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 1pvr_1_A DATA FIRST_RESID 18 DATA SEQUENCE ATSDEVRKNL MDMFRDRQAF SEHTWKMLLS VCRSWAAWCK LNNRKWFPAE DATA SEQUENCE PEDVRDYLLY LQARGLAVKT IQQHLGQLNM LHRRSGLPRP SDSNAVSLVM DATA SEQUENCE RRIRKENVDA GERAKQALAF ERTDFDQVRS LMENSDRCQD IRNLAFLGIA DATA SEQUENCE YNTLLRLAEI ARIRVKDISR TDGGRMLIHI GRTKTLVSTA GVEKALSLGV DATA SEQUENCE TKLVERWISV SGVADDPNNY LFCRVRKNGV AAPSATSQLS NSALGGIFGA DATA SEQUENCE THRLIYGAKD DSGQRYLAWS GHSARVGAAR DMARAGVSIP EIMQAGGWTN DATA SEQUENCE VNIVMNYIRN LDSETGAMVR LLED 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.564 177.584 -0.033 0.000 1.274 18 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 18 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 19 T N -3.290 111.248 114.554 -0.027 0.000 2.903 19 T HA 0.570 4.920 4.350 0.000 0.000 0.299 19 T C 0.872 175.559 174.700 -0.023 0.000 1.093 19 T CA 0.340 62.425 62.100 -0.024 0.000 1.002 19 T CB 1.621 70.483 68.868 -0.011 0.000 1.127 19 T HN 0.809 nan 8.240 nan 0.000 0.488 20 S N 0.423 116.109 115.700 -0.024 0.000 2.440 20 S HA -0.155 4.315 4.470 0.000 0.000 0.238 20 S C 1.244 175.849 174.600 0.008 0.000 1.010 20 S CA 1.628 59.820 58.200 -0.013 0.000 0.972 20 S CB -0.748 62.446 63.200 -0.011 0.000 0.774 20 S HN 0.717 nan 8.310 nan 0.000 0.501 21 D N 0.424 120.828 120.400 0.007 0.000 2.162 21 D HA -0.034 4.606 4.640 0.000 0.000 0.203 21 D C 1.921 178.233 176.300 0.021 0.000 0.967 21 D CA 0.909 54.917 54.000 0.014 0.000 0.840 21 D CB -0.085 40.720 40.800 0.010 0.000 0.972 21 D HN 0.599 nan 8.370 nan 0.000 0.482 22 E N 0.289 120.499 120.200 0.017 0.000 2.047 22 E HA -0.117 4.233 4.350 0.000 0.000 0.191 22 E C 2.292 178.914 176.600 0.037 0.000 0.987 22 E CA 0.523 56.936 56.400 0.023 0.000 0.799 22 E CB 0.212 29.920 29.700 0.014 0.000 0.752 22 E HN -0.015 nan 8.360 nan 0.000 0.449 23 V N 1.012 120.949 119.914 0.037 0.000 2.343 23 V HA -0.272 3.848 4.120 0.000 0.000 0.247 23 V C 2.400 178.547 176.094 0.088 0.000 1.051 23 V CA 2.033 64.375 62.300 0.071 0.000 1.036 23 V CB -0.471 31.394 31.823 0.071 0.000 0.654 23 V HN 0.227 nan 8.190 nan 0.000 0.451 24 R N 0.658 121.198 120.500 0.067 0.000 2.081 24 R HA -0.259 4.081 4.340 0.000 0.000 0.235 24 R C 2.330 178.665 176.300 0.058 0.000 1.131 24 R CA 2.220 58.356 56.100 0.061 0.000 0.960 24 R CB -0.270 30.055 30.300 0.041 0.000 0.856 24 R HN 0.417 nan 8.270 nan 0.000 0.436 25 K N 0.832 121.263 120.400 0.052 0.000 2.026 25 K HA -0.119 4.201 4.320 0.000 0.000 0.208 25 K C 1.715 178.357 176.600 0.071 0.000 1.048 25 K CA 2.023 58.342 56.287 0.053 0.000 0.929 25 K CB -0.265 32.261 32.500 0.043 0.000 0.713 25 K HN 0.236 nan 8.250 nan 0.000 0.439 26 N N 0.523 119.269 118.700 0.077 0.000 2.069 26 N HA -0.149 4.591 4.740 0.000 0.000 0.191 26 N C 1.779 177.360 175.510 0.117 0.000 1.031 26 N CA 1.669 54.775 53.050 0.094 0.000 0.852 26 N CB -0.262 38.280 38.487 0.091 0.000 1.018 26 N HN 0.217 nan 8.380 nan 0.000 0.423 27 L N 0.528 121.819 121.223 0.114 0.000 2.141 27 L HA -0.029 4.311 4.340 0.000 0.000 0.209 27 L C 2.331 179.291 176.870 0.149 0.000 1.094 27 L CA 0.763 55.681 54.840 0.129 0.000 0.763 27 L CB -0.321 41.795 42.059 0.094 0.000 0.908 27 L HN 0.123 nan 8.230 nan 0.000 0.437 28 M N -0.830 118.837 119.600 0.113 0.000 2.229 28 M HA -0.156 4.324 4.480 0.000 0.000 0.264 28 M C 1.610 178.004 176.300 0.156 0.000 1.063 28 M CA 1.252 56.620 55.300 0.114 0.000 1.114 28 M CB -0.450 32.188 32.600 0.064 0.000 1.387 28 M HN 0.148 nan 8.290 nan 0.000 0.420 29 D N 0.589 121.072 120.400 0.139 0.000 2.097 29 D HA -0.123 4.518 4.640 0.000 0.000 0.195 29 D C 2.046 178.459 176.300 0.189 0.000 0.989 29 D CA 1.272 55.356 54.000 0.139 0.000 0.827 29 D CB -0.172 40.698 40.800 0.117 0.000 0.966 29 D HN 0.319 nan 8.370 nan 0.000 0.456 30 M N -0.535 119.202 119.600 0.229 0.000 2.080 30 M HA -0.190 4.290 4.480 0.000 0.000 0.260 30 M C 2.199 178.695 176.300 0.328 0.000 1.068 30 M CA 1.229 56.722 55.300 0.321 0.000 1.109 30 M CB -0.416 32.389 32.600 0.343 0.000 1.342 30 M HN 0.007 nan 8.290 nan 0.000 0.405 31 F N 0.579 120.604 119.950 0.126 0.000 2.146 31 F HA -0.170 4.357 4.527 0.000 0.000 0.298 31 F C 2.642 178.456 175.800 0.023 0.000 1.096 31 F CA 1.610 59.622 58.000 0.020 0.000 1.275 31 F CB -0.381 38.605 39.000 -0.025 0.000 1.008 31 F HN 0.029 nan 8.300 nan 0.000 0.480 32 R N 0.051 120.721 120.500 0.284 0.000 2.127 32 R HA -0.145 4.195 4.340 0.000 0.000 0.238 32 R C 0.034 176.381 176.300 0.077 0.000 1.134 32 R CA 1.913 58.122 56.100 0.181 0.000 0.975 32 R CB -0.325 30.063 30.300 0.148 0.000 0.865 32 R HN 0.163 nan 8.270 nan 0.000 0.447 33 D N -0.033 120.420 120.400 0.088 0.000 3.010 33 D HA 0.065 4.705 4.640 0.000 0.000 0.347 33 D C 0.454 176.831 176.300 0.129 0.000 1.340 33 D CA -0.137 53.904 54.000 0.068 0.000 0.858 33 D CB 0.655 41.494 40.800 0.066 0.000 1.111 33 D HN 0.380 nan 8.370 nan 0.000 0.482 34 R N -0.163 120.375 120.500 0.064 0.000 2.235 34 R HA -0.008 4.332 4.340 0.000 0.000 0.213 34 R C 0.970 177.493 176.300 0.371 0.000 1.059 34 R CA 0.529 56.769 56.100 0.233 0.000 0.997 34 R CB -0.227 29.783 30.300 -0.484 0.000 0.884 34 R HN 0.122 nan 8.270 nan 0.000 0.462 35 Q N 0.835 120.701 119.800 0.111 0.000 2.387 35 Q HA 0.145 4.485 4.340 0.000 0.000 0.211 35 Q C 1.091 177.104 176.000 0.022 0.000 0.952 35 Q CA 0.448 56.300 55.803 0.083 0.000 0.957 35 Q CB 0.604 29.347 28.738 0.007 0.000 1.002 35 Q HN 0.469 nan 8.270 nan 0.000 0.502 36 A N -0.055 122.741 122.820 -0.041 0.000 2.218 36 A HA 0.198 4.519 4.320 0.000 0.000 0.209 36 A C 0.062 177.188 177.584 -0.763 0.000 1.168 36 A CA 0.311 52.097 52.037 -0.419 0.000 0.804 36 A CB 0.350 19.012 19.000 -0.564 0.000 0.834 36 A HN 0.188 nan 8.150 nan 0.000 0.482 37 F N -0.854 119.167 119.950 0.119 0.000 2.603 37 F HA 0.459 4.986 4.527 0.000 0.000 0.317 37 F C 0.746 176.617 175.800 0.119 0.000 1.066 37 F CA -0.867 57.143 58.000 0.016 0.000 0.941 37 F CB 1.464 40.292 39.000 -0.286 0.000 1.291 37 F HN 0.005 nan 8.300 nan 0.000 0.472 38 S N -0.331 115.525 115.700 0.261 0.000 2.593 38 S HA 0.128 4.598 4.470 0.000 0.000 0.269 38 S C 0.874 175.637 174.600 0.271 0.000 1.334 38 S CA -0.179 58.148 58.200 0.211 0.000 1.015 38 S CB 0.793 64.105 63.200 0.186 0.000 0.912 38 S HN 0.819 nan 8.310 nan 0.000 0.541 39 E N 0.418 120.719 120.200 0.168 0.000 2.265 39 E HA -0.234 4.116 4.350 0.000 0.000 0.196 39 E C 1.257 177.912 176.600 0.092 0.000 0.996 39 E CA 1.217 57.704 56.400 0.146 0.000 0.832 39 E CB -0.471 29.214 29.700 -0.026 0.000 0.756 39 E HN 0.786 nan 8.360 nan 0.000 0.491 40 H N 0.956 120.104 119.070 0.132 0.000 2.389 40 H HA -0.026 4.530 4.556 0.000 0.000 0.299 40 H C 2.009 177.371 175.328 0.057 0.000 1.081 40 H CA 1.887 57.984 56.048 0.082 0.000 1.345 40 H CB -0.161 29.635 29.762 0.057 0.000 1.393 40 H HN 0.255 nan 8.280 nan 0.000 0.520 41 T N -0.046 114.599 114.554 0.151 0.000 2.737 41 T HA -0.179 4.172 4.350 0.000 0.000 0.265 41 T C 1.946 176.584 174.700 -0.103 0.000 1.038 41 T CA 1.180 63.258 62.100 -0.038 0.000 1.144 41 T CB -0.516 68.261 68.868 -0.153 0.000 0.866 41 T HN 0.435 nan 8.240 nan 0.000 0.434 42 W N 1.926 123.226 121.300 -0.001 0.000 2.338 42 W HA -0.096 4.565 4.660 0.000 0.000 0.304 42 W C 2.525 179.032 176.519 -0.020 0.000 1.212 42 W CA 0.507 57.834 57.345 -0.030 0.000 1.264 42 W CB -0.088 29.360 29.460 -0.020 0.000 1.142 42 W HN 0.042 nan 8.180 nan 0.000 0.512 43 K N -0.454 120.084 120.400 0.230 0.000 2.020 43 K HA -0.210 4.110 4.320 0.000 0.000 0.212 43 K C 1.750 178.406 176.600 0.093 0.000 1.050 43 K CA 1.519 57.892 56.287 0.143 0.000 0.929 43 K CB -0.956 31.625 32.500 0.135 0.000 0.714 43 K HN 0.208 nan 8.250 nan 0.000 0.443 44 M N 0.336 119.972 119.600 0.060 0.000 2.229 44 M HA -0.086 4.395 4.480 0.000 0.000 0.264 44 M C 2.285 178.564 176.300 -0.036 0.000 1.063 44 M CA 0.822 56.123 55.300 0.002 0.000 1.114 44 M CB -0.996 31.594 32.600 -0.017 0.000 1.387 44 M HN 0.063 nan 8.290 nan 0.000 0.420 45 L N 0.659 121.858 121.223 -0.040 0.000 1.994 45 L HA -0.178 4.162 4.340 0.000 0.000 0.208 45 L C 2.123 179.009 176.870 0.027 0.000 1.071 45 L CA 1.675 56.485 54.840 -0.050 0.000 0.745 45 L CB -0.861 41.130 42.059 -0.114 0.000 0.892 45 L HN 0.116 nan 8.230 nan 0.000 0.431 46 L N -0.680 120.597 121.223 0.090 0.000 2.012 46 L HA -0.199 4.141 4.340 0.000 0.000 0.210 46 L C 2.825 179.712 176.870 0.028 0.000 1.073 46 L CA 1.994 56.878 54.840 0.074 0.000 0.748 46 L CB -1.614 40.499 42.059 0.091 0.000 0.891 46 L HN 0.433 nan 8.230 nan 0.000 0.431 47 S N -0.856 114.859 115.700 0.024 0.000 2.359 47 S HA -0.193 4.277 4.470 0.000 0.000 0.223 47 S C 2.078 176.675 174.600 -0.005 0.000 1.039 47 S CA 1.774 59.982 58.200 0.014 0.000 1.042 47 S CB -0.255 62.953 63.200 0.013 0.000 0.915 47 S HN 0.213 nan 8.310 nan 0.000 0.439 48 V N 0.878 120.746 119.914 -0.078 0.000 2.343 48 V HA -0.217 3.903 4.120 0.000 0.000 0.247 48 V C 2.615 178.743 176.094 0.058 0.000 1.051 48 V CA 1.861 64.081 62.300 -0.135 0.000 1.036 48 V CB -1.069 30.603 31.823 -0.252 0.000 0.654 48 V HN 0.669 nan 8.190 nan 0.000 0.451 49 C N -0.369 118.962 119.300 0.052 0.000 2.425 49 C HA -0.120 4.340 4.460 0.000 0.000 0.277 49 C C 2.910 177.862 174.990 -0.063 0.000 1.280 49 C CA 0.833 59.892 59.018 0.067 0.000 1.744 49 C CB -1.174 26.577 27.740 0.019 0.000 1.989 49 C HN 0.495 nan 8.230 nan 0.000 0.491 50 R N 0.569 121.039 120.500 -0.051 0.000 2.092 50 R HA -0.120 4.220 4.340 0.000 0.000 0.231 50 R C 2.522 178.832 176.300 0.017 0.000 1.119 50 R CA 1.651 57.708 56.100 -0.072 0.000 0.970 50 R CB -0.479 29.804 30.300 -0.029 0.000 0.864 50 R HN 0.592 nan 8.270 nan 0.000 0.440 51 S N 0.617 116.401 115.700 0.140 0.000 2.355 51 S HA -0.175 4.295 4.470 0.000 0.000 0.222 51 S C 1.734 176.545 174.600 0.352 0.000 1.031 51 S CA 0.881 59.263 58.200 0.304 0.000 0.993 51 S CB -0.369 63.116 63.200 0.475 0.000 0.859 51 S HN 0.630 nan 8.310 nan 0.000 0.453 52 W N 2.083 123.401 121.300 0.030 0.000 2.358 52 W HA -0.100 4.560 4.660 0.000 0.000 0.303 52 W C 2.195 178.699 176.519 -0.025 0.000 1.208 52 W CA 1.303 58.487 57.345 -0.269 0.000 1.274 52 W CB -0.747 28.499 29.460 -0.356 0.000 1.138 52 W HN 0.471 nan 8.180 nan 0.000 0.515 53 A N 1.446 124.088 122.820 -0.297 0.000 1.877 53 A HA -0.083 4.237 4.320 0.000 0.000 0.216 53 A C 2.220 179.609 177.584 -0.325 0.000 1.186 53 A CA 2.737 54.458 52.037 -0.526 0.000 0.620 53 A CB -1.379 17.141 19.000 -0.799 0.000 0.822 53 A HN 0.376 nan 8.150 nan 0.000 0.443 54 A N -1.299 121.422 122.820 -0.165 0.000 1.851 54 A HA -0.214 4.107 4.320 0.000 0.000 0.216 54 A C 2.020 179.550 177.584 -0.090 0.000 1.195 54 A CA 1.720 53.703 52.037 -0.091 0.000 0.622 54 A CB -1.196 17.809 19.000 0.009 0.000 0.831 54 A HN 0.877 nan 8.150 nan 0.000 0.444 55 W N 0.214 121.399 121.300 -0.192 0.000 2.321 55 W HA -0.293 4.367 4.660 0.000 0.000 0.306 55 W C 2.369 178.693 176.519 -0.325 0.000 1.217 55 W CA 2.031 59.227 57.345 -0.249 0.000 1.257 55 W CB -0.704 28.665 29.460 -0.152 0.000 1.145 55 W HN 0.391 nan 8.180 nan 0.000 0.509 56 C N 0.394 119.505 119.300 -0.315 0.000 2.432 56 C HA -0.183 4.277 4.460 0.000 0.000 0.277 56 C C 2.828 177.562 174.990 -0.428 0.000 1.249 56 C CA 1.530 60.252 59.018 -0.493 0.000 1.725 56 C CB -1.326 26.096 27.740 -0.529 0.000 2.028 56 C HN 0.357 nan 8.230 nan 0.000 0.477 57 K N 0.290 120.509 120.400 -0.303 0.000 2.001 57 K HA -0.220 4.100 4.320 0.000 0.000 0.214 57 K C 1.976 178.417 