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 1kbu_1_A DATA FIRST_RESID 18 DATA SEQUENCE ATSDEVRKNL MDMFRDRQAF SEHTWKMLLS VCRSWAAWCK LNNRKWFPAE DATA SEQUENCE PEDVRDYLLY LQARGLAVKT IQQHLGQLNM LHRRSGLPRP SDSNAVSLVM DATA SEQUENCE RRIRKENVDA GERAKQALAF ERTDFDQVRS LMENSDRCQD IRNLAFLGIA DATA SEQUENCE YNTLLRIAEI ARIRVKDISR TDGGRMLIHI GRTKTLVSTA GVEKALSLGV DATA SEQUENCE TKLVERWISV SGVADDPNNY LFCRVRKNGV AAPSATSQLS TRALEGIFEA DATA SEQUENCE THRLIYGAKD DSGQRYLAWS GHSARVGAAR DMARAGVSIP EIMQAGGWTN DATA SEQUENCE VNIVMNYIRN LDSETGAMVR LLED VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.561 177.584 -0.039 0.000 1.274 18 A CA 0.000 52.010 52.037 -0.046 0.000 0.836 18 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 19 T N -1.110 113.419 114.554 -0.042 0.000 0.587 19 T HA -0.171 4.179 4.350 0.000 0.000 0.768 19 T C 0.884 175.568 174.700 -0.026 0.000 0.992 19 T CA 1.539 63.621 62.100 -0.030 0.000 4.050 19 T CB -1.432 67.426 68.868 -0.016 0.000 2.287 19 T HN 1.927 nan 8.240 nan 0.000 0.395 20 S N 2.220 117.903 115.700 -0.028 0.000 2.465 20 S HA -0.098 4.372 4.470 0.000 0.000 0.241 20 S C 1.450 176.054 174.600 0.008 0.000 1.000 20 S CA 1.780 59.972 58.200 -0.013 0.000 0.964 20 S CB -0.205 62.986 63.200 -0.014 0.000 0.763 20 S HN 0.795 nan 8.310 nan 0.000 0.512 21 D N 0.797 121.200 120.400 0.005 0.000 2.213 21 D HA 0.039 4.679 4.640 0.000 0.000 0.205 21 D C 1.955 178.267 176.300 0.019 0.000 0.961 21 D CA 0.793 54.800 54.000 0.012 0.000 0.853 21 D CB -0.196 40.609 40.800 0.007 0.000 0.967 21 D HN 0.602 nan 8.370 nan 0.000 0.496 22 E N 0.057 120.267 120.200 0.015 0.000 2.047 22 E HA -0.102 4.248 4.350 0.000 0.000 0.191 22 E C 2.244 178.866 176.600 0.037 0.000 0.987 22 E CA 0.500 56.913 56.400 0.022 0.000 0.799 22 E CB 0.247 29.955 29.700 0.014 0.000 0.752 22 E HN -0.025 nan 8.360 nan 0.000 0.449 23 V N 1.093 121.030 119.914 0.038 0.000 2.287 23 V HA -0.301 3.820 4.120 0.000 0.000 0.248 23 V C 2.444 178.589 176.094 0.086 0.000 1.053 23 V CA 2.167 64.512 62.300 0.075 0.000 1.027 23 V CB -0.555 31.317 31.823 0.082 0.000 0.646 23 V HN 0.257 nan 8.190 nan 0.000 0.447 24 R N 0.443 120.982 120.500 0.065 0.000 2.105 24 R HA -0.252 4.088 4.340 0.000 0.000 0.239 24 R C 2.321 178.651 176.300 0.050 0.000 1.135 24 R CA 2.037 58.169 56.100 0.053 0.000 0.967 24 R CB -0.173 30.148 30.300 0.035 0.000 0.861 24 R HN 0.440 nan 8.270 nan 0.000 0.442 25 K N 0.852 121.281 120.400 0.048 0.000 2.057 25 K HA -0.071 4.249 4.320 0.000 0.000 0.206 25 K C 1.622 178.263 176.600 0.068 0.000 1.050 25 K CA 1.765 58.082 56.287 0.050 0.000 0.935 25 K CB -0.273 32.252 32.500 0.041 0.000 0.715 25 K HN 0.164 nan 8.250 nan 0.000 0.439 26 N N 0.704 119.449 118.700 0.074 0.000 2.104 26 N HA -0.129 4.611 4.740 0.000 0.000 0.190 26 N C 1.738 177.316 175.510 0.113 0.000 1.024 26 N CA 1.594 54.699 53.050 0.092 0.000 0.853 26 N CB -0.258 38.284 38.487 0.093 0.000 1.008 26 N HN 0.220 nan 8.380 nan 0.000 0.424 27 L N 0.295 121.581 121.223 0.104 0.000 2.141 27 L HA -0.044 4.296 4.340 0.000 0.000 0.209 27 L C 2.265 179.216 176.870 0.134 0.000 1.094 27 L CA 0.821 55.728 54.840 0.111 0.000 0.763 27 L CB -0.354 41.744 42.059 0.065 0.000 0.908 27 L HN 0.140 nan 8.230 nan 0.000 0.437 28 M N -0.730 118.933 119.600 0.104 0.000 2.254 28 M HA -0.159 4.321 4.480 0.000 0.000 0.265 28 M C 1.649 178.044 176.300 0.158 0.000 1.066 28 M CA 1.277 56.644 55.300 0.112 0.000 1.123 28 M CB -0.474 32.163 32.600 0.063 0.000 1.388 28 M HN 0.136 nan 8.290 nan 0.000 0.425 29 D N 0.649 121.131 120.400 0.137 0.000 2.104 29 D HA -0.148 4.492 4.640 0.000 0.000 0.194 29 D C 1.911 178.322 176.300 0.186 0.000 0.994 29 D CA 1.407 55.489 54.000 0.137 0.000 0.830 29 D CB -0.171 40.700 40.800 0.118 0.000 0.959 29 D HN 0.278 nan 8.370 nan 0.000 0.452 30 M N -0.819 118.917 119.600 0.227 0.000 2.080 30 M HA -0.171 4.309 4.480 0.000 0.000 0.260 30 M C 1.984 178.474 176.300 0.317 0.000 1.068 30 M CA 1.303 56.799 55.300 0.326 0.000 1.109 30 M CB -0.143 32.668 32.600 0.353 0.000 1.342 30 M HN 0.011 nan 8.290 nan 0.000 0.405 31 F N -0.094 119.916 119.950 0.100 0.000 2.259 31 F HA -0.134 4.394 4.527 0.000 0.000 0.298 31 F C 2.475 178.280 175.800 0.009 0.000 1.088 31 F CA 1.309 59.304 58.000 -0.009 0.000 1.358 31 F CB -0.132 38.835 39.000 -0.054 0.000 1.040 31 F HN -0.005 nan 8.300 nan 0.000 0.505 32 R N 0.118 120.763 120.500 0.242 0.000 2.092 32 R HA -0.113 4.227 4.340 0.000 0.000 0.231 32 R C 0.073 176.405 176.300 0.053 0.000 1.119 32 R CA 1.733 57.927 56.100 0.157 0.000 0.970 32 R CB -0.215 30.169 30.300 0.141 0.000 0.864 32 R HN 0.135 nan 8.270 nan 0.000 0.440 33 D N 0.324 120.771 120.400 0.077 0.000 3.123 33 D HA 0.052 4.692 4.640 0.000 0.000 0.305 33 D C 0.617 176.992 176.300 0.127 0.000 1.373 33 D CA -0.095 53.942 54.000 0.062 0.000 0.889 33 D CB 0.632 41.468 40.800 0.060 0.000 1.070 33 D HN 0.372 nan 8.370 nan 0.000 0.494 34 R N -0.172 120.367 120.500 0.065 0.000 2.148 34 R HA -0.008 4.332 4.340 0.000 0.000 0.223 34 R C 1.118 177.643 176.300 0.375 0.000 1.088 34 R CA 0.491 56.743 56.100 0.253 0.000 0.985 34 R CB -0.194 29.856 30.300 -0.416 0.000 0.880 34 R HN 0.106 nan 8.270 nan 0.000 0.451 35 Q N 0.708 120.571 119.800 0.106 0.000 2.547 35 Q HA 0.068 4.408 4.340 0.000 0.000 0.217 35 Q C 1.359 177.356 176.000 -0.004 0.000 0.978 35 Q CA 0.662 56.506 55.803 0.068 0.000 0.962 35 Q CB 0.380 29.119 28.738 0.001 0.000 0.990 35 Q HN 0.520 nan 8.270 nan 0.000 0.538 36 A N -0.234 122.540 122.820 -0.077 0.000 2.123 36 A HA 0.110 4.430 4.320 0.000 0.000 0.214 36 A C 0.380 177.467 177.584 -0.829 0.000 1.152 36 A CA 0.484 52.243 52.037 -0.463 0.000 0.728 36 A CB 0.314 18.945 19.000 -0.616 0.000 0.814 36 A HN 0.186 nan 8.150 nan 0.000 0.464 37 F N -0.645 119.342 119.950 0.061 0.000 2.598 37 F HA 0.471 4.998 4.527 0.000 0.000 0.327 37 F C 0.898 176.727 175.800 0.049 0.000 1.057 37 F CA -0.614 57.347 58.000 -0.066 0.000 0.957 37 F CB 1.470 40.209 39.000 -0.434 0.000 1.278 37 F HN 0.005 nan 8.300 nan 0.000 0.484 38 S N -0.491 115.336 115.700 0.212 0.000 2.585 38 S HA 0.124 4.594 4.470 0.000 0.000 0.273 38 S C 0.779 175.529 174.600 0.249 0.000 1.339 38 S CA -0.289 58.024 58.200 0.188 0.000 1.028 38 S CB 0.945 64.254 63.200 0.181 0.000 0.906 38 S HN 0.829 nan 8.310 nan 0.000 0.528 39 E N 0.443 120.761 120.200 0.196 0.000 2.268 39 E HA -0.205 4.145 4.350 0.000 0.000 0.195 39 E C 1.244 177.930 176.600 0.144 0.000 0.995 39 E CA 1.000 57.523 56.400 0.205 0.000 0.836 39 E CB -0.443 29.288 29.700 0.051 0.000 0.763 39 E HN 0.798 nan 8.360 nan 0.000 0.491 40 H N 1.059 120.201 119.070 0.120 0.000 2.389 40 H HA -0.033 4.523 4.556 0.000 0.000 0.299 40 H C 1.959 177.318 175.328 0.052 0.000 1.081 40 H CA 1.955 58.048 56.048 0.075 0.000 1.345 40 H CB -0.076 29.714 29.762 0.047 0.000 1.393 40 H HN 0.278 nan 8.280 nan 0.000 0.520 41 T N -0.102 114.542 114.554 0.150 0.000 2.737 41 T HA -0.181 4.169 4.350 0.000 0.000 0.265 41 T C 1.948 176.589 174.700 -0.097 0.000 1.038 41 T CA 1.148 63.223 62.100 -0.042 0.000 1.144 41 T CB -0.526 68.242 68.868 -0.168 0.000 0.866 41 T HN 0.444 nan 8.240 nan 0.000 0.434 42 W N 1.868 123.183 121.300 0.025 0.000 2.358 42 W HA -0.056 4.604 4.660 0.000 0.000 0.303 42 W C 2.533 179.053 176.519 0.001 0.000 1.208 42 W CA 0.357 57.700 57.345 -0.002 0.000 1.274 42 W CB -0.042 29.425 29.460 0.012 0.000 1.138 42 W HN 0.034 nan 8.180 nan 0.000 0.515 43 K N -0.516 120.037 120.400 0.255 0.000 2.032 43 K HA -0.198 4.122 4.320 0.000 0.000 0.209 43 K C 1.786 178.449 176.600 0.106 0.000 1.048 43 K CA 1.382 57.763 56.287 0.157 0.000 0.927 43 K CB -0.897 31.683 32.500 0.133 0.000 0.712 43 K HN 0.181 nan 8.250 nan 0.000 0.441 44 M N 0.589 120.235 119.600 0.077 0.000 2.117 44 M HA -0.107 4.373 4.480 0.000 0.000 0.262 44 M C 2.316 178.612 176.300 -0.006 0.000 1.065 44 M CA 1.015 56.329 55.300 0.023 0.000 1.114 44 M CB -1.158 31.441 32.600 -0.001 0.000 1.361 44 M HN 0.090 nan 8.290 nan 0.000 0.408 45 L N 0.476 121.696 121.223 -0.005 0.000 1.989 45 L HA -0.191 4.149 4.340 0.000 0.000 0.211 45 L C 2.119 179.030 176.870 0.067 0.000 1.071 45 L CA 1.722 56.562 54.840 -0.001 0.000 0.749 45 L CB -0.973 41.075 42.059 -0.018 0.000 0.890 45 L HN 0.137 nan 8.230 nan 0.000 0.431 46 L N -0.364 120.935 121.223 0.127 0.000 2.013 46 L HA -0.231 4.109 4.340 0.000 0.000 0.212 46 L C 2.896 179.793 176.870 0.046 0.000 1.073 46 L CA 2.105 57.006 54.840 0.101 0.000 0.753 46 L CB -1.629 40.495 42.059 0.110 0.000 0.890 46 L HN 0.550 nan 8.230 nan 0.000 0.432 47 S N -1.068 114.653 115.700 0.035 0.000 2.359 47 S HA -0.156 4.314 4.470 0.000 0.000 0.224 47 S C 2.075 176.666 174.600 -0.016 0.000 1.035 47 S CA 1.567 59.777 58.200 0.017 0.000 1.018 47 S CB -0.232 62.982 63.200 0.023 0.000 0.876 47 S HN 0.198 nan 8.310 nan 0.000 0.448 48 V N 1.050 120.915 119.914 -0.082 0.000 2.407 48 V HA -0.185 3.935 4.120 0.000 0.000 0.248 48 V C 2.669 178.779 176.094 0.025 0.000 1.055 48 V CA 1.774 63.965 62.300 -0.182 0.000 1.049 48 V CB -1.038 30.625 31.823 -0.268 0.000 0.662 48 V HN 0.677 nan 8.190 nan 0.000 0.455 49 C N -0.416 118.922 119.300 0.064 0.000 2.432 49 C HA -0.130 4.330 4.460 0.000 0.000 0.277 49 C C 2.898 177.876 174.990 -0.020 0.000 1.249 49 C CA 0.813 59.905 59.018 0.124 0.000 1.725 49 C CB -1.132 26.674 27.740 0.110 0.000 2.028 49 C HN 0.489 nan 8.230 nan 0.000 0.477 50 R N 0.872 121.344 120.500 -0.048 0.000 2.083 50 R HA -0.168 4.172 4.340 0.000 0.000 0.237 50 R C 2.531 178.821 176.300 -0.016 0.000 1.137 50 R CA 1.927 57.976 56.100 -0.084 0.000 0.951 50 R CB -0.656 29.623 30.300 -0.033 0.000 0.851 50 R HN 0.636 nan 8.270 nan 0.000 0.434 51 S N 0.505 116.264 115.700 0.098 0.000 2.368 51 S HA -0.182 4.288 4.470 0.000 0.000 0.225 51 S C 1.756 176.503 174.600 0.245 0.000 1.030 51 S CA 0.952 59.296 58.200 0.240 0.000 0.999 51 S CB -0.405 63.033 63.200 0.397 0.000 0.844 51 S HN 0.633 nan 8.310 nan 0.000 0.459 52 W N 2.016 123.275 121.300 -0.067 0.000 2.381 52 W HA -0.084 4.576 4.660 0.000 0.000 0.301 52 W C 2.242 178.709 176.519 -0.086 0.000 1.205 52 W CA 1.238 58.384 57.345 -0.332 0.000 1.285 52 W CB -0.702 28.565 29.460 -0.322 0.000 1.133 52 W HN 0.477 nan 8.180 nan 0.000 0.521 53 A N 1.386 123.975 122.820 -0.385 0.000 1.877 53 A HA -0.092 4.228 4.320 0.000 0.000 0.216 53 A C 2.186 179.537 177.584 -0.387 0.000 1.186 53 A CA 2.689 54.350 52.037 -0.626 0.000 0.620 53 A CB -1.373 17.089 19.000 -0.896 0.000 0.822 53 A HN 0.359 nan 8.150 nan 0.000 0.443 54 A N -1.886 120.805 122.820 -0.214 0.000 1.930 54 A HA -0.140 4.180 4.320 0.000 0.000 0.217 54 A C 1.990 179.516 177.584 -0.097 0.000 1.175 54 A CA 1.457 53.421 52.037 -0.121 0.000 0.627 54 A CB -0.800 18.180 19.000 -0.032 0.000 0.815 54 A HN 0.879 nan 8.150 nan 0.000 0.443 55 W N -0.476 120.675 121.300 -0.249 0.000 2.476 55 W HA -0.125 4.536 4.660 0.000 0.000 0.281 55 W C 2.062 178.369 176.519 -0.353 0.000 1.230 55 W CA 1.370 58.548 57.345 -0.279 0.000 1.287 55 W CB -0.298 29.046 29.460 -0.193 0.000 1.108 55 W HN 0.313 nan 8.180 nan 0.000 0.567 56 C N 0.584 119.736 119.300 -0.246 0.000 2.466 56 C HA -0.088 4.372 4.460 0.000 0.000 0.278 56 C C 2.722 177.486 174.990 -0.377 0.000 1.288 56 C CA 1.486 60.264 59.018 -0.400 0.000 1.722 56 C CB -1.176 26.292 27.740 -0.454 0.000 2.017 56 C HN 0.395 nan 8.230 nan 0.000 0.488 57 K N 0.549 120.773 120.400 -0.292 0.000 1.965 57 K HA -0.189 4.131 4.320 0.000 0.000 0.214 57 K C 1.991 178.430 176.600 -0.267 0.000 1.046 57 K CA 1.509 57.664 56.287 -0.220 0.000 0.944 57 K CB -0.546 31.848 32.500 -0.177 0.000 0.726 57 K HN 0.231 nan 8.250 nan 0.000 0.441 58 L N 2.246 123.288 121.223 -0.300 0.000 2.034 58 L HA -0.258 4.082 4.340 0.000 0.000 0.217 58 L C 1.325 177.939 176.870 -0.426 0.000 1.077 58 L CA 1.961 56.606 54.840 -0.324 0.000 0.769 58 L CB -0.638 41.213 42.059 -0.347 0.000 0.890 58 L HN 0.354 nan 8.230 nan 0.000 0.435 59 N N 0.142 118.434 118.700 -0.680 0.000 2.336 59 N HA -0.004 4.736 4.740 0.000 0.000 0.189 59 N C -0.358 174.885 175.510 -0.446 0.000 1.113 59 N CA 0.483 53.114 53.050 -0.699 0.000 0.858 59 N CB -0.059 37.656 38.487 -1.286 0.000 0.970 59 N HN 0.444 nan 8.380 nan 0.000 0.471 60 N N 1.589 120.088 118.700 -0.335 0.000 2.746 60 N HA -0.135 4.605 4.740 0.000 0.000 0.250 60 N C -0.863 174.554 175.510 -0.155 0.000 1.055 60 N CA 0.804 53.736 53.050 -0.197 0.000 0.699 60 N CB -0.707 37.694 38.487 -0.144 0.000 0.919 60 N HN 0.353 nan 8.380 nan 0.000 0.548 61 R N 0.227 120.626 120.500 -0.170 0.000 2.888 61 R HA 0.461 4.801 4.340 0.000 0.000 0.266 61 R C 0.442 176.740 176.300 -0.002 0.000 1.020 61 R CA -0.831 55.236 56.100 -0.055 0.000 0.963 61 R CB 1.261 31.561 30.300 -0.000 0.000 1.197 61 R HN -0.079 nan 8.270 nan 0.000 0.481 62 K N 2.098 122.545 120.400 0.078 0.000 2.234 62 K HA 0.150 4.470 4.320 0.000 0.000 0.282 62 K C 0.933 177.666 176.600 0.221 0.000 1.039 62 K CA -0.200 56.159 56.287 0.119 0.000 0.928 62 K CB 0.986 33.531 32.500 0.074 0.000 1.039 62 K HN 0.718 nan 8.250 nan 0.000 0.470 63 W N 3.972 125.327 121.300 0.091 0.000 3.197 63 W HA 0.182 4.842 4.660 0.000 0.000 0.274 63 W C -0.757 176.159 176.519 0.663 0.000 1.297 63 W CA -0.217 57.284 57.345 0.261 0.000 1.662 63 W CB 0.071 29.445 29.460 -0.142 0.000 1.106 63 W HN 0.286 nan 8.180 nan 0.000 0.663 64 F N 3.835 123.463 119.950 -0.537 0.000 2.787 64 F HA 0.507 5.034 4.527 0.000 0.000 0.340 64 F C -2.524 173.073 175.800 -0.338 0.000 1.232 64 F CA -2.782 54.858 58.000 -0.600 0.000 1.051 64 F CB 0.582 38.846 39.000 -1.228 0.000 1.330 64 F HN -0.334 nan 8.300 nan 0.000 0.522 65 P HA 0.540 nan 4.420 nan 0.000 0.279 65 P C -1.154 176.185 177.300 0.066 0.000 1.252 65 P CA -0.563 62.212 63.100 -0.542 0.000 0.811 65 P CB 1.163 32.554 31.700 -0.516 0.000 1.035 66 A N 1.335 124.432 122.820 0.461 0.000 2.409 66 A HA 0.164 4.484 4.320 0.000 0.000 0.267 66 A C 0.404 178.114 177.584 0.210 0.000 1.127 66 A CA -0.263 52.029 52.037 0.426 0.000 0.795 66 A CB -0.140 18.958 19.000 0.164 0.000 1.061 66 A HN 0.524 nan 8.150 nan 0.000 0.502 67 E N 3.170 123.513 120.200 0.239 0.000 2.283 67 E HA 0.200 4.550 4.350 0.000 0.000 0.278 67 E C -1.587 175.088 176.600 0.125 0.000 1.027 67 E CA -1.908 54.582 56.400 0.149 0.000 0.843 67 E CB 1.170 30.962 29.700 0.153 0.000 1.062 67 E HN 0.350 nan 8.360 nan 0.000 0.401 68 P HA -0.213 nan 4.420 nan 0.000 0.216 68 P C 0.804 178.151 177.300 0.079 0.000 1.157 68 P CA 1.347 64.470 63.100 0.039 0.000 0.880 68 P CB 0.328 32.042 31.700 0.024 0.000 0.791 69 E N -0.498 119.764 120.200 0.103 0.000 2.153 69 E HA -0.173 4.177 4.350 0.000 0.000 0.194 69 E C 1.620 178.339 176.600 0.200 0.000 0.988 69 E CA 1.096 57.572 56.400 0.126 0.000 0.811 69 E CB -0.830 28.939 29.700 0.116 0.000 0.746 69 E HN 0.361 nan 8.360 nan 0.000 0.466 70 D N 0.190 120.752 120.400 0.270 0.000 2.149 70 D HA -0.081 4.559 4.640 0.000 0.000 0.201 70 D C 2.106 178.678 176.300 0.454 0.000 0.972 70 D CA 0.589 54.864 54.000 0.457 0.000 0.835 70 D CB -0.043 41.096 40.800 0.566 0.000 0.966 70 D HN 0.027 nan 8.370 nan 0.000 0.476 71 V N 1.110 121.176 119.914 0.253 0.000 2.548 71 V HA -0.171 3.949 4.120 0.000 0.000 0.249 71 V C 2.481 178.619 176.094 0.073 0.000 1.055 71 V CA 1.372 63.695 62.300 0.038 0.000 1.065 71 V CB -0.466 31.239 31.823 -0.198 0.000 0.681 71 V HN 0.116 nan 8.190 nan 0.000 0.462 72 R N 0.514 121.065 120.500 0.084 0.000 2.092 72 R HA -0.158 4.182 4.340 0.000 0.000 0.231 72 R C 1.876 178.225 176.300 0.082 0.000 1.119 72 R CA 1.922 58.057 56.100 0.059 0.000 0.970 72 R CB -0.369 29.968 30.300 0.061 0.000 0.864 72 R HN 0.420 nan 8.270 nan 0.000 0.440 73 D N -0.329 120.166 120.400 0.158 0.000 2.178 73 D HA -0.180 4.460 4.640 0.000 0.000 0.202 73 D C 1.495 177.853 176.300 0.097 0.000 0.974 73 D CA 1.029 55.161 54.000 0.221 0.000 0.841 73 D CB -0.246 40.819 40.800 0.442 0.000 0.953 73 D HN 0.320 nan 8.370 nan 0.000 0.478 74 Y N 1.291 121.399 120.300 -0.320 0.000 2.263 74 Y HA -0.028 4.522 4.550 0.000 0.000 0.292 74 Y C 2.071 177.856 175.900 -0.192 0.000 1.130 74 Y CA 0.983 58.705 58.100 -0.629 0.000 1.179 74 Y CB -0.324 37.789 38.460 -0.579 0.000 0.998 74 Y HN -0.115 nan 8.280 nan 0.000 0.532 75 L N -0.551 120.550 121.223 -0.204 0.000 2.141 75 L HA -0.196 4.144 4.340 0.000 0.000 0.209 75 L C 2.268 179.016 176.870 -0.202 0.000 1.094 75 L CA 0.962 55.647 54.840 -0.259 0.000 0.763 75 L CB -0.489 41.493 42.059 -0.128 0.000 0.908 75 L HN 0.287 nan 8.230 nan 0.000 0.437 76 L N -1.557 119.613 121.223 -0.088 0.000 2.109 76 L HA -0.219 4.121 4.340 0.000 0.000 0.207 76 L C 2.595 179.445 176.870 -0.033 0.000 1.086 76 L CA 0.924 55.741 54.840 -0.037 0.000 0.760 76 L CB -0.520 41.563 42.059 0.039 0.000 0.910 76 L HN 0.213 nan 8.230 nan 0.000 0.437 77 Y N 0.739 120.964 120.300 -0.126 0.000 2.181 77 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 77 Y C 2.210 178.003 175.900 -0.178 0.000 1.146 77 Y CA 1.438 59.495 58.100 -0.072 0.000 1.164 77 Y CB -0.213 38.245 38.460 -0.003 0.000 0.982 77 Y HN 0.003 nan 8.280 nan 0.000 0.515 78 L N 0.351 121.261 121.223 -0.521 0.000 2.093 78 L HA -0.226 4.114 4.340 0.000 0.000 0.208 78 L C 2.703 179.328 176.870 -0.409 0.000 1.085 78 L CA 1.941 56.419 54.840 -0.603 0.000 0.755 78 L CB -0.704 40.957 42.059 -0.663 0.000 0.904 78 L HN 0.360 nan 8.230 nan 0.000 0.435 79 Q N 0.475 120.102 119.800 -0.288 0.000 2.083 79 Q HA -0.180 4.161 4.340 0.000 0.000 0.198 79 Q C 2.247 178.145 176.000 -0.170 0.000 0.969 79 Q CA 1.574 57.260 55.803 -0.196 0.000 0.838 79 Q CB -0.068 28.589 28.738 -0.134 0.000 0.900 79 Q HN 0.448 nan 8.270 nan 0.000 0.436 80 A N 0.989 123.712 122.820 -0.163 0.000 2.070 80 A HA -0.118 4.202 4.320 0.000 0.000 0.220 80 A C 1.982 179.469 177.584 -0.162 0.000 1.159 80 A CA 1.061 53.028 52.037 -0.117 0.000 0.656 80 A CB -0.397 18.570 19.000 -0.056 0.000 0.800 80 A HN 0.335 nan 8.150 nan 0.000 0.453 81 R N -1.303 119.030 120.500 -0.278 0.000 2.307 81 R HA 0.090 4.430 4.340 0.000 0.000 0.199 81 R C 1.167 177.359 176.300 -0.181 0.000 1.000 81 R CA 0.562 56.497 56.100 -0.274 0.000 1.023 81 R CB -0.244 29.799 30.300 -0.429 0.000 0.908 81 R HN 0.698 nan 8.270 nan 0.000 0.473 82 G N 1.251 109.956 108.800 -0.159 0.000 2.160 82 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 82 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 82 G C 0.003 174.828 174.900 -0.125 0.000 1.022 82 G CA -0.126 44.903 45.100 -0.118 0.000 0.741 82 G HN 0.170 nan 8.290 nan 0.000 0.508 83 L N 0.123 121.247 121.223 -0.165 0.000 2.421 83 L HA 0.669 5.009 4.340 0.000 0.000 0.263 83 L C 1.314 178.107 176.870 -0.130 0.000 1.122 83 L CA -0.411 54.334 54.840 -0.158 0.000 0.804 83 L CB 1.091 43.015 42.059 -0.225 0.000 1.150 83 L HN 0.361 nan 8.230 nan 0.000 0.457 84 A N 1.624 124.383 122.820 -0.102 0.000 2.462 84 A HA 0.194 4.515 4.320 0.000 0.000 0.243 84 A C 1.164 178.698 177.584 -0.083 0.000 1.076 84 A CA -0.445 51.546 52.037 -0.076 0.000 0.773 84 A CB 0.603 19.572 19.000 -0.052 0.000 1.010 84 A HN 0.611 nan 8.150 nan 0.000 0.493 85 V N 2.123 121.997 119.914 -0.068 0.000 2.527 85 V HA -0.240 3.880 4.120 0.000 0.000 0.255 85 V C 2.229 178.290 176.094 -0.056 0.000 1.081 85 V CA 2.495 64.756 62.300 -0.066 0.000 1.092 85 V CB -0.668 31.125 31.823 -0.049 0.000 0.673 85 V HN 0.893 nan 8.190 nan 0.000 0.470 86 K N -0.564 119.812 120.400 -0.041 0.000 2.365 86 K HA 0.003 4.323 4.320 0.000 0.000 0.197 86 K C 2.082 178.669 176.600 -0.022 0.000 1.042 86 K CA 0.886 57.158 56.287 -0.025 0.000 0.987 86 K CB -0.455 32.038 32.500 -0.012 0.000 0.779 86 K HN 0.455 nan 8.250 nan 0.000 0.484 87 T N 0.398 114.926 114.554 -0.043 0.000 2.894 87 T HA 0.093 4.443 4.350 0.000 0.000 0.258 87 T C 1.703 176.359 174.700 -0.072 0.000 1.043 87 T CA 0.617 62.695 62.100 -0.036 0.000 1.141 87 T CB -0.081 68.743 68.868 -0.074 0.000 0.873 87 T HN 0.011 nan 8.240 nan 0.000 0.449 88 I N 1.219 121.699 120.570 -0.150 0.000 2.286 88 I HA -0.196 3.974 4.170 0.000 0.000 0.248 88 I C 2.692 178.772 176.117 -0.062 0.000 1.115 88 I CA 1.259 62.446 61.300 -0.189 0.000 1.392 88 I CB -0.254 37.630 38.000 -0.192 0.000 1.065 88 I HN 0.225 nan 8.210 nan 0.000 0.418 89 Q N 0.034 119.812 119.800 -0.038 0.000 2.061 89 Q HA -0.316 4.024 4.340 0.000 0.000 0.204 89 Q C 2.224 178.236 176.000 0.021 0.000 0.984 89 Q CA 2.049 57.843 55.803 -0.015 0.000 0.846 89 Q CB -0.123 28.603 28.738 -0.019 0.000 0.902 89 Q HN 0.397 nan 8.270 nan 0.000 0.421 90 Q N -0.572 119.260 119.800 0.052 0.000 2.096 90 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 90 Q C 1.610 177.673 176.000 0.105 0.000 0.982 90 Q CA 1.913 57.759 55.803 0.071 0.000 0.850 90 Q CB -0.160 28.633 28.738 0.091 0.000 0.901 90 Q HN 0.587 nan 8.270 nan 0.000 0.422 91 H N -0.339 118.726 119.070 -0.008 0.000 2.256 91 H HA -0.141 4.415 4.556 0.000 0.000 0.299 91 H C 2.160 177.482 175.328 -0.009 0.000 1.071 91 H CA 1.452 57.523 56.048 0.038 0.000 1.280 91 H CB -0.258 29.557 29.762 0.089 0.000 1.370 91 H HN 0.297 nan 8.280 nan 0.000 0.490 92 L N 0.577 121.858 121.223 0.096 0.000 2.051 92 L HA -0.192 4.148 4.340 0.000 0.000 0.214 92 L C 2.663 179.497 176.870 -0.060 0.000 1.076 92 L CA 1.513 56.337 54.840 -0.026 0.000 0.758 92 L CB -0.774 41.260 42.059 -0.042 0.000 0.890 92 L HN 0.353 nan 8.230 nan 0.000 0.433 93 G N -1.221 107.560 108.800 -0.032 0.000 2.491 93 G HA2 -0.300 3.660 3.960 0.000 0.000 0.218 93 G HA3 -0.300 3.660 3.960 0.000 0.000 0.218 93 G C 1.355 176.212 174.900 -0.073 0.000 1.180 93 G CA 0.490 45.559 45.100 -0.051 0.000 0.774 93 G HN 0.391 nan 8.290 nan 0.000 0.562 94 Q N 0.067 119.824 119.800 -0.072 0.000 2.084 94 Q HA 0.052 4.392 4.340 0.000 0.000 0.202 94 Q C 2.829 178.787 176.000 -0.070 0.000 0.978 94 Q CA 0.639 56.387 55.803 -0.092 0.000 0.844 94 Q CB -0.457 28.224 28.738 -0.096 0.000 0.898 94 Q HN 0.495 nan 8.270 nan 0.000 0.426 95 L N 1.080 122.246 121.223 -0.095 0.000 1.989 95 L HA -0.238 4.102 4.340 0.000 0.000 0.211 95 L C 2.100 178.881 176.870 -0.149 0.000 1.071 95 L CA 1.099 55.849 54.840 -0.151 0.000 0.749 95 L CB -0.566 41.276 42.059 -0.360 0.000 0.890 95 L HN 0.227 nan 8.230 nan 0.000 0.431 96 N N 0.018 118.620 118.700 -0.164 0.000 2.137 96 N HA -0.250 4.490 4.740 0.000 0.000 0.190 96 N C 1.797 177.291 175.510 -0.026 0.000 1.017 96 N CA 1.932 54.910 53.050 -0.120 0.000 0.859 96 N CB -0.298 38.132 38.487 -0.095 0.000 1.002 96 N HN 0.469 nan 8.380 nan 0.000 0.428 97 M N -0.444 119.135 119.600 -0.035 0.000 2.160 97 M HA -0.031 4.449 4.480 0.000 0.000 0.264 97 M C 1.958 178.276 176.300 0.029 0.000 1.073 97 M CA 1.115 56.392 55.300 -0.038 0.000 1.142 97 M CB -0.229 32.287 32.600 -0.141 0.000 1.358 97 M HN 0.023 nan 8.290 nan 0.000 0.422 98 L N 0.801 122.070 121.223 0.078 0.000 2.043 98 L HA -0.229 4.111 4.340 0.000 0.000 0.212 98 L C 2.061 179.068 176.870 0.229 0.000 1.075 98 L CA 2.203 57.132 54.840 0.148 0.000 0.752 98 L CB -1.062 41.122 42.059 0.210 0.000 0.891 98 L