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 1azm_1_A DATA FIRST_RESID 3 DATA SEQUENCE PDWGYDDKNG PEQWSKLYPI ANGNNQSPVD IKTSETKHDT SLKPISVSYN DATA SEQUENCE PATAKEIINV GHSFHVNFED NDNRSVLKGG PFSDSYRLFQ FHFHWGSTNE DATA SEQUENCE HGSEHTVDGV KYSAELHVAH WNSAKYSSLA EAASKADGLA VIGVLMKVGE DATA SEQUENCE ANPKLQKVLD ALQAIKTKGK RAPFTNFDPS TLLPSSLDFW TYPGSLTHPP DATA SEQUENCE LYESVTWIIC KESISVSSEQ LAQFRSLLSN VEGDNAVPMQ HNNRPTQPLK DATA SEQUENCE GRTVRASF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.454 177.300 0.256 0.000 1.155 3 P CA 0.000 63.246 63.100 0.243 0.000 0.800 3 P CB 0.000 31.892 31.700 0.321 0.000 0.726 4 D N 1.015 121.463 120.400 0.080 0.000 3.284 4 D HA 0.078 4.716 4.640 -0.003 0.000 0.205 4 D C 0.012 176.401 176.300 0.149 0.000 1.175 4 D CA 1.442 55.448 54.000 0.009 0.000 0.970 4 D CB -2.044 nan 40.800 nan 0.000 0.803 4 D HN 0.649 nan 8.370 nan 0.000 0.386 5 W N 0.189 121.479 121.300 -0.018 0.000 3.118 5 W HA 0.749 5.407 4.660 -0.003 0.000 0.328 5 W C 0.241 176.735 176.519 -0.042 0.000 1.239 5 W CA -0.899 56.436 57.345 -0.016 0.000 1.176 5 W CB 0.972 30.307 29.460 -0.208 0.000 1.433 5 W HN 1.079 nan 8.180 nan 0.000 0.562 6 G N 0.230 109.192 108.800 0.270 0.000 2.753 6 G HA2 0.476 4.434 3.960 -0.003 0.000 0.303 6 G HA3 0.476 4.434 3.960 -0.003 0.000 0.303 6 G C -1.974 172.992 174.900 0.109 0.000 1.242 6 G CA -0.531 44.566 45.100 -0.006 0.000 0.810 6 G HN 0.462 nan 8.290 nan 0.000 0.515 7 Y N 0.229 120.616 120.300 0.146 0.000 2.527 7 Y HA 0.341 4.889 4.550 -0.003 0.000 0.247 7 Y C 0.309 176.222 175.900 0.021 0.000 1.138 7 Y CA -0.509 57.606 58.100 0.024 0.000 1.228 7 Y CB 0.857 39.171 38.460 -0.243 0.000 1.252 7 Y HN 0.220 nan 8.280 nan 0.000 0.531 8 D N 0.058 120.561 120.400 0.172 0.000 2.383 8 D HA 0.030 4.669 4.640 -0.003 0.000 0.248 8 D C 0.822 177.195 176.300 0.122 0.000 1.170 8 D CA 0.000 54.103 54.000 0.171 0.000 0.977 8 D CB 0.762 41.642 40.800 0.134 0.000 1.120 8 D HN -0.013 nan 8.370 nan 0.000 0.481 9 D N 0.197 120.659 120.400 0.103 0.000 2.158 9 D HA -0.158 4.481 4.640 -0.003 0.000 0.197 9 D C 1.576 177.904 176.300 0.048 0.000 0.995 9 D CA 1.349 55.386 54.000 0.061 0.000 0.846 9 D CB 0.102 40.933 40.800 0.050 0.000 0.941 9 D HN 0.332 nan 8.370 nan 0.000 0.456 10 K N 0.233 120.668 120.400 0.059 0.000 2.001 10 K HA -0.091 4.227 4.320 -0.003 0.000 0.208 10 K C 1.116 177.763 176.600 0.078 0.000 1.048 10 K CA 1.429 57.751 56.287 0.058 0.000 0.932 10 K CB -0.060 32.475 32.500 0.058 0.000 0.715 10 K HN 0.172 nan 8.250 nan 0.000 0.437 11 N N -0.359 118.405 118.700 0.107 0.000 2.291 11 N HA 0.109 4.847 4.740 -0.003 0.000 0.244 11 N C 0.182 175.848 175.510 0.260 0.000 1.216 11 N CA -0.212 52.952 53.050 0.189 0.000 0.879 11 N CB 0.331 38.927 38.487 0.182 0.000 1.167 11 N HN 0.072 nan 8.380 nan 0.000 0.515 12 G N 1.137 109.977 108.800 0.067 0.000 2.611 12 G HA2 0.229 4.188 3.960 -0.003 0.000 0.273 12 G HA3 0.229 4.188 3.960 -0.003 0.000 0.273 12 G C -1.431 172.984 174.900 -0.810 0.000 1.305 12 G CA -1.063 43.940 45.100 -0.162 0.000 1.010 12 G HN -0.025 nan 8.290 nan 0.000 0.509 13 P HA -0.086 nan 4.420 nan 0.000 0.217 13 P C 1.508 178.361 177.300 -0.745 0.000 1.148 13 P CA 0.995 63.104 63.100 -1.652 0.000 0.828 13 P CB 0.247 31.359 31.700 -0.980 0.000 0.783 14 E N -0.895 119.057 120.200 -0.413 0.000 2.418 14 E HA -0.090 4.259 4.350 -0.003 0.000 0.197 14 E C 1.609 178.143 176.600 -0.110 0.000 1.026 14 E CA 0.833 57.117 56.400 -0.194 0.000 0.862 14 E CB -0.190 29.437 29.700 -0.121 0.000 0.799 14 E HN 0.450 nan 8.360 nan 0.000 0.518 15 Q N -1.640 118.096 119.800 -0.107 0.000 2.353 15 Q HA 0.018 4.356 4.340 -0.003 0.000 0.240 15 Q C 1.707 177.815 176.000 0.179 0.000 0.868 15 Q CA -0.059 55.765 55.803 0.036 0.000 0.944 15 Q CB -0.187 28.592 28.738 0.069 0.000 1.104 15 Q HN 0.291 nan 8.270 nan 0.000 0.531 16 W N 2.637 123.966 121.300 0.047 0.000 2.313 16 W HA -0.197 4.461 4.660 -0.003 0.000 0.293 16 W C 2.442 179.019 176.519 0.097 0.000 1.216 16 W CA 1.626 59.025 57.345 0.090 0.000 1.223 16 W CB -1.464 27.999 29.460 0.006 0.000 1.138 16 W HN 0.278 nan 8.180 nan 0.000 0.535 17 S N 0.182 116.033 115.700 0.252 0.000 2.383 17 S HA -0.246 4.223 4.470 -0.003 0.000 0.229 17 S C 1.796 176.455 174.600 0.097 0.000 1.030 17 S CA 1.592 59.883 58.200 0.152 0.000 1.002 17 S CB -0.555 62.696 63.200 0.086 0.000 0.829 17 S HN 0.325 nan 8.310 nan 0.000 0.467 18 K N 0.271 120.722 120.400 0.085 0.000 2.063 18 K HA 0.047 4.365 4.320 -0.003 0.000 0.208 18 K C 2.060 178.638 176.600 -0.036 0.000 1.048 18 K CA 1.495 57.800 56.287 0.030 0.000 0.928 18 K CB -0.247 32.275 32.500 0.037 0.000 0.713 18 K HN 0.341 nan 8.250 nan 0.000 0.442 19 L N -0.519 120.650 121.223 -0.090 