176.600 -0.266 0.000 1.050 57 K CA 1.716 57.870 56.287 -0.221 0.000 0.934 57 K CB -0.611 31.788 32.500 -0.167 0.000 0.718 57 K HN 0.321 nan 8.250 nan 0.000 0.443 58 L N 2.221 123.260 121.223 -0.308 0.000 1.978 58 L HA -0.224 4.116 4.340 0.000 0.000 0.218 58 L C 1.196 177.813 176.870 -0.420 0.000 1.075 58 L CA 1.954 56.602 54.840 -0.320 0.000 0.767 58 L CB -0.744 41.116 42.059 -0.331 0.000 0.890 58 L HN 0.263 nan 8.230 nan 0.000 0.434 59 N N 1.045 119.313 118.700 -0.721 0.000 2.416 59 N HA -0.028 4.712 4.740 0.000 0.000 0.215 59 N C -0.502 174.706 175.510 -0.503 0.000 1.208 59 N CA 0.335 52.936 53.050 -0.748 0.000 0.834 59 N CB -0.440 37.249 38.487 -1.330 0.000 1.072 59 N HN 0.488 nan 8.380 nan 0.000 0.472 60 N N 1.957 120.446 118.700 -0.351 0.000 2.688 60 N HA -0.177 4.563 4.740 0.000 0.000 0.258 60 N C -0.658 174.746 175.510 -0.176 0.000 1.016 60 N CA 0.909 53.830 53.050 -0.215 0.000 0.747 60 N CB -0.503 37.896 38.487 -0.147 0.000 0.895 60 N HN 0.478 nan 8.380 nan 0.000 0.543 61 R N 0.348 120.730 120.500 -0.196 0.000 2.869 61 R HA 0.465 4.805 4.340 0.000 0.000 0.263 61 R C -0.029 176.251 176.300 -0.033 0.000 1.066 61 R CA -0.853 55.192 56.100 -0.091 0.000 0.960 61 R CB 1.357 31.624 30.300 -0.056 0.000 1.221 61 R HN 0.018 nan 8.270 nan 0.000 0.474 62 K N 1.937 122.368 120.400 0.051 0.000 2.227 62 K HA 0.166 4.486 4.320 0.000 0.000 0.280 62 K C 0.689 177.414 176.600 0.208 0.000 1.041 62 K CA -0.392 55.954 56.287 0.099 0.000 0.905 62 K CB 0.825 33.365 32.500 0.067 0.000 1.068 62 K HN 0.662 nan 8.250 nan 0.000 0.470 63 W N 5.611 126.969 121.300 0.096 0.000 3.003 63 W HA 0.109 4.769 4.660 0.000 0.000 0.257 63 W C -0.838 176.100 176.519 0.699 0.000 1.308 63 W CA -0.099 57.403 57.345 0.262 0.000 1.529 63 W CB 0.117 29.516 29.460 -0.102 0.000 1.115 63 W HN 0.345 nan 8.180 nan 0.000 0.659 64 F N 3.053 122.707 119.950 -0.494 0.000 2.722 64 F HA 0.506 5.033 4.527 0.000 0.000 0.336 64 F C -2.783 172.821 175.800 -0.327 0.000 1.216 64 F CA -2.752 54.894 58.000 -0.590 0.000 1.065 64 F CB 0.581 38.728 39.000 -1.423 0.000 1.325 64 F HN -0.365 nan 8.300 nan 0.000 0.524 65 P HA 0.458 nan 4.420 nan 0.000 0.275 65 P C -1.094 176.303 177.300 0.161 0.000 1.228 65 P CA -0.362 62.550 63.100 -0.314 0.000 0.786 65 P CB 1.078 32.603 31.700 -0.292 0.000 0.927 66 A N 1.907 125.030 122.820 0.505 0.000 2.409 66 A HA 0.154 4.474 4.320 0.000 0.000 0.267 66 A C 0.337 177.982 177.584 0.101 0.000 1.127 66 A CA -0.187 52.048 52.037 0.329 0.000 0.795 66 A CB -0.209 18.766 19.000 -0.043 0.000 1.061 66 A HN 0.509 nan 8.150 nan 0.000 0.502 67 E N 4.729 125.040 120.200 0.185 0.000 2.167 67 E HA 0.201 4.551 4.350 0.000 0.000 0.284 67 E C -1.570 175.083 176.600 0.089 0.000 1.016 67 E CA -2.041 54.424 56.400 0.108 0.000 0.817 67 E CB 1.119 30.897 29.700 0.131 0.000 1.080 67 E HN 0.432 nan 8.360 nan 0.000 0.397 68 P HA -0.253 nan 4.420 nan 0.000 0.222 68 P C 0.698 178.031 177.300 0.055 0.000 1.154 68 P CA 1.390 64.494 63.100 0.006 0.000 0.874 68 P CB 0.413 32.111 31.700 -0.003 0.000 0.787 69 E N -0.320 119.936 120.200 0.093 0.000 2.072 69 E HA -0.122 4.228 4.350 0.000 0.000 0.190 69 E C 1.755 178.474 176.600 0.199 0.000 0.982 69 E CA 0.937 57.409 56.400 0.121 0.000 0.803 69 E CB -0.650 29.116 29.700 0.111 0.000 0.755 69 E HN 0.374 nan 8.360 nan 0.000 0.453 70 D N 0.659 121.227 120.400 0.281 0.000 2.097 70 D HA -0.106 4.535 4.640 0.000 0.000 0.197 70 D C 2.157 178.737 176.300 0.466 0.000 0.984 70 D CA 0.746 55.042 54.000 0.494 0.000 0.826 70 D CB -0.376 40.809 40.800 0.643 0.000 0.973 70 D HN 0.001 nan 8.370 nan 0.000 0.460 71 V N 1.268 121.346 119.914 0.273 0.000 2.568 71 V HA -0.246 3.874 4.120 0.000 0.000 0.253 71 V C 2.521 178.660 176.094 0.075 0.000 1.072 71 V CA 1.611 63.920 62.300 0.014 0.000 1.084 71 V CB -0.536 31.153 31.823 -0.224 0.000 0.676 71 V HN 0.134 nan 8.190 nan 0.000 0.469 72 R N 0.433 120.984 120.500 0.086 0.000 2.061 72 R HA -0.167 4.173 4.340 0.000 0.000 0.230 72 R C 2.090 178.430 176.300 0.066 0.000 1.140 72 R CA 2.127 58.263 56.100 0.059 0.000 0.940 72 R CB -0.498 29.842 30.300 0.066 0.000 0.839 72 R HN 0.418 nan 8.270 nan 0.000 0.429 73 D N -0.299 120.180 120.400 0.132 0.000 2.149 73 D HA -0.240 4.400 4.640 0.000 0.000 0.194 73 D C 1.626 177.908 176.300 -0.029 0.000 1.001 73 D CA 1.487 55.586 54.000 0.165 0.000 0.849 73 D CB -0.506 40.549 40.800 0.424 0.000 0.939 73 D HN 0.339 nan 8.370 nan 0.000 0.449 74 Y N 1.152 121.167 120.300 -0.476 0.000 2.145 74 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 74 Y C 2.202 177.959 175.900 -0.238 0.000 1.145 74 Y CA 1.301 58.942 58.100 -0.766 0.000 1.148 74 Y CB -0.457 37.670 38.460 -0.555 0.000 0.981 74 Y HN -0.055 nan 8.280 nan 0.000 0.507 75 L N -0.501 120.615 121.223 -0.178 0.000 2.083 75 L HA -0.252 4.088 4.340 0.000 0.000 0.209 75 L C 2.440 179.191 176.870 -0.199 0.000 1.083 75 L CA 1.242 55.947 54.840 -0.224 0.000 0.752 75 L CB -0.629 41.377 42.059 -0.088 0.000 0.899 75 L HN 0.302 nan 8.230 nan 0.000 0.433 76 L N -1.465 119.699 121.223 -0.098 0.000 2.141 76 L HA -0.239 4.101 4.340 0.000 0.000 0.209 76 L C 2.592 179.428 176.870 -0.057 0.000 1.094 76 L CA 1.059 55.867 54.840 -0.054 0.000 0.763 76 L CB -0.555 41.514 42.059 0.016 0.000 0.908 76 L HN 0.276 nan 8.230 nan 0.000 0.437 77 Y N 0.538 120.715 120.300 -0.205 0.000 2.242 77 Y HA -0.172 4.378 4.550 0.000 0.000 0.291 77 Y C 2.243 177.984 175.900 -0.265 0.000 1.137 77 Y CA 1.268 59.262 58.100 -0.177 0.000 1.181 77 Y CB -0.100 38.244 38.460 -0.192 0.000 0.989 77 Y HN -0.013 nan 8.280 nan 0.000 0.527 78 L N 0.289 121.184 121.223 -0.548 0.000 2.056 78 L HA -0.236 4.104 4.340 0.000 0.000 0.207 78 L C 2.727 179.342 176.870 -0.425 0.000 1.078 78 L CA 1.884 56.346 54.840 -0.630 0.000 0.749 78 L CB -0.703 40.965 42.059 -0.652 0.000 0.901 78 L HN 0.332 nan 8.230 nan 0.000 0.433 79 Q N 0.126 119.747 119.800 -0.297 0.000 2.061 79 Q HA -0.245 4.095 4.340 0.000 0.000 0.204 79 Q C 2.251 178.144 176.000 -0.179 0.000 0.984 79 Q CA 1.982 57.667 55.803 -0.197 0.000 0.846 79 Q CB -0.084 28.574 28.738 -0.134 0.000 0.902 79 Q HN 0.521 nan 8.270 nan 0.000 0.421 80 A N 0.817 123.531 122.820 -0.176 0.000 2.019 80 A HA -0.137 4.183 4.320 0.000 0.000 0.219 80 A C 1.915 179.390 177.584 -0.181 0.000 1.164 80 A CA 1.069 53.026 52.037 -0.134 0.000 0.644 80 A CB -0.421 18.534 19.000 -0.075 0.000 0.805 80 A HN 0.305 nan 8.150 nan 0.000 0.449 81 R N -0.940 119.374 120.500 -0.309 0.000 2.339 81 R HA 0.054 4.394 4.340 0.000 0.000 0.199 81 R C 1.123 177.302 176.300 -0.202 0.000 1.018 81 R CA 0.517 56.432 56.100 -0.309 0.000 1.036 81 R CB -0.482 29.526 30.300 -0.486 0.000 0.899 81 R HN 0.699 nan 8.270 nan 0.000 0.473 82 G N 1.381 110.079 108.800 -0.170 0.000 2.246 82 G HA2 -0.277 3.683 3.960 0.000 0.000 0.273 82 G HA3 -0.277 3.683 3.960 0.000 0.000 0.273 82 G C -0.098 174.724 174.900 -0.130 0.000 1.055 82 G CA -0.041 44.985 45.100 -0.124 0.000 0.851 82 G HN 0.198 nan 8.290 nan 0.000 0.500 83 L N 0.246 121.366 121.223 -0.171 0.000 2.357 83 L HA 0.715 5.055 4.340 0.000 0.000 0.273 83 L C 1.215 178.007 176.870 -0.129 0.000 1.080 83 L CA -0.233 54.509 54.840 -0.163 0.000 0.803 83 L CB 1.340 43.259 42.059 -0.234 0.000 1.174 83 L HN 0.398 nan 8.230 nan 0.000 0.443 84 A N 2.580 125.343 122.820 -0.095 0.000 2.466 84 A HA 0.197 4.517 4.320 0.000 0.000 0.238 84 A C 1.249 178.792 177.584 -0.069 0.000 1.074 84 A CA -0.350 51.646 52.037 -0.067 0.000 0.774 84 A CB 0.431 19.407 19.000 -0.041 0.000 1.015 84 A HN 0.619 nan 8.150 nan 0.000 0.498 85 V N 1.552 121.435 119.914 -0.052 0.000 2.332 85 V HA -0.221 3.899 4.120 0.000 0.000 0.248 85 V C 2.366 178.441 176.094 -0.031 0.000 1.055 85 V CA 2.492 64.764 62.300 -0.046 0.000 1.038 85 V CB -0.740 31.064 31.823 -0.033 0.000 0.651 85 V HN 0.907 nan 8.190 nan 0.000 0.450 86 K N 0.020 120.409 120.400 -0.017 0.000 2.148 86 K HA -0.088 4.232 4.320 0.000 0.000 0.204 86 K C 2.184 178.790 176.600 0.010 0.000 1.050 86 K CA 1.507 57.794 56.287 -0.001 0.000 0.942 86 K CB -1.034 31.471 32.500 0.008 0.000 0.724 86 K HN 0.478 nan 8.250 nan 0.000 0.446 87 T N 0.959 115.512 114.554 -0.001 0.000 2.737 87 T HA -0.014 4.336 4.350 0.000 0.000 0.265 87 T C 1.824 176.551 174.700 0.044 0.000 1.038 87 T CA 1.138 63.255 62.100 0.028 0.000 1.144 87 T CB -0.221 68.634 68.868 -0.021 0.000 0.866 87 T HN 0.080 nan 8.240 nan 0.000 0.434 88 I N 0.871 121.403 120.570 -0.062 0.000 2.361 88 I HA -0.192 3.978 4.170 0.000 0.000 0.251 88 I C 2.730 178.858 176.117 0.018 0.000 1.133 88 I CA 1.162 62.408 61.300 -0.090 0.000 1.413 88 I CB -0.346 37.569 38.000 -0.141 0.000 1.073 88 I HN 0.225 nan 8.210 nan 0.000 0.424 89 Q N 0.341 120.150 119.800 0.014 0.000 2.030 89 Q HA -0.308 4.032 4.340 0.000 0.000 0.204 89 Q C 2.236 178.266 176.000 0.050 0.000 0.986 89 Q CA 2.033 57.847 55.803 0.019 0.000 0.843 89 Q CB -0.158 28.584 28.738 0.007 0.000 0.904 89 Q HN 0.345 nan 8.270 nan 0.000 0.420 90 Q N -0.489 119.356 119.800 0.075 0.000 2.133 90 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 90 Q C 1.685 177.731 176.000 0.077 0.000 0.991 90 Q CA 1.977 57.821 55.803 0.068 0.000 0.867 90 Q CB -0.183 28.603 28.738 0.080 0.000 0.911 90 Q HN 0.587 nan 8.270 nan 0.000 0.417 91 H N -0.609 118.474 119.070 0.022 0.000 2.293 91 H HA -0.126 4.430 4.556 0.000 0.000 0.300 91 H C 2.103 177.445 175.328 0.022 0.000 1.082 91 H CA 1.474 57.566 56.048 0.072 0.000 1.308 91 H CB -0.144 29.714 29.762 0.161 0.000 1.375 91 H HN 0.299 nan 8.280 nan 0.000 0.495 92 L N 0.549 121.843 121.223 0.118 0.000 2.046 92 L HA -0.122 4.218 4.340 0.000 0.000 0.208 92 L C 2.667 179.517 176.870 -0.033 0.000 1.077 92 L CA 1.326 56.168 54.840 0.002 0.000 0.747 92 L CB -0.735 41.316 42.059 -0.013 0.000 0.896 92 L HN 0.309 nan 8.230 nan 0.000 0.432 93 G N -0.956 107.835 108.800 -0.014 0.000 2.491 93 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 93 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 93 G C 1.363 176.226 174.900 -0.063 0.000 1.180 93 G CA 0.372 45.450 45.100 -0.037 0.000 0.774 93 G HN 0.375 nan 8.290 nan 0.000 0.562 94 Q N -0.010 119.747 119.800 -0.071 0.000 2.167 94 Q HA 0.088 4.428 4.340 0.000 0.000 0.202 94 Q C 2.799 178.761 176.000 -0.063 0.000 0.970 94 Q CA 0.549 56.292 55.803 -0.100 0.000 0.855 94 Q CB -0.296 28.371 28.738 -0.117 0.000 0.911 94 Q HN 0.499 nan 8.270 nan 0.000 0.438 95 L N 0.886 122.072 121.223 -0.061 0.000 2.056 95 L HA -0.191 4.149 4.340 0.000 0.000 0.207 95 L C 1.984 178.863 176.870 0.017 0.000 1.078 95 L CA 0.898 55.708 54.840 -0.050 0.000 0.749 95 L CB -0.487 41.424 42.059 -0.248 0.000 0.901 95 L HN 0.200 nan 8.230 nan 0.000 0.433 96 N N 0.207 118.872 118.700 -0.058 0.000 2.166 96 N HA -0.230 4.510 4.740 0.000 0.000 0.186 96 N C 1.819 177.340 175.510 0.018 0.000 1.019 96 N CA 1.633 54.659 53.050 -0.040 0.000 0.856 96 N CB -0.291 38.164 38.487 -0.053 0.000 0.993 96 N HN 0.385 nan 8.380 nan 0.000 0.426 97 M N -0.351 119.237 119.600 -0.021 0.000 2.229 97 M HA -0.025 4.455 4.480 0.000 0.000 0.264 97 M C 1.785 178.068 176.300 -0.028 0.000 1.063 97 M CA 1.198 56.460 55.300 -0.062 0.000 1.114 97 M CB -0.041 32.453 32.600 -0.178 0.000 1.387 97 M HN 0.062 nan 8.290 nan 0.000 0.420 98 L N 0.019 121.264 121.223 0.037 0.000 2.072 98 L HA -0.089 4.251 4.340 0.000 0.000 0.205 98 L C 1.939 178.856 176.870 0.080 0.000 1.079 98 L CA 2.023 56.890 54.840 0.046 0.000 0.752 98 L CB -0.811 41.290 42.059 0.070 0.000 0.906 