HN 0.440 nan 8.230 nan 0.000 0.432 99 H N -1.417 117.701 119.070 0.080 0.000 2.436 99 H HA 0.054 4.610 4.556 0.000 0.000 0.294 99 H C 2.310 177.677 175.328 0.064 0.000 1.048 99 H CA 1.278 57.391 56.048 0.108 0.000 1.353 99 H CB -0.153 29.640 29.762 0.052 0.000 1.414 99 H HN 0.289 nan 8.280 nan 0.000 0.536 100 R N 0.767 121.361 120.500 0.158 0.000 2.092 100 R HA -0.005 4.336 4.340 0.000 0.000 0.231 100 R C 0.889 177.240 176.300 0.084 0.000 1.119 100 R CA 0.838 56.991 56.100 0.089 0.000 0.970 100 R CB 0.281 30.611 30.300 0.050 0.000 0.864 100 R HN 0.109 nan 8.270 nan 0.000 0.440 101 R N 0.141 120.694 120.500 0.088 0.000 2.449 101 R HA 0.056 4.396 4.340 0.000 0.000 0.262 101 R C 1.020 177.385 176.300 0.109 0.000 1.006 101 R CA 0.492 56.649 56.100 0.095 0.000 1.104 101 R CB 0.769 31.121 30.300 0.086 0.000 1.206 101 R HN 0.299 nan 8.270 nan 0.000 0.538 102 S N -2.890 112.878 115.700 0.114 0.000 2.649 102 S HA 0.191 4.661 4.470 0.000 0.000 0.246 102 S C 1.192 175.848 174.600 0.094 0.000 1.057 102 S CA 0.420 58.697 58.200 0.128 0.000 1.051 102 S CB 1.077 64.398 63.200 0.202 0.000 1.018 102 S HN 0.309 nan 8.310 nan 0.000 0.569 103 G N 1.263 110.107 108.800 0.074 0.000 2.179 103 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 103 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 103 G C -0.127 174.787 174.900 0.023 0.000 0.990 103 G CA 0.056 45.183 45.100 0.045 0.000 0.646 103 G HN 0.541 nan 8.290 nan 0.000 0.517 104 L N 1.239 122.477 121.223 0.025 0.000 2.416 104 L HA 0.581 4.921 4.340 0.000 0.000 0.262 104 L C -1.715 175.192 176.870 0.062 0.000 1.093 104 L CA -2.420 52.421 54.840 0.002 0.000 0.801 104 L CB 0.557 42.558 42.059 -0.096 0.000 1.191 104 L HN -0.091 nan 8.230 nan 0.000 0.459 105 P HA 0.188 nan 4.420 nan 0.000 0.271 105 P C -1.013 176.323 177.300 0.060 0.000 1.216 105 P CA -0.357 62.768 63.100 0.041 0.000 0.776 105 P CB 0.485 32.195 31.700 0.017 0.000 0.881 106 R N 3.960 124.471 120.500 0.019 0.000 2.641 106 R HA 0.180 4.520 4.340 0.000 0.000 0.269 106 R C -1.462 174.778 176.300 -0.099 0.000 1.074 106 R CA -1.193 54.879 56.100 -0.047 0.000 1.133 106 R CB -0.523 29.751 30.300 -0.043 0.000 1.029 106 R HN 0.356 nan 8.270 nan 0.000 0.488 107 P HA -0.044 nan 4.420 nan 0.000 0.219 107 P C 0.623 177.858 177.300 -0.108 0.000 1.150 107 P CA 1.087 64.081 63.100 -0.176 0.000 0.814 107 P CB 0.294 31.821 31.700 -0.288 0.000 0.787 108 S N -0.423 115.216 115.700 -0.103 0.000 2.500 108 S HA -0.109 4.361 4.470 0.000 0.000 0.239 108 S C 1.021 175.594 174.600 -0.046 0.000 0.989 108 S CA 1.083 59.242 58.200 -0.068 0.000 0.951 108 S CB -0.896 62.267 63.200 -0.063 0.000 0.759 108 S HN 0.213 nan 8.310 nan 0.000 0.523 109 D N 1.474 121.848 120.400 -0.043 0.000 2.328 109 D HA 0.074 4.714 4.640 0.000 0.000 0.226 109 D C 0.261 176.549 176.300 -0.021 0.000 1.066 109 D CA 0.137 54.121 54.000 -0.026 0.000 0.861 109 D CB 0.147 40.936 40.800 -0.019 0.000 0.912 109 D HN 0.378 nan 8.370 nan 0.000 0.521 110 S N -0.287 115.398 115.700 -0.025 0.000 2.451 110 S HA 0.236 4.706 4.470 0.000 0.000 0.301 110 S C 0.936 175.529 174.600 -0.012 0.000 1.116 110 S CA -0.877 57.315 58.200 -0.015 0.000 1.093 110 S CB 2.455 65.648 63.200 -0.013 0.000 1.017 110 S HN -0.179 nan 8.310 nan 0.000 0.482 111 N N 3.403 122.100 118.700 -0.005 0.000 2.036 111 N HA -0.267 4.473 4.740 0.000 0.000 0.199 111 N C 1.948 177.456 175.510 -0.002 0.000 1.036 111 N CA 2.528 55.576 53.050 -0.003 0.000 0.870 111 N CB -0.760 37.728 38.487 0.001 0.000 1.055 111 N HN 0.884 nan 8.380 nan 0.000 0.436 112 A N -0.380 122.443 122.820 0.004 0.000 1.948 112 A HA -0.129 4.191 4.320 0.000 0.000 0.220 112 A C 2.500 180.085 177.584 0.002 0.000 1.177 112 A CA 1.910 53.952 52.037 0.009 0.000 0.636 112 A CB -0.900 18.113 19.000 0.021 0.000 0.815 112 A HN 0.238 nan 8.150 nan 0.000 0.449 113 V N -0.113 119.795 119.914 -0.008 0.000 2.488 113 V HA -0.162 3.958 4.120 0.000 0.000 0.246 113 V C 2.744 178.822 176.094 -0.027 0.000 1.046 113 V CA 2.110 64.397 62.300 -0.023 0.000 1.053 113 V CB -0.459 31.338 31.823 -0.043 0.000 0.679 113 V HN 0.621 nan 8.190 nan 0.000 0.458 114 S N 0.318 116.004 115.700 -0.023 0.000 2.355 114 S HA -0.099 4.371 4.470 0.000 0.000 0.222 114 S C 1.938 176.527 174.600 -0.018 0.000 1.031 114 S CA 1.333 59.519 58.200 -0.022 0.000 0.993 114 S CB -0.356 62.833 63.200 -0.018 0.000 0.859 114 S HN 0.440 nan 8.310 nan 0.000 0.453 115 L N 0.951 122.167 121.223 -0.012 0.000 2.017 115 L HA -0.070 4.270 4.340 0.000 0.000 0.208 115 L C 2.575 179.438 176.870 -0.012 0.000 1.073 115 L CA 1.014 55.848 54.840 -0.009 0.000 0.745 115 L CB -0.632 41.425 42.059 -0.003 0.000 0.894 115 L HN 0.217 nan 8.230 nan 0.000 0.432 116 V N -0.481 119.427 119.914 -0.011 0.000 2.407 116 V HA -0.317 3.803 4.120 0.000 0.000 0.248 116 V C 2.519 178.597 176.094 -0.027 0.000 1.055 116 V CA 1.626 63.917 62.300 -0.015 0.000 1.049 116 V CB -0.016 31.802 31.823 -0.008 0.000 0.662 116 V HN 0.348 nan 8.190 nan 0.000 0.455 117 M N -0.191 119.389 119.600 -0.032 0.000 2.117 117 M HA -0.130 4.350 4.480 0.000 0.000 0.262 117 M C 2.158 178.438 176.300 -0.034 0.000 1.065 117 M CA 1.850 57.126 55.300 -0.040 0.000 1.114 117 M CB -1.116 31.460 32.600 -0.040 0.000 1.361 117 M HN 0.244 nan 8.290 nan 0.000 0.408 118 R N -0.584 119.899 120.500 -0.027 0.000 2.082 118 R HA -0.212 4.128 4.340 0.000 0.000 0.234 118 R C 2.382 178.669 176.300 -0.022 0.000 1.136 118 R CA 2.215 58.302 56.100 -0.023 0.000 0.935 118 R CB -0.344 29.945 30.300 -0.018 0.000 0.842 118 R HN 0.453 nan 8.270 nan 0.000 0.430 119 R N 0.557 121.045 120.500 -0.020 0.000 2.080 119 R HA -0.155 4.185 4.340 0.000 0.000 0.236 119 R C 2.214 178.499 176.300 -0.024 0.000 1.137 119 R CA 2.157 58.246 56.100 -0.018 0.000 0.943 119 R CB -0.697 29.595 30.300 -0.014 0.000 0.846 119 R HN 0.302 nan 8.270 nan 0.000 0.431 120 I N 0.782 121.333 120.570 -0.031 0.000 2.151 120 I HA -0.349 3.821 4.170 0.000 0.000 0.243 120 I C 3.007 179.098 176.117 -0.043 0.000 1.080 120 I CA 1.913 63.188 61.300 -0.043 0.000 1.339 120 I CB -0.345 37.621 38.000 -0.058 0.000 1.039 120 I HN 0.387 nan 8.210 nan 0.000 0.409 121 R N 1.409 121.886 120.500 -0.039 0.000 2.073 121 R HA -0.261 4.079 4.340 0.000 0.000 0.234 121 R C 2.366 178.649 176.300 -0.030 0.000 1.134 121 R CA 2.141 58.219 56.100 -0.036 0.000 0.952 121 R CB -0.268 30.013 30.300 -0.032 0.000 0.850 121 R HN 0.222 nan 8.270 nan 0.000 0.433 122 K N 0.544 120.929 120.400 -0.025 0.000 2.032 122 K HA -0.189 4.131 4.320 0.000 0.000 0.209 122 K C 1.765 178.352 176.600 -0.021 0.000 1.048 122 K CA 2.110 58.385 56.287 -0.021 0.000 0.927 122 K CB -0.059 32.431 32.500 -0.017 0.000 0.712 122 K HN 0.365 nan 8.250 nan 0.000 0.441 123 E N 0.161 120.347 120.200 -0.023 0.000 2.110 123 E HA -0.186 4.164 4.350 0.000 0.000 0.193 123 E C 1.863 178.447 176.600 -0.027 0.000 0.988 123 E CA 1.240 57.626 56.400 -0.023 0.000 0.804 123 E CB -0.182 29.503 29.700 -0.025 0.000 0.745 123 E HN 0.386 nan 8.360 nan 0.000 0.458 124 N N 0.564 119.245 118.700 -0.032 0.000 2.135 124 N HA -0.097 4.643 4.740 0.000 0.000 0.186 124 N C 1.902 177.395 175.510 -0.028 0.000 1.027 124 N CA 0.659 53.688 53.050 -0.035 0.000 0.849 124 N CB -0.298 38.163 38.487 -0.044 0.000 1.002 124 N HN -0.068 nan 8.380 nan 0.000 0.425 125 V N 1.036 120.935 119.914 -0.025 0.000 2.453 125 V HA -0.190 3.930 4.120 0.000 0.000 0.252 125 V C 0.616 176.699 176.094 -0.018 0.000 1.068 125 V CA 1.557 63.845 62.300 -0.020 0.000 1.070 125 V CB -0.383 31.429 31.823 -0.019 0.000 0.664 125 V HN 0.275 nan 8.190 nan 0.000 0.461 126 D N -0.806 119.583 120.400 -0.018 0.000 2.434 126 D HA 0.381 5.021 4.640 0.000 0.000 0.232 126 D C 1.090 177.380 176.300 -0.016 0.000 1.166 126 D CA 0.795 54.786 54.000 -0.015 0.000 0.830 126 D CB 0.748 41.539 40.800 -0.015 0.000 0.960 126 D HN 0.450 nan 8.370 nan 0.000 0.497 127 A N -1.074 121.735 122.820 -0.018 0.000 2.600 127 A HA 0.535 4.855 4.320 0.000 0.000 0.252 127 A C 1.397 178.971 177.584 -0.017 0.000 1.200 127 A CA 0.371 52.398 52.037 -0.018 0.000 0.981 127 A CB 0.553 19.539 19.000 -0.023 0.000 1.207 127 A HN 0.123 nan 8.150 nan 0.000 0.577 128 G N 0.150 108.940 108.800 -0.016 0.000 2.131 128 G HA2 -0.198 3.762 3.960 0.000 0.000 0.201 128 G HA3 -0.198 3.762 3.960 0.000 0.000 0.201 128 G C -0.129 174.763 174.900 -0.013 0.000 1.000 128 G CA 0.221 45.313 45.100 -0.013 0.000 0.680 128 G HN 0.696 nan 8.290 nan 0.000 0.514 129 E N 0.984 121.174 120.200 -0.017 0.000 2.924 129 E HA 0.116 4.466 4.350 0.000 0.000 0.236 129 E C 0.496 177.091 176.600 -0.009 0.000 1.028 129 E CA 0.248 56.639 56.400 -0.017 0.000 0.952 129 E CB 0.274 29.960 29.700 -0.023 0.000 0.918 129 E HN 0.212 nan 8.360 nan 0.000 0.536 130 R N 3.139 123.637 120.500 -0.002 0.000 2.229 130 R HA 0.345 4.685 4.340 0.000 0.000 0.332 130 R C -0.665 175.648 176.300 0.022 0.000 0.989 130 R CA -0.689 55.416 56.100 0.009 0.000 0.842 130 R CB 1.395 31.702 30.300 0.013 0.000 1.119 130 R HN 0.492 nan 8.270 nan 0.000 0.456 131 A N 4.821 127.655 122.820 0.024 0.000 2.396 131 A HA 0.232 4.552 4.320 0.000 0.000 0.279 131 A C 0.224 177.848 177.584 0.067 0.000 1.165 131 A CA -0.245 51.816 52.037 0.041 0.000 0.824 131 A CB 0.247 19.265 19.000 0.029 0.000 1.100 131 A HN 0.444 nan 8.150 nan 0.000 0.516 132 K N 1.897 122.369 120.400 0.121 0.000 2.090 132 K HA 0.478 4.798 4.320 0.000 0.000 0.250 132 K C -0.282 176.387 176.600 0.115 0.000 1.004 132 K CA -0.335 56.057 56.287 0.175 0.000 0.919 132 K CB 1.056 33.773 32.500 0.362 0.000 1.045 132 K HN 0.898 nan 8.250 nan 0.000 0.471 133 Q N -0.923 118.779 119.800 -0.163 0.000 2.501 133 Q HA 0.629 4.969 4.340 0.000 0.000 0.288 133 Q C -1.200 174.177 176.000 -1.039 0.000 1.051 133 Q CA -1.134 54.440 55.803 -0.381 0.000 0.788 133 Q CB 1.309 30.017 28.738 -0.051 0.000 1.469 133 Q HN 0.583 nan 8.270 nan 0.000 0.416 134 A N 1.264 123.511 122.820 -0.955 0.000 2.531 134 A HA 0.185 4.505 4.320 0.000 0.000 0.236 134 A C -0.202 177.130 177.584 -0.420 0.000 1.062 134 A CA -0.377 51.176 52.037 -0.807 0.000 0.760 134 A CB -0.008 18.788 19.000 -0.341 0.000 0.995 134 A HN 0.737 nan 8.150 nan 0.000 0.501 135 L N 2.294 123.394 121.223 -0.206 0.000 2.462 135 L HA 0.318 4.658 4.340 0.000 0.000 0.272 135 L C 1.026 177.974 176.870 0.129 0.000 1.166 135 L CA -0.374 54.450 54.840 -0.027 0.000 0.880 135 L CB 0.440 42.480 42.059 -0.031 0.000 1.142 135 L HN 0.909 nan 8.230 nan 0.000 0.473 136 A N 5.165 128.045 122.820 0.099 0.000 2.507 136 A HA 0.058 4.379 4.320 0.000 0.000 0.235 136 A C -0.628 177.159 177.584 0.339 0.000 1.070 136 A CA 0.121 52.236 52.037 0.131 0.000 0.768 136 A CB 0.037 19.078 19.000 0.069 0.000 1.011 136 A HN 0.635 nan 8.150 nan 0.000 0.502 137 F N 1.880 121.834 119.950 0.008 0.000 2.691 137 F HA 0.340 4.867 4.527 0.000 0.000 0.371 137 F C 0.062 175.873 175.800 0.019 0.000 1.159 137 F CA -0.478 57.425 58.000 -0.163 0.000 1.174 137 F CB 0.672 39.412 39.000 -0.433 0.000 1.419 137 F HN 0.718 nan 8.300 nan 0.000 0.514 138 E N 2.924 122.996 120.200 -0.213 0.000 2.292 138 E HA 0.256 4.606 4.350 0.000 0.000 0.258 138 E C 0.797 177.135 176.600 -0.436 0.000 1.115 138 E CA -0.838 55.503 56.400 -0.098 0.000 0.929 138 E CB 1.272 30.985 29.700 0.022 0.000 1.161 138 E HN 0.608 nan 8.360 nan 0.000 0.453 139 R N 0.643 120.960 120.500 -0.305 0.000 2.119 139 R HA -0.214 4.126 4.340 0.000 0.000 0.246 139 R C 2.224 178.380 176.300 -0.239 0.000 1.146 139 R CA 2.723 