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 1gqh_1_C DATA FIRST_RESID 3 DATA SEQUENCE SSLIVEDAPD HVRPYVIRHY SHARAVTVDT QLYRFYVTGP SSGYAFTLMG DATA SEQUENCE TNAPHSDALG VLPHIHQKHY ENFYCNKGSF QLWAQSGNET QQTRVLSSGD DATA SEQUENCE YGSVPRNVTH TFQIQDPDTE MTGVIVPGGF EDLFYYLGTN ATDTTHTPYI DATA SEQUENCE PSXXXXXXXX XXXXXXXSTL QSFDVYAELS FTPRTDTVNG TAPANTVWHT DATA SEQUENCE GANALASTAG DPYFIANGWG PKYLNSQYGY QIVAPFVTAT QAQDTNYTLS DATA SEQUENCE TISMSTTPST VTVPTWSFPG ACAFQVQEGR VVVQIGDYAA TELGSGDVAF DATA SEQUENCE IPGGVEFKYY SEAYFSKVLF VSSGSDGLDQ NLVNGGEEWS SVSFPADW 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.674 174.600 0.124 0.000 1.055 3 S CA 0.000 58.256 58.200 0.094 0.000 1.107 3 S CB 0.000 63.268 63.200 0.114 0.000 0.593 4 S N 0.622 116.434 115.700 0.185 0.000 2.575 4 S HA 0.554 5.024 4.470 0.000 0.000 0.278 4 S C 0.119 174.876 174.600 0.261 0.000 1.139 4 S CA -0.550 57.768 58.200 0.197 0.000 0.954 4 S CB 1.472 64.746 63.200 0.123 0.000 1.054 4 S HN 0.410 nan 8.310 nan 0.000 0.483 5 L N 5.370 126.775 121.223 0.303 0.000 2.081 5 L HA 0.184 4.524 4.340 0.000 0.000 0.212 5 L C 0.489 177.389 176.870 0.051 0.000 1.080 5 L CA 1.878 56.763 54.840 0.075 0.000 0.754 5 L CB -0.495 41.600 42.059 0.060 0.000 0.893 5 L HN 0.737 nan 8.230 nan 0.000 0.433 6 I N 0.133 120.755 120.570 0.087 0.000 2.441 6 I HA 0.215 4.385 4.170 0.000 0.000 0.287 6 I C -0.195 175.973 176.117 0.085 0.000 1.049 6 I CA -0.412 60.937 61.300 0.082 0.000 1.381 6 I CB 0.942 38.984 38.000 0.069 0.000 1.409 6 I HN -0.080 nan 8.210 nan 0.000 0.523 7 V N 2.413 122.382 119.914 0.091 0.000 3.001 7 V HA 0.525 4.645 4.120 0.000 0.000 0.314 7 V C 0.088 176.232 176.094 0.083 0.000 1.099 7 V CA -0.630 61.701 62.300 0.052 0.000 0.989 7 V CB 2.034 33.826 31.823 -0.052 0.000 1.040 7 V HN 0.739 nan 8.190 nan 0.000 0.434 8 E N 0.687 120.934 120.200 0.079 0.000 2.364 8 E HA 0.197 4.547 4.350 0.000 0.000 0.196 8 E C 0.167 176.857 176.600 0.150 0.000 0.990 8 E CA 0.756 57.238 56.400 0.137 0.000 0.886 8 E CB 0.342 30.123 29.700 0.134 0.000 0.866 8 E HN 0.910 nan 8.360 nan 0.000 0.493 9 D N -0.344 120.101 120.400 0.075 0.000 2.547 9 D HA 0.414 5.054 4.640 0.000 0.000 0.231 9 D C -0.915 175.336 176.300 -0.083 0.000 1.099 9 D CA -0.607 53.428 54.000 0.059 0.000 0.901 9 D CB 1.707 42.554 40.800 0.079 0.000 1.478 9 D HN 0.140 nan 8.370 nan 0.000 0.471 10 A N 1.831 124.590 122.820 -0.102 0.000 2.511 10 A HA 0.369 4.689 4.320 0.000 0.000 0.242 10 A C -2.181 175.175 177.584 -0.380 0.000 1.069 10 A CA -0.529 51.296 52.037 -0.352 0.000 0.763 10 A CB -0.407 18.493 19.000 -0.166 0.000 1.001 10 A HN 0.249 nan 8.150 nan 0.000 0.498 11 P HA 0.102 nan 4.420 nan 0.000 0.271 11 P C -0.160 177.000 177.300 -0.233 0.000 1.233 11 P CA -0.035 62.843 63.100 -0.371 0.000 0.789 11 P CB 0.457 31.824 31.700 -0.555 0.000 0.951 12 D N -0.582 119.806 120.400 -0.019 0.000 2.336 12 D HA -0.005 4.635 4.640 0.000 0.000 0.228 12 D C 0.304 176.679 176.300 0.126 0.000 1.120 12 D CA 0.238 54.261 54.000 0.037 0.000 0.839 12 D CB -0.600 40.235 40.800 0.057 0.000 0.932 12 D HN 0.516 nan 8.370 nan 0.000 0.509 13 H N -3.065 115.938 119.070 -0.111 0.000 3.003 13 H HA 0.326 4.882 4.556 0.000 0.000 0.327 13 H C -1.380 173.902 175.328 -0.077 0.000 1.353 13 H CA -1.017 54.984 56.048 -0.078 0.000 1.142 13 H CB 0.294 30.042 29.762 -0.023 0.000 1.864 13 H HN -0.223 nan 8.280 nan 0.000 0.529 14 V N 2.578 122.437 119.914 -0.091 0.000 2.529 14 V HA 0.297 4.417 4.120 0.000 0.000 0.292 14 V C 0.474 176.565 176.094 -0.005 0.000 1.028 14 V CA 0.551 62.825 62.300 -0.042 0.000 1.074 14 V CB -0.255 31.617 31.823 0.083 0.000 0.958 14 V HN 0.883 nan 8.190 nan 0.000 0.481 15 R N 4.121 124.662 120.500 0.068 0.000 2.739 15 R HA 0.498 4.838 4.340 0.000 0.000 0.266 15 R C -3.404 173.036 176.300 0.233 0.000 1.044 15 R CA -1.800 54.372 56.100 0.121 0.000 0.885 15 R CB 1.038 31.347 30.300 0.015 0.000 1.260 15 R HN 0.303 nan 8.270 nan 0.000 0.477 16 P HA 0.110 nan 4.420 nan 0.000 0.268 16 P C -1.549 175.682 177.300 -0.115 0.000 1.204 16 P CA 0.114 63.162 63.100 -0.086 0.000 0.768 16 P CB 0.102 31.637 31.700 -0.275 0.000 0.842 17 Y N -0.110 120.083 120.300 -0.177 0.000 2.677 17 Y HA 0.696 5.246 4.550 0.000 0.000 0.334 17 Y C -1.990 173.822 175.900 -0.147 0.000 1.196 17 Y CA -1.419 56.566 58.100 -0.193 0.000 1.059 17 Y CB 0.572 38.958 38.460 -0.124 0.000 1.315 17 Y HN 0.083 nan 8.280 nan 0.000 0.455 18 V N 3.754 123.678 119.914 0.016 0.000 2.604 18 V HA 0.558 4.678 4.120 0.000 0.000 0.305 18 V C -0.872 175.301 176.094 0.131 0.000 1.043 18 V CA -0.784 61.479 62.300 -0.061 0.000 0.888 18 V CB 1.866 33.636 31.823 -0.089 0.000 0.995 18 V HN 0.820 nan 8.190 nan 0.000 0.429 19 I N 4.689 125.317 120.570 0.098 0.000 2.466 19 I HA 0.566 4.736 4.170 0.000 0.000 0.289 19 I C -0.020 176.113 176.117 0.028 0.000 1.026 19 I CA -0.630 60.764 61.300 0.156 0.000 1.078 19 I CB 1.175 39.369 38.000 0.324 0.000 1.249 19 I HN 0.539 nan 8.210 nan 0.000 0.429 20 R N 5.217 125.754 120.500 0.063 0.000 2.641 20 R HA 0.150 4.490 4.340 0.000 0.000 0.269 20 R C -0.089 176.246 176.300 0.059 0.000 1.074 20 R CA -0.330 55.789 56.100 0.033 0.000 1.133 20 R CB 0.238 30.576 30.300 0.064 0.000 1.029 20 R HN 0.701 nan 8.270 nan 0.000 0.488 21 H N 1.973 120.943 119.070 -0.166 0.000 3.034 21 H HA -0.139 4.417 4.556 0.000 0.000 0.324 21 H C -0.024 175.267 175.328 -0.062 0.000 1.015 21 H CA 0.499 56.362 56.048 -0.309 0.000 1.429 21 H CB 0.167 29.673 29.762 -0.427 0.000 1.429 21 H HN 0.500 nan 8.280 nan 0.000 0.585 22 Y N 0.409 120.854 120.300 0.242 0.000 4.841 22 Y HA -0.313 4.237 4.550 0.000 0.000 0.242 22 Y C 0.925 177.001 175.900 0.295 0.000 1.002 22 Y CA 0.510 58.700 58.100 0.150 0.000 2.011 22 Y CB -2.322 36.122 38.460 -0.026 0.000 1.554 22 Y HN 0.418 nan 8.280 nan 0.000 0.618 23 S N 0.326 116.299 115.700 0.456 0.000 2.580 23 S HA -0.039 4.431 4.470 0.000 0.000 0.266 23 S C 1.547 176.341 174.600 0.324 0.000 1.354 23 S CA 0.061 58.527 58.200 0.444 0.000 1.008 23 S CB 0.527 63.931 63.200 0.340 0.000 0.898 23 S HN 0.599 nan 8.310 nan 0.000 0.555 24 H N 1.976 121.149 119.070 0.172 0.000 2.289 24 H HA -0.219 4.337 4.556 0.000 0.000 0.294 24 H C 1.309 176.646 175.328 0.016 0.000 1.095 24 H CA 1.810 57.856 56.048 -0.003 0.000 1.256 24 H CB -0.559 29.186 29.762 -0.029 0.000 1.359 24 H HN 0.889 nan 8.280 nan 0.000 0.487 25 A N 0.561 123.430 122.820 0.082 0.000 2.560 25 A HA -0.265 4.055 4.320 0.000 0.000 0.299 25 A C 1.001 178.575 177.584 -0.016 0.000 1.484 25 A CA 1.637 53.677 52.037 0.005 0.000 0.749 25 A CB -2.447 16.459 19.000 -0.157 0.000 1.072 25 A HN 0.831 nan 8.150 nan 0.000 0.426 26 R N -3.519 117.025 120.500 0.074 0.000 3.627 26 R HA -0.217 4.123 4.340 0.000 0.000 0.281 26 R C 0.591 176.920 176.300 0.049 0.000 1.140 26 R CA 1.010 57.182 56.100 0.121 0.000 0.761 26 R CB -2.141 28.282 30.300 0.205 0.000 1.181 26 R HN 2.253 nan 8.270 nan 0.000 0.472 27 A N 0.328 122.894 122.820 -0.423 0.000 2.561 27 A HA 0.323 4.643 4.320 0.000 0.000 0.234 27 A C 0.603 178.186 177.584 -0.002 0.000 1.055 27 A CA 0.575 52.453 52.037 -0.266 0.000 0.756 27 A CB 0.332 19.051 19.000 -0.468 0.000 0.986 27 A HN 0.634 nan 8.150 nan 0.000 0.505 28 V N 0.017 119.999 119.914 0.113 0.000 3.007 28 V HA 0.918 5.038 4.120 0.000 0.000 0.311 28 V C -0.206 175.986 176.094 0.163 0.000 1.120 28 V CA -0.083 62.313 62.300 0.161 0.000 0.980 28 V CB 1.723 33.702 31.823 0.259 0.000 1.033 28 V HN 1.349 nan 8.190 nan 0.000 0.429 29 T N 0.000 114.635 114.554 0.135 0.000 2.855 29 T HA 0.792 5.142 4.350 0.000 0.000 0.281 29 T C -0.636 174.160 174.700 0.159 0.000 1.007 29 T CA -0.724 61.465 62.100 0.148 0.000 1.009 29 T CB 1.546 70.463 68.868 0.083 0.000 0.983 29 T HN 1.034 nan 8.240 nan 0.000 0.455 30 V N 4.073 124.122 119.914 0.225 0.000 2.325 30 V HA 0.341 4.461 4.120 0.000 0.000 0.280 30 V C 0.189 176.360 176.094 0.128 0.000 1.016 30 V CA -0.342 62.060 62.300 0.170 0.000 0.818 30 V CB 0.026 32.003 31.823 0.257 0.000 1.019 30 V HN 1.140 nan 8.190 nan 0.000 0.434 31 D N 3.059 123.497 120.400 0.063 0.000 3.845 31 D HA -0.287 4.353 4.640 0.000 0.000 0.144 31 D C 1.685 178.002 176.300 0.029 0.000 0.889 31 D CA 2.300 56.321 54.000 0.036 0.000 1.096 31 D CB -0.713 40.103 40.800 0.026 0.000 0.515 31 D HN 0.754 nan 8.370 nan 0.000 0.525 32 T N -1.269 113.285 114.554 0.001 0.000 3.088 32 T HA 0.045 4.395 4.350 0.000 0.000 0.259 32 T C 0.949 175.593 174.700 -0.093 0.000 1.122 32 T CA 0.622 62.694 62.100 -0.047 0.000 1.095 32 T CB 0.018 68.827 68.868 -0.098 0.000 0.930 32 T HN 0.338 nan 8.240 nan 0.000 0.508 33 Q N 0.910 120.684 119.800 -0.044 0.000 2.293 33 Q HA 0.607 4.948 4.340 0.000 0.000 0.251 33 Q C -0.992 174.957 176.000 -0.084 0.000 0.930 33 Q CA -0.415 55.317 55.803 -0.118 0.000 0.893 33 Q CB 1.757 30.454 28.738 -0.068 0.000 1.215 33 Q HN 0.371 nan 8.270 nan 0.000 0.425 34 L N 2.881 123.987 121.223 -0.195 0.000 2.333 34 L HA 0.450 4.790 4.340 0.000 0.000 0.280 34 L C -1.684 174.986 176.870 -0.334 0.000 1.004 34 L CA -0.771 53.997 54.840 -0.119 0.000 0.820 34 L CB 0.817 42.860 42.059 -0.026 0.000 1.247 34 L HN 0.613 nan 8.230 nan 0.000 0.416 35 Y N 4.261 124.397 120.300 -0.274 0.000 2.341 35 Y HA 0.561 5.111 4.550 0.000 0.000 0.337 35 Y C -0.085 175.305 175.900 -0.849 0.000 1.014 35 Y CA -0.562 57.186 58.100 -0.586 0.000 1.111 35 Y CB 1.578 39.629 38.460 -0.681 0.000 1.194 35 Y HN 0.427 nan 8.280 nan 0.000 0.462 36 R N 2.989 122.958 120.500 -0.886 0.000 2.599 36 R HA 0.506 4.846 4.340 0.000 0.000 0.295 36 R C -1.776 173.775 176.300 -1.248 0.000 0.963 36 R CA -0.862 54.647 56.100 -0.985 0.000 0.883 36 R CB 1.430 31.224 30.300 -0.843 0.000 1.171 36 R HN 0.490 nan 8.270 nan 0.000 0.450 37 F N 3.034 122.776 119.950 -0.347 0.000 2.310 37 F HA 0.287 4.814 4.527 0.000 0.000 0.365 37 F C 0.353 176.070 175.800 -0.138 0.000 1.080 37 F CA -0.685 57.202 58.000 -0.188 0.000 1.187 37 F CB 0.353 39.334 39.000 -0.032 0.000 1.465 37 F HN 0.564 nan 8.300 nan 0.000 0.496 38 Y N 0.640 121.006 120.300 0.110 0.000 2.314 38 Y HA 0.078 4.628 4.550 0.000 0.000 0.293 38 Y C 0.898 176.892 175.900 0.156 0.000 1.129 38 Y CA 0.249 58.416 58.100 0.112 0.000 1.201 38 Y CB -0.066 38.428 38.460 0.056 0.000 0.999 38 Y HN 0.095 nan 8.280 nan 0.000 0.541 39 V N 0.585 120.660 119.914 0.267 0.000 2.577 39 V HA 0.430 4.550 4.120 0.000 0.000 0.303 39 V C -0.089 176.045 176.094 0.066 0.000 1.042 39 V CA -0.786 61.593 62.300 0.132 0.000 0.872 39 V CB 1.684 33.605 31.823 0.163 0.000 0.998 39 V HN 0.193 nan 8.190 nan 0.000 0.423 40 T N 0.887 115.400 114.554 -0.069 0.000 2.905 40 T HA 0.613 4.963 4.350 0.000 0.000 0.283 40 T C 1.335 175.913 174.700 -0.203 0.000 1.031 40 T CA 0.079 62.135 62.100 -0.074 0.000 1.002 40 T CB 1.693 70.531 68.868 -0.051 0.000 1.200 40 T HN 0.725 nan 8.240 nan 0.000 0.560 41 G N 0.855 109.566 108.800 -0.149 0.000 2.514 41 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 41 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 41 G C -0.957 173.496 174.900 -0.746 0.000 1.198 41 G CA 0.951 45.893 45.100 -0.262 0.000 0.780 41 G HN 0.634 nan 8.290 nan 0.000 0.565 42 P HA -0.091 nan 4.420 nan 0.000 0.215 42 P C 2.371 179.429 177.300 -0.403 0.000 1.153 42 P CA 2.229 65.079 63.100 -0.417 0.000 0.853 42 P CB -0.172 31.457 31.700 -0.119 0.000 0.788 43 S N -1.134 114.331 115.700 -0.391 0.000 2.453 43 S HA -0.058 4.412 4.470 0.000 0.000 0.231 43 S C 1.768 175.958 174.600 -0.684 0.000 1.005 43 S CA 1.228 59.140 58.200 -0.479 0.000 0.949 43 S CB -1.193 61.732 63.200 -0.459 0.000 0.774 43 S HN 0.216 nan 8.310 nan 0.000 0.510 44 S N -0.368 114.938 115.700 -0.657 0.000 2.578 44 S HA 0.511 4.981 4.470 0.000 0.000 0.231 44 S C 1.296 175.670 174.600 -0.376 0.000 0.994 44 S CA 0.305 58.129 58.200 -0.626 0.000 0.956 44 S CB -0.261 62.451 63.200 -0.813 0.000 0.870 44 S HN 1.467 nan 8.310 nan 0.000 0.494 45 G N 1.098 109.618 108.800 -0.466 0.000 2.221 45 G HA2 -0.322 3.638 3.960 0.000 0.000 0.265 45 G HA3 -0.322 3.638 3.960 0.000 0.000 0.265 45 G C 0.281 175.035 174.900 -0.245 0.000 1.041 45 G CA 0.133 45.032 45.100 -0.336 0.000 0.807 45 G HN 0.888 nan 8.290 nan 0.000 0.502 46 Y N -4.610 115.637 120.300 -0.088 0.000 4.907 46 Y HA -0.310 4.240 4.550 0.000 0.000 0.246 46 Y C 2.261 178.119 175.900 -0.070 0.000 0.968 46 Y CA 1.335 59.402 58.100 -0.055 0.000 1.961 46 Y CB -1.879 36.578 38.460 -0.006 0.000 1.487 46 Y HN 1.147 nan 8.280 nan 0.000 0.575 47 A N 0.058 122.791 122.820 -0.144 0.000 1.898 47 A HA 0.327 4.647 4.320 0.000 0.000 0.216 47 A C 0.527 178.092 177.584 -0.033 0.000 1.181 47 A CA 2.028 53.992 52.037 -0.123 0.000 0.620 47 A CB -0.237 18.610 19.000 -0.256 0.000 0.819 47 A HN 0.793 nan 8.150 nan 0.000 0.442 48 F N -5.126 114.819 119.950 -0.009 0.000 2.807 48 F HA 0.594 5.121 4.527 0.000 0.000 0.316 48 F C -0.943 174.843 175.800 -0.024 0.000 1.162 48 F CA -1.060 56.910 58.000 -0.050 0.000 0.910 48 F CB 0.594 39.514 39.000 -0.132 0.000 1.314 48 F HN -0.282 nan 8.300 nan 0.000 0.454 49 T N 2.505 117.221 114.554 0.270 0.000 2.829 49 T HA 0.660 5.010 4.350 0.000 0.000 0.280 49 T C -1.423 173.415 174.700 0.230 0.000 0.999 49 T CA -0.480 61.747 62.100 0.211 0.000 0.983 49 T CB 1.573 70.553 68.868 0.188 0.000 0.968 49 T HN 0.827 nan 8.240 nan 0.000 0.446 50 L N 5.748 127.110 121.223 0.232 0.000 2.342 50 L HA 0.693 5.033 4.340 0.000 0.000 0.276 50 L C -0.687 176.295 176.870 0.186 0.000 0.997 50 L CA -0.703 54.240 54.840 0.172 0.000 0.838 50 L CB 0.637 42.793 42.059 0.162 0.000 1.224 50 L HN 0.738 nan 8.230 nan 0.000 0.416 51 M N 3.185 122.851 119.600 0.110 0.000 2.690 51 M HA 0.865 5.345 4.480 0.000 0.000 0.302 51 M C -0.403 175.891 176.300 -0.010 0.000 1.234 51 M CA -0.694 54.596 55.300 -0.017 0.000 0.853 51 M CB 1.976 34.516 32.600 -0.099 0.000 1.748 51 M HN 0.454 nan 8.290 nan 0.000 0.469 52 G N 0.386 109.094 108.800 -0.153 0.000 2.461 52 G HA2 0.656 4.616 3.960 0.000 0.000 0.323 52 G HA3 0.656 4.616 3.960 0.000 0.000 0.323 52 G C -1.402 173.347 174.900 -0.252 0.000 1.229 52 G CA -0.516 44.565 45.100 -0.031 0.000 0.941 52 G HN 0.698 nan 8.290 nan 0.000 0.477 53 T N 2.069 116.468 114.554 -0.258 0.000 2.791 53 T HA 0.373 4.723 4.350 0.000 0.000 0.288 53 T C -0.252 174.300 174.700 -0.247 0.000 0.999 53 T CA -0.479 61.329 62.100 -0.487 0.000 0.952 53 T CB 0.847 69.312 68.868 -0.672 0.000 0.938 53 T HN 0.481 nan 8.240 nan 0.000 0.444 54 N N 1.734 120.335 118.700 -0.165 0.000 2.399 54 N HA 0.776 5.516 4.740 0.000 0.000 0.295 54 N C -0.775 174.684 175.510 -0.085 0.000 1.048 54 N CA -0.484 52.588 53.050 0.037 0.000 0.886 54 N CB 1.594 40.221 38.487 0.233 0.000 1.185 54 N HN 0.817 nan 8.380 nan 0.000 0.487 55 A N 1.936 124.646 122.820 -0.184 0.000 2.612 55 A HA 0.710 5.030 4.320 0.000 0.000 0.293 55 A C -2.950 174.228 177.584 -0.677 0.000 1.075 55 A CA -1.132 50.552 52.037 -0.589 0.000 0.680 55 A CB 1.452 20.288 19.000 -0.275 0.000 1.279 55 A HN 0.451 nan 8.150 nan 0.000 0.411 56 P HA 0.322 nan 4.420 nan 0.000 0.281 56 P C -0.580 176.683 177.300 -0.061 0.000 1.281 56 P CA -0.261 62.655 63.100 -0.305 0.000 0.811 56 P CB 0.391 31.954 31.700 -0.229 0.000 1.154 57 H N -0.189 118.881 119.070 0.001 0.000 3.001 57 H HA 0.253 4.809 4.556 0.000 0.000 0.334 57 H C -0.399 174.939 175.328 0.017 0.000 1.034 57 H CA 0.932 57.001 56.048 0.034 0.000 1.420 57 H CB 0.095 29.887 29.762 0.051 0.000 1.405 57 H HN 0.246 nan 8.280 nan 0.000 0.593 58 S N 2.779 118.047 115.700 -0.720 0.000 2.536 58 S HA 0.184 4.654 4.470 0.000 0.000 0.287 58 S C -0.026 174.239 174.600 -0.558 0.000 1.101 58 S CA -0.886 57.033 58.200 -0.468 0.000 0.950 58 S CB 1.186 64.260 63.200 -0.210 0.000 1.056 58 S HN 0.807 nan 8.310 nan 0.000 0.481 59 D N 2.222 122.480 120.400 -0.236 0.000 2.349 59 D HA 0.295 4.935 4.640 0.000 0.000 0.224 59 D C 0.557 176.821 176.300 -0.061 0.000 1.029 59 D CA 0.491 54.447 54.000 -0.073 0.000 0.879 59 D CB 0.460 41.282 40.800 0.038 0.000 0.906 59 D HN 0.557 nan 8.370 nan 0.000 0.528 60 A N -0.042 122.723 122.820 -0.092 0.000 2.387 60 A HA 0.595 4.915 4.320 0.000 0.000 0.303 60 A C -0.118 177.397 177.584 -0.114 0.000 1.145 60 A CA -0.637 51.348 52.037 -0.087 0.000 0.801 60 A CB 1.039 19.993 19.000 -0.078 0.000 1.342 60 A HN 0.049 nan 8.150 nan 0.000 0.440 61 L N 0.572 121.707 121.223 -0.146 0.000 2.499 61 L HA 0.169 4.510 4.340 0.000 0.000 0.281 61 L C 1.708 178.406 176.870 -0.286 0.000 1.234 61 L CA 0.462 55.172 54.840 -0.216 0.000 0.839 61 L CB 0.476 42.387 42.059 -0.246 0.000 1.104 61 L HN 0.976 nan 8.230 nan 0.000 0.500 62 G N 1.584 110.045 108.800 -0.565 0.000 2.683 62 G HA2 0.205 4.165 3.960 0.000 0.000 0.213 62 G HA3 0.205 4.165 3.960 0.000 0.000 0.213 62 G C 0.069 174.664 174.900 -0.508 0.000 1.142 62 G CA 0.294 44.974 45.100 -0.700 0.000 0.793 62 G HN 0.350 nan 8.290 nan 0.000 0.534 63 V N -0.356 119.288 119.914 -0.451 0.000 3.204 63 V HA 0.449 4.569 4.120 0.000 0.000 0.298 63 V C -1.241 174.814 176.094 -0.064 0.000 1.328 63 V CA -1.100 61.140 62.300 -0.100 0.000 1.035 63 V CB 2.139 34.070 31.823 0.179 0.000 1.095 63 V HN 0.070 nan 8.190 nan 0.000 0.442 64 L N 4.813 126.044 121.223 0.013 0.000 2.371 64 L HA 0.424 4.764 4.340 0.000 0.000 0.272 64 L C -2.159 174.748 176.870 0.061 0.000 1.124 64 L CA -1.569 53.275 54.840 0.007 0.000 0.816 64 L CB 1.118 43.181 42.059 0.006 0.000 1.129 64 L HN 0.496 nan 8.230 nan 0.000 0.448 65 P HA -0.007 nan 4.420 nan 0.000 0.265 65 P C -1.026 176.191 177.300 -0.139 0.000 1.187 65 P CA 0.590 63.586 63.100 -0.173 0.000 0.766 65 P CB 0.317 31.976 31.700 -0.068 0.000 0.820 66 H N 0.749 119.595 119.070 -0.374 0.000 2.902 66 H HA 0.585 5.141 4.556 0.000 0.000 0.297 66 H C -1.496 173.599 175.328 -0.387 0.000 1.406 66 H CA -0.841 55.029 56.048 -0.297 0.000 1.134 66 H CB 0.570 30.192 29.762 -0.233 0.000 1.833 66 H HN 0.189 nan 8.280 nan 0.000 0.527 67 I N 0.962 121.485 120.570 -0.077 0.000 2.828 67 I HA 0.249 4.419 4.170 0.000 0.000 0.302 67 I C -0.785 175.335 176.117 0.006 0.000 1.101 67 I CA -0.872 60.386 61.300 -0.069 0.000 1.031 67 I CB 2.528 40.527 38.000 -0.003 0.000 1.231 67 I HN 0.499 nan 8.210 nan 0.000 0.427 68 H N 4.965 124.262 119.070 0.377 0.000 2.539 68 H HA 0.298 4.854 4.556 0.000 0.000 0.332 68 H C -0.388 175.063 175.328 0.204 0.000 1.031 68 H CA -0.475 55.786 56.048 0.356 0.000 1.206 68 H CB 1.927 31.862 29.762 0.288 0.000 1.446 68 H HN 0.584 nan 8.280 nan 0.000 0.496 69 Q N 1.286 121.256 119.800 0.284 0.000 2.269 69 Q HA 0.019 4.359 4.340 0.000 0.000 0.201 69 Q C 0.752 176.809 176.000 0.094 0.000 0.946 69 Q CA 0.869 56.720 55.803 0.080 0.000 0.877 69 Q CB 0.573 29.259 28.738 -0.087 0.000 0.963 69 Q HN 0.440 nan 8.270 nan 0.000 0.472 70 K N -0.605 119.881 120.400 0.143 0.000 2.438 70 K HA 0.155 4.475 4.320 0.000 0.000 0.206 70 K C -0.561 175.914 176.600 -0.210 0.000 1.081 70 K CA 0.029 56.295 56.287 -0.035 0.000 1.053 70 K CB 0.899 33.346 32.500 -0.089 0.000 0.908 70 K HN 0.137 nan 8.250 nan 0.000 0.556 71 H N -0.718 118.414 119.070 0.103 0.000 2.495 71 H HA 0.199 4.755 4.556 0.000 0.000 0.348 71 H C -1.471 173.880 175.328 0.037 0.000 1.113 71 H CA -0.646 55.400 56.048 -0.003 0.000 1.195 71 H CB 1.091 30.691 29.762 -0.271 0.000 1.521 71 H HN -0.083 nan 8.280 nan 0.000 0.509 72 Y N 1.851 122.175 120.300 0.039 0.000 2.341 72 Y HA 0.245 4.795 4.550 0.000 0.000 0.340 72 Y C -0.054 175.815 175.900 -0.053 0.000 0.997 72 Y CA -0.818 57.310 58.100 0.047 0.000 1.149 72 Y CB 0.682 39.234 38.460 0.154 0.000 1.171 72 Y HN 0.676 nan 8.280 nan 0.000 0.494 73 E N 4.228 124.568 120.200 0.233 0.000 2.214 73 E HA 0.402 4.752 4.350 0.000 0.000 0.274 73 E C -1.214 175.425 176.600 0.065 0.000 0.977 73 E CA -0.591 55.803 56.400 -0.010 0.000 0.827 73 E CB 0.728 30.367 29.700 -0.101 0.000 1.130 73 E HN 0.666 nan 8.360 nan 0.000 0.394 74 N N 3.227 121.832 118.700 -0.160 0.000 2.295 74 N HA 0.310 5.050 4.740 0.000 0.000 0.293 74 N C -1.560 173.813 175.510 -0.228 0.000 1.040 74 N CA -0.451 52.594 53.050 -0.008 0.000 0.840 74 N CB 1.198 39.833 38.487 0.245 0.000 1.468 74 N HN 0.278 nan 8.380 nan 0.000 0.478 75 F N 1.911 121.888 119.950 0.044 0.000 2.449 75 F HA 0.339 4.866 4.527 0.000 0.000 0.342 75 F C -0.365 175.623 175.800 0.313 0.000 1.127 75 F CA -0.769 57.323 58.000 0.154 0.000 0.975 75 F CB 1.111 40.207 39.000 0.160 0.000 1.146 75 F HN 0.395 nan 8.300 nan 0.000 0.444 76 Y N 3.322 123.863 120.300 0.401 0.000 2.376 76 Y HA 0.475 5.025 4.550 0.000 0.000 0.340 76 Y C -0.787 175.371 175.900 0.430 0.000 0.965 76 Y CA -1.458 56.885 58.100 0.404 0.000 1.078 76 Y CB 1.381 40.053 38.460 0.353 0.000 1.193 76 Y HN 0.706 nan 8.280 nan 0.000 0.452 77 C N 8.107 127.383 119.300 -0.040 0.000 2.227 77 C HA 0.228 4.688 4.460 0.000 0.000 0.333 77 C C 1.423 176.421 174.990 0.014 0.000 1.145 77 C CA -0.362 58.758 59.018 0.170 0.000 1.643 77 C CB -1.480 26.301 27.740 0.068 0.000 2.185 77 C HN 1.069 nan 8.230 nan 0.000 0.497 78 N N 3.130 121.977 118.700 0.244 0.000 2.142 78 N HA -0.050 4.690 4.740 0.000 0.000 0.186 78 N C 0.330 175.963 175.510 0.205 0.000 1.023 78 N CA 1.178 54.389 53.050 0.268 0.000 0.852 78 N CB 0.222 38.868 38.487 0.265 0.000 0.998 78 N HN 0.887 nan 8.380 nan 0.000 0.424 79 K N -3.057 117.472 120.400 0.215 0.000 2.658 79 K HA 0.443 4.763 4.320 0.000 0.000 0.293 79 K C 0.171 176.893 176.600 0.205 0.000 1.026 79 K CA -0.371 56.030 56.287 0.190 0.000 0.871 79 K CB 1.170 33.790 32.500 0.200 0.000 1.524 79 K HN 0.012 nan 8.250 nan 0.000 0.400 80 G N 0.673 109.574 108.800 0.168 0.000 2.547 80 G HA2 -0.106 3.854 3.960 0.000 0.000 0.271 80 G HA3 -0.106 3.854 3.960 0.000 0.000 0.271 80 G C -0.602 174.392 174.900 0.157 0.000 1.209 80 G CA 0.233 45.434 45.100 0.169 0.000 0.959 80 G HN 1.912 nan 8.290 nan 0.000 0.563 81 S N -1.141 114.679 115.700 0.201 0.000 2.543 81 S HA 0.786 5.256 4.470 0.000 0.000 0.274 81 S C -0.884 173.876 174.600 0.265 0.000 1.149 81 S CA 0.055 58.338 58.200 0.139 0.000 0.866 81 S CB 1.992 65.223 63.200 0.053 0.000 1.111 81 S HN 2.278 nan 8.310 nan 0.000 0.457 82 F N -0.759 119.242 119.950 0.084 0.000 2.628 82 F HA 0.748 5.275 4.527 0.000 0.000 0.309 82 F C -0.806 175.002 175.800 0.014 0.000 1.108 82 F CA -1.017 57.038 58.000 0.091 0.000 0.971 82 F CB 1.545 40.631 39.000 0.142 0.000 1.279 82 F HN 0.778 nan 8.300 nan 0.000 0.441 83 Q N 2.534 122.383 119.800 0.082 0.000 2.261 83 Q HA 0.639 4.979 4.340 0.000 0.000 0.252 83 Q C -1.854 174.065 176.000 -0.135 0.000 0.915 83 Q CA -0.863 54.784 55.803 -0.261 0.000 0.915 83 Q CB 1.685 30.110 28.738 -0.523 0.000 1.204 83 Q HN 0.847 nan 8.270 nan 0.000 0.421 84 L N 4.495 125.509 121.223 -0.347 0.000 2.386 84 L HA 0.600 4.940 4.340 0.000 0.000 0.271 84 L C -1.878 174.874 176.870 -0.196 0.000 0.993 84 L CA -0.246 54.553 54.840 -0.069 0.000 0.819 84 L CB 1.386 43.427 42.059 -0.030 0.000 1.294 84 L HN 0.700 nan 8.230 nan 0.000 0.414 85 W N 4.847 126.200 121.300 0.088 0.000 2.666 85 W HA 0.829 5.489 4.660 0.000 0.000 0.334 85 W C -0.569 176.045 176.519 0.160 0.000 1.051 85 W CA -0.968 56.459 57.345 0.137 0.000 1.224 85 W CB 2.280 31.876 29.460 0.226 0.000 