98 L HN 0.380 nan 8.230 nan 0.000 0.436 99 H N -1.337 117.770 119.070 0.062 0.000 2.436 99 H HA 0.038 4.595 4.556 0.000 0.000 0.294 99 H C 2.292 177.649 175.328 0.049 0.000 1.048 99 H CA 1.270 57.367 56.048 0.082 0.000 1.353 99 H CB -0.070 29.712 29.762 0.032 0.000 1.414 99 H HN 0.237 nan 8.280 nan 0.000 0.536 100 R N 0.579 121.160 120.500 0.135 0.000 2.062 100 R HA -0.014 4.326 4.340 0.000 0.000 0.229 100 R C 1.288 177.631 176.300 0.072 0.000 1.128 100 R CA 0.738 56.886 56.100 0.080 0.000 0.960 100 R CB 0.266 30.595 30.300 0.050 0.000 0.855 100 R HN 0.085 nan 8.270 nan 0.000 0.432 101 R N 0.232 120.770 120.500 0.064 0.000 2.339 101 R HA -0.006 4.334 4.340 0.000 0.000 0.199 101 R C 1.535 177.889 176.300 0.090 0.000 1.018 101 R CA 0.822 56.969 56.100 0.077 0.000 1.036 101 R CB 0.093 30.430 30.300 0.063 0.000 0.899 101 R HN 0.311 nan 8.270 nan 0.000 0.473 102 S N -2.603 113.152 115.700 0.091 0.000 2.578 102 S HA 0.210 4.680 4.470 0.000 0.000 0.228 102 S C 1.205 175.854 174.600 0.082 0.000 1.022 102 S CA 0.438 58.703 58.200 0.108 0.000 0.967 102 S CB 0.947 64.246 63.200 0.166 0.000 0.914 102 S HN 0.319 nan 8.310 nan 0.000 0.515 103 G N 0.956 109.796 108.800 0.066 0.000 2.176 103 G HA2 -0.167 3.793 3.960 0.000 0.000 0.232 103 G HA3 -0.167 3.793 3.960 0.000 0.000 0.232 103 G C -0.150 174.768 174.900 0.030 0.000 0.986 103 G CA 0.140 45.266 45.100 0.044 0.000 0.643 103 G HN 0.536 nan 8.290 nan 0.000 0.522 104 L N 1.689 122.938 121.223 0.043 0.000 2.387 104 L HA 0.597 4.937 4.340 0.000 0.000 0.266 104 L C -1.615 175.304 176.870 0.083 0.000 1.059 104 L CA -2.544 52.320 54.840 0.040 0.000 0.801 104 L CB 0.979 43.041 42.059 0.005 0.000 1.223 104 L HN -0.080 nan 8.230 nan 0.000 0.456 105 P HA 0.127 nan 4.420 nan 0.000 0.271 105 P C -0.864 176.444 177.300 0.012 0.000 1.216 105 P CA -0.232 62.883 63.100 0.026 0.000 0.776 105 P CB 0.600 32.299 31.700 -0.001 0.000 0.881 106 R N 3.680 124.171 120.500 -0.015 0.000 2.641 106 R HA 0.136 4.476 4.340 0.000 0.000 0.269 106 R C -1.386 174.828 176.300 -0.144 0.000 1.074 106 R CA -1.214 54.841 56.100 -0.075 0.000 1.133 106 R CB -0.190 30.084 30.300 -0.044 0.000 1.029 106 R HN 0.372 nan 8.270 nan 0.000 0.488 107 P HA -0.010 nan 4.420 nan 0.000 0.220 107 P C 0.708 177.934 177.300 -0.122 0.000 1.152 107 P CA 0.994 63.967 63.100 -0.212 0.000 0.812 107 P CB 0.350 31.871 31.700 -0.299 0.000 0.792 108 S N -0.189 115.450 115.700 -0.102 0.000 2.399 108 S HA -0.137 4.333 4.470 0.000 0.000 0.231 108 S C 1.164 175.735 174.600 -0.048 0.000 1.022 108 S CA 1.271 59.432 58.200 -0.064 0.000 0.983 108 S CB -1.046 62.123 63.200 -0.052 0.000 0.803 108 S HN 0.243 nan 8.310 nan 0.000 0.480 109 D N 1.854 122.225 120.400 -0.049 0.000 2.371 109 D HA 0.029 4.669 4.640 0.000 0.000 0.234 109 D C 0.516 176.798 176.300 -0.030 0.000 1.049 109 D CA 0.200 54.180 54.000 -0.033 0.000 0.907 109 D CB -0.170 40.614 40.800 -0.027 0.000 0.891 109 D HN 0.426 nan 8.370 nan 0.000 0.531 110 S N -0.315 115.363 115.700 -0.037 0.000 2.565 110 S HA 0.229 4.699 4.470 0.000 0.000 0.290 110 S C 0.900 175.489 174.600 -0.020 0.000 1.150 110 S CA -0.910 57.274 58.200 -0.027 0.000 1.058 110 S CB 2.416 65.599 63.200 -0.030 0.000 1.032 110 S HN -0.139 nan 8.310 nan 0.000 0.510 111 N N 2.392 121.085 118.700 -0.012 0.000 2.084 111 N HA -0.123 4.617 4.740 0.000 0.000 0.190 111 N C 1.880 177.387 175.510 -0.005 0.000 1.030 111 N CA 1.961 55.007 53.050 -0.007 0.000 0.849 111 N CB -0.712 37.773 38.487 -0.003 0.000 1.012 111 N HN 0.804 nan 8.380 nan 0.000 0.423 112 A N 0.151 122.970 122.820 -0.001 0.000 1.859 112 A HA -0.141 4.179 4.320 0.000 0.000 0.217 112 A C 2.456 180.039 177.584 -0.001 0.000 1.198 112 A CA 2.100 54.140 52.037 0.005 0.000 0.629 112 A CB -1.182 17.827 19.000 0.015 0.000 0.830 112 A HN 0.194 nan 8.150 nan 0.000 0.446 113 V N -0.452 119.456 119.914 -0.011 0.000 2.407 113 V HA -0.203 3.917 4.120 0.000 0.000 0.248 113 V C 2.785 178.865 176.094 -0.023 0.000 1.055 113 V CA 2.243 64.530 62.300 -0.021 0.000 1.049 113 V CB -0.708 31.090 31.823 -0.042 0.000 0.662 113 V HN 0.568 nan 8.190 nan 0.000 0.455 114 S N -0.282 115.405 115.700 -0.021 0.000 2.355 114 S HA -0.072 4.398 4.470 0.000 0.000 0.222 114 S C 1.873 176.464 174.600 -0.015 0.000 1.031 114 S CA 1.428 59.616 58.200 -0.019 0.000 0.993 114 S CB -0.255 62.935 63.200 -0.017 0.000 0.859 114 S HN 0.444 nan 8.310 nan 0.000 0.453 115 L N 0.580 121.797 121.223 -0.011 0.000 1.970 115 L HA -0.098 4.242 4.340 0.000 0.000 0.212 115 L C 2.442 179.306 176.870 -0.009 0.000 1.071 115 L CA 1.135 55.970 54.840 -0.008 0.000 0.751 115 L CB -0.905 41.152 42.059 -0.003 0.000 0.889 115 L HN 0.185 nan 8.230 nan 0.000 0.432 116 V N -0.269 119.640 119.914 -0.008 0.000 2.278 116 V HA -0.389 3.731 4.120 0.000 0.000 0.251 116 V C 2.610 178.693 176.094 -0.020 0.000 1.062 116 V CA 2.200 64.493 62.300 -0.011 0.000 1.038 116 V CB -0.244 31.575 31.823 -0.006 0.000 0.646 116 V HN 0.382 nan 8.190 nan 0.000 0.447 117 M N -0.509 119.078 119.600 -0.023 0.000 2.080 117 M HA -0.181 4.299 4.480 0.000 0.000 0.260 117 M C 2.153 178.439 176.300 -0.024 0.000 1.068 117 M CA 1.864 57.148 55.300 -0.028 0.000 1.109 117 M CB -0.945 31.639 32.600 -0.027 0.000 1.342 117 M HN 0.170 nan 8.290 nan 0.000 0.405 118 R N -0.833 119.656 120.500 -0.019 0.000 2.091 118 R HA -0.217 4.123 4.340 0.000 0.000 0.238 118 R C 2.318 178.609 176.300 -0.016 0.000 1.136 118 R CA 2.091 58.182 56.100 -0.016 0.000 0.959 118 R CB -0.273 30.020 30.300 -0.013 0.000 0.856 118 R HN 0.486 nan 8.270 nan 0.000 0.437 119 R N 0.480 120.970 120.500 -0.015 0.000 2.066 119 R HA -0.079 4.261 4.340 0.000 0.000 0.232 119 R C 2.054 178.342 176.300 -0.020 0.000 1.131 119 R CA 1.717 57.808 56.100 -0.015 0.000 0.955 119 R CB -0.540 29.753 30.300 -0.011 0.000 0.851 119 R HN 0.199 nan 8.270 nan 0.000 0.432 120 I N 0.717 121.271 120.570 -0.026 0.000 2.226 120 I HA -0.251 3.919 4.170 0.000 0.000 0.245 120 I C 2.939 179.036 176.117 -0.034 0.000 1.100 120 I CA 1.477 62.755 61.300 -0.035 0.000 1.374 120 I CB -0.335 37.636 38.000 -0.049 0.000 1.057 120 I HN 0.316 nan 8.210 nan 0.000 0.413 121 R N 1.319 121.801 120.500 -0.030 0.000 2.091 121 R HA -0.253 4.087 4.340 0.000 0.000 0.238 121 R C 2.315 178.602 176.300 -0.022 0.000 1.136 121 R CA 1.967 58.051 56.100 -0.026 0.000 0.959 121 R CB -0.125 30.162 30.300 -0.022 0.000 0.856 121 R HN 0.225 nan 8.270 nan 0.000 0.437 122 K N 0.656 121.045 120.400 -0.020 0.000 1.973 122 K HA -0.173 4.147 4.320 0.000 0.000 0.212 122 K C 1.821 178.411 176.600 -0.018 0.000 1.047 122 K CA 2.035 58.312 56.287 -0.017 0.000 0.937 122 K CB -0.085 32.407 32.500 -0.014 0.000 0.721 122 K HN 0.230 nan 8.250 nan 0.000 0.440 123 E N 0.238 120.427 120.200 -0.019 0.000 2.114 123 E HA -0.239 4.111 4.350 0.000 0.000 0.199 123 E C 1.893 178.479 176.600 -0.023 0.000 1.008 123 E CA 1.562 57.950 56.400 -0.020 0.000 0.810 123 E CB -0.243 29.443 29.700 -0.022 0.000 0.739 123 E HN 0.385 nan 8.360 nan 0.000 0.456 124 N N 0.324 119.007 118.700 -0.028 0.000 2.135 124 N HA -0.101 4.639 4.740 0.000 0.000 0.186 124 N C 1.963 177.459 175.510 -0.023 0.000 1.027 124 N CA 0.738 53.770 53.050 -0.030 0.000 0.849 124 N CB -0.490 37.974 38.487 -0.038 0.000 1.002 124 N HN -0.045 nan 8.380 nan 0.000 0.425 125 V N 1.363 121.264 119.914 -0.020 0.000 2.324 125 V HA -0.211 3.909 4.120 0.000 0.000 0.250 125 V C 0.630 176.716 176.094 -0.015 0.000 1.060 125 V CA 1.616 63.906 62.300 -0.016 0.000 1.042 125 V CB -0.511 31.304 31.823 -0.014 0.000 0.650 125 V HN 0.253 nan 8.190 nan 0.000 0.450 126 D N -0.330 120.062 120.400 -0.015 0.000 2.490 126 D HA 0.290 4.930 4.640 0.000 0.000 0.255 126 D C 0.877 177.169 176.300 -0.014 0.000 1.248 126 D CA 0.925 54.917 54.000 -0.013 0.000 0.887 126 D CB 0.215 41.007 40.800 -0.012 0.000 0.978 126 D HN 0.487 nan 8.370 nan 0.000 0.491 127 A N -1.583 121.228 122.820 -0.015 0.000 2.736 127 A HA 0.540 4.860 4.320 0.000 0.000 0.222 127 A C 1.481 179.056 177.584 -0.015 0.000 1.267 127 A CA 0.386 52.414 52.037 -0.016 0.000 1.026 127 A CB 0.526 19.515 19.000 -0.019 0.000 1.281 127 A HN 0.187 nan 8.150 nan 0.000 0.577 128 G N -0.270 108.522 108.800 -0.014 0.000 2.336 128 G HA2 -0.167 3.793 3.960 0.000 0.000 0.194 128 G HA3 -0.167 3.793 3.960 0.000 0.000 0.194 128 G C 0.011 174.904 174.900 -0.012 0.000 0.999 128 G CA 0.166 45.259 45.100 -0.012 0.000 0.669 128 G HN 0.556 nan 8.290 nan 0.000 0.482 129 E N 0.905 121.096 120.200 -0.015 0.000 2.868 129 E HA 0.246 4.596 4.350 0.000 0.000 0.246 129 E C 0.282 176.878 176.600 -0.007 0.000 0.962 129 E CA 0.440 56.832 56.400 -0.015 0.000 0.955 129 E CB 0.153 29.841 29.700 -0.021 0.000 0.903 129 E HN 0.290 nan 8.360 nan 0.000 0.524 130 R N 2.579 123.079 120.500 -0.001 0.000 2.439 130 R HA 0.434 4.775 4.340 0.000 0.000 0.310 130 R C -0.947 175.365 176.300 0.021 0.000 0.955 130 R CA -0.306 55.799 56.100 0.008 0.000 0.853 130 R CB 1.830 32.135 30.300 0.009 0.000 1.171 130 R HN 0.547 nan 8.270 nan 0.000 0.449 131 A N 3.673 126.508 122.820 0.025 0.000 2.445 131 A HA 0.350 4.671 4.320 0.000 0.000 0.242 131 A C -0.336 177.285 177.584 0.061 0.000 1.075 131 A CA -0.009 52.054 52.037 0.044 0.000 0.777 131 A CB 0.328 19.351 19.000 0.039 0.000 1.013 131 A HN 0.597 nan 8.150 nan 0.000 0.493 132 K N 0.656 121.123 120.400 0.111 0.000 2.313 132 K HA 0.604 4.924 4.320 0.000 0.000 0.235 132 K C -0.654 175.967 176.600 0.036 0.000 1.035 132 K CA -0.642 55.721 56.287 0.127 0.000 0.868 132 K CB 1.609 34.303 32.500 0.324 0.000 1.232 132 K HN 0.918 nan 8.250 nan 0.000 0.459 133 Q N -1.016 118.615 119.800 -0.282 0.000 2.626 133 Q HA 0.653 4.993 4.340 0.000 0.000 0.300 133 Q C -1.256 174.063 176.000 -1.135 0.000 0.988 133 Q CA -1.248 54.235 55.803 -0.534 0.000 0.761 133 Q CB 1.312 29.911 28.738 -0.230 0.000 1.494 133 Q HN 0.585 nan 8.270 nan 0.000 0.439 134 A N 1.059 123.326 122.820 -0.921 0.000 2.498 134 A HA 0.277 4.597 4.320 0.000 0.000 0.239 134 A C -0.176 177.169 177.584 -0.399 0.000 1.068 134 A CA -0.475 51.143 52.037 -0.699 0.000 0.766 134 A CB 0.093 18.905 19.000 -0.313 0.000 1.003 134 A HN 0.666 nan 8.150 nan 0.000 0.497 135 L N 2.395 123.496 121.223 -0.203 0.000 2.410 135 L HA 0.335 4.675 4.340 0.000 0.000 0.273 135 L C 0.986 177.924 176.870 0.114 0.000 1.144 135 L CA -0.425 54.392 54.840 -0.037 0.000 0.863 135 L CB 0.578 42.627 42.059 -0.018 0.000 1.140 135 L HN 0.893 nan 8.230 nan 0.000 0.463 136 A N 5.436 128.300 122.820 0.074 0.000 2.567 136 A HA -0.006 4.314 4.320 0.000 0.000 0.240 136 A C -0.639 177.109 177.584 0.274 0.000 1.053 136 A CA 0.182 52.280 52.037 0.101 0.000 0.755 136 A CB -0.198 18.831 19.000 0.048 0.000 0.978 136 A HN 0.580 nan 8.150 nan 0.000 0.507 137 F N 3.361 123.271 119.950 -0.068 0.000 2.366 137 F HA 0.402 4.929 4.527 0.000 0.000 0.366 137 F C 0.126 175.896 175.800 -0.051 0.000 1.096 137 F CA -0.642 57.183 58.000 -0.293 0.000 1.060 137 F CB 0.817 39.448 39.000 -0.615 0.000 1.282 137 F HN 0.724 nan 8.300 nan 0.000 0.450 138 E N 4.087 124.034 120.200 -0.422 0.000 2.259 138 E HA 0.293 4.643 4.350 0.000 0.000 0.257 138 E C 0.614 176.829 176.600 -0.640 0.000 0.998 138 E CA -0.974 55.268 56.400 -0.264 0.000 0.866 138 E CB 1.396 31.072 29.700 -0.040 0.000 1.220 138 E HN 0.657 nan 8.360 nan 0.000 0.415 139 R N 0.298 120.514 120.500 -0.473 0.000 2.154 139 R HA -0.192 4.148 4.340 0.000 0.000 0.248 139 R C 1.908 178.038 176.300 -0.282 0.000 1.155 139 R CA 2.327 58.130 