58.603 56.100 -0.367 0.000 0.962 139 R CB -0.894 29.358 30.300 -0.081 0.000 0.863 139 R HN 0.759 nan 8.270 nan 0.000 0.442 140 T N -1.752 112.717 114.554 -0.141 0.000 2.803 140 T HA -0.159 4.191 4.350 0.000 0.000 0.269 140 T C 1.419 176.051 174.700 -0.112 0.000 1.052 140 T CA 1.699 63.750 62.100 -0.081 0.000 1.136 140 T CB -0.365 68.495 68.868 -0.013 0.000 0.864 140 T HN 0.329 nan 8.240 nan 0.000 0.467 141 D N -0.100 120.157 120.400 -0.238 0.000 2.137 141 D HA 0.024 4.664 4.640 0.000 0.000 0.202 141 D C 1.683 177.737 176.300 -0.409 0.000 0.970 141 D CA 0.749 54.563 54.000 -0.310 0.000 0.837 141 D CB -0.328 40.143 40.800 -0.549 0.000 0.981 141 D HN 0.393 nan 8.370 nan 0.000 0.475 142 F N 2.511 121.966 119.950 -0.826 0.000 2.113 142 F HA -0.150 4.377 4.527 0.000 0.000 0.297 142 F C 1.832 177.493 175.800 -0.232 0.000 1.103 142 F CA 1.170 58.863 58.000 -0.511 0.000 1.248 142 F CB -0.279 38.321 39.000 -0.667 0.000 0.999 142 F HN -0.218 nan 8.300 nan 0.000 0.475 143 D N -0.101 120.135 120.400 -0.273 0.000 2.092 143 D HA -0.248 4.392 4.640 0.000 0.000 0.193 143 D C 2.245 178.433 176.300 -0.186 0.000 0.994 143 D CA 1.628 55.468 54.000 -0.266 0.000 0.828 143 D CB -0.652 40.055 40.800 -0.155 0.000 0.963 143 D HN 0.468 nan 8.370 nan 0.000 0.450 144 Q N 0.464 120.199 119.800 -0.109 0.000 2.135 144 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 144 Q C 1.992 177.974 176.000 -0.029 0.000 0.981 144 Q CA 1.259 57.032 55.803 -0.050 0.000 0.856 144 Q CB 0.129 28.869 28.738 0.002 0.000 0.902 144 Q HN 0.102 nan 8.270 nan 0.000 0.425 145 V N 0.714 120.626 119.914 -0.004 0.000 2.323 145 V HA -0.189 3.932 4.120 0.000 0.000 0.244 145 V C 2.502 178.568 176.094 -0.046 0.000 1.041 145 V CA 1.844 64.177 62.300 0.055 0.000 1.025 145 V CB -0.690 31.250 31.823 0.195 0.000 0.656 145 V HN 0.363 nan 8.190 nan 0.000 0.451 146 R N 0.278 120.662 120.500 -0.192 0.000 2.117 146 R HA -0.208 4.132 4.340 0.000 0.000 0.243 146 R C 2.693 178.901 176.300 -0.153 0.000 1.143 146 R CA 1.901 57.836 56.100 -0.276 0.000 0.968 146 R CB -0.440 29.542 30.300 -0.530 0.000 0.863 146 R HN 0.617 nan 8.270 nan 0.000 0.444 147 S N 0.443 116.069 115.700 -0.124 0.000 2.356 147 S HA -0.118 4.352 4.470 0.000 0.000 0.223 147 S C 1.889 176.459 174.600 -0.050 0.000 1.032 147 S CA 0.947 59.099 58.200 -0.080 0.000 1.005 147 S CB -0.197 62.961 63.200 -0.069 0.000 0.867 147 S HN 0.351 nan 8.310 nan 0.000 0.449 148 L N 0.078 121.280 121.223 -0.035 0.000 2.622 148 L HA 0.228 4.568 4.340 0.000 0.000 0.233 148 L C 1.876 178.741 176.870 -0.008 0.000 1.156 148 L CA 0.565 55.395 54.840 -0.017 0.000 0.866 148 L CB -0.177 41.879 42.059 -0.005 0.000 0.980 148 L HN 0.485 nan 8.230 nan 0.000 0.448 149 M N -2.497 117.094 119.600 -0.016 0.000 2.195 149 M HA 0.027 4.507 4.480 0.000 0.000 0.243 149 M C 1.713 178.012 176.300 -0.003 0.000 1.313 149 M CA 0.117 55.415 55.300 -0.003 0.000 1.077 149 M CB 0.169 32.776 32.600 0.012 0.000 1.664 149 M HN 0.051 nan 8.290 nan 0.000 0.584 150 E N 1.538 121.725 120.200 -0.023 0.000 2.339 150 E HA -0.197 4.153 4.350 0.000 0.000 0.201 150 E C 0.228 176.829 176.600 0.001 0.000 1.015 150 E CA 1.595 57.986 56.400 -0.014 0.000 0.841 150 E CB -0.850 28.825 29.700 -0.041 0.000 0.754 150 E HN 0.607 nan 8.360 nan 0.000 0.508 151 N N 0.589 119.288 118.700 -0.001 0.000 2.279 151 N HA 0.031 4.771 4.740 0.000 0.000 0.226 151 N C -0.811 174.707 175.510 0.014 0.000 1.126 151 N CA -0.012 53.041 53.050 0.005 0.000 0.846 151 N CB 1.319 39.805 38.487 -0.002 0.000 1.050 151 N HN -0.016 nan 8.380 nan 0.000 0.502 152 S N 0.808 116.521 115.700 0.022 0.000 2.429 152 S HA 0.062 4.532 4.470 0.000 0.000 0.302 152 S C 0.892 175.518 174.600 0.043 0.000 1.115 152 S CA -0.850 57.367 58.200 0.029 0.000 1.095 152 S CB 0.622 63.840 63.200 0.030 0.000 0.987 152 S HN 0.313 nan 8.310 nan 0.000 0.474 153 D N 4.520 124.944 120.400 0.039 0.000 2.224 153 D HA -0.112 4.528 4.640 0.000 0.000 0.205 153 D C 0.098 176.435 176.300 0.061 0.000 0.965 153 D CA 0.267 54.295 54.000 0.046 0.000 0.852 153 D CB -0.205 40.615 40.800 0.034 0.000 0.947 153 D HN 0.507 nan 8.370 nan 0.000 0.494 154 R N 0.765 121.300 120.500 0.058 0.000 2.485 154 R HA -0.059 4.281 4.340 0.000 0.000 0.304 154 R C 1.317 177.681 176.300 0.108 0.000 0.934 154 R CA -0.135 56.006 56.100 0.069 0.000 1.102 154 R CB 0.262 30.594 30.300 0.053 0.000 0.906 154 R HN 0.254 nan 8.270 nan 0.000 0.407 155 C N 3.151 122.529 119.300 0.131 0.000 2.398 155 C HA -0.210 4.251 4.460 0.000 0.000 0.276 155 C C 2.627 177.773 174.990 0.260 0.000 1.222 155 C CA 1.354 60.507 59.018 0.225 0.000 1.746 155 C CB -0.545 27.320 27.740 0.209 0.000 2.039 155 C HN 0.853 nan 8.230 nan 0.000 0.470 156 Q N -0.262 119.623 119.800 0.142 0.000 2.224 156 Q HA -0.149 4.192 4.340 0.000 0.000 0.203 156 Q C 1.523 177.527 176.000 0.007 0.000 0.970 156 Q CA 1.978 57.810 55.803 0.049 0.000 0.865 156 Q CB -0.094 28.654 28.738 0.018 0.000 0.922 156 Q HN 0.672 nan 8.270 nan 0.000 0.445 157 D N -0.223 120.204 120.400 0.046 0.000 2.123 157 D HA -0.124 4.516 4.640 0.000 0.000 0.200 157 D C 1.748 178.080 176.300 0.054 0.000 0.976 157 D CA 1.265 55.286 54.000 0.034 0.000 0.831 157 D CB -0.132 40.693 40.800 0.041 0.000 0.974 157 D HN 0.497 nan 8.370 nan 0.000 0.469 158 I N -0.659 119.982 120.570 0.120 0.000 2.179 158 I HA -0.198 3.972 4.170 0.000 0.000 0.242 158 I C 2.250 178.462 176.117 0.157 0.000 1.088 158 I CA 1.372 62.781 61.300 0.182 0.000 1.357 158 I CB -0.186 37.970 38.000 0.260 0.000 1.051 158 I HN -0.160 nan 8.210 nan 0.000 0.409 159 R N 1.041 121.551 120.500 0.017 0.000 2.081 159 R HA -0.175 4.165 4.340 0.000 0.000 0.235 159 R C 1.811 177.895 176.300 -0.360 0.000 1.131 159 R CA 2.072 57.814 56.100 -0.597 0.000 0.960 159 R CB -0.436 28.983 30.300 -1.468 0.000 0.856 159 R HN 0.465 nan 8.270 nan 0.000 0.436 160 N N 0.607 119.163 118.700 -0.240 0.000 2.520 160 N HA -0.099 4.641 4.740 0.000 0.000 0.185 160 N C 1.517 176.995 175.510 -0.054 0.000 1.068 160 N CA 0.578 53.513 53.050 -0.192 0.000 0.911 160 N CB -0.003 38.387 38.487 -0.160 0.000 0.961 160 N HN 0.299 nan 8.380 nan 0.000 0.446 161 L N -0.125 121.109 121.223 0.019 0.000 2.145 161 L HA 0.080 4.420 4.340 0.000 0.000 0.201 161 L C 2.163 179.140 176.870 0.179 0.000 1.075 161 L CA 0.595 55.501 54.840 0.111 0.000 0.773 161 L CB -0.417 41.702 42.059 0.101 0.000 0.936 161 L HN 0.096 nan 8.230 nan 0.000 0.451 162 A N 0.047 122.981 122.820 0.190 0.000 1.917 162 A HA -0.327 3.993 4.320 0.000 0.000 0.219 162 A C 2.112 179.852 177.584 0.261 0.000 1.182 162 A CA 1.978 54.187 52.037 0.287 0.000 0.633 162 A CB -0.953 18.288 19.000 0.400 0.000 0.819 162 A HN 0.447 nan 8.150 nan 0.000 0.448 163 F N 0.466 120.346 119.950 -0.116 0.000 2.075 163 F HA -0.126 4.401 4.527 0.000 0.000 0.297 163 F C 1.884 177.488 175.800 -0.325 0.000 1.113 163 F CA 1.900 59.630 58.000 -0.450 0.000 1.218 163 F CB -0.334 38.174 39.000 -0.820 0.000 0.984 163 F HN 0.135 nan 8.300 nan 0.000 0.472 164 L N -0.234 120.809 121.223 -0.299 0.000 2.275 164 L HA -0.072 4.268 4.340 0.000 0.000 0.215 164 L C 2.653 179.294 176.870 -0.381 0.000 1.119 164 L CA 0.890 55.457 54.840 -0.455 0.000 0.790 164 L CB -1.395 40.520 42.059 -0.240 0.000 0.919 164 L HN 0.355 nan 8.230 nan 0.000 0.443 165 G N 0.533 109.247 108.800 -0.144 0.000 2.424 165 G HA2 -0.160 3.800 3.960 0.000 0.000 0.214 165 G HA3 -0.160 3.800 3.960 0.000 0.000 0.214 165 G C 1.489 176.301 174.900 -0.147 0.000 1.202 165 G CA 0.339 45.371 45.100 -0.113 0.000 0.793 165 G HN 0.285 nan 8.290 nan 0.000 0.534 166 I N 1.504 122.017 120.570 -0.095 0.000 2.916 166 I HA -0.032 4.138 4.170 0.000 0.000 0.267 166 I C 2.856 178.838 176.117 -0.225 0.000 1.263 166 I CA 0.545 61.797 61.300 -0.079 0.000 1.471 166 I CB 0.061 38.117 38.000 0.093 0.000 1.089 166 I HN 0.274 nan 8.210 nan 0.000 0.468 167 A N -0.077 122.503 122.820 -0.399 0.000 1.924 167 A HA -0.126 4.194 4.320 0.000 0.000 0.211 167 A C 2.123 179.595 177.584 -0.186 0.000 1.198 167 A CA 0.510 52.316 52.037 -0.385 0.000 0.657 167 A CB -0.498 18.130 19.000 -0.619 0.000 0.852 167 A HN 0.408 nan 8.150 nan 0.000 0.454 168 Y N 0.877 120.999 120.300 -0.297 0.000 2.177 168 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 168 Y C 2.191 177.969 175.900 -0.203 0.000 1.117 168 Y CA 1.890 59.852 58.100 -0.229 0.000 1.114 168 Y CB -0.474 37.779 38.460 -0.345 0.000 1.017 168 Y HN 0.413 nan 8.280 nan 0.000 0.505 169 N N -0.935 117.725 118.700 -0.066 0.000 2.258 169 N HA -0.223 4.517 4.740 0.000 0.000 0.187 169 N C 1.538 176.971 175.510 -0.129 0.000 1.012 169 N CA 2.228 55.243 53.050 -0.060 0.000 0.870 169 N CB -0.192 38.305 38.487 0.017 0.000 0.977 169 N HN 0.563 nan 8.380 nan 0.000 0.434 170 T N -3.117 111.351 114.554 -0.143 0.000 2.969 170 T HA 0.171 4.521 4.350 0.000 0.000 0.250 170 T C 0.874 175.480 174.700 -0.157 0.000 1.021 170 T CA 0.282 62.307 62.100 -0.125 0.000 1.003 170 T CB 0.089 68.913 68.868 -0.074 0.000 1.040 170 T HN 0.100 nan 8.240 nan 0.000 0.492 171 L N -0.141 120.965 121.223 -0.195 0.000 4.496 171 L HA -0.105 4.235 4.340 0.000 0.000 0.419 171 L C 0.277 177.009 176.870 -0.231 0.000 1.139 171 L CA 0.297 55.008 54.840 -0.216 0.000 0.975 171 L CB -2.046 39.890 42.059 -0.205 0.000 2.099 171 L HN 0.453 nan 8.230 nan 0.000 0.818 172 L N 0.192 121.312 121.223 -0.171 0.000 2.439 172 L HA 0.196 4.536 4.340 0.000 0.000 0.269 172 L C 1.259 178.061 176.870 -0.113 0.000 1.179 172 L CA -0.016 54.745 54.840 -0.131 0.000 0.828 172 L CB 0.587 42.604 42.059 -0.070 0.000 1.106 172 L HN 0.139 nan 8.230 nan 0.000 0.467 173 R N 2.547 123.001 120.500 -0.077 0.000 2.582 173 R HA 0.120 4.460 4.340 0.000 0.000 0.271 173 R C 1.401 177.748 176.300 0.078 0.000 1.078 173 R CA -0.287 55.817 56.100 0.007 0.000 1.127 173 R CB 0.552 30.879 30.300 0.046 0.000 1.038 173 R HN 0.634 nan 8.270 nan 0.000 0.500 174 I N -0.448 120.209 120.570 0.145 0.000 2.151 174 I HA -0.236 3.934 4.170 0.000 0.000 0.243 174 I C 1.931 178.127 176.117 0.131 0.000 1.080 174 I CA 1.887 63.292 61.300 0.174 0.000 1.339 174 I CB -0.541 37.581 38.000 0.205 0.000 1.039 174 I HN 0.613 nan 8.210 nan 0.000 0.409 175 A N 0.511 123.393 122.820 0.104 0.000 2.125 175 A HA -0.148 4.172 4.320 0.000 0.000 0.219 175 A C 2.184 179.821 177.584 0.088 0.000 1.156 175 A CA 1.694 53.785 52.037 0.091 0.000 0.671 175 A CB -0.658 18.396 19.000 0.091 0.000 0.794 175 A HN 0.677 nan 8.150 nan 0.000 0.459 176 E N -0.851 119.400 120.200 0.085 0.000 2.140 176 E HA 0.004 4.354 4.350 0.000 0.000 0.191 176 E C 1.551 178.217 176.600 0.110 0.000 0.973 176 E CA 0.672 57.118 56.400 0.078 0.000 0.829 176 E CB -0.099 29.625 29.700 0.040 0.000 0.781 176 E HN 0.632 nan 8.360 nan 0.000 0.466 177 I N 1.263 121.917 120.570 0.139 0.000 2.439 177 I HA -0.181 3.989 4.170 0.000 0.000 0.251 177 I C 2.324 178.600 176.117 0.265 0.000 1.139 177 I CA 0.767 62.198 61.300 0.219 0.000 1.438 177 I CB -0.145 38.017 38.000 0.269 0.000 1.085 177 I HN 0.041 nan 8.210 nan 0.000 0.427 178 A N 0.462 123.389 122.820 0.178 0.000 1.902 178 A HA -0.224 4.096 4.320 0.000 0.000 0.217 178 A C 2.458 180.089 177.584 0.077 0.000 1.181 178 A CA 1.558 53.651 52.037 0.094 0.000 0.623 178 A CB -0.574 18.433 19.000 0.013 0.000 0.818 178 A HN 0.291 nan 8.150 nan 0.000 0.443 179 R N -0.554 120.029 120.500 0.137 0.000 2.120 179 R HA -0.016 4.324 4.340 0.000 0.000 0.234 179 R C -0.008 176.509 176.300 0.362 0.000 1.123 179 R CA 0.451 56.697 56.100 