0.000 2.354 19 L HA 0.033 4.371 4.340 -0.003 0.000 0.212 19 L C -0.026 176.467 176.870 -0.629 0.000 1.091 19 L CA 0.777 55.387 54.840 -0.383 0.000 0.828 19 L CB 0.305 42.069 42.059 -0.493 0.000 0.973 19 L HN 0.123 nan 8.230 nan 0.000 0.461 20 Y N -0.482 119.809 120.300 -0.015 0.000 2.646 20 Y HA 0.311 4.859 4.550 -0.003 0.000 0.334 20 Y C -1.672 174.224 175.900 -0.007 0.000 1.004 20 Y CA -2.234 55.839 58.100 -0.046 0.000 1.301 20 Y CB 0.534 38.913 38.460 -0.135 0.000 1.093 20 Y HN -0.070 nan 8.280 nan 0.000 0.530 21 P HA -0.197 nan 4.420 nan 0.000 0.216 21 P C 1.428 178.780 177.300 0.086 0.000 1.150 21 P CA 1.625 64.768 63.100 0.073 0.000 0.843 21 P CB 0.327 32.053 31.700 0.043 0.000 0.787 22 I N -0.765 119.862 120.570 0.096 0.000 2.502 22 I HA -0.267 3.902 4.170 -0.003 0.000 0.258 22 I C 2.219 178.381 176.117 0.076 0.000 1.172 22 I CA 1.215 62.564 61.300 0.081 0.000 1.430 22 I CB -1.046 37.004 38.000 0.083 0.000 1.086 22 I HN -0.066 nan 8.210 nan 0.000 0.440 23 A N 1.723 124.602 122.820 0.097 0.000 1.997 23 A HA -0.246 4.072 4.320 -0.003 0.000 0.221 23 A C 1.655 179.288 177.584 0.082 0.000 1.172 23 A CA 2.195 54.298 52.037 0.110 0.000 0.645 23 A CB -0.995 18.115 19.000 0.184 0.000 0.813 23 A HN 0.619 nan 8.150 nan 0.000 0.454 24 N N -0.314 118.428 118.700 0.069 0.000 2.327 24 N HA 0.339 5.078 4.740 -0.003 0.000 0.231 24 N C 0.789 176.326 175.510 0.045 0.000 1.130 24 N CA 0.135 53.214 53.050 0.048 0.000 0.845 24 N CB 0.471 38.981 38.487 0.039 0.000 1.073 24 N HN 0.458 nan 8.380 nan 0.000 0.496 25 G N 0.467 109.298 108.800 0.053 0.000 2.583 25 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.275 25 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.275 25 G C 0.435 175.364 174.900 0.049 0.000 1.342 25 G CA -0.402 44.730 45.100 0.054 0.000 1.030 25 G HN 0.327 nan 8.290 nan 0.000 0.520 26 N N -1.209 117.523 118.700 0.053 0.000 2.254 26 N HA 0.044 4.783 4.740 -0.003 0.000 0.190 26 N C 0.230 175.783 175.510 0.071 0.000 1.107 26 N CA 0.025 53.106 53.050 0.051 0.000 0.869 26 N CB 0.415 38.930 38.487 0.045 0.000 0.983 26 N HN 0.421 nan 8.380 nan 0.000 0.487 27 N N 0.760 119.515 118.700 0.091 0.000 2.599 27 N HA 0.126 4.865 4.740 -0.003 0.000 0.309 27 N C -0.969 174.634 175.510 0.156 0.000 1.743 27 N CA -0.215 52.915 53.050 0.134 0.000 0.918 27 N CB 0.648 39.220 38.487 0.141 0.000 1.339 27 N HN 0.013 nan 8.380 nan 0.000 0.493 28 Q N 0.580 120.450 119.800 0.116 0.000 2.259 28 Q HA 0.402 4.741 4.340 -0.003 0.000 0.246 28 Q C -0.267 175.797 176.000 0.106 0.000 0.920 28 Q CA 0.173 56.038 55.803 0.104 0.000 0.895 28 Q CB 1.879 30.655 28.738 0.062 0.000 1.220 28 Q HN 0.177 nan 8.270 nan 0.000 0.439 29 S N 2.303 118.059 115.700 0.092 0.000 2.607 29 S HA 0.665 5.133 4.470 -0.003 0.000 0.303 29 S C -2.303 172.223 174.600 -0.123 0.000 1.086 29 S CA -1.136 57.053 58.200 -0.018 0.000 0.995 29 S CB 1.960 65.148 63.200 -0.019 0.000 1.084 29 S HN 0.451 nan 8.310 nan 0.000 0.507 30 P HA 0.534 nan 4.420 nan 0.000 0.293 30 P C -1.003 176.066 177.300 -0.385 0.000 1.304 30 P CA -0.459 62.252 63.100 -0.649 0.000 0.767 30 P CB 0.602 31.681 31.700 -1.035 0.000 1.247 31 V N -4.451 115.236 119.914 -0.378 0.000 3.159 31 V HA 0.589 4.707 4.120 -0.003 0.000 0.308 31 V C -1.000 174.973 176.094 -0.201 0.000 1.190 31 V CA -1.040 61.089 62.300 -0.285 0.000 1.037 31 V CB 1.585 33.138 31.823 -0.450 0.000 1.060 31 V HN 0.410 nan 8.190 nan 0.000 0.437 32 D N 1.011 121.301 120.400 -0.184 0.000 2.225 32 D HA 0.471 5.110 4.640 -0.003 0.000 0.248 32 D C -0.391 175.786 176.300 -0.205 0.000 1.096 32 D CA -0.264 53.649 54.000 -0.145 0.000 0.863 32 D CB 1.075 41.810 40.800 -0.108 0.000 1.156 32 D HN 0.654 nan 8.370 nan 0.000 0.450 33 I N 4.308 124.733 120.570 -0.241 0.000 2.291 33 I HA 0.150 4.318 4.170 -0.003 0.000 0.290 33 I C 0.391 176.313 176.117 -0.324 0.000 1.050 33 I CA -0.542 60.537 61.300 -0.369 0.000 1.245 33 I CB 0.582 38.212 38.000 -0.616 0.000 1.405 33 I HN 0.121 nan 8.210 nan 0.000 0.478 34 K N 5.024 125.279 120.400 -0.242 0.000 2.273 34 K HA 0.145 4.463 4.320 -0.003 0.000 0.287 34 K C 1.402 177.905 176.600 -0.161 0.000 1.089 34 K CA -0.159 56.032 56.287 -0.161 0.000 0.909 34 K CB 0.990 33.426 32.500 -0.107 0.000 1.123 34 K HN 0.676 nan 8.250 nan 0.000 0.473 35 T N -1.481 112.992 114.554 -0.134 0.000 2.778 35 T HA -0.229 4.119 4.350 -0.003 0.000 0.269 35 T C 1.930 176.634 174.700 0.006 0.000 1.050 35 T CA 1.918 63.994 62.100 -0.040 0.000 1.137 35 T CB -0.219 68.699 68.868 0.084 0.000 0.860 35 T HN 0.483 nan 8.240 nan 0.000 0.468 36 S N 1.302 116.997 115.700 -0.008 0.000 2.481 36 S HA 0.027 4.495 4.470 -0.003 0.000 0.231 36 S C 1.592 176.185 174.600 -0.012 0.000 0.996 36 S CA 0.536 