.039 120.202 120.200 0.068 0.000 7.438 56 E HA -0.121 4.242 4.350 0.021 0.000 0.230 56 E C -1.341 175.344 176.600 0.141 0.000 0.890 56 E CA 0.100 56.546 56.400 0.077 0.000 1.606 56 E CB -1.247 28.553 29.700 0.166 0.000 0.905 56 E HN 0.254 nan 8.360 nan 0.000 0.266 57 T N 4.144 118.716 114.554 0.030 0.000 2.841 57 T HA 0.647 5.009 4.350 0.021 0.000 0.283 57 T C -0.963 173.735 174.700 -0.005 0.000 1.000 57 T CA -0.446 61.714 62.100 0.101 0.000 0.977 57 T CB 0.546 69.438 68.868 0.040 0.000 0.979 57 T HN 0.338 nan 8.240 nan 0.000 0.446 58 W N 1.204 122.497 121.300 -0.011 0.000 2.689 58 W HA 0.514 5.193 4.660 0.031 0.000 0.340 58 W C -0.111 176.411 176.519 0.005 0.000 1.060 58 W CA -0.784 56.553 57.345 -0.014 0.000 1.218 58 W CB 0.828 30.263 29.460 -0.042 0.000 1.410 58 W HN 0.673 nan 8.180 nan 0.000 0.528 59 H N 4.038 123.193 119.070 0.142 0.000 2.551 59 H HA 0.607 5.180 4.556 0.028 0.000 0.321 59 H C -0.311 175.034 175.328 0.028 0.000 1.028 59 H CA -0.601 55.493 56.048 0.076 0.000 1.215 59 H CB 0.625 30.445 29.762 0.097 0.000 1.414 59 H HN 0.417 nan 8.280 nan 0.000 0.480 60 M N 3.444 122.746 119.600 -0.496 0.000 2.591 60 M HA 0.658 5.150 4.480 0.021 0.000 0.306 60 M C -1.707 174.115 176.300 -0.798 0.000 1.190 60 M CA -1.314 53.703 55.300 -0.472 0.000 0.889 60 M CB 2.390 34.763 32.600 -0.378 0.000 1.728 60 M HN 0.228 nan 8.290 nan 0.000 0.458 61 V N 2.558 122.120 119.914 -0.588 0.000 2.540 61 V HA 0.632 4.764 4.120 0.021 0.000 0.302 61 V C -1.227 174.642 176.094 -0.374 0.000 1.035 61 V CA -0.416 61.526 62.300 -0.596 0.000 0.873 61 V CB 1.694 33.229 31.823 -0.480 0.000 0.992 61 V HN 0.719 nan 8.190 nan 0.000 0.428 62 F N 1.455 121.280 119.950 -0.207 0.000 2.522 62 F HA 0.645 5.186 4.527 0.024 0.000 0.324 62 F C 0.688 176.431 175.800 -0.095 0.000 1.077 62 F CA -1.328 56.598 58.000 -0.123 0.000 0.944 62 F CB 1.967 40.914 39.000 -0.088 0.000 1.175 62 F HN 0.519 nan 8.300 nan 0.000 0.468 63 S N -0.825 114.983 115.700 0.179 0.000 2.565 63 S HA 0.468 4.951 4.470 0.021 0.000 0.274 63 S C 0.489 175.198 174.600 0.182 0.000 1.309 63 S CA 0.191 58.467 58.200 0.126 0.000 1.043 63 S CB 1.196 64.471 63.200 0.126 0.000 0.939 63 S HN 0.853 nan 8.310 nan 0.000 0.504 64 T N -2.450 112.163 114.554 0.099 0.000 3.087 64 T HA 0.337 4.700 4.350 0.021 0.000 0.283 64 T C 0.235 174.890 174.700 -0.075 0.000 0.956 64 T CA 0.051 62.119 62.100 -0.054 0.000 0.894 64 T CB -0.703 68.071 68.868 -0.157 0.000 1.160 64 T HN 0.780 nan 8.240 nan 0.000 0.532 65 E N 0.688 120.921 120.200 0.055 0.000 3.253 65 E HA -0.248 4.115 4.350 0.021 0.000 0.284 65 E C 1.077 177.681 176.600 0.008 0.000 0.958 65 E CA 0.687 57.123 56.400 0.061 0.000 0.917 65 E CB -1.929 27.843 29.700 0.121 0.000 1.466 65 E HN 1.073 nan 8.360 nan 0.000 0.455 66 G N 0.189 108.968 108.800 -0.035 0.000 2.155 66 G HA2 -0.395 3.578 3.960 0.021 0.000 0.257 66 G HA3 -0.395 3.578 3.960 0.021 0.000 0.257 66 G C 0.597 175.459 174.900 -0.064 0.000 0.983 66 G CA 0.807 45.878 45.100 -0.048 0.000 0.676 66 G HN 0.347 nan 8.290 nan 0.000 0.528 67 K N -0.525 119.804 120.400 -0.117 0.000 2.487 67 K HA 0.313 4.645 4.320 0.021 0.000 0.192 67 K C 0.762 177.335 176.600 -0.045 0.000 1.027 67 K CA 0.407 56.648 56.287 -0.076 0.000 1.054 67 K CB 0.377 32.828 32.500 -0.082 0.000 0.824 67 K HN 0.509 nan 8.250 nan 0.000 0.510 68 I N 3.157 123.664 120.570 -0.105 0.000 2.555 68 I HA 0.129 4.312 4.170 0.021 0.000 0.275 68 I C -2.267 173.864 176.117 0.022 0.000 1.082 68 I CA -1.900 59.403 61.300 0.005 0.000 1.167 68 I CB 1.449 39.427 38.000 -0.037 0.000 1.312 68 I HN -0.209 nan 8.210 nan 0.000 0.493 69 P HA 0.024 nan 4.420 nan 0.000 0.235 69 P C -0.649 176.595 177.300 -0.093 0.000 1.765 69 P CA -0.025 63.007 63.100 -0.113 0.000 1.034 69 P CB -0.722 30.936 31.700 -0.070 0.000 1.984 70 Y N 0.181 120.461 120.300 -0.033 0.000 2.298 70 Y HA 0.666 5.228 4.550 0.020 0.000 0.329 70 Y C 0.463 176.338 175.900 -0.043 0.000 1.293 70 Y CA -1.328 56.754 58.100 -0.031 0.000 1.388 70 Y CB 0.412 38.854 38.460 -0.031 0.000 1.309 70 Y HN -0.063 nan 8.280 nan 0.000 0.544 71 R N 0.559 121.162 120.500 0.173 0.000 2.854 71 R HA 0.370 4.723 4.340 0.021 0.000 0.271 71 R C -1.274 175.124 176.300 0.164 0.000 0.996 71 R CA -1.086 55.050 56.100 0.059 0.000 0.961 71 R CB 1.095 31.383 30.300 -0.020 0.000 1.182 71 R HN 0.793 nan 8.270 nan 0.000 0.479 72 E N 0.209 120.452 120.200 0.072 0.000 2.502 72 E HA 0.256 4.618 4.350 0.021 0.000 0.261 72 E C 0.890 177.598 176.600 0.180 0.000 0.974 72 E CA 1.931 58.405 56.400 0.124 0.000 0.936 72 E CB 0.228 29.936 29.700 0.014 0.000 0.926 72 E HN 0.745 nan 8.360 nan 0.000 0.459 73 G N 2.143 111.084 108.800 0.234 0.000 2.234 73 G HA2 -0.295 3.678 3.960 0.021 0.000 0.235 73 G HA3 -0.295 3.678 3.960 0.021 0.000 0.235 73 G C 0.315 175.262 174.900 0.078 0.000 0.997 73 G CA 0.092 45.317 45.100 0.208 0.000 0.623 73 G HN 0.461 nan 8.290 nan 0.000 0.514 74 Q N 0.216 120.054 119.800 0.063 0.000 2.308 74 Q HA 0.698 5.051 4.340 0.021 0.000 0.207 74 Q C -0.078 175.901 176.000 -0.035 0.000 1.035 74 Q CA 0.173 55.993 55.803 0.030 0.000 1.008 74 Q CB 1.117 29.894 28.738 0.064 0.000 1.168 74 Q HN 0.309 nan 8.270 nan 0.000 0.565 75 S N -0.149 115.530 115.700 -0.034 0.000 2.632 75 S HA 0.714 5.197 4.470 0.021 0.000 0.289 75 S C -0.710 173.869 174.600 -0.035 0.000 1.115 75 S CA -0.773 57.392 58.200 -0.058 0.000 0.889 75 S CB 1.149 64.311 63.200 -0.064 0.000 1.116 75 S HN 0.542 nan 8.310 nan 0.000 0.486 76 I N -1.534 119.026 120.570 -0.016 0.000 2.892 76 I HA 0.956 5.139 4.170 0.021 0.000 0.306 76 I C 0.039 176.201 176.117 0.074 0.000 1.078 76 I CA -1.122 60.194 61.300 0.027 0.000 1.032 76 I CB 1.753 39.767 38.000 0.024 0.000 1.229 76 I HN 0.671 nan 8.210 nan 0.000 0.435 77 G N 2.416 111.265 108.800 0.082 0.000 2.410 77 G HA2 0.637 4.610 3.960 0.021 0.000 0.330 77 G HA3 0.637 4.610 3.960 0.021 0.000 0.330 77 G C -1.139 173.843 174.900 0.136 0.000 1.142 77 G CA -0.684 44.474 45.100 0.096 0.000 0.902 77 G HN 0.497 nan 8.290 nan 0.000 0.491 78 V N 2.051 122.075 119.914 0.183 0.000 2.588 78 V HA 0.390 4.523 4.120 0.021 0.000 0.304 78 V C -0.344 175.809 176.094 0.097 0.000 1.042 78 V CA -0.552 61.841 62.300 0.154 0.000 0.877 78 V CB 1.787 33.735 31.823 0.209 0.000 0.996 78 V HN 0.638 nan 8.190 nan 0.000 0.425 79 I N 4.404 124.987 120.570 0.022 0.000 2.330 79 I HA 0.542 4.725 4.170 0.021 0.000 0.286 79 I C 0.787 176.794 176.117 -0.184 0.000 1.025 79 I CA -0.350 60.928 61.300 -0.037 0.000 1.197 79 I CB 1.455 39.434 38.000 -0.036 0.000 1.358 79 I HN 0.714 nan 8.210 nan 0.000 0.467 80 A N 5.302 127.948 122.820 -0.291 0.000 2.445 80 A HA 0.155 4.488 4.320 0.021 0.000 0.242 80 A C 0.022 177.168 177.584 -0.730 0.000 1.075 80 A CA -0.325 51.177 52.037 -0.892 0.000 0.777 80 A CB 0.125 18.724 19.000 -0.669 0.000 1.013 80 A HN 0.628 nan 8.150 nan 0.000 0.493 81 D N 0.148 119.834 120.400 -1.190 0.000 2.368 81 D HA 0.473 5.126 4.640 0.021 0.000 0.240 81 D C 0.860 177.061 176.300 -0.165 0.000 1.169 81 D CA 1.901 55.625 54.000 -0.459 0.000 0.906 81 D CB 0.770 41.411 40.800 -0.265 0.000 1.187 81 D HN 1.228 nan 8.370 nan 0.000 0.435 82 G N -1.409 107.339 108.800 -0.086 0.000 2.525 82 G HA2 0.204 4.177 3.960 0.021 0.000 0.685 82 G HA3 0.204 4.177 3.960 0.021 0.000 0.685 82 G C -0.723 174.040 174.900 -0.228 0.000 1.290 82 G CA -0.400 44.671 45.100 -0.047 0.000 0.915 82 G HN 0.905 nan 8.290 nan 0.000 0.548 83 V N -2.214 117.533 119.914 -0.278 0.000 3.040 83 V HA 0.908 5.041 4.120 0.021 0.000 0.312 83 V C 0.271 176.119 176.094 -0.410 0.000 1.115 83 V CA 0.083 62.148 62.300 -0.392 0.000 0.998 83 V CB 1.829 33.535 31.823 -0.195 0.000 1.042 83 V HN 1.484 nan 8.190 nan 0.000 0.433 84 D N 1.708 121.887 120.400 -0.370 0.000 2.453 84 D HA 0.210 4.863 4.640 0.021 0.000 0.282 84 D C 1.166 177.413 176.300 -0.087 0.000 1.222 84 D CA 0.080 53.976 54.000 -0.173 0.000 1.079 84 D CB 0.429 41.161 40.800 -0.113 0.000 1.128 84 D HN 0.754 nan 8.370 nan 0.000 0.568 85 K N -0.568 119.808 120.400 -0.040 0.000 2.097 85 K HA -0.128 4.205 4.320 0.021 0.000 0.206 85 K C 1.020 177.598 176.600 -0.036 0.000 1.049 85 K CA 1.307 57.577 56.287 -0.028 0.000 0.933 85 K CB -0.678 31.815 32.500 -0.011 0.000 0.717 85 K HN 0.356 nan 8.250 nan 0.000 0.442 86 N N 0.780 119.455 118.700 -0.042 0.000 2.434 86 N HA 0.050 4.803 4.740 0.021 0.000 0.196 86 N C 0.176 175.655 175.510 -0.052 0.000 1.183 86 N CA 0.148 53.175 53.050 -0.040 0.000 0.849 86 N CB 0.460 38.926 38.487 -0.034 0.000 0.992 86 N HN 0.528 nan 8.380 nan 0.000 0.460 87 G N 1.389 110.148 108.800 -0.068 0.000 2.153 87 G HA2 -0.317 3.655 3.960 0.021 0.000 0.252 87 G HA3 -0.317 3.655 3.960 0.021 0.000 0.252 87 G C -0.046 174.797 174.900 -0.094 0.000 0.994 87 G CA 0.304 45.358 45.100 -0.077 0.000 0.698 87 G HN 0.316 nan 8.290 nan 0.000 0.521 88 K N 0.470 120.805 120.400 -0.108 0.000 2.098 88 K HA 0.508 4.840 4.320 0.021 0.000 0.258 88 K C -2.407 174.086 176.600 -0.180 0.000 0.973 88 K CA -2.143 54.077 56.287 -0.112 0.000 0.898 88 K CB 1.315 33.767 32.500 -0.080 0.000 1.057 88 K HN -0.020 nan 8.250 nan 0.000 0.447 89 P HA -0.029 nan 4.420 nan 0.000 0.270 89 P C -0.776 176.411 177.300 -0.189 0.000 1.223 89 P CA 0.054 63.041 63.100 -0.187 0.000 0.785 89 P CB 0.410 32.050 31.700 -0.100 0.000 0.923 90 H N 0.814 119.836 119.070 -0.080 0.000 2.707 90 H HA 0.154 4.723 4.556 0.022 0.000 0.359 90 H C 0.545 175.842 175.328 -0.051 0.000 1.113 90 H CA 0.216 56.223 56.048 -0.069 0.000 1.422 90 H CB 0.537 30.241 29.762 -0.097 0.000 1.443 90 H HN 0.240 nan 8.280 nan 0.000 0.591 91 K N 0.745 121.209 120.400 0.107 0.000 2.319 91 K HA 0.085 4.417 4.320 0.021 0.000 0.265 91 K C -0.390 176.235 176.600 0.042 0.000 1.000 91 K CA -0.251 56.066 56.287 0.049 0.000 0.943 91 K CB 0.517 33.039 32.500 0.036 0.000 0.950 91 K HN 0.240 nan 8.250 nan 0.000 0.485 92 V N 3.765 123.693 119.914 0.024 0.000 2.715 92 V HA 0.142 4.274 4.120 0.021 0.000 0.299 92 V C 0.200 176.295 176.094 0.001 0.000 1.054 92 V CA 0.084 62.397 62.300 0.023 0.000 1.077 92 V CB 1.018 32.852 31.823 0.018 0.000 0.972 92 V HN 0.561 nan 8.190 nan 0.000 0.484 93 R N 3.676 124.187 120.500 0.018 0.000 2.494 93 R HA 0.629 4.982 4.340 0.021 0.000 0.305 93 R C -0.969 175.224 176.300 -0.178 0.000 0.959 93 R CA -0.430 55.620 56.100 -0.083 0.000 0.864 93 R CB 1.361 31.672 30.300 0.019 0.000 1.159 93 R HN 0.622 nan 8.270 nan 0.000 0.446 94 L N 3.713 124.707 121.223 -0.382 0.000 2.334 94 L HA 0.489 4.842 4.340 0.021 0.000 0.277 94 L C -0.795 175.622 176.870 -0.755 0.000 1.075 94 L CA -0.559 54.064 54.840 -0.361 0.000 0.804 94 L CB 0.677 42.583 42.059 -0.254 0.000 1.174 94 L HN 0.539 nan 8.230 nan 0.000 0.438 95 Y N 0.195 120.417 120.300 -0.130 0.000 2.386 95 Y HA 0.224 4.786 4.550 0.021 0.000 0.334 95 Y C 0.249 176.060 175.900 -0.149 0.000 1.002 95 Y CA -0.674 57.336 58.100 -0.151 0.000 1.068 95 Y CB 2.115 40.521 38.460 -0.090 0.000 1.203 95 Y HN 0.460 nan 8.280 nan 0.000 0.443 96 S N 3.783 119.449 115.700 -0.056 0.000 2.549 96 S HA 0.232 4.715 4.470 0.021 0.000 0.286 96 S C 0.179 174.721 174.600 -0.097 0.000 1.314 96 S CA -0.314 57.835 58.200 -0.085 0.000 1.062 96 S CB 0.017 63.158 63.200 -0.098 0.000 0.865 96 S HN 0.431 nan 8.310 nan 0.000 0.498 97 I N 2.643 123.115 120.570 -0.163 0.000 2.533 97 I HA 0.072 4.254 4.170 0.021 0.000 0.284 97 I C 1.123 177.112 176.117 -0.213 0.000 1.109 97 I CA -0.108 61.033 61.300 -0.266 0.000 1.412 97 I CB 0.746 38.471 38.000 -0.459 0.000 1.396 97 I HN 0.795 nan 8.210 nan 0.000 0.543 98 A N 4.797 127.486 122.820 -0.217 0.000 2.275 98 A HA 0.145 4.477 4.320 0.021 0.000 0.212 98 A C 0.859 178.292 177.584 -0.250 0.000 1.201 98 A CA 0.090 52.018 52.037 -0.181 0.000 0.843 98 A CB -0.181 18.765 19.000 -0.089 0.000 0.873 98 A HN 0.705 nan 8.150 nan 0.000 0.492 99 S N -0.160 115.384 115.700 -0.261 0.000 2.621 99 S HA 0.622 5.105 4.470 0.021 0.000 0.302 99 S C 0.255 174.817 174.600 -0.064 0.000 1.093 99 S CA 0.071 58.103 58.200 -0.281 0.000 1.017 99 S CB 1.376 64.423 63.200 -0.255 0.000 1.077 99 S HN 0.670 nan 8.310 nan 0.000 0.517 100 S N 0.821 116.502 115.700 -0.032 0.000 2.634 100 S HA 0.568 5.051 4.470 0.021 0.000 0.261 100 S C 1.456 176.173 174.600 0.194 0.000 1.271 100 S CA -0.392 57.893 58.200 0.142 0.000 0.985 100 S CB 0.217 63.560 63.200 0.238 0.000 0.968 100 S HN 1.357 nan 8.310 nan 0.000 0.568 101 A N 0.606 123.470 122.820 0.073 0.000 1.978 101 A HA -0.030 4.303 4.320 0.021 0.000 0.220 101 A C 2.014 179.489 177.584 -0.181 0.000 1.170 101 A CA 1.258 53.155 52.037 -0.233 0.000 0.636 101 A CB -0.888 17.961 19.000 -0.252 0.000 0.810 101 A HN 0.773 nan 8.150 nan 0.000 0.448 102 I N -1.181 119.396 120.570 0.012 0.000 2.439 102 I HA 0.096 4.279 4.170 0.021 0.000 0.251 102 I C 1.463 177.623 176.117 0.073 0.000 1.139 102 I CA 1.416 62.753 61.300 0.063 0.000 1.438 102 I CB -2.184 35.916 38.000 0.167 0.000 1.085 102 I HN 0.497 nan 8.210 nan 0.000 0.427 103 G N 1.421 110.265 108.800 0.073 0.000 2.699 103 G HA2 -0.185 3.788 3.960 0.021 0.000 0.686 103 G HA3 -0.185 3.788 3.960 0.021 0.000 0.686 103 G C 0.125 175.008 174.900 -0.028 0.000 1.301 103 G CA -0.146 44.954 45.100 -0.001 0.000 0.816 103 G HN 0.148 nan 8.290 nan 0.000 0.595 104 D N -0.286 120.003 120.400 -0.185 0.000 2.263 104 D HA -0.023 4.630 4.640 0.021 0.000 0.208 104 D C 1.912 178.445 176.300 0.387 0.000 0.971 104 D CA 1.165 55.101 54.000 -0.106 0.000 0.867 104 D CB -0.086 40.640 40.800 -0.124 0.000 0.929 104 D HN 0.294 nan 8.370 nan 0.000 0.492 105 F N -0.157 119.817 119.950 0.039 0.000 2.727 105 F HA 0.284 4.822 4.527 0.018 0.000 0.302 105 F C 1.949 177.795 175.800 0.078 0.000 1.097 105 F CA -0.206 57.831 58.000 0.063 0.000 1.330 105 F CB -0.378 38.648 39.000 0.043 0.000 1.084 105 F HN -0.028 nan 8.300 nan 0.000 0.578 106 G N 1.514 110.482 108.800 0.280 0.000 2.203 106 G HA2 -0.340 3.633 3.960 0.021 0.000 0.263 106 G HA3 -0.340 3.633 3.960 0.021 0.000 0.263 106 G C 0.552 175.538 174.900 0.145 0.000 1.012 106 G CA 0.854 46.074 45.100 0.200 0.000 0.749 106 G HN 0.443 nan 8.290 nan 0.000 0.512 107 D N -1.600 118.888 120.400 0.147 0.000 2.469 107 D HA 0.302 4.955 4.640 0.021 0.000 0.215 107 D C 1.065 177.404 176.300 0.065 0.000 1.154 107 D CA 0.502 54.565 54.000 0.104 0.000 0.832 107 D CB -0.423 40.453 40.800 0.126 0.000 1.008 107 D HN 0.516 nan 8.370 nan 0.000 0.506 108 S N -0.065 115.662 115.700 0.044 0.000 3.521 108 S HA -0.156 4.327 4.470 0.021 0.000 0.328 108 S C 0.670 175.260 174.600 -0.017 0.000 1.165 108 S CA 0.738 58.928 58.200 -0.017 0.000 0.941 108 S CB -0.942 62.238 63.200 -0.032 0.000 0.951 108 S HN 0.370 nan 8.310 nan 0.000 0.539 109 K N 0.587 121.000 120.400 0.022 0.000 2.469 109 K HA 0.229 4.562 4.320 0.021 0.000 0.204 109 K C 0.681 177.292 176.600 0.018 0.000 1.047 109 K CA 0.680 56.982 56.287 0.026 0.000 1.072 109 K CB 0.966 33.504 32.500 0.062 0.000 0.863 109 K HN 0.761 nan 8.250 nan 0.000 0.530 110 T N -3.504 111.048 114.554 -0.003 0.000 2.812 110 T HA 0.642 5.004 4.350 0.021 0.000 0.294 110 T C -0.961 173.748 174.700 0.015 0.000 1.159 110 T CA -0.828 61.237 62.100 -0.058 0.000 1.008 110 T CB 2.178 70.875 68.868 -0.286 0.000 1.289 110 T HN -0.181 nan 8.240 nan 0.000 0.514 111 V N 0.415 120.272 119.914 -0.095 0.000 2.851 111 V HA 0.718 4.851 4.120 0.021 0.000 0.307 111 V C -1.222 174.627 176.094 -0.408 0.000 1.129 111 V CA -0.353 61.836 62.300 -0.185 0.000 0.932 111 V CB 2.321 34.037 31.823 -0.177 0.000 1.024 111 V HN 1.227 nan 8.190 nan 0.000 0.426 112 S N 6.467 121.891 115.700 -0.460 0.000 2.532 112 S HA 0.813 5.296 4.470 0.021 0.000 0.301 112 S C -0.902 173.374 174.600 -0.540 0.000 1.083 112 S CA -0.584 57.255 58.200 -0.601 0.000 1.025 112 S CB 1.601 64.488 63.200 -0.520 0.000 1.056 112 S HN 0.656 nan 8.310 nan 0.000 0.494 113 L N 1.169 122.015 121.223 -0.629 0.000 2.354 113 L HA 0.614 4.967 4.340 0.021 0.000 0.264 113 L C -0.826 175.897 176.870 -0.244 0.000 1.008 113 L CA -0.780 53.833 54.840 -0.378 0.000 0.819 113 L CB 1.941 43.772 42.059 -0.379 0.000 1.339 113 L HN 0.693 nan 8.230 nan 0.000 0.420 114 C N 3.362 122.649 119.300 -0.022 0.000 2.294 114 C HA 0.699 5.172 4.460 0.021 0.000 0.319 114 C C -0.314 174.749 174.990 0.122 0.000 1.164 114 C CA -0.338 58.769 59.018 0.147 0.000 1.497 114 C CB -0.029 27.890 27.740 0.298 0.000 2.061 114 C HN 0.497 nan 8.230 nan 0.000 0.438 115 V N 6.867 126.840 119.914 0.098 0.000 2.448 115 V HA 0.441 4.574 4.120 0.021 0.000 0.295 115 V C 0.015 176.217 176.094 0.181 0.000 1.025 115 V CA -0.581 61.780 62.300 0.102 0.000 0.859 115 V CB 1.577 33.358 31.823 -0.070 0.000 0.988 115 V HN 0.779 nan 8.190 nan 0.000 0.431 116 K N 4.717 125.236 120.400 0.198 0.000 2.227 116 K HA 0.387 4.720 4.320 0.021 0.000 0.280 116 K C 0.124 176.833 176.600 0.182 0.000 1.041 116 K CA -0.668 55.737 56.287 0.196 0.000 0.905 116 K CB 0.841 33.451 32.500 0.184 0.000 1.068 116 K HN 0.677 nan 8.250 nan 0.000 0.470 117 R N 4.778 125.390 120.500 0.187 0.000 2.351 117 R HA 0.032 4.385 4.340 0.021 0.000 0.318 117 R C -0.492 175.891 176.300 0.139 0.000 1.055 117 R CA -0.466 55.717 56.100 0.139 0.000 0.968 117 R CB 0.198 30.587 30.300 0.148 0.000 0.974 117 R HN 0.441 nan 8.270 nan 0.000 0.439 118 L N 7.402 128.708 121.223 0.139 0.000 2.315 118 L HA 0.360 4.713 4.340 0.021 0.000 0.283 118 L C -0.946 176.023 176.870 0.164 0.000 1.089 118 L CA 0.381 55.323 54.840 0.169 0.000 0.833 118 L CB 0.538 42.709 42.059 0.187 0.000 1.170 118 L HN 0.592 nan 8.230 nan 0.000 0.442 119 I N 7.082 127.759 120.570 0.177 0.000 2.548 119 I HA 0.352 4.535 4.170 0.021 0.000 0.287 119 I C -1.158 175.065 176.117 0.176 0.000 1.103 119 I CA -0.669 60.695 61.300 0.108 0.000 1.049 119 I CB 1.488 39.525 38.000 0.061 0.000 1.232 119 I HN 0.681 nan 8.210 nan 0.000 0.429 120 Y N 3.222 123.544 120.300 0.037 0.000 2.715 120 Y HA 0.832 5.394 4.550 0.020 0.000 0.331 120 Y C -0.518 175.399 175.900 0.028 0.000 1.197 120 Y CA -1.198 56.922 58.100 0.034 0.000 1.079 120 Y CB 1.152 39.633 38.460 0.034 0.000 1.298 120 Y HN 0.444 nan 8.280 nan 0.000 0.477 121 T N 0.309 114.964 114.554 0.169 0.000 2.855 121 T HA 0.564 4.927 4.350 0.021 0.000 0.281 