0.244 0.000 0.975 179 R CB -0.551 29.844 30.300 0.159 0.000 0.866 179 R HN 0.565 nan 8.270 nan 0.000 0.446 180 I N 2.048 122.775 120.570 0.262 0.000 2.906 180 I HA -0.162 4.008 4.170 0.000 0.000 0.301 180 I C 0.631 176.878 176.117 0.217 0.000 1.221 180 I CA 0.829 62.247 61.300 0.197 0.000 1.435 180 I CB 0.152 38.250 38.000 0.163 0.000 1.345 180 I HN 0.074 nan 8.210 nan 0.000 0.558 181 R N 3.745 124.274 120.500 0.048 0.000 2.782 181 R HA 0.433 4.773 4.340 0.000 0.000 0.258 181 R C 0.806 177.087 176.300 -0.032 0.000 1.055 181 R CA -0.823 55.250 56.100 -0.045 0.000 1.065 181 R CB 1.440 31.630 30.300 -0.183 0.000 1.172 181 R HN 0.416 nan 8.270 nan 0.000 0.510 182 V N 1.299 121.186 119.914 -0.045 0.000 2.871 182 V HA -0.129 3.991 4.120 0.000 0.000 0.256 182 V C 1.245 177.315 176.094 -0.040 0.000 1.082 182 V CA 1.466 63.742 62.300 -0.039 0.000 1.105 182 V CB -0.421 31.377 31.823 -0.041 0.000 0.713 182 V HN 0.659 nan 8.190 nan 0.000 0.473 183 K N -0.435 119.932 120.400 -0.055 0.000 2.665 183 K HA 0.064 4.384 4.320 0.000 0.000 0.214 183 K C 0.043 176.617 176.600 -0.043 0.000 1.032 183 K CA 0.760 57.018 56.287 -0.048 0.000 1.198 183 K CB -0.066 32.397 32.500 -0.061 0.000 0.941 183 K HN 0.223 nan 8.250 nan 0.000 0.491 184 D N 0.144 120.521 120.400 -0.038 0.000 2.527 184 D HA 0.260 4.901 4.640 0.000 0.000 0.224 184 D C -0.447 175.859 176.300 0.009 0.000 1.217 184 D CA -0.145 53.833 54.000 -0.036 0.000 0.819 184 D CB 0.452 41.209 40.800 -0.072 0.000 1.061 184 D HN 0.266 nan 8.370 nan 0.000 0.515 185 I N 0.630 121.205 120.570 0.009 0.000 2.603 185 I HA 0.357 4.527 4.170 0.000 0.000 0.300 185 I C 0.424 176.554 176.117 0.022 0.000 1.017 185 I CA -0.487 60.825 61.300 0.020 0.000 1.098 185 I CB 1.983 39.989 38.000 0.009 0.000 1.279 185 I HN -0.197 nan 8.210 nan 0.000 0.437 186 S N 4.311 120.028 115.700 0.028 0.000 2.855 186 S HA 0.612 5.082 4.470 0.000 0.000 0.308 186 S C 0.312 174.924 174.600 0.020 0.000 1.077 186 S CA -0.800 57.414 58.200 0.023 0.000 0.896 186 S CB 1.729 64.945 63.200 0.028 0.000 1.339 186 S HN 0.484 nan 8.310 nan 0.000 0.602 187 R N 0.465 120.975 120.500 0.018 0.000 2.521 187 R HA 0.352 4.692 4.340 0.000 0.000 0.289 187 R C 0.253 176.563 176.300 0.018 0.000 0.936 187 R CA 0.014 56.124 56.100 0.017 0.000 1.089 187 R CB -0.514 29.794 30.300 0.013 0.000 1.348 187 R HN 0.892 nan 8.270 nan 0.000 0.536 188 T N 1.594 116.158 114.554 0.017 0.000 2.439 188 T HA -0.242 4.108 4.350 0.000 0.000 0.220 188 T C 0.071 174.781 174.700 0.016 0.000 0.978 188 T CA 1.342 63.451 62.100 0.015 0.000 1.282 188 T CB 0.017 68.894 68.868 0.016 0.000 1.010 188 T HN 0.560 nan 8.240 nan 0.000 0.402 189 D N 1.910 122.317 120.400 0.013 0.000 2.964 189 D HA -0.189 4.452 4.640 0.000 0.000 0.226 189 D C 0.773 177.082 176.300 0.015 0.000 1.187 189 D CA 2.652 56.660 54.000 0.013 0.000 0.787 189 D CB -1.360 39.447 40.800 0.013 0.000 1.085 189 D HN 1.391 nan 8.370 nan 0.000 0.413 190 G N -2.901 105.908 108.800 0.016 0.000 2.334 190 G HA2 0.419 4.379 3.960 0.000 0.000 0.222 190 G HA3 0.419 4.379 3.960 0.000 0.000 0.222 190 G C 0.830 175.742 174.900 0.020 0.000 1.077 190 G CA 0.480 45.590 45.100 0.017 0.000 0.861 190 G HN 1.117 nan 8.290 nan 0.000 0.508 191 G N -0.833 107.979 108.800 0.020 0.000 2.162 191 G HA2 -0.265 3.696 3.960 0.000 0.000 0.260 191 G HA3 -0.265 3.696 3.960 0.000 0.000 0.260 191 G C 1.181 176.099 174.900 0.029 0.000 0.976 191 G CA 1.309 46.422 45.100 0.022 0.000 0.655 191 G HN 0.762 nan 8.290 nan 0.000 0.533 192 R N -0.601 119.917 120.500 0.029 0.000 0.587 192 R HA 0.787 5.127 4.340 0.000 0.000 0.048 192 R C 1.083 177.404 176.300 0.035 0.000 0.448 192 R CA 0.638 56.759 56.100 0.035 0.000 2.164 192 R CB -0.228 30.090 30.300 0.031 0.000 0.482 192 R HN 0.736 nan 8.270 nan 0.000 0.806 193 M N -1.086 118.534 119.600 0.034 0.000 2.816 193 M HA 0.151 4.631 4.480 0.000 0.000 0.220 193 M C -2.014 174.306 176.300 0.035 0.000 0.755 193 M CA -0.047 55.274 55.300 0.034 0.000 0.874 193 M CB 0.609 33.232 32.600 0.039 0.000 1.642 193 M HN 0.187 nan 8.290 nan 0.000 0.608 194 L N 4.275 125.518 121.223 0.034 0.000 2.342 194 L HA 0.694 5.034 4.340 0.000 0.000 0.271 194 L C -0.975 175.924 176.870 0.049 0.000 1.008 194 L CA -0.839 54.025 54.840 0.038 0.000 0.818 194 L CB 2.222 44.301 42.059 0.034 0.000 1.296 194 L HN 0.620 nan 8.230 nan 0.000 0.427 195 I N 2.002 122.606 120.570 0.057 0.000 2.502 195 I HA 0.157 4.327 4.170 0.000 0.000 0.276 195 I C 0.003 176.185 176.117 0.108 0.000 1.057 195 I CA -0.453 60.886 61.300 0.066 0.000 1.163 195 I CB 0.788 38.819 38.000 0.052 0.000 1.288 195 I HN 0.607 nan 8.210 nan 0.000 0.479 196 H N 6.700 125.775 119.070 0.010 0.000 3.046 196 H HA 0.138 4.694 4.556 0.000 0.000 0.303 196 H C -0.031 175.304 175.328 0.012 0.000 1.002 196 H CA -0.273 55.780 56.048 0.007 0.000 1.460 196 H CB 1.106 30.871 29.762 0.004 0.000 1.493 196 H HN 0.710 nan 8.280 nan 0.000 0.559 197 I N 2.908 123.644 120.570 0.277 0.000 5.339 197 I HA 0.635 4.805 4.170 0.000 0.000 0.166 197 I C 0.412 176.597 176.117 0.114 0.000 1.188 197 I CA -0.054 61.309 61.300 0.105 0.000 1.788 197 I CB 0.907 38.939 38.000 0.054 0.000 1.416 197 I HN 0.695 nan 8.210 nan 0.000 0.520 198 G N 0.937 109.788 108.800 0.085 0.000 3.112 198 G HA2 0.134 4.094 3.960 0.000 0.000 0.234 198 G HA3 0.134 4.094 3.960 0.000 0.000 0.234 198 G C -0.219 174.702 174.900 0.036 0.000 3.847 198 G CA -0.393 44.751 45.100 0.073 0.000 0.449 198 G HN 0.726 nan 8.290 nan 0.000 0.332 199 R N 0.023 120.535 120.500 0.019 0.000 2.466 199 R HA 0.236 4.576 4.340 0.000 0.000 0.279 199 R C 0.342 176.634 176.300 -0.013 0.000 0.976 199 R CA 0.309 56.403 56.100 -0.010 0.000 1.081 199 R CB 0.173 30.445 30.300 -0.047 0.000 1.215 199 R HN 0.481 nan 8.270 nan 0.000 0.546 200 T N -1.851 112.707 114.554 0.006 0.000 2.924 200 T HA 0.535 4.885 4.350 0.000 0.000 0.291 200 T C -0.114 174.596 174.700 0.017 0.000 1.045 200 T CA -0.891 61.212 62.100 0.006 0.000 1.015 200 T CB 2.541 71.414 68.868 0.008 0.000 1.103 200 T HN -0.029 nan 8.240 nan 0.000 0.496 201 K N 0.922 121.332 120.400 0.015 0.000 3.099 201 K HA 0.295 4.615 4.320 0.000 0.000 0.197 201 K C -0.307 176.302 176.600 0.015 0.000 1.114 201 K CA -0.236 56.062 56.287 0.020 0.000 1.024 201 K CB 0.567 33.082 32.500 0.025 0.000 0.711 201 K HN 0.971 nan 8.250 nan 0.000 0.432 202 T N -1.644 112.917 114.554 0.012 0.000 2.797 202 T HA 0.275 4.625 4.350 0.000 0.000 0.279 202 T C 0.997 175.702 174.700 0.009 0.000 0.991 202 T CA -0.840 61.266 62.100 0.010 0.000 0.979 202 T CB 1.290 70.163 68.868 0.009 0.000 0.943 202 T HN 0.132 nan 8.240 nan 0.000 0.444 203 L N 4.782 126.009 121.223 0.006 0.000 2.017 203 L HA 0.090 4.431 4.340 0.000 0.000 0.208 203 L C 1.333 178.206 176.870 0.005 0.000 1.073 203 L CA 1.795 56.638 54.840 0.005 0.000 0.745 203 L CB -0.117 41.943 42.059 0.002 0.000 0.894 203 L HN 0.729 nan 8.230 nan 0.000 0.432 204 V N -1.253 118.664 119.914 0.004 0.000 2.525 204 V HA 0.309 4.429 4.120 0.000 0.000 0.326 204 V C 0.718 176.815 176.094 0.005 0.000 1.477 204 V CA 0.226 62.529 62.300 0.004 0.000 1.579 204 V CB -0.838 30.986 31.823 0.003 0.000 1.489 204 V HN 0.364 nan 8.190 nan 0.000 0.541 205 S N 0.909 116.612 115.700 0.006 0.000 3.657 205 S HA 0.545 5.015 4.470 0.000 0.000 0.183 205 S C 0.741 175.344 174.600 0.005 0.000 0.995 205 S CA 0.589 58.793 58.200 0.006 0.000 1.333 205 S CB 1.396 64.600 63.200 0.007 0.000 1.197 205 S HN 0.813 nan 8.310 nan 0.000 0.856 206 T N -1.128 113.430 114.554 0.007 0.000 2.887 206 T HA 0.790 5.140 4.350 0.000 0.000 0.292 206 T C 0.380 175.090 174.700 0.017 0.000 1.087 206 T CA 0.059 62.164 62.100 0.008 0.000 1.009 206 T CB 1.406 70.278 68.868 0.008 0.000 1.203 206 T HN 0.384 nan 8.240 nan 0.000 0.518 207 A N 0.549 123.380 122.820 0.017 0.000 1.973 207 A HA 0.797 5.117 4.320 0.000 0.000 0.210 207 A C 1.224 178.862 177.584 0.091 0.000 1.200 207 A CA 0.857 52.917 52.037 0.038 0.000 0.707 207 A CB -0.577 18.433 19.000 0.015 0.000 0.862 207 A HN 1.695 nan 8.150 nan 0.000 0.461 208 G N -2.535 106.303 108.800 0.065 0.000 2.342 208 G HA2 0.489 4.449 3.960 0.000 0.000 0.297 208 G HA3 0.489 4.449 3.960 0.000 0.000 0.297 208 G C -1.525 173.398 174.900 0.039 0.000 1.313 208 G CA 0.302 45.488 45.100 0.143 0.000 0.830 208 G HN 0.896 nan 8.290 nan 0.000 0.506 209 V N -1.135 118.836 119.914 0.095 0.000 3.080 209 V HA 0.900 5.020 4.120 0.000 0.000 0.311 209 V C -1.483 174.640 176.094 0.049 0.000 1.389 209 V CA -0.706 61.608 62.300 0.024 0.000 1.049 209 V CB 2.270 34.104 31.823 0.019 0.000 1.078 209 V HN 1.035 nan 8.190 nan 0.000 0.468 210 E N 1.447 121.659 120.200 0.021 0.000 2.246 210 E HA 0.501 4.852 4.350 0.000 0.000 0.266 210 E C -1.443 175.171 176.600 0.023 0.000 0.880 210 E CA -0.621 55.799 56.400 0.033 0.000 0.762 210 E CB 1.500 31.206 29.700 0.010 0.000 1.180 210 E HN 0.405 nan 8.360 nan 0.000 0.416 211 K N 2.041 122.459 120.400 0.030 0.000 2.244 211 K HA 0.693 5.013 4.320 0.000 0.000 0.260 211 K C -0.959 175.654 176.600 0.021 0.000 0.951 211 K CA -0.684 55.611 56.287 0.014 0.000 0.826 211 K CB 1.850 34.353 32.500 0.006 0.000 1.108 211 K HN 0.572 nan 8.250 nan 0.000 0.433 212 A N 3.564 126.394 122.820 0.016 0.000 2.288 212 A HA 0.877 5.197 4.320 0.000 0.000 0.328 212 A C -0.627 176.975 177.584 0.030 0.000 1.123 212 A CA -0.678 51.374 52.037 0.024 0.000 0.861 212 A CB 0.720 19.733 19.000 0.022 0.000 1.272 212 A HN 0.602 nan 8.150 nan 0.000 0.490 213 L N -0.273 120.975 121.223 0.042 0.000 2.327 213 L HA 0.609 4.949 4.340 0.000 0.000 0.258 213 L C 0.256 177.165 176.870 0.065 0.000 1.024 213 L CA -0.857 54.018 54.840 0.058 0.000 0.825 213 L CB 1.969 44.069 42.059 0.069 0.000 1.386 213 L HN 0.736 nan 8.230 nan 0.000 0.417 214 S N 0.249 116.000 115.700 0.086 0.000 2.495 214 S HA 0.303 4.773 4.470 0.000 0.000 0.273 214 S C 0.444 175.094 174.600 0.082 0.000 1.156 214 S CA -0.605 57.647 58.200 0.086 0.000 1.032 214 S CB 0.622 63.889 63.200 0.111 0.000 1.160 214 S HN 0.587 nan 8.310 nan 0.000 0.489 215 L N 1.217 122.485 121.223 0.075 0.000 2.446 215 L HA 0.325 4.665 4.340 0.000 0.000 0.219 215 L C 1.621 178.537 176.870 0.078 0.000 1.116 215 L CA 1.150 56.027 54.840 0.063 0.000 0.844 215 L CB -1.552 40.535 42.059 0.045 0.000 0.970 215 L HN 0.716 nan 8.230 nan 0.000 0.457 216 G N -0.049 108.816 108.800 0.109 0.000 2.707 216 G HA2 -0.117 3.843 3.960 0.000 0.000 0.204 216 G HA3 -0.117 3.843 3.960 0.000 0.000 0.204 216 G C 1.498 176.506 174.900 0.181 0.000 1.435 216 G CA 1.678 46.868 45.100 0.151 0.000 0.890 216 G HN 0.343 nan 8.290 nan 0.000 0.552 217 V N -0.096 119.957 119.914 0.232 0.000 2.218 217 V HA -0.295 3.825 4.120 0.000 0.000 0.251 217 V C 2.512 178.695 176.094 0.148 0.000 1.057 217 V CA 3.886 66.305 62.300 0.199 0.000 1.022 217 V CB -1.554 30.382 31.823 0.188 0.000 0.645 217 V HN 0.497 nan 8.190 nan 0.000 0.451 218 T N -0.967 113.654 114.554 0.112 0.000 2.649 218 T HA -0.341 4.009 4.350 0.000 0.000 0.268 218 T C 1.888 176.644 174.700 0.093 0.000 1.036 218 T CA 2.703 64.857 62.100 0.090 0.000 1.157 218 T CB -0.428 68.481 68.868 0.068 0.000 0.861 218 T HN 0.639 nan 8.240 nan 0.000 0.445 219 K N 0.556 121.010 120.400 0.091 0.000 1.978 219 K HA 0.034 4.354 4.320 0.000 0.000 0.214 219 K C 2.175 178.839 176.600 0.106 0.000 1.049 219 K CA 1.472 57.808 56.287 0.083 0.000 0.939 219 K CB -0.965 31.575 32.500 0.067 0.000 0.721 219 K HN 0.396 nan 8.250 nan 0.000 0.441 220 L N 0.139 