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 3bwj_1_A DATA FIRST_RESID 10 DATA SEQUENCE SEQESVKEFL AKAKEDFLKK WENPAQNTAH LDQFERIKTL GTGSFGRVML DATA SEQUENCE VKHMETGNHY AMKILDKQKV VKLKQIEHTL NEKRILQAVN FPFLVKLEFS DATA SEQUENCE FKDNSNLYMV MEYVPGGEMF SHLRRIGRFX EPHARFYAAQ IVLTFEYLHS DATA SEQUENCE LDLIYRDLKP ENLLIDQQGY IQVTDFGFAK RVKGRTWXLC GTPEYLAPEI DATA SEQUENCE ILSKGYNKAV DWWALGVLIY EMAAGYPPFF ADQPIQIYEK IVSGKVRFPS DATA SEQUENCE HFSSDLKDLL RNLLQVDLTK RFGNLKNGVN DIKNHKWFAT TDWIAIYQRK DATA SEQUENCE VEAPFIPKFK GPGDTSNFDD YEEEEIRVXI NEKCGKEFSE F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.604 174.600 0.007 0.000 1.055 10 S CA 0.000 58.205 58.200 0.008 0.000 1.107 10 S CB 0.000 63.205 63.200 0.008 0.000 0.593 11 E N 0.871 121.073 120.200 0.005 0.000 2.274 11 E HA -0.125 4.228 4.350 0.005 0.000 0.194 11 E C 1.626 178.222 176.600 -0.007 0.000 0.996 11 E CA 0.905 57.304 56.400 -0.000 0.000 0.840 11 E CB 0.089 29.792 29.700 0.004 0.000 0.772 11 E HN 0.667 nan 8.360 nan 0.000 0.491 12 Q N 0.320 120.118 119.800 -0.005 0.000 2.020 12 Q HA -0.129 4.214 4.340 0.005 0.000 0.198 12 Q C 1.931 177.932 176.000 0.002 0.000 0.974 12 Q CA 1.122 56.920 55.803 -0.008 0.000 0.829 12 Q CB 0.177 28.910 28.738 -0.008 0.000 0.894 12 Q HN 0.087 nan 8.270 nan 0.000 0.433 13 E N -0.326 119.879 120.200 0.009 0.000 2.160 13 E HA -0.154 4.198 4.350 0.005 0.000 0.195 13 E C 2.022 178.641 176.600 0.031 0.000 0.991 13 E CA 0.990 57.400 56.400 0.018 0.000 0.810 13 E CB -0.224 29.486 29.700 0.017 0.000 0.742 13 E HN 0.185 nan 8.360 nan 0.000 0.466 14 S N -0.165 115.550 115.700 0.026 0.000 2.402 14 S HA -0.083 4.390 4.470 0.005 0.000 0.229 14 S C 2.045 176.678 174.600 0.056 0.000 1.021 14 S CA 0.644 58.866 58.200 0.037 0.000 0.974 14 S CB 0.092 63.300 63.200 0.013 0.000 0.800 14 S HN 0.044 nan 8.310 nan 0.000 0.484 15 V N 2.374 122.305 119.914 0.030 0.000 2.358 15 V HA -0.125 3.998 4.120 0.005 0.000 0.246 15 V C 2.338 178.508 176.094 0.126 0.000 1.047 15 V CA 1.459 63.789 62.300 0.049 0.000 1.035 15 V CB -0.458 31.361 31.823 -0.006 0.000 0.658 15 V HN 0.457 nan 8.190 nan 0.000 0.452 16 K N 0.200 120.645 120.400 0.076 0.000 2.057 16 K HA -0.158 4.164 4.320 0.005 0.000 0.206 16 K C 2.009 178.652 176.600 0.072 0.000 1.050 16 K CA 1.456 57.782 56.287 0.064 0.000 0.935 16 K CB -0.240 32.281 32.500 0.034 0.000 0.715 16 K HN 0.556 nan 8.250 nan 0.000 0.439 17 E N 0.548 120.797 120.200 0.082 0.000 2.072 17 E HA -0.154 4.199 4.350 0.005 0.000 0.191 17 E C 1.898 178.561 176.600 0.105 0.000 0.985 17 E CA 0.803 57.249 56.400 0.076 0.000 0.801 17 E CB -0.258 29.484 29.700 0.070 0.000 0.750 17 E HN 0.200 nan 8.360 nan 0.000 0.452 18 F N 1.813 121.768 119.950 0.008 0.000 2.065 18 F HA -0.235 4.297 4.527 0.007 0.000 0.298 18 F C 1.970 177.800 175.800 0.050 0.000 1.112 18 F CA 1.473 59.484 58.000 0.018 0.000 1.212 18 F CB -0.157 38.827 39.000 -0.026 0.000 0.975 18 F HN -0.086 nan 8.300 nan 0.000 0.476 19 L N -0.200 121.089 121.223 0.110 0.000 2.083 19 L HA -0.194 4.149 4.340 0.005 0.000 0.209 19 L C 2.798 179.628 176.870 -0.067 0.000 1.083 19 L CA 1.036 55.881 54.840 0.008 0.000 0.752 19 L CB -1.239 40.877 42.059 0.096 0.000 0.899 19 L HN 0.312 nan 8.230 nan 0.000 0.433 20 A N -0.244 122.558 122.820 -0.031 0.000 1.877 20 A HA -0.215 4.108 4.320 0.005 0.000 0.216 20 A C 2.427 179.985 177.584 -0.044 0.000 1.186 20 A CA 1.549 53.569 52.037 -0.028 0.000 0.620 20 A CB -0.384 18.614 19.000 -0.003 0.000 0.822 20 A HN 0.155 nan 8.150 nan 0.000 0.443 21 K N -0.252 120.107 120.400 -0.070 0.000 2.026 21 K HA -0.083 4.240 4.320 0.005 0.000 0.208 21 K C 2.291 178.838 176.600 -0.089 0.000 1.048 21 K CA 1.358 57.601 56.287 -0.074 0.000 0.929 21 K CB -0.585 31.862 32.500 -0.088 0.000 0.713 21 K HN 0.393 nan 8.250 nan 0.000 0.439 22 A N 1.528 124.235 122.820 -0.187 0.000 1.917 22 A HA -0.241 4.081 4.320 0.005 0.000 0.219 22 A C 2.175 179.760 177.584 0.002 0.000 1.182 22 A CA 2.180 54.157 52.037 -0.100 0.000 0.633 22 A CB -0.453 18.453 19.000 -0.157 0.000 0.819 22 A HN 0.384 nan 8.150 nan 0.000 0.448 23 K N -0.296 120.077 120.400 -0.045 0.000 2.026 23 K HA -0.220 4.103 4.320 0.005 0.000 0.208 23 K C 2.117 178.770 176.600 0.088 0.000 1.048 23 K CA 1.739 58.034 56.287 0.012 0.000 0.929 23 K CB -0.235 32.247 32.500 -0.030 0.000 0.713 23 K HN 0.619 nan 8.250 nan 0.000 0.439 24 E N 0.329 120.554 120.200 0.041 0.000 2.070 24 E HA -0.261 4.092 4.350 0.005 0.000 0.197 24 E C 1.393 178.029 176.600 0.060 0.000 1.004 24 E CA 2.019 58.444 56.400 0.041 0.000 0.805 24 E CB -0.035 29.677 29.700 0.019 0.000 0.744 24 E HN 0.337 nan 8.360 nan 0.000 0.451 25 D N -0.189 120.254 120.400 0.073 0.000 2.097 25 D HA -0.164 4.479 4.640 0.005 0.000 0.195 25 D C 1.688 178.070 176.300 0.136 0.000 0.989 25 D CA 0.964 55.019 54.000 0.090 0.000 0.827 25 D CB -0.534 40.321 40.800 0.093 0.000 0.966 25 D HN 0.255 nan 8.370 nan 0.000 0.456 26 F N 1.354 121.327 119.950 0.037 0.000 2.126 26 F HA -0.146 4.385 4.527 0.006 0.000 0.299 26 F C 2.060 177.914 175.800 0.089 0.000 1.096 26 F CA 1.239 59.271 58.000 0.052 0.000 1.255 26 F CB -0.314 38.662 39.000 -0.039 0.000 0.997 26 F HN -0.107 nan 8.300 nan 0.000 0.479 27 L N 0.085 121.258 121.223 -0.083 0.000 2.109 27 L HA -0.167 4.176 4.340 0.005 0.000 0.207 27 L C 2.613 179.456 176.870 -0.045 0.000 1.086 27 L CA 1.412 56.173 54.840 -0.132 0.000 0.760 27 L CB -0.711 41.352 42.059 0.006 0.000 0.910 27 L HN 0.129 nan 8.230 nan 0.000 0.437 28 K N 0.716 121.109 120.400 -0.011 0.000 2.009 28 K HA -0.210 4.113 4.320 0.005 0.000 0.210 28 K C 2.115 178.708 176.600 -0.013 0.000 1.049 28 K CA 1.531 57.818 56.287 -0.001 0.000 0.929 28 K CB 0.050 32.557 32.500 0.012 0.000 0.714 28 K HN 0.162 nan 8.250 nan 0.000 0.440 29 K N -0.344 120.046 120.400 -0.016 0.000 2.209 29 K HA -0.189 4.134 4.320 0.005 0.000 0.204 29 K C 1.926 178.502 176.600 -0.040 0.000 1.048 29 K CA 1.211 57.488 56.287 -0.017 0.000 0.940 29 K CB -0.189 32.325 32.500 0.024 0.000 0.729 29 K HN 0.489 nan 8.250 nan 0.000 0.451 30 W N 2.035 123.123 121.300 -0.354 0.000 2.436 30 W HA -0.124 4.537 4.660 0.001 0.000 0.284 30 W C 1.090 177.482 176.519 -0.212 0.000 1.225 30 W CA 1.033 58.144 57.345 -0.391 0.000 1.271 30 W CB 0.370 29.401 29.460 -0.714 0.000 1.114 30 W HN 0.043 nan 8.180 nan 0.000 0.559 31 E N -0.158 120.028 120.200 -0.022 0.000 2.250 31 E HA -0.016 4.337 4.350 0.005 0.000 0.192 31 E C 0.043 176.592 176.600 -0.084 0.000 0.986 31 E CA 0.672 57.036 56.400 -0.059 0.000 0.849 31 E CB -0.342 29.363 29.700 0.009 0.000 0.797 31 E HN 0.320 nan 8.360 nan 0.000 0.482 32 N N 2.121 120.779 118.700 -0.070 0.000 2.841 32 N HA 0.239 4.982 4.740 0.005 0.000 0.257 32 N C -2.381 173.088 175.510 -0.068 0.000 1.396 32 N CA -0.869 52.144 53.050 -0.062 0.000 0.823 32 N CB 1.555 40.022 38.487 -0.033 0.000 1.162 32 N HN -0.026 nan 8.380 nan 0.000 0.503 33 P HA 0.312 nan 4.420 nan 0.000 0.339 33 P C -0.666 176.597 177.300 -0.062 0.000 1.413 33 P CA -0.229 62.810 63.100 -0.102 0.000 0.833 33 P CB 0.535 32.140 31.700 -0.157 0.000 2.004 34 A N -1.215 121.566 122.820 -0.065 0.000 2.513 34 A HA 0.609 4.932 4.320 0.005 0.000 0.296 34 A C -1.529 176.033 177.584 -0.037 0.000 1.052 34 A CA -0.233 51.785 52.037 -0.031 0.000 0.714 34 A CB 1.169 20.158 19.000 -0.018 0.000 1.279 34 A HN 0.455 nan 8.150 nan 0.000 0.397 35 Q N 2.047 121.848 119.800 0.001 0.000 2.468 35 Q HA 0.424 4.766 4.340 0.005 0.000 0.263 35 Q C -0.561 175.484 176.000 0.075 0.000 0.979 35 Q CA -0.328 55.482 55.803 0.012 0.000 0.932 35 Q CB 1.266 29.989 28.738 -0.025 0.000 1.462 35 Q HN 1.251 nan 8.270 nan 0.000 0.403 36 N N 1.079 119.861 118.700 0.137 0.000 2.754 36 N HA -0.168 4.575 4.740 0.005 0.000 0.248 36 N C 0.255 175.850 175.510 0.141 0.000 1.093 36 N CA 1.592 54.740 53.050 0.164 0.000 0.699 36 N CB -1.152 37.405 38.487 0.118 0.000 1.016 36 N HN 0.817 nan 8.380 nan 0.000 0.552 37 T N -3.680 110.994 114.554 0.201 0.000 2.962 37 T HA 0.418 4.771 4.350 0.005 0.000 0.270 37 T C 0.899 175.699 174.700 0.168 0.000 1.088 37 T CA 1.098 63.339 62.100 0.236 0.000 1.127 37 T CB 0.116 69.196 68.868 0.354 0.000 0.883 37 T HN 0.765 nan 8.240 nan 0.000 0.493 38 A N -0.343 122.482 122.820 0.009 0.000 2.536 38 A HA 0.644 4.967 4.320 0.005 0.000 0.293 38 A C -1.542 175.521 177.584 -0.869 0.000 1.119 38 A CA -0.932 50.889 52.037 -0.360 0.000 0.654 38 A CB 0.865 19.617 19.000 -0.414 0.000 1.291 38 A HN 0.408 nan 8.150 nan 0.000 0.439 39 H N 0.071 118.548 119.070 -0.988 0.000 2.895 39 H HA 0.432 4.991 4.556 0.004 0.000 0.373 39 H C 0.166 175.090 175.328 -0.674 0.000 1.174 39 H CA -0.445 55.027 56.048 -0.960 0.000 1.144 39 H CB 1.975 31.474 29.762 -0.439 0.000 1.793 39 H HN 0.580 nan 8.280 nan 0.000 0.551 40 L N 1.679 122.544 121.223 -0.596 0.000 2.079 40 L HA -0.162 4.181 4.340 0.005 0.000 0.210 40 L C 0.907 177.855 176.870 0.130 0.000 1.081 40 L CA 1.650 56.431 54.840 -0.100 0.000 0.752 40 L CB -0.122 41.788 42.059 -0.248 0.000 0.896 40 L HN 0.618 nan 8.230 nan 0.000 0.433 41 D N -0.403 120.141 120.400 0.240 0.000 2.264 41 D HA -0.175 4.468 4.640 0.005 0.000 0.208 41 D C 2.013 178.246 176.300 -0.112 0.000 0.966 41 D CA 0.782 54.821 54.000 0.064 0.000 0.864 41 D CB -0.016 40.779 40.800 -0.008 0.000 0.933 41 D HN 0.531 nan 8.370 nan 0.000 0.499 42 Q N -0.723 118.929 119.800 -0.247 0.000 2.515 42 Q HA 0.034 4.377 4.340 0.005 0.000 0.212 42 Q C -0.266 175.209 176.000 -0.875 0.000 0.970 42 Q CA 0.418 55.837 55.803 -0.639 0.000 0.941 42 Q CB 0.175 28.385 28.738 -0.880 0.000 0.998 42 Q HN 0.238 nan 8.270 nan 0.000 0.518 43 F N 0.752 120.589 119.950 -0.188 0.000 2.540 43 F HA 0.235 4.764 4.527 0.004 0.000 0.317 43 F C -0.075 175.693 175.800 -0.053 0.000 1.104 43 F CA -1.467 56.474 58.000 -0.100 0.000 0.913 43 F CB 1.558 40.544 39.000 -0.025 0.000 1.170 43 F HN -0.109 nan 8.300 nan 0.000 0.450 44 E N 2.596 122.880 120.200 0.140 0.000 2.156 44 E HA 0.511 4.863 4.350 0.005 0.000 0.279 44 E C -0.908 175.768 176.600 0.126 0.000 0.965 44 E CA -0.927 55.531 56.400 0.097 0.000 0.789 44 E CB 1.133 30.861 29.700 0.047 0.000 1.098 44 E HN 0.530 nan 8.360 nan 0.000 0.397 45 R N 3.595 124.155 120.500 0.099 0.000 2.442 45 R HA 0.231 4.574 4.340 0.005 0.000 0.291 45 R C 0.439 176.781 176.300 0.068 0.000 1.069 45 R CA 0.183 56.332 56.100 0.082 0.000 1.022 45 R CB 0.595 30.935 30.300 0.065 0.000 0.976 45 R HN 0.731 nan 8.270 nan 0.000 0.443 46 I N 1.074 121.680 120.570 0.059 0.000 3.132 46 I HA 0.131 4.304 4.170 0.005 0.000 0.255 46 I C 0.461 176.595 176.117 0.027 0.000 1.118 46 I CA 0.260 61.589 61.300 0.047 0.000 1.463 46 I CB 0.282 38.312 38.000 0.051 0.000 1.356 46 I HN 0.386 nan 8.210 nan 0.000 0.463 47 K N 0.245 120.648 120.400 0.006 0.000 2.578 47 K HA 0.290 4.613 4.320 0.005 0.000 0.269 47 K C -1.258 175.341 176.600 -0.001 0.000 0.941 47 K CA -0.443 55.851 56.287 0.011 0.000 0.847 47 K CB 2.176 34.679 32.500 0.005 0.000 1.397 47 K HN -0.152 nan 8.250 nan 0.000 0.422 48 T N 4.134 118.712 114.554 0.040 0.000 2.779 48 T HA 0.214 4.567 4.350 0.005 0.000 0.296 48 T C 1.185 175.929 174.700 0.074 0.000 0.938 48 T CA -0.148 61.973 62.100 0.035 0.000 1.119 48 T CB 0.370 69.272 68.868 0.057 0.000 0.891 48 T HN 0.433 nan 8.240 nan 0.000 0.526 49 L N 2.168 123.362 121.223 -0.047 0.000 2.513 49 L HA 0.397 4.740 4.340 0.005 0.000 0.222 49 L C 1.310 178.181 176.870 0.002 0.000 1.096 49 L CA -0.101 54.691 54.840 -0.079 0.000 0.857 49 L CB 0.166 41.995 42.059 -0.382 0.000 1.026 49 L HN 0.747 nan 8.230 nan 0.000 0.469 50 G N -0.402 108.252 108.800 -0.243 0.000 2.702 50 G HA2 0.470 4.433 3.960 0.005 0.000 0.296 50 G HA3 0.470 4.433 