58.737 58.200 0.001 0.000 0.942 36 S CB -0.320 62.879 63.200 -0.001 0.000 0.768 36 S HN 0.738 nan 8.310 nan 0.000 0.520 37 E N 1.777 121.957 120.200 -0.033 0.000 2.501 37 E HA 0.101 4.449 4.350 -0.003 0.000 0.201 37 E C 0.052 176.630 176.600 -0.037 0.000 1.016 37 E CA 0.051 56.429 56.400 -0.036 0.000 0.920 37 E CB 0.666 30.336 29.700 -0.049 0.000 1.023 37 E HN 0.713 nan 8.360 nan 0.000 0.474 38 T N -0.594 113.940 114.554 -0.033 0.000 2.882 38 T HA 0.298 4.646 4.350 -0.003 0.000 0.287 38 T C 0.097 174.796 174.700 -0.001 0.000 1.014 38 T CA -0.608 61.484 62.100 -0.014 0.000 1.049 38 T CB 1.594 70.476 68.868 0.022 0.000 1.001 38 T HN -0.170 nan 8.240 nan 0.000 0.525 39 K N 1.457 121.858 120.400 0.002 0.000 2.323 39 K HA 0.202 4.521 4.320 -0.003 0.000 0.259 39 K C -0.274 176.321 176.600 -0.009 0.000 0.947 39 K CA -0.695 55.590 56.287 -0.002 0.000 0.819 39 K CB 1.344 33.840 32.500 -0.007 0.000 1.109 39 K HN 0.773 nan 8.250 nan 0.000 0.429 40 H N 2.781 121.779 119.070 -0.121 0.000 2.929 40 H HA -0.012 4.543 4.556 -0.002 0.000 0.317 40 H C -1.000 174.258 175.328 -0.117 0.000 1.031 40 H CA 0.366 56.314 56.048 -0.168 0.000 1.466 40 H CB 0.805 30.473 29.762 -0.158 0.000 1.482 40 H HN 0.542 nan 8.280 nan 0.000 0.561 41 D N 4.116 124.257 120.400 -0.431 0.000 2.440 41 D HA 0.074 4.712 4.640 -0.003 0.000 0.239 41 D C 0.508 176.503 176.300 -0.509 0.000 1.084 41 D CA -0.514 53.270 54.000 -0.359 0.000 0.843 41 D CB 1.456 42.148 40.800 -0.180 0.000 1.097 41 D HN 0.599 nan 8.370 nan 0.000 0.531 42 T N 1.165 115.427 114.554 -0.485 0.000 3.051 42 T HA -0.121 4.227 4.350 -0.003 0.000 0.269 42 T C 1.816 176.412 174.700 -0.173 0.000 1.127 42 T CA 1.327 63.217 62.100 -0.350 0.000 1.107 42 T CB 0.033 68.773 68.868 -0.213 0.000 0.898 42 T HN 0.489 nan 8.240 nan 0.000 0.517 43 S N 0.961 116.576 115.700 -0.142 0.000 2.461 43 S HA 0.120 4.589 4.470 -0.003 0.000 0.228 43 S C 0.823 175.390 174.600 -0.054 0.000 1.005 43 S CA -0.088 58.065 58.200 -0.079 0.000 0.942 43 S CB -0.683 62.479 63.200 -0.063 0.000 0.776 43 S HN 0.432 nan 8.310 nan 0.000 0.514 44 L N 2.374 123.559 121.223 -0.064 0.000 2.513 44 L HA 0.203 4.542 4.340 -0.003 0.000 0.272 44 L C 0.352 177.253 176.870 0.050 0.000 1.187 44 L CA 0.171 55.018 54.840 0.011 0.000 0.895 44 L CB 0.331 42.370 42.059 -0.033 0.000 1.147 44 L HN 0.252 nan 8.230 nan 0.000 0.483 45 K N 4.455 124.909 120.400 0.089 0.000 2.139 45 K HA 0.458 4.777 4.320 -0.003 0.000 0.243 45 K C -2.331 174.364 176.600 0.159 0.000 0.983 45 K CA -1.817 54.519 56.287 0.082 0.000 0.890 45 K CB 0.783 33.311 32.500 0.046 0.000 1.090 45 K HN 0.278 nan 8.250 nan 0.000 0.445 46 P HA -0.010 nan 4.420 nan 0.000 0.266 46 P C -0.409 176.926 177.300 0.057 0.000 1.195 46 P CA -0.052 63.129 63.100 0.134 0.000 0.768 46 P CB 0.141 31.879 31.700 0.063 0.000 0.838 47 I N -1.158 119.420 120.570 0.013 0.000 2.519 47 I HA 0.457 4.625 4.170 -0.003 0.000 0.287 47 I C 0.083 176.142 176.117 -0.096 0.000 1.047 47 I CA -0.171 61.056 61.300 -0.121 0.000 1.381 47 I CB 1.077 38.909 38.000 -0.279 0.000 1.417 47 I HN 0.173 nan 8.210 nan 0.000 0.540 48 S N 6.010 121.638 115.700 -0.120 0.000 2.605 48 S HA 0.653 5.121 4.470 -0.003 0.000 0.308 48 S C -0.629 173.839 174.600 -0.220 0.000 1.113 48 S CA -0.626 57.491 58.200 -0.137 0.000 1.049 48 S CB 1.243 64.384 63.200 -0.098 0.000 1.001 48 S HN 0.709 nan 8.310 nan 0.000 0.480 49 V N 2.620 122.353 119.914 -0.302 0.000 2.483 49 V HA 0.882 5.000 4.120 -0.003 0.000 0.295 49 V C 0.078 175.841 176.094 -0.551 0.000 1.035 49 V CA -0.622 61.334 62.300 -0.573 0.000 0.896 49 V CB 1.409 32.782 31.823 -0.749 0.000 0.986 49 V HN 0.788 nan 8.190 nan 0.000 0.447 50 S N 3.491 118.836 115.700 -0.591 0.000 2.383 50 S HA 0.631 5.099 4.470 -0.003 0.000 0.196 50 S C -1.398 173.097 174.600 -0.175 0.000 1.364 50 S CA -0.402 57.610 58.200 -0.314 0.000 1.212 50 S CB -0.047 63.062 63.200 -0.152 0.000 1.171 50 S HN 0.659 nan 8.310 nan 0.000 0.456 51 Y N 2.105 122.386 120.300 -0.032 0.000 2.387 51 Y HA 0.495 5.044 4.550 -0.002 0.000 0.336 51 Y C 0.451 176.361 175.900 0.016 0.000 1.067 51 Y CA -1.667 56.421 58.100 -0.021 0.000 1.114 51 Y CB 0.878 39.301 38.460 -0.063 0.000 1.208 51 Y HN 0.592 nan 8.280 nan 0.000 0.458 52 N N 3.530 122.363 118.700 0.222 0.000 2.425 52 N HA 0.332 5.070 4.740 -0.003 0.000 0.268 52 N C -2.125 173.511 175.510 0.211 0.000 0.991 52 N CA -1.913 51.236 53.050 0.165 0.000 0.931 52 N CB 1.415 39.984 38.487 0.137 0.000 1.130 52 N HN 0.201 nan 8.380 nan 0.000 0.493 53 P HA -0.095 nan 4.420 nan 0.000 0.219 53 P C 0.402 177.822 177.300 0.199 0.000 1.146 53 P CA 0.788 64.009 63.100 0.201 0.000 0.808 53 P CB 0.164 31.939 31.700 0.126 0.000 0.779 54 A N -0.590 122.320 