121.438 121.223 0.127 0.000 2.051 220 L HA -0.217 4.123 4.340 0.000 0.000 0.214 220 L C 1.943 178.931 176.870 0.197 0.000 1.076 220 L CA 1.135 56.070 54.840 0.157 0.000 0.758 220 L CB -0.902 41.266 42.059 0.183 0.000 0.890 220 L HN -0.061 nan 8.230 nan 0.000 0.433 221 V N -0.456 119.569 119.914 0.186 0.000 3.488 221 V HA -0.133 3.987 4.120 0.000 0.000 0.273 221 V C 2.091 178.272 176.094 0.145 0.000 1.209 221 V CA 1.148 63.563 62.300 0.192 0.000 1.179 221 V CB -0.942 30.971 31.823 0.149 0.000 0.842 221 V HN 0.469 nan 8.190 nan 0.000 0.515 222 E N 0.188 120.462 120.200 0.123 0.000 2.152 222 E HA 0.018 4.368 4.350 0.000 0.000 0.195 222 E C 2.246 178.891 176.600 0.075 0.000 0.934 222 E CA 0.057 56.502 56.400 0.074 0.000 0.869 222 E CB 0.056 29.790 29.700 0.056 0.000 0.842 222 E HN 0.393 nan 8.360 nan 0.000 0.472 223 R N 0.848 121.412 120.500 0.107 0.000 2.105 223 R HA -0.141 4.199 4.340 0.000 0.000 0.239 223 R C 2.137 178.529 176.300 0.154 0.000 1.135 223 R CA 1.455 57.620 56.100 0.109 0.000 0.967 223 R CB -0.202 30.173 30.300 0.124 0.000 0.861 223 R HN 0.365 nan 8.270 nan 0.000 0.442 224 W N 0.647 121.977 121.300 0.050 0.000 2.374 224 W HA -0.169 4.491 4.660 0.000 0.000 0.288 224 W C 1.140 177.670 176.519 0.019 0.000 1.218 224 W CA 1.009 58.388 57.345 0.055 0.000 1.245 224 W CB 0.002 29.523 29.460 0.102 0.000 1.126 224 W HN 0.114 nan 8.180 nan 0.000 0.545 225 I N 1.153 121.623 120.570 -0.166 0.000 2.584 225 I HA -0.268 3.902 4.170 0.000 0.000 0.255 225 I C 2.787 178.759 176.117 -0.241 0.000 1.145 225 I CA 1.376 62.505 61.300 -0.284 0.000 1.462 225 I CB -0.466 37.441 38.000 -0.155 0.000 1.102 225 I HN -0.101 nan 8.210 nan 0.000 0.433 226 S N 0.894 116.508 115.700 -0.143 0.000 2.355 226 S HA -0.159 4.311 4.470 0.000 0.000 0.222 226 S C 2.092 176.601 174.600 -0.151 0.000 1.031 226 S CA 1.330 59.464 58.200 -0.110 0.000 0.993 226 S CB -1.053 62.118 63.200 -0.049 0.000 0.859 226 S HN 0.384 nan 8.310 nan 0.000 0.453 227 V N 1.422 121.228 119.914 -0.180 0.000 2.535 227 V HA 0.039 4.159 4.120 0.000 0.000 0.246 227 V C 2.502 178.361 176.094 -0.392 0.000 1.045 227 V CA 1.681 63.867 62.300 -0.190 0.000 1.058 227 V CB -1.061 30.729 31.823 -0.056 0.000 0.689 227 V HN 0.705 nan 8.190 nan 0.000 0.461 228 S N 0.801 116.017 115.700 -0.807 0.000 2.461 228 S HA 0.172 4.642 4.470 0.000 0.000 0.228 228 S C 1.920 176.219 174.600 -0.501 0.000 1.005 228 S CA 0.813 58.386 58.200 -1.047 0.000 0.942 228 S CB -0.761 61.247 63.200 -1.986 0.000 0.776 228 S HN 1.950 nan 8.310 nan 0.000 0.514 229 G N 0.799 109.374 108.800 -0.374 0.000 2.321 229 G HA2 -0.260 3.700 3.960 0.000 0.000 0.287 229 G HA3 -0.260 3.700 3.960 0.000 0.000 0.287 229 G C 0.585 175.368 174.900 -0.194 0.000 1.018 229 G CA 0.470 45.440 45.100 -0.217 0.000 0.855 229 G HN 0.645 nan 8.290 nan 0.000 0.507 230 V N -0.461 119.295 119.914 -0.263 0.000 2.809 230 V HA 0.129 4.249 4.120 0.000 0.000 0.256 230 V C 2.739 178.773 176.094 -0.100 0.000 1.080 230 V CA 2.741 64.939 62.300 -0.170 0.000 1.102 230 V CB -0.142 31.564 31.823 -0.195 0.000 0.705 230 V HN 0.933 nan 8.190 nan 0.000 0.475 231 A N -1.288 121.466 122.820 -0.110 0.000 2.251 231 A HA -0.045 4.275 4.320 0.000 0.000 0.209 231 A C 1.743 179.291 177.584 -0.059 0.000 1.187 231 A CA 0.757 52.749 52.037 -0.075 0.000 0.823 231 A CB -0.356 18.602 19.000 -0.072 0.000 0.846 231 A HN 0.537 nan 8.150 nan 0.000 0.486 232 D N 0.693 121.056 120.400 -0.062 0.000 2.172 232 D HA -0.155 4.485 4.640 0.000 0.000 0.196 232 D C 0.302 176.580 176.300 -0.037 0.000 0.999 232 D CA 1.776 55.748 54.000 -0.047 0.000 0.856 232 D CB 0.047 40.819 40.800 -0.046 0.000 0.934 232 D HN 0.654 nan 8.370 nan 0.000 0.453 233 D N -1.692 118.687 120.400 -0.036 0.000 2.780 233 D HA 0.193 4.833 4.640 0.000 0.000 0.242 233 D C -2.336 173.940 176.300 -0.039 0.000 1.135 233 D CA -1.882 52.098 54.000 -0.032 0.000 0.859 233 D CB 2.492 43.277 40.800 -0.026 0.000 1.530 233 D HN -0.304 nan 8.370 nan 0.000 0.493 234 P HA 0.113 nan 4.420 nan 0.000 0.235 234 P C 0.739 177.995 177.300 -0.073 0.000 1.177 234 P CA 0.360 63.429 63.100 -0.052 0.000 0.785 234 P CB 0.265 31.939 31.700 -0.043 0.000 0.885 235 N N -0.210 118.445 118.700 -0.075 0.000 2.166 235 N HA -0.088 4.652 4.740 0.000 0.000 0.186 235 N C 0.700 176.101 175.510 -0.182 0.000 1.019 235 N CA 0.604 53.586 53.050 -0.113 0.000 0.856 235 N CB -0.575 37.859 38.487 -0.089 0.000 0.993 235 N HN 0.164 nan 8.380 nan 0.000 0.426 236 N N 0.643 119.272 118.700 -0.117 0.000 2.096 236 N HA -0.151 4.589 4.740 0.000 0.000 0.221 236 N C -0.566 174.856 175.510 -0.146 0.000 1.293 236 N CA 0.934 53.934 53.050 -0.085 0.000 0.872 236 N CB 0.042 38.527 38.487 -0.003 0.000 1.057 236 N HN 0.146 nan 8.380 nan 0.000 0.450 237 Y N -0.115 120.202 120.300 0.028 0.000 2.409 237 Y HA 0.225 4.775 4.550 0.000 0.000 0.339 237 Y C 1.124 177.047 175.900 0.038 0.000 1.033 237 Y CA -0.887 57.237 58.100 0.040 0.000 1.094 237 Y CB 1.339 39.844 38.460 0.075 0.000 1.210 237 Y HN 0.359 nan 8.280 nan 0.000 0.456 238 L N 2.117 123.433 121.223 0.155 0.000 1.990 238 L HA -0.114 4.226 4.340 0.000 0.000 0.213 238 L C -0.066 176.808 176.870 0.008 0.000 1.072 238 L CA 1.853 56.677 54.840 -0.026 0.000 0.755 238 L CB -0.360 41.557 42.059 -0.236 0.000 0.889 238 L HN 0.470 nan 8.230 nan 0.000 0.432 239 F N -0.098 120.024 119.950 0.288 0.000 2.411 239 F HA 0.374 4.901 4.527 0.000 0.000 0.350 239 F C 0.630 176.534 175.800 0.174 0.000 1.114 239 F CA -0.779 57.347 58.000 0.209 0.000 1.135 239 F CB 0.542 39.566 39.000 0.039 0.000 1.120 239 F HN 0.171 nan 8.300 nan 0.000 0.495 240 C N 2.380 121.956 119.300 0.460 0.000 3.108 240 C HA 0.804 5.264 4.460 0.000 0.000 0.321 240 C C -0.321 174.806 174.990 0.227 0.000 1.357 240 C CA -1.538 57.662 59.018 0.303 0.000 1.562 240 C CB 1.780 29.710 27.740 0.316 0.000 2.003 240 C HN 0.958 nan 8.230 nan 0.000 0.460 241 R N 0.861 121.446 120.500 0.141 0.000 2.539 241 R HA 0.697 5.037 4.340 0.000 0.000 0.275 241 R C -1.371 175.016 176.300 0.145 0.000 1.077 241 R CA -0.296 55.856 56.100 0.087 0.000 1.097 241 R CB 0.453 30.778 30.300 0.042 0.000 1.018 241 R HN 0.592 nan 8.270 nan 0.000 0.483 242 V N 3.615 123.598 119.914 0.115 0.000 2.407 242 V HA 0.313 4.433 4.120 0.000 0.000 0.291 242 V C 0.249 176.389 176.094 0.077 0.000 1.018 242 V CA -0.912 61.473 62.300 0.142 0.000 0.842 242 V CB 1.346 33.282 31.823 0.190 0.000 0.996 242 V HN 0.756 nan 8.190 nan 0.000 0.426 243 R N 2.638 123.179 120.500 0.069 0.000 2.840 243 R HA 0.184 4.525 4.340 0.000 0.000 0.282 243 R C 1.753 178.077 176.300 0.040 0.000 1.133 243 R CA -0.115 56.011 56.100 0.045 0.000 1.208 243 R CB 0.399 30.723 30.300 0.039 0.000 1.160 243 R HN 0.777 nan 8.270 nan 0.000 0.576 244 K N 0.466 120.883 120.400 0.029 0.000 2.211 244 K HA -0.211 4.109 4.320 0.000 0.000 0.204 244 K C 0.755 177.372 176.600 0.028 0.000 1.047 244 K CA 2.207 58.509 56.287 0.025 0.000 0.935 244 K CB -0.419 32.092 32.500 0.019 0.000 0.728 244 K HN 0.686 nan 8.250 nan 0.000 0.452 245 N N 0.091 118.809 118.700 0.030 0.000 2.461 245 N HA 0.021 4.761 4.740 0.000 0.000 0.188 245 N C 0.820 176.353 175.510 0.038 0.000 1.134 245 N CA 0.213 53.281 53.050 0.029 0.000 0.878 245 N CB 0.210 38.712 38.487 0.025 0.000 0.972 245 N HN 0.335 nan 8.380 nan 0.000 0.456 246 G N 0.151 108.981 108.800 0.050 0.000 2.136 246 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 246 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 246 G C -0.215 174.731 174.900 0.076 0.000 0.989 246 G CA 0.124 45.265 45.100 0.068 0.000 0.682 246 G HN 0.231 nan 8.290 nan 0.000 0.522 247 V N 0.656 120.608 119.914 0.064 0.000 2.481 247 V HA 0.779 4.899 4.120 0.000 0.000 0.286 247 V C 0.916 177.056 176.094 0.077 0.000 1.042 247 V CA -0.146 62.187 62.300 0.054 0.000 0.928 247 V CB 1.543 33.386 31.823 0.033 0.000 0.986 247 V HN 1.000 nan 8.190 nan 0.000 0.462 248 A N 3.703 126.561 122.820 0.063 0.000 2.271 248 A HA 0.867 5.187 4.320 0.000 0.000 0.288 248 A C 0.205 177.824 177.584 0.058 0.000 1.094 248 A CA 0.017 52.107 52.037 0.088 0.000 0.828 248 A CB 0.934 19.930 19.000 -0.006 0.000 1.091 248 A HN 1.574 nan 8.150 nan 0.000 0.493 249 A N 2.287 125.160 122.820 0.089 0.000 2.876 249 A HA 0.628 4.948 4.320 0.000 0.000 0.309 249 A C -2.761 174.875 177.584 0.087 0.000 1.168 249 A CA -1.109 50.968 52.037 0.068 0.000 0.762 249 A CB 0.107 19.146 19.000 0.064 0.000 1.262 249 A HN 0.563 nan 8.150 nan 0.000 0.435 250 P HA 0.387 nan 4.420 nan 0.000 0.273 250 P C 0.085 177.444 177.300 0.098 0.000 1.258 250 P CA 0.124 63.273 63.100 0.082 0.000 0.802 250 P CB 0.619 32.336 31.700 0.029 0.000 1.040 251 S N -1.749 114.031 115.700 0.133 0.000 2.596 251 S HA 0.466 4.936 4.470 0.000 0.000 0.305 251 S C -0.170 174.556 174.600 0.210 0.000 1.086 251 S CA -0.049 58.243 58.200 0.154 0.000 0.909 251 S CB 0.292 63.590 63.200 0.164 0.000 1.106 251 S HN 0.399 nan 8.310 nan 0.000 0.450 252 A N 2.744 125.627 122.820 0.104 0.000 2.308 252 A HA 0.346 4.666 4.320 0.000 0.000 0.217 252 A C 1.367 178.995 177.584 0.072 0.000 1.216 252 A CA 0.710 52.741 52.037 -0.009 0.000 0.864 252 A CB -0.099 18.868 19.000 -0.055 0.000 0.902 252 A HN 0.650 nan 8.150 nan 0.000 0.499 253 T N -1.554 113.125 114.554 0.207 0.000 2.955 253 T HA 0.254 4.604 4.350 0.000 0.000 0.251 253 T C 0.461 175.314 174.700 0.255 0.000 1.002 253 T CA 0.645 62.871 62.100 0.210 0.000 0.970 253 T CB 0.150 69.081 68.868 0.105 0.000 1.091 253 T HN 0.249 nan 8.240 nan 0.000 0.495 254 S N 1.528 117.366 115.700 0.231 0.000 2.526 254 S HA 0.567 5.037 4.470 0.000 0.000 0.293 254 S C -1.215 173.283 174.600 -0.169 0.000 1.092 254 S CA -0.842 57.388 58.200 0.050 0.000 0.980 254 S CB 1.155 64.376 63.200 0.035 0.000 1.048 254 S HN 0.432 nan 8.310 nan 0.000 0.483 255 Q N 2.845 122.408 119.800 -0.395 0.000 2.297 255 Q HA 0.601 4.941 4.340 0.000 0.000 0.268 255 Q C -0.663 175.196 176.000 -0.234 0.000 1.045 255 Q CA -1.006 54.438 55.803 -0.598 0.000 0.861 255 Q CB 1.270 29.438 28.738 -0.950 0.000 1.344 255 Q HN 0.553 nan 8.270 nan 0.000 0.452 256 L N 2.337 123.467 121.223 -0.153 0.000 2.485 256 L HA 0.071 4.411 4.340 0.000 0.000 0.275 256 L C 0.423 177.235 176.870 -0.097 0.000 1.207 256 L CA -0.015 54.769 54.840 -0.094 0.000 0.855 256 L CB 0.971 42.977 42.059 -0.088 0.000 1.114 256 L HN 0.978 nan 8.230 nan 0.000 0.485 257 S N 1.066 116.720 115.700 -0.076 0.000 2.584 257 S HA 0.014 4.484 4.470 0.000 0.000 0.270 257 S C 1.213 175.784 174.600 -0.048 0.000 1.346 257 S CA -0.103 58.066 58.200 -0.051 0.000 1.018 257 S CB 1.225 64.403 63.200 -0.038 0.000 0.899 257 S HN 0.767 nan 8.310 nan 0.000 0.542 258 T N -0.079 114.469 114.554 -0.010 0.000 2.951 258 T HA -0.040 4.310 4.350 0.000 0.000 0.268 258 T C 1.754 176.455 174.700 0.001 0.000 1.073 258 T CA 0.777 62.884 62.100 0.013 0.000 1.134 258 T CB -0.335 68.563 68.868 0.050 0.000 0.884 258 T HN 0.591 nan 8.240 nan 0.000 0.479 259 R N 2.311 122.807 120.500 -0.006 0.000 2.083 259 R HA 0.146 4.486 4.340 0.000 0.000 0.237 259 R C 2.594 178.871 176.300 -0.039 0.000 1.137 259 R CA 1.712 57.806 56.100 -0.010 0.000 0.951 259 R CB -1.261 29.034 30.300 -0.008 0.000 0.851 259 R HN 0.468 nan 8.270 nan 0.000 0.434 260 A N 0.068 122.843 122.820 -0.075 0.000 1.933 260 A HA -0.099 4.221 4.320 0.000 0.000 0.218 260 A C 2.204 179.653 177.584 -0.227 0.000 1.175 260 A CA 1.522 53.480 52.037 -0.130 0.000 0.628 260 A CB -0.536 18.380 19.000 -0.140 0.000 0.814 260 A HN 