3.960 0.005 0.000 0.296 50 G C -1.056 173.545 174.900 -0.498 0.000 1.463 50 G CA -0.267 44.561 45.100 -0.453 0.000 0.890 50 G HN -0.125 nan 8.290 nan 0.000 0.534 51 T N -1.358 112.831 114.554 -0.608 0.000 2.932 51 T HA 0.935 5.288 4.350 0.005 0.000 0.289 51 T C 0.361 174.889 174.700 -0.287 0.000 1.039 51 T CA -0.174 61.694 62.100 -0.387 0.000 1.024 51 T CB 2.341 71.004 68.868 -0.342 0.000 1.090 51 T HN 1.782 nan 8.240 nan 0.000 0.496 52 G N -0.302 108.347 108.800 -0.250 0.000 2.663 52 G HA2 0.491 4.454 3.960 0.005 0.000 0.299 52 G HA3 0.491 4.454 3.960 0.005 0.000 0.299 52 G C 0.459 175.226 174.900 -0.220 0.000 1.372 52 G CA -0.148 44.789 45.100 -0.272 0.000 0.781 52 G HN 1.011 nan 8.290 nan 0.000 0.491 53 S N -1.226 114.340 115.700 -0.223 0.000 2.478 53 S HA 0.125 4.598 4.470 0.005 0.000 0.222 53 S C 1.288 175.905 174.600 0.029 0.000 1.008 53 S CA 1.364 59.528 58.200 -0.059 0.000 0.928 53 S CB -0.325 62.900 63.200 0.043 0.000 0.781 53 S HN 1.071 nan 8.310 nan 0.000 0.518 54 F N -0.724 119.194 119.950 -0.054 0.000 2.781 54 F HA 0.805 5.334 4.527 0.004 0.000 0.322 54 F C 0.485 176.221 175.800 -0.107 0.000 1.108 54 F CA -0.675 57.283 58.000 -0.070 0.000 1.179 54 F CB 0.337 39.304 39.000 -0.055 0.000 1.072 54 F HN 0.307 nan 8.300 nan 0.000 0.545 55 G N 1.070 109.725 108.800 -0.243 0.000 2.495 55 G HA2 0.607 4.570 3.960 0.005 0.000 0.294 55 G HA3 0.607 4.570 3.960 0.005 0.000 0.294 55 G C -1.905 172.857 174.900 -0.230 0.000 1.397 55 G CA -1.139 43.831 45.100 -0.217 0.000 0.790 55 G HN 0.413 nan 8.290 nan 0.000 0.486 56 R N -1.586 118.802 120.500 -0.188 0.000 2.817 56 R HA 0.801 5.144 4.340 0.005 0.000 0.268 56 R C -1.813 174.402 176.300 -0.141 0.000 1.027 56 R CA -0.835 55.159 56.100 -0.177 0.000 0.928 56 R CB 1.723 31.936 30.300 -0.146 0.000 1.228 56 R HN 0.481 nan 8.270 nan 0.000 0.469 57 V N 2.083 121.918 119.914 -0.132 0.000 2.448 57 V HA 0.483 4.606 4.120 0.005 0.000 0.295 57 V C -0.104 175.942 176.094 -0.079 0.000 1.025 57 V CA -0.659 61.591 62.300 -0.083 0.000 0.859 57 V CB 1.528 33.319 31.823 -0.053 0.000 0.988 57 V HN 0.650 nan 8.190 nan 0.000 0.431 58 M N 4.473 124.042 119.600 -0.051 0.000 2.535 58 M HA 0.505 4.988 4.480 0.005 0.000 0.314 58 M C -0.733 175.531 176.300 -0.060 0.000 1.153 58 M CA -0.703 54.566 55.300 -0.051 0.000 0.924 58 M CB 2.450 35.038 32.600 -0.019 0.000 1.710 58 M HN 0.422 nan 8.290 nan 0.000 0.451 59 L N 4.442 125.595 121.223 -0.117 0.000 2.418 59 L HA 0.348 4.691 4.340 0.005 0.000 0.274 59 L C -0.649 176.215 176.870 -0.010 0.000 1.135 59 L CA -0.196 54.544 54.840 -0.167 0.000 0.870 59 L CB 0.387 42.252 42.059 -0.323 0.000 1.154 59 L HN 0.639 nan 8.230 nan 0.000 0.462 60 V N 2.803 122.768 119.914 0.084 0.000 3.046 60 V HA 0.605 4.728 4.120 0.005 0.000 0.316 60 V C -0.652 175.615 176.094 0.289 0.000 1.104 60 V CA -1.122 61.293 62.300 0.191 0.000 1.006 60 V CB 2.002 33.940 31.823 0.192 0.000 1.058 60 V HN 0.804 nan 8.190 nan 0.000 0.440 61 K N 1.282 121.826 120.400 0.240 0.000 2.292 61 K HA 0.430 4.752 4.320 0.005 0.000 0.257 61 K C -0.976 175.748 176.600 0.206 0.000 0.940 61 K CA -0.652 55.685 56.287 0.083 0.000 0.811 61 K CB 1.190 33.602 32.500 -0.147 0.000 1.120 61 K HN 1.086 nan 8.250 nan 0.000 0.428 62 H N 5.620 124.792 119.070 0.170 0.000 2.944 62 H HA 0.059 4.618 4.556 0.005 0.000 0.278 62 H C 1.357 176.604 175.328 -0.135 0.000 1.083 62 H CA 0.050 56.048 56.048 -0.082 0.000 1.479 62 H CB 0.642 30.472 29.762 0.112 0.000 1.486 62 H HN 0.680 nan 8.280 nan 0.000 0.493 63 M N 2.221 121.555 119.600 -0.443 0.000 2.159 63 M HA -0.123 4.360 4.480 0.005 0.000 0.263 63 M C 1.975 178.167 176.300 -0.181 0.000 1.063 63 M CA 1.708 56.850 55.300 -0.264 0.000 1.110 63 M CB -0.246 32.200 32.600 -0.257 0.000 1.374 63 M HN 0.640 nan 8.290 nan 0.000 0.411 64 E N 1.331 121.383 120.200 -0.247 0.000 2.077 64 E HA -0.184 4.168 4.350 0.005 0.000 0.193 64 E C 1.859 178.526 176.600 0.112 0.000 0.989 64 E CA 2.156 58.544 56.400 -0.021 0.000 0.800 64 E CB 0.101 29.837 29.700 0.060 0.000 0.746 64 E HN 0.716 nan 8.360 nan 0.000 0.452 65 T N -4.212 110.512 114.554 0.283 0.000 3.014 65 T HA 0.272 4.625 4.350 0.005 0.000 0.250 65 T C 1.500 176.266 174.700 0.109 0.000 1.060 65 T CA 0.635 62.842 62.100 0.177 0.000 1.040 65 T CB 0.657 69.623 68.868 0.164 0.000 0.971 65 T HN 0.312 nan 8.240 nan 0.000 0.497 66 G N 1.811 110.663 108.800 0.087 0.000 2.189 66 G HA2 -0.275 3.688 3.960 0.005 0.000 0.267 66 G HA3 -0.275 3.688 3.960 0.005 0.000 0.267 66 G C -0.036 174.818 174.900 -0.076 0.000 0.975 66 G CA 0.066 45.165 45.100 -0.003 0.000 0.644 66 G HN 0.623 nan 8.290 nan 0.000 0.537 67 N N 1.029 119.741 118.700 0.019 0.000 2.518 67 N HA 0.385 5.128 4.740 0.005 0.000 0.266 67 N C 0.193 175.598 175.510 -0.174 0.000 1.196 67 N CA 0.072 53.090 53.050 -0.054 0.000 0.947 67 N CB 0.280 38.758 38.487 -0.015 0.000 1.098 67 N HN 0.377 nan 8.380 nan 0.000 0.450 68 H N 1.582 120.602 119.070 -0.083 0.000 2.467 68 H HA 0.338 4.897 4.556 0.005 0.000 0.331 68 H C -0.577 174.610 175.328 -0.236 0.000 1.120 68 H CA 0.104 56.128 56.048 -0.040 0.000 1.270 68 H CB 0.819 30.552 29.762 -0.049 0.000 1.466 68 H HN 0.494 nan 8.280 nan 0.000 0.504 69 Y N -0.749 119.719 120.300 0.281 0.000 2.581 69 Y HA 0.440 4.992 4.550 0.004 0.000 0.345 69 Y C -0.218 175.768 175.900 0.143 0.000 1.036 69 Y CA -1.142 57.117 58.100 0.265 0.000 1.042 69 Y CB 1.636 40.279 38.460 0.306 0.000 1.289 69 Y HN 0.684 nan 8.280 nan 0.000 0.471 70 A N 3.024 126.056 122.820 0.352 0.000 2.252 70 A HA 0.601 4.924 4.320 0.005 0.000 0.309 70 A C -0.650 177.022 177.584 0.147 0.000 1.285 70 A CA -0.530 51.629 52.037 0.203 0.000 0.900 70 A CB 0.076 19.224 19.000 0.246 0.000 1.157 70 A HN 0.781 nan 8.150 nan 0.000 0.536 71 M N 4.150 123.786 119.600 0.059 0.000 2.066 71 M HA 0.307 4.790 4.480 0.005 0.000 0.340 71 M C -0.345 175.953 176.300 -0.003 0.000 1.053 71 M CA -0.370 54.932 55.300 0.004 0.000 0.983 71 M CB 0.583 33.138 32.600 -0.076 0.000 1.520 71 M HN 0.649 nan 8.290 nan 0.000 0.428 72 K N 6.079 126.478 120.400 -0.002 0.000 2.349 72 K HA 0.388 4.711 4.320 0.005 0.000 0.288 72 K C -1.344 175.187 176.600 -0.115 0.000 1.058 72 K CA -0.117 56.145 56.287 -0.042 0.000 0.953 72 K CB 0.482 32.977 32.500 -0.009 0.000 0.997 72 K HN 0.761 nan 8.250 nan 0.000 0.477 73 I N 6.561 127.036 120.570 -0.158 0.000 2.362 73 I HA 0.271 4.444 4.170 0.005 0.000 0.289 73 I C -0.565 175.385 176.117 -0.279 0.000 0.994 73 I CA -0.747 60.379 61.300 -0.290 0.000 1.158 73 I CB 1.246 39.137 38.000 -0.181 0.000 1.315 73 I HN 0.367 nan 8.210 nan 0.000 0.451 74 L N 5.212 126.213 121.223 -0.370 0.000 2.356 74 L HA 0.416 4.758 4.340 0.005 0.000 0.277 74 L C -0.378 176.325 176.870 -0.278 0.000 0.996 74 L CA -0.734 53.978 54.840 -0.213 0.000 0.822 74 L CB 1.901 43.882 42.059 -0.131 0.000 1.256 74 L HN 0.524 nan 8.230 nan 0.000 0.413 75 D N 3.451 123.770 120.400 -0.135 0.000 2.338 75 D HA 0.039 4.682 4.640 0.005 0.000 0.255 75 D C 0.934 177.122 176.300 -0.188 0.000 1.237 75 D CA 0.111 54.020 54.000 -0.152 0.000 0.883 75 D CB 1.208 41.972 40.800 -0.060 0.000 1.087 75 D HN 0.456 nan 8.370 nan 0.000 0.485 76 K N 2.510 122.722 120.400 -0.314 0.000 2.074 76 K HA -0.229 4.094 4.320 0.005 0.000 0.209 76 K C 1.743 178.280 176.600 -0.106 0.000 1.048 76 K CA 1.439 57.487 56.287 -0.398 0.000 0.926 76 K CB 0.189 32.412 32.500 -0.462 0.000 0.713 76 K HN 0.577 nan 8.250 nan 0.000 0.444 77 Q N 0.207 119.974 119.800 -0.056 0.000 2.172 77 Q HA -0.087 4.256 4.340 0.005 0.000 0.200 77 Q C 1.845 177.844 176.000 -0.002 0.000 0.964 77 Q CA 1.082 56.885 55.803 0.000 0.000 0.855 77 Q CB 0.118 28.854 28.738 -0.003 0.000 0.918 77 Q HN 0.223 nan 8.270 nan 0.000 0.444 78 K N -0.026 120.369 120.400 -0.009 0.000 2.103 78 K HA -0.071 4.251 4.320 0.005 0.000 0.204 78 K C 2.050 178.610 176.600 -0.067 0.000 1.052 78 K CA 0.886 57.183 56.287 0.016 0.000 0.945 78 K CB 0.057 32.613 32.500 0.093 0.000 0.722 78 K HN -0.009 nan 8.250 nan 0.000 0.443 79 V N 1.073 120.898 119.914 -0.148 0.000 2.255 79 V HA -0.273 3.850 4.120 0.005 0.000 0.247 79 V C 2.257 178.265 176.094 -0.143 0.000 1.051 79 V CA 1.689 63.794 62.300 -0.325 0.000 1.018 79 V CB -0.443 31.278 31.823 -0.170 0.000 0.641 79 V HN 0.082 nan 8.190 nan 0.000 0.445 80 V N -0.230 119.692 119.914 0.014 0.000 2.255 80 V HA -0.321 3.802 4.120 0.005 0.000 0.247 80 V C 2.456 178.524 176.094 -0.042 0.000 1.051 80 V CA 2.297 64.595 62.300 -0.004 0.000 1.018 80 V CB -0.794 31.051 31.823 0.037 0.000 0.641 80 V HN 0.538 nan 8.190 nan 0.000 0.445 81 K N -0.219 120.164 120.400 -0.028 0.000 2.063 81 K HA -0.121 4.202 4.320 0.005 0.000 0.208 81 K C 1.819 178.403 176.600 -0.025 0.000 1.048 81 K CA 1.346 57.621 56.287 -0.020 0.000 0.928 81 K CB -0.267 32.233 32.500 -0.000 0.000 0.713 81 K HN 0.385 nan 8.250 nan 0.000 0.442 82 L N 0.676 121.867 121.223 -0.054 0.000 2.612 82 L HA 0.064 4.407 4.340 0.005 0.000 0.230 82 L C -0.203 176.633 176.870 -0.055 0.000 1.140 82 L CA 0.112 54.931 54.840 -0.034 0.000 0.896 82 L CB -0.180 41.873 42.059 -0.010 0.000 1.065 82 L HN 0.178 nan 8.230 nan 0.000 0.447 83 K N 0.663 121.013 120.400 -0.084 0.000 3.162 83 K HA -0.188 4.135 4.320 0.005 0.000 0.268 83 K C 0.142 176.665 176.600 -0.128 0.000 1.062 83 K CA 0.154 56.385 56.287 -0.093 0.000 0.769 83 K CB -1.036 31.428 32.500 -0.060 0.000 1.274 83 K HN 0.300 nan 8.250 nan 0.000 0.478 84 Q N -0.548 119.147 119.800 -0.176 0.000 2.157 84 Q HA 0.242 4.585 4.340 0.005 0.000 0.229 84 Q C 1.408 177.360 176.000 -0.081 0.000 0.827 84 Q CA -0.039 55.667 55.803 -0.161 0.000 1.055 84 Q CB 0.352 28.870 28.738 -0.367 0.000 1.157 84 Q HN 0.486 nan 8.270 nan 0.000 0.482 85 I N 0.548 121.067 120.570 -0.085 0.000 2.113 85 I HA -0.306 3.867 4.170 0.005 0.000 0.238 85 I C 2.444 178.561 176.117 0.001 0.000 1.070 85 I CA 1.560 62.823 61.300 -0.062 0.000 1.332 85 I CB -0.089 37.739 38.000 -0.287 0.000 1.044 85 I HN 0.287 nan 8.210 nan 0.000 0.402 86 E N 0.516 120.684 120.200 -0.053 0.000 2.085 86 E HA -0.283 4.070 4.350 0.005 0.000 0.194 86 E C 2.146 178.848 176.600 0.170 0.000 0.994 86 E CA 1.672 58.083 56.400 0.019 0.000 0.801 86 E CB -0.121 29.555 29.700 -0.040 0.000 0.743 86 E HN 0.588 nan 8.360 nan 0.000 0.453 87 H N -1.220 117.926 119.070 0.125 0.000 2.389 87 H HA -0.055 4.503 4.556 0.004 0.000 0.299 87 H C 2.088 177.531 175.328 0.192 0.000 1.081 87 H CA 1.335 57.490 56.048 0.179 0.000 1.345 87 H CB 0.212 30.098 29.762 0.206 0.000 1.393 87 H HN 0.167 nan 8.280 nan 0.000 0.520 88 T N 0.727 115.463 114.554 0.302 0.000 2.821 88 T HA -0.081 4.272 4.350 0.005 0.000 0.267 88 T C 2.113 177.034 174.700 0.368 0.000 1.046 88 T CA 0.708 62.986 62.100 0.298 0.000 1.139 88 T CB -0.106 68.906 68.868 0.241 0.000 0.871 88 T HN 0.198 nan 8.240 nan 0.000 0.454 89 L N 1.042 122.463 121.223 0.332 0.000 2.093 89 L HA -0.064 4.279 4.340 0.005 0.000 0.208 89 L C 2.539 179.544 176.870 0.225 0.000 1.085 89 L CA 0.779 55.796 54.840 0.296 0.000 0.755 89 L CB -0.570 41.609 42.059 0.200 0.000 0.904 89 L HN 0.166 nan 8.230 nan 0.000 0.435 90 N N 0.178 119.036 118.700 0.264 0.000 2.069 90 N HA -0.251 4.492 4.740 0.005 0.000 0.191 90 N C 1.721 177.429 175.510 0.330 0.000 1.031 90 N CA 1.495 54.733 53.050 0.314 0.000 0.852 90 N CB -0.239 38.459 38.487 0.352 0.000 1.018 90 N HN 0.412 nan 8.380 nan 0.000 0.423 91 E N 1.139 121.533 120.200 0.324 0.000 2.038 91 E HA -0.218 4.135 4.350 0.005 0.000 0.195 91 E C 1.908 178.663 176.600 0.258 0.000 1.000 91 E CA 1.292 57.894 56.400 0.336 0.000 0.803 91 E CB -0.012 29.878 29.700 0.316 0.000 0.750 91 E HN 0.203 nan 8.360 nan 0.000 0.448 92 K N 0.544 121.067 120.400 0.206 