121 T C -0.616 174.192 174.700 0.180 0.000 1.007 121 T CA -0.845 61.290 62.100 0.058 0.000 1.009 121 T CB 1.112 70.019 68.868 0.065 0.000 0.983 121 T HN 0.933 nan 8.240 nan 0.000 0.455 122 N N 1.423 120.170 118.700 0.079 0.000 2.448 122 N HA 0.253 5.006 4.740 0.021 0.000 0.274 122 N C 0.121 175.683 175.510 0.087 0.000 1.239 122 N CA -0.742 52.388 53.050 0.133 0.000 0.982 122 N CB -0.115 38.423 38.487 0.085 0.000 1.199 122 N HN 0.598 nan 8.380 nan 0.000 0.576 123 D N -0.904 119.543 120.400 0.077 0.000 2.265 123 D HA -0.071 4.582 4.640 0.021 0.000 0.208 123 D C 1.270 177.593 176.300 0.038 0.000 0.977 123 D CA 1.647 55.678 54.000 0.053 0.000 0.871 123 D CB -0.202 40.626 40.800 0.045 0.000 0.925 123 D HN 0.678 nan 8.370 nan 0.000 0.485 124 A N -0.397 122.442 122.820 0.032 0.000 2.178 124 A HA 0.448 4.781 4.320 0.021 0.000 0.211 124 A C 1.928 179.522 177.584 0.018 0.000 1.157 124 A CA 0.892 52.942 52.037 0.021 0.000 0.780 124 A CB -0.156 18.854 19.000 0.016 0.000 0.828 124 A HN 0.263 nan 8.150 nan 0.000 0.476 125 G N -0.647 108.165 108.800 0.021 0.000 2.144 125 G HA2 -0.188 3.785 3.960 0.021 0.000 0.218 125 G HA3 -0.188 3.785 3.960 0.021 0.000 0.218 125 G C -0.224 174.677 174.900 0.002 0.000 0.988 125 G CA 0.189 45.299 45.100 0.017 0.000 0.659 125 G HN 0.596 nan 8.290 nan 0.000 0.522 126 E N -0.232 119.962 120.200 -0.010 0.000 2.277 126 E HA 0.562 4.925 4.350 0.021 0.000 0.274 126 E C 0.564 177.122 176.600 -0.070 0.000 1.022 126 E CA -0.816 55.565 56.400 -0.031 0.000 0.853 126 E CB 1.474 31.155 29.700 -0.031 0.000 1.086 126 E HN 0.349 nan 8.360 nan 0.000 0.397 127 I N 2.503 123.025 120.570 -0.080 0.000 2.556 127 I HA 0.036 4.218 4.170 0.021 0.000 0.284 127 I C -0.385 175.607 176.117 -0.208 0.000 1.114 127 I CA -0.190 61.034 61.300 -0.127 0.000 1.418 127 I CB 0.495 38.448 38.000 -0.078 0.000 1.394 127 I HN 0.144 nan 8.210 nan 0.000 0.552 128 V N 7.073 126.744 119.914 -0.405 0.000 2.555 128 V HA 0.419 4.552 4.120 0.021 0.000 0.302 128 V C -0.174 175.657 176.094 -0.439 0.000 1.038 128 V CA -0.906 61.078 62.300 -0.526 0.000 0.887 128 V CB 1.853 33.065 31.823 -1.017 0.000 0.991 128 V HN 0.627 nan 8.190 nan 0.000 0.434 129 K N 2.467 122.745 120.400 -0.204 0.000 2.345 129 K HA 0.587 4.920 4.320 0.021 0.000 0.255 129 K C 0.229 176.833 176.600 0.006 0.000 0.934 129 K CA -0.598 55.646 56.287 -0.072 0.000 0.801 129 K CB 2.325 34.798 32.500 -0.044 0.000 1.137 129 K HN 0.904 nan 8.250 nan 0.000 0.424 130 G N 1.340 110.187 108.800 0.080 0.000 2.380 130 G HA2 0.103 4.076 3.960 0.021 0.000 0.242 130 G HA3 0.103 4.076 3.960 0.021 0.000 0.242 130 G C 1.090 176.011 174.900 0.034 0.000 1.298 130 G CA -0.543 44.614 45.100 0.094 0.000 0.878 130 G HN 0.361 nan 8.290 nan 0.000 0.542 131 V N 2.191 122.097 119.914 -0.013 0.000 2.220 131 V HA -0.244 3.889 4.120 0.021 0.000 0.246 131 V C 2.908 178.966 176.094 -0.060 0.000 1.049 131 V CA 2.208 64.443 62.300 -0.109 0.000 1.003 131 V CB -0.902 30.744 31.823 -0.295 0.000 0.634 131 V HN 0.875 nan 8.190 nan 0.000 0.444 132 C N 0.639 119.931 119.300 -0.013 0.000 2.466 132 C HA -0.091 4.382 4.460 0.021 0.000 0.278 132 C C 3.396 178.479 174.990 0.156 0.000 1.288 132 C CA 1.239 60.319 59.018 0.103 0.000 1.722 132 C CB -1.020 26.820 27.740 0.167 0.000 2.017 132 C HN 0.802 nan 8.230 nan 0.000 0.488 133 S N 0.793 116.581 115.700 0.145 0.000 2.382 133 S HA -0.165 4.318 4.470 0.021 0.000 0.228 133 S C 1.654 176.254 174.600 -0.001 0.000 1.027 133 S CA 1.727 59.981 58.200 0.090 0.000 0.991 133 S CB -0.734 62.555 63.200 0.148 0.000 0.823 133 S HN 0.723 nan 8.310 nan 0.000 0.469 134 N N 0.548 119.258 118.700 0.016 0.000 2.270 134 N HA 0.020 4.773 4.740 0.021 0.000 0.181 134 N C 1.413 176.884 175.510 -0.066 0.000 1.016 134 N CA 1.127 54.154 53.050 -0.039 0.000 0.870 134 N CB -0.386 38.095 38.487 -0.010 0.000 0.979 134 N HN 0.543 nan 8.380 nan 0.000 0.431 135 F N 2.179 122.051 119.950 -0.131 0.000 2.102 135 F HA -0.053 4.488 4.527 0.023 0.000 0.298 135 F C 2.086 177.784 175.800 -0.170 0.000 1.105 135 F CA 1.048 58.965 58.000 -0.139 0.000 1.239 135 F CB -0.477 38.450 39.000 -0.123 0.000 0.991 135 F HN -0.109 nan 8.300 nan 0.000 0.474 136 L N -0.611 120.402 121.223 -0.349 0.000 2.027 136 L HA -0.259 4.093 4.340 0.021 0.000 0.206 136 L C 2.574 179.163 176.870 -0.468 0.000 1.074 136 L CA 1.375 55.949 54.840 -0.443 0.000 0.745 136 L CB -1.027 40.871 42.059 -0.269 0.000 0.898 136 L HN 0.242 nan 8.230 nan 0.000 0.433 137 C N -0.301 118.712 119.300 -0.479 0.000 2.432 137 C HA -0.109 4.364 4.460 0.021 0.000 0.282 137 C C 1.932 176.346 174.990 -0.960 0.000 1.388 137 C CA 0.335 58.847 59.018 -0.845 0.000 1.777 137 C CB -0.890 26.354 27.740 -0.826 0.000 1.882 137 C HN 0.500 nan 8.230 nan 0.000 0.520 138 D N 0.399 120.434 120.400 -0.608 0.000 2.339 138 D HA 0.164 4.817 4.640 0.021 0.000 0.217 138 D C 0.638 176.683 176.300 -0.424 0.000 1.050 138 D CA 0.155 53.870 54.000 -0.476 0.000 0.856 138 D CB -0.076 40.547 40.800 -0.295 0.000 0.922 138 D HN 0.448 nan 8.370 nan 0.000 0.518 139 L N 1.508 122.437 121.223 -0.490 0.000 2.514 139 L HA -0.021 4.331 4.340 0.021 0.000 0.280 139 L C 0.778 177.510 176.870 -0.229 0.000 1.223 139 L CA 0.414 55.023 54.840 -0.385 0.000 0.864 139 L CB 0.441 42.276 42.059 -0.374 0.000 1.118 139 L HN -0.178 nan 8.230 nan 0.000 0.494 140 Q N 3.228 122.937 119.800 -0.151 0.000 2.345 140 Q HA 0.432 4.785 4.340 0.021 0.000 0.268 140 Q C -2.320 173.659 176.000 -0.035 0.000 1.054 140 Q CA -2.194 53.566 55.803 -0.072 0.000 0.835 140 Q CB 1.693 30.397 28.738 -0.056 0.000 1.339 140 Q HN 0.279 nan 8.270 nan 0.000 0.447 141 P HA 0.025 nan 4.420 nan 0.000 0.262 141 P C 0.595 177.902 177.300 0.012 0.000 1.182 141 P CA 1.250 64.368 63.100 0.029 0.000 0.761 141 P CB 0.386 32.116 31.700 0.051 0.000 0.795 142 G N 2.114 110.921 108.800 0.012 0.000 2.259 142 G HA2 -0.173 3.800 3.960 0.021 0.000 0.217 142 G HA3 -0.173 3.800 3.960 0.021 0.000 0.217 142 G C -0.040 174.844 174.900 -0.026 0.000 1.001 142 G CA -0.391 44.708 45.100 -0.001 0.000 0.627 142 G HN 0.494 nan 8.290 nan 0.000 0.501 143 D N 1.287 121.660 120.400 -0.046 0.000 2.399 143 D HA 0.359 5.012 4.640 0.021 0.000 0.241 143 D C 0.668 176.909 176.300 -0.098 0.000 1.133 143 D CA 0.121 54.078 54.000 -0.073 0.000 0.890 143 D CB 0.364 41.095 40.800 -0.114 0.000 1.201 143 D HN 0.519 nan 8.370 nan 0.000 0.432 144 N N -0.409 118.239 118.700 -0.087 0.000 2.515 144 N HA 0.461 5.214 4.740 0.021 0.000 0.279 144 N C -1.001 174.431 175.510 -0.130 0.000 1.164 144 N CA -0.601 52.379 53.050 -0.117 0.000 0.982 144 N CB 1.319 39.750 38.487 -0.093 0.000 1.170 144 N HN 0.024 nan 8.380 nan 0.000 0.474 145 V N 1.259 121.038 119.914 -0.225 0.000 2.686 145 V HA 0.224 4.357 4.120 0.021 0.000 0.306 145 V C -0.692 175.277 176.094 -0.208 0.000 1.065 145 V CA -0.867 61.288 62.300 -0.241 0.000 0.894 145 V CB 1.854 33.266 31.823 -0.686 0.000 1.004 145 V HN 0.619 nan 8.190 nan 0.000 0.424 146 Q N 3.878 123.610 119.800 -0.114 0.000 2.322 146 Q HA 0.634 4.987 4.340 0.021 0.000 0.256 146 Q C -1.009 174.959 176.000 -0.053 0.000 0.960 146 Q CA -0.068 55.676 55.803 -0.099 0.000 0.934 146 Q CB 1.707 30.398 28.738 -0.078 0.000 1.200 146 Q HN 0.612 nan 8.270 nan 0.000 0.435 147 I N 1.776 122.330 120.570 -0.027 0.000 2.603 147 I HA 0.450 4.632 4.170 0.021 0.000 0.300 147 I C 0.178 176.334 176.117 0.065 0.000 1.017 147 I CA -0.644 60.677 61.300 0.035 0.000 1.098 147 I CB 2.186 40.229 38.000 0.073 0.000 1.279 147 I HN 0.576 nan 8.210 nan 0.000 0.437 148 T N 0.948 115.557 114.554 0.091 0.000 2.901 148 T HA 0.922 5.284 4.350 0.021 0.000 0.293 148 T C -0.085 174.693 174.700 0.130 0.000 1.084 148 T CA -0.143 62.040 62.100 0.137 0.000 1.008 148 T CB 2.088 71.020 68.868 0.107 0.000 1.170 148 T HN 1.236 nan 8.240 nan 0.000 0.509 149 G N 1.195 110.091 108.800 0.159 0.000 2.384 149 G HA2 0.132 4.105 3.960 0.021 0.000 0.200 149 G HA3 0.132 4.105 3.960 0.021 0.000 0.200 149 G C -3.043 171.950 174.900 0.155 0.000 1.205 149 G CA -0.348 44.824 45.100 0.120 0.000 1.116 149 G HN 0.863 nan 8.290 nan 0.000 0.547 150 P HA 0.520 nan 4.420 nan 0.000 0.273 150 P C -0.469 176.868 177.300 0.060 0.000 1.250 150 P CA -0.043 63.109 63.100 0.087 0.000 0.793 150 P CB 1.375 33.145 31.700 0.116 0.000 1.011 151 V N -0.391 119.546 119.914 0.039 0.000 2.789 151 V HA 0.753 4.885 4.120 0.021 0.000 0.311 151 V C 0.250 176.357 176.094 0.021 0.000 1.073 151 V CA 0.187 62.502 62.300 0.025 0.000 0.921 151 V CB 1.172 33.002 31.823 0.011 0.000 1.009 151 V HN 1.123 nan 8.190 nan 0.000 0.426 152 G N 3.568 112.383 108.800 0.025 0.000 2.788 152 G HA2 -0.035 3.938 3.960 0.021 0.000 0.686 152 G HA3 -0.035 3.938 3.960 0.021 0.000 0.686 152 G C -0.379 174.548 174.900 0.045 0.000 1.147 152 G CA -0.180 44.938 45.100 0.032 0.000 0.755 152 G HN 0.639 nan 8.290 nan 0.000 0.634 153 K N 0.828 121.259 120.400 0.052 0.000 2.538 153 K HA 0.132 4.465 4.320 0.021 0.000 0.215 153 K C 1.709 178.363 176.600 0.089 0.000 1.345 153 K CA 0.606 56.930 56.287 0.061 0.000 0.985 153 K CB 0.765 33.293 32.500 0.046 0.000 1.116 