122.820 0.151 0.000 2.239 54 A HA -0.045 4.274 4.320 -0.003 0.000 0.209 54 A C 1.877 179.547 177.584 0.143 0.000 1.171 54 A CA 1.557 53.667 52.037 0.121 0.000 0.768 54 A CB -1.466 17.587 19.000 0.088 0.000 0.790 54 A HN 0.338 nan 8.150 nan 0.000 0.478 55 T N -2.894 111.794 114.554 0.222 0.000 3.067 55 T HA 0.450 4.798 4.350 -0.003 0.000 0.257 55 T C 0.919 175.764 174.700 0.242 0.000 1.105 55 T CA 0.431 62.697 62.100 0.276 0.000 1.104 55 T CB -0.382 68.696 68.868 0.351 0.000 0.925 55 T HN 0.582 nan 8.240 nan 0.000 0.498 56 A N 1.929 124.836 122.820 0.144 0.000 2.520 56 A HA 0.459 4.778 4.320 -0.003 0.000 0.245 56 A C 1.290 178.797 177.584 -0.129 0.000 1.072 56 A CA 0.013 51.878 52.037 -0.287 0.000 0.761 56 A CB 0.251 19.213 19.000 -0.063 0.000 1.004 56 A HN 0.645 nan 8.150 nan 0.000 0.499 57 K N 1.713 121.996 120.400 -0.194 0.000 2.418 57 K HA 0.194 4.512 4.320 -0.003 0.000 0.208 57 K C 0.285 176.884 176.600 -0.002 0.000 1.261 57 K CA 0.780 57.039 56.287 -0.046 0.000 0.874 57 K CB 0.262 32.761 32.500 -0.002 0.000 1.451 57 K HN 0.834 nan 8.250 nan 0.000 0.466 58 E N 0.404 120.587 120.200 -0.028 0.000 2.433 58 E HA 0.371 4.720 4.350 -0.003 0.000 0.278 58 E C -1.586 174.976 176.600 -0.062 0.000 0.976 58 E CA -1.015 55.392 56.400 0.013 0.000 0.793 58 E CB 1.870 31.575 29.700 0.008 0.000 1.311 58 E HN 0.222 nan 8.360 nan 0.000 0.460 59 I N 2.289 122.826 120.570 -0.054 0.000 2.433 59 I HA 0.610 4.779 4.170 -0.003 0.000 0.292 59 I C -1.262 174.824 176.117 -0.052 0.000 1.001 59 I CA -1.077 60.144 61.300 -0.131 0.000 1.119 59 I CB 1.227 39.077 38.000 -0.251 0.000 1.289 59 I HN 0.694 nan 8.210 nan 0.000 0.438 60 I N 6.694 127.246 120.570 -0.030 0.000 2.722 60 I HA 0.350 4.519 4.170 -0.003 0.000 0.295 60 I C -1.371 174.712 176.117 -0.057 0.000 1.161 60 I CA -0.645 60.635 61.300 -0.034 0.000 1.032 60 I CB 2.062 40.049 38.000 -0.021 0.000 1.244 60 I HN 0.648 nan 8.210 nan 0.000 0.421 61 N N 5.422 124.083 118.700 -0.066 0.000 2.414 61 N HA 0.331 5.069 4.740 -0.003 0.000 0.256 61 N C 0.317 175.733 175.510 -0.156 0.000 1.029 61 N CA -0.509 52.489 53.050 -0.086 0.000 0.948 61 N CB 1.326 39.782 38.487 -0.052 0.000 1.102 61 N HN 0.491 nan 8.380 nan 0.000 0.496 62 V N 1.700 121.443 119.914 -0.286 0.000 3.271 62 V HA 0.533 4.652 4.120 -0.003 0.000 0.327 62 V C 1.192 177.083 176.094 -0.339 0.000 1.389 62 V CA 0.558 62.661 62.300 -0.329 0.000 1.156 62 V CB -0.512 31.036 31.823 -0.458 0.000 1.103 62 V HN 0.928 nan 8.190 nan 0.000 0.453 63 G N 2.200 110.847 108.800 -0.255 0.000 3.206 63 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.217 63 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.217 63 G C 1.066 175.868 174.900 -0.164 0.000 1.350 63 G CA 0.794 45.790 45.100 -0.173 0.000 0.836 63 G HN 1.033 nan 8.290 nan 0.000 0.548 64 H N 0.603 119.558 119.070 -0.192 0.000 2.553 64 H HA 0.605 5.159 4.556 -0.003 0.000 0.265 64 H C 0.971 176.179 175.328 -0.198 0.000 0.964 64 H CA 1.652 57.601 56.048 -0.165 0.000 1.156 64 H CB 0.440 30.105 29.762 -0.160 0.000 1.411 64 H HN 0.920 nan 8.280 nan 0.000 0.558 65 S N -0.204 115.151 115.700 -0.575 0.000 2.654 65 S HA 0.430 4.898 4.470 -0.003 0.000 0.267 65 S C -2.003 172.416 174.600 -0.303 0.000 1.151 65 S CA -0.706 57.255 58.200 -0.398 0.000 0.873 65 S CB 0.255 63.115 63.200 -0.566 0.000 1.181 65 S HN 0.305 nan 8.310 nan 0.000 0.489 66 F N 0.583 120.396 119.950 -0.228 0.000 2.551 66 F HA 0.834 5.359 4.527 -0.003 0.000 0.316 66 F C -0.649 175.069 175.800 -0.138 0.000 1.089 66 F CA -0.679 57.181 58.000 -0.234 0.000 0.915 66 F CB 0.942 39.877 39.000 -0.108 0.000 1.186 66 F HN 0.625 nan 8.300 nan 0.000 0.456 67 H N 1.222 120.259 119.070 -0.054 0.000 2.538 67 H HA 0.656 5.211 4.556 -0.002 0.000 0.353 67 H C -1.204 174.000 175.328 -0.207 0.000 1.109 67 H CA -1.458 54.497 56.048 -0.155 0.000 1.192 67 H CB 2.481 32.195 29.762 -0.080 0.000 1.555 67 H HN 0.596 nan 8.280 nan 0.000 0.518 68 V N 4.105 123.827 119.914 -0.320 0.000 2.304 68 V HA 0.109 4.227 4.120 -0.003 0.000 0.269 68 V C -0.168 175.747 176.094 -0.299 0.000 1.036 68 V CA -0.785 61.159 62.300 -0.594 0.000 0.840 68 V CB 0.267 31.285 31.823 -1.342 0.000 1.036 68 V HN 0.727 nan 8.190 nan 0.000 0.466 69 N N 3.880 122.475 118.700 -0.176 0.000 2.487 69 N HA 0.617 5.355 4.740 -0.003 0.000 0.292 69 N C -0.933 174.508 175.510 -0.115 0.000 1.108 69 N CA -0.238 52.821 53.050 0.015 0.000 0.956 69 N CB 1.815 40.352 38.487 0.082 0.000 1.176 69 N HN 0.361 nan 8.380 nan 0.000 0.484 70 F N 0.017 120.024 119.950 0.096 0.000 2.532 70 F HA 0.272 4.798 4.527 -0.002 0.000 0.321 70 F C 0.953 176.843 175.800 0.151 0.000 1.089 70 F CA -0.878 57.196 58.000 0.123 0.000 0.926 70 F CB 1.233 40.288 39.000 0.091 