0.000 2.097 92 K HA -0.202 4.120 4.320 0.005 0.000 0.206 92 K C 2.365 178.972 176.600 0.011 0.000 1.049 92 K CA 1.270 57.590 56.287 0.056 0.000 0.933 92 K CB -0.126 32.278 32.500 -0.160 0.000 0.717 92 K HN 0.054 nan 8.250 nan 0.000 0.442 93 R N 0.381 120.904 120.500 0.038 0.000 2.073 93 R HA 0.010 4.353 4.340 0.005 0.000 0.229 93 R C 2.384 178.836 176.300 0.253 0.000 1.120 93 R CA 1.048 57.123 56.100 -0.041 0.000 0.967 93 R CB -0.100 30.053 30.300 -0.244 0.000 0.862 93 R HN 0.214 nan 8.270 nan 0.000 0.436 94 I N 0.603 121.450 120.570 0.462 0.000 2.202 94 I HA -0.279 3.894 4.170 0.005 0.000 0.242 94 I C 2.205 178.496 176.117 0.290 0.000 1.091 94 I CA 1.078 62.724 61.300 0.576 0.000 1.368 94 I CB -0.182 38.140 38.000 0.538 0.000 1.058 94 I HN 0.202 nan 8.210 nan 0.000 0.410 95 L N 0.596 121.888 121.223 0.116 0.000 2.083 95 L HA -0.231 4.112 4.340 0.005 0.000 0.209 95 L C 2.724 179.611 176.870 0.028 0.000 1.083 95 L CA 1.391 56.207 54.840 -0.039 0.000 0.752 95 L CB -0.521 41.504 42.059 -0.057 0.000 0.899 95 L HN 0.400 nan 8.230 nan 0.000 0.433 96 Q N -0.153 119.679 119.800 0.053 0.000 2.291 96 Q HA -0.112 4.230 4.340 0.005 0.000 0.205 96 Q C 1.815 177.871 176.000 0.094 0.000 0.970 96 Q CA 1.676 57.502 55.803 0.039 0.000 0.876 96 Q CB -0.379 28.351 28.738 -0.012 0.000 0.935 96 Q HN 0.346 nan 8.270 nan 0.000 0.455 97 A N 0.820 123.760 122.820 0.201 0.000 2.115 97 A HA 0.323 4.645 4.320 0.005 0.000 0.211 97 A C 0.949 178.767 177.584 0.390 0.000 1.169 97 A CA 0.308 52.504 52.037 0.264 0.000 0.787 97 A CB -0.037 19.146 19.000 0.305 0.000 0.858 97 A HN 0.340 nan 8.150 nan 0.000 0.474 98 V N -1.496 118.642 119.914 0.372 0.000 3.036 98 V HA 0.559 4.681 4.120 0.005 0.000 0.308 98 V C -0.352 175.894 176.094 0.254 0.000 1.070 98 V CA -0.910 61.625 62.300 0.393 0.000 1.056 98 V CB 1.427 33.449 31.823 0.333 0.000 1.084 98 V HN 0.350 nan 8.190 nan 0.000 0.471 99 N N 1.433 120.293 118.700 0.267 0.000 2.655 99 N HA 0.417 5.160 4.740 0.005 0.000 0.277 99 N C -2.248 173.253 175.510 -0.015 0.000 1.177 99 N CA -0.161 52.950 53.050 0.103 0.000 0.882 99 N CB 1.856 40.404 38.487 0.103 0.000 1.481 99 N HN 0.795 nan 8.380 nan 0.000 0.547 100 F N 4.132 123.897 119.950 -0.308 0.000 2.650 100 F HA 0.470 4.999 4.527 0.003 0.000 0.310 100 F C -1.888 173.693 175.800 -0.365 0.000 1.112 100 F CA -1.468 56.258 58.000 -0.456 0.000 0.986 100 F CB 1.816 40.352 39.000 -0.774 0.000 1.285 100 F HN 0.218 nan 8.300 nan 0.000 0.440 101 P HA -0.127 nan 4.420 nan 0.000 0.217 101 P C 0.623 177.519 177.300 -0.673 0.000 1.148 101 P CA 1.629 64.123 63.100 -1.011 0.000 0.828 101 P CB -0.020 30.664 31.700 -1.693 0.000 0.783 102 F N -1.828 118.084 119.950 -0.064 0.000 2.639 102 F HA 0.265 4.796 4.527 0.007 0.000 0.300 102 F C 0.813 176.702 175.800 0.147 0.000 1.109 102 F CA -0.560 57.489 58.000 0.082 0.000 1.335 102 F CB -0.734 38.346 39.000 0.133 0.000 1.014 102 F HN -0.212 nan 8.300 nan 0.000 0.537 103 L N 0.363 121.724 121.223 0.231 0.000 2.307 103 L HA 0.429 4.772 4.340 0.005 0.000 0.284 103 L C 0.260 177.199 176.870 0.114 0.000 1.023 103 L CA -1.039 53.923 54.840 0.204 0.000 0.810 103 L CB 1.981 44.141 42.059 0.169 0.000 1.231 103 L HN -0.245 nan 8.230 nan 0.000 0.423 104 V N 3.830 123.827 119.914 0.138 0.000 2.928 104 V HA -0.078 4.045 4.120 0.005 0.000 0.307 104 V C 0.358 176.480 176.094 0.048 0.000 1.105 104 V CA 0.351 62.715 62.300 0.106 0.000 1.223 104 V CB 0.711 32.626 31.823 0.154 0.000 0.930 104 V HN 0.684 nan 8.190 nan 0.000 0.499 105 K N 5.372 125.804 120.400 0.053 0.000 2.253 105 K HA 0.366 4.689 4.320 0.005 0.000 0.277 105 K C -0.683 175.944 176.600 0.045 0.000 1.053 105 K CA -0.638 55.668 56.287 0.031 0.000 0.892 105 K CB 1.257 33.770 32.500 0.020 0.000 1.102 105 K HN 0.562 nan 8.250 nan 0.000 0.469 106 L N 4.497 125.730 121.223 0.016 0.000 2.385 106 L HA 0.046 4.389 4.340 0.005 0.000 0.281 106 L C 0.945 177.785 176.870 -0.050 0.000 1.106 106 L CA 0.704 55.552 54.840 0.015 0.000 0.856 106 L CB 0.319 42.385 42.059 0.012 0.000 1.186 106 L HN 0.635 nan 8.230 nan 0.000 0.453 107 E N 4.392 124.524 120.200 -0.113 0.000 2.075 107 E HA 0.097 4.450 4.350 0.005 0.000 0.190 107 E C -0.455 175.751 176.600 -0.656 0.000 0.969 107 E CA 0.969 57.102 56.400 -0.444 0.000 0.815 107 E CB 0.192 29.537 29.700 -0.592 0.000 0.776 107 E HN 0.501 nan 8.360 nan 0.000 0.457 108 F N -0.172 119.801 119.950 0.039 0.000 2.599 108 F HA 0.341 4.871 4.527 0.004 0.000 0.311 108 F C -0.067 175.832 175.800 0.164 0.000 1.076 108 F CA -1.055 57.019 58.000 0.123 0.000 0.937 108 F CB 2.002 41.127 39.000 0.209 0.000 1.282 108 F HN -0.274 nan 8.300 nan 0.000 0.460 109 S N 1.646 117.601 115.700 0.424 0.000 2.541 109 S HA 0.938 5.411 4.470 0.005 0.000 0.271 109 S C -1.330 173.573 174.600 0.505 0.000 1.133 109 S CA -0.677 57.718 58.200 0.325 0.000 0.876 109 S CB 2.318 65.564 63.200 0.078 0.000 1.105 109 S HN 0.938 nan 8.310 nan 0.000 0.470 110 F N -1.303 118.870 119.950 0.372 0.000 2.926 110 F HA 0.816 5.346 4.527 0.004 0.000 0.321 110 F C -1.689 174.389 175.800 0.463 0.000 1.168 110 F CA -1.148 57.055 58.000 0.339 0.000 0.890 110 F CB 0.780 39.881 39.000 0.169 0.000 1.357 110 F HN 0.883 nan 8.300 nan 0.000 0.468 111 K N -0.268 120.426 120.400 0.490 0.000 2.509 111 K HA 0.767 5.090 4.320 0.005 0.000 0.266 111 K C -2.065 174.723 176.600 0.313 0.000 0.987 111 K CA -0.714 55.740 56.287 0.279 0.000 0.868 111 K CB 2.984 35.552 32.500 0.114 0.000 1.421 111 K HN 0.771 nan 8.250 nan 0.000 0.444 112 D N -0.474 120.068 120.400 0.235 0.000 2.961 112 D HA 0.153 4.796 4.640 0.005 0.000 0.257 112 D C 0.205 176.550 176.300 0.075 0.000 1.211 112 D CA -0.588 53.511 54.000 0.164 0.000 1.066 112 D CB 0.067 40.970 40.800 0.171 0.000 1.291 112 D HN 0.611 nan 8.370 nan 0.000 0.629 113 N N -1.004 117.734 118.700 0.063 0.000 2.270 113 N HA -0.023 4.720 4.740 0.005 0.000 0.181 113 N C 1.246 176.749 175.510 -0.011 0.000 1.016 113 N CA 0.832 53.901 53.050 0.032 0.000 0.870 113 N CB 0.076 38.586 38.487 0.039 0.000 0.979 113 N HN 0.134 nan 8.380 nan 0.000 0.431 114 S N -0.371 115.316 115.700 -0.022 0.000 2.475 114 S HA 0.183 4.656 4.470 0.005 0.000 0.224 114 S C 0.169 174.651 174.600 -0.197 0.000 1.042 114 S CA 0.104 58.258 58.200 -0.076 0.000 0.935 114 S CB 0.257 63.432 63.200 -0.040 0.000 0.801 114 S HN 0.266 nan 8.310 nan 0.000 0.509 115 N N 0.277 118.823 118.700 -0.256 0.000 2.455 115 N HA 0.497 5.240 4.740 0.005 0.000 0.278 115 N C -1.512 173.551 175.510 -0.745 0.000 1.291 115 N CA -0.488 52.230 53.050 -0.553 0.000 0.780 115 N CB 1.388 39.416 38.487 -0.765 0.000 1.520 115 N HN 0.035 nan 8.380 nan 0.000 0.486 116 L N 1.220 121.855 121.223 -0.980 0.000 2.329 116 L HA 0.511 4.854 4.340 0.005 0.000 0.279 116 L C -1.185 175.070 176.870 -1.026 0.000 1.014 116 L CA -0.757 53.468 54.840 -1.026 0.000 0.814 116 L CB 0.886 42.206 42.059 -1.233 0.000 1.257 116 L HN 0.428 nan 8.230 nan 0.000 0.424 117 Y N 2.887 122.891 120.300 -0.493 0.000 2.376 117 Y HA 0.584 5.137 4.550 0.004 0.000 0.340 117 Y C -0.108 175.642 175.900 -0.251 0.000 0.965 117 Y CA -0.589 57.171 58.100 -0.566 0.000 1.078 117 Y CB 2.133 39.744 38.460 -1.414 0.000 1.193 117 Y HN 0.433 nan 8.280 nan 0.000 0.452 118 M N 4.095 123.694 119.600 -0.002 0.000 2.093 118 M HA 0.435 4.918 4.480 0.005 0.000 0.297 118 M C -1.553 174.791 176.300 0.074 0.000 0.938 118 M CA -0.653 54.703 55.300 0.093 0.000 0.920 118 M CB 1.496 34.181 32.600 0.142 0.000 1.517 118 M HN 0.331 nan 8.290 nan 0.000 0.427 119 V N 5.160 125.140 119.914 0.109 0.000 2.311 119 V HA 0.446 4.569 4.120 0.005 0.000 0.275 119 V C -0.043 176.144 176.094 0.155 0.000 1.022 119 V CA -0.276 62.090 62.300 0.111 0.000 0.830 119 V CB 1.022 32.916 31.823 0.117 0.000 1.012 119 V HN 0.881 nan 8.190 nan 0.000 0.452 120 M N 2.597 122.324 119.600 0.211 0.000 2.478 120 M HA 0.448 4.931 4.480 0.005 0.000 0.327 120 M C 0.347 176.890 176.300 0.406 0.000 1.187 120 M CA -0.469 54.974 55.300 0.238 0.000 1.022 120 M CB 1.315 34.032 32.600 0.195 0.000 1.629 120 M HN 0.495 nan 8.290 nan 0.000 0.461 121 E N 1.155 121.558 120.200 0.337 0.000 2.502 121 E HA -0.118 4.235 4.350 0.005 0.000 0.261 121 E C -1.258 175.501 176.600 0.265 0.000 0.974 121 E CA 0.446 57.013 56.400 0.279 0.000 0.936 121 E CB 0.414 30.200 29.700 0.144 0.000 0.926 121 E HN 0.363 nan 8.360 nan 0.000 0.459 122 Y N 3.435 123.789 120.300 0.090 0.000 2.402 122 Y HA 0.135 4.688 4.550 0.004 0.000 0.333 122 Y C -0.590 175.378 175.900 0.114 0.000 1.076 122 Y CA -0.595 57.568 58.100 0.105 0.000 1.299 122 Y CB 0.541 39.051 38.460 0.083 0.000 1.197 122 Y HN 0.129 nan 8.280 nan 0.000 0.517 123 V N 10.373 130.124 119.914 -0.273 0.000 2.294 123 V HA 0.225 4.347 4.120 0.005 0.000 0.272 123 V C -1.676 174.153 176.094 -0.441 0.000 1.027 123 V CA -1.251 60.900 62.300 -0.247 0.000 0.823 123 V CB 1.149 32.986 31.823 0.024 0.000 1.030 123 V HN 0.751 nan 8.190 nan 0.000 0.457 124 P HA 0.046 nan 4.420 nan 0.000 0.240 124 P C 1.383 178.713 177.300 0.050 0.000 1.190 124 P CA 0.615 63.502 63.100 -0.356 0.000 0.781 124 P CB 0.498 32.070 31.700 -0.213 0.000 0.931 125 G N -0.215 108.582 108.800 -0.004 0.000 2.679 125 G HA2 0.286 4.249 3.960 0.005 0.000 0.212 125 G HA3 0.286 4.249 3.960 0.005 0.000 0.212 125 G C 0.852 175.795 174.900 0.073 0.000 1.137 125 G CA 0.473 45.605 45.100 0.053 0.000 0.787 125 G HN 0.612 nan 8.290 nan 0.000 0.534 126 G N -0.302 108.317 108.800 -0.302 0.000 2.760 126 G HA2 -0.158 3.805 3.960 0.005 0.000 0.246 126 G HA3 -0.158 3.805 3.960 0.005 0.000 0.246 126 G C -0.385 174.390 174.900 -0.209 0.000 1.359 126 G CA -0.417 44.150 45.100 -0.887 0.000 0.861 126 G HN 0.485 nan 8.290 nan 0.000 0.541 127 E N -0.265 119.849 120.200 -0.143 0.000 2.366 127 E HA 0.356 4.709 4.350 0.005 0.000 0.266 127 E C 1.701 178.453 176.600 0.253 0.000 1.051 127 E CA -0.070 56.403 56.400 0.122 0.000 0.884 127 E CB 0.983 30.791 29.700 0.181 0.000 1.006 127 E HN 0.589 nan 8.360 nan 0.000 0.417 128 M N 3.007 122.750 119.600 0.237 0.000 2.213 128 M HA -0.164 4.319 4.480 0.005 0.000 0.263 128 M C 1.675 178.140 176.300 0.275 0.000 1.062 128 M CA 1.451 56.912 55.300 0.269 0.000 1.105 128 M CB -0.104 32.563 32.600 0.112 0.000 1.385 128 M HN 0.716 nan 8.290 nan 0.000 0.417 129 F N 1.195 121.202 119.950 0.095 0.000 2.045 129 F HA -0.342 4.187 4.527 0.005 0.000 0.297 129 F C 2.212 178.019 175.800 0.012 0.000 1.114 129 F CA 2.632 60.665 58.000 0.055 0.000 1.207 129 F CB -0.663 38.376 39.000 0.065 0.000 0.964 129 F HN 0.260 nan 8.300 nan 0.000 0.486 130 S N -0.297 115.468 115.700 0.108 0.000 2.359 130 S HA -0.257 4.215 4.470 0.005 0.000 0.224 130 S C 1.844 176.306 174.600 -0.230 0.000 1.035 130 S CA 1.455 59.590 58.200 -0.108 0.000 1.018 130 S CB -0.996 62.091 63.200 -0.189 0.000 0.876 130 S HN 0.553 nan 8.310 nan 0.000 0.448 131 H N 0.775 119.834 119.070 -0.018 0.000 2.352 131 H HA -0.015 4.544 4.556 0.005 0.000 0.299 131 H C 2.282 177.595 175.328 -0.026 0.000 1.097 131 H CA 1.460 57.482 56.048 -0.043 0.000 1.311 131 H CB -0.637 29.090 29.762 -0.058 0.000 1.377 131 H HN 0.235 nan 8.280 nan 0.000 0.504 132 L N 1.204 122.425 121.223 -0.003 0.000 2.056 132 L HA -0.096 4.246 4.340 0.005 0.000 0.207 132 L C 2.372 179.042 176.870 -0.332 0.000 1.078 132 L CA 1.369 55.991 54.840 -0.364 0.000 0.749 132 L CB -0.280 41.436 42.059 -0.572 0.000 0.901 132 L HN -0.046 nan 8.230 nan 0.000 0.433 133 R N -0.392 119.886 120.500 -0.370 0.000 2.115 133 R HA -0.105 4.238 4.340 0.005 0.000 0.230 133 R C 2.342 178.528 176.300 -0.191 0.000 1.111 133 R CA 1.304 57.206 56.100 -0.331 0.000 0.976 133 R CB -0.749 29.274 30.300 -0.461 0.000 0.870 133 R HN 