153 K HN 0.533 nan 8.250 nan 0.000 0.582 154 E N 1.488 121.742 120.200 0.090 0.000 2.058 154 E HA -0.081 4.282 4.350 0.021 0.000 0.194 154 E C 1.218 177.940 176.600 0.203 0.000 0.997 154 E CA 1.415 57.883 56.400 0.113 0.000 0.801 154 E CB 0.099 29.852 29.700 0.087 0.000 0.746 154 E HN -0.010 nan 8.360 nan 0.000 0.450 155 M N 0.799 120.539 119.600 0.232 0.000 2.571 155 M HA 0.206 4.699 4.480 0.021 0.000 0.235 155 M C -0.246 176.312 176.300 0.430 0.000 1.216 155 M CA -0.029 55.509 55.300 0.397 0.000 0.979 155 M CB -0.603 32.132 32.600 0.226 0.000 1.616 155 M HN 0.045 nan 8.290 nan 0.000 0.469 156 L N 0.678 122.074 121.223 0.289 0.000 2.461 156 L HA 0.174 4.527 4.340 0.021 0.000 0.272 156 L C 0.794 177.703 176.870 0.066 0.000 1.197 156 L CA -0.020 54.901 54.840 0.134 0.000 0.836 156 L CB 0.354 42.453 42.059 0.066 0.000 1.105 156 L HN 0.223 nan 8.230 nan 0.000 0.477 157 M N 2.779 122.200 119.600 -0.300 0.000 2.232 157 M HA 0.199 4.691 4.480 0.021 0.000 0.321 157 M C -2.151 173.991 176.300 -0.262 0.000 1.101 157 M CA -1.378 53.583 55.300 -0.565 0.000 1.181 157 M CB 0.160 32.228 32.600 -0.886 0.000 1.432 157 M HN 0.260 nan 8.290 nan 0.000 0.457 158 P HA 0.136 nan 4.420 nan 0.000 0.274 158 P C -0.514 176.684 177.300 -0.171 0.000 1.231 158 P CA -0.115 62.786 63.100 -0.332 0.000 0.790 158 P CB 0.598 31.844 31.700 -0.757 0.000 0.951 159 K N 0.307 120.649 120.400 -0.097 0.000 2.103 159 K HA -0.075 4.258 4.320 0.021 0.000 0.204 159 K C 0.652 177.298 176.600 0.076 0.000 1.052 159 K CA 0.812 57.099 56.287 0.000 0.000 0.945 159 K CB -0.259 32.251 32.500 0.017 0.000 0.722 159 K HN 0.510 nan 8.250 nan 0.000 0.443 160 D N 2.082 122.510 120.400 0.047 0.000 2.402 160 D HA -0.029 4.623 4.640 0.021 0.000 0.268 160 D C -1.515 174.856 176.300 0.119 0.000 1.294 160 D CA -1.592 52.462 54.000 0.091 0.000 0.945 160 D CB 1.047 41.932 40.800 0.141 0.000 1.112 160 D HN 0.050 nan 8.370 nan 0.000 0.517 161 P HA -0.070 nan 4.420 nan 0.000 0.230 161 P C -0.171 177.002 177.300 -0.211 0.000 1.158 161 P CA 0.677 63.713 63.100 -0.106 0.000 0.769 161 P CB 0.279 31.823 31.700 -0.260 0.000 0.807 162 N N -0.632 117.998 118.700 -0.117 0.000 2.282 162 N HA 0.282 5.034 4.740 0.021 0.000 0.240 162 N C 0.269 175.768 175.510 -0.018 0.000 1.182 162 N CA -0.416 52.523 53.050 -0.185 0.000 0.874 162 N CB 0.499 38.917 38.487 -0.115 0.000 1.126 162 N HN 0.065 nan 8.380 nan 0.000 0.516 163 A N 0.264 123.169 122.820 0.140 0.000 2.346 163 A HA 0.372 4.705 4.320 0.021 0.000 0.252 163 A C 0.331 178.137 177.584 0.370 0.000 1.089 163 A CA 0.228 52.455 52.037 0.316 0.000 0.797 163 A CB 0.326 19.551 19.000 0.374 0.000 1.047 163 A HN 0.112 nan 8.150 nan 0.000 0.494 164 T N 1.690 116.489 114.554 0.408 0.000 2.743 164 T HA 0.495 4.858 4.350 0.021 0.000 0.292 164 T C -0.302 174.676 174.700 0.464 0.000 0.972 164 T CA 0.260 62.597 62.100 0.395 0.000 0.967 164 T CB -0.229 68.827 68.868 0.314 0.000 0.926 164 T HN 0.378 nan 8.240 nan 0.000 0.459 165 I N 4.976 125.820 120.570 0.456 0.000 2.354 165 I HA 0.426 4.608 4.170 0.021 0.000 0.286 165 I C -0.204 176.110 176.117 0.329 0.000 1.007 165 I CA -0.652 60.897 61.300 0.415 0.000 1.167 165 I CB 1.212 39.404 38.000 0.319 0.000 1.320 165 I HN 0.446 nan 8.210 nan 0.000 0.458 166 I N 7.049 127.783 120.570 0.274 0.000 2.312 166 I HA 0.351 4.534 4.170 0.021 0.000 0.290 166 I C -0.265 175.835 176.117 -0.028 0.000 1.008 166 I CA -0.284 61.095 61.300 0.132 0.000 1.226 166 I CB 1.125 39.158 38.000 0.056 0.000 1.371 166 I HN 0.462 nan 8.210 nan 0.000 0.468 167 M N 7.354 126.831 119.600 -0.205 0.000 2.114 167 M HA 0.408 4.901 4.480 0.021 0.000 0.332 167 M C -1.307 174.696 176.300 -0.495 0.000 1.014 167 M CA -0.741 54.121 55.300 -0.730 0.000 0.956 167 M CB 1.497 33.317 32.600 -1.300 0.000 1.551 167 M HN 0.236 nan 8.290 nan 0.000 0.427 168 L N 3.380 124.389 121.223 -0.357 0.000 2.280 168 L HA 0.833 5.186 4.340 0.021 0.000 0.287 168 L C -0.163 176.769 176.870 0.103 0.000 1.023 168 L CA -0.587 54.188 54.840 -0.108 0.000 0.819 168 L CB 0.786 42.746 42.059 -0.164 0.000 1.212 168 L HN 0.818 nan 8.230 nan 0.000 0.420 169 A N 2.208 125.132 122.820 0.174 0.000 2.475 169 A HA 0.930 5.263 4.320 0.021 0.000 0.301 169 A C -0.376 177.317 177.584 0.182 0.000 1.059 169 A CA -0.437 51.767 52.037 0.278 0.000 0.710 169 A CB 1.750 21.028 19.000 0.463 0.000 1.288 169 A HN 0.641 nan 8.150 nan 0.000 0.408 170 T N -0.665 113.968 114.554 0.132 0.000 2.886 170 T HA 0.702 5.065 4.350 0.021 0.000 0.292 170 T C 0.773 175.533 174.700 0.100 0.000 1.012 170 T CA 0.260 62.423 62.100 0.106 0.000 0.982 170 T CB 1.090 69.990 68.868 0.054 0.000 1.018 170 T HN 2.595 nan 8.240 nan 0.000 0.451 171 G N 3.018 111.891 108.800 0.122 0.000 2.634 171 G HA2 -0.394 3.579 3.960 0.021 0.000 0.309 171 G HA3 -0.394 3.579 3.960 0.021 0.000 0.309 171 G C 1.192 176.190 174.900 0.164 0.000 1.265 171 G CA 1.505 46.681 45.100 0.127 0.000 0.998 171 G HN 2.004 nan 8.290 nan 0.000 0.551 172 T N -0.790 113.873 114.554 0.182 0.000 3.155 172 T HA 0.242 4.605 4.350 0.021 0.000 0.264 172 T C 2.263 177.094 174.700 0.217 0.000 1.160 172 T CA 1.467 63.703 62.100 0.226 0.000 1.075 172 T CB -0.403 68.625 68.868 0.267 0.000 0.921 172 T HN 1.718 nan 8.240 nan 0.000 0.533 173 G N 1.150 110.049 108.800 0.165 0.000 2.625 173 G HA2 -0.020 3.953 3.960 0.021 0.000 0.214 173 G HA3 -0.020 3.953 3.960 0.021 0.000 0.214 173 G C 1.197 176.107 174.900 0.017 0.000 1.132 173 G CA 0.320 45.469 45.100 0.081 0.000 0.782 173 G HN 0.557 nan 8.290 nan 0.000 0.538 174 I N 1.224 121.894 120.570 0.167 0.000 2.614 174 I HA 0.092 4.275 4.170 0.021 0.000 0.258 174 I C 2.783 178.965 176.117 0.109 0.000 1.189 174 I CA 0.716 62.178 61.300 0.270 0.000 1.462 174 I CB -0.205 38.062 38.000 0.445 0.000 1.092 174 I HN 0.170 nan 8.210 nan 0.000 0.442 175 A N 2.374 125.219 122.820 0.041 0.000 1.870 175 A HA -0.208 4.125 4.320 0.021 0.000 0.219 175 A C 0.193 177.652 177.584 -0.209 0.000 1.224 175 A CA 2.575 54.589 52.037 -0.038 0.000 0.650 175 A CB -2.503 16.490 19.000 -0.011 0.000 0.836 175 A HN 0.451 nan 8.150 nan 0.000 0.454 176 P HA -0.134 nan 4.420 nan 0.000 0.220 176 P C 0.982 177.880 177.300 -0.669 0.000 1.148 176 P CA 1.106 63.872 63.100 -0.557 0.000 0.803 176 P CB -0.249 31.004 31.700 -0.744 0.000 0.782 177 F N 0.504 120.238 119.950 -0.361 0.000 2.367 177 F HA 0.109 4.647 4.527 0.018 0.000 0.298 177 F C 2.844 178.635 175.800 -0.015 0.000 1.094 177 F CA 0.215 58.005 58.000 -0.350 0.000 1.409 177 F CB -1.401 37.469 39.000 -0.217 0.000 1.064 177 F HN -0.137 nan 8.300 nan 0.000 0.528 178 R N -0.104 120.503 120.500 0.179 0.000 2.092 178 R HA -0.137 4.216 4.340 0.021 0.000 0.231 178 R C 2.478 178.879 176.300 0.169 0.000 1.119 178 R CA 1.430 57.648 56.100 0.196 0.000 0.970 178 R CB -0.422 29.789 30.300 -0.149 0.000 0.864 178 R HN 0.194 nan 8.270 nan 0.000 0.440 179 S N -0.295 115.447 115.700 0.071 0.000 2.356 179 S HA -0.117 4.366 4.470 0.021 0.000 0.223 179 S C 1.629 176.404 174.600 0.291 0.000 1.032 179 S CA 1.057 59.333 58.200 0.127 0.000 1.005 179 S CB -0.288 62.967 63.200 0.091 0.000 0.867 179 S HN 0.343 nan 8.310 nan 0.000 0.449 180 F N 1.908 121.864 119.950 0.009 0.000 2.046 180 F HA -0.003 4.536 4.527 0.021 0.000 0.297 180 F C 2.199 177.939 175.800 -0.100 0.000 1.123 180 F CA 0.849 58.807 58.000 -0.071 0.000 1.199 180 F CB -1.213 37.749 39.000 -0.063 0.000 0.972 180 F HN 0.188 nan 8.300 nan 0.000 0.474 181 L N -2.294 119.048 121.223 0.198 0.000 2.079 181 L HA -0.258 4.095 4.340 0.021 0.000 0.210 181 L C 2.364 179.206 176.870 -0.047 0.000 1.081 181 L CA 1.244 56.087 54.840 0.005 0.000 0.752 181 L CB -0.755 41.358 42.059 0.090 0.000 0.896 181 L HN 0.200 nan 8.230 nan 0.000 0.433 182 W N 0.583 121.834 121.300 -0.081 0.000 2.358 182 W HA -0.181 4.490 4.660 0.018 0.000 0.303 182 W C 2.785 179.345 176.519 0.067 0.000 1.208 182 W CA 1.429 58.773 57.345 -0.001 0.000 1.274 182 W CB -0.166 29.357 29.460 0.105 0.000 1.138 182 W HN 0.033 nan 8.180 nan 0.000 0.515 183 K N -0.358 120.195 120.400 0.256 0.000 2.097 183 K HA -0.162 4.171 4.320 0.021 0.000 0.205 183 K C 1.902 178.590 176.600 0.147 0.000 1.050 183 K CA 1.454 57.890 56.287 0.248 0.000 0.938 183 K CB -0.293 32.221 32.500 0.024 0.000 0.718 183 K HN 0.103 nan 8.250 nan 0.000 0.442 184 M N -0.738 118.765 119.600 -0.161 0.000 2.123 184 M HA -0.057 4.436 4.480 0.021 0.000 0.263 184 M C 1.088 177.032 176.300 -0.592 0.000 1.069 184 M CA 1.580 56.564 55.300 -0.528 0.000 1.133 184 M CB 0.094 31.915 32.600 -1.297 0.000 1.356 184 M HN 0.079 nan 8.290 nan 0.000 0.415 185 F N -3.045 116.845 119.950 -0.100 0.000 2.752 185 F HA 0.208 4.751 4.527 0.026 0.000 0.310 185 F C 1.324 177.135 175.800 0.018 0.000 1.097 185 F CA -0.130 57.805 58.000 -0.109 0.000 1.238 185 F CB 0.103 38.917 39.000 -0.309 0.000 1.061 185 F HN -0.058 nan 8.300 nan 0.000 0.591 186 F N 0.928 120.837 119.950 -0.069 0.000 2.721 186 F HA 0.274 4.806 4.527 0.009 0.000 0.301 186 F C 0.454 176.167 175.800 -0.145 0.000 1.096 186 F CA -0.276 57.585 58.000 -0.231 0.000 1.308 186 F CB -0.467 