0.000 1.168 70 F HN 0.231 nan 8.300 nan 0.000 0.459 71 E N 2.017 122.386 120.200 0.281 0.000 2.417 71 E HA 0.018 4.366 4.350 -0.003 0.000 0.261 71 E C -0.595 176.160 176.600 0.259 0.000 1.000 71 E CA 0.306 56.839 56.400 0.221 0.000 0.919 71 E CB 0.397 30.198 29.700 0.168 0.000 0.955 71 E HN 0.507 nan 8.360 nan 0.000 0.455 72 D N 2.936 123.496 120.400 0.267 0.000 2.963 72 D HA 0.063 4.702 4.640 -0.003 0.000 0.361 72 D C -0.132 176.335 176.300 0.277 0.000 1.317 72 D CA -0.258 53.924 54.000 0.304 0.000 0.832 72 D CB -0.410 40.703 40.800 0.522 0.000 1.135 72 D HN 0.302 nan 8.370 nan 0.000 0.476 73 N N -0.251 118.559 118.700 0.185 0.000 2.356 73 N HA 0.022 4.761 4.740 -0.003 0.000 0.178 73 N C -0.522 175.048 175.510 0.099 0.000 1.075 73 N CA 0.068 53.206 53.050 0.147 0.000 0.889 73 N CB 0.580 39.134 38.487 0.111 0.000 0.999 73 N HN 0.146 nan 8.380 nan 0.000 0.464 74 D N -0.940 119.506 120.400 0.078 0.000 2.614 74 D HA 0.227 4.866 4.640 -0.003 0.000 0.264 74 D C -0.559 175.741 176.300 0.001 0.000 1.092 74 D CA -0.490 53.532 54.000 0.037 0.000 1.071 74 D CB 0.626 41.455 40.800 0.047 0.000 1.443 74 D HN -0.111 nan 8.370 nan 0.000 0.528 75 N N -0.269 118.423 118.700 -0.013 0.000 2.453 75 N HA 0.140 4.878 4.740 -0.003 0.000 0.270 75 N C 0.868 176.380 175.510 0.003 0.000 1.195 75 N CA -0.079 52.950 53.050 -0.036 0.000 0.902 75 N CB 0.863 39.310 38.487 -0.067 0.000 1.186 75 N HN 0.005 nan 8.380 nan 0.000 0.510 76 R N -0.050 120.472 120.500 0.037 0.000 2.115 76 R HA 0.080 4.418 4.340 -0.003 0.000 0.230 76 R C -0.092 176.261 176.300 0.089 0.000 1.111 76 R CA 0.824 56.961 56.100 0.062 0.000 0.976 76 R CB 0.229 30.579 30.300 0.083 0.000 0.870 76 R HN 0.005 nan 8.270 nan 0.000 0.445 77 S N 0.418 116.184 115.700 0.110 0.000 2.707 77 S HA 0.406 4.874 4.470 -0.003 0.000 0.312 77 S C -0.778 173.944 174.600 0.204 0.000 1.116 77 S CA -0.821 57.508 58.200 0.214 0.000 1.078 77 S CB 1.901 65.219 63.200 0.196 0.000 0.997 77 S HN 0.130 nan 8.310 nan 0.000 0.477 78 V N 1.312 121.334 119.914 0.181 0.000 3.114 78 V HA 0.862 4.981 4.120 -0.003 0.000 0.308 78 V C -1.365 174.724 176.094 -0.009 0.000 1.168 78 V CA -1.151 61.206 62.300 0.095 0.000 1.015 78 V CB 1.850 33.660 31.823 -0.022 0.000 1.050 78 V HN 0.644 nan 8.190 nan 0.000 0.433 79 L N 2.246 123.434 121.223 -0.058 0.000 2.346 79 L HA 0.891 5.229 4.340 -0.003 0.000 0.276 79 L C -0.394 176.382 176.870 -0.156 0.000 1.006 79 L CA 0.042 54.745 54.840 -0.227 0.000 0.817 79 L CB 1.554 43.267 42.059 -0.578 0.000 1.272 79 L HN 0.966 nan 8.230 nan 0.000 0.421 80 K N 2.946 123.273 120.400 -0.122 0.000 2.495 80 K HA 0.881 5.200 4.320 -0.003 0.000 0.268 80 K C -0.364 176.233 176.600 -0.006 0.000 1.008 80 K CA -0.622 55.647 56.287 -0.030 0.000 0.882 80 K CB 1.826 34.305 32.500 -0.035 0.000 1.443 80 K HN 0.988 nan 8.250 nan 0.000 0.447 81 G N 0.004 108.835 108.800 0.053 0.000 2.527 81 G HA2 0.136 4.094 3.960 -0.003 0.000 0.227 81 G HA3 0.136 4.094 3.960 -0.003 0.000 0.227 81 G C 0.451 175.354 174.900 0.005 0.000 1.291 81 G CA -0.037 45.078 45.100 0.024 0.000 0.904 81 G HN 1.352 nan 8.290 nan 0.000 0.577 82 G N -0.378 108.388 108.800 -0.057 0.000 2.596 82 G HA2 -0.037 3.922 3.960 -0.003 0.000 0.295 82 G HA3 -0.037 3.922 3.960 -0.003 0.000 0.295 82 G C -0.385 174.424 174.900 -0.152 0.000 1.240 82 G CA 1.767 46.769 45.100 -0.164 0.000 0.985 82 G HN 1.575 nan 8.290 nan 0.000 0.555 83 P HA 0.279 nan 4.420 nan 0.000 0.255 83 P C 0.058 177.103 177.300 -0.426 0.000 1.248 83 P CA 0.255 63.090 63.100 -0.441 0.000 0.807 83 P CB 0.034 31.395 31.700 -0.565 0.000 1.150 84 F N -0.027 119.900 119.950 -0.038 0.000 2.377 84 F HA 0.311 4.835 4.527 -0.004 0.000 0.328 84 F C 1.880 177.691 175.800 0.019 0.000 1.094 84 F CA -0.389 57.612 58.000 0.002 0.000 1.093 84 F CB 0.649 39.642 39.000 -0.010 0.000 1.214 84 F HN -0.280 nan 8.300 nan 0.000 0.518 85 S N -0.824 115.037 115.700 0.268 0.000 2.514 85 S HA 0.109 4.577 4.470 -0.003 0.000 0.223 85 S C -0.259 174.405 174.600 0.107 0.000 1.046 85 S CA -0.057 58.225 58.200 0.136 0.000 0.914 85 S CB 0.071 63.326 63.200 0.092 0.000 0.807 85 S HN 0.554 nan 8.310 nan 0.000 0.497 86 D N 1.408 121.899 120.400 0.151 0.000 2.442 86 D HA 0.484 5.123 4.640 -0.003 0.000 0.254 86 D C -0.126 176.193 176.300 0.032 0.000 1.069 86 D CA -0.280 53.732 54.000 0.020 0.000 1.017 86 D CB 1.302 42.050 40.800 -0.087 0.000 1.172 86 D HN 0.178 nan 8.370 nan 0.000 0.561 87 S N -0.211 115.436 115.700 -0.089 0.000 2.525 87 S HA 0.566 5.035 4.470 -0.003 0.000 0.290 87 S C -1.175 173.303 174.600 -0.202 0.000 1.152 87 S CA -0.608 57.543 58.200 -0.083 0.000 1.072 87 S CB 0.510 63.650 63.200 -0.100 0.000 1.027 87 S HN 0.290 nan 8.310 nan 0.000 0.500 88 Y N 