1.405 85 W HN 0.756 nan 8.180 nan 0.000 0.513 86 A N 2.389 125.455 122.820 0.409 0.000 2.566 86 A HA 0.585 4.905 4.320 0.000 0.000 0.297 86 A C -1.569 176.152 177.584 0.228 0.000 1.059 86 A CA -0.620 51.557 52.037 0.233 0.000 0.691 86 A CB 2.524 21.598 19.000 0.123 0.000 1.282 86 A HN 0.579 nan 8.150 nan 0.000 0.401 87 Q N 0.936 120.811 119.800 0.124 0.000 2.281 87 Q HA 0.565 4.905 4.340 0.000 0.000 0.263 87 Q C -1.368 174.667 176.000 0.059 0.000 0.989 87 Q CA -0.265 55.624 55.803 0.145 0.000 0.852 87 Q CB 2.009 30.919 28.738 0.287 0.000 1.337 87 Q HN 0.984 nan 8.270 nan 0.000 0.418 88 S N 2.576 118.309 115.700 0.054 0.000 2.541 88 S HA 0.715 5.185 4.470 0.000 0.000 0.283 88 S C 0.873 175.497 174.600 0.040 0.000 1.196 88 S CA 0.721 58.936 58.200 0.026 0.000 1.062 88 S CB 0.872 64.084 63.200 0.020 0.000 1.009 88 S HN 1.012 nan 8.310 nan 0.000 0.502 89 G N 4.739 113.555 108.800 0.026 0.000 2.672 89 G HA2 -0.407 3.553 3.960 0.000 0.000 0.356 89 G HA3 -0.407 3.553 3.960 0.000 0.000 0.356 89 G C 0.414 175.342 174.900 0.048 0.000 1.312 89 G CA 1.244 46.362 45.100 0.030 0.000 0.980 89 G HN 1.247 nan 8.290 nan 0.000 0.540 90 N N 1.281 120.005 118.700 0.041 0.000 2.276 90 N HA 0.242 4.982 4.740 0.000 0.000 0.212 90 N C 0.418 175.957 175.510 0.047 0.000 1.127 90 N CA 0.765 53.841 53.050 0.044 0.000 0.834 90 N CB 0.286 38.792 38.487 0.032 0.000 1.014 90 N HN 0.776 nan 8.380 nan 0.000 0.491 91 E N -0.032 120.201 120.200 0.054 0.000 2.371 91 E HA 0.125 4.476 4.350 0.000 0.000 0.257 91 E C -0.282 176.360 176.600 0.070 0.000 1.134 91 E CA -0.238 56.197 56.400 0.057 0.000 0.919 91 E CB 0.533 30.269 29.700 0.060 0.000 1.025 91 E HN 0.132 nan 8.360 nan 0.000 0.438 92 T N 2.237 116.829 114.554 0.064 0.000 2.934 92 T HA -0.086 4.264 4.350 0.000 0.000 0.306 92 T C 0.157 174.915 174.700 0.097 0.000 1.042 92 T CA 0.297 62.436 62.100 0.066 0.000 1.145 92 T CB 0.417 69.315 68.868 0.050 0.000 0.982 92 T HN 0.335 nan 8.240 nan 0.000 0.544 93 Q N 2.686 122.551 119.800 0.108 0.000 2.289 93 Q HA 0.038 4.378 4.340 0.000 0.000 0.273 93 Q C -0.283 175.800 176.000 0.138 0.000 1.029 93 Q CA -0.039 55.866 55.803 0.170 0.000 0.896 93 Q CB 0.399 29.233 28.738 0.159 0.000 1.182 93 Q HN 0.498 nan 8.270 nan 0.000 0.385 94 Q N 2.084 121.988 119.800 0.174 0.000 2.306 94 Q HA 0.468 4.808 4.340 0.000 0.000 0.265 94 Q C -0.901 175.082 176.000 -0.029 0.000 1.022 94 Q CA -0.330 55.518 55.803 0.076 0.000 0.853 94 Q CB 2.380 31.247 28.738 0.214 0.000 1.327 94 Q HN 0.662 nan 8.270 nan 0.000 0.449 95 T N 1.649 115.985 114.554 -0.364 0.000 2.982 95 T HA 0.638 4.988 4.350 0.000 0.000 0.321 95 T C -1.462 172.652 174.700 -0.976 0.000 1.229 95 T CA -0.683 61.020 62.100 -0.663 0.000 1.044 95 T CB 0.942 69.360 68.868 -0.750 0.000 1.184 95 T HN 0.407 nan 8.240 nan 0.000 0.477 96 R N 2.592 122.395 120.500 -1.162 0.000 2.698 96 R HA 0.552 4.892 4.340 0.000 0.000 0.275 96 R C -1.342 174.478 176.300 -0.799 0.000 1.001 96 R CA -0.744 54.591 56.100 -1.274 0.000 0.896 96 R CB 1.837 30.842 30.300 -2.159 0.000 1.218 96 R HN 0.477 nan 8.270 nan 0.000 0.462 97 V N 3.816 123.443 119.914 -0.478 0.000 2.348 97 V HA 0.253 4.373 4.120 0.000 0.000 0.270 97 V C -0.035 176.061 176.094 0.003 0.000 1.037 97 V CA -0.674 61.486 62.300 -0.233 0.000 0.872 97 V CB 0.922 32.676 31.823 -0.115 0.000 1.002 97 V HN 0.403 nan 8.190 nan 0.000 0.464 98 L N 5.666 126.742 121.223 -0.245 0.000 2.292 98 L HA 0.537 4.877 4.340 0.000 0.000 0.284 98 L C 0.684 177.441 176.870 -0.189 0.000 1.065 98 L CA 0.846 55.605 54.840 -0.135 0.000 0.806 98 L CB 1.577 43.323 42.059 -0.522 0.000 1.175 98 L HN 0.851 nan 8.230 nan 0.000 0.431 99 S N 0.295 115.990 115.700 -0.008 0.000 2.776 99 S HA 0.562 5.032 4.470 0.000 0.000 0.306 99 S C -0.048 174.551 174.600 -0.002 0.000 1.114 99 S CA -0.906 57.282 58.200 -0.021 0.000 0.973 99 S CB 0.927 64.101 63.200 -0.043 0.000 1.250 99 S HN 0.407 nan 8.310 nan 0.000 0.549 100 S N 0.689 116.404 115.700 0.026 0.000 2.673 100 S HA 0.415 4.885 4.470 0.000 0.000 0.308 100 S C 1.369 175.973 174.600 0.008 0.000 1.246 100 S CA 0.770 58.991 58.200 0.035 0.000 1.077 100 S CB -0.507 62.737 63.200 0.073 0.000 0.814 100 S HN 1.823 nan 8.310 nan 0.000 0.503 101 G N 3.260 111.991 108.800 -0.115 0.000 2.176 101 G HA2 -0.201 3.759 3.960 0.000 0.000 0.253 101 G HA3 -0.201 3.759 3.960 0.000 0.000 0.253 101 G C -0.281 174.513 174.900 -0.177 0.000 0.979 101 G CA -0.053 44.967 45.100 -0.134 0.000 0.641 101 G HN 0.639 nan 8.290 nan 0.000 0.530 102 D N -0.644 119.658 120.400 -0.163 0.000 2.344 102 D HA 0.581 5.221 4.640 0.000 0.000 0.244 102 D C -0.149 176.142 176.300 -0.015 0.000 1.134 102 D CA 0.193 54.186 54.000 -0.012 0.000 0.930 102 D CB 1.049 41.930 40.800 0.136 0.000 1.175 102 D HN 0.288 nan 8.370 nan 0.000 0.437 103 Y N -0.879 119.418 120.300 -0.004 0.000 2.477 103 Y HA 0.540 5.090 4.550 0.000 0.000 0.347 103 Y C -0.598 175.345 175.900 0.071 0.000 0.981 103 Y CA -0.814 57.244 58.100 -0.069 0.000 1.033 103 Y CB 2.098 40.163 38.460 -0.659 0.000 1.245 103 Y HN 0.341 nan 8.280 nan 0.000 0.455 104 G N 2.836 111.145 108.800 -0.819 0.000 2.683 104 G HA2 0.448 4.408 3.960 0.000 0.000 0.299 104 G HA3 0.448 4.408 3.960 0.000 0.000 0.299 104 G C -1.626 172.614 174.900 -1.101 0.000 1.432 104 G CA -0.781 43.877 45.100 -0.736 0.000 0.978 104 G HN 0.613 nan 8.290 nan 0.000 0.513 105 S N 0.863 115.820 115.700 -1.238 0.000 2.457 105 S HA 0.537 5.008 4.470 0.000 0.000 0.289 105 S C -0.158 174.133 174.600 -0.514 0.000 1.163 105 S CA -0.456 57.258 58.200 -0.811 0.000 1.078 105 S CB 1.043 63.489 63.200 -1.256 0.000 0.987 105 S HN 0.510 nan 8.310 nan 0.000 0.482 106 V N 8.383 128.189 119.914 -0.179 0.000 2.315 106 V HA 0.343 4.463 4.120 0.000 0.000 0.265 106 V C -2.362 173.452 176.094 -0.466 0.000 1.019 106 V CA -1.768 60.368 62.300 -0.274 0.000 0.824 106 V CB 0.723 32.406 31.823 -0.233 0.000 1.072 106 V HN 0.657 nan 8.190 nan 0.000 0.448 107 P HA 0.186 nan 4.420 nan 0.000 0.271 107 P C 0.232 177.246 177.300 -0.477 0.000 1.233 107 P CA -0.305 62.136 63.100 -1.099 0.000 0.789 107 P CB 0.590 31.928 31.700 -0.604 0.000 0.951 108 R N 1.721 122.023 120.500 -0.330 0.000 2.697 108 R HA -0.013 4.327 4.340 0.000 0.000 0.265 108 R C 0.564 176.822 176.300 -0.069 0.000 1.009 108 R CA 0.528 56.577 56.100 -0.085 0.000 1.099 108 R CB -0.536 29.753 30.300 -0.018 0.000 0.965 108 R HN 0.511 nan 8.270 nan 0.000 0.428 109 N N -1.115 117.575 118.700 -0.018 0.000 2.800 109 N HA -0.155 4.585 4.740 0.000 0.000 0.250 109 N C -1.333 174.152 175.510 -0.042 0.000 1.078 109 N CA 0.952 53.982 53.050 -0.034 0.000 0.804 109 N CB -1.056 37.406 38.487 -0.043 0.000 1.135 109 N HN 0.210 nan 8.380 nan 0.000 0.565 110 V N 1.226 121.114 119.914 -0.044 0.000 2.347 110 V HA 0.270 4.390 4.120 0.000 0.000 0.280 110 V C 0.774 176.877 176.094 0.015 0.000 1.021 110 V CA -0.503 61.767 62.300 -0.049 0.000 0.847 110 V CB 1.735 33.491 31.823 -0.111 0.000 0.990 110 V HN 0.104 nan 8.190 nan 0.000 0.444 111 T N 6.464 120.957 114.554 -0.103 0.000 2.916 111 T HA 0.307 4.657 4.350 0.000 0.000 0.303 111 T C -0.138 174.376 174.700 -0.310 0.000 1.025 111 T CA 0.298 62.203 62.100 -0.325 0.000 1.142 111 T CB -0.219 68.305 68.868 -0.572 0.000 0.947 111 T HN 0.949 nan 8.240 nan 0.000 0.544 112 H N -0.253 118.473 119.070 -0.574 0.000 2.981 112 H HA 0.773 5.329 4.556 0.000 0.000 0.327 112 H C -0.862 174.300 175.328 -0.277 0.000 1.342 112 H CA -0.882 54.959 56.048 -0.345 0.000 1.123 112 H CB 1.662 31.322 29.762 -0.170 0.000 1.851 112 H HN 0.644 nan 8.280 nan 0.000 0.531 113 T N -0.142 114.464 114.554 0.087 0.000 2.700 113 T HA 0.532 4.882 4.350 0.000 0.000 0.307 113 T C -1.985 173.011 174.700 0.494 0.000 1.580 113 T CA -0.405 61.792 62.100 0.161 0.000 0.992 113 T CB 1.187 70.038 68.868 -0.027 0.000 1.577 113 T HN 0.690 nan 8.240 nan 0.000 0.496 114 F N 0.058 120.192 119.950 0.307 0.000 2.715 114 F HA 0.877 5.405 4.527 0.000 0.000 0.318 114 F C -1.079 174.965 175.800 0.407 0.000 1.141 114 F CA -1.030 57.211 58.000 0.401 0.000 0.950 114 F CB 1.794 40.904 39.000 0.184 0.000 1.374 114 F HN 0.743 nan 8.300 nan 0.000 0.477 115 Q N 1.668 121.798 119.800 0.550 0.000 2.295 115 Q HA 0.488 4.828 4.340 0.000 0.000 0.268 115 Q C -1.946 174.271 176.000 0.362 0.000 1.010 115 Q CA -0.751 55.238 55.803 0.310 0.000 0.856 115 Q CB 2.186 31.142 28.738 0.364 0.000 1.349 115 Q HN 0.742 nan 8.270 nan 0.000 0.412 116 I N 4.025 124.740 120.570 0.241 0.000 2.396 116 I HA 0.027 4.197 4.170 0.000 0.000 0.289 116 I C 0.866 177.064 176.117 0.134 0.000 1.056 116 I CA 0.550 61.985 61.300 0.225 0.000 1.365 116 I CB 1.156 39.232 38.000 0.126 0.000 1.407 116 I HN 0.911 nan 8.210 nan 0.000 0.509 117 Q N 4.398 124.337 119.800 0.231 0.000 2.263 117 Q HA 0.027 4.367 4.340 0.000 0.000 0.196 117 Q C -0.046 176.166 176.000 0.353 0.000 0.965 117 Q CA 0.352 56.332 55.803 0.295 0.000 0.851 117 Q CB 0.585 29.446 28.738 0.205 0.000 0.948 117 Q HN 0.577 nan 8.270 nan 0.000 0.516 118 D N 0.728 121.270 120.400 0.236 0.000 2.313 118 D HA 0.097 4.737 4.640 0.000 0.000 0.247 118 D C -1.850 174.573 176.300 0.204 0.000 1.094 118 D CA -1.757 52.357 54.000 0.191 0.000 0.925 118 D CB 1.396 42.286 40.800 0.150 0.000 1.188 118 D HN 0.094 nan 8.370 nan 0.000 0.430 119 P HA -0.101 nan 4.420 nan 0.000 0.216 119 P C 0.183 177.649 177.300 0.278 0.000 1.150 119 P CA 1.128 64.356 63.100 0.213 0.000 0.837 119 P CB 0.330 32.127 31.700 0.163 0.000 0.786 120 D N -0.630 119.908 120.400 0.230 0.000 2.736 120 D HA 0.124 4.764 4.640 0.000 0.000 0.293 120 D C -0.682 175.765 176.300 0.245 0.000 1.241 120 D CA -0.165 53.987 54.000 0.253 0.000 0.965 120 D CB -0.620 40.280 40.800 0.166 0.000 0.992 120 D HN -0.120 nan 8.370 nan 0.000 0.510 121 T N 1.231 115.938 114.554 0.255 0.000 2.829 121 T HA 0.397 4.747 4.350 0.000 0.000 0.282 121 T C -0.316 174.511 174.700 0.212 0.000 0.990 121 T CA -0.584 61.656 62.100 0.233 0.000 1.028 121 T CB 1.916 70.921 68.868 0.228 0.000 0.951 121 T HN 0.183 nan 8.240 nan 0.000 0.460 122 E N 2.838 123.176 120.200 0.230 0.000 2.246 122 E HA 0.485 4.835 4.350 0.000 0.000 0.266 122 E C -1.227 175.475 176.600 0.171 0.000 0.880 122 E CA -0.679 55.838 56.400 0.196 0.000 0.762 122 E CB 1.107 30.976 29.700 0.282 0.000 1.180 122 E HN 0.536 nan 8.360 nan 0.000 0.416 123 M N 2.605 122.211 119.600 0.010 0.000 2.167 123 M HA 0.328 4.808 4.480 0.000 0.000 0.333 123 M C -0.681 175.646 176.300 0.045 0.000 1.030 123 M CA -0.645 54.633 55.300 -0.037 0.000 0.963 123 M CB 1.999 34.321 32.600 -0.463 0.000 1.589 123 M HN 0.286 nan 8.290 nan 0.000 0.431 124 T N 2.317 116.987 114.554 0.194 0.000 2.743 124 T HA 0.527 4.877 4.350 0.000 0.000 0.293 124 T C 0.334 175.097 174.700 0.104 0.000 0.945 124 T CA -0.530 61.670 62.100 0.167 0.000 1.030 124 T CB 0.922 69.930 68.868 0.233 0.000 0.912 124 T HN 0.824 nan 8.240 nan 0.000 0.483 125 G N 1.668 110.464 108.800 -0.007 0.000 2.388 125 G HA2 0.591 4.551 3.960 0.000 0.000 0.330 125 G HA3 0.591 4.551 3.960 0.000 0.000 0.330 125 G C -1.076 173.788 174.900 -0.061 0.000 1.142 125 G CA -0.469 44.557 45.100 -0.123 0.000 0.908 125 G HN 0.640 nan 8.290 nan 0.000 0.473 126 V N 2.955 122.809 119.914 -0.099 0.000 2.443 126 V HA 0.433 4.553 4.120 0.000 0.000 0.293 126 V C -0.657 175.365 176.094 -0.121 0.000 1.021 126 V CA -0.483 61.767 62.300 -0.083 0.000 0.848 126 V CB 1.220 32.985 31.823 -0.096 0.000 0.998 126 V HN 0.626 nan 8.190 nan 0.000 0.424 127 I N 5.233 125.756 120.570 -0.078 0.000 2.509 127 I HA 0.650 4.820 4.170 0.000 0.000 0.293 127 I C -0.499 175.588 176.117 -0.049 0.000 1.020 127 I CA -0.636 60.607 61.300 -0.094 0.000 1.088 127 I CB 2.225 40.152 38.000 -0.121 0.000 1.267 127 I HN 0.274 nan 8.210 nan 0.000 0.430 128 V N 7.313 127.165 119.914 -0.102 0.000 2.577 128 V HA 0.541 4.661 4.120 0.000 0.000 0.303 128 V C -2.235 173.882 176.094 0.038 0.000 1.042 128 V CA -1.405 60.823 62.300 -0.120 0.000 0.872 128 V CB 2.029 33.475 31.823 -0.629 0.000 0.998 128 V HN 0.575 nan 8.190 nan 0.000 0.423 129 P HA 0.351 nan 4.420 nan 0.000 0.284 129 P C 0.089 177.525 177.300 0.226 0.000 1.292 129 P CA -0.207 62.962 63.100 0.116 0.000 0.800 129 P CB 1.132 32.887 31.700 0.091 0.000 1.188 130 G N -2.162 106.743 108.800 0.176 0.000 2.539 130 G HA2 0.410 4.370 3.960 0.000 0.000 0.258 130 G HA3 0.410 4.370 3.960 0.000 0.000 0.258 130 G C 0.704 175.748 174.900 0.241 0.000 1.202 130 G CA -0.026 45.169 45.100 0.160 0.000 0.851 130 G HN 0.833 nan 8.290 nan 0.000 0.556 131 G N -0.398 108.508 108.800 0.177 0.000 2.211 131 G HA2 -0.254 3.706 3.960 0.000 0.000 0.201 131 G HA3 -0.254 3.706 3.960 0.000 0.000 0.201 131 G C 1.023 175.962 174.900 0.064 0.000 0.997 131 G CA 0.726 45.921 45.100 0.158 0.000 0.652 131 G HN 0.920 nan 8.290 nan 0.000 0.500 132 F N 2.836 122.725 119.950 -0.102 0.000 2.333 132 F HA -0.006 4.521 4.527 0.000 0.000 0.300 132 F C 2.553 178.174 175.800 -0.300 0.000 1.083 132 F CA 2.016 59.834 58.000 -0.303 0.000 1.395 132 F CB 0.185 38.881 39.000 -0.505 0.000 1.056 132 F HN 0.363 nan 8.300 nan 0.000 0.529 133 E N -0.233 119.762 120.200 -0.341 0.000 2.331 133 E HA -0.268 4.082 4.350 0.000 0.000 0.199 133 E C 1.344 177.215 176.600 -1.215 0.000 1.008 133 E CA 1.473 57.477 56.400 -0.660 0.000 0.843 133 E CB -0.924 28.254 29.700 -0.871 0.000 0.761 133 E HN 0.386 nan 8.360 nan 0.000 0.507 134 D N 1.147 120.990 120.400 -0.928 0.000 2.158 134 D HA -0.170 4.470 4.640 0.000 0.000 0.197 134 D C 2.003 177.762 176.300 -0.902 0.000 0.995 134 D CA 1.108 54.679 54.000 -0.715 0.000 0.846 134 D CB -0.360 40.357 40.800 -0.139 0.000 0.941 134 D HN 0.251 nan 8.370 nan 0.000 0.456 135 L N -0.126 120.329 121.223 -1.280 0.000 2.013 135 L HA -0.199 4.141 4.340 0.000 0.000 0.212 135 L C 1.912 178.072 176.870 -1.184 0.000 1.073 135 L CA 1.702 55.510 54.840 -1.720 0.000 0.753 135 L CB -0.787 40.209 42.059 -1.773 0.000 0.890 135 L HN -0.071 nan 8.230 nan 0.000 0.432 136 F N -1.754 117.716 119.950 -0.800 0.000 2.407 136 F HA -0.128 4.399 4.527 0.000 0.000 0.299 136 F C 2.027 177.670 175.800 -0.261 0.000 1.097 136 F CA 0.767 58.457 58.000 -0.518 0.000 1.422 136 F CB -0.811 37.954 39.000 -0.391 0.000 1.067 136 F HN 0.107 nan 8.300 nan 0.000 0.539 137 Y N -1.650 118.500 120.300 -0.250 0.000 2.293 137 Y HA -0.222 4.328 4.550 0.000 0.000 0.291 137 Y C 2.369 178.207 175.900 -0.102 0.000 1.137 137 Y CA 0.497 58.498 58.100 -0.164 0.000 1.202 137 Y CB -1.458 36.897 38.460 -0.175 0.000 0.990 137 Y HN 0.195 nan 8.280 nan 0.000 0.537 138 Y N -0.120 120.078 120.300 -0.170 0.000 2.201 138 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 138 Y C 2.020 177.830 175.900 -0.149 0.000 1.119 138 Y CA 1.151 59.155 58.100 -0.160 0.000 1.127 138 Y CB -0.713 37.587 38.460 -0.267 0.000 1.019 138 Y HN -0.029 nan 8.280 nan 0.000 0.514 139 L N 0.173 121.082 121.223 -0.524 0.000 2.141 139 L HA 0.034 4.374 4.340 0.000 0.000 0.209 139 L C 1.550 178.259 176.870 -0.268 0.000 1.094 139 L CA 0.644 55.159 54.840 -0.541 0.000 0.763 139 L CB -1.011 40.810 42.059 -0.397 0.000 0.908 139 L HN 0.340 nan 8.230 nan 0.000 0.437 140 G N -0.862 107.869 108.800 -0.115 0.000 2.528 140 G HA2 0.392 4.352 3.960 0.000 0.000 0.289 140 G HA3 0.392 4.352 3.960 0.000 0.000 0.289 140 G C -0.740 174.162 174.900 0.004 0.000 1.192 140 G CA -0.204 44.898 45.100 0.004 0.000 0.921 140 G HN -0.094 nan 8.290 nan 0.000 0.512 141 T N 1.623 116.197 114.554 0.032 0.000 2.779 141 T HA 0.256 4.606 4.350 0.000 0.000 0.280 141 T C 0.159 174.890 174.700 0.052 0.000 0.987 141 T CA -0.543 61.572 62.100 0.026 0.000 0.966 141 T CB 0.750 69.628 68.868 0.017 0.000 0.933 141 T HN 0.420 nan 8.240 nan 0.000 0.442 142 N N 2.405 121.132 118.700 0.044 0.000 2.293 142 N HA 0.284 5.024 4.740 0.000 0.000 0.253 142 N C -0.345 175.204 175.510 0.065 0.000 1.248 142 N CA 0.156 53.241 53.050 0.058 0.000 0.845 142 N CB 0.351 38.862 38.487 0.041 0.000 1.073 142 N HN 0.789 nan 8.380 nan 0.000 0.464 143 A N 1.652 124.521 122.820 0.082 0.000 2.330 143 A HA 0.422 4.742 4.320 0.000 0.000 0.313 143 A C 1.017 178.701 177.584 0.167 0.000 1.124 143 A CA -0.660 51.422 52.037 0.075 0.000 0.774 143 A CB 0.857 19.875 19.000 0.029 0.000 1.198 143 A HN 0.582 nan 8.150 nan 0.000 0.465 144 T N 0.725 115.348 114.554 0.115 0.000 2.857 144 T HA -0.037 4.313 4.350 0.000 0.000 0.266 144 T C 0.555 175.307 174.700 0.087 0.000 1.048 144 T CA 1.514 63.674 62.100 0.101 0.000 1.139 144 T CB -0.316 68.561 68.868 0.016 0.000 0.874 144 T HN 0.886 nan 8.240 nan 0.000 0.455 145 D N 1.194 121.612 120.400 0.030 0.000 2.886 145 D HA -0.145 4.495 4.640 0.000 0.000 0.221 145 D C 0.869 177.121 176.300 -0.081 0.000 1.227 145 D CA 0.503 54.486 54.000 -0.029 0.000 0.746 145 D CB -1.011 39.752 40.800 -0.061 0.000 0.935 145 D HN 0.276 nan 8.370 nan 0.000 0.399 146 T N -0.378 114.155 114.554 -0.035 0.000 2.759 146 T HA -0.185 4.165 4.350 0.000 0.000 0.269 146 T C 1.845 176.580 174.700 0.057 0.000 1.042 146 T CA 2.142 64.233 62.100 -0.014 0.000 1.140 146 T CB -0.196 68.677 68.868 0.010 0.000 0.864 146 T HN 0.589 nan 8.240 nan 0.000 0.455 147 T N -1.106 113.482 114.554 0.056 0.000 3.129 147 T HA 0.022 4.372 4.350 0.000 0.000 0.251 147 T C 0.514 175.344 174.700 0.216 0.000 1.117 147 T CA 0.106 62.281 62.100 0.125 0.000 1.034 147 T CB -0.536 68.357 68.868 0.041 0.000 0.968 147 T HN 0.646 nan 8.240 nan 0.000 0.526 148 H N -0.005 119.066 119.070 0.001 0.000 2.958 148 H HA -0.145 4.411 4.556 0.000 0.000 0.274 148 H C 0.401 175.653 175.328 -0.127 0.000 1.184 148 H CA 0.862 56.906 56.048 -0.007 0.000 1.143 148 H CB -2.263 27.526 29.762 0.046 0.000 1.297 148 H HN 0.516 nan 8.280 nan 0.000 0.356 149 T N 0.970 115.481 114.554 -0.072 0.000 2.934 149 T HA 0.049 4.399 4.350 0.000 0.000 0.306 149 T C -0.989 173.519 174.700 -0.319 0.000 1.042 149 T CA -0.817 61.155 62.100 -0.214 0.000 1.145 149 T CB 1.045 69.808 68.868 -0.176 0.000 0.982 149 T HN 0.097 nan 8.240 nan 0.000 0.544 150 P HA -0.064 nan 4.420 nan 0.000 0.215 150 P C -0.562 176.641 177.300 -0.162 0.000 1.163 150 P CA 1.508 64.267 63.100 -0.567 0.000 0.894 150 P CB -0.031 31.299 31.700 -0.616 0.000 0.791 151 Y N -4.173 116.041 120.300 -0.143 0.000 2.615 151 Y HA 0.534 5.084 4.550 0.000 0.000 0.341 151 Y C -0.654 175.207 175.900 -0.065 0.000 1.089 151 Y CA -2.483 55.565 58.100 -0.088 0.000 1.049 151 Y CB 0.240 38.660 38.460 -0.066 0.000 1.296 151 Y HN -0.349 nan 8.280 nan 0.000 0.470 152 I N 3.126 123.830 120.570 0.223 0.000 2.436 152 I HA 0.235 4.405 4.170 0.000 0.000 0.289 152 I C -2.315 173.924 176.117 0.204 0.000 1.083 152 I CA -1.982 59.392 61.300 0.123 0.000 1.372 152 I CB -0.136 37.916 38.000 0.087 0.000 1.408 152 I HN 0.483 nan 8.210 nan 0.000 0.516 153 P HA 0.089 nan 4.420 nan 0.000 0.268 153 P C 0.153 177.518 177.300 0.109 0.000 1.205 153 P CA -0.069 63.094 63.100 0.105 0.000 0.771 153 P CB 0.406 32.113 31.700 0.012 0.000 0.858 171 T N 1.069 115.603 114.554 -0.034 0.000 3.258 171 T HA 0.573 4.923 4.350 0.000 0.000 0.259 171 T C 0.880 175.517 174.700 -0.106 0.000 0.963 171 T CA -0.219 61.810 62.100 -0.118 0.000 0.919 171 T CB -0.561 68.191 68.868 -0.194 0.000 1.110 171 T HN 0.237 nan 8.240 nan 0.000 0.550 172 L N 0.068 121.259 121.223 -0.053 0.000 2.341 172 L HA 0.104 4.444 4.340 0.000 0.000 0.214 172 L C 2.846 179.625 176.870 -0.153 0.000 1.115 172 L CA 0.658 55.499 54.840 0.001 0.000 0.820 172 L CB -0.330 41.721 42.059 -0.014 0.000 0.944 172 L HN 0.363 nan 8.230 nan 0.000 0.452 173 Q N -0.649 118.955 119.800 -0.326 0.000 2.170 173 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 173 Q C 2.296 178.071 176.000 -0.376 0.000 0.976 173 Q CA 1.569 56.986 55.803 -0.643 0.000 0.858 173 Q CB -0.221 28.167 28.738 -0.583 0.000 0.907 173 Q HN 0.365 nan 8.270 nan 0.000 0.433 174 S N 0.269 115.785 115.700 -0.306 0.000 2.423 174 S HA -0.042 4.428 4.470 0.000 0.000 0.231 174 S C 0.984 175.381 174.600 -0.337 0.000 1.014 174 S CA 0.763 58.765 58.200 -0.330 0.000 0.965 174 S CB -0.047 62.871 63.200 -0.469 0.000 0.785 174 S HN 0.274 nan 8.310 nan 0.000 0.495 175 F N 1.366 121.231 119.950 -0.143 0.000 2.773 175 F HA 0.218 4.746 4.527 0.000 0.000 0.304 175 F C 0.830 176.661 175.800 0.051 0.000 1.129 175 F CA -0.295 57.633 58.000 -0.120 0.000 1.378 175 F CB -0.318 38.529 39.000 -0.255 0.000 1.095 175 F HN 0.024 nan 8.300 nan 0.000 0.565 176 D N 0.336 120.867 120.400 0.219 0.000 2.873 176 D HA -0.170 4.470 4.640 0.000 0.000 0.228 176 D C -1.092 175.488 176.300 0.467 0.000 1.122 176 D CA 0.268 54.519 54.000 0.418 0.000 0.758 176 D CB -1.149 40.049 40.800 0.663 0.000 1.094 176 D HN 0.010 nan 8.370 nan 0.000 0.434 177 V N 2.143 122.117 119.914 0.099 0.000 2.409 177 V HA 0.428 4.548 4.120 0.000 0.000 0.290 177 V C -0.440 175.560 176.094 -0.156 0.000 1.017 177 V CA -0.665 61.699 62.300 0.107 0.000 0.841 177 V CB 1.167 33.003 31.823 0.023 0.000 1.003 177 V HN 0.089 nan 8.190 nan 0.000 0.426 178 Y N 3.037 123.390 120.300 0.088 0.000 2.345 178 Y HA 0.701 5.251 4.550 0.000 0.000 0.331 178 Y C 0.735 176.658 175.900 0.039 0.000 0.959 178 Y CA -0.647 57.485 58.100 0.054 0.000 1.204 178 Y CB 1.501 39.990 38.460 0.048 0.000 1.135 178 Y HN 0.724 nan 8.280 nan 0.000 0.477 179 A N 2.828 125.722 122.820 0.124 0.000 2.507 179 A HA 0.313 4.634 4.320 0.000 0.000 0.235 179 A C 0.209 177.838 177.584 0.076 0.000 1.070 179 A CA -0.172 51.915 52.037 0.084 0.000 0.768 179 A CB 0.202 19.230 19.000 0.047 0.000 1.011 179 A HN 0.682 nan 8.150 nan 0.000 0.502 180 E N 2.700 122.924 120.200 0.040 0.000 3.108 180 E HA 0.209 4.559 4.350 0.000 0.000 0.228 180 E C 0.326 176.967 176.600 0.068 0.000 1.176 180 E CA -0.163 56.261 56.400 0.039 0.000 0.881 180 E CB 0.736 30.424 29.700 -0.019 0.000 1.354 180 E HN 0.667 nan 8.360 nan 0.000 0.400 181 L N 0.387 121.643 121.223 0.054 0.000 2.362 181 L HA -0.131 4.209 4.340 0.000 0.000 0.219 181 L C 2.107 179.004 176.870 0.046 0.000 1.134 181 L CA 1.336 56.202 54.840 0.043 0.000 0.807 181 L CB -0.292 41.782 42.059 0.025 0.000 0.927 181 L HN 0.217 nan 8.230 nan 0.000 0.447 182 S N -0.967 114.770 115.700 0.062 0.000 2.593 182 S HA -0.029 4.441 4.470 0.000 0.000 0.217 182 S C 0.516 175.152 174.600 0.060 0.000 0.966 182 S CA -0.493 57.734 58.200 0.044 0.000 0.914 182 S CB -0.338 62.885 63.200 0.039 0.000 0.776 182 S HN 0.212 nan 8.310 nan 0.000 0.523 183 F N 3.342 123.259 119.950 -0.055 0.000 2.467 183 F HA 0.447 4.974 4.527 0.000 0.000 0.362 183 F C -0.175 175.560 175.800 -0.108 0.000 1.090 183 F CA 0.221 58.178 58.000 -0.071 0.000 1.202 183 F CB 0.859 39.813 39.000 -0.077 0.000 1.113 183 F HN -0.047 nan 8.300 nan 0.000 0.541 184 T N 8.078 122.183 114.554 -0.749 0.000 2.815 184 T HA 0.317 4.667 4.350 0.000 0.000 0.289 184 T C -2.655 171.499 174.700 -0.909 0.000 1.000 184 T CA -1.386 60.350 62.100 -0.605 0.000 0.958 184 T CB 1.322 69.980 68.868 -0.351 0.000 0.944 184 T HN 0.297 nan 8.240 nan 0.000 0.442 185 P HA 0.120 nan 4.420 nan 0.000 0.267 185 P C 0.212 177.301 177.300 -0.352 0.000 1.209 185 P CA -0.462 62.137 63.100 -0.835 0.000 0.763 185 P CB 0.324 31.150 31.700 -1.457 0.000 0.816 186 R N 1.421 121.911 