38.132 39.000 -0.670 0.000 1.086 186 F HN -0.056 nan 8.300 nan 0.000 0.587 187 E N -0.035 120.221 120.200 0.094 0.000 2.312 187 E HA 0.353 4.716 4.350 0.021 0.000 0.267 187 E C -0.534 175.909 176.600 -0.262 0.000 0.894 187 E CA -1.088 55.257 56.400 -0.091 0.000 0.773 187 E CB 2.008 31.648 29.700 -0.100 0.000 1.241 187 E HN -0.268 nan 8.360 nan 0.000 0.432 188 K N 2.318 122.524 120.400 -0.324 0.000 2.263 188 K HA 0.364 4.697 4.320 0.021 0.000 0.272 188 K C -0.879 175.505 176.600 -0.361 0.000 1.033 188 K CA -0.469 55.678 56.287 -0.233 0.000 0.884 188 K CB 0.778 33.221 32.500 -0.095 0.000 1.107 188 K HN 0.512 nan 8.250 nan 0.000 0.460 189 H N 1.883 121.008 119.070 0.092 0.000 2.658 189 H HA 0.177 4.746 4.556 0.021 0.000 0.337 189 H C 0.139 175.515 175.328 0.080 0.000 1.009 189 H CA -0.525 55.581 56.048 0.096 0.000 1.231 189 H CB 1.672 31.526 29.762 0.153 0.000 1.508 189 H HN 0.497 nan 8.280 nan 0.000 0.517 190 D N 0.889 121.385 120.400 0.160 0.000 2.312 190 D HA -0.118 4.535 4.640 0.021 0.000 0.211 190 D C 1.137 177.498 176.300 0.103 0.000 0.964 190 D CA 0.939 54.999 54.000 0.100 0.000 0.877 190 D CB 0.401 41.241 40.800 0.067 0.000 0.924 190 D HN 0.669 nan 8.370 nan 0.000 0.515 191 D N -1.285 119.198 120.400 0.138 0.000 2.379 191 D HA -0.108 4.545 4.640 0.021 0.000 0.208 191 D C -0.048 176.360 176.300 0.179 0.000 1.065 191 D CA -0.285 53.785 54.000 0.117 0.000 0.848 191 D CB 0.038 40.889 40.800 0.085 0.000 0.949 191 D HN 0.147 nan 8.370 nan 0.000 0.509 192 Y N 1.049 121.386 120.300 0.062 0.000 2.315 192 Y HA 0.379 4.941 4.550 0.020 0.000 0.324 192 Y C -1.383 174.580 175.900 0.106 0.000 1.062 192 Y CA -0.891 57.237 58.100 0.048 0.000 1.159 192 Y CB 1.409 39.847 38.460 -0.035 0.000 1.145 192 Y HN -0.332 nan 8.280 nan 0.000 0.442 193 K N 7.427 127.650 120.400 -0.295 0.000 2.575 193 K HA 0.215 4.548 4.320 0.021 0.000 0.236 193 K C -1.302 175.083 176.600 -0.359 0.000 0.976 193 K CA -0.716 55.448 56.287 -0.204 0.000 0.985 193 K CB 1.314 33.760 32.500 -0.089 0.000 1.198 193 K HN 0.514 nan 8.250 nan 0.000 0.464 194 F N 2.864 122.491 119.950 -0.537 0.000 2.543 194 F HA 0.006 4.545 4.527 0.021 0.000 0.375 194 F C 0.706 176.403 175.800 -0.172 0.000 1.075 194 F CA 0.671 58.409 58.000 -0.437 0.000 1.225 194 F CB 0.303 39.076 39.000 -0.379 0.000 1.099 194 F HN 0.581 nan 8.300 nan 0.000 0.561 195 N N 3.224 121.368 118.700 -0.927 0.000 2.390 195 N HA 0.197 4.950 4.740 0.021 0.000 0.259 195 N C 0.270 175.381 175.510 -0.664 0.000 1.395 195 N CA -0.031 52.675 53.050 -0.572 0.000 0.852 195 N CB 0.113 38.431 38.487 -0.282 0.000 1.371 195 N HN 0.805 nan 8.380 nan 0.000 0.491 196 G N 0.515 108.517 108.800 -1.329 0.000 2.773 196 G HA2 0.454 4.426 3.960 0.021 0.000 0.186 196 G HA3 0.454 4.426 3.960 0.021 0.000 0.186 196 G C -0.947 173.861 174.900 -0.153 0.000 1.411 196 G CA -0.251 44.491 45.100 -0.597 0.000 1.054 196 G HN 0.101 nan 8.290 nan 0.000 0.579 197 L N 0.408 121.783 121.223 0.255 0.000 2.349 197 L HA 0.745 5.098 4.340 0.021 0.000 0.278 197 L C 0.107 177.322 176.870 0.575 0.000 0.996 197 L CA -0.514 54.556 54.840 0.384 0.000 0.825 197 L CB 1.485 43.681 42.059 0.229 0.000 1.243 197 L HN 0.568 nan 8.230 nan 0.000 0.412 198 G N 4.073 113.252 108.800 0.630 0.000 2.384 198 G HA2 0.413 4.385 3.960 0.021 0.000 0.316 198 G HA3 0.413 4.385 3.960 0.021 0.000 0.316 198 G C -1.995 173.174 174.900 0.450 0.000 1.160 198 G CA -0.275 45.155 45.100 0.551 0.000 0.936 198 G HN 0.583 nan 8.290 nan 0.000 0.455 199 W N 5.060 126.426 121.300 0.110 0.000 2.424 199 W HA 0.573 5.245 4.660 0.019 0.000 0.318 199 W C -1.703 174.708 176.519 -0.180 0.000 1.016 199 W CA -1.831 55.444 57.345 -0.118 0.000 1.268 199 W CB 1.546 30.959 29.460 -0.079 0.000 1.297 199 W HN 0.349 nan 8.180 nan 0.000 0.428 200 L N 6.567 127.819 121.223 0.048 0.000 2.295 200 L HA 0.627 4.979 4.340 0.021 0.000 0.285 200 L C -1.628 175.027 176.870 -0.358 0.000 1.035 200 L CA -0.176 54.571 54.840 -0.155 0.000 0.806 200 L CB 0.775 42.723 42.059 -0.185 0.000 1.214 200 L HN 0.183 nan 8.230 nan 0.000 0.426 201 F N 6.148 125.973 119.950 -0.208 0.000 2.427 201 F HA 0.532 5.075 4.527 0.027 0.000 0.348 201 F C -0.631 175.134 175.800 -0.060 0.000 1.125 201 F CA -0.550 57.355 58.000 -0.158 0.000 0.989 201 F CB 1.790 40.668 39.000 -0.203 0.000 1.165 201 F HN 0.321 nan 8.300 nan 0.000 0.442 202 L N 3.802 125.124 121.223 0.165 0.000 2.325 202 L HA 0.850 5.203 4.340 0.021 0.000 0.281 202 L C -0.345 176.686 176.870 0.270 0.000 1.004 202 L CA -0.332 54.656 54.840 0.246 0.000 0.823 202 L CB 1.460 43.722 42.059 0.338 0.000 1.236 202 L HN 0.562 nan 8.230 nan 0.000 0.415 203 G N 5.024 113.954 108.800 0.216 0.000 2.370 203 G HA2 0.622 4.594 3.960 0.021 0.000 0.317 203 G HA3 0.622 4.594 3.960 0.021 0.000 0.317 203 G C -1.160 173.836 174.900 0.160 0.000 1.162 203 G CA -0.141 45.072 45.100 0.189 0.000 0.922 203 G HN 0.969 nan 8.290 nan 0.000 0.454 204 V N 0.403 120.395 119.914 0.132 0.000 3.159 204 V HA 0.733 4.866 4.120 0.021 0.000 0.308 204 V C -2.097 174.036 176.094 0.065 0.000 1.190 204 V CA -2.015 60.343 62.300 0.097 0.000 1.037 204 V CB 2.385 34.252 31.823 0.074 0.000 1.060 204 V HN 0.435 nan 8.190 nan 0.000 0.437 205 P HA 0.031 nan 4.420 nan 0.000 0.217 205 P C 0.567 177.869 177.300 0.002 0.000 1.154 205 P CA 1.848 64.965 63.100 0.030 0.000 0.841 205 P CB 0.118 31.846 31.700 0.047 0.000 0.788 206 T N -4.971 109.584 114.554 0.002 0.000 2.916 206 T HA 0.423 4.785 4.350 0.021 0.000 0.292 206 T C 1.054 175.737 174.700 -0.029 0.000 1.064 206 T CA -0.512 61.580 62.100 -0.014 0.000 1.011 206 T CB 1.404 70.265 68.868 -0.012 0.000 1.152 206 T HN -0.237 nan 8.240 nan 0.000 0.510 207 S N 0.849 116.526 115.700 -0.038 0.000 2.419 207 S HA -0.085 4.398 4.470 0.021 0.000 0.233 207 S C 2.079 176.637 174.600 -0.071 0.000 1.016 207 S CA 1.330 59.493 58.200 -0.062 0.000 0.974 207 S CB -0.536 62.633 63.200 -0.051 0.000 0.786 207 S HN 0.945 nan 8.310 nan 0.000 0.492 208 S N 0.508 116.175 115.700 -0.054 0.000 2.607 208 S HA 0.155 4.638 4.470 0.021 0.000 0.224 208 S C 1.128 175.687 174.600 -0.067 0.000 0.969 208 S CA 0.162 58.325 58.200 -0.061 0.000 0.927 208 S CB -0.043 63.128 63.200 -0.049 0.000 0.772 208 S HN 0.262 nan 8.310 nan 0.000 0.533 209 S N 0.742 116.408 115.700 -0.055 0.000 2.578 209 S HA 0.367 4.850 4.470 0.021 0.000 0.231 209 S C -0.017 174.553 174.600 -0.050 0.000 0.994 209 S CA -0.478 57.696 58.200 -0.043 0.000 0.956 209 S CB -0.051 63.145 63.200 -0.006 0.000 0.870 209 S HN 0.320 nan 8.310 nan 0.000 0.494 210 L N 3.610 124.781 121.223 -0.086 0.000 2.451 210 L HA 0.229 4.582 4.340 0.021 0.000 0.272 210 L C -0.284 176.534 176.870 -0.086 0.000 1.258 210 L CA 0.204 54.977 54.840 -0.112 0.000 1.132 210 L CB -0.952 40.970 42.059 -0.228 0.000 1.361 210 L HN 0.268 nan 8.230 nan 0.000 0.438 211 L N 5.050 126.250 121.223 -0.039 0.000 2.513 211 L HA -0.021 4.332 4.340 0.021 0.000 0.272 211 L C 0.478 177.323 176.870 -0.041 0.000 1.187 211 L CA -0.275 54.453 54.840 -0.187 0.000 0.895 211 L CB -0.461 41.509 42.059 -0.147 0.000 1.147 211 L HN 0.576 nan 8.230 nan 0.000 0.483 212 Y N 0.663 120.935 120.300 -0.047 0.000 4.409 212 Y HA -0.341 4.218 4.550 0.016 0.000 0.228 212 Y C 1.750 177.453 175.900 -0.329 0.000 1.108 212 Y CA 1.069 59.017 58.100 -0.253 0.000 1.955 212 Y CB -1.911 36.281 38.460 -0.447 0.000 1.615 212 Y HN 0.642 nan 8.280 nan 0.000 0.665 213 K N 0.868 121.289 120.400 0.034 0.000 2.074 213 K HA -0.279 4.053 4.320 0.021 0.000 0.209 213 K C 1.463 178.143 176.600 0.134 0.000 1.048 213 K CA 2.305 58.687 56.287 0.158 0.000 0.926 213 K CB 0.050 32.554 32.500 0.007 0.000 0.713 213 K HN 0.499 nan 8.250 nan 0.000 0.444 214 E N 0.830 121.060 120.200 0.049 0.000 2.110 214 E HA -0.174 4.189 4.350 0.021 0.000 0.193 214 E C 1.785 178.436 176.600 0.086 0.000 0.988 214 E CA 1.475 57.915 56.400 0.066 0.000 0.804 214 E CB -0.148 29.574 29.700 0.037 0.000 0.745 214 E HN 0.471 nan 8.360 nan 0.000 0.458 215 E N -0.358 119.851 120.200 0.016 0.000 2.072 215 E HA -0.102 4.261 4.350 0.021 0.000 0.191 215 E C 1.541 178.170 176.600 0.048 0.000 0.985 215 E CA 0.816 57.245 56.400 0.049 0.000 0.801 215 E CB -0.162 29.520 29.700 -0.031 0.000 0.750 215 E HN 0.239 nan 8.360 nan 0.000 0.452 216 F N 0.283 120.379 119.950 0.243 0.000 2.293 216 F HA 0.000 4.538 4.527 0.017 0.000 0.300 216 F C 2.342 178.304 175.800 0.269 0.000 1.086 216 F CA 1.023 59.185 58.000 0.272 0.000 1.375 216 F CB -1.085 38.169 39.000 0.424 0.000 1.045 216 F HN 0.041 nan 8.300 nan 0.000 0.516 217 G N 0.034 109.048 108.800 0.357 0.000 2.402 217 G HA2 -0.212 3.761 3.960 0.021 0.000 0.216 217 G HA3 -0.212 3.761 3.960 0.021 0.000 0.216 217 G C 1.779 176.789 174.900 0.183 0.000 1.162 217 G CA 0.462 45.707 45.100 0.242 0.000 0.777 217 G HN 0.272 nan 8.290 nan 0.000 0.539 218 K N -0.451 120.062 120.400 0.187 0.000 2.148 218 K HA 0.140 4.473 4.320 0.021 0.000 0.204 218 K C 2.575 179.283 176.600 0.180 0.000 1.050 218 K CA 0.704 57.097 56.287 0.177 0.000 0.942 218 K CB -0.158 32.468 32.500 0.210 0.000 0.724 218 K HN 0.293 nan 8.250 