56.100 -0.494 0.000 0.979 139 R CB -0.519 29.718 30.300 -0.106 0.000 0.869 139 R HN 0.568 nan 8.270 nan 0.000 0.452 140 T N -0.101 114.346 114.554 -0.180 0.000 2.962 140 T HA -0.078 4.272 4.350 0.000 0.000 0.270 140 T C 0.824 175.472 174.700 -0.088 0.000 1.088 140 T CA 1.564 63.614 62.100 -0.084 0.000 1.127 140 T CB -0.151 68.713 68.868 -0.007 0.000 0.883 140 T HN 0.420 nan 8.240 nan 0.000 0.493 141 D N -0.387 119.863 120.400 -0.250 0.000 2.262 141 D HA 0.043 4.683 4.640 0.000 0.000 0.212 141 D C 1.648 177.778 176.300 -0.284 0.000 0.964 141 D CA 0.367 54.239 54.000 -0.213 0.000 0.875 141 D CB -0.251 40.316 40.800 -0.389 0.000 0.996 141 D HN 0.362 nan 8.370 nan 0.000 0.497 142 F N 2.812 122.268 119.950 -0.822 0.000 2.102 142 F HA -0.160 4.367 4.527 0.000 0.000 0.298 142 F C 1.829 177.516 175.800 -0.189 0.000 1.105 142 F CA 1.280 59.005 58.000 -0.460 0.000 1.239 142 F CB -0.172 38.393 39.000 -0.725 0.000 0.991 142 F HN -0.222 nan 8.300 nan 0.000 0.474 143 D N -0.126 120.135 120.400 -0.232 0.000 2.117 143 D HA -0.228 4.412 4.640 0.000 0.000 0.197 143 D C 2.217 178.425 176.300 -0.153 0.000 0.987 143 D CA 1.368 55.236 54.000 -0.219 0.000 0.829 143 D CB -0.504 40.227 40.800 -0.116 0.000 0.961 143 D HN 0.450 nan 8.370 nan 0.000 0.460 144 Q N 0.496 120.255 119.800 -0.068 0.000 1.975 144 Q HA -0.153 4.187 4.340 0.000 0.000 0.205 144 Q C 2.288 178.291 176.000 0.004 0.000 0.990 144 Q CA 1.705 57.507 55.803 -0.001 0.000 0.845 144 Q CB -0.035 28.756 28.738 0.088 0.000 0.913 144 Q HN 0.055 nan 8.270 nan 0.000 0.420 145 V N 1.187 121.138 119.914 0.060 0.000 2.282 145 V HA -0.320 3.800 4.120 0.000 0.000 0.249 145 V C 2.482 178.545 176.094 -0.052 0.000 1.057 145 V CA 2.152 64.493 62.300 0.067 0.000 1.032 145 V CB -0.781 31.143 31.823 0.167 0.000 0.645 145 V HN 0.391 nan 8.190 nan 0.000 0.447 146 R N 0.337 120.723 120.500 -0.190 0.000 2.133 146 R HA -0.202 4.138 4.340 0.000 0.000 0.247 146 R C 2.558 178.769 176.300 -0.147 0.000 1.151 146 R CA 1.967 57.901 56.100 -0.277 0.000 0.971 146 R CB -0.549 29.446 30.300 -0.509 0.000 0.866 146 R HN 0.674 nan 8.270 nan 0.000 0.447 147 S N -0.434 115.202 115.700 -0.108 0.000 2.527 147 S HA 0.005 4.475 4.470 0.000 0.000 0.222 147 S C 1.790 176.366 174.600 -0.041 0.000 0.985 147 S CA 0.251 58.412 58.200 -0.066 0.000 0.921 147 S CB 0.176 63.343 63.200 -0.054 0.000 0.772 147 S HN 0.280 nan 8.310 nan 0.000 0.529 148 L N 0.206 121.411 121.223 -0.031 0.000 2.408 148 L HA 0.427 4.767 4.340 0.000 0.000 0.215 148 L C 1.564 178.428 176.870 -0.010 0.000 1.081 148 L CA 0.482 55.313 54.840 -0.014 0.000 0.840 148 L CB 0.099 42.159 42.059 0.001 0.000 1.002 148 L HN 0.426 nan 8.230 nan 0.000 0.468 149 M N -2.142 117.448 119.600 -0.015 0.000 2.596 149 M HA 0.188 4.668 4.480 0.000 0.000 0.364 149 M C 1.165 177.458 176.300 -0.011 0.000 1.158 149 M CA 0.001 55.297 55.300 -0.007 0.000 0.940 149 M CB 0.304 32.904 32.600 0.001 0.000 1.388 149 M HN 0.057 nan 8.290 nan 0.000 0.522 150 E N 0.975 121.161 120.200 -0.023 0.000 2.170 150 E HA -0.044 4.306 4.350 0.000 0.000 0.191 150 E C 0.868 177.468 176.600 -0.001 0.000 0.981 150 E CA 0.846 57.234 56.400 -0.019 0.000 0.830 150 E CB 0.032 29.707 29.700 -0.042 0.000 0.775 150 E HN 0.453 nan 8.360 nan 0.000 0.470 151 N N 1.290 119.990 118.700 -0.000 0.000 2.270 151 N HA -0.010 4.730 4.740 0.000 0.000 0.198 151 N C -0.154 175.364 175.510 0.013 0.000 1.117 151 N CA 0.319 53.373 53.050 0.006 0.000 0.845 151 N CB 1.032 39.520 38.487 0.002 0.000 0.980 151 N HN 0.110 nan 8.380 nan 0.000 0.486 152 S N 1.730 117.439 115.700 0.016 0.000 2.455 152 S HA 0.037 4.507 4.470 0.000 0.000 0.278 152 S C 1.140 175.759 174.600 0.033 0.000 1.216 152 S CA -0.690 57.523 58.200 0.021 0.000 1.055 152 S CB 0.827 64.038 63.200 0.019 0.000 0.939 152 S HN 0.162 nan 8.310 nan 0.000 0.494 153 D N 4.643 125.061 120.400 0.031 0.000 2.182 153 D HA -0.203 4.437 4.640 0.000 0.000 0.201 153 D C 0.310 176.642 176.300 0.053 0.000 0.986 153 D CA 0.770 54.793 54.000 0.039 0.000 0.847 153 D CB -0.557 40.261 40.800 0.030 0.000 0.942 153 D HN 0.659 nan 8.370 nan 0.000 0.467 154 R N 0.647 121.176 120.500 0.049 0.000 2.501 154 R HA -0.014 4.326 4.340 0.000 0.000 0.319 154 R C 1.322 177.676 176.300 0.089 0.000 0.913 154 R CA -0.217 55.918 56.100 0.058 0.000 1.104 154 R CB -0.107 30.217 30.300 0.041 0.000 0.901 154 R HN 0.195 nan 8.270 nan 0.000 0.407 155 C N 3.151 122.522 119.300 0.117 0.000 2.409 155 C HA -0.284 4.176 4.460 0.000 0.000 0.277 155 C C 2.781 177.889 174.990 0.197 0.000 1.152 155 C CA 1.963 61.104 59.018 0.205 0.000 1.792 155 C CB -0.821 27.046 27.740 0.212 0.000 1.881 155 C HN 0.979 nan 8.230 nan 0.000 0.410 156 Q N -0.263 119.612 119.800 0.124 0.000 2.458 156 Q HA -0.231 4.109 4.340 0.000 0.000 0.215 156 Q C 1.205 177.183 176.000 -0.036 0.000 0.989 156 Q CA 2.374 58.181 55.803 0.007 0.000 0.895 156 Q CB -0.333 28.397 28.738 -0.013 0.000 0.934 156 Q HN 0.721 nan 8.270 nan 0.000 0.475 157 D N 0.088 120.499 120.400 0.018 0.000 2.162 157 D HA -0.046 4.594 4.640 0.000 0.000 0.205 157 D C 1.830 178.143 176.300 0.020 0.000 0.964 157 D CA 1.299 55.303 54.000 0.007 0.000 0.847 157 D CB -0.091 40.724 40.800 0.025 0.000 0.988 157 D HN 0.594 nan 8.370 nan 0.000 0.480 158 I N -1.056 119.562 120.570 0.081 0.000 2.252 158 I HA -0.116 4.054 4.170 0.000 0.000 0.245 158 I C 2.405 178.581 176.117 0.098 0.000 1.102 158 I CA 0.964 62.344 61.300 0.134 0.000 1.385 158 I CB -0.282 37.858 38.000 0.233 0.000 1.064 158 I HN -0.165 nan 8.210 nan 0.000 0.414 159 R N 1.594 122.071 120.500 -0.038 0.000 2.080 159 R HA -0.201 4.139 4.340 0.000 0.000 0.236 159 R C 1.987 178.089 176.300 -0.330 0.000 1.137 159 R CA 2.407 58.181 56.100 -0.544 0.000 0.943 159 R CB -0.449 29.063 30.300 -1.313 0.000 0.846 159 R HN 0.441 nan 8.270 nan 0.000 0.431 160 N N 0.778 119.320 118.700 -0.264 0.000 2.364 160 N HA -0.151 4.590 4.740 0.000 0.000 0.183 160 N C 1.670 177.136 175.510 -0.072 0.000 1.022 160 N CA 0.811 53.723 53.050 -0.230 0.000 0.883 160 N CB -0.151 38.212 38.487 -0.207 0.000 0.965 160 N HN 0.309 nan 8.380 nan 0.000 0.438 161 L N 0.001 121.226 121.223 0.003 0.000 2.131 161 L HA 0.025 4.365 4.340 0.000 0.000 0.206 161 L C 2.149 179.136 176.870 0.195 0.000 1.087 161 L CA 0.590 55.486 54.840 0.094 0.000 0.767 161 L CB -0.262 41.835 42.059 0.063 0.000 0.917 161 L HN 0.103 nan 8.230 nan 0.000 0.441 162 A N -0.036 122.903 122.820 0.198 0.000 1.865 162 A HA -0.311 4.009 4.320 0.000 0.000 0.217 162 A C 2.107 179.855 177.584 0.274 0.000 1.191 162 A CA 1.780 53.998 52.037 0.302 0.000 0.623 162 A CB -1.046 18.205 19.000 0.418 0.000 0.826 162 A HN 0.404 nan 8.150 nan 0.000 0.444 163 F N 0.760 120.654 119.950 -0.093 0.000 2.027 163 F HA -0.248 4.279 4.527 0.000 0.000 0.297 163 F C 1.980 177.634 175.800 -0.244 0.000 1.129 163 F CA 2.190 59.931 58.000 -0.432 0.000 1.195 163 F CB -0.470 38.058 39.000 -0.787 0.000 0.960 163 F HN 0.151 nan 8.300 nan 0.000 0.485 164 L N -0.349 120.849 121.223 -0.041 0.000 2.351 164 L HA -0.207 4.133 4.340 0.000 0.000 0.220 164 L C 2.462 179.334 176.870 0.003 0.000 1.127 164 L CA 1.054 55.860 54.840 -0.057 0.000 0.786 164 L CB -1.440 40.721 42.059 0.169 0.000 0.914 164 L HN 0.440 nan 8.230 nan 0.000 0.443 165 G N -0.182 108.668 108.800 0.083 0.000 2.524 165 G HA2 -0.041 3.919 3.960 0.000 0.000 0.210 165 G HA3 -0.041 3.919 3.960 0.000 0.000 0.210 165 G C 1.501 176.362 174.900 -0.064 0.000 1.187 165 G CA -0.060 45.040 45.100 -0.001 0.000 0.825 165 G HN 0.172 nan 8.290 nan 0.000 0.558 166 I N 1.661 122.228 120.570 -0.006 0.000 2.423 166 I HA -0.213 3.957 4.170 0.000 0.000 0.254 166 I C 3.096 179.127 176.117 -0.143 0.000 1.151 166 I CA 1.058 62.348 61.300 -0.017 0.000 1.421 166 I CB -0.093 37.968 38.000 0.103 0.000 1.079 166 I HN 0.275 nan 8.210 nan 0.000 0.431 167 A N -0.162 122.493 122.820 -0.274 0.000 1.903 167 A HA -0.209 4.111 4.320 0.000 0.000 0.213 167 A C 2.200 179.722 177.584 -0.103 0.000 1.185 167 A CA 0.907 52.777 52.037 -0.278 0.000 0.628 167 A CB -0.684 18.002 19.000 -0.523 0.000 0.830 167 A HN 0.453 nan 8.150 nan 0.000 0.446 168 Y N 0.762 120.930 120.300 -0.219 0.000 2.153 168 Y HA -0.121 4.429 4.550 0.000 0.000 0.289 168 Y C 2.177 177.953 175.900 -0.207 0.000 1.119 168 Y CA 1.865 59.846 58.100 -0.197 0.000 1.116 168 Y CB -0.683 37.537 38.460 -0.401 0.000 1.004 168 Y HN 0.425 nan 8.280 nan 0.000 0.501 169 N N -1.040 117.559 118.700 -0.167 0.000 2.094 169 N HA -0.249 4.491 4.740 0.000 0.000 0.191 169 N C 1.727 177.132 175.510 -0.175 0.000 1.023 169 N CA 2.536 55.487 53.050 -0.163 0.000 0.857 169 N CB -0.235 38.219 38.487 -0.055 0.000 1.013 169 N HN 0.601 nan 8.380 nan 0.000 0.426 170 T N -2.700 111.764 114.554 -0.149 0.000 3.039 170 T HA 0.121 4.471 4.350 0.000 0.000 0.250 170 T C 0.999 175.601 174.700 -0.163 0.000 1.052 170 T CA 0.681 62.702 62.100 -0.133 0.000 1.125 170 T CB 0.131 68.943 68.868 -0.093 0.000 0.908 170 T HN 0.157 nan 8.240 nan 0.000 0.473 171 L N -0.840 120.275 121.223 -0.179 0.000 4.800 171 L HA -0.086 4.254 4.340 0.000 0.000 0.412 171 L C 0.313 177.040 176.870 -0.239 0.000 1.063 171 L CA 0.200 54.918 54.840 -0.203 0.000 1.114 171 L CB -2.434 39.501 42.059 -0.206 0.000 2.089 171 L HN 0.401 nan 8.230 nan 0.000 0.686 172 L N 0.230 121.343 121.223 -0.182 0.000 2.461 172 L HA 0.147 4.487 4.340 0.000 0.000 0.272 172 L C 1.398 178.189 176.870 -0.131 0.000 1.197 172 L CA 0.219 54.966 54.840 -0.154 0.000 0.836 172 L CB 0.453 42.454 42.059 -0.096 0.000 1.105 172 L HN 0.126 nan 8.230 nan 0.000 0.477 173 R N 1.301 121.740 120.500 -0.102 0.000 2.726 173 R HA 0.062 4.402 4.340 0.000 0.000 0.272 173 R C 0.880 177.210 176.300 0.050 0.000 1.097 173 R CA -0.767 55.324 56.100 -0.014 0.000 1.198 173 R CB 0.255 30.568 30.300 0.022 0.000 1.114 173 R HN 0.406 nan 8.270 nan 0.000 0.550 174 L N 1.759 123.057 121.223 0.124 0.000 1.943 174 L HA -0.180 4.160 4.340 0.000 0.000 0.215 174 L C 2.254 179.197 176.870 0.121 0.000 1.074 174 L CA 2.426 57.355 54.840 0.150 0.000 0.759 174 L CB -1.246 40.915 42.059 0.171 0.000 0.888 174 L HN 0.913 nan 8.230 nan 0.000 0.433 175 A N -0.951 121.931 122.820 0.104 0.000 2.117 175 A HA -0.295 4.025 4.320 0.000 0.000 0.224 175 A C 2.041 179.680 177.584 0.092 0.000 1.167 175 A CA 2.294 54.387 52.037 0.093 0.000 0.664 175 A CB -0.642 18.410 19.000 0.087 0.000 0.811 175 A HN 0.695 nan 8.150 nan 0.000 0.470 176 E N -1.035 119.213 120.200 0.079 0.000 2.251 176 E HA 0.170 4.520 4.350 0.000 0.000 0.194 176 E C 1.674 178.339 176.600 0.108 0.000 0.964 176 E CA 0.398 56.843 56.400 0.074 0.000 0.868 176 E CB -0.094 29.619 29.700 0.023 0.000 0.828 176 E HN 0.646 nan 8.360 nan 0.000 0.481 177 I N 1.454 122.095 120.570 0.118 0.000 2.676 177 I HA -0.131 4.039 4.170 0.000 0.000 0.259 177 I C 2.325 178.621 176.117 0.298 0.000 1.194 177 I CA 0.472 61.881 61.300 0.182 0.000 1.473 177 I CB -0.063 37.999 38.000 0.103 0.000 1.096 177 I HN 0.103 nan 8.210 nan 0.000 0.443 178 A N 0.687 123.642 122.820 0.226 0.000 1.929 178 A HA -0.122 4.198 4.320 0.000 0.000 0.216 178 A C 2.324 180.031 177.584 0.206 0.000 1.176 178 A CA 0.928 53.074 52.037 0.181 0.000 0.628 178 A CB -0.378 18.665 19.000 0.071 0.000 0.816 178 A HN 0.263 nan 8.150 nan 0.000 0.444 179 R N -0.374 120.270 120.500 0.240 0.000 2.189 179 R HA 0.061 4.401 4.340 0.000 0.000 0.223 179 R C -0.016 176.521 176.300 0.394 0.000 1.092 179 R CA 0.175 56.492 56.100 0.362 0.000 0.989 179 R CB -0.487 29.951 30.300 0.229 0.000 0.876 179 R HN 0.513 nan 8.270 nan 0.000 0.457 180 I N 1.755 122.509 120.570 0.306 0.000 2.845 180 I HA -0.144 4.026 4.170 0.000 0.000 0.296 180 I C 0.579 176.813 176.117 0.195 0.000 1.216 180 I CA 0.839 62.269 61.300 0.216 0.000 1.438 180 I CB 0.165 38.276 38.000 0.185 0.000 1.342 180 I HN 0.041 nan 8.210 nan 0.000 0.577 181 R N 3.369 123.900 120.500 0.051 0.000 2.832 181 R HA 0.389 4.729 4.340 0.000 0.000 0.271 181 R C 0.836 177.128 176.300 -0.014 0.000 0.996 181 R CA -0.784 55.289 56.100 -0.045 0.000 0.977 181 R CB 1.967 32.174 30.300 -0.154 0.000 1.168 181 R HN 0.418 nan 8.270 nan 0.000 0.482 182 V N 2.747 122.643 119.914 -0.030 0.000 2.392 182 V HA -0.338 3.782 4.120 0.000 0.000 0.249 182 V C 2.104 178.185 176.094 -0.021 0.000 1.059 182 V CA 2.132 64.416 62.300 -0.027 0.000 1.051 182 V CB -0.730 31.068 31.823 -0.041 0.000 0.658 182 V HN 0.783 nan 8.190 nan 0.000 0.455 183 K N 0.488 120.872 120.400 -0.027 0.000 2.009 183 K HA -0.263 4.057 4.320 0.000 0.000 0.210 183 K C 1.649 178.246 176.600 -0.004 0.000 1.049 183 K CA 2.126 58.400 56.287 -0.021 0.000 0.929 183 K CB -0.860 31.622 32.500 -0.031 0.000 0.714 183 K HN 0.331 nan 8.250 nan 0.000 0.440 184 D N 1.117 121.523 120.400 0.009 0.000 2.292 184 D HA -0.171 4.469 4.640 0.000 0.000 0.205 184 D C 0.719 177.043 176.300 0.040 0.000 0.994 184 D CA 0.970 54.995 54.000 0.041 0.000 0.897 184 D CB -0.316 40.522 40.800 0.063 0.000 0.907 184 D HN 0.341 nan 8.370 nan 0.000 0.467 185 I N 0.216 120.799 120.570 0.023 0.000 2.257 185 I HA 0.155 4.325 4.170 0.000 0.000 0.290 185 I C 0.181 176.307 176.117 0.015 0.000 1.137 185 I CA -0.679 60.635 61.300 0.023 0.000 1.255 185 I CB -0.136 37.876 38.000 0.021 0.000 1.485 185 I HN -0.169 nan 8.210 nan 0.000 0.534 186 S N 6.849 122.560 115.700 0.018 0.000 2.713 186 S HA 0.682 5.152 4.470 0.000 0.000 0.277 186 S C 0.443 175.053 174.600 0.017 0.000 1.168 186 S CA -0.652 57.556 58.200 0.013 0.000 0.994 186 S CB 1.335 64.541 63.200 0.011 0.000 1.054 186 S HN 0.612 nan 8.310 nan 0.000 0.555 187 R N -0.555 119.953 120.500 0.014 0.000 3.024 187 R HA 0.790 5.130 4.340 0.000 0.000 0.224 187 R C -0.153 176.157 176.300 0.016 0.000 1.490 187 R CA -0.731 55.379 56.100 0.017 0.000 1.057 187 R CB 0.485 30.794 30.300 0.015 0.000 1.723 187 R HN 0.815 nan 8.270 nan 0.000 0.520 188 T N -0.982 113.582 114.554 0.017 0.000 2.665 188 T HA -0.010 4.341 4.350 0.000 0.000 0.275 188 T C -1.584 173.125 174.700 0.016 0.000 1.755 188 T CA -0.635 61.475 62.100 0.016 0.000 0.974 188 T CB -0.234 68.643 68.868 0.016 0.000 2.069 188 T HN 0.493 nan 8.240 nan 0.000 0.418 189 D N 1.657 122.066 120.400 0.016 0.000 2.985 189 D HA 0.326 4.966 4.640 0.000 0.000 0.253 189 D C 1.045 177.355 176.300 0.017 0.000 1.282 189 D CA 2.147 56.156 54.000 0.015 0.000 1.560 189 D CB -0.988 39.821 40.800 0.015 0.000 1.171 189 D HN 1.079 nan 8.370 nan 0.000 0.537 190 G N 0.361 109.171 108.800 0.016 0.000 2.143 190 G HA2 0.033 3.993 3.960 0.000 0.000 0.175 190 G HA3 0.033 3.993 3.960 0.000 0.000 0.175 190 G C 0.744 175.656 174.900 0.020 0.000 1.004 190 G CA -0.028 45.082 45.100 0.017 0.000 0.671 190 G HN 1.120 nan 8.290 nan 0.000 0.512 191 G N -0.872 107.939 108.800 0.019 0.000 2.341 191 G HA2 -0.119 3.841 3.960 0.000 0.000 0.278 191 G HA3 -0.119 3.841 3.960 0.000 0.000 0.278 191 G C 0.009 174.925 174.900 0.026 0.000 1.111 191 G CA 0.812 45.925 45.100 0.020 0.000 0.982 191 G HN 0.912 nan 8.290 nan 0.000 0.502 192 R N -0.620 119.896 120.500 0.026 0.000 2.428 192 R HA 0.721 5.061 4.340 0.000 0.000 0.294 192 R C 1.316 177.634 176.300 0.031 0.000 1.000 192 R CA -0.643 55.476 56.100 0.031 0.000 0.960 192 R CB 0.547 30.865 30.300 0.029 0.000 1.076 192 R HN 0.401 nan 8.270 nan 0.000 0.475 193 M N 2.521 122.143 119.600 0.037 0.000 2.114 193 M HA 0.376 4.856 4.480 0.000 0.000 0.293 193 M C -0.520 175.799 176.300 0.032 0.000 1.201 193 M CA 0.007 55.329 55.300 0.036 0.000 1.107 193 M CB 0.664 33.291 32.600 0.045 0.000 1.405 193 M HN 0.435 nan 8.290 nan 0.000 0.486 194 L N 0.111 121.352 121.223 0.031 0.000 2.775 194 L HA 0.647 4.987 4.340 0.000 0.000 0.263 194 L C -1.911 174.980 176.870 0.034 0.000 1.017 194 L CA -0.451 54.407 54.840 0.029 0.000 0.891 194 L CB 2.431 44.505 42.059 0.026 0.000 1.482 194 L HN 0.618 nan 8.230 nan 0.000 0.410 195 I N 1.030 121.622 120.570 0.037 0.000 2.685 195 I HA 0.234 4.404 4.170 0.000 0.000 0.289 195 I C -1.313 174.843 176.117 0.064 0.000 1.292 195 I CA -0.607 60.722 61.300 0.049 0.000 1.050 195 I CB 1.905 39.928 38.000 0.039 0.000 1.301 195 I HN 0.537 nan 8.210 nan 0.000 0.425 196 H N 7.200 126.272 119.070 0.004 0.000 2.782 196 H HA 0.478 5.034 4.556 0.000 0.000 0.285 196 H C -0.777 174.555 175.328 0.007 0.000 1.093 196 H CA -0.128 55.922 56.048 0.002 0.000 1.410 196 H CB 0.862 30.623 29.762 -0.001 0.000 1.439 196 H HN 0.507 nan 8.280 nan 0.000 0.469 197 I N 1.832 122.226 120.570 -0.293 0.000 3.830 197 I HA 0.383 4.553 4.170 0.000 0.000 0.272 197 I C 1.203 177.091 176.117 -0.382 0.000 1.333 197 I CA -0.806 60.372 61.300 -0.202 0.000 1.006 197 I CB 1.026 38.949 38.000 -0.128 0.000 1.472 197 I HN 0.651 nan 8.210 nan 0.000 0.604 198 G N -0.381 108.311 108.800 -0.180 0.000 4.517 198 G HA2 0.104 4.064 3.960 0.000 0.000 0.258 198 G HA3 0.104 4.064 3.960 0.000 0.000 0.258 198 G C 1.167 176.025 174.900 -0.070 0.000 1.038 198 G CA 0.239 45.262 45.100 -0.128 0.000 0.810 198 G HN 0.744 nan 8.290 nan 0.000 0.383 199 R N 0.976 121.429 120.500 -0.079 0.000 2.312 199 R HA -0.282 4.058 4.340 0.000 0.000 0.233 199 R C 1.393 177.669 176.300 -0.040 0.000 1.097 199 R CA 2.306 58.370 56.100 -0.059 0.000 0.864 199 R CB -2.472 27.775 30.300 -0.088 0.000 0.987 199 R HN 0.469 nan 8.270 nan 0.000 0.405 200 T N -1.091 113.436 114.554 -0.046 0.000 2.946 200 T HA 0.135 4.485 4.350 0.000 0.000 0.311 200 T C 0.481 175.177 174.700 -0.007 0.000 1.063 200 T CA -0.061 62.022 62.100 -0.027 0.000 1.139 200 T CB 1.234 70.086 68.868 -0.027 0.000 0.994 200 T HN 0.390 nan 8.240 nan 0.000 0.547 201 K N 1.458 121.859 120.400 0.002 0.000 2.646 201 K HA 0.238 4.558 4.320 0.000 0.000 0.206 201 K C 0.215 176.822 176.600 0.011 0.000 1.069 201 K CA -0.435 55.860 56.287 0.013 0.000 1.067 201 K CB 0.076 32.591 32.500 0.025 0.000 0.807 201 K HN 0.940 nan 8.250 nan 0.000 0.482 202 T N -1.346 113.211 114.554 0.006 0.000 2.856 202 T HA 0.266 4.616 4.350 0.000 0.000 0.283 202 T C 0.994 175.696 174.700 0.003 0.000 1.008 202 T CA -0.814 61.289 62.100 0.005 0.000 0.997 202 T CB 1.165 70.035 68.868 0.004 0.000 0.992 202 T HN 0.055 nan 8.240 nan 0.000 0.454 203 L N 4.850 126.075 121.223 0.003 0.000 1.989 203 L HA 0.118 4.458 4.340 0.000 0.000 0.211 203 L C 1.126 177.997 176.870 0.003 0.000 1.071 203 L CA 1.940 56.781 54.840 0.003 0.000 0.749 203 L CB -0.303 41.757 42.059 0.001 0.000 0.890 203 L HN 0.677 nan 8.230 nan 0.000 0.431 204 V N -0.077 119.839 119.914 0.002 0.000 2.112 204 V HA 0.353 4.473 4.120 0.000 0.000 0.271 204 V C 0.587 176.682 176.094 0.001 0.000 1.465 204 V CA 0.356 62.657 62.300 0.002 0.000 1.419 204 V CB -0.833 30.991 31.823 0.002 0.000 1.409 204 V HN 0.455 nan 8.190 nan 0.000 0.495 205 S N 1.262 116.963 115.700 0.001 0.000 3.865 205 S HA 0.609 5.080 4.470 0.000 0.000 0.182 205 S C 0.513 175.111 174.600 -0.003 0.000 1.141 205 S CA 0.609 58.807 58.200 -0.002 0.000 1.257 205 S CB 1.466 64.662 63.200 -0.005 0.000 1.779 205 S HN 0.776 nan 8.310 nan 0.000 0.816 206 T N -1.208 113.342 114.554 -0.006 0.000 2.812 206 T HA 0.812 5.162 4.350 0.000 0.000 0.294 206 T C 0.251 174.951 174.700 0.000 0.000 1.159 206 T CA -0.011 62.086 62.100 -0.004 0.000 1.008 206 T CB 1.270 70.128 68.868 -0.017 0.000 1.289 206 T HN 0.533 nan 8.240 nan 0.000 0.514 207 A N -0.278 122.549 122.820 0.012 0.000 2.140 207 A HA 0.815 5.135 4.320 0.000 0.000 0.209 207 A C 1.216 178.807 177.584 0.010 0.000 1.181 207 A CA 0.681 52.736 52.037 0.030 0.000 0.824 207 A CB -0.459 18.576 19.000 0.060 0.000 0.879 207 A HN 2.063 nan 8.150 nan 0.000 0.480 208 G N -2.137 106.647 108.800 -0.027 0.000 2.353 208 G HA2 0.425 4.385 3.960 0.000 0.000 0.308 208 G HA3 0.425 4.385 3.960 0.000 0.000 0.308 208 G C -1.103 173.705 174.900 -0.153 0.000 1.418 208 G CA -0.186 44.827 45.100 -0.145 0.000 0.966 208 G HN 0.663 nan 8.290 nan 0.000 0.638 209 V N -0.518 119.260 119.914 -0.227 0.000 3.204 209 V HA 0.849 4.969 4.120 0.000 0.000 0.316 209 V C 0.090 176.090 176.094 -0.156 0.000 1.160 209 V CA -0.833 61.385 62.300 -0.137 0.000 1.044 209 V CB 2.042 33.806 31.823 -0.099 0.000 1.136 209 V HN 0.872 nan 8.190 nan 0.000 0.455 210 E N 0.755 120.929 120.200 -0.043 0.000 2.234 210 E HA 0.505 4.855 4.350 0.000 0.000 0.266 210 E C -1.211 175.382 176.600 -0.012 0.000 0.877 210 E CA -0.678 55.725 56.400 0.006 0.000 0.758 210 E CB 1.740 31.475 29.700 0.058 0.000 1.170 210 E HN 0.404 nan 8.360 nan 0.000 0.415 211 K N 1.336 121.730 120.400 -0.009 0.000 2.318 211 K HA 0.732 5.052 4.320 0.000 0.000 0.249 211 K C -1.208 175.392 176.600 0.000 0.000 0.942 211 K CA -0.749 55.528 56.287 -0.016 0.000 0.808 211 K CB 2.078 34.558 32.500 -0.033 0.000 1.189 211 K HN 0.553 nan 8.250 nan 0.000 0.428 212 A N 2.941 125.760 122.820 -0.002 0.000 2.322 212 A HA 0.851 5.171 4.320 0.000 0.000 0.327 212 A C -0.774 176.819 177.584 0.014 0.000 1.134 212 A CA -0.749 51.295 52.037 0.010 0.000 0.831 212 A CB 0.804 19.811 19.000 0.012 0.000 1.288 212 A HN 0.582 nan 8.150 nan 0.000 0.472 213 L N 0.154 121.395 121.223 0.030 0.000 2.309 213 L HA 0.740 5.080 4.340 0.000 0.000 0.261 213 L C 0.586 177.487 176.870 0.052 0.000 1.021 213 L CA -0.790 54.076 54.840 0.044 0.000 0.823 213 L CB 1.681 43.778 42.059 0.062 0.000 1.366 213 L HN 0.780 nan 8.230 nan 0.000 0.423 214 S N 0.132 115.873 115.700 0.070 0.000 2.623 214 S HA 0.423 4.893 4.470 0.000 0.000 0.278 214 S C 0.906 175.553 174.600 0.078 0.000 1.148 214 S CA -0.585 57.659 58.200 0.074 0.000 1.028 214 S CB 0.680 63.936 63.200 0.093 0.000 1.145 214 S HN 0.657 nan 8.310 nan 0.000 0.523 215 L N 0.495 121.762 121.223 0.073 0.000 2.291 215 L HA 0.136 4.476 4.340 0.000 0.000 0.214 215 L C 2.304 179.224 176.870 0.082 0.000 1.120 215 L CA 1.071 55.950 54.840 0.066 0.000 0.799 215 L CB -1.212 40.879 42.059 0.053 0.000 0.925 215 L HN 0.923 nan 8.230 nan 0.000 0.446 216 G N -0.442 108.423 108.800 0.109 0.000 2.648 216 G HA2 -0.118 3.842 3.960 0.000 0.000 0.217 216 G HA3 -0.118 3.842 3.960 0.000 0.000 0.217 216 G C 1.348 176.355 174.900 0.179 0.000 1.386 216 G CA 0.381 45.566 45.100 0.143 0.000 0.920 216 G HN 0.021 nan 8.290 nan 0.000 0.540 217 V N 1.150 121.207 119.914 0.237 0.000 2.736 217 V HA -0.206 3.914 4.120 0.000 0.000 0.262 217 V C 2.915 179.108 176.094 0.164 0.000 1.114 217 V CA 2.298 64.735 62.300 0.229 0.000 1.133 217 V CB -0.790 31.141 31.823 0.180 0.000 0.703 217 V HN 0.452 nan 8.190 nan 0.000 0.495 218 T N -1.569 113.061 114.554 0.127 0.000 2.976 218 T HA -0.049 4.301 4.350 0.000 0.000 0.257 218 T C 1.923 176.684 174.700 0.100 0.000 1.051 218 T CA 0.656 62.818 62.100 0.102 0.000 1.141 218 T CB -0.057 68.856 68.868 0.075 0.000 0.881 218 T HN 0.374 nan 8.240 nan 0.000 0.461 219 K N 0.375 120.832 120.400 0.096 0.000 2.362 219 K HA -0.003 4.317 4.320 0.000 0.000 0.200 219 K C 1.473 178.133 176.600 0.101 0.000 1.046 219 K CA 0.605 56.942 56.287 0.084 0.000 0.952 219 K CB 0.042 32.584 32.500 0.070 0.000 0.753 219 K HN 0.170 nan 8.250 nan 0.000 0.466 220 L N -0.489 120.813 121.223 0.132 0.000 2.185 220 L HA -0.054 4.286 4.340 0.000 0.000 0.198 220 L C 2.056 179.047 176.870 0.200 0.000 1.079 220 L CA 0.953 55.888 54.840 0.158 0.000 0.780 220 L CB -0.905 41.267 42.059 0.188 0.000 0.955 220 L HN -0.173 nan 8.230 nan 0.000 0.462 221 V N -0.017 120.021 119.914 0.208 0.000 2.636 221 V HA -0.321 3.799 4.120 0.000 0.000 0.258 221 V C 2.418 178.630 176.094 0.198 0.000 1.092 221 V CA 1.550 63.988 62.300 0.231 0.000 1.110 221 V CB -0.582 31.347 31.823 0.177 0.000 0.685 221 V HN 0.442 nan 8.190 nan 0.000 0.481 222 E N 0.129 120.415 120.200 0.143 0.000 1.996 222 E HA -0.207 4.143 4.350 0.000 0.000 0.197 222 E C 2.423 179.084 176.600 0.103 0.000 1.002 222 E CA 1.387 57.844 56.400 0.094 0.000 0.840 222 E CB -0.208 29.536 29.700 0.074 0.000 0.786 222 E HN 0.363 nan 8.360 nan 0.000 0.469 223 R N 0.028 120.599 120.500 0.117 0.000 2.191 223 R HA -0.272 4.068 4.340 0.000 0.000 0.248 223 R C 2.295 178.693 176.300 0.164 0.000 1.127 223 R CA 2.244 58.418 56.100 0.122 0.000 0.943 223 R CB -0.891 29.494 30.300 0.142 0.000 0.891 223 R HN 0.557 nan 8.270 nan 0.000 0.439 224 W N 0.936 122.268 121.300 0.054 0.000 2.290 224 W HA -0.310 4.350 4.660 0.000 0.000 0.318 224 W C 1.751 178.280 176.519 0.017 0.000 1.248 224 W CA 1.656 59.034 57.345 0.056 0.000 1.263 224 W CB -0.343 29.172 29.460 0.092 0.000 1.147 224 W HN 0.165 nan 8.180 nan 0.000 0.494 225 I N 0.926 121.405 120.570 -0.153 0.000 2.315 225 I HA -0.324 3.846 4.170 0.000 0.000 0.248 225 I C 2.899 178.882 176.117 -0.223 0.000 1.117 225 I CA 1.831 62.966 61.300 -0.276 0.000 1.404 225 I CB -0.822 37.104 38.000 -0.123 0.000 1.071 225 I HN -0.017 nan 8.210 nan 0.000 0.419 226 S N 0.411 116.043 115.700 -0.113 0.000 2.348 226 S HA -0.147 4.323 4.470 0.000 0.000 0.221 226 S C 2.030 176.557 174.600 -0.122 0.000 1.033 226 S CA 2.011 60.160 58.200 -0.084 0.000 1.010 226 S CB -0.424 62.761 63.200 -0.026 0.000 0.891 226 S HN 0.240 nan 8.310 nan 0.000 0.442 227 V N 2.376 122.209 119.914 -0.134 0.000 2.446 227 V HA -0.009 4.112 4.120 0.000 0.000 0.244 227 V C 2.856 178.753 176.094 -0.327 0.000 1.039 227 V CA 1.459 63.671 62.300 -0.147 0.000 1.045 227 V CB -1.285 30.526 31.823 -0.021 0.000 0.681 227 V HN 0.744 nan 8.190 nan 0.000 0.459 228 S N 1.236 116.506 115.700 -0.715 0.000 2.465 228 S HA -0.019 4.451 4.470 0.000 0.000 0.241 228 S C 1.807 176.104 174.600 -0.505 0.000 1.000 228 S CA 1.020 58.599 58.200 -1.035 0.000 0.964 228 S CB -0.737 61.144 63.200 -2.199 0.000 0.763 228 S HN 1.481 nan 8.310 nan 0.000 0.512 229 G N 0.106 108.695 108.800 -0.351 0.000 2.221 229 G HA2 -0.255 3.705 3.960 0.000 0.000 0.265 229 G HA3 -0.255 3.705 3.960 0.000 0.000 0.265 229 G C 0.521 175.304 174.900 -0.196 0.000 1.041 229 G CA 0.338 45.314 45.100 -0.208 0.000 0.807 229 G HN 0.661 nan 8.290 nan 0.000 0.502 230 V N 0.228 119.985 119.914 -0.263 0.000 2.427 230 V HA 0.159 4.279 4.120 0.000 0.000 0.248 230 V C 2.732 178.754 176.094 -0.121 0.000 1.051 230 V CA 2.623 64.806 62.300 -0.195 0.000 1.048 230 V CB -0.309 31.367 31.823 -0.245 0.000 0.666 230 V HN 1.292 nan 8.190 nan 0.000 0.456 231 A N -0.085 122.664 122.820 -0.117 0.000 2.081 231 A HA -0.058 4.263 4.320 0.000 0.000 0.213 231 A C 1.219 178.765 177.584 -0.063 0.000 1.374 231 A CA 1.088 53.078 52.037 -0.079 0.000 1.203 231 A CB -0.701 18.257 19.000 -0.070 0.000 0.786 231 A HN 0.664 nan 8.150 nan 0.000 0.535 232 D N 0.227 120.589 120.400 -0.063 0.000 2.584 232 D HA 0.051 4.691 4.640 0.000 0.000 0.254 232 D C 0.471 176.749 176.300 -0.037 0.000 1.085 232 D CA 1.310 55.281 54.000 -0.048 0.000 0.971 232 D CB -0.243 40.528 40.800 -0.047 0.000 1.103 232 D HN 0.660 nan 8.370 nan 0.000 0.453 233 D N 0.192 120.571 120.400 -0.034 0.000 2.517 233 D HA 0.227 4.867 4.640 0.000 0.000 0.301 233 D C -2.249 174.028 176.300 -0.038 0.000 1.202 233 D CA -1.775 52.206 54.000 -0.030 0.000 0.910 233 D CB 1.577 42.364 40.800 -0.022 0.000 1.021 233 D HN -0.229 nan 8.370 nan 0.000 0.499 234 P HA -0.243 nan 4.420 nan 0.000 0.224 234 P C 0.393 177.653 177.300 -0.066 0.000 1.138 234 P CA 1.012 64.082 63.100 -0.049 0.000 0.791 234 P CB -0.133 31.541 31.700 -0.043 0.000 0.750 235 N N -1.818 116.840 118.700 -0.070 0.000 2.461 235 N HA -0.026 4.714 4.740 0.000 0.000 0.188 235 N C 0.491 175.906 175.510 -0.158 0.000 1.134 235 N CA -0.246 52.742 53.050 -0.102 0.000 0.878 235 N CB -0.153 38.290 38.487 -0.074 0.000 0.972 235 N HN 0.184 nan 8.380 nan 0.000 0.456 236 N N 0.379 119.018 118.700 -0.102 0.000 2.415 236 N HA 0.028 4.768 4.740 0.000 0.000 0.248 236 N C -0.775 174.682 175.510 -0.088 0.000 1.271 236 N CA 0.432 53.447 53.050 -0.058 0.000 0.913 236 N CB 0.348 38.829 38.487 -0.010 0.000 1.129 236 N HN 0.018 nan 8.380 nan 0.000 0.444 237 Y N 0.551 120.874 120.300 0.039 0.000 2.376 237 Y HA 0.174 4.724 4.550 0.000 0.000 0.325 237 Y C 1.202 177.129 175.900 0.045 0.000 1.199 237 Y CA -0.575 57.561 58.100 0.059 0.000 1.206 237 Y CB 1.002 39.522 38.460 0.100 0.000 1.229 237 Y HN 0.398 nan 8.280 nan 0.000 0.480 238 L N 1.171 122.506 121.223 0.185 0.000 2.109 238 L HA 0.064 4.404 4.340 0.000 0.000 0.207 238 L C -0.294 176.570 176.870 -0.009 0.000 1.086 238 L CA 1.466 56.289 54.840 -0.029 0.000 0.760 238 L CB -0.207 41.709 42.059 -0.239 0.000 0.910 238 L HN 0.384 nan 8.230 nan 0.000 0.437 239 F N 0.044 120.210 119.950 0.360 0.000 2.411 239 F HA 0.407 4.934 4.527 0.000 0.000 0.352 239 F C 0.574 176.499 175.800 0.210 0.000 1.123 239 F CA -1.197 56.970 58.000 0.277 0.000 1.044 239 F CB 0.390 39.456 39.000 0.110 0.000 1.135 239 F HN 0.062 nan 8.300 nan 0.000 0.461 240 C N 2.454 122.054 119.300 0.500 0.000 2.822 240 C HA 0.870 5.331 4.460 0.000 0.000 0.341 240 C C -0.130 175.008 174.990 0.246 0.000 1.301 240 C CA -1.396 57.816 59.018 0.323 0.000 1.706 240 C CB 1.872 29.810 27.740 0.330 0.000 2.178 240 C HN 0.929 nan 8.230 nan 0.000 0.481 241 R N 0.623 121.216 120.500 0.155 0.000 2.410 241 R HA 0.708 5.048 4.340 0.000 0.000 0.288 241 R C -1.566 174.820 176.300 0.142 0.000 1.051 241 R CA -0.264 55.892 56.100 0.092 0.000 1.021 241 R CB 0.749 31.076 30.300 0.045 0.000 1.032 241 R HN 0.613 nan 8.270 nan 0.000 0.481 242 V N 4.486 124.466 119.914 0.109 0.000 2.357 242 V HA 0.322 4.442 4.120 0.000 0.000 0.284 242 V C 0.493 176.629 176.094 0.070 0.000 1.018 242 V CA -0.818 61.563 62.300 0.136 0.000 0.841 242 V CB 1.268 33.202 31.823 0.185 0.000 0.991 242 V HN 0.785 nan 8.190 nan 0.000 0.437 243 R N 2.844 123.384 120.500 0.066 0.000 2.840 243 R HA 0.144 4.484 4.340 0.000 0.000 0.282 243 R C 1.771 178.093 176.300 0.035 0.000 1.133 243 R CA -0.140 55.985 56.100 0.042 0.000 1.208 243 R CB 0.419 30.741 30.300 0.037 0.000 1.160 243 R HN 0.784 nan 8.270 nan 0.000 0.576 244 K N 0.683 121.098 120.400 0.025 0.000 2.280 244 K HA -0.158 4.163 4.320 0.000 0.000 0.202 244 K C 0.647 177.261 176.600 0.024 0.000 1.047 244 K CA 1.856 58.156 56.287 0.020 0.000 0.942 244 K CB -0.162 32.346 32.500 0.014 0.000 0.739 244 K HN 0.524 nan 8.250 nan 0.000 0.457 245 N N 0.609 119.325 118.700 0.027 0.000 2.467 245 N HA 0.015 4.755 4.740 0.000 0.000 0.184 245 N C 1.051 176.582 175.510 0.035 0.000 1.106 245 N CA 0.895 53.961 53.050 0.027 0.000 0.892 245 N CB 0.160 38.661 38.487 0.024 0.000 0.969 245 N HN 0.477 nan 8.380 nan 0.000 0.454 246 G N -0.807 108.021 108.800 0.046 0.000 2.132 246 G HA2 -0.215 3.745 3.960 0.000 0.000 0.228 246 G HA3 -0.215 3.745 3.960 0.000 0.000 0.228 246 G C -0.643 174.303 174.900 0.078 0.000 1.000 246 G CA 0.160 45.298 45.100 0.064 0.000 0.693 246 G HN 0.286 nan 8.290 nan 0.000 0.515 247 V N 0.802 120.757 119.914 0.068 0.000 2.398 247 V HA 0.793 4.913 4.120 0.000 0.000 0.286 247 V C 0.848 176.994 176.094 0.087 0.000 1.026 247 V CA -0.294 62.043 62.300 0.062 0.000 0.868 247 V CB 1.431 33.276 31.823 0.037 0.000 0.982 247 V HN 1.046 nan 8.190 nan 0.000 0.443 248 A N 3.961 126.840 122.820 0.099 0.000 2.304 248 A HA 0.820 5.140 4.320 0.000 0.000 0.271 248 A C 0.343 177.977 177.584 0.083 0.000 1.091 248 A CA 0.039 52.164 52.037 0.147 0.000 0.812 248 A CB 0.751 19.839 19.000 0.145 0.000 1.056 248 A HN 1.449 nan 8.150 nan 0.000 0.489 249 A N 2.995 125.883 122.820 0.112 0.000 2.646 249 A HA 0.653 4.973 4.320 0.000 0.000 0.312 249 A C -2.688 174.950 177.584 0.091 0.000 1.245 249 A CA -1.390 50.693 52.037 0.077 0.000 0.755 249 A CB 0.096 19.137 19.000 0.068 0.000 1.132 249 A HN 0.581 nan 8.150 nan 0.000 0.458 250 P HA 0.287 nan 4.420 nan 0.000 0.270 250 P C -0.008 177.351 177.300 0.097 0.000 1.227 250 P CA 0.269 63.417 63.100 0.079 0.000 0.788 250 P CB 0.788 32.503 31.700 0.025 0.000 0.926 251 S N -0.058 115.728 115.700 0.144 0.000 2.240 251 S HA 0.403 4.873 4.470 0.000 0.000 0.234 251 S C 0.510 175.269 174.600 0.266 0.000 0.850 251 S CA -0.014 58.282 58.200 0.159 0.000 1.015 251 S CB -0.417 62.863 63.200 0.134 0.000 1.268 251 S HN 0.404 nan 8.310 nan 0.000 0.384 252 A N 2.985 125.900 122.820 0.158 0.000 2.172 252 A HA 0.074 4.394 4.320 0.000 0.000 0.216 252 A C 1.886 179.580 177.584 0.184 0.000 1.154 252 A CA 1.900 53.992 52.037 0.092 0.000 0.701 252 A CB -0.463 18.532 19.000 -0.009 0.000 0.789 252 A HN 0.705 nan 8.150 nan 0.000 0.465 253 T N -1.122 113.554 114.554 0.203 0.000 3.060 253 T HA 0.273 4.623 4.350 0.000 0.000 0.249 253 T C 0.266 175.095 174.700 0.214 0.000 1.079 253 T CA 0.746 62.956 62.100 0.184 0.000 1.013 253 T CB -0.162 68.766 68.868 0.101 0.000 0.975 253 T HN 0.303 nan 8.240 nan 0.000 0.518 254 S N 0.669 116.508 115.700 0.230 0.000 2.588 254 S HA 0.536 5.006 4.470 0.000 0.000 0.275 254 S C -1.550 172.897 174.600 -0.255 0.000 1.130 254 S CA -0.927 57.297 58.200 0.040 0.000 0.855 254 S CB 2.059 65.274 63.200 0.025 0.000 1.116 254 S HN 0.503 nan 8.310 nan 0.000 0.472 255 Q N 1.348 120.959 119.800 -0.314 0.000 2.353 255 Q HA 0.609 4.949 4.340 0.000 0.000 0.268 255 Q C -1.108 174.774 176.000 -0.196 0.000 1.045 255 Q CA -0.850 54.669 55.803 -0.473 0.000 0.811 255 Q CB 1.110 29.490 28.738 -0.598 0.000 1.305 255 Q HN 0.555 nan 8.270 nan 0.000 0.447 256 L N 3.289 124.427 121.223 -0.142 0.000 2.628 256 L HA -0.005 4.335 4.340 0.000 0.000 0.274 256 L C 0.679 177.514 176.870 -0.058 0.000 1.209 256 L CA 0.224 55.023 54.840 -0.069 0.000 0.930 256 L CB 0.477 42.506 42.059 -0.049 0.000 1.183 256 L HN 0.953 nan 8.230 nan 0.000 0.492 257 S N 2.991 118.665 115.700 -0.043 0.000 2.569 257 S HA -0.023 4.447 4.470 0.000 0.000 0.274 257 S C 1.049 175.644 174.600 -0.008 0.000 1.353 257 S CA -0.370 57.819 58.200 -0.018 0.000 1.023 257 S CB 0.738 63.932 63.200 -0.011 0.000 0.876 257 S HN 0.654 nan 8.310 nan 0.000 0.540 258 N N 1.747 120.461 118.700 0.023 0.000 2.289 258 N HA -0.066 4.674 4.740 0.000 0.000 0.184 258 N C 1.848 177.376 175.510 0.029 0.000 1.016 258 N CA 1.311 54.387 53.050 0.043 0.000 0.872 258 N CB -0.685 37.841 38.487 0.065 0.000 0.973 258 N HN 0.638 nan 8.380 nan 0.000 0.433 259 S N -0.051 115.657 115.700 0.013 0.000 2.365 259 S HA -0.137 4.333 4.470 0.000 0.000 0.225 259 S C 1.929 176.515 174.600 -0.023 0.000 1.039 259 S CA 1.372 59.574 58.200 0.003 0.000 1.033 259 S CB -0.342 62.858 63.200 -0.001 0.000 0.887 259 S HN 0.490 nan 8.310 nan 0.000 0.447 260 A N 1.108 123.894 122.820 -0.056 0.000 1.877 260 A HA -0.006 4.314 4.320 0.000 0.000 0.216 260 A C 2.141 179.607 177.584 -0.198 0.000 1.186 260 A CA 1.437 53.405 52.037 -0.115 0.000 0.620 260 A CB -0.845 18.079 19.000 -0.127 0.000 0.822 260 A HN 0.525 nan 