120.500 -0.015 0.000 2.756 186 R HA 0.218 4.558 4.340 0.000 0.000 0.264 186 R C -0.071 176.339 176.300 0.184 0.000 1.026 186 R CA 0.048 56.189 56.100 0.069 0.000 1.121 186 R CB -0.614 29.736 30.300 0.084 0.000 0.999 186 R HN 0.427 nan 8.270 nan 0.000 0.449 187 T N -2.232 112.368 114.554 0.078 0.000 3.331 187 T HA 0.082 4.433 4.350 0.000 0.000 0.282 187 T C -0.488 174.242 174.700 0.050 0.000 1.010 187 T CA -0.605 61.545 62.100 0.085 0.000 0.928 187 T CB -0.102 68.784 68.868 0.030 0.000 1.154 187 T HN 0.765 nan 8.240 nan 0.000 0.516 188 D N -0.017 120.406 120.400 0.038 0.000 2.892 188 D HA 0.137 4.777 4.640 0.000 0.000 0.291 188 D C -0.206 176.088 176.300 -0.010 0.000 1.341 188 D CA -0.457 53.548 54.000 0.008 0.000 0.844 188 D CB -0.268 40.530 40.800 -0.003 0.000 1.093 188 D HN 0.084 nan 8.370 nan 0.000 0.480 189 T N 0.077 114.625 114.554 -0.010 0.000 2.901 189 T HA 0.388 4.738 4.350 0.000 0.000 0.301 189 T C 0.169 174.844 174.700 -0.042 0.000 1.012 189 T CA -0.157 61.910 62.100 -0.055 0.000 1.135 189 T CB 1.614 70.437 68.868 -0.074 0.000 0.936 189 T HN 0.026 nan 8.240 nan 0.000 0.539 190 V N 4.039 123.921 119.914 -0.052 0.000 2.733 190 V HA 0.353 4.473 4.120 0.000 0.000 0.306 190 V C -0.057 176.019 176.094 -0.029 0.000 1.084 190 V CA -1.301 60.980 62.300 -0.033 0.000 0.905 190 V CB 1.838 33.645 31.823 -0.027 0.000 1.010 190 V HN 0.941 nan 8.190 nan 0.000 0.424 191 N N 3.148 121.837 118.700 -0.018 0.000 2.716 191 N HA -0.216 4.524 4.740 0.000 0.000 0.250 191 N C 1.167 176.697 175.510 0.033 0.000 1.033 191 N CA 1.718 54.767 53.050 -0.002 0.000 0.727 191 N CB -1.012 37.474 38.487 -0.001 0.000 0.950 191 N HN 1.743 nan 8.380 nan 0.000 0.541 192 G N -2.289 106.509 108.800 -0.003 0.000 2.155 192 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 192 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 192 G C 0.140 174.950 174.900 -0.150 0.000 0.983 192 G CA 1.158 46.254 45.100 -0.007 0.000 0.676 192 G HN 0.946 nan 8.290 nan 0.000 0.528 193 T N -1.483 112.966 114.554 -0.174 0.000 2.843 193 T HA 0.909 5.259 4.350 0.000 0.000 0.302 193 T C -0.907 173.654 174.700 -0.231 0.000 1.232 193 T CA 0.726 62.629 62.100 -0.327 0.000 1.009 193 T CB 1.598 70.306 68.868 -0.267 0.000 1.254 193 T HN 1.964 nan 8.240 nan 0.000 0.504 194 A N 3.198 125.860 122.820 -0.264 0.000 2.594 194 A HA 0.838 5.158 4.320 0.000 0.000 0.296 194 A C -3.127 174.367 177.584 -0.151 0.000 1.061 194 A CA -1.273 50.672 52.037 -0.154 0.000 0.689 194 A CB 1.412 20.349 19.000 -0.105 0.000 1.280 194 A HN 0.597 nan 8.150 nan 0.000 0.406 195 P HA 0.468 nan 4.420 nan 0.000 0.286 195 P C 0.205 177.472 177.300 -0.054 0.000 1.293 195 P CA 0.064 63.133 63.100 -0.052 0.000 0.770 195 P CB 0.558 32.243 31.700 -0.025 0.000 1.206 196 A N -1.413 121.385 122.820 -0.036 0.000 2.386 196 A HA 0.414 4.734 4.320 0.000 0.000 0.248 196 A C 1.265 178.835 177.584 -0.024 0.000 1.082 196 A CA 0.773 52.791 52.037 -0.031 0.000 0.789 196 A CB -1.806 17.180 19.000 -0.022 0.000 1.025 196 A HN 0.945 nan 8.150 nan 0.000 0.490 197 N N -0.948 117.739 118.700 -0.022 0.000 3.002 197 N HA -0.137 4.603 4.740 0.000 0.000 0.229 197 N C 0.559 176.061 175.510 -0.012 0.000 0.927 197 N CA 2.034 55.075 53.050 -0.015 0.000 0.980 197 N CB -2.687 nan 38.487 nan 0.000 1.077 197 N HN 1.983 nan 8.380 nan 0.000 0.572 198 T N -2.206 112.336 114.554 -0.021 0.000 2.874 198 T HA 0.696 5.046 4.350 0.000 0.000 0.281 198 T C 0.315 175.015 174.700 0.001 0.000 0.994 198 T CA -0.064 62.028 62.100 -0.014 0.000 1.015 198 T CB 2.069 70.902 68.868 -0.057 0.000 1.028 198 T HN 0.903 nan 8.240 nan 0.000 0.523 199 V N 1.951 121.882 119.914 0.028 0.000 2.370 199 V HA 0.462 4.582 4.120 0.000 0.000 0.283 199 V C -0.888 175.285 176.094 0.132 0.000 1.023 199 V CA -0.784 61.523 62.300 0.011 0.000 0.857 199 V CB 0.830 32.635 31.823 -0.029 0.000 0.985 199 V HN 0.910 nan 8.190 nan 0.000 0.443 200 W N 6.236 127.392 121.300 -0.240 0.000 2.642 200 W HA 0.334 4.994 4.660 0.000 0.000 0.304 200 W C 0.276 176.674 176.519 -0.201 0.000 1.023 200 W CA -0.445 56.766 57.345 -0.224 0.000 1.290 200 W CB 0.679 30.049 29.460 -0.150 0.000 1.190 200 W HN 0.903 nan 8.180 nan 0.000 0.374 201 H N 1.651 120.152 119.070 -0.948 0.000 3.080 201 H HA -0.179 4.377 4.556 0.000 0.000 0.254 201 H C 1.138 175.918 175.328 -0.914 0.000 1.179 201 H CA 1.993 57.466 56.048 -0.959 0.000 1.144 201 H CB -1.584 27.849 29.762 -0.548 0.000 1.261 201 H HN 0.440 nan 8.280 nan 0.000 0.333 202 T N -2.627 111.370 114.554 -0.929 0.000 3.111 202 T HA 0.543 4.893 4.350 0.000 0.000 0.284 202 T C 0.921 175.151 174.700 -0.783 0.000 0.983 202 T CA 0.381 62.090 62.100 -0.652 0.000 0.900 202 T CB 1.785 70.482 68.868 -0.284 0.000 1.132 202 T HN 0.715 nan 8.240 nan 0.000 0.531 203 G N 0.534 108.547 108.800 -1.311 0.000 2.328 203 G HA2 0.556 4.516 3.960 0.000 0.000 0.295 203 G HA3 0.556 4.516 3.960 0.000 0.000 0.295 203 G C -1.079 173.672 174.900 -0.248 0.000 1.413 203 G CA -0.439 44.313 45.100 -0.579 0.000 0.817 203 G HN 0.555 nan 8.290 nan 0.000 0.546 204 A N -0.270 122.636 122.820 0.145 0.000 2.531 204 A HA 0.519 4.839 4.320 0.000 0.000 0.236 204 A C 0.407 178.075 177.584 0.141 0.000 1.062 204 A CA 0.417 52.593 52.037 0.231 0.000 0.760 204 A CB -0.164 18.939 19.000 0.171 0.000 0.995 204 A HN 0.674 nan 8.150 nan 0.000 0.501 205 N N 0.270 119.092 118.700 0.203 0.000 2.372 205 N HA 0.570 5.310 4.740 0.000 0.000 0.291 205 N C -0.432 175.196 175.510 0.198 0.000 1.024 205 N CA -0.248 52.927 53.050 0.208 0.000 0.873 205 N CB 1.900 40.560 38.487 0.288 0.000 1.206 205 N HN 0.860 nan 8.380 nan 0.000 0.486 206 A N 1.831 124.743 122.820 0.154 0.000 2.306 206 A HA 0.586 4.906 4.320 0.000 0.000 0.330 206 A C -0.429 177.190 177.584 0.058 0.000 1.146 206 A CA -0.546 51.553 52.037 0.104 0.000 0.827 206 A CB 0.459 19.495 19.000 0.060 0.000 1.178 206 A HN 0.536 nan 8.150 nan 0.000 0.490 207 L N 1.269 122.472 121.223 -0.033 0.000 2.467 207 L HA 0.387 4.727 4.340 0.000 0.000 0.270 207 L C 1.208 177.797 176.870 -0.467 0.000 1.205 207 L CA 0.726 55.339 54.840 -0.378 0.000 0.828 207 L CB 0.401 42.296 42.059 -0.274 0.000 1.101 207 L HN 0.804 nan 8.230 nan 0.000 0.479 208 A N 1.509 123.793 122.820 -0.894 0.000 2.540 208 A HA 0.256 4.576 4.320 0.000 0.000 0.239 208 A C 1.128 178.593 177.584 -0.199 0.000 1.061 208 A CA 0.460 52.291 52.037 -0.342 0.000 0.758 208 A CB -0.022 18.893 19.000 -0.141 0.000 0.991 208 A HN 0.900 nan 8.150 nan 0.000 0.502 209 S N 1.276 116.928 115.700 -0.080 0.000 2.496 209 S HA 0.052 4.522 4.470 0.000 0.000 0.224 209 S C 0.617 175.210 174.600 -0.011 0.000 0.996 209 S CA 0.846 59.023 58.200 -0.038 0.000 0.927 209 S CB -0.121 63.071 63.200 -0.012 0.000 0.774 209 S HN 0.653 nan 8.310 nan 0.000 0.524 210 T N 2.915 117.469 114.554 0.001 0.000 2.770 210 T HA 0.717 5.067 4.350 0.000 0.000 0.283 210 T C -0.017 174.711 174.700 0.047 0.000 0.988 210 T CA -0.430 61.685 62.100 0.025 0.000 0.957 210 T CB 1.419 70.305 68.868 0.030 0.000 0.930 210 T HN 0.458 nan 8.240 nan 0.000 0.443 211 A N 2.082 124.935 122.820 0.055 0.000 2.511 211 A HA 0.564 4.884 4.320 0.000 0.000 0.242 211 A C 1.544 179.166 177.584 0.063 0.000 1.069 211 A CA 0.457 52.544 52.037 0.083 0.000 0.763 211 A CB -0.639 18.409 19.000 0.080 0.000 1.001 211 A HN 1.599 nan 8.150 nan 0.000 0.498 212 G N 1.662 110.496 108.800 0.057 0.000 2.194 212 G HA2 -0.169 3.792 3.960 0.000 0.000 0.236 212 G HA3 -0.169 3.792 3.960 0.000 0.000 0.236 212 G C -0.168 174.733 174.900 0.002 0.000 0.987 212 G CA 0.309 45.411 45.100 0.003 0.000 0.635 212 G HN 0.807 nan 8.290 nan 0.000 0.520 213 D N 2.275 122.709 120.400 0.056 0.000 2.210 213 D HA 0.529 5.169 4.640 0.000 0.000 0.249 213 D C -1.778 174.583 176.300 0.101 0.000 1.078 213 D CA -1.342 52.701 54.000 0.072 0.000 0.875 213 D CB 1.923 42.780 40.800 0.095 0.000 1.175 213 D HN 0.174 nan 8.370 nan 0.000 0.440 214 P HA 0.190 nan 4.420 nan 0.000 0.274 214 P C -1.069 176.160 177.300 -0.118 0.000 1.231 214 P CA -0.253 62.743 63.100 -0.173 0.000 0.790 214 P CB 0.518 32.096 31.700 -0.203 0.000 0.951 215 Y N -1.357 118.628 120.300 -0.525 0.000 2.656 215 Y HA 0.736 5.286 4.550 0.000 0.000 0.334 215 Y C -1.836 173.639 175.900 -0.709 0.000 1.179 215 Y CA -1.437 56.427 58.100 -0.394 0.000 1.050 215 Y CB 0.760 39.197 38.460 -0.038 0.000 1.308 215 Y HN 0.122 nan 8.280 nan 0.000 0.456 216 F N 1.581 121.632 119.950 0.168 0.000 2.588 216 F HA 0.765 5.292 4.527 0.000 0.000 0.310 216 F C -0.873 175.166 175.800 0.398 0.000 1.082 216 F CA -1.215 56.836 58.000 0.085 0.000 0.929 216 F CB 2.288 41.157 39.000 -0.218 0.000 1.254 216 F HN 0.405 nan 8.300 nan 0.000 0.455 217 I N 2.099 123.050 120.570 0.634 0.000 2.468 217 I HA 0.562 4.732 4.170 0.000 0.000 0.285 217 I C -0.397 175.923 176.117 0.338 0.000 1.039 217 I CA -0.907 60.701 61.300 0.514 0.000 1.074 217 I CB 1.757 40.019 38.000 0.436 0.000 1.228 217 I HN 0.768 nan 8.210 nan 0.000 0.436 218 A N 4.767 127.569 122.820 -0.029 0.000 2.388 218 A HA 0.237 4.558 4.320 0.000 0.000 0.257 218 A C 0.275 177.805 177.584 -0.090 0.000 1.095 218 A CA -0.267 51.382 52.037 -0.647 0.000 0.791 218 A CB 0.201 18.314 19.000 -1.478 0.000 1.029 218 A HN 0.758 nan 8.150 nan 0.000 0.489 219 N N 1.066 119.719 118.700 -0.079 0.000 2.332 219 N HA 0.179 4.919 4.740 0.000 0.000 0.274 219 N C 1.232 176.769 175.510 0.045 0.000 1.351 219 N CA 1.859 54.966 53.050 0.095 0.000 0.875 219 N CB -0.140 38.413 38.487 0.110 0.000 1.140 219 N HN 1.456 nan 8.380 nan 0.000 0.489 220 G N 2.768 111.611 108.800 0.071 0.000 2.159 220 G HA2 -0.274 3.686 3.960 0.000 0.000 0.256 220 G HA3 -0.274 3.686 3.960 0.000 0.000 0.256 220 G C 0.502 175.276 174.900 -0.210 0.000 0.977 220 G CA 0.366 45.414 45.100 -0.087 0.000 0.652 220 G HN 0.672 nan 8.290 nan 0.000 0.531 221 W N 0.805 122.097 121.300 -0.014 0.000 3.127 221 W HA 0.536 5.196 4.660 0.000 0.000 0.344 221 W C 1.610 178.151 176.519 0.037 0.000 1.151 221 W CA -0.026 57.299 57.345 -0.033 0.000 1.765 221 W CB 0.542 29.927 29.460 -0.125 0.000 1.085 221 W HN 0.488 nan 8.180 nan 0.000 0.596 222 G N 0.817 109.780 108.800 0.271 0.000 2.535 222 G HA2 0.452 4.412 3.960 0.000 0.000 0.303 222 G HA3 0.452 4.412 3.960 0.000 0.000 0.303 222 G C -2.552 172.446 174.900 0.163 0.000 1.237 222 G CA -1.177 44.077 45.100 0.256 0.000 0.986 222 G HN -0.341 nan 8.290 nan 0.000 0.494 223 P HA 0.258 nan 4.420 nan 0.000 0.268 223 P C -0.600 176.725 177.300 0.041 0.000 1.205 223 P CA 0.153 63.286 63.100 0.055 0.000 0.771 223 P CB 0.774 32.539 31.700 0.108 0.000 0.858 224 K N 1.900 122.233 120.400 -0.112 0.000 2.395 224 K HA 0.607 4.927 4.320 0.000 0.000 0.247 224 K C -1.128 175.305 176.600 -0.278 0.000 0.973 224 K CA -0.634 55.644 56.287 -0.014 0.000 0.828 224 K CB 1.701 34.266 32.500 0.109 0.000 1.272 224 K HN 0.326 nan 8.250 nan 0.000 0.439 225 Y N 0.667 121.048 120.300 0.135 0.000 2.457 225 Y HA 0.382 4.932 4.550 0.000 0.000 0.343 225 Y C -0.963 174.961 175.900 0.039 0.000 0.994 225 Y CA -1.036 57.131 58.100 0.111 0.000 1.031 225 Y CB 1.529 40.014 38.460 0.041 0.000 1.246 225 Y HN 0.321 nan 8.280 nan 0.000 0.449 226 L N 4.659 125.930 121.223 0.081 0.000 2.265 226 L HA 0.491 4.831 4.340 0.000 0.000 0.289 226 L C -0.650 176.172 176.870 -0.080 0.000 1.033 226 L CA -0.221 54.486 54.840 -0.222 0.000 0.814 226 L CB 0.551 42.113 42.059 -0.829 0.000 1.203 226 L HN 0.686 nan 8.230 nan 0.000 0.423 227 N N 2.775 121.455 118.700 -0.033 0.000 2.421 227 N HA 0.257 4.997 4.740 0.000 0.000 0.285 227 N C -0.548 174.963 175.510 0.002 0.000 1.027 