nan 0.000 0.446 219 M N 0.518 120.189 119.600 0.118 0.000 2.132 219 M HA -0.146 4.346 4.480 0.021 0.000 0.263 219 M C 2.155 178.407 176.300 -0.080 0.000 1.065 219 M CA 1.339 56.553 55.300 -0.142 0.000 1.122 219 M CB -0.056 32.235 32.600 -0.515 0.000 1.365 219 M HN -0.134 nan 8.290 nan 0.000 0.411 220 K N 0.775 121.278 120.400 0.171 0.000 2.209 220 K HA -0.155 4.178 4.320 0.021 0.000 0.204 220 K C 1.634 178.248 176.600 0.024 0.000 1.048 220 K CA 1.407 57.780 56.287 0.142 0.000 0.940 220 K CB -0.123 32.437 32.500 0.100 0.000 0.729 220 K HN 0.348 nan 8.250 nan 0.000 0.451 221 E N 0.118 120.341 120.200 0.038 0.000 2.112 221 E HA -0.127 4.235 4.350 0.021 0.000 0.190 221 E C 1.500 178.104 176.600 0.006 0.000 0.979 221 E CA 0.777 57.190 56.400 0.022 0.000 0.814 221 E CB 0.104 29.828 29.700 0.040 0.000 0.762 221 E HN 0.416 nan 8.360 nan 0.000 0.460 222 R N -0.788 119.714 120.500 0.004 0.000 2.312 222 R HA 0.280 4.633 4.340 0.021 0.000 0.205 222 R C 0.431 176.721 176.300 -0.016 0.000 0.904 222 R CA 0.586 56.692 56.100 0.009 0.000 1.052 222 R CB 0.675 31.007 30.300 0.053 0.000 1.014 222 R HN -0.015 nan 8.270 nan 0.000 0.503 223 A N 2.373 125.135 122.820 -0.096 0.000 3.365 223 A HA 0.316 4.649 4.320 0.021 0.000 0.258 223 A C -2.063 175.453 177.584 -0.113 0.000 0.964 223 A CA -1.072 50.893 52.037 -0.120 0.000 0.988 223 A CB 0.852 19.654 19.000 -0.331 0.000 1.193 223 A HN 0.022 nan 8.150 nan 0.000 0.508 224 P HA -0.216 nan 4.420 nan 0.000 0.221 224 P C 0.704 177.958 177.300 -0.078 0.000 1.145 224 P CA 1.560 64.619 63.100 -0.068 0.000 0.795 224 P CB 0.248 31.918 31.700 -0.050 0.000 0.775 225 E N -1.676 118.496 120.200 -0.046 0.000 2.498 225 E HA 0.120 4.483 4.350 0.021 0.000 0.203 225 E C 0.895 177.496 176.600 0.000 0.000 1.013 225 E CA -0.197 56.178 56.400 -0.042 0.000 0.927 225 E CB -0.261 29.422 29.700 -0.030 0.000 1.012 225 E HN 0.230 nan 8.360 nan 0.000 0.482 226 N N 0.134 118.870 118.700 0.061 0.000 2.210 226 N HA 0.110 4.863 4.740 0.021 0.000 0.203 226 N C -1.026 174.703 175.510 0.365 0.000 1.175 226 N CA 0.021 53.213 53.050 0.236 0.000 0.894 226 N CB 0.932 39.668 38.487 0.416 0.000 1.041 226 N HN 0.064 nan 8.380 nan 0.000 0.506 227 F N 1.789 121.664 119.950 -0.125 0.000 2.547 227 F HA 0.481 5.014 4.527 0.011 0.000 0.316 227 F C -0.981 174.650 175.800 -0.281 0.000 1.121 227 F CA -0.842 57.035 58.000 -0.205 0.000 0.911 227 F CB 1.195 39.846 39.000 -0.582 0.000 1.179 227 F HN -0.335 nan 8.300 nan 0.000 0.443 228 R N 4.573 124.518 120.500 -0.925 0.000 2.628 228 R HA 0.815 5.168 4.340 0.021 0.000 0.288 228 R C -1.769 173.819 176.300 -1.187 0.000 0.980 228 R CA -1.116 54.342 56.100 -1.071 0.000 0.891 228 R CB 2.623 32.155 30.300 -1.279 0.000 1.188 228 R HN 0.446 nan 8.270 nan 0.000 0.450 229 V N 1.270 120.588 119.914 -0.992 0.000 2.789 229 V HA 0.473 4.606 4.120 0.021 0.000 0.311 229 V C -0.801 174.854 176.094 -0.731 0.000 1.073 229 V CA -0.924 60.856 62.300 -0.867 0.000 0.921 229 V CB 2.432 33.741 31.823 -0.857 0.000 1.009 229 V HN 0.722 nan 8.190 nan 0.000 0.426 230 D N 2.151 122.101 120.400 -0.751 0.000 2.788 230 D HA 0.438 5.091 4.640 0.021 0.000 0.247 230 D C -1.440 174.623 176.300 -0.395 0.000 1.236 230 D CA -0.144 53.547 54.000 -0.515 0.000 0.898 230 D CB 2.447 42.992 40.800 -0.427 0.000 1.401 230 D HN 0.511 nan 8.370 nan 0.000 0.549 231 Y N 0.253 120.564 120.300 0.019 0.000 2.419 231 Y HA 0.570 5.130 4.550 0.016 0.000 0.328 231 Y C 0.501 176.456 175.900 0.092 0.000 1.162 231 Y CA -1.060 57.076 58.100 0.061 0.000 1.174 231 Y CB 1.824 40.319 38.460 0.058 0.000 1.228 231 Y HN 0.372 nan 8.280 nan 0.000 0.473 232 A N 2.137 125.122 122.820 0.275 0.000 2.545 232 A HA 0.592 4.924 4.320 0.021 0.000 0.300 232 A C -1.524 176.126 177.584 0.109 0.000 1.252 232 A CA -0.572 51.568 52.037 0.171 0.000 0.753 232 A CB 0.064 19.169 19.000 0.174 0.000 1.144 232 A HN 0.512 nan 8.150 nan 0.000 0.457 233 V N 3.530 123.480 119.914 0.061 0.000 2.304 233 V HA 0.148 4.281 4.120 0.021 0.000 0.269 233 V C 1.595 177.649 176.094 -0.066 0.000 1.036 233 V CA 0.474 62.779 62.300 0.008 0.000 0.840 233 V CB 0.273 32.100 31.823 0.006 0.000 1.036 233 V HN 1.073 nan 8.190 nan 0.000 0.466 234 S N 4.797 120.414 115.700 -0.138 0.000 2.383 234 S HA -0.189 4.294 4.470 0.021 0.000 0.229 234 S C 1.628 176.090 174.600 -0.230 0.000 1.030 234 S CA 1.025 59.022 58.200 -0.337 0.000 1.002 234 S CB -0.270 62.571 63.200 -0.599 0.000 0.829 234 S HN 0.731 nan 8.310 nan 0.000 0.467 235 R N 0.797 121.228 120.500 -0.115 0.000 2.310 235 R HA 0.253 4.605 4.340 0.021 0.000 0.202 235 R C 1.461 177.730 176.300 -0.051 0.000 0.933 235 R CA 0.796 56.854 56.100 -0.069 0.000 1.054 235 R CB 0.018 30.300 30.300 -0.031 0.000 0.985 235 R HN 0.619 nan 8.270 nan 0.000 0.489 236 E N -0.426 119.743 120.200 -0.051 0.000 2.474 236 E HA 0.069 4.432 4.350 0.021 0.000 0.215 236 E C -0.060 176.524 176.600 -0.028 0.000 0.867 236 E CA 0.107 56.489 56.400 -0.031 0.000 1.135 236 E CB 0.817 30.505 29.700 -0.020 0.000 1.147 236 E HN 0.207 nan 8.360 nan 0.000 0.534 237 Q N 0.555 120.332 119.800 -0.039 0.000 2.351 237 Q HA 0.491 4.844 4.340 0.021 0.000 0.273 237 Q C -0.530 175.443 176.000 -0.044 0.000 1.077 237 Q CA -0.641 55.146 55.803 -0.026 0.000 0.843 237 Q CB 2.336 31.072 28.738 -0.002 0.000 1.367 237 Q HN -0.005 nan 8.270 nan 0.000 0.449 238 T N -1.787 112.752 114.554 -0.025 0.000 2.853 238 T HA 0.454 4.816 4.350 0.021 0.000 0.311 238 T C -0.768 173.925 174.700 -0.011 0.000 1.307 238 T CA -1.082 61.003 62.100 -0.026 0.000 1.019 238 T CB 1.177 70.032 68.868 -0.021 0.000 1.264 238 T HN 0.702 nan 8.240 nan 0.000 0.497 239 N N 0.742 119.437 118.700 -0.007 0.000 2.476 239 N HA 0.546 5.298 4.740 0.021 0.000 0.287 239 N C 1.694 177.200 175.510 -0.006 0.000 1.262 239 N CA -0.365 52.682 53.050 -0.005 0.000 0.980 239 N CB 0.054 38.539 38.487 -0.004 0.000 1.163 239 N HN 0.861 nan 8.380 nan 0.000 0.592 240 A N -0.446 122.369 122.820 -0.008 0.000 1.986 240 A HA -0.066 4.267 4.320 0.021 0.000 0.220 240 A C 2.000 179.582 177.584 -0.004 0.000 1.171 240 A CA 2.317 54.350 52.037 -0.007 0.000 0.640 240 A CB -1.489 17.506 19.000 -0.009 0.000 0.811 240 A HN 0.888 nan 8.150 nan 0.000 0.451 241 A N -1.994 120.824 122.820 -0.003 0.000 2.206 241 A HA 0.383 4.716 4.320 0.021 0.000 0.211 241 A C 1.866 179.451 177.584 0.003 0.000 1.158 241 A CA 1.277 53.314 52.037 0.000 0.000 0.761 241 A CB -0.958 18.043 19.000 0.002 0.000 0.801 241 A HN 1.971 nan 8.150 nan 0.000 0.473 242 G N -0.740 108.060 108.800 0.001 0.000 2.136 242 G HA2 -0.216 3.757 3.960 0.021 0.000 0.242 242 G HA3 -0.216 3.757 3.960 0.021 0.000 0.242 242 G C -0.200 174.701 174.900 0.003 0.000 0.989 242 G CA 0.282 45.383 45.100 0.001 0.000 0.682 242 G HN 0.635 nan 8.290 nan 0.000 0.522 243 E N 0.259 120.464 120.200 0.007 0.000 2.277 243 E HA 0.451 4.814 4.350 0.021 0.000 0.274 243 E C 0.684 177.279 176.600 -0.009 0.000 1.022 243 E CA -0.899 55.511 56.400 0.018 0.000 0.853 243 E CB 1.065 30.788 29.700 0.037 0.000 1.086 243 E HN 0.323 nan 8.360 nan 0.000 0.397 244 R N 1.280 121.763 120.500 -0.029 0.000 2.640 244 R HA -0.016 4.337 4.340 0.021 0.000 0.270 244 R C 0.189 176.368 176.300 -0.203 0.000 1.024 244 R CA -0.028 55.971 56.100 -0.168 0.000 1.085 244 R CB 0.210 30.320 30.300 -0.317 0.000 0.963 244 R HN 0.315 nan 8.270 nan 0.000 0.426 245 M N 4.358 123.825 119.600 -0.221 0.000 3.011 245 M HA 0.132 4.625 4.480 0.021 0.000 0.292 245 M C -1.443 174.764 176.300 -0.155 0.000 1.440 245 M CA 0.163 55.392 55.300 -0.118 0.000 1.552 245 M CB -0.355 32.219 32.600 -0.043 0.000 1.187 245 M HN 0.331 nan 8.290 nan 0.000 0.520 246 Y N 1.433 121.756 120.300 0.038 0.000 2.340 246 Y HA 0.226 4.790 4.550 0.023 0.000 0.327 246 Y C 1.498 177.424 175.900 0.042 0.000 1.321 246 Y CA -0.219 57.903 58.100 0.037 0.000 1.433 246 Y CB 0.414 38.884 38.460 0.017 0.000 1.373 246 Y HN 0.558 nan 8.280 nan 0.000 0.538 247 I N 0.856 121.566 120.570 0.233 0.000 2.208 247 I HA -0.344 3.839 4.170 0.021 0.000 0.245 247 I C 2.303 178.443 176.117 0.037 0.000 1.097 247 I CA 1.635 63.014 61.300 0.130 0.000 1.363 247 I CB -0.216 37.840 38.000 0.092 0.000 1.051 247 I HN 0.776 nan 8.210 nan 0.000 0.413 248 Q N -0.195 119.621 119.800 0.027 0.000 2.167 248 Q HA -0.172 4.181 4.340 0.021 0.000 0.202 248 Q C 1.813 177.803 176.000 -0.017 0.000 0.970 248 Q CA 2.137 57.914 55.803 -0.044 0.000 0.855 248 Q CB -1.199 27.516 28.738 -0.039 0.000 0.911 248 Q HN 0.432 nan 8.270 nan 0.000 0.438 249 T N 1.231 115.821 114.554 0.060 0.000 2.821 249 T HA -0.104 4.259 4.350 0.021 0.000 0.267 249 T C 1.805 176.537 174.700 0.052 0.000 1.046 249 T CA 1.529 63.663 62.100 0.056 0.000 1.139 249 T CB -0.136 68.784 68.868 0.088 0.000 0.871 249 T HN 0.263 nan 8.240 nan 0.000 0.454 250 R N 1.246 121.805 120.500 0.099 0.000 2.090 250 R HA 0.195 4.547 4.340 0.021 0.000 0.228 250 R C 2.264 178.705 176.300 0.236 0.000 1.110 250 R CA 1.330 57.543 56.100 0.189 0.000 0.973 250 R CB -0.651 29.829 30.300 0.302 0.000 0.869 250 R HN 0.368 nan 8.270 nan 0.000 0.440 251 M N -0.283 119.332 119.600 