0.942 121.050 120.300 -0.319 0.000 2.364 88 Y HA 0.486 5.033 4.550 -0.004 0.000 0.340 88 Y C 0.651 176.433 175.900 -0.196 0.000 0.975 88 Y CA -0.894 57.012 58.100 -0.323 0.000 1.089 88 Y CB 1.537 39.731 38.460 -0.443 0.000 1.192 88 Y HN 0.712 nan 8.280 nan 0.000 0.454 89 R N 3.448 123.818 120.500 -0.218 0.000 2.267 89 R HA 0.311 4.649 4.340 -0.003 0.000 0.319 89 R C -0.793 175.493 176.300 -0.025 0.000 1.067 89 R CA -0.743 55.210 56.100 -0.244 0.000 0.936 89 R CB 0.327 30.223 30.300 -0.674 0.000 1.006 89 R HN 0.711 nan 8.270 nan 0.000 0.452 90 L N 6.097 127.356 121.223 0.060 0.000 2.453 90 L HA 0.133 4.471 4.340 -0.003 0.000 0.272 90 L C -0.049 176.816 176.870 -0.009 0.000 1.182 90 L CA 0.669 55.382 54.840 -0.211 0.000 0.858 90 L CB 0.529 42.318 42.059 -0.450 0.000 1.120 90 L HN 0.804 nan 8.230 nan 0.000 0.474 91 F N 1.553 121.437 119.950 -0.110 0.000 2.784 91 F HA 0.444 4.969 4.527 -0.004 0.000 0.316 91 F C 0.178 176.062 175.800 0.141 0.000 1.026 91 F CA -0.046 58.035 58.000 0.135 0.000 1.188 91 F CB -0.127 39.063 39.000 0.317 0.000 0.999 91 F HN 0.557 nan 8.300 nan 0.000 0.605 92 Q N 0.676 120.140 119.800 -0.560 0.000 2.702 92 Q HA 0.418 4.756 4.340 -0.003 0.000 0.289 92 Q C -2.123 173.692 176.000 -0.307 0.000 0.923 92 Q CA -0.895 54.747 55.803 -0.268 0.000 0.787 92 Q CB 2.671 31.194 28.738 -0.359 0.000 1.476 92 Q HN 0.257 nan 8.270 nan 0.000 0.402 93 F N 0.624 120.466 119.950 -0.179 0.000 2.588 93 F HA 0.813 5.338 4.527 -0.003 0.000 0.310 93 F C -1.104 174.536 175.800 -0.266 0.000 1.082 93 F CA -0.512 57.298 58.000 -0.316 0.000 0.929 93 F CB 1.591 40.429 39.000 -0.269 0.000 1.254 93 F HN 0.686 nan 8.300 nan 0.000 0.455 94 H N -0.085 118.885 119.070 -0.166 0.000 2.918 94 H HA 0.614 5.168 4.556 -0.003 0.000 0.303 94 H C -2.236 172.790 175.328 -0.504 0.000 1.380 94 H CA -1.103 54.724 56.048 -0.368 0.000 1.134 94 H CB 1.742 31.378 29.762 -0.210 0.000 1.842 94 H HN 0.674 nan 8.280 nan 0.000 0.533 95 F N -0.276 119.563 119.950 -0.185 0.000 2.631 95 F HA 0.513 5.039 4.527 -0.002 0.000 0.328 95 F C 0.176 175.829 175.800 -0.244 0.000 1.067 95 F CA -0.642 57.303 58.000 -0.091 0.000 0.969 95 F CB 1.955 40.899 39.000 -0.093 0.000 1.332 95 F HN 0.402 nan 8.300 nan 0.000 0.490 96 H N -0.127 119.077 119.070 0.224 0.000 2.679 96 H HA 0.350 4.904 4.556 -0.003 0.000 0.360 96 H C -1.559 173.927 175.328 0.264 0.000 1.105 96 H CA -0.894 55.144 56.048 -0.017 0.000 1.196 96 H CB 2.258 31.997 29.762 -0.038 0.000 1.636 96 H HN 0.789 nan 8.280 nan 0.000 0.531 97 W N 1.476 122.928 121.300 0.253 0.000 3.018 97 W HA 0.699 5.357 4.660 -0.003 0.000 0.352 97 W C -0.957 175.689 176.519 0.213 0.000 1.230 97 W CA -1.293 56.206 57.345 0.257 0.000 1.162 97 W CB 0.560 30.211 29.460 0.319 0.000 1.483 97 W HN 0.725 nan 8.180 nan 0.000 0.584 98 G N -0.393 108.700 108.800 0.489 0.000 2.816 98 G HA2 0.421 4.379 3.960 -0.003 0.000 0.288 98 G HA3 0.421 4.379 3.960 -0.003 0.000 0.288 98 G C 0.325 175.448 174.900 0.372 0.000 1.334 98 G CA -0.378 44.929 45.100 0.345 0.000 0.978 98 G HN 1.064 nan 8.290 nan 0.000 0.493 99 S N -1.464 114.367 115.700 0.220 0.000 2.469 99 S HA -0.000 4.468 4.470 -0.003 0.000 0.238 99 S C 1.207 175.880 174.600 0.121 0.000 0.998 99 S CA 1.453 59.743 58.200 0.151 0.000 0.957 99 S CB -0.587 62.613 63.200 0.000 0.000 0.764 99 S HN 1.183 nan 8.310 nan 0.000 0.514 100 T N -1.266 113.361 114.554 0.122 0.000 2.912 100 T HA 0.477 4.825 4.350 -0.003 0.000 0.288 100 T C 0.258 175.008 174.700 0.083 0.000 1.030 100 T CA -0.874 61.277 62.100 0.086 0.000 1.020 100 T CB 1.204 70.118 68.868 0.078 0.000 1.056 100 T HN 0.175 nan 8.240 nan 0.000 0.480 101 N N 0.296 119.016 118.700 0.032 0.000 2.453 101 N HA -0.040 4.698 4.740 -0.003 0.000 0.183 101 N C 1.083 176.576 175.510 -0.029 0.000 1.041 101 N CA 0.571 53.629 53.050 0.012 0.000 0.900 101 N CB 0.089 38.564 38.487 -0.020 0.000 0.961 101 N HN 0.655 nan 8.380 nan 0.000 0.443 102 E N -0.417 119.715 120.200 -0.114 0.000 2.276 102 E HA 0.073 4.422 4.350 -0.003 0.000 0.193 102 E C -0.352 175.968 176.600 -0.467 0.000 0.983 102 E CA 0.723 56.926 56.400 -0.329 0.000 0.861 102 E CB 0.322 29.704 29.700 -0.530 0.000 0.817 102 E HN 0.429 nan 8.360 nan 0.000 0.485 103 H N -1.410 117.715 119.070 0.091 0.000 2.953 103 H HA 0.572 5.126 4.556 -0.003 0.000 0.290 103 H C 0.217 175.631 175.328 0.143 0.000 1.113 103 H CA -0.377 55.735 56.048 0.106 0.000 1.454 103 H CB 1.528 31.332 29.762 0.070 0.000 1.525 103 H HN 0.141 nan 8.280 nan 0.000 0.505 104 G N 1.503 110.467 108.800 0.274 0.000 4.250 104 G HA2 -0.008 3.951 3.960 -0.003 0.000 0.242 104 G HA3 -0.008 3.951 3.960 -0.003 0.000 0.242 104 G C 0.142 175.204 174.900 0.271 0.000 1.075 104 G CA -0.041 45.226 