227 N CA -0.182 52.864 53.050 -0.006 0.000 0.918 227 N CB 1.670 40.172 38.487 0.026 0.000 1.152 227 N HN 0.697 nan 8.380 nan 0.000 0.485 228 S N 2.507 118.184 115.700 -0.037 0.000 2.663 228 S HA 0.111 4.581 4.470 0.000 0.000 0.243 228 S C 1.185 175.640 174.600 -0.241 0.000 1.009 228 S CA -0.375 57.791 58.200 -0.058 0.000 0.988 228 S CB 0.422 63.660 63.200 0.064 0.000 0.896 228 S HN 0.623 nan 8.310 nan 0.000 0.502 229 Q N 0.306 119.874 119.800 -0.387 0.000 2.187 229 Q HA 0.024 4.364 4.340 0.000 0.000 0.199 229 Q C -0.447 175.039 176.000 -0.857 0.000 0.957 229 Q CA 0.959 56.318 55.803 -0.739 0.000 0.857 229 Q CB 0.019 28.046 28.738 -1.184 0.000 0.929 229 Q HN 0.638 nan 8.270 nan 0.000 0.453 230 Y N -0.278 119.949 120.300 -0.122 0.000 2.477 230 Y HA 0.493 5.043 4.550 0.000 0.000 0.340 230 Y C 0.561 176.339 175.900 -0.204 0.000 0.987 230 Y CA -0.325 57.675 58.100 -0.168 0.000 1.127 230 Y CB 0.723 39.110 38.460 -0.121 0.000 1.139 230 Y HN 0.159 nan 8.280 nan 0.000 0.637 231 G N -0.132 108.541 108.800 -0.212 0.000 2.725 231 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 231 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 231 G C -1.344 173.405 174.900 -0.252 0.000 1.357 231 G CA -1.084 43.869 45.100 -0.245 0.000 0.866 231 G HN 0.163 nan 8.290 nan 0.000 0.548 232 Y N 1.448 121.693 120.300 -0.092 0.000 2.326 232 Y HA 0.618 5.168 4.550 0.000 0.000 0.337 232 Y C 1.010 176.764 175.900 -0.244 0.000 1.023 232 Y CA -0.276 57.665 58.100 -0.265 0.000 1.143 232 Y CB 1.614 39.754 38.460 -0.534 0.000 1.183 232 Y HN 0.568 nan 8.280 nan 0.000 0.485 233 Q N 3.628 123.455 119.800 0.045 0.000 2.347 233 Q HA 0.647 4.987 4.340 0.000 0.000 0.271 233 Q C -1.359 174.652 176.000 0.019 0.000 1.064 233 Q CA -0.735 55.083 55.803 0.025 0.000 0.800 233 Q CB 2.986 31.747 28.738 0.039 0.000 1.304 233 Q HN 0.605 nan 8.270 nan 0.000 0.438 234 I N 2.151 122.744 120.570 0.039 0.000 2.382 234 I HA 0.377 4.547 4.170 0.000 0.000 0.286 234 I C -0.672 175.465 176.117 0.033 0.000 1.002 234 I CA -1.010 60.328 61.300 0.064 0.000 1.135 234 I CB 1.709 39.809 38.000 0.168 0.000 1.288 234 I HN 0.253 nan 8.210 nan 0.000 0.448 235 V N 5.312 125.255 119.914 0.048 0.000 2.427 235 V HA 0.629 4.749 4.120 0.000 0.000 0.286 235 V C 0.359 176.488 176.094 0.058 0.000 1.034 235 V CA -0.548 61.741 62.300 -0.019 0.000 0.893 235 V CB 1.568 33.349 31.823 -0.070 0.000 0.982 235 V HN 0.820 nan 8.190 nan 0.000 0.452 236 A N 7.047 129.827 122.820 -0.066 0.000 2.399 236 A HA 0.770 5.090 4.320 0.000 0.000 0.327 236 A C -2.729 174.721 177.584 -0.224 0.000 1.367 236 A CA -1.716 50.294 52.037 -0.045 0.000 0.842 236 A CB 0.557 19.537 19.000 -0.033 0.000 1.142 236 A HN 0.619 nan 8.150 nan 0.000 0.495 237 P HA 0.182 nan 4.420 nan 0.000 0.268 237 P C -0.050 177.317 177.300 0.111 0.000 1.204 237 P CA 0.152 63.219 63.100 -0.055 0.000 0.768 237 P CB 0.342 32.071 31.700 0.047 0.000 0.842 238 F N 1.187 121.083 119.950 -0.090 0.000 2.557 238 F HA 0.188 4.715 4.527 0.000 0.000 0.278 238 F C 0.675 176.495 175.800 0.033 0.000 1.051 238 F CA 0.291 58.177 58.000 -0.190 0.000 1.357 238 F CB 0.139 38.680 39.000 -0.764 0.000 1.104 238 F HN -0.022 nan 8.300 nan 0.000 0.654 239 V N 0.801 120.792 119.914 0.128 0.000 2.623 239 V HA 0.473 4.593 4.120 0.000 0.000 0.304 239 V C -0.064 175.951 176.094 -0.132 0.000 1.054 239 V CA -0.609 61.700 62.300 0.014 0.000 0.882 239 V CB 1.703 33.380 31.823 -0.243 0.000 1.002 239 V HN 0.264 nan 8.190 nan 0.000 0.424 240 T N 1.505 116.000 114.554 -0.098 0.000 2.841 240 T HA 0.720 5.070 4.350 0.000 0.000 0.276 240 T C 1.315 175.935 174.700 -0.133 0.000 1.003 240 T CA 0.094 62.121 62.100 -0.121 0.000 0.995 240 T CB 1.917 70.746 68.868 -0.066 0.000 1.260 240 T HN 0.764 nan 8.240 nan 0.000 0.581 241 A N 0.305 123.069 122.820 -0.094 0.000 2.024 241 A HA 0.017 4.337 4.320 0.000 0.000 0.220 241 A C 2.309 179.879 177.584 -0.025 0.000 1.164 241 A CA 2.313 54.313 52.037 -0.062 0.000 0.643 241 A CB -1.857 17.123 19.000 -0.034 0.000 0.806 241 A HN 0.906 nan 8.150 nan 0.000 0.451 242 T N -0.138 114.406 114.554 -0.017 0.000 2.746 242 T HA -0.161 4.189 4.350 0.000 0.000 0.267 242 T C 2.034 176.758 174.700 0.039 0.000 1.039 242 T CA 1.978 64.083 62.100 0.008 0.000 1.142 242 T CB -0.203 68.664 68.868 -0.003 0.000 0.866 242 T HN 0.617 nan 8.240 nan 0.000 0.444 243 Q N 0.497 120.327 119.800 0.051 0.000 2.204 243 Q HA 0.378 4.718 4.340 0.000 0.000 0.198 243 Q C 2.437 178.566 176.000 0.215 0.000 0.946 243 Q CA 1.050 56.955 55.803 0.169 0.000 0.859 243 Q CB -0.362 28.543 28.738 0.280 0.000 0.946 243 Q HN 0.508 nan 8.270 nan 0.000 0.474 244 A N -0.009 122.820 122.820 0.016 0.000 1.930 244 A HA -0.121 4.199 4.320 0.000 0.000 0.215 244 A C 0.756 178.410 177.584 0.117 0.000 1.176 244 A CA 0.876 52.901 52.037 -0.019 0.000 0.632 244 A CB -0.109 18.669 19.000 -0.370 0.000 0.819 244 A HN 0.382 nan 8.150 nan 0.000 0.445 245 Q N -1.057 118.786 119.800 0.072 0.000 1.795 245 Q HA -0.298 4.042 4.340 0.000 0.000 0.404 245 Q C 0.824 176.879 176.000 0.092 0.000 0.847 245 Q CA 1.432 57.283 55.803 0.080 0.000 0.799 245 Q CB -1.151 27.646 28.738 0.099 0.000 3.822 245 Q HN 0.826 nan 8.270 nan 0.000 0.742 246 D N 0.294 120.754 120.400 0.100 0.000 2.309 246 D HA -0.130 4.510 4.640 0.000 0.000 0.212 246 D C 1.536 177.917 176.300 0.134 0.000 0.968 246 D CA 1.898 55.958 54.000 0.100 0.000 0.882 246 D CB -0.572 40.276 40.800 0.081 0.000 0.918 246 D HN 0.677 nan 8.370 nan 0.000 0.503 247 T N -1.800 112.870 114.554 0.193 0.000 2.977 247 T HA -0.238 4.112 4.350 0.000 0.000 0.271 247 T C 0.998 175.871 174.700 0.288 0.000 1.105 247 T CA 0.731 62.988 62.100 0.261 0.000 1.116 247 T CB -0.700 68.413 68.868 0.408 0.000 0.878 247 T HN 0.179 nan 8.240 nan 0.000 0.509 248 N N 1.351 120.176 118.700 0.209 0.000 2.681 248 N HA -0.183 4.557 4.740 0.000 0.000 0.259 248 N C -0.659 174.989 175.510 0.230 0.000 1.066 248 N CA 1.010 54.156 53.050 0.160 0.000 0.717 248 N CB -1.981 36.588 38.487 0.136 0.000 0.885 248 N HN 0.984 nan 8.380 nan 0.000 0.547 249 Y N -2.350 117.943 120.300 -0.011 0.000 2.689 249 Y HA 0.758 5.308 4.550 0.000 0.000 0.333 249 Y C -0.658 175.190 175.900 -0.087 0.000 1.208 249 Y CA -0.462 57.608 58.100 -0.051 0.000 1.055 249 Y CB 0.550 38.968 38.460 -0.069 0.000 1.304 249 Y HN 0.185 nan 8.280 nan 0.000 0.455 250 T N 0.977 115.472 114.554 -0.098 0.000 2.907 250 T HA 0.764 5.114 4.350 0.000 0.000 0.292 250 T C -1.724 172.923 174.700 -0.088 0.000 1.043 250 T CA -0.654 61.331 62.100 -0.192 0.000 1.003 250 T CB 2.084 70.894 68.868 -0.098 0.000 1.084 250 T HN 1.026 nan 8.240 nan 0.000 0.483 251 L N 1.529 122.687 121.223 -0.108 0.000 2.445 251 L HA 0.853 5.193 4.340 0.000 0.000 0.262 251 L C -0.761 176.023 176.870 -0.143 0.000 0.974 251 L CA 0.257 55.058 54.840 -0.066 0.000 0.822 251 L CB 2.108 44.193 42.059 0.043 0.000 1.339 251 L HN 1.357 nan 8.230 nan 0.000 0.409 252 S N 0.577 116.117 115.700 -0.267 0.000 2.663 252 S HA 0.666 5.136 4.470 0.000 0.000 0.264 252 S C -0.925 173.285 174.600 -0.650 0.000 1.112 252 S CA -0.247 57.557 58.200 -0.660 0.000 0.823 252 S CB 0.963 63.938 63.200 -0.377 0.000 1.111 252 S HN 1.013 nan 8.310 nan 0.000 0.476 253 T N -0.400 113.705 114.554 -0.749 0.000 2.895 253 T HA 0.779 5.129 4.350 0.000 0.000 0.283 253 T C -0.393 174.134 174.700 -0.289 0.000 1.014 253 T CA -0.792 61.069 62.100 -0.398 0.000 1.037 253 T CB 0.636 69.358 68.868 -0.244 0.000 1.006 253 T HN 0.698 nan 8.240 nan 0.000 0.468 254 I N 2.279 122.692 120.570 -0.262 0.000 2.389 254 I HA 0.367 4.537 4.170 0.000 0.000 0.288 254 I C 0.057 176.044 176.117 -0.217 0.000 0.999 254 I CA -0.796 60.351 61.300 -0.255 0.000 1.129 254 I CB 1.982 39.753 38.000 -0.383 0.000 1.288 254 I HN 0.639 nan 8.210 nan 0.000 0.444 255 S N 7.194 122.805 115.700 -0.150 0.000 2.608 255 S HA 0.758 5.228 4.470 0.000 0.000 0.291 255 S C -0.369 174.130 174.600 -0.168 0.000 1.146 255 S CA -0.670 57.391 58.200 -0.232 0.000 1.043 255 S CB 1.543 64.666 63.200 -0.127 0.000 1.037 255 S HN 0.468 nan 8.310 nan 0.000 0.520 256 M N 2.039 121.488 119.600 -0.252 0.000 2.378 256 M HA 0.367 4.847 4.480 0.000 0.000 0.289 256 M C -0.116 176.173 176.300 -0.019 0.000 1.136 256 M CA -0.620 54.623 55.300 -0.095 0.000 0.917 256 M CB 2.304 34.876 32.600 -0.047 0.000 1.669 256 M HN 0.699 nan 8.290 nan 0.000 0.461 257 S N 0.537 116.132 115.700 -0.175 0.000 2.661 257 S HA 0.606 5.076 4.470 0.000 0.000 0.265 257 S C 0.380 175.049 174.600 0.114 0.000 1.225 257 S CA -0.435 57.667 58.200 -0.163 0.000 0.986 257 S CB 0.762 63.517 63.200 -0.743 0.000 1.008 257 S HN 0.765 nan 8.310 nan 0.000 0.565 258 T N -1.067 113.658 114.554 0.285 0.000 2.726 258 T HA 0.378 4.728 4.350 0.000 0.000 0.294 258 T C 0.016 174.778 174.700 0.104 0.000 1.013 258 T CA -0.512 61.726 62.100 0.230 0.000 0.996 258 T CB -0.136 68.903 68.868 0.286 0.000 1.016 258 T HN 0.623 nan 8.240 nan 0.000 0.529 259 T N 3.084 117.619 114.554 -0.033 0.000 2.756 259 T HA 0.487 4.838 4.350 0.000 0.000 0.290 259 T C -2.347 172.147 174.700 -0.343 0.000 0.985 259 T CA -0.830 61.143 62.100 -0.212 0.000 0.955 259 T CB 0.885 69.626 68.868 -0.212 0.000 0.930 259 T HN 0.512 nan 8.240 nan 0.000 0.451 260 P HA 0.132 nan 4.420 nan 0.000 0.269 260 P C 0.926 177.972 177.300 -0.423 0.000 1.215 260 P CA -0.373 62.309 63.100 -0.697 0.000 0.780 260 P CB 0.513 31.493 31.700 -1.200 0.000 0.898 261 S N -0.199 115.311 115.700 -0.316 0.000 2.440 261 S HA -0.179 4.291 4.470 0.000 0.000 0.238 261 S C 1.578 176.043 174.600 -0.225 0.000 1.010 261 S CA 1.604 59.667 58.200 -0.228 0.000 0.972 261 S CB -1.562 61.542 63.200 -0.160 0.000 0.774 261 S HN 0.666 nan 8.310 nan 0.000 0.501 262 T N -0.630 113.764 114.554 -0.268 0.000 3.148 262 T HA 0.301 4.651 4.350 0.000 0.000 0.253 262 T C 0.253 174.817 174.700 -0.225 0.000 1.134 262 T CA -0.165 61.801 62.100 -0.224 0.000 1.051 262 T CB -0.420 68.312 68.868 -0.226 0.000 0.959 262 T HN 0.194 nan 8.240 nan 0.000 0.525 263 V N 1.420 121.180 119.914 -0.257 0.000 2.588 263 V HA 0.390 4.510 4.120 0.000 0.000 0.304 263 V C 0.075 176.050 176.094 -0.199 0.000 1.042 263 V CA -0.917 61.250 62.300 -0.222 0.000 0.877 263 V CB 1.848 33.516 31.823 -0.257 0.000 0.996 263 V HN 0.274 nan 8.190 nan 0.000 0.425 264 T N 4.191 118.648 114.554 -0.161 0.000 2.761 264 T HA 0.267 4.617 4.350 0.000 0.000 0.296 264 T C 0.149 174.732 174.700 -0.194 0.000 0.934 264 T CA -0.083 61.913 62.100 -0.173 0.000 1.091 264 T CB 0.919 69.695 68.868 -0.154 0.000 0.896 264 T HN 0.407 nan 8.240 nan 0.000 0.515 265 V N 8.889 128.663 119.914 -0.233 0.000 2.493 265 V HA 0.102 4.222 4.120 0.000 0.000 0.292 265 V C -1.300 174.584 176.094 -0.349 0.000 1.016 265 V CA -1.204 60.934 62.300 -0.270 0.000 1.097 265 V CB -0.206 31.480 31.823 -0.230 0.000 0.947 265 V HN 0.750 nan 8.190 nan 0.000 0.479 266 P HA 0.167 nan 4.420 nan 0.000 0.272 266 P C -0.329 176.514 177.300 -0.762 0.000 1.230 266 P CA -0.211 62.416 63.100 -0.789 0.000 0.788 266 P CB 0.631 31.471 31.700 -1.434 0.000 0.949 267 T N 1.915 116.010 114.554 -0.766 0.000 2.779 267 T HA 0.362 4.712 4.350 0.000 0.000 0.280 267 T C -0.680 173.550 174.700 -0.783 0.000 0.987 267 T CA -0.036 61.712 62.100 -0.588 0.000 0.966 267 T CB 0.276 68.936 68.868 -0.347 0.000 0.933 267 T HN 0.323 nan 8.240 nan 0.000 0.442 268 W N 1.368 122.312 121.300 -0.593 0.000 2.647 268 W HA 0.692 5.352 4.660 0.000 0.000 0.353 268 W C 0.410 176.589 176.519 -0.568 0.000 1.080 268 W CA -0.687 56.230 57.345 -0.714 0.000 1.208 268 W CB 1.525 30.404 29.460 -0.968 0.000 