0.452 nan 8.270 nan 0.000 0.445 134 R N 1.332 121.740 120.500 -0.153 0.000 2.066 134 R HA -0.042 4.301 4.340 0.005 0.000 0.232 134 R C 2.181 178.444 176.300 -0.061 0.000 1.131 134 R CA 1.560 57.606 56.100 -0.090 0.000 0.955 134 R CB -0.198 30.055 30.300 -0.078 0.000 0.851 134 R HN 0.315 nan 8.270 nan 0.000 0.432 135 I N -2.845 117.697 120.570 -0.047 0.000 3.793 135 I HA 0.366 4.539 4.170 0.005 0.000 0.315 135 I C 1.011 177.106 176.117 -0.036 0.000 1.275 135 I CA 0.668 61.959 61.300 -0.015 0.000 1.214 135 I CB 0.766 38.797 38.000 0.051 0.000 1.018 135 I HN 0.418 nan 8.210 nan 0.000 0.439 136 G N 2.648 111.397 108.800 -0.085 0.000 5.005 136 G HA2 -0.268 3.695 3.960 0.005 0.000 0.251 136 G HA3 -0.268 3.695 3.960 0.005 0.000 0.251 136 G C 0.360 175.184 174.900 -0.127 0.000 1.536 136 G CA 0.123 45.176 45.100 -0.080 0.000 1.060 136 G HN 0.771 nan 8.290 nan 0.000 0.683 137 R N -0.940 119.490 120.500 -0.118 0.000 2.752 137 R HA 0.767 5.110 4.340 0.005 0.000 0.271 137 R C -0.926 175.344 176.300 -0.051 0.000 1.026 137 R CA -1.033 54.961 56.100 -0.176 0.000 0.901 137 R CB 0.653 30.912 30.300 -0.069 0.000 1.243 137 R HN 0.314 nan 8.270 nan 0.000 0.463 141 P HA -0.203 nan 4.420 nan 0.000 0.215 141 P C 1.134 178.353 177.300 -0.135 0.000 1.157 141 P CA 1.487 64.469 63.100 -0.197 0.000 0.868 141 P CB -0.090 31.505 31.700 -0.174 0.000 0.788 142 H N -0.505 118.439 119.070 -0.211 0.000 2.290 142 H HA -0.147 4.412 4.556 0.004 0.000 0.298 142 H C 1.877 177.044 175.328 -0.269 0.000 1.087 142 H CA 1.257 57.112 56.048 -0.323 0.000 1.291 142 H CB -0.229 29.359 29.762 -0.291 0.000 1.369 142 H HN -0.002 nan 8.280 nan 0.000 0.492 143 A N 1.246 124.121 122.820 0.091 0.000 1.908 143 A HA -0.225 4.097 4.320 0.005 0.000 0.218 143 A C 2.414 180.167 177.584 0.282 0.000 1.181 143 A CA 1.685 53.884 52.037 0.270 0.000 0.627 143 A CB -0.734 18.478 19.000 0.353 0.000 0.818 143 A HN 0.516 nan 8.150 nan 0.000 0.445 144 R N -1.630 118.923 120.500 0.088 0.000 2.081 144 R HA -0.171 4.171 4.340 0.005 0.000 0.235 144 R C 1.993 178.300 176.300 0.011 0.000 1.131 144 R CA 1.851 57.850 56.100 -0.167 0.000 0.960 144 R CB -0.505 29.268 30.300 -0.878 0.000 0.856 144 R HN 0.497 nan 8.270 nan 0.000 0.436 145 F N 0.609 120.414 119.950 -0.241 0.000 2.091 145 F HA -0.286 4.244 4.527 0.005 0.000 0.299 145 F C 1.511 177.200 175.800 -0.186 0.000 1.103 145 F CA 1.638 59.452 58.000 -0.311 0.000 1.228 145 F CB -0.395 38.303 39.000 -0.504 0.000 0.984 145 F HN 0.042 nan 8.300 nan 0.000 0.477 146 Y N 0.221 120.467 120.300 -0.089 0.000 2.263 146 Y HA 0.049 4.602 4.550 0.004 0.000 0.292 146 Y C 2.606 178.456 175.900 -0.083 0.000 1.130 146 Y CA 0.582 58.576 58.100 -0.177 0.000 1.179 146 Y CB -1.585 36.891 38.460 0.027 0.000 0.998 146 Y HN 0.163 nan 8.280 nan 0.000 0.532 147 A N 0.006 123.002 122.820 0.294 0.000 1.969 147 A HA -0.036 4.286 4.320 0.005 0.000 0.218 147 A C 2.483 180.261 177.584 0.324 0.000 1.169 147 A CA 1.552 53.823 52.037 0.389 0.000 0.635 147 A CB -1.075 18.323 19.000 0.664 0.000 0.810 147 A HN 0.354 nan 8.150 nan 0.000 0.445 148 A N -0.440 122.497 122.820 0.195 0.000 1.940 148 A HA -0.233 4.090 4.320 0.005 0.000 0.219 148 A C 2.106 179.728 177.584 0.063 0.000 1.176 148 A CA 1.713 53.747 52.037 -0.006 0.000 0.631 148 A CB -0.542 18.198 19.000 -0.434 0.000 0.814 148 A HN 0.666 nan 8.150 nan 0.000 0.446 149 Q N -0.681 118.995 119.800 -0.205 0.000 2.119 149 Q HA -0.088 4.254 4.340 0.005 0.000 0.201 149 Q C 1.934 177.861 176.000 -0.121 0.000 0.972 149 Q CA 1.180 56.738 55.803 -0.409 0.000 0.847 149 Q CB -0.231 27.929 28.738 -0.964 0.000 0.903 149 Q HN 0.608 nan 8.270 nan 0.000 0.433 150 I N 0.174 120.666 120.570 -0.130 0.000 2.315 150 I HA -0.184 3.989 4.170 0.005 0.000 0.248 150 I C 2.290 178.242 176.117 -0.275 0.000 1.117 150 I CA 0.963 62.083 61.300 -0.300 0.000 1.404 150 I CB -1.105 36.689 38.000 -0.344 0.000 1.071 150 I HN 0.051 nan 8.210 nan 0.000 0.419 151 V N 1.268 121.223 119.914 0.069 0.000 2.287 151 V HA -0.266 3.857 4.120 0.005 0.000 0.248 151 V C 2.641 178.875 176.094 0.233 0.000 1.053 151 V CA 1.629 64.086 62.300 0.263 0.000 1.027 151 V CB -0.605 31.363 31.823 0.241 0.000 0.646 151 V HN 0.315 nan 8.190 nan 0.000 0.447 152 L N -0.441 120.958 121.223 0.294 0.000 2.083 152 L HA -0.163 4.180 4.340 0.005 0.000 0.209 152 L C 2.632 179.674 176.870 0.287 0.000 1.083 152 L CA 1.888 56.959 54.840 0.385 0.000 0.752 152 L CB -1.006 41.461 42.059 0.679 0.000 0.899 152 L HN 0.356 nan 8.230 nan 0.000 0.433 153 T N -0.279 114.436 114.554 0.269 0.000 2.708 153 T HA -0.152 4.201 4.350 0.005 0.000 0.266 153 T C 1.659 176.352 174.700 -0.012 0.000 1.037 153 T CA 1.333 63.468 62.100 0.059 0.000 1.146 153 T CB -0.262 68.682 68.868 0.127 0.000 0.865 153 T HN 0.067 nan 8.240 nan 0.000 0.435 154 F N 1.509 121.325 119.950 -0.222 0.000 2.186 154 F HA 0.072 4.601 4.527 0.004 0.000 0.299 154 F C 2.467 177.975 175.800 -0.487 0.000 1.090 154 F CA 0.179 57.809 58.000 -0.616 0.000 1.307 154 F CB -0.973 37.373 39.000 -1.090 0.000 1.019 154 F HN 0.296 nan 8.300 nan 0.000 0.489 155 E N -0.521 119.735 120.200 0.093 0.000 2.085 155 E HA -0.300 4.053 4.350 0.005 0.000 0.194 155 E C 2.297 178.920 176.600 0.038 0.000 0.994 155 E CA 1.396 57.880 56.400 0.140 0.000 0.801 155 E CB -0.499 29.293 29.700 0.154 0.000 0.743 155 E HN 0.446 nan 8.360 nan 0.000 0.453 156 Y N 1.208 121.395 120.300 -0.188 0.000 2.114 156 Y HA -0.205 4.346 4.550 0.003 0.000 0.284 156 Y C 2.012 177.772 175.900 -0.232 0.000 1.143 156 Y CA 1.865 59.784 58.100 -0.302 0.000 1.135 156 Y CB -0.396 37.512 38.460 -0.919 0.000 0.980 156 Y HN 0.009 nan 8.280 nan 0.000 0.499 157 L N -0.705 120.361 121.223 -0.261 0.000 2.017 157 L HA -0.263 4.080 4.340 0.005 0.000 0.208 157 L C 2.524 179.306 176.870 -0.147 0.000 1.073 157 L CA 1.534 56.229 54.840 -0.242 0.000 0.745 157 L CB -0.879 41.209 42.059 0.048 0.000 0.894 157 L HN 0.302 nan 8.230 nan 0.000 0.432 158 H N -0.431 118.534 119.070 -0.175 0.000 2.421 158 H HA -0.130 4.428 4.556 0.004 0.000 0.298 158 H C 2.612 177.846 175.328 -0.158 0.000 1.087 158 H CA 1.378 57.342 56.048 -0.141 0.000 1.330 158 H CB -0.562 29.182 29.762 -0.030 0.000 1.388 158 H HN 0.398 nan 8.280 nan 0.000 0.526 159 S N 0.119 115.782 115.700 -0.061 0.000 2.419 159 S HA -0.085 4.387 4.470 0.005 0.000 0.233 159 S C 1.678 176.135 174.600 -0.238 0.000 1.016 159 S CA 0.762 58.887 58.200 -0.125 0.000 0.974 159 S CB -0.259 62.869 63.200 -0.119 0.000 0.786 159 S HN 0.117 nan 8.310 nan 0.000 0.492 160 L N 2.002 122.980 121.223 -0.408 0.000 2.611 160 L HA 0.289 4.631 4.340 0.005 0.000 0.229 160 L C 0.117 176.720 176.870 -0.444 0.000 1.137 160 L CA 0.380 54.877 54.840 -0.572 0.000 0.901 160 L CB -1.228 40.192 42.059 -1.065 0.000 1.098 160 L HN 0.257 nan 8.230 nan 0.000 0.456 161 D N -0.146 120.092 120.400 -0.270 0.000 2.837 161 D HA -0.232 4.411 4.640 0.005 0.000 0.230 161 D C 0.019 176.198 176.300 -0.202 0.000 1.152 161 D CA 0.615 54.494 54.000 -0.202 0.000 0.736 161 D CB -1.307 39.397 40.800 -0.160 0.000 1.084 161 D HN 0.260 nan 8.370 nan 0.000 0.429 162 L N 0.545 121.649 121.223 -0.198 0.000 2.295 162 L HA 0.516 4.858 4.340 0.005 0.000 0.285 162 L C 0.850 177.712 176.870 -0.013 0.000 1.035 162 L CA -0.670 54.110 54.840 -0.100 0.000 0.806 162 L CB 1.492 43.494 42.059 -0.094 0.000 1.214 162 L HN -0.107 nan 8.230 nan 0.000 0.426 163 I N 2.000 122.552 120.570 -0.031 0.000 2.412 163 I HA 0.128 4.301 4.170 0.005 0.000 0.296 163 I C 0.121 176.251 176.117 0.022 0.000 0.987 163 I CA -0.467 60.796 61.300 -0.062 0.000 1.180 163 I CB 1.868 39.792 38.000 -0.127 0.000 1.340 163 I HN 0.608 nan 8.210 nan 0.000 0.455 164 Y N 5.883 126.089 120.300 -0.158 0.000 2.205 164 Y HA 0.075 4.627 4.550 0.004 0.000 0.292 164 Y C 1.429 177.260 175.900 -0.115 0.000 1.119 164 Y CA 0.891 58.883 58.100 -0.179 0.000 1.117 164 Y CB 0.226 38.591 38.460 -0.158 0.000 1.037 164 Y HN 0.545 nan 8.280 nan 0.000 0.510 165 R N -0.175 120.146 120.500 -0.300 0.000 3.963 165 R HA -0.218 4.125 4.340 0.005 0.000 0.394 165 R C -0.626 175.508 176.300 -0.277 0.000 1.131 165 R CA 1.062 57.013 56.100 -0.248 0.000 1.059 165 R CB -2.149 28.047 30.300 -0.173 0.000 1.614 165 R HN 0.395 nan 8.270 nan 0.000 0.546 166 D N 0.259 120.285 120.400 -0.623 0.000 2.865 166 D HA 0.158 4.801 4.640 0.005 0.000 0.347 166 D C -0.817 175.427 176.300 -0.094 0.000 1.498 166 D CA -0.419 53.382 54.000 -0.332 0.000 0.787 166 D CB 0.385 40.972 40.800 -0.355 0.000 1.190 166 D HN 0.046 nan 8.370 nan 0.000 0.445 167 L N 2.156 123.472 121.223 0.156 0.000 2.410 167 L HA 0.354 4.697 4.340 0.005 0.000 0.273 167 L C -0.151 176.556 176.870 -0.272 0.000 1.152 167 L CA 0.770 55.775 54.840 0.275 0.000 0.855 167 L CB -0.017 42.299 42.059 0.429 0.000 1.129 167 L HN 0.214 nan 8.230 nan 0.000 0.463 168 K N 2.424 122.663 120.400 -0.269 0.000 2.774 168 K HA 0.279 4.602 4.320 0.005 0.000 0.283 168 K C -2.895 173.661 176.600 -0.074 0.000 1.050 168 K CA -1.224 54.748 56.287 -0.524 0.000 0.872 168 K CB 0.315 32.510 32.500 -0.508 0.000 1.434 168 K HN 0.076 nan 8.250 nan 0.000 0.372 169 P HA -0.190 nan 4.420 nan 0.000 0.216 169 P C 0.397 177.818 177.300 0.202 0.000 1.150 169 P CA 1.547 64.758 63.100 0.185 0.000 0.843 169 P CB 0.156 32.037 31.700 0.302 0.000 0.787 170 E N -1.016 119.281 120.200 0.162 0.000 2.160 170 E HA -0.153 4.199 4.350 0.005 0.000 0.195 170 E C 1.332 177.990 176.600 0.095 0.000 0.991 170 E CA 0.985 57.430 56.400 0.075 0.000 0.810 170 E CB -0.634 29.008 29.700 -0.096 0.000 0.742 170 E HN 0.258 nan 8.360 nan 0.000 0.466 171 N N -0.190 118.567 118.700 0.096 0.000 2.336 171 N HA 0.073 4.816 4.740 0.005 0.000 0.189 171 N C -0.563 175.032 175.510 0.142 0.000 1.113 171 N CA 0.274 53.407 53.050 0.139 0.000 0.858 171 N CB 0.409 39.007 38.487 0.185 0.000 0.970 171 N HN 0.127 nan 8.380 nan 0.000 0.471 172 L N 1.388 122.677 121.223 0.111 0.000 2.276 172 L HA 0.370 4.713 4.340 0.005 0.000 0.286 172 L C -0.798 176.122 176.870 0.083 0.000 1.024 172 L CA -0.697 54.185 54.840 0.070 0.000 0.826 172 L CB 0.988 43.050 42.059 0.006 0.000 1.211 172 L HN -0.244 nan 8.230 nan 0.000 0.422 173 L N 4.537 125.820 121.223 0.101 0.000 2.325 173 L HA 0.506 4.848 4.340 0.005 0.000 0.278 173 L C 0.056 176.975 176.870 0.082 0.000 1.023 173 L CA -0.519 54.393 54.840 0.120 0.000 0.811 173 L CB 1.818 43.980 42.059 0.171 0.000 1.249 173 L HN 0.319 nan 8.230 nan 0.000 0.431 174 I N 2.556 123.172 120.570 0.076 0.000 2.331 174 I HA 0.222 4.395 4.170 0.005 0.000 0.292 174 I C 0.228 176.367 176.117 0.038 0.000 0.998 174 I CA -0.807 60.528 61.300 0.058 0.000 1.267 174 I CB 0.927 38.961 38.000 0.057 0.000 1.386 174 I HN 0.597 nan 8.210 nan 0.000 0.476 175 D N 5.058 125.489 120.400 0.052 0.000 2.478 175 D HA 0.110 4.753 4.640 0.005 0.000 0.269 175 D C 0.638 176.909 176.300 -0.049 0.000 1.232 175 D CA -0.340 53.662 54.000 0.003 0.000 1.059 175 D CB 0.610 41.430 40.800 0.032 0.000 1.104 175 D HN 0.462 nan 8.370 nan 0.000 0.566 176 Q N -1.228 118.507 119.800 -0.107 0.000 2.226 176 Q HA -0.145 4.198 4.340 0.005 0.000 0.204 176 Q C 1.682 177.611 176.000 -0.117 0.000 0.975 176 Q CA 1.164 56.862 55.803 -0.175 0.000 0.866 176 Q CB -0.092 28.450 28.738 -0.327 0.000 0.915 176 Q HN 0.555 nan 8.270 nan 0.000 0.440 177 Q N -0.957 118.828 119.800 -0.025 0.000 2.403 177 Q HA 0.073 4.416 4.340 0.005 0.000 0.203 177 Q C 0.809 176.884 176.000 0.124 0.000 0.932 177 Q CA 0.457 56.300 55.803 0.068 0.000 0.945 177 Q CB 0.670 29.502 28.738 0.157 0.000 1.045 177 Q HN 0.522 nan 8.270 nan 0.000 0.511 178 G N 0.336 109.160 108.800 0.040 0.000 2.143 178 G HA2 -0.292 3.670 3.960 0.005 0.000 0.249 178 