45.100 0.278 0.000 0.846 104 G HN 0.544 nan 8.290 nan 0.000 0.445 105 S N -0.493 115.366 115.700 0.265 0.000 2.645 105 S HA 0.455 4.923 4.470 -0.003 0.000 0.266 105 S C 0.718 175.402 174.600 0.140 0.000 1.258 105 S CA -0.210 58.131 58.200 0.235 0.000 0.990 105 S CB 2.041 65.405 63.200 0.274 0.000 0.967 105 S HN 0.158 nan 8.310 nan 0.000 0.556 106 E N 0.400 120.645 120.200 0.075 0.000 2.065 106 E HA 0.048 4.396 4.350 -0.003 0.000 0.191 106 E C -0.119 176.392 176.600 -0.148 0.000 0.960 106 E CA 0.501 56.853 56.400 -0.080 0.000 0.824 106 E CB -0.270 29.312 29.700 -0.196 0.000 0.793 106 E HN 0.758 nan 8.360 nan 0.000 0.459 107 H N 0.726 119.772 119.070 -0.040 0.000 2.629 107 H HA 0.154 4.708 4.556 -0.002 0.000 0.357 107 H C 0.131 175.448 175.328 -0.019 0.000 1.121 107 H CA 0.343 56.346 56.048 -0.075 0.000 1.406 107 H CB 0.991 30.701 29.762 -0.087 0.000 1.456 107 H HN 0.039 nan 8.280 nan 0.000 0.579 108 T N -0.622 113.977 114.554 0.075 0.000 2.924 108 T HA 0.662 5.010 4.350 -0.003 0.000 0.291 108 T C -0.846 173.863 174.700 0.015 0.000 1.045 108 T CA -0.945 61.209 62.100 0.090 0.000 1.015 108 T CB 1.232 70.140 68.868 0.066 0.000 1.103 108 T HN 0.288 nan 8.240 nan 0.000 0.496 109 V N 2.463 122.425 119.914 0.080 0.000 2.483 109 V HA 0.387 4.505 4.120 -0.003 0.000 0.297 109 V C -0.476 175.641 176.094 0.039 0.000 1.027 109 V CA -0.667 61.623 62.300 -0.018 0.000 0.855 109 V CB 1.226 33.053 31.823 0.005 0.000 0.995 109 V HN 1.133 nan 8.190 nan 0.000 0.424 110 D N 4.137 124.515 120.400 -0.037 0.000 2.751 110 D HA -0.201 4.437 4.640 -0.003 0.000 0.233 110 D C 1.348 177.654 176.300 0.010 0.000 1.149 110 D CA 1.726 55.720 54.000 -0.011 0.000 0.682 110 D CB -0.985 39.825 40.800 0.017 0.000 1.068 110 D HN 1.474 nan 8.370 nan 0.000 0.429 111 G N -1.941 106.860 108.800 0.002 0.000 2.162 111 G HA2 -0.338 3.621 3.960 -0.003 0.000 0.260 111 G HA3 -0.338 3.621 3.960 -0.003 0.000 0.260 111 G C 0.406 175.330 174.900 0.041 0.000 0.976 111 G CA 0.327 45.431 45.100 0.006 0.000 0.655 111 G HN 0.595 nan 8.290 nan 0.000 0.533 112 V N 1.267 121.236 119.914 0.092 0.000 2.406 112 V HA 0.441 4.559 4.120 -0.003 0.000 0.272 112 V C 0.690 176.934 176.094 0.250 0.000 1.043 112 V CA -0.238 62.143 62.300 0.135 0.000 0.915 112 V CB 1.538 33.433 31.823 0.119 0.000 0.988 112 V HN 0.413 nan 8.190 nan 0.000 0.466 113 K N 4.790 125.325 120.400 0.226 0.000 2.201 113 K HA 0.404 4.723 4.320 -0.003 0.000 0.278 113 K C -0.979 175.843 176.600 0.369 0.000 1.027 113 K CA -0.447 56.034 56.287 0.323 0.000 0.909 113 K CB 0.640 33.288 32.500 0.247 0.000 1.062 113 K HN 0.505 nan 8.250 nan 0.000 0.465 114 Y N 1.062 121.465 120.300 0.171 0.000 2.344 114 Y HA 0.105 4.654 4.550 -0.002 0.000 0.330 114 Y C 1.701 177.690 175.900 0.148 0.000 1.330 114 Y CA -0.531 57.658 58.100 0.148 0.000 1.479 114 Y CB 1.144 39.699 38.460 0.157 0.000 1.428 114 Y HN 0.680 nan 8.280 nan 0.000 0.544 115 S N -0.332 115.540 115.700 0.287 0.000 2.414 115 S HA 0.367 4.835 4.470 -0.003 0.000 0.227 115 S C 0.316 175.090 174.600 0.290 0.000 1.022 115 S CA 0.778 59.103 58.200 0.208 0.000 0.958 115 S CB -0.063 63.225 63.200 0.145 0.000 0.797 115 S HN 0.684 nan 8.310 nan 0.000 0.493 116 A N 0.324 123.350 122.820 0.343 0.000 2.511 116 A HA 0.748 5.066 4.320 -0.003 0.000 0.293 116 A C -1.632 176.179 177.584 0.378 0.000 1.098 116 A CA -0.690 51.593 52.037 0.410 0.000 0.643 116 A CB 1.106 20.393 19.000 0.478 0.000 1.302 116 A HN 0.115 nan 8.150 nan 0.000 0.446 117 E N -0.472 119.968 120.200 0.400 0.000 2.335 117 E HA 0.496 4.844 4.350 -0.003 0.000 0.280 117 E C -2.038 174.712 176.600 0.249 0.000 0.918 117 E CA -0.613 55.960 56.400 0.289 0.000 0.765 117 E CB 1.909 31.719 29.700 0.183 0.000 1.218 117 E HN 0.893 nan 8.360 nan 0.000 0.425 118 L N 4.162 125.506 121.223 0.201 0.000 2.289 118 L HA 0.472 4.810 4.340 -0.003 0.000 0.285 118 L C -1.464 175.431 176.870 0.041 0.000 1.049 118 L CA -0.014 54.798 54.840 -0.048 0.000 0.804 118 L CB 0.988 43.035 42.059 -0.019 0.000 1.195 118 L HN 0.605 nan 8.230 nan 0.000 0.428 119 H N 4.006 122.960 119.070 -0.193 0.000 2.539 119 H HA 0.583 5.138 4.556 -0.003 0.000 0.332 119 H C -1.105 173.997 175.328 -0.376 0.000 1.031 119 H CA -1.196 54.731 56.048 -0.203 0.000 1.206 119 H CB 1.801 31.429 29.762 -0.223 0.000 1.446 119 H HN 0.458 nan 8.280 nan 0.000 0.496 120 V N 2.863 122.703 119.914 -0.123 0.000 2.350 120 V HA 0.498 4.616 4.120 -0.003 0.000 0.285 120 V C 0.080 175.967 176.094 -0.345 0.000 1.014 120 V CA -0.724 61.435 62.300 -0.234 0.000 0.831 120 V CB 0.960 32.693 31.823 -0.150 0.000 1.000 120 V HN 0.852 nan 8.190 nan 0.000 0.433 121 A N 4.160 126.608 122.820 -0.619 0.000 2.312 121 A HA 0.908 5.227 4.320 -0.003 0.000 0.326 