1.396 268 W HN 0.478 nan 8.180 nan 0.000 0.573 269 S N 1.643 117.185 115.700 -0.264 0.000 2.584 269 S HA 0.645 5.115 4.470 0.000 0.000 0.280 269 S C -1.718 172.660 174.600 -0.370 0.000 1.162 269 S CA -0.675 57.458 58.200 -0.111 0.000 0.951 269 S CB 0.023 63.174 63.200 -0.081 0.000 1.108 269 S HN 0.268 nan 8.310 nan 0.000 0.464 270 F N 3.714 123.809 119.950 0.241 0.000 2.588 270 F HA 0.521 5.048 4.527 0.000 0.000 0.314 270 F C -1.747 174.137 175.800 0.139 0.000 1.069 270 F CA -1.871 56.241 58.000 0.187 0.000 0.931 270 F CB 1.753 40.877 39.000 0.208 0.000 1.260 270 F HN 0.317 nan 8.300 nan 0.000 0.465 271 P HA 0.065 nan 4.420 nan 0.000 0.221 271 P C 0.361 177.766 177.300 0.176 0.000 1.150 271 P CA 0.752 63.965 63.100 0.188 0.000 0.800 271 P CB 0.243 32.038 31.700 0.159 0.000 0.787 272 G N -0.640 108.282 108.800 0.202 0.000 2.410 272 G HA2 0.563 4.524 3.960 0.000 0.000 0.330 272 G HA3 0.563 4.524 3.960 0.000 0.000 0.330 272 G C -0.553 174.427 174.900 0.133 0.000 1.142 272 G CA -0.292 44.901 45.100 0.155 0.000 0.902 272 G HN 0.228 nan 8.290 nan 0.000 0.491 273 A N -0.681 122.191 122.820 0.087 0.000 2.466 273 A HA 0.521 4.841 4.320 0.000 0.000 0.238 273 A C 0.807 178.428 177.584 0.061 0.000 1.074 273 A CA 0.505 52.526 52.037 -0.027 0.000 0.774 273 A CB -0.438 18.536 19.000 -0.045 0.000 1.015 273 A HN 1.985 nan 8.150 nan 0.000 0.498 274 C N -1.173 118.029 119.300 -0.163 0.000 3.171 274 C HA 1.008 5.468 4.460 0.000 0.000 0.308 274 C C -0.172 174.614 174.990 -0.339 0.000 1.334 274 C CA -0.083 58.799 59.018 -0.227 0.000 1.473 274 C CB 0.930 28.497 27.740 -0.288 0.000 1.866 274 C HN 2.119 nan 8.230 nan 0.000 0.465 275 A N 0.741 123.283 122.820 -0.464 0.000 2.606 275 A HA 0.992 5.312 4.320 0.000 0.000 0.293 275 A C -1.214 176.140 177.584 -0.383 0.000 1.082 275 A CA -0.385 51.428 52.037 -0.374 0.000 0.685 275 A CB 1.320 20.303 19.000 -0.028 0.000 1.284 275 A HN 2.248 nan 8.150 nan 0.000 0.408 276 F N -0.916 118.842 119.950 -0.318 0.000 2.631 276 F HA 0.793 5.320 4.527 0.000 0.000 0.308 276 F C -0.932 174.720 175.800 -0.247 0.000 1.097 276 F CA -0.694 57.143 58.000 -0.272 0.000 0.952 276 F CB 1.755 40.650 39.000 -0.174 0.000 1.307 276 F HN 0.691 nan 8.300 nan 0.000 0.450 277 Q N 2.851 122.659 119.800 0.014 0.000 2.325 277 Q HA 0.617 4.957 4.340 0.000 0.000 0.270 277 Q C -1.639 174.354 176.000 -0.011 0.000 1.020 277 Q CA -0.951 54.789 55.803 -0.105 0.000 0.785 277 Q CB 2.345 30.960 28.738 -0.206 0.000 1.259 277 Q HN 0.824 nan 8.270 nan 0.000 0.452 278 V N 4.526 124.442 119.914 0.004 0.000 2.599 278 V HA -0.058 4.062 4.120 0.000 0.000 0.300 278 V C 0.722 176.785 176.094 -0.053 0.000 1.034 278 V CA 0.314 62.613 62.300 -0.002 0.000 1.115 278 V CB 1.194 33.020 31.823 0.006 0.000 0.934 278 V HN 0.892 nan 8.190 nan 0.000 0.485 279 Q N 2.535 122.333 119.800 -0.004 0.000 2.387 279 Q HA 0.238 4.578 4.340 0.000 0.000 0.208 279 Q C 0.664 176.716 176.000 0.086 0.000 0.935 279 Q CA 0.585 56.425 55.803 0.060 0.000 0.891 279 Q CB 0.737 29.565 28.738 0.150 0.000 1.007 279 Q HN 0.905 nan 8.270 nan 0.000 0.548 280 E N -1.073 119.181 120.200 0.091 0.000 2.340 280 E HA 0.474 4.824 4.350 0.000 0.000 0.273 280 E C -0.444 176.217 176.600 0.102 0.000 0.891 280 E CA -0.048 56.429 56.400 0.129 0.000 0.757 280 E CB 1.684 31.518 29.700 0.223 0.000 1.231 280 E HN 0.202 nan 8.360 nan 0.000 0.439 281 G N 2.434 111.303 108.800 0.115 0.000 2.548 281 G HA2 -0.148 3.812 3.960 0.000 0.000 0.208 281 G HA3 -0.148 3.812 3.960 0.000 0.000 0.208 281 G C -1.098 173.833 174.900 0.051 0.000 1.308 281 G CA -0.433 44.725 45.100 0.097 0.000 0.924 281 G HN 0.590 nan 8.290 nan 0.000 0.540 282 R N -0.874 119.646 120.500 0.032 0.000 2.518 282 R HA 0.557 4.897 4.340 0.000 0.000 0.296 282 R C -1.123 175.165 176.300 -0.020 0.000 1.080 282 R CA -0.707 55.399 56.100 0.010 0.000 0.922 282 R CB 2.282 32.589 30.300 0.011 0.000 1.184 282 R HN 0.501 nan 8.270 nan 0.000 0.445 283 V N 3.649 123.546 119.914 -0.028 0.000 2.448 283 V HA 0.361 4.481 4.120 0.000 0.000 0.295 283 V C 0.043 176.083 176.094 -0.091 0.000 1.025 283 V CA -0.899 61.365 62.300 -0.059 0.000 0.859 283 V CB 2.182 33.989 31.823 -0.027 0.000 0.988 283 V HN 0.419 nan 8.190 nan 0.000 0.431 284 V N 5.367 125.104 119.914 -0.296 0.000 2.439 284 V HA 0.517 4.637 4.120 0.000 0.000 0.282 284 V C -0.118 175.899 176.094 -0.129 0.000 1.039 284 V CA -0.369 61.726 62.300 -0.342 0.000 0.913 284 V CB 1.818 33.136 31.823 -0.842 0.000 0.983 284 V HN 0.601 nan 8.190 nan 0.000 0.460 285 V N 5.274 125.206 119.914 0.030 0.000 2.588 285 V HA 0.523 4.643 4.120 0.000 0.000 0.304 285 V C -0.610 175.570 176.094 0.143 0.000 1.042 285 V CA -0.333 62.074 62.300 0.177 0.000 0.877 285 V CB 1.935 33.890 31.823 0.220 0.000 0.996 285 V HN 0.983 nan 8.190 nan 0.000 0.425 286 Q N 5.985 125.913 119.800 0.213 0.000 2.320 286 Q HA 0.600 4.940 4.340 0.000 0.000 0.268 286 Q C -1.620 174.523 176.000 0.237 0.000 1.023 286 Q CA -0.464 55.455 55.803 0.193 0.000 0.744 286 Q CB 1.580 30.426 28.738 0.180 0.000 1.246 286 Q HN 0.779 nan 8.270 nan 0.000 0.462 287 I N 3.641 124.332 120.570 0.201 0.000 2.406 287 I HA 0.468 4.638 4.170 0.000 0.000 0.290 287 I C 1.086 177.360 176.117 0.262 0.000 0.999 287 I CA -0.413 61.011 61.300 0.208 0.000 1.124 287 I CB 1.563 39.593 38.000 0.049 0.000 1.289 287 I HN 0.955 nan 8.210 nan 0.000 0.441 288 G N 5.119 114.065 108.800 0.243 0.000 2.690 288 G HA2 -0.426 3.534 3.960 0.000 0.000 0.334 288 G HA3 -0.426 3.534 3.960 0.000 0.000 0.334 288 G C 0.678 175.695 174.900 0.195 0.000 1.250 288 G CA 1.105 46.341 45.100 0.226 0.000 0.994 288 G HN 0.758 nan 8.290 nan 0.000 0.549 289 D N -0.373 120.140 120.400 0.188 0.000 2.339 289 D HA 0.220 4.860 4.640 0.000 0.000 0.217 289 D C 0.657 176.933 176.300 -0.039 0.000 1.050 289 D CA -0.021 53.992 54.000 0.020 0.000 0.856 289 D CB -0.032 40.707 40.800 -0.102 0.000 0.922 289 D HN 0.379 nan 8.370 nan 0.000 0.518 290 Y N 0.536 120.874 120.300 0.063 0.000 2.300 290 Y HA 0.527 5.077 4.550 0.000 0.000 0.328 290 Y C 1.004 176.939 175.900 0.058 0.000 1.270 290 Y CA -1.059 57.077 58.100 0.060 0.000 1.352 290 Y CB 0.689 39.188 38.460 0.065 0.000 1.286 290 Y HN -0.136 nan 8.280 nan 0.000 0.536 291 A N 1.555 124.496 122.820 0.201 0.000 2.445 291 A HA 0.537 4.857 4.320 0.000 0.000 0.242 291 A C 0.198 177.867 177.584 0.142 0.000 1.075 291 A CA -0.220 51.898 52.037 0.136 0.000 0.777 291 A CB -0.461 18.602 19.000 0.104 0.000 1.013 291 A HN 0.891 nan 8.150 nan 0.000 0.493 292 A N 2.057 124.947 122.820 0.116 0.000 2.498 292 A HA 0.521 4.841 4.320 0.000 0.000 0.239 292 A C 0.550 178.179 177.584 0.075 0.000 1.068 292 A CA 0.602 52.701 52.037 0.103 0.000 0.766 292 A CB -0.143 18.924 19.000 0.111 0.000 1.003 292 A HN 0.907 nan 8.150 nan 0.000 0.497 293 T N 1.526 116.110 114.554 0.049 0.000 2.916 293 T HA 0.405 4.755 4.350 0.000 0.000 0.298 293 T C -0.698 174.001 174.700 -0.001 0.000 1.031 293 T CA -0.473 61.645 62.100 0.029 0.000 0.993 293 T CB 1.417 70.301 68.868 0.027 0.000 1.045 293 T HN 0.748 nan 8.240 nan 0.000 0.454 294 E N 2.661 122.858 120.200 -0.004 0.000 2.174 294 E HA 0.484 4.834 4.350 0.000 0.000 0.282 294 E C -1.183 175.413 176.600 -0.008 0.000 0.992 294 E CA -0.671 55.715 56.400 -0.022 0.000 0.803 294 E CB 0.601 30.290 29.700 -0.019 0.000 1.090 294 E HN 0.268 nan 8.360 nan 0.000 0.396 295 L N 3.330 124.551 121.223 -0.004 0.000 2.322 295 L HA 0.584 4.925 4.340 0.000 0.000 0.279 295 L C 0.619 177.492 176.870 0.005 0.000 1.036 295 L CA -0.066 54.775 54.840 0.000 0.000 0.807 295 L CB 1.867 43.937 42.059 0.019 0.000 1.226 295 L HN 0.664 nan 8.230 nan 0.000 0.433 296 G N -0.102 108.698 108.800 -0.001 0.000 3.175 296 G HA2 0.490 4.450 3.960 0.000 0.000 0.255 296 G HA3 0.490 4.450 3.960 0.000 0.000 0.255 296 G C -0.991 173.900 174.900 -0.015 0.000 1.352 296 G CA -0.694 44.411 45.100 0.010 0.000 1.037 296 G HN 0.513 nan 8.290 nan 0.000 0.556 297 S N -0.374 115.330 115.700 0.006 0.000 2.885 297 S HA 0.321 4.791 4.470 0.000 0.000 0.334 297 S C 1.515 175.996 174.600 -0.198 0.000 1.224 297 S CA 0.888 59.068 58.200 -0.032 0.000 1.080 297 S CB 0.208 63.445 63.200 0.061 0.000 0.801 297 S HN 2.222 nan 8.310 nan 0.000 0.510 298 G N 2.645 111.193 108.800 -0.420 0.000 2.205 298 G HA2 -0.242 3.718 3.960 0.000 0.000 0.261 298 G HA3 -0.242 3.718 3.960 0.000 0.000 0.261 298 G C -0.295 174.230 174.900 -0.625 0.000 0.980 298 G CA 0.060 44.577 45.100 -0.971 0.000 0.632 298 G HN 0.677 nan 8.290 nan 0.000 0.533 299 D N 0.226 120.434 120.400 -0.321 0.000 2.414 299 D HA 0.459 5.099 4.640 0.000 0.000 0.242 299 D C 0.434 176.545 176.300 -0.315 0.000 1.129 299 D CA 0.277 54.126 54.000 -0.252 0.000 0.885 299 D CB 1.739 42.463 40.800 -0.128 0.000 1.198 299 D HN 0.216 nan 8.370 nan 0.000 0.437 300 V N 1.120 120.820 119.914 -0.357 0.000 2.540 300 V HA 0.655 4.775 4.120 0.000 0.000 0.302 300 V C -0.017 175.794 176.094 -0.471 0.000 1.035 300 V CA -0.879 61.173 62.300 -0.413 0.000 0.873 300 V CB 1.703 33.299 31.823 -0.378 0.000 0.992 300 V HN 0.677 nan 8.190 nan 0.000 0.428 301 A N 4.604 126.968 122.820 -0.761 0.000 2.330 301 A HA 0.878 5.198 4.320 0.000 0.000 0.327 301 A C -1.261 175.875 177.584 -0.747 0.000 1.155 301 A CA -0.415 51.134 52.037 -0.814 0.000 0.803 301 A CB 1.018 19.372 19.000 -1.077 0.000 1.208 301 A HN 0.829 nan 8.150 nan 0.000 0.477 302 F N 2.627 122.054 119.950 -0.871 0.000 2.507 302 F HA 0.757 5.284 4.527 0.000 0.000 0.325 302 F C -1.082 174.397 175.800 -0.535 0.000 1.116 302 F CA -0.954 56.601 58.000 -0.741 0.000 0.930 302 F CB 1.334 39.725 39.000 -1.016 0.000 1.146 302 F HN 0.393 nan 8.300 nan 0.000 0.447 303 I N 7.928 127.684 120.570 -1.357 0.000 2.411 303 I HA 0.373 4.543 4.170 0.000 0.000 0.284 303 I C -2.426 173.091 176.117 -1.001 0.000 1.012 303 I CA -2.182 58.547 61.300 -0.952 0.000 1.119 303 I CB 1.726 39.261 38.000 -0.774 0.000 1.261 303 I HN 0.435 nan 8.210 nan 0.000 0.448 304 P HA 0.077 nan 4.420 nan 0.000 0.269 304 P C 0.317 177.563 177.300 -0.090 0.000 1.209 304 P CA -0.180 62.775 63.100 -0.242 0.000 0.776 304 P CB 0.535 32.245 31.700 0.017 0.000 0.876 305 G N 1.125 109.926 108.800 0.001 0.000 2.432 305 G HA2 0.320 4.280 3.960 0.000 0.000 0.239 305 G HA3 0.320 4.280 3.960 0.000 0.000 0.239 305 G C 1.036 175.999 174.900 0.105 0.000 1.291 305 G CA 0.238 45.390 45.100 0.086 0.000 0.863 305 G HN 0.867 nan 8.290 nan 0.000 0.560 306 G N -0.232 108.650 108.800 0.137 0.000 2.184 306 G HA2 -0.214 3.746 3.960 0.000 0.000 0.264 306 G HA3 -0.214 3.746 3.960 0.000 0.000 0.264 306 G C 0.328 175.297 174.900 0.116 0.000 0.975 306 G CA 0.461 45.628 45.100 0.113 0.000 0.642 306 G HN 1.250 nan 8.290 nan 0.000 0.536 307 V N 1.173 121.173 119.914 0.144 0.000 2.481 307 V HA 0.420 4.540 4.120 0.000 0.000 0.286 307 V C 0.612 176.853 176.094 0.245 0.000 1.042 307 V CA -0.770 61.624 62.300 0.157 0.000 0.928 307 V CB 1.696 33.595 31.823 0.127 0.000 0.986 307 V HN 0.386 nan 8.190 nan 0.000 0.462 308 E N 4.193 124.509 120.200 0.192 0.000 2.354 308 E HA 0.492 4.842 4.350 0.000 0.000 0.269 308 E C -0.980 175.810 176.600 0.317 0.000 1.036 308 E CA -0.016 56.491 56.400 0.178 0.000 0.876 308 E CB 1.048 30.785 29.700 0.061 0.000 1.009 308 E HN 0.565 nan 8.360 nan 0.000 0.416 309 F N -0.489 119.554 119.950 0.154 0.000 2.645 309 F HA 0.644 5.171 4.527 0.000 0.000 0.310 309 F C -1.236 174.715 175.800 0.252 0.000 1.102 309 F CA -1.230 56.888 58.000 0.197 0.000 0.952 309 F CB 1.404 40.534 39.000 0.217 0.000 1.326 309 F HN 0.082 nan 8.300 nan 0.000 0.456 310 K N 1.789 