0.026 0.000 2.159 251 M HA -0.070 4.423 4.480 0.021 0.000 0.263 251 M C 2.168 178.449 176.300 -0.033 0.000 1.063 251 M CA 1.793 56.980 55.300 -0.188 0.000 1.110 251 M CB -0.300 31.992 32.600 -0.513 0.000 1.374 251 M HN 0.310 nan 8.290 nan 0.000 0.411 252 A N 0.326 123.118 122.820 -0.047 0.000 2.024 252 A HA -0.185 4.148 4.320 0.021 0.000 0.220 252 A C 1.831 179.386 177.584 -0.048 0.000 1.164 252 A CA 1.633 53.640 52.037 -0.050 0.000 0.643 252 A CB -0.697 18.276 19.000 -0.045 0.000 0.806 252 A HN 0.572 nan 8.150 nan 0.000 0.451 253 E N -1.870 118.278 120.200 -0.086 0.000 2.347 253 E HA -0.126 4.237 4.350 0.021 0.000 0.196 253 E C -0.107 176.260 176.600 -0.389 0.000 1.008 253 E CA 0.727 56.968 56.400 -0.264 0.000 0.852 253 E CB -0.105 29.352 29.700 -0.406 0.000 0.783 253 E HN 0.868 nan 8.360 nan 0.000 0.505 254 Y N -0.072 120.287 120.300 0.099 0.000 2.734 254 Y HA 0.204 4.765 4.550 0.019 0.000 0.278 254 Y C 1.287 177.226 175.900 0.065 0.000 1.108 254 Y CA -0.510 57.677 58.100 0.144 0.000 1.211 254 Y CB 0.303 38.907 38.460 0.241 0.000 1.182 254 Y HN -0.183 nan 8.280 nan 0.000 0.547 255 K N 1.111 121.574 120.400 0.105 0.000 2.520 255 K HA -0.166 4.166 4.320 0.021 0.000 0.197 255 K C 1.033 177.721 176.600 0.146 0.000 1.044 255 K CA 1.379 57.704 56.287 0.062 0.000 0.938 255 K CB 0.401 32.914 32.500 0.021 0.000 0.767 255 K HN 0.504 nan 8.250 nan 0.000 0.481 256 E N 0.479 120.794 120.200 0.192 0.000 2.041 256 E HA -0.111 4.252 4.350 0.021 0.000 0.202 256 E C 1.658 178.422 176.600 0.273 0.000 0.945 256 E CA 0.380 56.911 56.400 0.218 0.000 0.878 256 E CB -0.660 29.153 29.700 0.188 0.000 0.886 256 E HN 0.116 nan 8.360 nan 0.000 0.487 257 E N 1.720 122.111 120.200 0.319 0.000 2.108 257 E HA -0.182 4.181 4.350 0.021 0.000 0.203 257 E C 2.252 179.052 176.600 0.334 0.000 1.022 257 E CA 1.213 57.824 56.400 0.351 0.000 0.823 257 E CB -0.684 29.314 29.700 0.496 0.000 0.744 257 E HN 0.204 nan 8.360 nan 0.000 0.456 258 L N -0.922 120.458 121.223 0.262 0.000 2.283 258 L HA -0.235 4.118 4.340 0.021 0.000 0.217 258 L C 2.006 179.022 176.870 0.243 0.000 1.104 258 L CA 0.958 55.874 54.840 0.128 0.000 0.772 258 L CB -0.283 41.745 42.059 -0.051 0.000 0.899 258 L HN 0.375 nan 8.230 nan 0.000 0.439 259 W N 0.047 121.407 121.300 0.100 0.000 2.735 259 W HA 0.045 4.717 4.660 0.021 0.000 0.264 259 W C 2.283 178.870 176.519 0.114 0.000 1.233 259 W CA 0.348 57.756 57.345 0.104 0.000 1.408 259 W CB 0.110 29.610 29.460 0.067 0.000 1.038 259 W HN 0.017 nan 8.180 nan 0.000 0.603 260 E N 0.479 120.870 120.200 0.319 0.000 2.333 260 E HA -0.109 4.254 4.350 0.021 0.000 0.198 260 E C 1.921 178.644 176.600 0.205 0.000 1.007 260 E CA 1.247 57.756 56.400 0.181 0.000 0.845 260 E CB -0.303 29.492 29.700 0.157 0.000 0.766 260 E HN 0.280 nan 8.360 nan 0.000 0.507 261 L N -1.314 120.072 121.223 0.272 0.000 2.467 261 L HA 0.111 4.464 4.340 0.021 0.000 0.213 261 L C 1.814 178.850 176.870 0.278 0.000 1.053 261 L CA 0.015 55.008 54.840 0.256 0.000 0.847 261 L CB -0.139 42.090 42.059 0.284 0.000 1.075 261 L HN 0.107 nan 8.230 nan 0.000 0.479 262 L N 0.238 121.678 121.223 0.362 0.000 2.456 262 L HA -0.107 4.246 4.340 0.021 0.000 0.224 262 L C 2.104 179.268 176.870 0.490 0.000 1.148 262 L CA 1.615 56.703 54.840 0.413 0.000 0.825 262 L CB -0.455 41.861 42.059 0.429 0.000 0.937 262 L HN 0.110 nan 8.230 nan 0.000 0.450 263 K N -0.815 119.838 120.400 0.422 0.000 2.262 263 K HA 0.035 4.368 4.320 0.021 0.000 0.200 263 K C 0.625 177.347 176.600 0.204 0.000 1.049 263 K CA 0.135 56.608 56.287 0.309 0.000 0.979 263 K CB 0.190 32.754 32.500 0.107 0.000 0.773 263 K HN 0.261 nan 8.250 nan 0.000 0.474 264 K N 1.249 121.750 120.400 0.168 0.000 2.286 264 K HA -0.031 4.302 4.320 0.021 0.000 0.256 264 K C 0.271 176.919 176.600 0.081 0.000 0.999 264 K CA 0.009 56.364 56.287 0.114 0.000 0.908 264 K CB 0.410 32.978 32.500 0.113 0.000 0.981 264 K HN -0.054 nan 8.250 nan 0.000 0.500 265 D N 0.582 121.013 120.400 0.052 0.000 2.249 265 D HA -0.100 4.552 4.640 0.021 0.000 0.205 265 D C 0.859 177.127 176.300 -0.054 0.000 0.962 265 D CA 0.922 54.926 54.000 0.007 0.000 0.860 265 D CB -0.015 40.805 40.800 0.033 0.000 0.955 265 D HN 0.500 nan 8.370 nan 0.000 0.505 266 N N 0.225 118.938 118.700 0.021 0.000 2.320 266 N HA -0.022 4.731 4.740 0.021 0.000 0.237 266 N C -0.646 174.938 175.510 0.123 0.000 1.129 266 N CA -0.051 53.063 53.050 0.107 0.000 0.854 266 N CB -0.032 38.572 38.487 0.196 0.000 1.083 266 N HN -0.269 nan 8.380 nan 0.000 0.504 267 T N 1.351 115.866 114.554 -0.065 0.000 2.758 267 T HA 0.342 4.705 4.350 0.021 0.000 0.285 267 T C -1.220 173.404 174.700 -0.126 0.000 0.981 267 T CA -0.159 61.982 62.100 0.069 0.000 0.965 267 T CB 0.384 69.331 68.868 0.133 0.000 0.927 267 T HN 0.074 nan 8.240 nan 0.000 0.448 268 Y N 1.523 121.944 120.300 0.202 0.000 2.350 268 Y HA 0.552 5.115 4.550 0.021 0.000 0.338 268 Y C -0.130 175.845 175.900 0.126 0.000 0.961 268 Y CA -1.167 57.026 58.100 0.156 0.000 1.100 268 Y CB 1.329 39.939 38.460 0.250 0.000 1.179 268 Y HN 0.285 nan 8.280 nan 0.000 0.454 269 V N 4.406 124.349 119.914 0.047 0.000 2.398 269 V HA 0.385 4.517 4.120 0.021 0.000 0.286 269 V C -1.047 174.819 176.094 -0.380 0.000 1.026 269 V CA -1.081 61.127 62.300 -0.152 0.000 0.868 269 V CB 0.766 32.341 31.823 -0.414 0.000 0.982 269 V HN 0.580 nan 8.190 nan 0.000 0.443 270 Y N 4.167 124.369 120.300 -0.164 0.000 2.376 270 Y HA 0.692 5.255 4.550 0.022 0.000 0.340 270 Y C 0.070 175.926 175.900 -0.073 0.000 0.965 270 Y CA -0.654 57.423 58.100 -0.039 0.000 1.078 270 Y CB 2.075 40.676 38.460 0.234 0.000 1.193 270 Y HN 0.532 nan 8.280 nan 0.000 0.452 271 M N 4.399 124.057 119.600 0.096 0.000 2.326 271 M HA 0.665 5.158 4.480 0.021 0.000 0.306 271 M C -1.966 174.431 176.300 0.161 0.000 1.054 271 M CA -0.342 55.002 55.300 0.073 0.000 0.922 271 M CB 1.397 33.909 32.600 -0.147 0.000 1.632 271 M HN 0.875 nan 8.290 nan 0.000 0.436 272 C N 3.959 123.379 119.300 0.201 0.000 2.880 272 C HA 1.003 5.475 4.460 0.021 0.000 0.320 272 C C 0.062 175.046 174.990 -0.011 0.000 1.176 272 C CA 0.974 60.019 59.018 0.044 0.000 1.390 272 C CB 1.154 28.810 27.740 -0.141 0.000 1.846 272 C HN 1.166 nan 8.230 nan 0.000 0.478 273 G N 3.452 112.134 108.800 -0.196 0.000 2.288 273 G HA2 0.163 4.136 3.960 0.021 0.000 0.227 273 G HA3 0.163 4.136 3.960 0.021 0.000 0.227 273 G C -1.541 172.980 174.900 -0.633 0.000 1.339 273 G CA -0.625 44.275 45.100 -0.333 0.000 1.057 273 G HN 0.940 nan 8.290 nan 0.000 0.470 274 L N 1.451 122.458 121.223 -0.359 0.000 2.410 274 L HA 0.336 4.688 4.340 0.021 0.000 0.273 274 L C 1.127 177.868 176.870 -0.214 0.000 1.144 274 L CA -0.305 54.356 54.840 -0.299 0.000 0.863 274 L CB 0.841 42.821 42.059 -0.133 0.000 1.140 274 L HN 0.580 nan 8.230 nan 0.000 0.463 275 K N 2.563 122.847 120.400 -0.193 0.000 2.472 275 K HA 0.189 4.521 4.320 0.021 0.000 0.280 275 K C 0.968 177.523 176.600 -0.074 0.000 1.028 275 K CA 0.988 57.211 56.287 -0.106 0.000 1.045 275 K CB 0.272 32.735 32.500 -0.062 0.000 0.902 275 K HN 0.856 nan 8.250 nan 0.000 0.478 276 G N 3.730 112.497 108.800 -0.056 0.000 2.284 276 G HA2 -0.273 3.700 3.960 0.021 0.000 0.201 276 G HA3 -0.273 3.700 3.960 0.021 0.000 0.201 276 G C 0.663 175.532 174.900 -0.053 0.000 0.998 276 G CA 0.332 45.403 45.100 -0.049 0.000 0.651 276 G HN 0.719 nan 8.290 nan 0.000 0.489 277 M N 0.696 120.263 119.600 -0.055 0.000 2.394 277 M HA 0.192 4.685 4.480 0.021 0.000 0.264 277 M C 2.066 178.356 176.300 -0.018 0.000 1.073 277 M CA 2.168 57.441 55.300 -0.046 0.000 1.111 277 M CB -0.492 32.084 32.600 -0.040 0.000 1.401 277 M HN 0.279 nan 8.290 nan 0.000 0.448 278 E N 2.058 122.259 120.200 0.003 0.000 2.150 278 E HA -0.212 4.151 4.350 0.021 0.000 0.193 278 E C 1.799 178.437 176.600 0.063 0.000 0.985 278 E CA 1.444 57.877 56.400 0.055 0.000 0.814 278 E CB -0.550 29.190 29.700 0.067 0.000 0.752 278 E HN 0.764 nan 8.360 nan 0.000 0.466 279 K N 1.184 121.602 120.400 0.031 0.000 2.026 279 K HA -0.094 4.238 4.320 0.021 0.000 0.208 279 K C 2.308 178.927 176.600 0.030 0.000 1.048 279 K CA 1.651 57.965 56.287 0.044 0.000 0.929 279 K CB -0.569 31.942 32.500 0.019 0.000 0.713 279 K HN 0.194 nan 8.250 nan 0.000 0.439 280 G N 1.194 109.986 108.800 -0.014 0.000 2.432 280 G HA2 -0.199 3.774 3.960 0.021 0.000 0.219 280 G HA3 -0.199 3.774 3.960 0.021 0.000 0.219 280 G C 1.486 176.366 174.900 -0.033 0.000 1.135 280 G CA 0.882 45.961 45.100 -0.036 0.000 0.767 280 G HN 0.300 nan 8.290 nan 0.000 0.550 281 I N 0.546 121.109 120.570 -0.012 0.000 2.353 281 I HA -0.066 4.117 4.170 0.021 0.000 0.248 281 I C 2.179 178.278 176.117 -0.030 0.000 1.119 281 I CA 0.791 62.077 61.300 -0.023 0.000 1.417 281 I CB -0.116 37.906 38.000 0.035 0.000 1.078 281 I HN 0.011 nan 8.210 nan 0.000 0.421 282 D N 1.013 121.457 120.400 0.072 0.000 2.117 282 D HA -0.179 4.474 4.640 0.021 0.000 0.197 282 D C 1.759 178.049 176.300 -0.017 0.000 0.987 282 D CA 1.219 55.297 54.000 0.131 0.000 0.829 282 D CB -0.284 40.713 40.800 0.328 0.000 0.961 282 D HN 0.262 nan 8.370 nan 0.000 0.460 283 D N 