G HA3 -0.292 3.670 3.960 0.005 0.000 0.249 178 G C -0.354 174.661 174.900 0.192 0.000 0.981 178 G CA -0.119 44.983 45.100 0.003 0.000 0.665 178 G HN 0.284 nan 8.290 nan 0.000 0.528 179 Y N -0.325 120.083 120.300 0.180 0.000 2.354 179 Y HA 0.669 5.223 4.550 0.006 0.000 0.322 179 Y C 1.403 177.362 175.900 0.098 0.000 1.253 179 Y CA -0.883 57.324 58.100 0.178 0.000 1.272 179 Y CB 0.775 39.334 38.460 0.165 0.000 1.255 179 Y HN 0.127 nan 8.280 nan 0.000 0.500 180 I N 2.824 123.473 120.570 0.132 0.000 2.519 180 I HA 0.126 4.298 4.170 0.005 0.000 0.287 180 I C -0.505 175.731 176.117 0.197 0.000 1.047 180 I CA -0.413 60.925 61.300 0.064 0.000 1.381 180 I CB 0.580 38.527 38.000 -0.089 0.000 1.417 180 I HN 0.373 nan 8.210 nan 0.000 0.540 181 Q N 5.928 125.824 119.800 0.161 0.000 2.333 181 Q HA 0.381 4.724 4.340 0.005 0.000 0.268 181 Q C -0.922 175.180 176.000 0.171 0.000 1.007 181 Q CA -0.809 55.107 55.803 0.188 0.000 0.810 181 Q CB 2.497 31.329 28.738 0.158 0.000 1.264 181 Q HN 0.361 nan 8.270 nan 0.000 0.452 182 V N 2.516 122.545 119.914 0.192 0.000 2.470 182 V HA 0.168 4.291 4.120 0.005 0.000 0.276 182 V C 0.661 176.951 176.094 0.327 0.000 1.040 182 V CA 0.272 62.679 62.300 0.179 0.000 1.008 182 V CB 0.947 32.795 31.823 0.042 0.000 0.990 182 V HN 0.738 nan 8.190 nan 0.000 0.477 183 T N 2.964 117.702 114.554 0.307 0.000 2.949 183 T HA 0.443 4.796 4.350 0.005 0.000 0.287 183 T C -0.470 174.482 174.700 0.418 0.000 1.034 183 T CA -0.195 62.123 62.100 0.363 0.000 1.018 183 T CB 0.961 69.982 68.868 0.255 0.000 1.135 183 T HN 0.951 nan 8.240 nan 0.000 0.532 184 D N 0.788 121.433 120.400 0.409 0.000 4.465 184 D HA -0.155 4.488 4.640 0.005 0.000 0.244 184 D C -0.693 175.811 176.300 0.340 0.000 1.062 184 D CA 0.359 54.536 54.000 0.295 0.000 1.227 184 D CB -1.115 39.744 40.800 0.098 0.000 0.829 184 D HN 0.424 nan 8.370 nan 0.000 0.402 185 F N 0.729 120.798 119.950 0.198 0.000 2.668 185 F HA 0.366 4.897 4.527 0.007 0.000 0.297 185 F C 2.200 178.062 175.800 0.104 0.000 1.124 185 F CA 0.236 58.367 58.000 0.219 0.000 1.353 185 F CB 0.658 39.824 39.000 0.277 0.000 0.992 185 F HN 0.379 nan 8.300 nan 0.000 0.524 186 G N -0.879 107.965 108.800 0.074 0.000 2.625 186 G HA2 -0.188 3.775 3.960 0.005 0.000 0.214 186 G HA3 -0.188 3.775 3.960 0.005 0.000 0.214 186 G C 1.014 175.795 174.900 -0.199 0.000 1.132 186 G CA 0.604 45.686 45.100 -0.030 0.000 0.782 186 G HN 0.264 nan 8.290 nan 0.000 0.538 187 F N 0.493 120.325 119.950 -0.196 0.000 2.706 187 F HA 0.551 5.081 4.527 0.004 0.000 0.313 187 F C 1.289 176.927 175.800 -0.270 0.000 1.096 187 F CA -1.512 56.253 58.000 -0.391 0.000 1.219 187 F CB 0.031 38.811 39.000 -0.366 0.000 1.051 187 F HN 0.116 nan 8.300 nan 0.000 0.568 188 A N 1.289 124.137 122.820 0.047 0.000 2.388 188 A HA 0.511 4.834 4.320 0.005 0.000 0.257 188 A C 0.190 177.889 177.584 0.192 0.000 1.095 188 A CA -0.050 52.059 52.037 0.121 0.000 0.791 188 A CB 0.429 19.611 19.000 0.304 0.000 1.029 188 A HN 0.245 nan 8.150 nan 0.000 0.489 189 K N 1.255 121.745 120.400 0.151 0.000 2.543 189 K HA 0.362 4.685 4.320 0.005 0.000 0.255 189 K C -0.865 175.788 176.600 0.089 0.000 0.934 189 K CA -0.661 55.717 56.287 0.152 0.000 0.810 189 K CB 1.671 34.236 32.500 0.109 0.000 1.315 189 K HN 0.760 nan 8.250 nan 0.000 0.433 190 R N 2.851 123.415 120.500 0.106 0.000 2.242 190 R HA 0.267 4.610 4.340 0.005 0.000 0.334 190 R C -1.004 175.294 176.300 -0.003 0.000 1.071 190 R CA -0.251 55.849 56.100 0.000 0.000 0.922 190 R CB 0.336 30.600 30.300 -0.060 0.000 1.023 190 R HN 0.336 nan 8.270 nan 0.000 0.458 191 V N 2.416 122.292 119.914 -0.063 0.000 2.567 191 V HA 0.307 4.430 4.120 0.005 0.000 0.298 191 V C 0.159 176.190 176.094 -0.105 0.000 1.047 191 V CA -1.045 61.208 62.300 -0.079 0.000 0.880 191 V CB 1.799 33.550 31.823 -0.120 0.000 1.009 191 V HN 0.695 nan 8.190 nan 0.000 0.429 192 K N 2.846 123.201 120.400 -0.076 0.000 2.167 192 K HA 0.320 4.643 4.320 0.005 0.000 0.203 192 K C 1.419 177.968 176.600 -0.085 0.000 1.052 192 K CA 1.481 57.723 56.287 -0.074 0.000 0.956 192 K CB 0.190 32.664 32.500 -0.043 0.000 0.735 192 K HN 0.919 nan 8.250 nan 0.000 0.451 193 G N -0.364 108.379 108.800 -0.096 0.000 2.844 193 G HA2 0.256 4.219 3.960 0.005 0.000 0.204 193 G HA3 0.256 4.219 3.960 0.005 0.000 0.204 193 G C -0.604 174.166 174.900 -0.216 0.000 1.815 193 G CA -0.468 44.562 45.100 -0.117 0.000 0.739 193 G HN -0.065 nan 8.290 nan 0.000 0.807 194 R N -0.377 119.946 120.500 -0.294 0.000 2.573 194 R HA 0.682 5.025 4.340 0.005 0.000 0.272 194 R C -0.962 174.818 176.300 -0.866 0.000 1.009 194 R CA -0.204 55.513 56.100 -0.640 0.000 1.059 194 R CB 1.668 31.484 30.300 -0.807 0.000 1.112 194 R HN 0.403 nan 8.270 nan 0.000 0.517 195 T N -0.062 113.748 114.554 -1.239 0.000 2.843 195 T HA 0.536 4.888 4.350 0.005 0.000 0.302 195 T C -1.446 172.496 174.700 -1.263 0.000 1.232 195 T CA -0.597 60.924 62.100 -0.966 0.000 1.009 195 T CB 1.018 69.568 68.868 -0.530 0.000 1.254 195 T HN 0.450 nan 8.240 nan 0.000 0.504 199 C N 0.223 119.354 119.300 -0.280 0.000 3.239 199 C HA 1.062 5.525 4.460 0.005 0.000 0.317 199 C C 0.360 174.975 174.990 -0.624 0.000 1.310 199 C CA 0.094 58.749 59.018 -0.605 0.000 1.371 199 C CB 1.237 28.294 27.740 -1.137 0.000 1.714 199 C HN 1.332 nan 8.230 nan 0.000 0.473 200 G N 0.899 109.374 108.800 -0.542 0.000 2.320 200 G HA2 0.467 4.430 3.960 0.005 0.000 0.274 200 G HA3 0.467 4.430 3.960 0.005 0.000 0.274 200 G C -1.076 173.889 174.900 0.108 0.000 1.324 200 G CA -0.032 44.977 45.100 -0.152 0.000 0.957 200 G HN 1.164 nan 8.290 nan 0.000 0.481 201 T N 2.543 117.199 114.554 0.171 0.000 2.797 201 T HA 0.566 4.919 4.350 0.005 0.000 0.279 201 T C -1.459 173.398 174.700 0.261 0.000 0.991 201 T CA -0.809 61.427 62.100 0.227 0.000 0.979 201 T CB 2.223 71.237 68.868 0.243 0.000 0.943 201 T HN 0.230 nan 8.240 nan 0.000 0.444 202 P HA -0.171 nan 4.420 nan 0.000 0.217 202 P C 1.142 178.592 177.300 0.250 0.000 1.158 202 P CA 1.240 64.516 63.100 0.294 0.000 0.887 202 P CB 0.244 32.038 31.700 0.158 0.000 0.792 203 E N -2.621 117.723 120.200 0.239 0.000 2.265 203 E HA -0.161 4.192 4.350 0.005 0.000 0.196 203 E C 1.333 177.994 176.600 0.103 0.000 0.996 203 E CA 1.052 57.561 56.400 0.182 0.000 0.832 203 E CB -0.606 29.204 29.700 0.184 0.000 0.756 203 E HN 0.475 nan 8.360 nan 0.000 0.491 204 Y N -0.479 119.974 120.300 0.254 0.000 2.442 204 Y HA 0.233 4.786 4.550 0.005 0.000 0.250 204 Y C 0.270 176.329 175.900 0.264 0.000 1.113 204 Y CA -0.343 57.929 58.100 0.288 0.000 1.273 204 Y CB 0.464 39.065 38.460 0.235 0.000 1.138 204 Y HN -0.124 nan 8.280 nan 0.000 0.522 205 L N 1.357 122.712 121.223 0.220 0.000 2.534 205 L HA 0.129 4.472 4.340 0.005 0.000 0.271 205 L C 0.787 177.473 176.870 -0.307 0.000 1.178 205 L CA -0.450 54.364 54.840 -0.044 0.000 0.907 205 L CB 0.105 42.098 42.059 -0.110 0.000 1.164 205 L HN 0.106 nan 8.230 nan 0.000 0.482 206 A N 6.297 128.763 122.820 -0.589 0.000 2.425 206 A HA 0.272 4.595 4.320 0.005 0.000 0.242 206 A C -1.387 175.615 177.584 -0.971 0.000 1.077 206 A CA -1.054 50.211 52.037 -1.286 0.000 0.781 206 A CB -0.023 18.483 19.000 -0.824 0.000 1.020 206 A HN 0.619 nan 8.150 nan 0.000 0.494 207 P HA -0.198 nan 4.420 nan 0.000 0.218 207 P C 1.245 178.269 177.300 -0.460 0.000 1.148 207 P CA 1.641 64.347 63.100 -0.658 0.000 0.822 207 P CB 0.065 31.413 31.700 -0.587 0.000 0.784 208 E N 0.204 120.135 120.200 -0.448 0.000 2.150 208 E HA -0.129 4.224 4.350 0.005 0.000 0.193 208 E C 1.930 178.342 176.600 -0.315 0.000 0.985 208 E CA 1.083 57.305 56.400 -0.298 0.000 0.814 208 E CB -1.123 28.451 29.700 -0.210 0.000 0.752 208 E HN 0.284 nan 8.360 nan 0.000 0.466 209 I N 1.130 121.399 120.570 -0.502 0.000 2.163 209 I HA -0.220 3.953 4.170 0.005 0.000 0.240 209 I C 2.744 178.650 176.117 -0.351 0.000 1.081 209 I CA 0.924 61.914 61.300 -0.516 0.000 1.353 209 I CB -0.389 37.189 38.000 -0.703 0.000 1.054 209 I HN -0.033 nan 8.210 nan 0.000 0.407 210 I N 0.875 121.205 120.570 -0.399 0.000 2.185 210 I HA -0.304 3.869 4.170 0.005 0.000 0.246 210 I C 1.999 177.945 176.117 -0.285 0.000 1.088 210 I CA 1.627 62.682 61.300 -0.407 0.000 1.347 210 I CB -0.242 37.513 38.000 -0.410 0.000 1.041 210 I HN 0.224 nan 8.210 nan 0.000 0.415 211 L N -0.018 121.071 121.223 -0.223 0.000 2.627 211 L HA 0.098 4.440 4.340 0.005 0.000 0.232 211 L C 0.868 177.684 176.870 -0.089 0.000 1.150 211 L CA -0.040 54.714 54.840 -0.144 0.000 0.917 211 L CB -0.286 41.695 42.059 -0.130 0.000 1.104 211 L HN 0.178 nan 8.230 nan 0.000 0.445 212 S N 0.054 115.704 115.700 -0.083 0.000 3.587 212 S HA -0.138 4.335 4.470 0.005 0.000 0.337 212 S C 0.283 174.919 174.600 0.060 0.000 1.119 212 S CA 0.895 59.094 58.200 -0.002 0.000 0.976 212 S CB -1.039 62.158 63.200 -0.005 0.000 0.922 212 S HN 0.395 nan 8.310 nan 0.000 0.503 213 K N 1.252 121.673 120.400 0.035 0.000 2.130 213 K HA 0.453 4.776 4.320 0.005 0.000 0.268 213 K C 0.922 177.556 176.600 0.057 0.000 0.983 213 K CA -0.090 56.233 56.287 0.060 0.000 0.893 213 K CB 1.031 33.530 32.500 -0.001 0.000 1.066 213 K HN 0.301 nan 8.250 nan 0.000 0.450 214 G N 2.378 111.139 108.800 -0.066 0.000 2.353 214 G HA2 0.146 4.109 3.960 0.005 0.000 0.239 214 G HA3 0.146 4.109 3.960 0.005 0.000 0.239 214 G C -0.535 174.112 174.900 -0.422 0.000 1.295 214 G CA 0.279 44.940 45.100 -0.733 0.000 0.884 214 G HN 0.610 nan 8.290 nan 0.000 0.537 215 Y N 0.343 120.300 120.300 -0.572 0.000 2.644 215 Y HA 0.727 5.280 4.550 0.005 0.000 0.338 215 Y C -0.382 175.308 175.900 -0.349 0.000 1.119 215 Y CA -1.631 56.252 58.100 -0.362 0.000 1.060 215 Y CB 1.306 39.595 38.460 -0.286 0.000 1.294 215 Y HN 0.636 nan 8.280 nan 0.000 0.472 216 N N -0.515 118.166 118.700 -0.031 0.000 3.201 216 N HA 0.222 4.965 4.740 0.005 0.000 0.344 216 N C 0.103 175.580 175.510 -0.055 0.000 1.465 216 N CA -0.654 52.326 53.050 -0.116 0.000 0.731 216 N CB 0.594 39.004 38.487 -0.127 0.000 1.677 216 N HN 0.809 nan 8.380 nan 0.000 0.631 217 K N -1.622 118.659 120.400 -0.198 0.000 2.362 217 K HA -0.081 4.242 4.320 0.005 0.000 0.202 217 K C 1.291 177.778 176.600 -0.189 0.000 1.045 217 K CA 1.458 57.508 56.287 -0.394 0.000 0.936 217 K CB -0.542 31.449 32.500 -0.848 0.000 0.747 217 K HN 0.473 nan 8.250 nan 0.000 0.467 218 A N 2.014 124.855 122.820 0.035 0.000 2.121 218 A HA -0.061 4.261 4.320 0.005 0.000 0.218 218 A C 2.346 180.048 177.584 0.196 0.000 1.154 218 A CA 1.236 53.415 52.037 0.237 0.000 0.679 218 A CB -0.649 18.483 19.000 0.220 0.000 0.795 218 A HN 0.340 nan 8.150 nan 0.000 0.458 219 V N -2.338 117.606 119.914 0.050 0.000 2.720 219 V HA -0.189 3.933 4.120 0.005 0.000 0.256 219 V C 1.593 177.731 176.094 0.073 0.000 1.082 219 V CA 2.378 64.681 62.300 0.006 0.000 1.101 219 V CB -0.677 31.022 31.823 -0.207 0.000 0.693 219 V HN 0.366 nan 8.190 nan 0.000 0.479 220 D N -0.145 120.205 120.400 -0.084 0.000 2.149 220 D HA -0.084 4.559 4.640 0.005 0.000 0.201 220 D C 1.787 178.080 176.300 -0.011 0.000 0.972 220 D CA 1.648 55.466 54.000 -0.303 0.000 0.835 220 D CB -0.251 39.959 40.800 -0.984 0.000 0.966 220 D HN 0.736 nan 8.370 nan 0.000 0.476 221 W N 0.279 121.749 121.300 0.284 0.000 2.453 221 W HA -0.034 4.628 4.660 0.004 0.000 0.289 221 W C 2.338 179.061 176.519 0.339 0.000 1.215 221 W CA -0.393 57.163 57.345 0.352 0.000 1.297 221 W CB -0.364 29.278 29.460 0.302 0.000 1.113 221 W HN 0.039 nan 8.180 nan 0.000 0.551 222 W N 1.569 123.088 121.300 0.364 0.000 2.333 222 W HA -0.266 4.396 4.660 0.004 0.000 0.316 222 W C 2.073 178.757 176.519 0.274 0.000 1.215 222 W CA 2.684 60.180 57.345 0.253 0.000 1.278 222 W CB -0.987 28.557 29.460 0.139 0.000 1.154 222 W HN -0.089 nan 8.180 nan 0.000 0.486 223 A N 0.818 123.983 122.820 0.576 0.000 1.972 223 A HA -0.209 4.114 4.320 0.005 0.000 0.219 223 A C 1.985 179.881 177.584 0.520 0.000 1.169 223 A CA 1.748 54.135 52.037 0.583 0.000 0.635 223 A CB -1.096 18.237 19.000 0.555 0.000 0.810 223 A HN 0.374 nan 8.150 nan 0.000 0.446 224 L N 0.129 121.653 121.223 0.502 0.000 2.017 224 L HA -0.028 4.315 4.340 0.005 0.000 0.208 224 L C 2.404 179.463 176.870 0.315 0.000 1.073 224 L CA 2.355 57.471 54.840 0.460 0.000 0.745 224 L CB -1.135 41.283 42.059 0.598 0.000 0.894 224 L HN 0.296 nan 8.230 nan 0.000 0.432 225 G N -0.743 108.183 108.800 0.210 0.000 2.529 225 G HA2 -0.273 3.690 3.960 0.005 0.000 0.219 225 G HA3 -0.273 3.690 3.960 0.005 0.000 0.219 225 G C 1.529 176.426 174.900 -0.006 0.000 1.177 225 G CA 1.484 46.598 45.100 0.024 0.000 0.773 225 G HN 0.359 nan 8.290 nan 0.000 0.573 226 V N 0.808 120.689 119.914 -0.055 0.000 2.287 226 V HA -0.184 3.938 4.120 0.005 0.000 0.248 226 V C 2.712 178.869 176.094 0.105 0.000 1.053 226 V CA 1.817 64.050 62.300 -0.112 0.000 1.027 226 V CB -0.660 30.962 31.823 -0.334 0.000 0.646 226 V HN 0.352 nan 8.190 nan 0.000 0.447 227 L N -0.189 121.277 121.223 0.405 0.000 2.017 227 L HA -0.153 4.190 4.340 0.005 0.000 0.208 227 L C 2.210 179.246 176.870 0.277 0.000 1.073 227 L CA 1.921 57.041 54.840 0.466 0.000 0.745 227 L CB -0.430 41.888 42.059 0.432 0.000 0.894 227 L HN 0.215 nan 8.230 nan 0.000 0.432 228 I N -1.797 118.898 120.570 0.208 0.000 2.179 228 I HA -0.345 3.828 4.170 0.005 0.000 0.242 228 I C 2.394 178.519 176.117 0.013 0.000 1.088 228 I CA 1.657 63.013 61.300 0.094 0.000 1.357 228 I CB -0.562 37.425 38.000 -0.022 0.000 1.051 228 I HN 0.331 nan 8.210 nan 0.000 0.409 229 Y N 1.692 121.952 120.300 -0.065 0.000 2.128 229 Y HA -0.341 4.212 4.550 0.004 0.000 0.284 229 Y C 2.623 178.517 175.900 -0.010 0.000 1.154 229 Y CA 2.270 60.380 58.100 0.016 0.000 1.149 229 Y CB -0.321 38.125 38.460 -0.024 0.000 0.976 229 Y HN 0.208 nan 8.280 nan 0.000 0.505 230 E N -0.502 119.849 120.200 0.252 0.000 2.106 230 E HA -0.214 4.138 4.350 0.005 0.000 0.192 230 E C 2.165 178.757 176.600 -0.014 0.000 0.984 230 E CA 1.425 57.900 56.400 0.126 0.000 0.806 230 E CB -0.195 29.611 29.700 0.176 0.000 0.750 230 E HN 0.544 nan 8.360 nan 0.000 0.458 231 M N 0.278 119.893 119.600 0.024 0.000 2.080 231 M HA -0.180 4.303 4.480 0.005 0.000 0.260 231 M C 2.450 178.707 176.300 -0.072 0.000 1.068 231 M CA 1.817 57.089 55.300 -0.048 0.000 1.109 231 M CB -0.237 32.529 32.600 0.276 0.000 1.342 231 M HN 0.226 nan 8.290 nan 0.000 0.405 232 A N -0.436 122.355 122.820 -0.048 0.000 2.021 232 A HA 0.242 4.564 4.320 0.005 0.000 0.216 232 A C 2.245 179.932 177.584 0.171 0.000 1.163 232 A CA 1.346 53.350 52.037 -0.056 0.000 0.676 232 A CB -0.486 18.238 19.000 -0.459 0.000 0.818 232 A HN 0.477 nan 8.150 nan 0.000 0.453 233 A N -2.069 120.784 122.820 0.055 0.000 1.956 233 A HA 0.422 4.745 4.320 0.005 0.000 0.212 233 A C 1.951 179.401 177.584 -0.222 0.000 1.188 233 A CA 1.413 53.347 52.037 -0.171 0.000 0.675 233 A CB -0.534 17.933 19.000 -0.888 0.000 0.845 233 A HN 1.746 nan 8.150 nan 0.000 0.455 234 G N -2.447 106.224 108.800 -0.215 0.000 2.176 234 G HA2 -0.231 3.731 3.960 0.005 0.000 0.232 234 G HA3 -0.231 3.731 3.960 0.005 0.000 0.232 234 G C 0.071 174.974 174.900 0.006 0.000 0.986 234 G CA 0.601 45.626 45.100 -0.126 0.000 0.643 234 G HN 1.564 nan 8.290 nan 0.000 0.522 235 Y N -1.639 118.667 120.300 0.010 0.000 2.571 235 Y HA 0.810 5.363 4.550 0.005 0.000 0.341 235 Y C -2.866 173.116 175.900 0.136 0.000 1.076 235 Y CA -2.814 55.294 58.100 0.013 0.000 1.029 235 Y CB 1.002 39.407 38.460 -0.092 0.000 1.308 235 Y HN 0.072 nan 8.280 nan 0.000 0.461 236 P HA 0.190 nan 4.420 nan 0.000 0.276 236 P C -2.251 174.900 177.300 -0.250 0.000 1.244 236 P CA -1.784 61.308 63.100 -0.014 0.000 0.801 236 P CB 1.558 33.259 31.700 0.002 0.000 1.006 237 P HA -0.039 nan 4.420 nan 0.000 0.220 237 P C -0.231 176.388 177.300 -1.135 0.000 1.148 237 P CA 1.340 63.493 63.100 -1.577 0.000 0.803 237 P CB 0.006 30.399 31.700 -2.178 0.000 0.782 238 F N 0.089 119.939 119.950 -0.166 0.000 2.430 238 F HA 0.449 4.979 4.527 0.004 0.000 0.362 238 F C -0.141 175.690 175.800 0.050 0.000 1.103 238 F CA -1.215 56.759 58.000 -0.043 0.000 1.045 238 F CB 0.642 39.627 39.000 -0.026 0.000 1.276 238 F HN -0.243 nan 8.300 nan 0.000 0.444 239 F N 2.520 122.503 119.950 0.055 0.000 2.551 239 F HA 0.899 5.429 4.527 0.004 0.000 0.316 239 F C -0.824 174.985 175.800 0.015 0.000 1.089 239 F CA -0.654 57.370 58.000 0.038 0.000 0.915 239 F CB 1.400 40.420 39.000 0.034 0.000 1.186 239 F HN 0.561 nan 8.300 nan 0.000 0.456 240 A N 4.184 126.468 122.820 -0.892 0.000 2.610 240 A HA 0.379 4.701 4.320 0.005 0.000 0.291 240 A C -0.489 176.580 177.584 -0.858 0.000 1.086 240 A CA -0.624 51.054 52.037 -0.598 0.000 0.677 240 A CB 1.034 19.867 19.000 -0.279 0.000 1.278 240 A HN 0.680 nan 8.150 nan 0.000 0.414 241 D N -0.251 119.919 120.400 -0.383 0.000 2.194 241 D HA 0.039 4.681 4.640 0.005 0.000 0.204 241 D C 0.121 176.293 176.300 -0.214 0.000 0.964 241 D CA 1.537 55.395 54.000 -0.236 0.000 0.846 241 D CB 0.342 41.112 40.800 -0.050 0.000 0.962 241 D HN 0.443 nan 8.370 nan 0.000 0.490 242 Q N -0.848 118.822 119.800 -0.216 0.000 2.333 242 Q HA 0.247 4.589 4.340 0.005 0.000 0.267 242 Q C -1.890 173.937 176.000 -0.288 0.000 1.012 242 Q CA -1.827 53.859 55.803 -0.194 0.000 0.824 242 Q CB 2.628 31.288 28.738 -0.129 0.000 1.290 242 Q HN -0.203 nan 8.270 nan 0.000 0.449 243 P HA -0.226 nan 4.420 nan 0.000 0.216 243 P C 0.974 177.706 177.300 -0.946 0.000 1.154 243 P CA 1.130 63.864 63.100 -0.610 0.000 0.865 243 P CB 0.163 31.610 31.700 -0.421 0.000 0.789 244 I N -0.530 119.745 120.570 -0.492 0.000 2.145 244 I HA -0.372 3.801 4.170 0.005 0.000 0.244 244 I C 2.100 178.094 176.117 -0.205 0.000 1.075 244 I CA 1.866 63.017 61.300 -0.247 0.000 1.332 244 I CB -0.263 37.698 38.000 -0.065 0.000 1.033 244 I HN 0.010 nan 8.210 nan 0.000 0.410 245 Q N 0.099 119.774 119.800 -0.208 0.000 2.245 245 Q HA -0.099 4.244 4.340 0.005 0.000 0.201 245 Q C 2.236 178.140 176.000 -0.160 0.000 0.955 245 Q CA 1.365 57.083 55.803 -0.141 0.000 0.870 245 Q CB -0.140 28.529 28.738 -0.114 0.000 0.945 245 Q HN 0.559 nan 8.270 nan 0.000 0.461 246 I N 0.330 120.732 120.570 -0.279 0.000 2.163 246 I HA -0.317 3.856 4.170 0.005 0.000 0.243 246 I C 1.854 177.910 176.117 -0.101 0.000 1.085 246 I CA 1.371 62.543 61.300 -0.214 0.000 1.347 246 I CB -0.457 37.367 38.000 -0.294 0.000 1.044 246 I HN 0.153 nan 8.210 nan 0.000 0.408 247 Y N 1.149 121.400 120.300 -0.083 0.000 2.165 247 Y HA -0.238 4.315 4.550 0.005 0.000 0.286 247 Y C 2.559 178.380 175.900 -0.130 0.000 1.155 247 Y CA 0.995 59.025 58.100 -0.117 0.000 1.164 247 Y CB -1.219 37.180 38.460 -0.102 0.000 0.978 247 Y HN 0.239 nan 8.280 nan 0.000 0.513 248 E N 0.225 120.454 120.200 0.048 0.000 2.085 248 E HA -0.200 4.153 4.350 0.005 0.000 0.194 248 E C 2.131 178.713 176.600 -0.030 0.000 0.994 248 E CA 1.445 57.844 56.400 -0.001 0.000 0.801 248 E CB -0.128 29.569 29.700 -0.005 0.000 0.743 248 E HN 0.440 nan 8.360 nan 0.000 0.453 249 K N 0.340 120.727 120.400 -0.022 0.000 2.025 249 K HA -0.118 4.204 4.320 0.005 0.000 0.207 249 K C 2.214 178.691 176.600 -0.204 0.000 1.049 249 K CA 1.079 57.374 56.287 0.013 0.000 0.933 249 K CB -0.194 32.398 32.500 0.153 0.000 0.714 249 K HN 0.120 nan 8.250 nan 0.000 0.438 250 I N 1.287 121.594 120.570 -0.438 0.000 2.208 250 I HA -0.295 3.877 4.170 0.005 0.000 0.245 250 I C 2.416 178.241 176.117 -0.486 0.000 1.097 250 I CA 1.298 62.078 61.300 -0.867 0.000 1.363 250 I CB -0.530 37.169 38.000 -0.501 0.000 1.051 250 I HN 0.028 nan 8.210 nan 0.000 0.413 251 V N -1.336 118.412 119.914 -0.276 0.000 2.453 251 V HA -0.183 3.940 4.120 0.005 0.000 0.247 251 V C 2.544 178.569 176.094 -0.116 0.000 1.048 251 V CA 1.791 63.971 62.300 -0.200 0.000 1.049 251 V CB -1.310 30.423 31.823 -0.150 0.000 0.672 251 V HN 0.538 nan 8.190 nan 0.000 0.457 252 S N 1.171 116.827 115.700 -0.074 0.000 2.399 252 S HA 0.075 4.547 4.470 0.005 0.000 0.231 252 S C 2.037 176.654 174.600 0.028 0.000 1.022 252 S CA 1.439 59.630 58.200 -0.015 0.000 0.983 252 S CB -0.937 62.267 63.200 0.007 0.000 0.803 252 S HN 1.962 nan 8.310 nan 0.000 0.480 253 G N 1.323 110.140 108.800 0.028 0.000 2.155 253 G HA2 -0.283 3.679 3.960 0.005 0.000 0.257 253 G HA3 -0.283 3.679 3.960 0.005 0.000 0.257 253 G C -0.058 174.992 174.900 0.250 0.000 0.983 253 G CA 0.321 45.530 45.100 0.181 0.000 0.676 253 G HN 0.602 nan 8.290 nan 0.000 0.528 254 K N 0.479 120.990 120.400 0.185 0.000 2.382 254 K HA 0.388 4.711 4.320 0.005 0.000 0.286 254 K C -0.021 176.635 176.600 0.094 0.000 1.062 254 K CA 0.006 56.358 56.287 0.108 0.000 1.000 254 K CB 1.440 33.979 32.500 0.065 0.000 0.954 254 K HN 0.106 nan 8.250 nan 0.000 0.470 255 V N 4.567 124.430 119.914 -0.085 0.000 2.540 255 V HA 0.348 4.471 4.120 0.005 0.000 0.302 255 V C -0.030 175.736 176.094 -0.545 0.000 1.035 255 V CA -0.944 61.110 62.300 -0.409 0.000 0.873 255 V CB 1.766 33.219 31.823 -0.618 0.000 0.992 255 V HN 0.684 nan 8.190 nan 0.000 0.428 256 R N 3.164 123.367 120.500 -0.496 0.000 2.532 256 R HA 0.668 5.011 4.340 0.005 0.000 0.295 256 R C -1.473 174.541 176.300 -0.477 0.000 0.968 256 R CA -0.410 55.443 56.100 -0.411 0.000 0.916 256 R CB 1.692 31.881 30.300 -0.184 0.000 1.124 256 R HN 0.523 nan 8.270 nan 0.000 0.463 257 F N 2.134 121.984 119.950 -0.167 0.000 2.443 257 F HA 0.393 4.922 4.527 0.004 0.000 0.335 257 F C -1.624 173.790 175.800 -0.644 0.000 1.104 257 F CA -2.747 54.962 58.000 -0.485 0.000 1.013 257 F CB 0.854 39.646 39.000 -0.348 0.000 1.136 257 F HN 0.276 nan 8.300 nan 0.000 0.470 258 P HA 0.023 nan 4.420 nan 0.000 0.266 258 P C 0.572 177.528 177.300 -0.573 0.000 1.193 258 P CA 0.125 62.751 63.100 -0.789 0.000 0.770 258 P CB 0.592 31.523 31.700 -1.282 0.000 0.836 259 S N 1.006 116.528 115.700 -0.298 0.000 2.474 259 S HA -0.205 4.268 4.470 0.005 0.000 0.235 259 S C 1.508 176.087 174.600 -0.035 0.000 0.997 259 S CA 1.231 59.361 58.200 -0.117 0.000 0.949 259 S CB -1.201 61.975 63.200 -0.039 0.000 0.766 259 S HN 0.702 nan 8.310 nan 0.000 0.517 260 H N -0.435 118.654 119.070 0.031 0.000 2.529 260 H HA 0.324 4.882 4.556 0.005 0.000 0.277 260 H C 0.077 175.524 175.328 0.199 0.000 0.999 260 H CA -0.440 55.664 56.048 0.093 0.000 1.256 260 H CB -0.801 29.012 29.762 0.085 0.000 1.402 260 H HN 0.274 nan 8.280 nan 0.000 0.566 261 F N 3.059 122.908 119.950 -0.168 0.000 2.608 261 F HA 0.056 4.586 4.527 0.005 0.000 0.380 261 F C 1.169 176.912 175.800 -0.094 0.000 1.083 261 F CA -0.317 57.603 58.000 -0.133 0.000 1.266 261 F CB 0.085 38.909 39.000 -0.293 0.000 1.076 261 F HN 0.335 nan 8.300 nan 0.000 0.574 262 S N 1.201 116.943 115.700 0.070 0.000 2.584 262 S HA 0.109 4.582 4.470 0.005 0.000 0.270 262 S C 1.330 175.914 174.600 -0.028 0.000 1.346 262 S CA -0.206 58.020 58.200 0.043 0.000 1.018 262 S CB 0.992 64.248 63.200 0.093 0.000 0.899 262 S HN 0.712 nan 8.310 nan 0.000 0.542 263 S N 0.847 116.539 115.700 -0.012 0.000 2.382 263 S HA -0.187 4.285 4.470 0.005 0.000 0.228 263 S C 1.130 175.705 174.600 -0.042 0.000 1.027 263 S CA 1.422 59.597 58.200 -0.043 0.000 0.991 263 S CB -0.886 62.307 63.200 -0.011 0.000 0.823 263 S HN 0.766 nan 8.310 nan 0.000 0.469 264 D N 1.478 121.901 120.400 0.038 0.000 2.097 264 D HA -0.031 4.611 4.640 0.005 0.000 0.195 264 D C 1.925 178.212 176.300 -0.023 0.000 0.989 264 D CA 1.055 55.142 54.000 0.145 0.000 0.827 264 D CB -0.651 40.320 40.800 0.285 0.000 0.966 264 D HN 0.360 nan 8.370 nan 0.000 0.456 