122.408 120.400 0.364 0.000 2.464 310 K HA 0.582 4.902 4.320 0.000 0.000 0.253 310 K C -1.997 174.858 176.600 0.425 0.000 0.933 310 K CA -0.920 55.503 56.287 0.228 0.000 0.801 310 K CB 2.821 35.380 32.500 0.099 0.000 1.271 310 K HN 0.801 nan 8.250 nan 0.000 0.430 311 Y N -0.006 120.462 120.300 0.279 0.000 2.588 311 Y HA 0.713 5.263 4.550 0.000 0.000 0.343 311 Y C -1.430 174.582 175.900 0.187 0.000 1.065 311 Y CA -1.369 56.842 58.100 0.185 0.000 1.038 311 Y CB 1.135 39.697 38.460 0.170 0.000 1.297 311 Y HN 0.629 nan 8.280 nan 0.000 0.467 312 Y N -0.898 119.454 120.300 0.085 0.000 2.641 312 Y HA 0.673 5.223 4.550 0.000 0.000 0.333 312 Y C -1.367 174.571 175.900 0.064 0.000 1.174 312 Y CA -1.456 56.631 58.100 -0.022 0.000 1.057 312 Y CB 1.182 39.590 38.460 -0.087 0.000 1.322 312 Y HN 0.807 nan 8.280 nan 0.000 0.457 313 S N 0.970 116.795 115.700 0.208 0.000 2.475 313 S HA 0.234 4.704 4.470 0.000 0.000 0.281 313 S C 0.544 175.257 174.600 0.188 0.000 1.198 313 S CA -0.163 58.103 58.200 0.110 0.000 1.063 313 S CB 1.140 64.392 63.200 0.088 0.000 0.972 313 S HN 0.853 nan 8.310 nan 0.000 0.486 314 E N 4.558 124.805 120.200 0.078 0.000 2.250 314 E HA 0.294 4.644 4.350 0.000 0.000 0.192 314 E C 0.666 177.260 176.600 -0.010 0.000 0.986 314 E CA 0.604 57.060 56.400 0.094 0.000 0.849 314 E CB 0.025 29.756 29.700 0.052 0.000 0.797 314 E HN 0.754 nan 8.360 nan 0.000 0.482 315 A N -0.381 122.443 122.820 0.007 0.000 2.332 315 A HA 0.180 4.500 4.320 0.000 0.000 0.258 315 A C -0.010 177.627 177.584 0.087 0.000 1.087 315 A CA -0.325 51.712 52.037 -0.000 0.000 0.802 315 A CB -0.034 19.017 19.000 0.085 0.000 1.042 315 A HN 0.320 nan 8.150 nan 0.000 0.489 316 Y N -0.241 120.199 120.300 0.233 0.000 2.403 316 Y HA 0.049 4.599 4.550 0.000 0.000 0.291 316 Y C 0.381 176.551 175.900 0.450 0.000 1.143 316 Y CA 1.515 59.795 58.100 0.301 0.000 1.257 316 Y CB -0.241 38.369 38.460 0.250 0.000 0.984 316 Y HN 0.509 nan 8.280 nan 0.000 0.550 317 F N -0.757 119.397 119.950 0.341 0.000 2.605 317 F HA 0.575 5.102 4.527 0.000 0.000 0.320 317 F C -0.874 175.044 175.800 0.196 0.000 1.159 317 F CA -0.977 57.211 58.000 0.314 0.000 0.999 317 F CB 1.110 40.255 39.000 0.242 0.000 1.258 317 F HN -0.391 nan 8.300 nan 0.000 0.464 318 S N 4.949 120.432 115.700 -0.362 0.000 2.599 318 S HA 0.664 5.134 4.470 0.000 0.000 0.287 318 S C -1.581 172.704 174.600 -0.524 0.000 1.105 318 S CA -0.976 57.062 58.200 -0.270 0.000 0.899 318 S CB 2.282 65.417 63.200 -0.108 0.000 1.100 318 S HN 0.662 nan 8.310 nan 0.000 0.482 319 K N 1.588 121.844 120.400 -0.239 0.000 2.513 319 K HA 0.656 4.976 4.320 0.000 0.000 0.251 319 K C -1.346 175.188 176.600 -0.111 0.000 0.939 319 K CA -0.640 55.539 56.287 -0.179 0.000 0.793 319 K CB 1.480 33.977 32.500 -0.005 0.000 1.241 319 K HN 0.560 nan 8.250 nan 0.000 0.431 320 V N 1.409 121.219 119.914 -0.173 0.000 3.074 320 V HA 0.668 4.788 4.120 0.000 0.000 0.314 320 V C -1.378 174.616 176.094 -0.166 0.000 1.117 320 V CA -1.154 61.053 62.300 -0.155 0.000 1.014 320 V CB 1.711 33.373 31.823 -0.268 0.000 1.057 320 V HN 0.713 nan 8.190 nan 0.000 0.438 321 L N 3.407 124.532 121.223 -0.163 0.000 2.272 321 L HA 0.682 5.022 4.340 0.000 0.000 0.289 321 L C -0.926 175.871 176.870 -0.122 0.000 1.032 321 L CA -0.234 54.451 54.840 -0.259 0.000 0.810 321 L CB 0.837 42.626 42.059 -0.450 0.000 1.205 321 L HN 0.793 nan 8.230 nan 0.000 0.422 322 F N 5.876 125.650 119.950 -0.294 0.000 2.482 322 F HA 0.685 5.212 4.527 0.000 0.000 0.331 322 F C -1.175 174.454 175.800 -0.286 0.000 1.115 322 F CA -0.644 57.198 58.000 -0.263 0.000 0.955 322 F CB 1.697 40.503 39.000 -0.322 0.000 1.136 322 F HN 0.318 nan 8.300 nan 0.000 0.452 323 V N 5.594 124.800 119.914 -1.180 0.000 2.656 323 V HA 0.766 4.886 4.120 0.000 0.000 0.307 323 V C -1.387 173.906 176.094 -1.335 0.000 1.051 323 V CA -0.131 61.545 62.300 -1.041 0.000 0.893 323 V CB 1.913 33.168 31.823 -0.945 0.000 0.999 323 V HN 0.902 nan 8.190 nan 0.000 0.426 324 S N 4.390 119.636 115.700 -0.757 0.000 2.571 324 S HA 0.541 5.011 4.470 0.000 0.000 0.284 324 S C -0.634 173.924 174.600 -0.069 0.000 1.128 324 S CA -0.226 57.728 58.200 -0.411 0.000 0.970 324 S CB 1.814 64.918 63.200 -0.159 0.000 1.039 324 S HN 1.232 nan 8.310 nan 0.000 0.485 325 S N 3.465 119.232 115.700 0.112 0.000 2.499 325 S HA 0.688 5.158 4.470 0.000 0.000 0.275 325 S C 0.576 175.259 174.600 0.138 0.000 1.257 325 S CA 0.933 59.256 58.200 0.206 0.000 1.050 325 S CB -0.477 62.886 63.200 0.272 0.000 0.937 325 S HN 2.060 nan 8.310 nan 0.000 0.490 326 G N 2.968 111.850 108.800 0.137 0.000 2.525 326 G HA2 -0.132 3.829 3.960 0.000 0.000 0.685 326 G HA3 -0.132 3.829 3.960 0.000 0.000 0.685 326 G C 0.399 175.335 174.900 0.061 0.000 1.290 326 G CA 0.029 45.191 45.100 0.103 0.000 0.915 326 G HN 1.526 nan 8.290 nan 0.000 0.548 327 S N -1.791 113.939 115.700 0.049 0.000 2.503 327 S HA 0.299 4.769 4.470 0.000 0.000 0.215 327 S C 0.687 175.287 174.600 -0.001 0.000 1.003 327 S CA 1.306 59.514 58.200 0.013 0.000 0.910 327 S CB 0.458 63.670 63.200 0.020 0.000 0.790 327 S HN 0.522 nan 8.310 nan 0.000 0.514 328 D N 1.567 121.984 120.400 0.028 0.000 2.891 328 D HA 0.446 5.086 4.640 0.000 0.000 0.312 328 D C 0.687 176.966 176.300 -0.034 0.000 1.354 328 D CA -0.170 53.850 54.000 0.032 0.000 0.838 328 D CB 0.586 41.452 40.800 0.110 0.000 1.117 328 D HN 0.462 nan 8.370 nan 0.000 0.473 329 G N 0.060 108.723 108.800 -0.229 0.000 2.570 329 G HA2 0.112 4.072 3.960 0.000 0.000 0.276 329 G HA3 0.112 4.072 3.960 0.000 0.000 0.276 329 G C 1.117 175.409 174.900 -1.013 0.000 1.346 329 G CA -0.540 44.114 45.100 -0.744 0.000 1.034 329 G HN 0.245 nan 8.290 nan 0.000 0.512 330 L N 0.277 120.662 121.223 -1.397 0.000 1.997 330 L HA -0.200 4.140 4.340 0.000 0.000 0.216 330 L C 2.687 179.070 176.870 -0.813 0.000 1.074 330 L CA 3.185 57.369 54.840 -1.093 0.000 0.763 330 L CB -0.705 40.758 42.059 -0.994 0.000 0.890 330 L HN 0.742 nan 8.230 nan 0.000 0.434 331 D N -1.442 118.438 120.400 -0.868 0.000 2.104 331 D HA -0.298 4.342 4.640 0.000 0.000 0.194 331 D C 2.033 178.115 176.300 -0.363 0.000 0.994 331 D CA 1.647 55.275 54.000 -0.621 0.000 0.830 331 D CB -0.684 39.813 40.800 -0.505 0.000 0.959 331 D HN 0.506 nan 8.370 nan 0.000 0.452 332 Q N 0.582 120.211 119.800 -0.285 0.000 2.124 332 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 332 Q C 1.981 177.888 176.000 -0.155 0.000 0.977 332 Q CA 1.452 57.133 55.803 -0.203 0.000 0.850 332 Q CB -0.534 28.118 28.738 -0.143 0.000 0.901 332 Q HN 0.347 nan 8.270 nan 0.000 0.429 333 N N -0.366 118.250 118.700 -0.141 0.000 2.084 333 N HA -0.150 4.590 4.740 0.000 0.000 0.190 333 N C 1.704 177.214 175.510 0.001 0.000 1.030 333 N CA 1.419 54.471 53.050 0.003 0.000 0.849 333 N CB -0.135 38.424 38.487 0.120 0.000 1.012 333 N HN 0.342 nan 8.380 nan 0.000 0.423 334 L N 0.488 121.652 121.223 -0.099 0.000 2.046 334 L HA -0.146 4.195 4.340 0.000 0.000 0.208 334 L C 2.552 179.388 176.870 -0.056 0.000 1.077 334 L CA 0.778 55.596 54.840 -0.036 0.000 0.747 334 L CB -0.533 41.462 42.059 -0.108 0.000 0.896 334 L HN -0.009 nan 8.230 nan 0.000 0.432 335 V N 0.344 120.167 119.914 -0.152 0.000 2.255 335 V HA -0.305 3.815 4.120 0.000 0.000 0.247 335 V C 2.220 178.214 176.094 -0.167 0.000 1.051 335 V CA 2.055 64.205 62.300 -0.250 0.000 1.018 335 V CB -0.656 30.869 31.823 -0.496 0.000 0.641 335 V HN 0.509 nan 8.190 nan 0.000 0.445 336 N N 0.750 119.380 118.700 -0.117 0.000 2.289 336 N HA -0.103 4.637 4.740 0.000 0.000 0.184 336 N C 1.642 177.154 175.510 0.003 0.000 1.016 336 N CA 1.503 54.524 53.050 -0.048 0.000 0.872 336 N CB -0.489 37.987 38.487 -0.019 0.000 0.973 336 N HN 0.549 nan 8.380 nan 0.000 0.433 337 G N -0.992 107.821 108.800 0.022 0.000 3.042 337 G HA2 0.314 4.274 3.960 0.000 0.000 0.212 337 G HA3 0.314 4.274 3.960 0.000 0.000 0.212 337 G C 0.633 175.544 174.900 0.018 0.000 1.166 337 G CA 0.324 45.443 45.100 0.032 0.000 0.767 337 G HN 0.407 nan 8.290 nan 0.000 0.546 338 G N -0.286 108.535 108.800 0.035 0.000 3.107 338 G HA2 0.650 4.610 3.960 0.000 0.000 0.232 338 G HA3 0.650 4.610 3.960 0.000 0.000 0.232 338 G C -0.714 174.259 174.900 0.122 0.000 1.339 338 G CA -0.642 44.495 45.100 0.062 0.000 1.033 338 G HN 0.368 nan 8.290 nan 0.000 0.567 339 E N -0.891 119.409 120.200 0.165 0.000 2.410 339 E HA 0.424 4.774 4.350 0.000 0.000 0.269 339 E C -1.125 175.618 176.600 0.240 0.000 0.937 339 E CA -0.773 55.744 56.400 0.195 0.000 0.793 339 E CB 1.902 31.682 29.700 0.133 0.000 1.314 339 E HN 0.390 nan 8.360 nan 0.000 0.447 340 E N 0.874 121.163 120.200 0.149 0.000 2.413 340 E HA 0.044 4.394 4.350 0.000 0.000 0.263 340 E C -1.115 175.569 176.600 0.141 0.000 1.015 340 E CA 0.109 56.482 56.400 -0.045 0.000 0.916 340 E CB 0.887 30.546 29.700 -0.067 0.000 0.947 340 E HN 0.366 nan 8.360 nan 0.000 0.440 341 W N 1.779 122.946 121.300 -0.221 0.000 3.129 341 W HA 0.187 4.847 4.660 0.000 0.000 0.333 341 W C -0.750 175.686 176.519 -0.138 0.000 1.141 341 W CA -0.560 56.707 57.345 -0.130 0.000 1.224 341 W CB 2.010 31.423 29.460 -0.079 0.000 1.393 341 W HN 0.354 nan 8.180 nan 0.000 0.499 342 S N 2.795 118.070 115.700 -0.709 0.000 2.602 342 S HA 0.105 4.575 4.470 0.000 0.000 0.240 342 S C -0.103 174.138 174.600 -0.598 0.000 0.992 342 S CA -0.003 57.882 58.200 -0.525 0.000 0.971 342 S CB 0.483 63.434 63.200 -0.415 0.000 0.855 342 S HN 0.322 nan 8.310 nan 0.000 0.481 343 S N 0.574 115.786 115.700 -0.813 0.000 2.549 343 S HA 0.411 4.881 4.470 0.000 0.000 0.280 343 S C 0.932 175.507 174.600 -0.041 0.000 1.109 343 S CA -0.698 57.230 58.200 -0.452 0.000 0.905 343 S CB 1.502 64.391 63.200 -0.519 0.000 1.081 343 S HN 0.113 nan 8.310 nan 0.000 0.477 344 V N 1.381 121.274 119.914 -0.035 0.000 3.217 344 V HA 0.285 4.405 4.120 0.000 0.000 0.264 344 V C 0.772 176.960 176.094 0.156 0.000 1.135 344 V CA 0.557 62.907 62.300 0.083 0.000 1.142 344 V CB -0.564 31.251 31.823 -0.014 0.000 0.754 344 V HN 0.526 nan 8.190 nan 0.000 0.484 345 S N 1.018 116.760 115.700 0.068 0.000 2.608 345 S HA 0.759 5.229 4.470 0.000 0.000 0.291 345 S C -0.409 174.292 174.600 0.169 0.000 1.146 345 S CA -0.508 57.654 58.200 -0.064 0.000 1.043 345 S CB 1.229 64.296 63.200 -0.222 0.000 1.037 345 S HN 0.521 nan 8.310 nan 0.000 0.520 346 F N 0.285 120.316 119.950 0.136 0.000 2.411 346 F HA 0.741 5.268 4.527 0.000 0.000 0.324 346 F C -2.606 173.052 175.800 -0.236 0.000 1.086 346 F CA -3.162 54.746 58.000 -0.153 0.000 1.028 346 F CB -1.516 37.299 39.000 -0.310 0.000 1.284 346 F HN 0.238 nan 8.300 nan 0.000 0.501 347 P HA 0.127 nan 4.420 nan 0.000 0.266 347 P C 0.081 177.334 177.300 -0.079 0.000 1.193 347 P CA 0.233 63.223 63.100 -0.184 0.000 0.770 347 P CB 0.719 32.205 31.700 -0.357 0.000 0.836 348 A N 2.024 124.803 122.820 -0.068 0.000 2.119 348 A HA -0.020 4.300 4.320 0.000 0.000 0.217 348 A C 0.464 177.966 177.584 -0.136 0.000 1.153 348 A CA 1.059 53.039 52.037 -0.094 0.000 0.692 348 A CB -0.357 18.594 19.000 -0.082 0.000 0.799 348 A HN 0.542 nan 8.150 nan 0.000 0.458 349 D N -2.131 118.217 120.400 -0.087 0.000 2.457 349 D HA 0.353 4.993 4.640 0.000 0.000 0.240 349 D C -0.675 175.642 176.300 0.028 0.000 1.041 349 D CA -0.505 53.443 54.000 -0.087 0.000 0.861 349 D CB 0.778 41.588 40.800 0.017 0.000 1.394 349 D HN 0.372 nan 8.370 nan 0.000 0.473 350 W N 0.000 121.402 121.300 0.169 0.000 2.388 350 W HA 0.000 4.660 4.660 0.000 0.000 0.303 350 W CA 0.000 57.383 57.345 0.064 0.000 1.226 350 W CB 0.000 29.423 29.460 -0.062 0.000 1.126 350 W HN 0.000 nan 8.180 nan 0.000 0.535