8.150 nan 0.000 0.443 261 L N -0.553 120.548 121.223 -0.203 0.000 2.042 261 L HA -0.159 4.181 4.340 0.000 0.000 0.210 261 L C 2.754 179.586 176.870 -0.065 0.000 1.076 261 L CA 1.240 55.890 54.840 -0.316 0.000 0.749 261 L CB -0.765 41.285 42.059 -0.016 0.000 0.893 261 L HN 0.489 nan 8.230 nan 0.000 0.432 262 G N -0.719 108.127 108.800 0.077 0.000 2.484 262 G HA2 -0.106 3.854 3.960 0.000 0.000 0.218 262 G HA3 -0.106 3.854 3.960 0.000 0.000 0.218 262 G C 1.572 176.548 174.900 0.127 0.000 1.130 262 G CA 0.606 45.819 45.100 0.188 0.000 0.784 262 G HN 0.484 nan 8.290 nan 0.000 0.543 263 G N 1.438 110.237 108.800 -0.002 0.000 2.421 263 G HA2 -0.169 3.791 3.960 0.000 0.000 0.216 263 G HA3 -0.169 3.791 3.960 0.000 0.000 0.216 263 G C 1.710 176.580 174.900 -0.050 0.000 1.171 263 G CA 0.785 45.869 45.100 -0.027 0.000 0.775 263 G HN 0.439 nan 8.290 nan 0.000 0.543 264 I N -0.352 120.096 120.570 -0.204 0.000 2.423 264 I HA -0.141 4.029 4.170 0.000 0.000 0.254 264 I C 2.290 178.325 176.117 -0.137 0.000 1.151 264 I CA 0.736 61.865 61.300 -0.284 0.000 1.421 264 I CB -0.206 37.400 38.000 -0.658 0.000 1.079 264 I HN 0.030 nan 8.210 nan 0.000 0.431 265 F N 0.863 120.819 119.950 0.009 0.000 2.234 265 F HA 0.051 4.578 4.527 0.000 0.000 0.296 265 F C 2.410 178.333 175.800 0.204 0.000 1.089 265 F CA 1.105 59.161 58.000 0.093 0.000 1.343 265 F CB -1.026 38.032 39.000 0.097 0.000 1.040 265 F HN -0.027 nan 8.300 nan 0.000 0.498 266 G N -0.524 108.462 108.800 0.311 0.000 2.424 266 G HA2 -0.146 3.814 3.960 0.000 0.000 0.214 266 G HA3 -0.146 3.814 3.960 0.000 0.000 0.214 266 G C 1.954 176.980 174.900 0.209 0.000 1.202 266 G CA 0.851 46.081 45.100 0.217 0.000 0.793 266 G HN 0.411 nan 8.290 nan 0.000 0.534 267 A N 0.507 123.406 122.820 0.131 0.000 1.884 267 A HA -0.155 4.165 4.320 0.000 0.000 0.219 267 A C 2.521 180.197 177.584 0.153 0.000 1.197 267 A CA 2.925 55.020 52.037 0.097 0.000 0.637 267 A CB -1.333 17.681 19.000 0.022 0.000 0.827 267 A HN 0.326 nan 8.150 nan 0.000 0.450 268 T N -1.268 113.401 114.554 0.193 0.000 2.759 268 T HA -0.188 4.162 4.350 0.000 0.000 0.269 268 T C 1.867 176.838 174.700 0.452 0.000 1.042 268 T CA 1.452 63.715 62.100 0.272 0.000 1.140 268 T CB -0.494 68.508 68.868 0.222 0.000 0.864 268 T HN 0.681 nan 8.240 nan 0.000 0.455 269 H N 1.695 121.028 119.070 0.438 0.000 2.389 269 H HA -0.041 4.515 4.556 0.000 0.000 0.299 269 H C 2.590 178.019 175.328 0.168 0.000 1.081 269 H CA 1.759 57.934 56.048 0.211 0.000 1.345 269 H CB 0.016 29.695 29.762 -0.137 0.000 1.393 269 H HN 0.373 nan 8.280 nan 0.000 0.520 270 R N 0.621 121.235 120.500 0.190 0.000 2.092 270 R HA -0.102 4.238 4.340 0.000 0.000 0.231 270 R C 2.545 178.875 176.300 0.049 0.000 1.119 270 R CA 1.374 57.535 56.100 0.103 0.000 0.970 270 R CB -0.634 29.731 30.300 0.109 0.000 0.864 270 R HN 0.303 nan 8.270 nan 0.000 0.440 271 L N 1.039 122.308 121.223 0.077 0.000 1.990 271 L HA -0.175 4.165 4.340 0.000 0.000 0.213 271 L C 2.181 179.044 176.870 -0.013 0.000 1.072 271 L CA 1.911 56.777 54.840 0.043 0.000 0.755 271 L CB -0.239 41.864 42.059 0.074 0.000 0.889 271 L HN 0.327 nan 8.230 nan 0.000 0.432 272 I N -1.945 118.614 120.570 -0.019 0.000 2.277 272 I HA -0.242 3.928 4.170 0.000 0.000 0.243 272 I C 1.799 177.639 176.117 -0.461 0.000 1.094 272 I CA 1.288 62.450 61.300 -0.229 0.000 1.393 272 I CB -0.344 37.519 38.000 -0.228 0.000 1.078 272 I HN 0.247 nan 8.210 nan 0.000 0.417 273 Y N 0.987 121.100 120.300 -0.311 0.000 2.478 273 Y HA 0.393 4.943 4.550 0.000 0.000 0.261 273 Y C 1.398 177.196 175.900 -0.170 0.000 1.127 273 Y CA 0.205 58.114 58.100 -0.319 0.000 1.288 273 Y CB -0.406 37.681 38.460 -0.621 0.000 1.084 273 Y HN 0.227 nan 8.280 nan 0.000 0.530 274 G N 0.851 109.648 108.800 -0.005 0.000 2.846 274 G HA2 0.038 3.998 3.960 0.000 0.000 0.660 274 G HA3 0.038 3.998 3.960 0.000 0.000 0.660 274 G C 0.169 175.096 174.900 0.046 0.000 1.464 274 G CA -0.847 44.263 45.100 0.016 0.000 0.891 274 G HN 0.807 nan 8.290 nan 0.000 0.552 275 A N 0.028 122.869 122.820 0.036 0.000 2.607 275 A HA 0.241 4.561 4.320 0.000 0.000 0.226 275 A C 0.922 178.534 177.584 0.046 0.000 1.528 275 A CA 2.126 54.185 52.037 0.037 0.000 1.519 275 A CB -0.118 18.895 19.000 0.022 0.000 1.095 275 A HN 1.682 nan 8.150 nan 0.000 0.500 276 K N 2.098 122.519 120.400 0.035 0.000 2.451 276 K HA 0.257 4.577 4.320 0.000 0.000 0.280 276 K C 0.435 177.043 176.600 0.013 0.000 1.020 276 K CA 0.575 56.876 56.287 0.023 0.000 1.008 276 K CB 0.481 32.986 32.500 0.008 0.000 0.917 276 K HN 0.710 nan 8.250 nan 0.000 0.478 277 D N 1.087 121.492 120.400 0.009 0.000 2.384 277 D HA 0.061 4.701 4.640 0.000 0.000 0.257 277 D C -0.508 175.787 176.300 -0.007 0.000 1.226 277 D CA -0.557 53.446 54.000 0.005 0.000 1.129 277 D CB -0.398 40.409 40.800 0.012 0.000 1.197 277 D HN 0.289 nan 8.370 nan 0.000 0.571 278 D N -0.099 120.296 120.400 -0.008 0.000 3.061 278 D HA 0.068 4.708 4.640 0.000 0.000 0.226 278 D C 0.902 177.191 176.300 -0.017 0.000 1.168 278 D CA 1.208 55.201 54.000 -0.012 0.000 0.822 278 D CB 0.311 41.104 40.800 -0.011 0.000 1.152 278 D HN 0.508 nan 8.370 nan 0.000 0.555 279 S N 1.906 117.597 115.700 -0.016 0.000 1.630 279 S HA -0.241 4.229 4.470 0.000 0.000 0.242 279 S C 1.404 175.991 174.600 -0.023 0.000 0.845 279 S CA 2.070 60.258 58.200 -0.019 0.000 1.337 279 S CB -1.319 61.869 63.200 -0.021 0.000 1.633 279 S HN 1.552 nan 8.310 nan 0.000 0.521 280 G N 0.240 109.024 108.800 -0.027 0.000 2.205 280 G HA2 0.147 4.107 3.960 0.000 0.000 0.180 280 G HA3 0.147 4.107 3.960 0.000 0.000 0.180 280 G C -0.252 174.623 174.900 -0.042 0.000 1.004 280 G CA 0.938 46.021 45.100 -0.029 0.000 0.670 280 G HN 1.446 nan 8.290 nan 0.000 0.496 281 Q N -1.056 118.713 119.800 -0.052 0.000 2.849 281 Q HA 0.584 4.924 4.340 0.000 0.000 0.267 281 Q C -0.573 175.368 176.000 -0.100 0.000 0.957 281 Q CA -0.454 55.303 55.803 -0.077 0.000 0.856 281 Q CB 0.700 29.394 28.738 -0.075 0.000 1.740 281 Q HN 0.701 nan 8.270 nan 0.000 0.441 282 R N 3.264 123.666 120.500 -0.165 0.000 2.011 282 R HA -0.108 4.232 4.340 0.000 0.000 0.379 282 R C -1.308 174.877 176.300 -0.193 0.000 1.107 282 R CA 0.905 56.845 56.100 -0.267 0.000 0.754 282 R CB -1.920 28.273 30.300 -0.178 0.000 2.460 282 R HN 0.894 nan 8.270 nan 0.000 0.482 283 Y N -1.170 119.082 120.300 -0.079 0.000 4.032 283 Y HA -0.314 4.236 4.550 0.000 0.000 0.230 283 Y C 1.529 177.336 175.900 -0.154 0.000 1.202 283 Y CA 0.977 59.013 58.100 -0.107 0.000 1.878 283 Y CB -1.962 36.446 38.460 -0.087 0.000 1.586 283 Y HN 0.588 nan 8.280 nan 0.000 0.673 284 L N -1.645 119.543 121.223 -0.058 0.000 2.313 284 L HA 0.189 4.529 4.340 0.000 0.000 0.214 284 L C 1.643 178.299 176.870 -0.357 0.000 1.119 284 L CA 0.974 55.731 54.840 -0.138 0.000 0.809 284 L CB -0.142 41.860 42.059 -0.095 0.000 0.933 284 L HN 0.404 nan 8.230 nan 0.000 0.449 285 A N -1.932 120.640 122.820 -0.413 0.000 2.470 285 A HA 0.489 4.809 4.320 0.000 0.000 0.271 285 A C -1.508 175.789 177.584 -0.480 0.000 1.269 285 A CA -0.581 50.919 52.037 -0.895 0.000 0.828 285 A CB 0.423 19.116 19.000 -0.512 0.000 1.374 285 A HN 0.023 nan 8.150 nan 0.000 0.454 286 W N 1.624 122.728 121.300 -0.327 0.000 2.253 286 W HA 0.457 5.117 4.660 0.000 0.000 0.322 286 W C 0.649 177.105 176.519 -0.105 0.000 1.342 286 W CA 0.061 57.321 57.345 -0.143 0.000 1.218 286 W CB 0.853 30.354 29.460 0.069 0.000 1.205 286 W HN 0.823 nan 8.180 nan 0.000 0.551 287 S N 0.407 116.102 115.700 -0.009 0.000 2.751 287 S HA 0.642 5.112 4.470 0.000 0.000 0.310 287 S C 1.099 175.531 174.600 -0.280 0.000 1.128 287 S CA -0.227 57.968 58.200 -0.008 0.000 0.931 287 S CB 1.449 64.723 63.200 0.124 0.000 1.177 287 S HN 0.539 nan 8.310 nan 0.000 0.530 288 G N -0.352 108.452 108.800 0.006 0.000 2.507 288 G HA2 -0.217 3.743 3.960 0.000 0.000 0.221 288 G HA3 -0.217 3.743 3.960 0.000 0.000 0.221 288 G C 1.098 176.030 174.900 0.054 0.000 1.119 288 G CA 0.947 46.118 45.100 0.119 0.000 0.751 288 G HN 0.906 nan 8.290 nan 0.000 0.574 289 H N -0.232 118.727 119.070 -0.184 0.000 2.551 289 H HA 0.103 4.659 4.556 0.000 0.000 0.266 289 H C 2.643 177.819 175.328 -0.254 0.000 0.964 289 H CA 0.243 56.195 56.048 -0.159 0.000 1.180 289 H CB 0.483 30.206 29.762 -0.066 0.000 1.408 289 H HN 0.359 nan 8.280 nan 0.000 0.563 290 S N 1.079 116.587 115.700 -0.321 0.000 2.374 290 S HA -0.245 4.225 4.470 0.000 0.000 0.227 290 S C 2.462 176.975 174.600 -0.146 0.000 1.037 290 S CA 1.064 59.092 58.200 -0.288 0.000 1.024 290 S CB -0.177 62.789 63.200 -0.390 0.000 0.861 290 S HN 0.523 nan 8.310 nan 0.000 0.456 291 A N 1.681 124.404 122.820 -0.162 0.000 1.877 291 A HA -0.088 4.232 4.320 0.000 0.000 0.216 291 A C 2.188 179.817 177.584 0.076 0.000 1.186 291 A CA 1.489 53.644 52.037 0.197 0.000 0.620 291 A CB -0.511 18.686 19.000 0.329 0.000 0.822 291 A HN 0.378 nan 8.150 nan 0.000 0.443 292 R N -0.771 119.715 120.500 -0.024 0.000 2.088 292 R HA -0.106 4.234 4.340 0.000 0.000 0.232 292 R C 1.990 178.349 176.300 0.098 0.000 1.136 292 R CA 1.690 57.800 56.100 0.016 0.000 0.926 292 R CB -0.754 29.534 30.300 -0.021 0.000 0.837 292 R HN 0.304 nan 8.270 nan 0.000 0.429 293 V N 0.051 119.964 119.914 -0.002 0.000 2.636 293 V HA -0.252 3.868 4.120 0.000 0.000 0.258 293 V C 2.015 178.077 176.094 -0.054 0.000 1.092 293 V CA 2.108 64.312 62.300 -0.159 0.000 1.110 293 V CB -0.680 30.875 31.823 -0.446 0.000 0.685 293 V HN 0.668 nan 8.190 nan 0.000 0.481 294 G N -1.378 107.432 108.800 0.017 0.000 2.486 294 G HA2 0.062 4.022 3.960 0.000 0.000 0.210 294 G HA3 0.062 4.022 3.960 0.000 0.000 0.210 294 G C 1.747 176.690 174.900 0.071 0.000 1.168 294 G CA 0.707 45.848 45.100 0.069 0.000 0.820 294 G HN 0.546 nan 8.290 nan 0.000 0.544 295 A N 1.634 124.433 122.820 -0.035 0.000 1.884 295 A HA 0.069 4.389 4.320 0.000 0.000 0.219 295 A C 2.822 180.341 177.584 -0.108 0.000 1.197 295 A CA 2.819 54.668 52.037 -0.313 0.000 0.637 295 A CB -1.109 17.571 19.000 -0.534 0.000 0.827 295 A HN 0.932 nan 8.150 nan 0.000 0.450 296 A N -0.092 122.725 122.820 -0.006 0.000 1.869 296 A HA -0.279 4.041 4.320 0.000 0.000 0.218 296 A C 2.226 179.811 177.584 0.002 0.000 1.203 296 A CA 2.112 54.166 52.037 0.028 0.000 0.638 296 A CB -0.641 18.402 19.000 0.072 0.000 0.831 296 A HN 0.612 nan 8.150 nan 0.000 0.450 297 R N -0.510 119.997 120.500 0.013 0.000 2.091 297 R HA -0.120 4.220 4.340 0.000 0.000 0.238 297 R C 1.827 178.136 176.300 0.014 0.000 1.136 297 R CA 1.420 57.526 56.100 0.010 0.000 0.959 297 R CB -0.512 29.797 30.300 0.016 0.000 0.856 297 R HN 0.527 nan 8.270 nan 0.000 0.437 298 D N 0.515 120.931 120.400 0.027 0.000 2.117 298 D HA -0.164 4.476 4.640 0.000 0.000 0.197 298 D C 1.849 178.160 176.300 0.017 0.000 0.987 298 D CA 1.305 55.331 54.000 0.043 0.000 0.829 298 D CB -0.049 40.814 40.800 0.104 0.000 0.961 298 D HN 0.212 nan 8.370 nan 0.000 0.460 299 M N 0.075 119.670 119.600 -0.010 0.000 2.394 299 M HA -0.062 4.418 4.480 0.000 0.000 0.264 299 M C 1.960 178.254 176.300 -0.010 0.000 1.073 299 M CA 0.614 55.904 55.300 -0.017 0.000 1.111 299 M CB 0.217 32.797 32.600 -0.032 0.000 1.401 299 M HN -0.042 nan 8.290 nan 0.000 0.448 300 A N 0.023 122.838 122.820 -0.010 0.000 1.878 300 A HA -0.048 4.272 4.320 0.000 0.000 0.213 300 A C 2.026 179.606 177.584 -0.006 0.000 1.192 300 A CA 0.829 52.858 52.037 -0.014 0.000 0.619 300 A CB -0.374 18.613 19.000 -0.021 0.000 0.837 300 A HN 0.352 nan 8.150 nan 0.000 0.446 301 R N -0.228 