265 L N 1.619 122.658 121.223 -0.306 0.000 1.971 265 L HA -0.212 4.130 4.340 0.005 0.000 0.215 265 L C 1.943 178.415 176.870 -0.663 0.000 1.072 265 L CA 1.933 56.240 54.840 -0.888 0.000 0.758 265 L CB -0.543 40.933 42.059 -0.971 0.000 0.889 265 L HN -0.094 nan 8.230 nan 0.000 0.433 266 K N -0.703 119.357 120.400 -0.566 0.000 2.074 266 K HA -0.273 4.050 4.320 0.005 0.000 0.209 266 K C 1.915 178.204 176.600 -0.517 0.000 1.048 266 K CA 1.976 57.762 56.287 -0.834 0.000 0.926 266 K CB -0.465 31.563 32.500 -0.787 0.000 0.713 266 K HN 0.519 nan 8.250 nan 0.000 0.444 267 D N 0.925 121.164 120.400 -0.269 0.000 2.117 267 D HA -0.130 4.513 4.640 0.005 0.000 0.198 267 D C 1.873 178.063 176.300 -0.183 0.000 0.982 267 D CA 0.552 54.488 54.000 -0.105 0.000 0.828 267 D CB 0.068 40.928 40.800 0.101 0.000 0.967 267 D HN 0.033 nan 8.370 nan 0.000 0.464 268 L N 0.246 121.241 121.223 -0.381 0.000 1.989 268 L HA -0.165 4.178 4.340 0.005 0.000 0.211 268 L C 2.239 178.871 176.870 -0.395 0.000 1.071 268 L CA 1.354 55.803 54.840 -0.651 0.000 0.749 268 L CB -0.412 41.184 42.059 -0.773 0.000 0.890 268 L HN 0.259 nan 8.230 nan 0.000 0.431 269 L N -0.754 120.268 121.223 -0.336 0.000 2.141 269 L HA -0.201 4.142 4.340 0.005 0.000 0.209 269 L C 2.686 179.531 176.870 -0.042 0.000 1.094 269 L CA 0.800 55.557 54.840 -0.138 0.000 0.763 269 L CB -0.440 41.647 42.059 0.046 0.000 0.908 269 L HN 0.248 nan 8.230 nan 0.000 0.437 270 R N 0.484 120.955 120.500 -0.049 0.000 2.120 270 R HA -0.145 4.197 4.340 0.005 0.000 0.234 270 R C 1.827 178.043 176.300 -0.140 0.000 1.123 270 R CA 1.723 57.820 56.100 -0.005 0.000 0.975 270 R CB -0.119 30.177 30.300 -0.008 0.000 0.866 270 R HN 0.434 nan 8.270 nan 0.000 0.446 271 N N -0.943 117.565 118.700 -0.320 0.000 2.416 271 N HA 0.018 4.760 4.740 0.005 0.000 0.177 271 N C 1.161 176.489 175.510 -0.304 0.000 1.036 271 N CA 0.441 53.162 53.050 -0.547 0.000 0.901 271 N CB 0.243 37.840 38.487 -1.485 0.000 0.976 271 N HN 0.120 nan 8.380 nan 0.000 0.444 272 L N 0.126 121.250 121.223 -0.165 0.000 2.102 272 L HA 0.067 4.410 4.340 0.005 0.000 0.202 272 L C 0.757 177.576 176.870 -0.085 0.000 1.076 272 L CA 0.655 55.492 54.840 -0.005 0.000 0.761 272 L CB -0.148 41.933 42.059 0.038 0.000 0.921 272 L HN 0.140 nan 8.230 nan 0.000 0.444 273 L N 1.274 122.330 121.223 -0.278 0.000 2.821 273 L HA 0.084 4.427 4.340 0.005 0.000 0.239 273 L C 0.060 176.843 176.870 -0.144 0.000 1.391 273 L CA -0.263 54.183 54.840 -0.657 0.000 1.231 273 L CB -0.492 41.221 42.059 -0.576 0.000 1.598 273 L HN 0.193 nan 8.230 nan 0.000 0.428 274 Q N -0.174 119.720 119.800 0.157 0.000 2.340 274 Q HA 0.180 4.523 4.340 0.005 0.000 0.259 274 Q C 0.535 176.801 176.000 0.443 0.000 0.964 274 Q CA -0.108 55.845 55.803 0.250 0.000 0.900 274 Q CB 1.876 30.690 28.738 0.126 0.000 1.228 274 Q HN 0.163 nan 8.270 nan 0.000 0.449 275 V N 2.683 122.812 119.914 0.358 0.000 2.626 275 V HA -0.086 4.037 4.120 0.005 0.000 0.252 275 V C 0.517 176.668 176.094 0.095 0.000 1.067 275 V CA 1.513 63.930 62.300 0.195 0.000 1.081 275 V CB -0.271 31.609 31.823 0.095 0.000 0.686 275 V HN 0.772 nan 8.190 nan 0.000 0.468 276 D N 0.086 120.552 120.400 0.109 0.000 2.339 276 D HA 0.156 4.798 4.640 0.005 0.000 0.241 276 D C 1.020 177.374 176.300 0.090 0.000 1.183 276 D CA 0.077 54.122 54.000 0.075 0.000 0.859 276 D CB 1.188 42.028 40.800 0.067 0.000 1.067 276 D HN 0.138 nan 8.370 nan 0.000 0.484 277 L N 2.718 123.983 121.223 0.070 0.000 2.265 277 L HA -0.150 4.193 4.340 0.005 0.000 0.215 277 L C 2.340 179.261 176.870 0.084 0.000 1.117 277 L CA 1.370 56.258 54.840 0.081 0.000 0.782 277 L CB -0.475 41.615 42.059 0.052 0.000 0.914 277 L HN 0.505 nan 8.230 nan 0.000 0.441 278 T N -4.161 110.435 114.554 0.070 0.000 3.118 278 T HA -0.073 4.280 4.350 0.005 0.000 0.260 278 T C 1.631 176.383 174.700 0.087 0.000 1.139 278 T CA 0.667 62.807 62.100 0.068 0.000 1.085 278 T CB 0.090 68.989 68.868 0.051 0.000 0.934 278 T HN 0.276 nan 8.240 nan 0.000 0.518 279 K N -0.220 120.241 120.400 0.102 0.000 2.435 279 K HA 0.274 4.597 4.320 0.005 0.000 0.199 279 K C 0.920 177.608 176.600 0.146 0.000 1.153 279 K CA -0.434 55.922 56.287 0.115 0.000 0.974 279 K CB 0.576 33.124 32.500 0.081 0.000 0.997 279 K HN 0.121 nan 8.250 nan 0.000 0.547 280 R N 1.828 122.423 120.500 0.159 0.000 2.446 280 R HA 0.001 4.344 4.340 0.005 0.000 0.314 280 R C -0.719 175.745 176.300 0.273 0.000 1.003 280 R CA -0.218 55.998 56.100 0.193 0.000 1.018 280 R CB 0.081 30.527 30.300 0.243 0.000 0.945 280 R HN -0.196 nan 8.270 nan 0.000 0.419 281 F N 3.049 123.013 119.950 0.023 0.000 2.629 281 F HA 0.037 4.567 4.527 0.005 0.000 0.369 281 F C 1.831 177.480 175.800 -0.252 0.000 1.125 281 F CA 1.441 59.391 58.000 -0.082 0.000 1.330 281 F CB 0.437 39.391 39.000 -0.077 0.000 1.071 281 F HN 0.891 nan 8.300 nan 0.000 0.595 282 G N 2.591 111.198 108.800 -0.321 0.000 2.299 282 G HA2 -0.379 3.584 3.960 0.005 0.000 0.237 282 G HA3 -0.379 3.584 3.960 0.005 0.000 0.237 282 G C 1.063 175.862 174.900 -0.168 0.000 1.027 282 G CA 0.426 45.055 45.100 -0.785 0.000 0.619 282 G HN 0.615 nan 8.290 nan 0.000 0.513 283 N N 0.314 119.029 118.700 0.026 0.000 2.236 283 N HA 0.377 5.119 4.740 0.005 0.000 0.196 283 N C 1.149 176.694 175.510 0.058 0.000 1.114 283 N CA 0.064 53.175 53.050 0.101 0.000 0.859 283 N CB -0.013 38.567 38.487 0.154 0.000 0.982 283 N HN 0.583 nan 8.380 nan 0.000 0.493 284 L N 0.021 121.258 121.223 0.024 0.000 2.657 284 L HA 0.279 4.622 4.340 0.005 0.000 0.240 284 L C 1.728 178.590 176.870 -0.014 0.000 1.151 284 L CA -0.601 54.251 54.840 0.020 0.000 0.831 284 L CB 0.294 42.373 42.059 0.032 0.000 1.539 284 L HN 0.018 nan 8.230 nan 0.000 0.511 285 K N -0.648 119.743 120.400 -0.016 0.000 2.217 285 K HA -0.077 4.246 4.320 0.005 0.000 0.202 285 K C 0.950 177.521 176.600 -0.049 0.000 1.051 285 K CA 1.703 57.977 56.287 -0.023 0.000 0.952 285 K CB -0.347 32.145 32.500 -0.013 0.000 0.736 285 K HN 0.489 nan 8.250 nan 0.000 0.453 286 N N 0.536 119.187 118.700 -0.082 0.000 2.383 286 N HA 0.122 4.865 4.740 0.005 0.000 0.192 286 N C 0.562 175.984 175.510 -0.147 0.000 1.141 286 N CA 0.082 53.064 53.050 -0.113 0.000 0.851 286 N CB 0.518 38.924 38.487 -0.135 0.000 0.976 286 N HN 0.486 nan 8.380 nan 0.000 0.465 287 G N 0.880 109.602 108.800 -0.130 0.000 2.611 287 G HA2 -0.391 3.571 3.960 0.005 0.000 0.301 287 G HA3 -0.391 3.571 3.960 0.005 0.000 0.301 287 G C 0.792 175.535 174.900 -0.262 0.000 1.233 287 G CA 0.275 45.297 45.100 -0.129 0.000 0.993 287 G HN 0.192 nan 8.290 nan 0.000 0.553 288 V N 1.449 121.218 119.914 -0.240 0.000 3.041 288 V HA -0.006 4.116 4.120 0.005 0.000 0.260 288 V C 2.365 178.228 176.094 -0.386 0.000 1.105 288 V CA 2.672 64.745 62.300 -0.377 0.000 1.125 288 V CB -0.755 30.971 31.823 -0.163 0.000 0.730 288 V HN 0.624 nan 8.190 nan 0.000 0.479 289 N N 0.266 118.783 118.700 -0.304 0.000 2.381 289 N HA -0.133 4.610 4.740 0.005 0.000 0.182 289 N C 1.325 176.658 175.510 -0.295 0.000 1.025 289 N CA 1.303 54.181 53.050 -0.286 0.000 0.888 289 N CB -0.134 38.230 38.487 -0.206 0.000 0.965 289 N HN 0.463 nan 8.380 nan 0.000 0.438 290 D N 0.375 120.534 120.400 -0.403 0.000 2.219 290 D HA -0.050 4.593 4.640 0.005 0.000 0.205 290 D C 1.679 177.683 176.300 -0.492 0.000 0.970 290 D CA 0.766 54.391 54.000 -0.625 0.000 0.851 290 D CB 0.097 40.269 40.800 -1.045 0.000 0.943 290 D HN 0.362 nan 8.370 nan 0.000 0.488 291 I N 0.395 120.782 120.570 -0.304 0.000 2.429 291 I HA -0.126 4.047 4.170 0.005 0.000 0.247 291 I C 2.148 178.339 176.117 0.124 0.000 1.099 291 I CA 0.702 62.014 61.300 0.020 0.000 1.422 291 I CB 0.104 38.047 38.000 -0.095 0.000 1.112 291 I HN -0.202 nan 8.210 nan 0.000 0.430 292 K N 0.703 120.972 120.400 -0.219 0.000 2.211 292 K HA -0.062 4.261 4.320 0.005 0.000 0.203 292 K C 1.282 177.961 176.600 0.131 0.000 1.050 292 K CA 1.038 57.124 56.287 -0.334 0.000 0.945 292 K CB -0.092 31.791 32.500 -1.028 0.000 0.732 292 K HN 0.237 nan 8.250 nan 0.000 0.451 293 N N -0.044 118.698 118.700 0.071 0.000 2.280 293 N HA -0.070 4.672 4.740 0.005 0.000 0.192 293 N C 0.000 175.631 175.510 0.201 0.000 1.109 293 N CA 0.188 53.311 53.050 0.121 0.000 0.855 293 N CB 0.012 38.501 38.487 0.004 0.000 0.974 293 N HN 0.237 nan 8.380 nan 0.000 0.482 294 H N 1.865 121.082 119.070 0.246 0.000 2.871 294 H HA 0.028 4.587 4.556 0.004 0.000 0.355 294 H C 0.802 176.317 175.328 0.313 0.000 1.092 294 H CA 0.844 57.078 56.048 0.310 0.000 1.420 294 H CB 1.105 31.134 29.762 0.444 0.000 1.400 294 H HN -0.052 nan 8.280 nan 0.000 0.604 295 K N 2.976 123.278 120.400 -0.163 0.000 2.160 295 K HA -0.223 4.100 4.320 0.005 0.000 0.206 295 K C 1.885 178.623 176.600 0.230 0.000 1.047 295 K CA 1.704 57.999 56.287 0.014 0.000 0.930 295 K CB -0.109 32.322 32.500 -0.115 0.000 0.720 295 K HN 0.606 nan 8.250 nan 0.000 0.450 296 W N 0.038 121.498 121.300 0.268 0.000 2.421 296 W HA -0.096 4.567 4.660 0.004 0.000 0.270 296 W C 0.674 177.095 176.519 -0.162 0.000 1.233 296 W CA 1.033 58.366 57.345 -0.020 0.000 1.226 296 W CB 0.057 29.406 29.460 -0.185 0.000 1.121 296 W HN -0.062 nan 8.180 nan 0.000 0.579 297 F N -0.257 119.861 119.950 0.280 0.000 2.641 297 F HA 0.299 4.830 4.527 0.006 0.000 0.302 297 F C 2.005 177.837 175.800 0.054 0.000 1.098 297 F CA 0.398 58.471 58.000 0.122 0.000 1.318 297 F CB -0.909 38.358 39.000 0.446 0.000 1.035 297 F HN -0.080 nan 8.300 nan 0.000 0.551 298 A N -0.222 122.696 122.820 0.164 0.000 2.067 298 A HA -0.157 4.166 4.320 0.005 0.000 0.219 298 A C 2.197 179.799 177.584 0.030 0.000 1.158 298 A CA 2.044 54.148 52.037 0.111 0.000 0.661 298 A CB -1.040 17.997 19.000 0.063 0.000 0.801 298 A HN 0.341 nan 8.150 nan 0.000 0.452 299 T N -3.618 110.907 114.554 -0.048 0.000 3.107 299 T HA 0.157 4.510 4.350 0.005 0.000 0.249 299 T C 0.432 175.052 174.700 -0.135 0.000 1.096 299 T CA 0.477 62.522 62.100 -0.091 0.000 1.012 299 T CB -0.430 68.361 68.868 -0.129 0.000 0.977 299 T HN 0.134 nan 8.240 nan 0.000 0.527 300 T N 3.288 117.741 114.554 -0.169 0.000 2.749 300 T HA 0.255 4.608 4.350 0.005 0.000 0.295 300 T C -0.561 173.897 174.700 -0.404 0.000 0.936 300 T CA -0.425 61.441 62.100 -0.389 0.000 1.060 300 T CB 1.037 69.478 68.868 -0.712 0.000 0.904 300 T HN 0.187 nan 8.240 nan 0.000 0.500 301 D N 2.486 122.704 120.400 -0.302 0.000 2.479 301 D HA 0.152 4.794 4.640 0.005 0.000 0.218 301 D C 0.380 176.592 176.300 -0.148 0.000 1.131 301 D CA -0.748 53.165 54.000 -0.145 0.000 0.916 301 D CB 0.272 41.038 40.800 -0.058 0.000 1.022 301 D HN 0.592 nan 8.370 nan 0.000 0.515 302 W N 3.101 124.415 121.300 0.023 0.000 2.338 302 W HA -0.145 4.517 4.660 0.004 0.000 0.304 302 W C 2.183 178.739 176.519 0.060 0.000 1.212 302 W CA 0.310 57.669 57.345 0.023 0.000 1.264 302 W CB -0.239 29.211 29.460 -0.017 0.000 1.142 302 W HN 0.433 nan 8.180 nan 0.000 0.512 303 I N -0.041 120.663 120.570 0.223 0.000 2.179 303 I HA -0.293 3.880 4.170 0.005 0.000 0.242 303 I C 2.574 178.788 176.117 0.162 0.000 1.088 303 I CA 1.378 62.774 61.300 0.160 0.000 1.357 303 I CB -1.072 36.981 38.000 0.089 0.000 1.051 303 I HN -0.022 nan 8.210 nan 0.000 0.409 304 A N 1.178 124.061 122.820 0.105 0.000 1.933 304 A HA -0.155 4.168 4.320 0.005 0.000 0.218 304 A C 2.247 179.906 177.584 0.124 0.000 1.175 304 A CA 1.212 53.298 52.037 0.082 0.000 0.628 304 A CB -0.519 18.509 19.000 0.048 0.000 0.814 304 A HN 0.282 nan 8.150 nan 0.000 0.444 305 I N -1.370 119.287 120.570 0.145 0.000 2.127 305 I HA -0.251 3.921 4.170 0.005 0.000 0.241 305 I C 2.412 178.738 176.117 0.348 0.000 1.075 305 I CA 1.819 63.255 61.300 0.227 0.000 1.334 305 I CB -1.628 36.415 38.000 0.072 0.000 1.040 305 