0.351 nan 8.150 nan 0.000 0.444 261 L N -0.934 120.143 121.223 -0.244 0.000 2.179 261 L HA -0.106 4.234 4.340 0.000 0.000 0.208 261 L C 2.428 179.248 176.870 -0.084 0.000 1.096 261 L CA 1.121 55.718 54.840 -0.405 0.000 0.779 261 L CB -0.471 41.444 42.059 -0.240 0.000 0.922 261 L HN 0.426 nan 8.230 nan 0.000 0.443 262 E N 0.288 120.507 120.200 0.032 0.000 2.152 262 E HA -0.121 4.229 4.350 0.000 0.000 0.192 262 E C 2.273 178.942 176.600 0.115 0.000 0.983 262 E CA 0.905 57.389 56.400 0.140 0.000 0.818 262 E CB -0.233 29.515 29.700 0.080 0.000 0.758 262 E HN 0.540 nan 8.360 nan 0.000 0.467 263 G N 2.006 110.810 108.800 0.007 0.000 2.459 263 G HA2 -0.260 3.701 3.960 0.000 0.000 0.217 263 G HA3 -0.260 3.701 3.960 0.000 0.000 0.217 263 G C 1.622 176.512 174.900 -0.017 0.000 1.183 263 G CA 0.739 45.834 45.100 -0.008 0.000 0.776 263 G HN 0.130 nan 8.290 nan 0.000 0.552 264 I N -0.458 120.021 120.570 -0.151 0.000 2.315 264 I HA -0.178 3.992 4.170 0.000 0.000 0.251 264 I C 2.450 178.506 176.117 -0.102 0.000 1.125 264 I CA 0.929 62.096 61.300 -0.221 0.000 1.392 264 I CB -0.263 37.416 38.000 -0.534 0.000 1.065 264 I HN 0.113 nan 8.210 nan 0.000 0.424 265 F N 0.680 120.641 119.950 0.019 0.000 2.187 265 F HA -0.140 4.387 4.527 0.000 0.000 0.295 265 F C 2.701 178.662 175.800 0.268 0.000 1.091 265 F CA 1.274 59.348 58.000 0.124 0.000 1.308 265 F CB -0.048 39.023 39.000 0.117 0.000 1.030 265 F HN 0.017 nan 8.300 nan 0.000 0.487 266 E N 0.424 120.837 120.200 0.356 0.000 2.047 266 E HA -0.201 4.149 4.350 0.000 0.000 0.191 266 E C 2.321 179.069 176.600 0.245 0.000 0.987 266 E CA 0.966 57.521 56.400 0.258 0.000 0.799 266 E CB -0.138 29.646 29.700 0.141 0.000 0.752 266 E HN 0.337 nan 8.360 nan 0.000 0.449 267 A N 0.558 123.481 122.820 0.172 0.000 1.865 267 A HA -0.207 4.113 4.320 0.000 0.000 0.217 267 A C 2.437 180.141 177.584 0.199 0.000 1.191 267 A CA 2.328 54.444 52.037 0.131 0.000 0.623 267 A CB -1.238 17.796 19.000 0.056 0.000 0.826 267 A HN 0.334 nan 8.150 nan 0.000 0.444 268 T N -1.344 113.357 114.554 0.244 0.000 2.737 268 T HA -0.198 4.152 4.350 0.000 0.000 0.269 268 T C 1.825 176.877 174.700 0.586 0.000 1.040 268 T CA 1.608 63.914 62.100 0.343 0.000 1.142 268 T CB -0.440 68.589 68.868 0.269 0.000 0.861 268 T HN 0.663 nan 8.240 nan 0.000 0.456 269 H N 0.689 120.089 119.070 0.550 0.000 2.502 269 H HA 0.072 4.628 4.556 0.000 0.000 0.283 269 H C 2.530 177.985 175.328 0.212 0.000 1.015 269 H CA 1.130 57.347 56.048 0.282 0.000 1.298 269 H CB 0.212 29.845 29.762 -0.215 0.000 1.411 269 H HN 0.299 nan 8.280 nan 0.000 0.556 270 R N 0.541 121.183 120.500 0.236 0.000 2.073 270 R HA -0.079 4.261 4.340 0.000 0.000 0.229 270 R C 2.351 178.696 176.300 0.076 0.000 1.120 270 R CA 1.148 57.326 56.100 0.129 0.000 0.967 270 R CB -0.686 29.685 30.300 0.118 0.000 0.862 270 R HN 0.235 nan 8.270 nan 0.000 0.436 271 L N 0.617 121.901 121.223 0.101 0.000 2.081 271 L HA -0.089 4.251 4.340 0.000 0.000 0.212 271 L C 1.847 178.711 176.870 -0.010 0.000 1.080 271 L CA 1.789 56.662 54.840 0.056 0.000 0.754 271 L CB -0.119 41.993 42.059 0.087 0.000 0.893 271 L HN 0.391 nan 8.230 nan 0.000 0.433 272 I N -2.609 117.934 120.570 -0.046 0.000 2.927 272 I HA -0.130 4.041 4.170 0.000 0.000 0.268 272 I C 1.330 177.133 176.117 -0.524 0.000 1.153 272 I CA 0.622 61.736 61.300 -0.311 0.000 1.459 272 I CB 0.011 37.757 38.000 -0.422 0.000 1.149 272 I HN 0.196 nan 8.210 nan 0.000 0.443 273 Y N 0.621 120.770 120.300 -0.252 0.000 2.483 273 Y HA 0.465 5.015 4.550 0.000 0.000 0.258 273 Y C 1.297 177.116 175.900 -0.135 0.000 1.083 273 Y CA 0.293 58.242 58.100 -0.251 0.000 1.283 273 Y CB 0.062 38.240 38.460 -0.470 0.000 1.178 273 Y HN 0.160 nan 8.280 nan 0.000 0.515 274 G N 0.791 109.614 108.800 0.039 0.000 2.582 274 G HA2 0.069 4.029 3.960 0.000 0.000 0.222 274 G HA3 0.069 4.029 3.960 0.000 0.000 0.222 274 G C -0.230 174.702 174.900 0.053 0.000 1.311 274 G CA -0.833 44.290 45.100 0.038 0.000 0.915 274 G HN 0.654 nan 8.290 nan 0.000 0.528 275 A N 0.045 122.888 122.820 0.038 0.000 2.608 275 A HA 0.426 4.746 4.320 0.000 0.000 0.239 275 A C 0.991 178.597 177.584 0.036 0.000 1.018 275 A CA 1.900 53.957 52.037 0.033 0.000 0.766 275 A CB -0.034 18.978 19.000 0.021 0.000 0.928 275 A HN 1.930 nan 8.150 nan 0.000 0.512 276 K N 2.069 122.489 120.400 0.032 0.000 2.548 276 K HA -0.085 4.235 4.320 0.000 0.000 0.277 276 K C 0.397 177.005 176.600 0.012 0.000 1.001 276 K CA 1.329 57.629 56.287 0.021 0.000 1.102 276 K CB 0.230 32.735 32.500 0.009 0.000 0.848 276 K HN 0.736 nan 8.250 nan 0.000 0.487 277 D N 2.616 123.019 120.400 0.005 0.000 2.562 277 D HA -0.008 4.632 4.640 0.000 0.000 0.271 277 D C -0.213 176.082 176.300 -0.008 0.000 1.198 277 D CA -0.279 53.722 54.000 0.001 0.000 1.071 277 D CB -0.648 40.152 40.800 -0.000 0.000 1.011 277 D HN 0.486 nan 8.370 nan 0.000 0.327 278 D N -0.101 120.292 120.400 -0.013 0.000 2.807 278 D HA 0.114 4.754 4.640 0.000 0.000 0.225 278 D C 0.335 176.623 176.300 -0.019 0.000 1.064 278 D CA 0.668 54.659 54.000 -0.015 0.000 1.403 278 D CB -0.399 40.390 40.800 -0.018 0.000 1.146 278 D HN 0.272 nan 8.370 nan 0.000 0.465 279 S N -0.700 114.990 115.700 -0.018 0.000 1.312 279 S HA -0.154 4.316 4.470 0.000 0.000 0.250 279 S C 1.383 175.969 174.600 -0.024 0.000 0.638 279 S CA 1.446 59.635 58.200 -0.020 0.000 1.075 279 S CB -1.215 61.973 63.200 -0.021 0.000 1.133 279 S HN 0.826 nan 8.310 nan 0.000 0.493 280 G N 1.031 109.812 108.800 -0.033 0.000 2.321 280 G HA2 -0.032 3.928 3.960 0.000 0.000 0.174 280 G HA3 -0.032 3.928 3.960 0.000 0.000 0.174 280 G C -0.301 174.567 174.900 -0.054 0.000 1.008 280 G CA 0.393 45.469 45.100 -0.039 0.000 0.739 280 G HN 0.656 nan 8.290 nan 0.000 0.502 281 Q N -0.013 119.755 119.800 -0.053 0.000 2.631 281 Q HA 0.533 4.873 4.340 0.000 0.000 0.210 281 Q C 0.784 176.722 176.000 -0.104 0.000 1.094 281 Q CA 0.064 55.828 55.803 -0.065 0.000 1.055 281 Q CB 0.645 29.357 28.738 -0.043 0.000 1.261 281 Q HN 0.330 nan 8.270 nan 0.000 0.615 282 R N -0.492 119.919 120.500 -0.148 0.000 2.607 282 R HA 0.187 4.527 4.340 0.000 0.000 0.261 282 R C -0.529 175.647 176.300 -0.206 0.000 1.051 282 R CA -0.497 55.421 56.100 -0.303 0.000 1.110 282 R CB 0.570 30.543 30.300 -0.545 0.000 1.158 282 R HN 0.689 nan 8.270 nan 0.000 0.543 283 Y N -0.270 119.984 120.300 -0.077 0.000 3.396 283 Y HA -0.288 4.263 4.550 0.000 0.000 0.214 283 Y C 1.107 176.913 175.900 -0.157 0.000 1.203 283 Y CA -0.317 57.719 58.100 -0.107 0.000 1.401 283 Y CB -1.645 36.767 38.460 -0.080 0.000 1.409 283 Y HN 0.564 nan 8.280 nan 0.000 0.594 284 L N -1.309 119.875 121.223 -0.066 0.000 2.240 284 L HA -0.009 4.331 4.340 0.000 0.000 0.211 284 L C 1.857 178.547 176.870 -0.299 0.000 1.106 284 L CA 0.905 55.672 54.840 -0.122 0.000 0.793 284 L CB -0.188 41.821 42.059 -0.083 0.000 0.927 284 L HN 0.507 nan 8.230 nan 0.000 0.446 285 A N -1.743 120.845 122.820 -0.386 0.000 3.837 285 A HA 0.411 4.731 4.320 0.000 0.000 0.159 285 A C -1.275 175.886 177.584 -0.705 0.000 1.157 285 A CA -0.510 50.981 52.037 -0.909 0.000 0.890 285 A CB 0.222 18.979 19.000 -0.406 0.000 1.553 285 A HN 0.032 nan 8.150 nan 0.000 0.642 286 W N 0.567 121.678 121.300 -0.315 0.000 2.512 286 W HA 0.612 5.272 4.660 0.000 0.000 0.335 286 W C -0.008 176.431 176.519 -0.132 0.000 1.088 286 W CA -0.297 56.951 57.345 -0.162 0.000 1.236 286 W CB 1.441 30.947 29.460 0.076 0.000 1.307 286 W HN 0.825 nan 8.180 nan 0.000 0.567 287 S N -0.570 115.104 115.700 -0.044 0.000 2.740 287 S HA 0.586 5.056 4.470 0.000 0.000 0.300 287 S C 0.884 175.273 174.600 -0.351 0.000 1.147 287 S CA -0.243 57.928 58.200 -0.050 0.000 0.871 287 S CB 1.436 64.708 63.200 0.119 0.000 1.173 287 S HN 0.573 nan 8.310 nan 0.000 0.510 288 G N -0.021 108.741 108.800 -0.062 0.000 2.507 288 G HA2 -0.248 3.712 3.960 0.000 0.000 0.221 288 G HA3 -0.248 3.712 3.960 0.000 0.000 0.221 288 G C 0.930 175.825 174.900 -0.009 0.000 1.119 288 G CA 1.201 46.325 45.100 0.041 0.000 0.751 288 G HN 0.801 nan 8.290 nan 0.000 0.574 289 H N -0.001 118.950 119.070 -0.198 0.000 2.548 289 H HA 0.254 4.810 4.556 0.000 0.000 0.265 289 H C 2.745 177.904 175.328 -0.281 0.000 0.969 289 H CA 0.426 56.366 56.048 -0.179 0.000 1.155 289 H CB 0.200 29.913 29.762 -0.082 0.000 1.394 289 H HN 0.263 nan 8.280 nan 0.000 0.570 290 S N 0.244 115.732 115.700 -0.354 0.000 2.365 290 S HA -0.260 4.210 4.470 0.000 0.000 0.225 290 S C 2.466 176.969 174.600 -0.161 0.000 1.039 290 S CA 1.181 59.199 58.200 -0.304 0.000 1.033 290 S CB -0.385 62.592 63.200 -0.372 0.000 0.887 290 S HN 0.619 nan 8.310 nan 0.000 0.447 291 A N 1.601 124.315 122.820 -0.176 0.000 1.908 291 A HA -0.129 4.191 4.320 0.000 0.000 0.218 291 A C 2.172 179.742 177.584 -0.024 0.000 1.181 291 A CA 1.492 53.595 52.037 0.109 0.000 0.627 291 A CB -0.468 18.618 19.000 0.143 0.000 0.818 291 A HN 0.431 nan 8.150 nan 0.000 0.445 292 R N -0.961 119.457 120.500 -0.137 0.000 2.115 292 R HA -0.015 4.325 4.340 0.000 0.000 0.226 292 R C 1.980 178.266 176.300 -0.024 0.000 1.100 292 R CA 1.178 57.214 56.100 -0.108 0.000 0.980 292 R CB -0.344 29.816 30.300 -0.235 0.000 0.875 292 R HN 0.393 nan 8.270 nan 0.000 0.445 293 V N -0.188 119.597 119.914 -0.215 0.000 2.358 293 V HA -0.128 3.992 4.120 0.000 0.000 0.246 293 V C 2.269 178.279 176.094 -0.140 0.000 1.047 293 V CA 2.159 64.216 62.300 -0.406 0.000 1.035 293 V CB -0.611 30.889 31.823 -0.538 0.000 0.658 293 V HN 0.527 nan 8.190 nan 0.000 0.452 294 G N -0.645 108.138 108.800 -0.029 0.000 2.394 294 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 294 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 294 G C 1.801 176.740 174.900 0.065 0.000 1.165 294 G CA 0.894 46.038 45.100 0.074 0.000 0.784 294 G HN 0.570 nan 8.290 nan 0.000 0.535 295 A N 1.420 124.186 122.820 -0.091 0.000 1.892 295 A HA 0.085 4.405 4.320 0.000 0.000 0.218 295 A C 2.813 180.322 177.584 -0.125 0.000 1.188 295 A CA 2.642 54.448 52.037 -0.386 0.000 0.631 295 A CB -0.966 17.737 19.000 -0.496 0.000 0.822 295 A HN 0.830 nan 8.150 nan 0.000 0.447 296 A N -0.052 122.763 122.820 -0.008 0.000 1.834 296 A HA -0.214 4.106 4.320 0.000 0.000 0.216 296 A C 2.202 179.795 177.584 0.015 0.000 1.203 296 A CA 1.791 53.852 52.037 0.040 0.000 0.621 296 A CB -0.668 18.389 19.000 0.096 0.000 0.841 296 A HN 0.578 nan 8.150 nan 0.000 0.446 297 R N -0.190 120.323 120.500 0.022 0.000 2.103 297 R HA -0.169 4.171 4.340 0.000 0.000 0.242 297 R C 1.695 178.013 176.300 0.029 0.000 1.142 297 R CA 1.592 57.706 56.100 0.023 0.000 0.960 297 R CB -0.657 29.658 30.300 0.026 0.000 0.858 297 R HN 0.541 nan 8.270 nan 0.000 0.439 298 D N 0.576 121.004 120.400 0.046 0.000 2.117 298 D HA -0.167 4.473 4.640 0.000 0.000 0.197 298 D C 1.844 178.166 176.300 0.037 0.000 0.987 298 D CA 1.249 55.288 54.000 0.065 0.000 0.829 298 D CB -0.196 40.687 40.800 0.138 0.000 0.961 298 D HN 0.190 nan 8.370 nan 0.000 0.460 299 M N 0.152 119.761 119.600 0.014 0.000 2.296 299 M HA -0.077 4.403 4.480 0.000 0.000 0.265 299 M C 1.852 178.155 176.300 0.006 0.000 1.064 299 M CA 0.973 56.276 55.300 0.005 0.000 1.109 299 M CB 0.175 32.771 32.600 -0.007 0.000 1.396 299 M HN 0.005 nan 8.290 nan 0.000 0.430 300 A N -0.502 122.320 122.820 0.004 0.000 1.984 300 A HA -0.004 4.316 4.320 0.000 0.000 0.214 300 A C 2.021 179.606 177.584 0.003 0.000 1.173 300 A CA 0.622 52.657 52.037 -0.003 0.000 0.673 300 A CB -0.282 18.711 19.000 -0.013 0.000 0.830 300 A HN 0.368 nan 