0.525 120.929 120.400 0.008 0.000 2.133 283 D HA -0.146 4.507 4.640 0.021 0.000 0.195 283 D C 2.097 178.318 176.300 -0.133 0.000 0.997 283 D CA 0.593 54.569 54.000 -0.039 0.000 0.840 283 D CB -0.032 40.753 40.800 -0.026 0.000 0.947 283 D HN 0.223 nan 8.370 nan 0.000 0.452 284 I N 0.639 121.104 120.570 -0.175 0.000 2.439 284 I HA -0.144 4.039 4.170 0.021 0.000 0.251 284 I C 2.213 178.102 176.117 -0.380 0.000 1.139 284 I CA 0.660 61.826 61.300 -0.224 0.000 1.438 284 I CB -0.657 37.220 38.000 -0.205 0.000 1.085 284 I HN 0.050 nan 8.210 nan 0.000 0.427 285 M N -0.004 119.241 119.600 -0.592 0.000 2.288 285 M HA -0.034 4.459 4.480 0.021 0.000 0.266 285 M C 2.488 178.278 176.300 -0.851 0.000 1.072 285 M CA 0.972 55.618 55.300 -1.089 0.000 1.132 285 M CB -0.982 30.311 32.600 -2.178 0.000 1.386 285 M HN 0.027 nan 8.290 nan 0.000 0.432 286 V N 0.889 120.508 119.914 -0.491 0.000 2.407 286 V HA -0.238 3.895 4.120 0.021 0.000 0.248 286 V C 2.574 178.586 176.094 -0.136 0.000 1.055 286 V CA 2.075 64.275 62.300 -0.168 0.000 1.049 286 V CB -1.104 30.676 31.823 -0.072 0.000 0.662 286 V HN 0.583 nan 8.190 nan 0.000 0.455 287 S N -0.140 115.463 115.700 -0.162 0.000 2.423 287 S HA -0.063 4.420 4.470 0.021 0.000 0.231 287 S C 1.861 176.416 174.600 -0.075 0.000 1.014 287 S CA 1.267 59.409 58.200 -0.097 0.000 0.965 287 S CB -0.443 62.703 63.200 -0.089 0.000 0.785 287 S HN 0.547 nan 8.310 nan 0.000 0.495 288 L N 0.847 121.959 121.223 -0.185 0.000 2.162 288 L HA 0.179 4.532 4.340 0.021 0.000 0.205 288 L C 3.190 180.091 176.870 0.053 0.000 1.086 288 L CA 0.835 55.596 54.840 -0.132 0.000 0.778 288 L CB -1.026 40.672 42.059 -0.603 0.000 0.928 288 L HN 0.420 nan 8.230 nan 0.000 0.446 289 A N 0.738 123.517 122.820 -0.068 0.000 1.851 289 A HA -0.249 4.084 4.320 0.021 0.000 0.216 289 A C 2.099 179.807 177.584 0.207 0.000 1.195 289 A CA 1.854 54.006 52.037 0.191 0.000 0.622 289 A CB -0.640 18.512 19.000 0.254 0.000 0.831 289 A HN 0.431 nan 8.150 nan 0.000 0.444 290 E N -0.496 119.770 120.200 0.111 0.000 2.273 290 E HA -0.245 4.117 4.350 0.021 0.000 0.198 290 E C 1.963 178.614 176.600 0.085 0.000 1.002 290 E CA 1.287 57.733 56.400 0.076 0.000 0.828 290 E CB -0.157 29.562 29.700 0.031 0.000 0.747 290 E HN 0.703 nan 8.360 nan 0.000 0.491 291 K N 1.250 121.728 120.400 0.130 0.000 1.991 291 K HA -0.186 4.147 4.320 0.021 0.000 0.212 291 K C 0.464 177.105 176.600 0.069 0.000 1.049 291 K CA 1.946 58.301 56.287 0.112 0.000 0.932 291 K CB 0.069 32.678 32.500 0.182 0.000 0.717 291 K HN -0.037 nan 8.250 nan 0.000 0.441 292 D N -0.613 119.837 120.400 0.084 0.000 2.538 292 D HA 0.185 4.838 4.640 0.021 0.000 0.234 292 D C 0.155 176.464 176.300 0.016 0.000 1.191 292 D CA 0.658 54.656 54.000 -0.003 0.000 0.828 292 D CB 0.587 41.324 40.800 -0.105 0.000 0.981 292 D HN 0.534 nan 8.370 nan 0.000 0.490 293 G N 0.764 109.587 108.800 0.038 0.000 2.203 293 G HA2 -0.318 3.655 3.960 0.021 0.000 0.263 293 G HA3 -0.318 3.655 3.960 0.021 0.000 0.263 293 G C 0.267 175.193 174.900 0.043 0.000 1.012 293 G CA -0.091 45.027 45.100 0.030 0.000 0.749 293 G HN 0.437 nan 8.290 nan 0.000 0.512 294 I N 0.039 120.657 120.570 0.081 0.000 2.428 294 I HA 0.311 4.494 4.170 0.021 0.000 0.296 294 I C -0.219 175.978 176.117 0.132 0.000 0.985 294 I CA -0.780 60.578 61.300 0.097 0.000 1.260 294 I CB 1.502 39.574 38.000 0.119 0.000 1.389 294 I HN -0.032 nan 8.210 nan 0.000 0.484 295 D N 5.981 126.454 120.400 0.122 0.000 2.456 295 D HA 0.007 4.659 4.640 0.021 0.000 0.219 295 D C 0.792 177.219 176.300 0.212 0.000 1.126 295 D CA -0.330 53.746 54.000 0.126 0.000 0.890 295 D CB 0.526 41.367 40.800 0.068 0.000 1.025 295 D HN 0.569 nan 8.370 nan 0.000 0.511 296 W N 4.185 125.540 121.300 0.092 0.000 2.280 296 W HA -0.335 4.337 4.660 0.021 0.000 0.332 296 W C 0.574 177.211 176.519 0.195 0.000 1.300 296 W CA 0.947 58.375 57.345 0.138 0.000 1.274 296 W CB -0.347 29.185 29.460 0.120 0.000 1.141 296 W HN 0.349 nan 8.180 nan 0.000 0.474 297 F N 1.236 121.052 119.950 -0.224 0.000 2.605 297 F HA -0.152 4.388 4.527 0.021 0.000 0.296 297 F C 1.921 177.528 175.800 -0.321 0.000 1.146 297 F CA 1.889 59.680 58.000 -0.348 0.000 1.478 297 F CB -1.202 37.726 39.000 -0.119 0.000 1.107 297 F HN 0.038 nan 8.300 nan 0.000 0.600 298 D N -2.304 118.053 120.400 -0.072 0.000 2.525 298 D HA -0.119 4.534 4.640 0.021 0.000 0.248 298 D C 1.959 178.184 176.300 -0.125 0.000 1.000 298 D CA 0.315 54.272 54.000 -0.071 0.000 0.923 298 D CB -0.293 40.517 40.800 0.017 0.000 1.101 298 D HN 0.102 nan 8.370 nan 0.000 0.493 299 Y N 1.414 121.554 120.300 -0.266 0.000 2.509 299 Y HA 0.123 4.686 4.550 0.021 0.000 0.293 299 Y C 1.806 177.371 175.900 -0.557 0.000 1.133 299 Y CA 1.180 59.115 58.100 -0.275 0.000 1.283 299 Y CB 0.007 38.412 38.460 -0.092 0.000 1.001 299 Y HN -0.121 nan 8.280 nan 0.000 0.555 300 K N 0.253 120.033 120.400 -1.033 0.000 2.228 300 K HA -0.081 4.251 4.320 0.021 0.000 0.202 300 K C 1.785 177.888 176.600 -0.829 0.000 1.051 300 K CA 0.870 56.317 56.287 -1.400 0.000 0.960 300 K CB 0.059 31.419 32.500 -1.900 0.000 0.743 300 K HN 0.226 nan 8.250 nan 0.000 0.458 301 K N 0.304 120.368 120.400 -0.560 0.000 2.288 301 K HA -0.103 4.230 4.320 0.021 0.000 0.201 301 K C 2.088 178.527 176.600 -0.268 0.000 1.048 301 K CA 1.091 57.173 56.287 -0.342 0.000 0.956 301 K CB 0.129 32.491 32.500 -0.230 0.000 0.746 301 K HN 0.256 nan 8.250 nan 0.000 0.461 302 Q N 0.514 120.130 119.800 -0.306 0.000 2.062 302 Q HA -0.021 4.332 4.340 0.021 0.000 0.196 302 Q C 2.152 178.001 176.000 -0.252 0.000 0.967 302 Q CA 0.901 56.571 55.803 -0.222 0.000 0.832 302 Q CB -0.033 28.606 28.738 -0.164 0.000 0.899 302 Q HN 0.259 nan 8.270 nan 0.000 0.442 303 L N 0.930 121.907 121.223 -0.410 0.000 2.083 303 L HA -0.197 4.156 4.340 0.021 0.000 0.209 303 L C 2.541 179.336 176.870 -0.126 0.000 1.083 303 L CA 1.201 55.866 54.840 -0.291 0.000 0.752 303 L CB -0.396 41.441 42.059 -0.370 0.000 0.899 303 L HN 0.158 nan 8.230 nan 0.000 0.433 304 K N 0.320 120.624 120.400 -0.160 0.000 2.147 304 K HA -0.152 4.180 4.320 0.021 0.000 0.205 304 K C 2.245 178.819 176.600 -0.042 0.000 1.049 304 K CA 1.207 57.461 56.287 -0.054 0.000 0.936 304 K CB 0.094 32.526 32.500 -0.113 0.000 0.722 304 K HN 0.238 nan 8.250 nan 0.000 0.446 305 R N -1.109 119.348 120.500 -0.072 0.000 2.161 305 R HA 0.008 4.361 4.340 0.021 0.000 0.213 305 R C 1.841 178.131 176.300 -0.017 0.000 1.055 305 R CA 0.956 57.032 56.100 -0.041 0.000 0.996 305 R CB 0.119 30.389 30.300 -0.050 0.000 0.901 305 R HN 0.177 nan 8.270 nan 0.000 0.456 306 G N 0.371 109.153 108.800 -0.029 0.000 3.314 306 G HA2 -0.037 3.936 3.960 0.021 0.000 0.238 306 G HA3 -0.037 3.936 3.960 0.021 0.000 0.238 306 G C -0.324 174.599 174.900 0.039 0.000 1.184 306 G CA -0.252 44.846 45.100 -0.004 0.000 0.806 306 G HN 0.193 nan 8.290 nan 0.000 0.536 307 D N -0.502 119.928 120.400 0.050 0.000 2.983 307 D HA -0.183 4.470 4.640 0.021 0.000 0.225 307 D C 1.187 177.567 176.300 0.133 0.000 1.174 307 D CA 1.116 55.174 54.000 0.097 0.000 0.831 307 D CB -0.735 40.159 40.800 0.156 0.000 1.104 307 D HN 0.560 nan 8.370 nan 0.000 0.421 308 Q N -1.068 118.760 119.800 0.046 0.000 2.282 308 Q HA 0.095 4.448 4.340 0.021 0.000 0.206 308 Q C 0.508 176.551 176.000 0.071 0.000 0.878 308 Q CA 0.132 55.932 55.803 -0.005 0.000 0.944 308 Q CB 1.012 29.654 28.738 -0.160 0.000 1.100 308 Q HN 0.389 nan 8.270 nan 0.000 0.509 309 W N 2.045 123.245 121.300 -0.167 0.000 2.604 309 W HA 0.345 5.019 4.660 0.024 0.000 0.302 309 W C -1.810 174.609 176.519 -0.167 0.000 1.013 309 W CA -0.527 56.717 57.345 -0.167 0.000 1.338 309 W CB 0.848 30.200 29.460 -0.180 0.000 1.233 309 W HN -0.042 nan 8.180 nan 0.000 0.390 310 N N 4.381 122.879 118.700 -0.336 0.000 2.417 310 N HA 0.436 5.189 4.740 0.021 0.000 0.274 310 N C -0.998 174.418 175.510 -0.156 0.000 0.987 310 N CA -0.347 52.574 53.050 -0.215 0.000 0.912 310 N CB 2.865 41.144 38.487 -0.346 0.000 1.177 310 N HN -0.014 nan 8.380 nan 0.000 0.490 311 V N 1.405 121.299 119.914 -0.033 0.000 2.604 311 V HA 0.398 4.531 4.120 0.021 0.000 0.305 311 V C -0.164 175.956 176.094 0.044 0.000 1.043 311 V CA -0.659 61.640 62.300 -0.002 0.000 0.888 311 V CB 2.004 33.845 31.823 0.030 0.000 0.995 311 V HN 0.668 nan 8.190 nan 0.000 0.429 312 E N 3.117 123.348 120.200 0.052 0.000 2.768 312 E HA 0.526 4.889 4.350 0.021 0.000 0.290 312 E C -1.098 175.550 176.600 0.080 0.000 1.100 312 E CA -0.315 56.132 56.400 0.078 0.000 0.768 312 E CB 1.458 31.208 29.700 0.083 0.000 1.501 312 E HN 0.665 nan 8.360 nan 0.000 0.384 313 V N 1.129 121.071 119.914 0.046 0.000 2.881 313 V HA 0.896 5.029 4.120 0.021 0.000 0.316 313 V C -0.675 175.430 176.094 0.019 0.000 1.070 313 V CA -0.609 61.641 62.300 -0.083 0.000 0.976 313 V CB 0.894 32.657 31.823 -0.100 0.000 1.038 313 V HN 0.534 nan 8.190 nan 0.000 0.446 314 Y N 0.000 120.288 120.300 -0.020 0.000 2.660 314 Y HA 0.000 4.562 4.550 0.020 0.000 0.201 314 Y CA 0.000 58.082 58.100 -0.031 0.000 1.940 314 Y CB 0.000 38.428 38.460 -0.052 0.000 1.050 314 Y HN 0.000 nan 8.280 nan 0.000 0.758