I HN 0.577 nan 8.210 nan 0.000 0.405 306 Y N 2.203 122.626 120.300 0.206 0.000 2.114 306 Y HA -0.284 4.267 4.550 0.003 0.000 0.282 306 Y C 2.563 178.380 175.900 -0.138 0.000 1.165 306 Y CA 1.936 60.070 58.100 0.057 0.000 1.148 306 Y CB -0.468 37.954 38.460 -0.062 0.000 0.972 306 Y HN 0.296 nan 8.280 nan 0.000 0.504 307 Q N 0.230 119.915 119.800 -0.192 0.000 2.482 307 Q HA 0.023 4.366 4.340 0.005 0.000 0.209 307 Q C 0.010 175.832 176.000 -0.296 0.000 0.961 307 Q CA 0.466 56.094 55.803 -0.291 0.000 0.945 307 Q CB 0.056 28.749 28.738 -0.074 0.000 1.012 307 Q HN 0.439 nan 8.270 nan 0.000 0.515 308 R N 0.126 120.456 120.500 -0.283 0.000 3.422 308 R HA -0.178 4.165 4.340 0.005 0.000 0.267 308 R C 0.446 176.667 176.300 -0.132 0.000 1.074 308 R CA 0.273 56.088 56.100 -0.475 0.000 0.718 308 R CB -0.818 28.939 30.300 -0.905 0.000 1.157 308 R HN 0.038 nan 8.270 nan 0.000 0.440 309 K N 0.006 120.417 120.400 0.018 0.000 2.314 309 K HA 0.124 4.447 4.320 0.005 0.000 0.198 309 K C 0.784 177.444 176.600 0.100 0.000 1.045 309 K CA 0.547 56.855 56.287 0.035 0.000 0.988 309 K CB 0.510 33.021 32.500 0.018 0.000 0.783 309 K HN 0.091 nan 8.250 nan 0.000 0.484 310 V N 2.853 122.895 119.914 0.213 0.000 2.572 310 V HA 0.003 4.126 4.120 0.005 0.000 0.291 310 V C 0.715 176.905 176.094 0.160 0.000 1.039 310 V CA -0.458 61.954 62.300 0.186 0.000 1.055 310 V CB 0.839 32.803 31.823 0.236 0.000 0.969 310 V HN 0.200 nan 8.190 nan 0.000 0.482 311 E N 3.485 123.665 120.200 -0.034 0.000 2.351 311 E HA 0.326 4.678 4.350 0.005 0.000 0.266 311 E C 0.199 176.535 176.600 -0.442 0.000 1.031 311 E CA -0.418 55.893 56.400 -0.148 0.000 0.911 311 E CB 0.820 30.423 29.700 -0.160 0.000 0.986 311 E HN 0.844 nan 8.360 nan 0.000 0.446 312 A N 6.187 128.693 122.820 -0.524 0.000 2.462 312 A HA 0.176 4.498 4.320 0.005 0.000 0.243 312 A C -1.502 175.576 177.584 -0.842 0.000 1.076 312 A CA -1.033 50.363 52.037 -1.069 0.000 0.773 312 A CB 0.216 18.846 19.000 -0.616 0.000 1.010 312 A HN 0.639 nan 8.150 nan 0.000 0.493 313 P HA 0.074 nan 4.420 nan 0.000 0.245 313 P C -0.361 176.616 177.300 -0.538 0.000 1.206 313 P CA 0.747 63.384 63.100 -0.773 0.000 0.781 313 P CB 0.037 31.128 31.700 -1.015 0.000 0.994 314 F N 0.737 120.329 119.950 -0.596 0.000 2.671 314 F HA 0.493 5.023 4.527 0.005 0.000 0.332 314 F C -1.474 174.195 175.800 -0.218 0.000 1.189 314 F CA -1.710 56.084 58.000 -0.343 0.000 0.988 314 F CB 0.824 39.664 39.000 -0.266 0.000 1.258 314 F HN -0.404 nan 8.300 nan 0.000 0.471 315 I N 8.270 128.379 120.570 -0.768 0.000 2.321 315 I HA 0.442 4.615 4.170 0.005 0.000 0.291 315 I C -2.121 173.449 176.117 -0.912 0.000 0.998 315 I CA -2.133 58.751 61.300 -0.694 0.000 1.227 315 I CB 1.345 39.157 38.000 -0.314 0.000 1.368 315 I HN 0.442 nan 8.210 nan 0.000 0.466 316 P HA 0.146 nan 4.420 nan 0.000 0.271 316 P C -0.859 176.389 177.300 -0.086 0.000 1.218 316 P CA -0.587 62.243 63.100 -0.449 0.000 0.780 316 P CB 0.509 32.090 31.700 -0.198 0.000 0.901 317 K N 2.291 122.723 120.400 0.054 0.000 2.350 317 K HA 0.395 4.718 4.320 0.005 0.000 0.279 317 K C -0.562 176.166 176.600 0.212 0.000 1.027 317 K CA 0.136 56.493 56.287 0.117 0.000 0.969 317 K CB -0.282 32.280 32.500 0.103 0.000 0.954 317 K HN 0.467 nan 8.250 nan 0.000 0.474 318 F N 0.917 120.880 119.950 0.020 0.000 2.557 318 F HA 0.470 5.000 4.527 0.005 0.000 0.316 318 F C -0.865 174.959 175.800 0.041 0.000 1.141 318 F CA -1.079 56.946 58.000 0.041 0.000 0.922 318 F CB 1.443 40.461 39.000 0.030 0.000 1.194 318 F HN 0.178 nan 8.300 nan 0.000 0.443 319 K N 4.750 125.080 120.400 -0.116 0.000 2.363 319 K HA 0.552 4.874 4.320 0.005 0.000 0.240 319 K C 0.506 177.084 176.600 -0.037 0.000 1.169 319 K CA 0.403 56.572 56.287 -0.197 0.000 1.131 319 K CB 0.516 32.975 32.500 -0.069 0.000 1.771 319 K HN 1.137 nan 8.250 nan 0.000 0.380 320 G N 2.480 111.282 108.800 0.003 0.000 2.806 320 G HA2 -0.221 3.742 3.960 0.005 0.000 0.236 320 G HA3 -0.221 3.742 3.960 0.005 0.000 0.236 320 G C -2.346 172.742 174.900 0.313 0.000 1.387 320 G CA -1.137 44.145 45.100 0.305 0.000 0.884 320 G HN 0.342 nan 8.290 nan 0.000 0.560 321 P HA 0.313 nan 4.420 nan 0.000 0.262 321 P C 0.988 178.201 177.300 -0.144 0.000 1.182 321 P CA 1.839 65.036 63.100 0.162 0.000 0.761 321 P CB 0.341 32.209 31.700 0.281 0.000 0.795 322 G N 2.104 110.707 108.800 -0.329 0.000 2.143 322 G HA2 -0.255 3.708 3.960 0.005 0.000 0.248 322 G HA3 -0.255 3.708 3.960 0.005 0.000 0.248 322 G C -0.017 174.782 174.900 -0.169 0.000 0.991 322 G CA 0.211 44.892 45.100 -0.697 0.000 0.689 322 G HN 0.689 nan 8.290 nan 0.000 0.522 323 D N 0.294 120.753 120.400 0.099 0.000 2.390 323 D HA 0.479 5.122 4.640 0.005 0.000 0.249 323 D C 1.669 178.153 176.300 0.307 0.000 1.144 323 D CA 0.993 55.101 54.000 0.179 0.000 0.880 323 D CB 0.627 41.558 40.800 0.219 0.000 1.182 323 D HN 0.294 nan 8.370 nan 0.000 0.451 324 T N -0.758 113.947 114.554 0.252 0.000 3.132 324 T HA 0.052 4.405 4.350 0.005 0.000 0.274 324 T C 1.659 176.573 174.700 0.356 0.000 1.011 324 T CA 0.180 62.500 62.100 0.368 0.000 0.899 324 T CB -0.228 68.768 68.868 0.213 0.000 1.089 324 T HN 0.293 nan 8.240 nan 0.000 0.543 325 S N 2.564 118.417 115.700 0.255 0.000 2.420 325 S HA -0.177 4.296 4.470 0.005 0.000 0.237 325 S C 1.607 176.319 174.600 0.186 0.000 1.023 325 S CA 0.872 59.186 58.200 0.190 0.000 0.991 325 S CB -0.725 62.561 63.200 0.144 0.000 0.792 325 S HN 0.562 nan 8.310 nan 0.000 0.488 326 N N 0.439 119.273 118.700 0.222 0.000 2.398 326 N HA 0.231 4.974 4.740 0.005 0.000 0.188 326 N C -0.844 174.586 175.510 -0.134 0.000 1.122 326 N CA 0.316 53.408 53.050 0.069 0.000 0.866 326 N CB -0.018 38.520 38.487 0.086 0.000 0.970 326 N HN 0.435 nan 8.380 nan 0.000 0.462 327 F N 0.835 120.876 119.950 0.152 0.000 2.480 327 F HA 0.274 4.804 4.527 0.004 0.000 0.329 327 F C 0.821 176.676 175.800 0.093 0.000 1.091 327 F CA -1.115 56.979 58.000 0.157 0.000 0.972 327 F CB 1.186 40.319 39.000 0.221 0.000 1.150 327 F HN -0.248 nan 8.300 nan 0.000 0.467 328 D N 1.229 121.768 120.400 0.231 0.000 2.363 328 D HA 0.085 4.728 4.640 0.005 0.000 0.240 328 D C -0.644 175.575 176.300 -0.135 0.000 1.236 328 D CA 0.207 54.201 54.000 -0.010 0.000 0.927 328 D CB 0.638 41.362 40.800 -0.127 0.000 1.150 328 D HN 0.370 nan 8.370 nan 0.000 0.458 329 D N -0.050 120.178 120.400 -0.286 0.000 2.175 329 D HA 0.345 4.987 4.640 0.005 0.000 0.248 329 D C -0.515 175.490 176.300 -0.491 0.000 1.047 329 D CA -0.045 53.821 54.000 -0.222 0.000 0.883 329 D CB 0.862 41.610 40.800 -0.087 0.000 1.180 329 D HN 0.245 nan 8.370 nan 0.000 0.438 330 Y N -0.232 120.100 120.300 0.053 0.000 2.553 330 Y HA 0.190 4.743 4.550 0.005 0.000 0.347 330 Y C 0.498 176.415 175.900 0.028 0.000 1.019 330 Y CA -1.078 57.045 58.100 0.038 0.000 1.032 330 Y CB 1.381 39.859 38.460 0.031 0.000 1.284 330 Y HN 0.110 nan 8.280 nan 0.000 0.466 331 E N 2.295 122.605 120.200 0.183 0.000 2.417 331 E HA 0.007 4.360 4.350 0.005 0.000 0.261 331 E C -0.805 175.852 176.600 0.095 0.000 1.000 331 E CA -0.080 56.384 56.400 0.106 0.000 0.919 331 E CB 0.447 30.196 29.700 0.081 0.000 0.955 331 E HN 0.322 nan 8.360 nan 0.000 0.455 332 E N 3.790 124.033 120.200 0.072 0.000 2.257 332 E HA 0.079 4.432 4.350 0.005 0.000 0.278 332 E C -0.296 176.329 176.600 0.041 0.000 1.049 332 E CA 0.194 56.627 56.400 0.056 0.000 0.876 332 E CB 0.646 30.376 29.700 0.050 0.000 1.035 332 E HN 0.436 nan 8.360 nan 0.000 0.419 333 E N 1.737 121.956 120.200 0.032 0.000 2.249 333 E HA 0.236 4.589 4.350 0.005 0.000 0.263 333 E C -0.300 176.313 176.600 0.022 0.000 0.950 333 E CA -0.890 55.524 56.400 0.023 0.000 0.827 333 E CB 1.400 31.109 29.700 0.015 0.000 1.220 333 E HN 0.391 nan 8.360 nan 0.000 0.411 334 E N 1.365 121.577 120.200 0.021 0.000 2.343 334 E HA 0.224 4.576 4.350 0.005 0.000 0.269 334 E C -0.326 176.288 176.600 0.024 0.000 1.047 334 E CA -0.646 55.769 56.400 0.025 0.000 0.874 334 E CB 0.665 30.380 29.700 0.024 0.000 1.033 334 E HN 0.241 nan 8.360 nan 0.000 0.409 335 I N 2.721 123.312 120.570 0.035 0.000 2.308 335 I HA 0.143 4.316 4.170 0.005 0.000 0.293 335 I C 0.636 176.781 176.117 0.045 0.000 1.078 335 I CA -0.091 61.236 61.300 0.044 0.000 1.292 335 I CB -0.338 37.709 38.000 0.077 0.000 1.423 335 I HN 0.571 nan 8.210 nan 0.000 0.493 336 R N 5.264 125.783 120.500 0.032 0.000 2.308 336 R HA 0.629 4.971 4.340 0.005 0.000 0.305 336 R C -0.865 175.458 176.300 0.039 0.000 1.053 336 R CA -0.263 55.855 56.100 0.031 0.000 0.957 336 R CB 1.266 31.576 30.300 0.018 0.000 1.022 336 R HN 0.421 nan 8.270 nan 0.000 0.461 340 N N 3.435 122.150 118.700 0.025 0.000 2.424 340 N HA 0.278 5.021 4.740 0.005 0.000 0.271 340 N C -0.424 175.102 175.510 0.026 0.000 0.985 340 N CA -0.374 52.691 53.050 0.025 0.000 0.921 340 N CB 2.091 40.590 38.487 0.020 0.000 1.149 340 N HN 0.361 nan 8.380 nan 0.000 0.492 341 E N 2.246 122.466 120.200 0.032 0.000 2.558 341 E HA -0.095 4.258 4.350 0.005 0.000 0.255 341 E C -0.640 175.979 176.600 0.033 0.000 0.968 341 E CA 0.321 56.742 56.400 0.036 0.000 0.939 341 E CB 0.435 30.162 29.700 0.045 0.000 0.921 341 E HN 0.173 nan 8.360 nan 0.000 0.477 342 K N 3.661 124.079 120.400 0.029 0.000 2.207 342 K HA 0.265 4.587 4.320 0.005 0.000 0.255 342 K C -0.366 176.275 176.600 0.070 0.000 0.941 342 K CA -0.718 55.589 56.287 0.033 0.000 0.825 342 K CB 1.614 34.119 32.500 0.009 0.000 1.119 342 K HN 0.802 nan 8.250 nan 0.000 0.430 343 C N 1.909 121.265 119.300 0.093 0.000 4.028 343 C HA -0.130 4.333 4.460 0.005 0.000 0.300 343 C C 1.840 176.955 174.990 0.209 0.000 1.399 343 C CA 0.577 59.694 59.018 0.167 0.000 2.051 343 C CB -2.392 25.538 27.740 0.316 0.000 1.318 343 C HN 1.114 nan 8.230 nan 0.000 0.696 344 G N 0.482 109.353 108.800 0.118 0.000 2.408 344 G HA2 -0.140 3.823 3.960 0.005 0.000 0.217 344 G HA3 -0.140 3.823 3.960 0.005 0.000 0.217 344 G C 1.518 176.471 174.900 0.088 0.000 1.150 344 G CA 1.068 46.237 45.100 0.114 0.000 0.776 344 G HN 0.604 nan 8.290 nan 0.000 0.542 345 K N 0.865 121.284 120.400 0.032 0.000 2.116 345 K HA 0.078 4.401 4.320 0.005 0.000 0.203 345 K C 2.225 178.780 176.600 -0.074 0.000 1.052 345 K CA 0.845 57.126 56.287 -0.010 0.000 0.952 345 K CB -0.469 32.017 32.500 -0.023 0.000 0.729 345 K HN 0.252 nan 8.250 nan 0.000 0.446 346 E N 0.396 120.502 120.200 -0.156 0.000 2.070 346 E HA -0.126 4.226 4.350 0.005 0.000 0.197 346 E C 0.899 177.134 176.600 -0.609 0.000 1.004 346 E CA 1.278 57.403 56.400 -0.459 0.000 0.805 346 E CB -0.238 29.058 29.700 -0.674 0.000 0.744 346 E HN 0.273 nan 8.360 nan 0.000 0.451 347 F N -0.293 119.659 119.950 0.003 0.000 2.684 347 F HA 0.217 4.747 4.527 0.004 0.000 0.298 347 F C 1.760 177.610 175.800 0.084 0.000 1.120 347 F CA -0.053 57.968 58.000 0.035 0.000 1.332 347 F CB 0.101 39.080 39.000 -0.036 0.000 0.986 347 F HN -0.051 nan 8.300 nan 0.000 0.524 348 S N 0.323 116.104 115.700 0.135 0.000 2.423 348 S HA -0.192 4.281 4.470 0.005 0.000 0.231 348 S C 1.611 176.281 174.600 0.117 0.000 1.014 348 S CA 1.402 59.672 58.200 0.116 0.000 0.965 348 S CB -0.388 62.846 63.200 0.057 0.000 0.785 348 S HN 0.619 nan 8.310 nan 0.000 0.495 349 E N -0.446 119.818 120.200 0.107 0.000 2.427 349 E HA 0.112 4.465 4.350 0.005 0.000 0.196 349 E C 0.596 177.269 176.600 0.121 0.000 1.028 349 E CA -0.142 56.304 56.400 0.077 0.000 0.864 349 E CB -0.283 29.433 29.700 0.026 0.000 0.813 349 E HN 0.620 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.006 119.950 0.093 0.000 2.286 350 F HA 0.000 4.531 4.527 0.007 0.000 0.279 350 F CA 0.000 58.064 58.000 0.106 0.000 1.383 350 F CB 0.000 39.102 39.000 0.171 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574