120.273 120.500 0.002 0.000 2.105 301 R HA -0.113 4.227 4.340 0.000 0.000 0.239 301 R C 1.918 178.222 176.300 0.007 0.000 1.135 301 R CA 1.230 57.334 56.100 0.006 0.000 0.967 301 R CB -0.397 29.912 30.300 0.014 0.000 0.861 301 R HN 0.458 nan 8.270 nan 0.000 0.442 302 A N 0.584 123.410 122.820 0.008 0.000 2.265 302 A HA 0.181 4.501 4.320 0.000 0.000 0.213 302 A C 0.826 178.412 177.584 0.003 0.000 1.255 302 A CA 0.568 52.611 52.037 0.009 0.000 0.862 302 A CB -0.519 18.489 19.000 0.013 0.000 0.852 302 A HN 0.438 nan 8.150 nan 0.000 0.484 303 G N -0.546 108.254 108.800 -0.001 0.000 2.363 303 G HA2 -0.104 3.856 3.960 0.000 0.000 0.286 303 G HA3 -0.104 3.856 3.960 0.000 0.000 0.286 303 G C -0.244 174.653 174.900 -0.005 0.000 0.975 303 G CA 0.343 45.441 45.100 -0.004 0.000 1.309 303 G HN 0.892 nan 8.290 nan 0.000 0.491 304 V N 2.082 121.991 119.914 -0.008 0.000 2.378 304 V HA 0.605 4.725 4.120 0.000 0.000 0.288 304 V C 1.077 177.164 176.094 -0.012 0.000 1.016 304 V CA -0.358 61.937 62.300 -0.008 0.000 0.840 304 V CB 1.468 33.286 31.823 -0.008 0.000 0.994 304 V HN 1.318 nan 8.190 nan 0.000 0.431 305 S N 5.448 121.142 115.700 -0.010 0.000 2.558 305 S HA 0.001 4.471 4.470 0.000 0.000 0.297 305 S C 1.183 175.773 174.600 -0.016 0.000 1.283 305 S CA -0.290 57.902 58.200 -0.013 0.000 1.044 305 S CB 0.171 63.366 63.200 -0.009 0.000 0.789 305 S HN 0.552 nan 8.310 nan 0.000 0.500 306 I N 1.736 122.292 120.570 -0.024 0.000 2.800 306 I HA -0.071 4.099 4.170 0.000 0.000 0.266 306 I C -0.884 175.225 176.117 -0.013 0.000 1.249 306 I CA 0.320 61.601 61.300 -0.032 0.000 1.458 306 I CB -2.616 35.355 38.000 -0.050 0.000 1.093 306 I HN 0.501 nan 8.210 nan 0.000 0.466 307 P HA -0.158 nan 4.420 nan 0.000 0.198 307 P C 1.595 178.908 177.300 0.021 0.000 1.043 307 P CA 1.054 64.159 63.100 0.007 0.000 0.892 307 P CB -0.013 31.689 31.700 0.003 0.000 0.701 308 E N -0.301 119.909 120.200 0.015 0.000 2.172 308 E HA -0.225 4.125 4.350 0.000 0.000 0.213 308 E C 1.926 178.556 176.600 0.052 0.000 1.051 308 E CA 1.489 57.902 56.400 0.022 0.000 0.860 308 E CB -1.226 28.478 29.700 0.006 0.000 0.755 308 E HN 0.151 nan 8.360 nan 0.000 0.462 309 I N 0.058 120.650 120.570 0.036 0.000 2.076 309 I HA -0.286 3.884 4.170 0.000 0.000 0.237 309 I C 2.300 178.492 176.117 0.126 0.000 1.059 309 I CA 1.752 63.081 61.300 0.049 0.000 1.317 309 I CB -0.682 37.305 38.000 -0.022 0.000 1.037 309 I HN 0.300 nan 8.210 nan 0.000 0.398 310 M N 0.179 119.816 119.600 0.062 0.000 2.752 310 M HA 0.047 4.527 4.480 0.000 0.000 0.216 310 M C 1.080 177.515 176.300 0.226 0.000 1.261 310 M CA 0.992 56.371 55.300 0.132 0.000 1.020 310 M CB 0.090 32.682 32.600 -0.014 0.000 1.686 310 M HN 0.247 nan 8.290 nan 0.000 0.447 311 Q N -0.617 119.309 119.800 0.210 0.000 2.485 311 Q HA 0.339 4.679 4.340 0.000 0.000 0.228 311 Q C 1.671 177.699 176.000 0.047 0.000 0.763 311 Q CA 0.601 56.467 55.803 0.106 0.000 0.959 311 Q CB 0.279 29.049 28.738 0.052 0.000 1.314 311 Q HN 0.702 nan 8.270 nan 0.000 0.508 312 A N 0.052 122.907 122.820 0.060 0.000 2.248 312 A HA 0.063 4.383 4.320 0.000 0.000 0.210 312 A C 1.493 179.013 177.584 -0.106 0.000 1.174 312 A CA 1.481 53.508 52.037 -0.017 0.000 0.750 312 A CB -0.372 18.622 19.000 -0.010 0.000 0.780 312 A HN 0.438 nan 8.150 nan 0.000 0.478 313 G N -2.476 106.229 108.800 -0.157 0.000 3.079 313 G HA2 0.394 4.354 3.960 0.000 0.000 0.233 313 G HA3 0.394 4.354 3.960 0.000 0.000 0.233 313 G C 0.976 175.523 174.900 -0.588 0.000 1.062 313 G CA 0.420 45.144 45.100 -0.626 0.000 0.809 313 G HN 1.500 nan 8.290 nan 0.000 0.535 314 G N -0.489 108.157 108.800 -0.257 0.000 2.182 314 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 314 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 314 G C 0.095 174.917 174.900 -0.130 0.000 1.042 314 G CA -0.207 44.791 45.100 -0.170 0.000 0.775 314 G HN 0.233 nan 8.290 nan 0.000 0.501 315 W N 0.642 121.908 121.300 -0.056 0.000 2.546 315 W HA 0.518 5.178 4.660 0.000 0.000 0.323 315 W C 1.138 177.624 176.519 -0.056 0.000 1.272 315 W CA 0.329 57.635 57.345 -0.065 0.000 1.404 315 W CB 0.795 30.202 29.460 -0.088 0.000 1.411 315 W HN 0.101 nan 8.180 nan 0.000 0.480 316 T N 3.638 118.293 114.554 0.168 0.000 3.219 316 T HA -0.056 4.294 4.350 0.000 0.000 0.249 316 T C 0.033 174.774 174.700 0.068 0.000 1.099 316 T CA 0.400 62.552 62.100 0.087 0.000 0.988 316 T CB -0.625 68.272 68.868 0.048 0.000 0.999 316 T HN 0.427 nan 8.240 nan 0.000 0.550 317 N N -0.116 118.632 118.700 0.081 0.000 2.812 317 N HA 0.046 4.786 4.740 0.000 0.000 0.262 317 N C 0.561 176.023 175.510 -0.079 0.000 1.241 317 N CA -0.467 52.587 53.050 0.007 0.000 0.854 317 N CB 0.562 39.056 38.487 0.011 0.000 1.506 317 N HN -0.096 nan 8.380 nan 0.000 0.576 318 V N 3.341 123.191 119.914 -0.107 0.000 2.370 318 V HA -0.394 3.726 4.120 0.000 0.000 0.252 318 V C 1.473 177.418 176.094 -0.249 0.000 1.068 318 V CA 2.693 64.876 62.300 -0.195 0.000 1.061 318 V CB -0.789 30.930 31.823 -0.172 0.000 0.656 318 V HN 0.730 nan 8.190 nan 0.000 0.455 319 N N 0.120 118.715 118.700 -0.174 0.000 2.144 319 N HA -0.249 4.491 4.740 0.000 0.000 0.195 319 N C 1.669 177.013 175.510 -0.276 0.000 1.006 319 N CA 2.059 55.005 53.050 -0.173 0.000 0.880 319 N CB -0.334 38.087 38.487 -0.110 0.000 1.018 319 N HN 0.470 nan 8.380 nan 0.000 0.443 320 I N 0.243 120.590 120.570 -0.372 0.000 2.202 320 I HA -0.136 4.034 4.170 0.000 0.000 0.242 320 I C 2.036 177.469 176.117 -1.140 0.000 1.091 320 I CA 1.039 61.959 61.300 -0.633 0.000 1.368 320 I CB -1.115 36.614 38.000 -0.452 0.000 1.058 320 I HN 0.021 nan 8.210 nan 0.000 0.410 321 V N 0.064 119.318 119.914 -1.101 0.000 2.809 321 V HA -0.187 3.933 4.120 0.000 0.000 0.256 321 V C 2.388 178.160 176.094 -0.536 0.000 1.080 321 V CA 0.950 62.622 62.300 -1.046 0.000 1.102 321 V CB -0.540 30.769 31.823 -0.857 0.000 0.705 321 V HN 0.274 nan 8.190 nan 0.000 0.475 322 M N -0.062 119.294 119.600 -0.406 0.000 2.288 322 M HA 0.039 4.519 4.480 0.000 0.000 0.266 322 M C 1.898 178.108 176.300 -0.150 0.000 1.072 322 M CA 0.982 56.149 55.300 -0.222 0.000 1.132 322 M CB -1.392 31.103 32.600 -0.175 0.000 1.386 322 M HN 0.279 nan 8.290 nan 0.000 0.432 323 N N -0.563 118.030 118.700 -0.178 0.000 2.494 323 N HA -0.105 4.635 4.740 0.000 0.000 0.182 323 N C 1.147 176.746 175.510 0.148 0.000 1.076 323 N CA 0.849 53.880 53.050 -0.032 0.000 0.908 323 N CB 0.229 38.700 38.487 -0.027 0.000 0.967 323 N HN 0.269 nan 8.380 nan 0.000 0.449 324 Y N 0.626 120.829 120.300 -0.162 0.000 2.347 324 Y HA 0.154 4.704 4.550 0.000 0.000 0.294 324 Y C 1.977 177.807 175.900 -0.117 0.000 1.117 324 Y CA 0.153 58.165 58.100 -0.148 0.000 1.184 324 Y CB -0.348 37.985 38.460 -0.212 0.000 1.047 324 Y HN 0.053 nan 8.280 nan 0.000 0.546 325 I N -0.471 120.117 120.570 0.031 0.000 3.891 325 I HA 0.213 4.383 4.170 0.000 0.000 0.331 325 I C 1.753 177.861 176.117 -0.015 0.000 1.406 325 I CA -0.047 61.249 61.300 -0.006 0.000 1.139 325 I CB -0.138 37.841 38.000 -0.035 0.000 1.056 325 I HN -0.040 nan 8.210 nan 0.000 0.399 326 R N 2.049 122.544 120.500 -0.010 0.000 2.096 326 R HA -0.135 4.205 4.340 0.000 0.000 0.235 326 R C 1.375 177.668 176.300 -0.011 0.000 1.127 326 R CA 1.921 58.012 56.100 -0.015 0.000 0.968 326 R CB -0.982 29.308 30.300 -0.016 0.000 0.861 326 R HN 0.510 nan 8.270 nan 0.000 0.440 327 N N 0.937 119.634 118.700 -0.006 0.000 2.461 327 N HA -0.008 4.732 4.740 0.000 0.000 0.188 327 N C -0.261 175.247 175.510 -0.003 0.000 1.134 327 N CA 0.162 53.209 53.050 -0.004 0.000 0.878 327 N CB -0.025 38.461 38.487 -0.003 0.000 0.972 327 N HN 0.103 nan 8.380 nan 0.000 0.456 328 L N 1.921 123.141 121.223 -0.004 0.000 2.410 328 L HA 0.112 4.452 4.340 0.000 0.000 0.273 328 L C 0.923 177.790 176.870 -0.005 0.000 1.144 328 L CA 0.313 55.151 54.840 -0.003 0.000 0.863 328 L CB 0.190 42.246 42.059 -0.005 0.000 1.140 328 L HN -0.011 nan 8.230 nan 0.000 0.463 329 D N 0.202 120.600 120.400 -0.002 0.000 2.190 329 D HA -0.217 4.423 4.640 0.000 0.000 0.200 329 D C 1.820 178.116 176.300 -0.006 0.000 0.992 329 D CA 1.739 55.737 54.000 -0.003 0.000 0.854 329 D CB 0.187 40.987 40.800 -0.001 0.000 0.936 329 D HN 0.746 nan 8.370 nan 0.000 0.462 330 S N 0.242 115.938 115.700 -0.007 0.000 2.419 330 S HA -0.129 4.341 4.470 0.000 0.000 0.233 330 S C 1.320 175.912 174.600 -0.014 0.000 1.016 330 S CA 0.793 58.987 58.200 -0.009 0.000 0.974 330 S CB -0.051 63.143 63.200 -0.010 0.000 0.786 330 S HN 0.178 nan 8.310 nan 0.000 0.492 331 E N 0.868 121.059 120.200 -0.016 0.000 2.437 331 E HA 0.218 4.568 4.350 0.000 0.000 0.195 331 E C 1.057 177.646 176.600 -0.018 0.000 1.029 331 E CA 0.020 56.407 56.400 -0.021 0.000 0.948 331 E CB -0.323 29.361 29.700 -0.027 0.000 1.082 331 E HN 0.390 nan 8.360 nan 0.000 0.456 332 T N 0.049 114.594 114.554 -0.014 0.000 2.821 332 T HA 0.086 4.436 4.350 0.000 0.000 0.267 332 T C 0.814 175.506 174.700 -0.013 0.000 1.046 332 T CA 1.336 63.429 62.100 -0.012 0.000 1.139 332 T CB 0.094 68.957 68.868 -0.009 0.000 0.871 332 T HN 0.527 nan 8.240 nan 0.000 0.454 333 G N -1.155 107.637 108.800 -0.014 0.000 2.357 333 G HA2 0.307 4.267 3.960 0.000 0.000 0.643 333 G HA3 0.307 4.267 3.960 0.000 0.000 0.643 333 G C 0.444 175.337 174.900 -0.012 0.000 1.358 333 G CA -0.213 44.878 45.100 -0.014 0.000 0.986 333 G HN 0.245 nan 8.290 nan 0.000 0.620 334 A N -0.482 122.331 122.820 -0.012 0.000 1.970 334 A HA 0.264 4.584 4.320 0.000 0.000 0.216 334 A C 2.379 179.957 177.584 -0.009 0.000 1.170 334 A CA 2.580 54.611 52.037 -0.010 0.000 0.645 334 A CB -0.291 18.703 19.000 -0.011 0.000 0.816 334 A HN 0.942 nan 8.150 nan 0.000 0.447 335 M N -0.563 119.032 119.600 -0.009 0.000 2.229 335 M HA -0.014 4.466 4.480 0.000 0.000 0.264 335 M C 1.956 178.252 176.300 -0.007 0.000 1.063 335 M CA 1.065 56.361 55.300 -0.007 0.000 1.114 335 M CB -0.642 31.954 32.600 -0.008 0.000 1.387 335 M HN 0.166 nan 8.290 nan 0.000 0.420 336 V N -0.894 119.015 119.914 -0.007 0.000 2.379 336 V HA -0.229 3.891 4.120 0.000 0.000 0.245 336 V C 2.462 178.553 176.094 -0.005 0.000 1.044 336 V CA 1.644 63.941 62.300 -0.006 0.000 1.036 336 V CB -0.519 31.301 31.823 -0.006 0.000 0.664 336 V HN 0.416 nan 8.190 nan 0.000 0.453 337 R N -0.467 120.029 120.500 -0.006 0.000 2.073 337 R HA -0.116 4.224 4.340 0.000 0.000 0.234 337 R C 2.276 178.573 176.300 -0.005 0.000 1.134 337 R CA 1.588 57.685 56.100 -0.006 0.000 0.952 337 R CB -0.224 30.072 30.300 -0.007 0.000 0.850 337 R HN 0.403 nan 8.270 nan 0.000 0.433 338 L N 0.315 121.535 121.223 -0.005 0.000 2.005 338 L HA -0.198 4.142 4.340 0.000 0.000 0.207 338 L C 2.433 179.300 176.870 -0.004 0.000 1.072 338 L CA 1.320 56.157 54.840 -0.005 0.000 0.744 338 L CB -0.585 41.471 42.059 -0.005 0.000 0.895 338 L HN 0.290 nan 8.230 nan 0.000 0.433 339 L N -0.198 121.022 121.223 -0.004 0.000 2.043 339 L HA -0.235 4.105 4.340 0.000 0.000 0.212 339 L C 1.820 178.688 176.870 -0.003 0.000 1.075 339 L CA 1.390 56.228 54.840 -0.004 0.000 0.752 339 L CB -0.386 41.671 42.059 -0.004 0.000 0.891 339 L HN 0.281 nan 8.230 nan 0.000 0.432 340 E N -0.359 119.839 120.200 -0.003 0.000 2.359 340 E HA 0.025 4.375 4.350 0.000 0.000 0.187 340 E C -0.802 175.797 176.600 -0.003 0.000 1.081 340 E CA -0.123 56.276 56.400 -0.003 0.000 0.929 340 E CB 0.178 29.877 29.700 -0.003 0.000 1.086 340 E HN 0.333 nan 8.360 nan 0.000 0.462 341 D N 0.000 120.398 120.400 -0.003 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683