8.150 nan 0.000 0.453 301 R N -0.348 120.159 120.500 0.012 0.000 2.092 301 R HA -0.026 4.314 4.340 0.000 0.000 0.231 301 R C 1.654 177.962 176.300 0.014 0.000 1.119 301 R CA 1.114 57.222 56.100 0.014 0.000 0.970 301 R CB -0.230 30.084 30.300 0.023 0.000 0.864 301 R HN 0.431 nan 8.270 nan 0.000 0.440 302 A N 0.617 123.448 122.820 0.017 0.000 2.411 302 A HA 0.262 4.582 4.320 0.000 0.000 0.251 302 A C 0.485 178.076 177.584 0.011 0.000 1.317 302 A CA 0.330 52.377 52.037 0.017 0.000 0.904 302 A CB -0.242 18.772 19.000 0.023 0.000 0.993 302 A HN 0.363 nan 8.150 nan 0.000 0.504 303 G N -0.346 108.458 108.800 0.007 0.000 2.261 303 G HA2 -0.053 3.907 3.960 0.000 0.000 0.220 303 G HA3 -0.053 3.907 3.960 0.000 0.000 0.220 303 G C -0.333 174.569 174.900 0.003 0.000 0.572 303 G CA 0.443 45.545 45.100 0.002 0.000 1.011 303 G HN 0.996 nan 8.290 nan 0.000 0.328 304 V N 3.533 123.448 119.914 0.002 0.000 2.398 304 V HA 0.517 4.637 4.120 0.000 0.000 0.282 304 V C 0.890 176.984 176.094 -0.001 0.000 1.014 304 V CA -0.415 61.887 62.300 0.003 0.000 0.838 304 V CB 1.121 32.947 31.823 0.006 0.000 1.018 304 V HN 1.664 nan 8.190 nan 0.000 0.432 305 S N 4.673 120.372 115.700 -0.001 0.000 2.890 305 S HA -0.129 4.341 4.470 0.000 0.000 0.349 305 S C 0.983 175.580 174.600 -0.005 0.000 1.211 305 S CA -0.100 58.097 58.200 -0.004 0.000 0.988 305 S CB -0.018 63.181 63.200 -0.001 0.000 0.666 305 S HN 0.619 nan 8.310 nan 0.000 0.472 306 I N 1.804 122.366 120.570 -0.013 0.000 3.330 306 I HA -0.057 4.114 4.170 0.000 0.000 0.298 306 I C -1.146 174.971 176.117 0.000 0.000 1.317 306 I CA -0.129 61.161 61.300 -0.018 0.000 1.334 306 I CB -2.228 35.750 38.000 -0.036 0.000 1.031 306 I HN 0.477 nan 8.210 nan 0.000 0.547 307 P HA -0.055 nan 4.420 nan 0.000 0.195 307 P C 0.969 178.291 177.300 0.037 0.000 1.086 307 P CA 0.654 63.766 63.100 0.020 0.000 0.798 307 P CB -0.052 31.656 31.700 0.013 0.000 0.679 308 E N -0.205 120.015 120.200 0.032 0.000 2.413 308 E HA -0.069 4.281 4.350 0.000 0.000 0.210 308 E C 1.220 177.859 176.600 0.065 0.000 1.273 308 E CA 0.613 57.039 56.400 0.044 0.000 1.009 308 E CB -0.742 28.972 29.700 0.022 0.000 1.008 308 E HN 0.362 nan 8.360 nan 0.000 0.543 309 I N -0.885 119.726 120.570 0.067 0.000 4.021 309 I HA -0.052 4.118 4.170 0.000 0.000 0.245 309 I C 1.590 177.754 176.117 0.080 0.000 1.093 309 I CA 0.032 61.363 61.300 0.052 0.000 1.702 309 I CB -0.357 37.639 38.000 -0.008 0.000 1.597 309 I HN 0.102 nan 8.210 nan 0.000 0.443 310 M N 0.751 120.360 119.600 0.016 0.000 2.704 310 M HA 0.094 4.574 4.480 0.000 0.000 0.215 310 M C 0.970 177.387 176.300 0.195 0.000 1.156 310 M CA 1.289 56.614 55.300 0.041 0.000 1.002 310 M CB -0.207 32.363 32.600 -0.050 0.000 1.781 310 M HN 0.353 nan 8.290 nan 0.000 0.486 311 Q N -0.450 119.480 119.800 0.216 0.000 2.497 311 Q HA 0.380 4.720 4.340 0.000 0.000 0.201 311 Q C 1.881 177.958 176.000 0.127 0.000 0.724 311 Q CA 0.660 56.558 55.803 0.157 0.000 0.923 311 Q CB -0.355 28.430 28.738 0.079 0.000 1.302 311 Q HN 0.503 nan 8.270 nan 0.000 0.484 312 A N 0.578 123.466 122.820 0.114 0.000 2.023 312 A HA -0.167 4.153 4.320 0.000 0.000 0.223 312 A C 1.512 179.082 177.584 -0.024 0.000 1.180 312 A CA 1.883 53.950 52.037 0.050 0.000 0.659 312 A CB -0.970 18.057 19.000 0.044 0.000 0.817 312 A HN 0.469 nan 8.150 nan 0.000 0.466 313 G N -2.102 106.665 108.800 -0.055 0.000 4.486 313 G HA2 0.458 4.418 3.960 0.000 0.000 0.306 313 G HA3 0.458 4.418 3.960 0.000 0.000 0.306 313 G C 0.889 175.458 174.900 -0.551 0.000 1.331 313 G CA 0.379 45.217 45.100 -0.436 0.000 1.113 313 G HN 1.446 nan 8.290 nan 0.000 0.594 314 G N 0.183 108.855 108.800 -0.214 0.000 2.422 314 G HA2 -0.290 3.670 3.960 0.000 0.000 0.301 314 G HA3 -0.290 3.670 3.960 0.000 0.000 0.301 314 G C 0.433 175.282 174.900 -0.085 0.000 0.981 314 G CA -0.023 44.997 45.100 -0.134 0.000 0.994 314 G HN 0.523 nan 8.290 nan 0.000 0.514 315 W N 0.715 121.999 121.300 -0.026 0.000 1.603 315 W HA 0.369 5.029 4.660 0.000 0.000 0.392 315 W C 1.145 177.645 176.519 -0.032 0.000 0.661 315 W CA -0.181 57.144 57.345 -0.033 0.000 2.021 315 W CB 0.187 29.613 29.460 -0.056 0.000 1.759 315 W HN 0.249 nan 8.180 nan 0.000 0.334 316 T N 1.611 116.251 114.554 0.143 0.000 4.647 316 T HA -0.038 4.312 4.350 0.000 0.000 0.224 316 T C 0.382 175.132 174.700 0.083 0.000 0.928 316 T CA 0.910 63.063 62.100 0.088 0.000 0.969 316 T CB -1.076 67.821 68.868 0.048 0.000 1.425 316 T HN 0.428 nan 8.240 nan 0.000 1.045 317 N N 2.490 121.250 118.700 0.100 0.000 3.719 317 N HA -0.001 4.739 4.740 0.000 0.000 0.126 317 N C -0.496 175.028 175.510 0.023 0.000 1.099 317 N CA -0.377 52.713 53.050 0.065 0.000 2.167 317 N CB 0.319 38.860 38.487 0.091 0.000 1.595 317 N HN 0.201 nan 8.380 nan 0.000 0.734 318 V N 1.587 121.479 119.914 -0.037 0.000 3.239 318 V HA -0.058 4.062 4.120 0.000 0.000 0.297 318 V C 1.425 177.425 176.094 -0.155 0.000 1.206 318 V CA 1.573 63.796 62.300 -0.128 0.000 1.325 318 V CB 0.667 32.414 31.823 -0.127 0.000 0.981 318 V HN 0.973 nan 8.190 nan 0.000 0.513 319 N N -0.613 117.944 118.700 -0.238 0.000 2.609 319 N HA -0.162 4.578 4.740 0.000 0.000 0.149 319 N C 0.878 176.151 175.510 -0.395 0.000 1.649 319 N CA 0.785 53.695 53.050 -0.234 0.000 3.041 319 N CB -0.740 37.654 38.487 -0.155 0.000 1.435 319 N HN 0.470 nan 8.380 nan 0.000 1.064 320 I N 1.722 121.985 120.570 -0.512 0.000 2.072 320 I HA -0.115 4.055 4.170 0.000 0.000 0.235 320 I C 2.364 177.671 176.117 -1.351 0.000 1.058 320 I CA 1.436 62.179 61.300 -0.928 0.000 1.320 320 I CB -1.525 36.050 38.000 -0.708 0.000 1.047 320 I HN 0.139 nan 8.210 nan 0.000 0.397 321 V N 0.517 119.631 119.914 -1.332 0.000 2.660 321 V HA -0.283 3.837 4.120 0.000 0.000 0.257 321 V C 2.509 178.276 176.094 -0.544 0.000 1.088 321 V CA 1.503 63.211 62.300 -0.988 0.000 1.106 321 V CB -0.651 30.778 31.823 -0.657 0.000 0.686 321 V HN 0.328 nan 8.190 nan 0.000 0.481 322 M N -0.408 118.914 119.600 -0.464 0.000 2.236 322 M HA -0.023 4.457 4.480 0.000 0.000 0.266 322 M C 1.820 177.989 176.300 -0.220 0.000 1.070 322 M CA 1.427 56.564 55.300 -0.272 0.000 1.137 322 M CB -1.064 31.410 32.600 -0.211 0.000 1.378 322 M HN 0.341 nan 8.290 nan 0.000 0.426 323 N N -1.544 116.978 118.700 -0.296 0.000 2.459 323 N HA -0.092 4.648 4.740 0.000 0.000 0.181 323 N C 1.307 176.830 175.510 0.022 0.000 1.046 323 N CA 0.709 53.669 53.050 -0.150 0.000 0.904 323 N CB 0.124 38.509 38.487 -0.170 0.000 0.964 323 N HN 0.471 nan 8.380 nan 0.000 0.444 324 Y N -0.179 120.020 120.300 -0.169 0.000 2.397 324 Y HA 0.082 4.632 4.550 0.000 0.000 0.292 324 Y C 1.624 177.457 175.900 -0.112 0.000 1.115 324 Y CA 0.105 58.118 58.100 -0.145 0.000 1.208 324 Y CB 0.293 38.635 38.460 -0.196 0.000 1.046 324 Y HN 0.140 nan 8.280 nan 0.000 0.552 325 I N -0.471 120.118 120.570 0.031 0.000 3.914 325 I HA 0.178 4.348 4.170 0.000 0.000 0.333 325 I C 1.825 177.933 176.117 -0.015 0.000 1.449 325 I CA -0.153 61.147 61.300 -0.000 0.000 1.135 325 I CB -0.070 37.912 38.000 -0.031 0.000 1.073 325 I HN 0.045 nan 8.210 nan 0.000 0.401 326 R N 2.353 122.845 120.500 -0.015 0.000 2.073 326 R HA -0.168 4.172 4.340 0.000 0.000 0.234 326 R C 1.494 177.788 176.300 -0.011 0.000 1.134 326 R CA 2.308 58.396 56.100 -0.020 0.000 0.952 326 R CB -0.991 29.296 30.300 -0.021 0.000 0.850 326 R HN 0.487 nan 8.270 nan 0.000 0.433 327 N N 1.450 120.148 118.700 -0.003 0.000 2.494 327 N HA -0.024 4.716 4.740 0.000 0.000 0.182 327 N C 0.512 176.022 175.510 0.000 0.000 1.076 327 N CA 0.436 53.485 53.050 -0.001 0.000 0.908 327 N CB -0.271 38.217 38.487 0.003 0.000 0.967 327 N HN 0.233 nan 8.380 nan 0.000 0.449 328 L N 0.745 121.968 121.223 -0.000 0.000 2.492 328 L HA -0.021 4.319 4.340 0.000 0.000 0.280 328 L C 1.070 177.939 176.870 -0.002 0.000 1.240 328 L CA 0.408 55.249 54.840 0.001 0.000 0.831 328 L CB 0.376 42.435 42.059 -0.001 0.000 1.100 328 L HN 0.140 nan 8.230 nan 0.000 0.505 329 D N -0.146 120.254 120.400 0.000 0.000 2.289 329 D HA -0.082 4.558 4.640 0.000 0.000 0.207 329 D C 1.922 178.220 176.300 -0.004 0.000 0.966 329 D CA 1.292 55.291 54.000 -0.001 0.000 0.868 329 D CB 0.430 41.231 40.800 0.002 0.000 0.943 329 D HN 0.687 nan 8.370 nan 0.000 0.514 330 S N 0.538 116.236 115.700 -0.004 0.000 2.453 330 S HA -0.062 4.408 4.470 0.000 0.000 0.231 330 S C 1.207 175.799 174.600 -0.012 0.000 1.005 330 S CA 0.609 58.805 58.200 -0.007 0.000 0.949 330 S CB 0.116 63.313 63.200 -0.006 0.000 0.774 330 S HN 0.038 nan 8.310 nan 0.000 0.510 331 E N 1.187 121.378 120.200 -0.014 0.000 2.511 331 E HA 0.212 4.562 4.350 0.000 0.000 0.214 331 E C 0.585 177.174 176.600 -0.018 0.000 1.062 331 E CA -0.011 56.377 56.400 -0.021 0.000 1.213 331 E CB 0.103 29.787 29.700 -0.027 0.000 1.214 331 E HN 0.419 nan 8.360 nan 0.000 0.441 332 T N -0.233 114.313 114.554 -0.014 0.000 3.043 332 T HA 0.193 4.543 4.350 0.000 0.000 0.263 332 T C 0.758 175.450 174.700 -0.013 0.000 1.094 332 T CA 1.081 63.174 62.100 -0.012 0.000 1.127 332 T CB 0.111 68.974 68.868 -0.008 0.000 0.905 332 T HN 0.557 nan 8.240 nan 0.000 0.490 333 G N -0.551 108.240 108.800 -0.015 0.000 2.619 333 G HA2 0.179 4.139 3.960 0.000 0.000 0.686 333 G HA3 0.179 4.139 3.960 0.000 0.000 0.686 333 G C 0.555 175.448 174.900 -0.012 0.000 1.256 333 G CA -0.430 44.661 45.100 -0.015 0.000 0.826 333 G HN 0.405 nan 8.290 nan 0.000 0.619 334 A N -0.088 122.725 122.820 -0.012 0.000 2.121 334 A HA 0.209 4.529 4.320 0.000 0.000 0.218 334 A C 2.389 179.968 177.584 -0.009 0.000 1.154 334 A CA 2.609 54.640 52.037 -0.010 0.000 0.679 334 A CB -0.258 18.735 19.000 -0.011 0.000 0.795 334 A HN 0.933 nan 8.150 nan 0.000 0.458 335 M N -0.898 118.696 119.600 -0.009 0.000 2.156 335 M HA 0.012 4.492 4.480 0.000 0.000 0.264 335 M C 2.043 178.339 176.300 -0.007 0.000 1.067 335 M CA 1.022 56.317 55.300 -0.008 0.000 1.131 335 M CB -0.793 31.802 32.600 -0.008 0.000 1.368 335 M HN 0.168 nan 8.290 nan 0.000 0.416 336 V N -0.592 119.318 119.914 -0.007 0.000 2.358 336 V HA -0.258 3.862 4.120 0.000 0.000 0.246 336 V C 2.490 178.581 176.094 -0.005 0.000 1.047 336 V CA 1.813 64.109 62.300 -0.006 0.000 1.035 336 V CB -0.573 31.247 31.823 -0.006 0.000 0.658 336 V HN 0.433 nan 8.190 nan 0.000 0.452 337 R N -0.503 119.993 120.500 -0.006 0.000 2.081 337 R HA -0.116 4.224 4.340 0.000 0.000 0.235 337 R C 2.226 178.524 176.300 -0.005 0.000 1.131 337 R CA 1.553 57.650 56.100 -0.005 0.000 0.960 337 R CB -0.170 30.126 30.300 -0.006 0.000 0.856 337 R HN 0.403 nan 8.270 nan 0.000 0.436 338 L N 0.109 121.329 121.223 -0.005 0.000 2.095 338 L HA -0.116 4.224 4.340 0.000 0.000 0.204 338 L C 2.292 179.159 176.870 -0.004 0.000 1.080 338 L CA 1.038 55.875 54.840 -0.005 0.000 0.759 338 L CB -0.381 41.675 42.059 -0.005 0.000 0.914 338 L HN 0.307 nan 8.230 nan 0.000 0.439 339 L N -0.286 120.934 121.223 -0.004 0.000 2.131 339 L HA -0.180 4.160 4.340 0.000 0.000 0.210 339 L C 1.644 178.513 176.870 -0.003 0.000 1.092 339 L CA 1.152 55.990 54.840 -0.004 0.000 0.759 339 L CB -0.215 41.842 42.059 -0.004 0.000 0.903 339 L HN 0.261 nan 8.230 nan 0.000 0.435 340 E N -0.220 119.978 120.200 -0.003 0.000 2.368 340 E HA 0.109 4.459 4.350 0.000 0.000 0.188 340 E C -0.724 175.875 176.600 -0.002 0.000 1.061 340 E CA -0.104 56.295 56.400 -0.002 0.000 0.933 340 E CB 0.206 29.905 29.700 -0.002 0.000 1.091 340 E HN 0.369 nan 8.360 nan 0.000 0.458 341 D N 0.000 120.398 120.400 -0.003 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683