121 A C -0.719 176.311 177.584 -0.923 0.000 1.172 121 A CA -0.360 51.279 52.037 -0.663 0.000 0.821 121 A CB 0.618 19.143 19.000 -0.790 0.000 1.166 121 A HN 0.968 nan 8.150 nan 0.000 0.493 122 H N 0.311 119.349 119.070 -0.052 0.000 2.928 122 H HA 0.676 5.231 4.556 -0.002 0.000 0.371 122 H C -0.878 174.786 175.328 0.560 0.000 1.186 122 H CA -0.530 55.664 56.048 0.243 0.000 1.134 122 H CB 1.279 31.081 29.762 0.067 0.000 1.824 122 H HN 0.890 nan 8.280 nan 0.000 0.554 123 W N 0.736 122.313 121.300 0.462 0.000 2.864 123 W HA 0.431 5.091 4.660 -0.001 0.000 0.343 123 W C -0.994 175.509 176.519 -0.027 0.000 1.109 123 W CA -0.937 56.531 57.345 0.205 0.000 1.192 123 W CB 1.117 30.555 29.460 -0.037 0.000 1.426 123 W HN 0.665 nan 8.180 nan 0.000 0.529 124 N N 1.737 120.454 118.700 0.029 0.000 2.406 124 N HA 0.010 4.748 4.740 -0.003 0.000 0.269 124 N C 1.138 176.516 175.510 -0.220 0.000 1.210 124 N CA 0.237 52.957 53.050 -0.550 0.000 0.966 124 N CB 0.757 38.993 38.487 -0.417 0.000 1.293 124 N HN 0.453 nan 8.380 nan 0.000 0.491 125 S N 2.204 117.560 115.700 -0.574 0.000 2.470 125 S HA -0.028 4.440 4.470 -0.003 0.000 0.225 125 S C 1.813 176.261 174.600 -0.252 0.000 1.006 125 S CA 0.297 58.199 58.200 -0.496 0.000 0.934 125 S CB 0.177 62.948 63.200 -0.715 0.000 0.778 125 S HN 0.586 nan 8.310 nan 0.000 0.517 126 A N 1.677 124.309 122.820 -0.313 0.000 2.014 126 A HA 0.155 4.474 4.320 -0.003 0.000 0.218 126 A C 2.215 179.652 177.584 -0.245 0.000 1.163 126 A CA 0.903 52.797 52.037 -0.239 0.000 0.652 126 A CB -0.203 18.656 19.000 -0.235 0.000 0.808 126 A HN 0.455 nan 8.150 nan 0.000 0.449 127 K N -2.153 118.043 120.400 -0.340 0.000 2.262 127 K HA 0.194 4.513 4.320 -0.003 0.000 0.200 127 K C -0.389 175.802 176.600 -0.682 0.000 1.058 127 K CA 0.293 56.223 56.287 -0.596 0.000 0.974 127 K CB 0.198 32.099 32.500 -0.999 0.000 0.910 127 K HN 0.499 nan 8.250 nan 0.000 0.484 128 Y N -0.332 119.994 120.300 0.044 0.000 2.596 128 Y HA 0.127 4.676 4.550 -0.002 0.000 0.326 128 Y C 1.555 177.545 175.900 0.150 0.000 1.167 128 Y CA -0.771 57.377 58.100 0.079 0.000 1.246 128 Y CB 1.352 39.847 38.460 0.059 0.000 1.347 128 Y HN -0.130 nan 8.280 nan 0.000 0.515 129 S N -0.786 115.051 115.700 0.229 0.000 2.439 129 S HA 0.098 4.566 4.470 -0.003 0.000 0.224 129 S C 0.243 174.892 174.600 0.082 0.000 1.029 129 S CA 0.429 58.714 58.200 0.142 0.000 0.946 129 S CB -0.161 63.070 63.200 0.052 0.000 0.797 129 S HN 0.606 nan 8.310 nan 0.000 0.504 130 S N 0.072 115.671 115.700 -0.168 0.000 2.625 130 S HA 0.562 5.031 4.470 -0.003 0.000 0.271 130 S C 0.228 174.114 174.600 -1.190 0.000 1.161 130 S CA -0.818 56.991 58.200 -0.651 0.000 0.820 130 S CB 1.162 64.142 63.200 -0.367 0.000 1.137 130 S HN 0.051 nan 8.310 nan 0.000 0.470 131 L N 1.576 121.835 121.223 -1.607 0.000 2.083 131 L HA 0.178 4.516 4.340 -0.003 0.000 0.209 131 L C 2.593 179.022 176.870 -0.735 0.000 1.083 131 L CA 2.660 56.613 54.840 -1.478 0.000 0.752 131 L CB -1.356 39.813 42.059 -1.484 0.000 0.899 131 L HN 0.966 nan 8.230 nan 0.000 0.433 132 A N -0.724 121.774 122.820 -0.537 0.000 1.917 132 A HA -0.296 4.023 4.320 -0.003 0.000 0.219 132 A C 2.349 179.754 177.584 -0.298 0.000 1.182 132 A CA 2.087 53.930 52.037 -0.324 0.000 0.633 132 A CB -0.777 18.081 19.000 -0.237 0.000 0.819 132 A HN 0.657 nan 8.150 nan 0.000 0.448 133 E N -0.497 119.516 120.200 -0.313 0.000 2.015 133 E HA -0.083 4.265 4.350 -0.003 0.000 0.191 133 E C 2.280 178.617 176.600 -0.438 0.000 0.991 133 E CA 0.891 57.126 56.400 -0.275 0.000 0.802 133 E CB -0.252 29.363 29.700 -0.142 0.000 0.759 133 E HN 0.518 nan 8.360 nan 0.000 0.447 134 A N 1.278 123.810 122.820 -0.481 0.000 1.978 134 A HA -0.168 4.150 4.320 -0.003 0.000 0.220 134 A C 2.352 179.664 177.584 -0.454 0.000 1.170 134 A CA 1.828 53.490 52.037 -0.625 0.000 0.636 134 A CB -0.742 18.165 19.000 -0.155 0.000 0.810 134 A HN 0.407 nan 8.150 nan 0.000 0.448 135 A N 0.072 122.686 122.820 -0.343 0.000 2.032 135 A HA -0.095 4.223 4.320 -0.003 0.000 0.221 135 A C 2.177 179.589 177.584 -0.285 0.000 1.165 135 A CA 2.209 54.124 52.037 -0.204 0.000 0.645 135 A CB -0.640 18.291 19.000 -0.116 0.000 0.807 135 A HN 1.074 nan 8.150 nan 0.000 0.453 136 S N -1.749 113.620 115.700 -0.552 0.000 2.578 136 S HA 0.291 4.760 4.470 -0.003 0.000 0.231 136 S C 0.394 174.748 174.600 -0.409 0.000 0.994 136 S CA -0.549 57.181 58.200 -0.784 0.000 0.956 136 S CB 0.236 62.763 63.200 -1.122 0.000 0.870 136 S HN 0.410 nan 8.310 nan 0.000 0.494 137 K N 1.080 121.264 120.400 -0.359 0.000 2.118 137 K HA 0.594 4.913 4.320 -0.003 0.000 0.267 137 K C 1.175 177.720 176.600 -0.091 0.000 0.991 137 K CA 0.119 56.259 56.287 -0.245 0.000 0.916 137 K CB 1.289 33.526 32.500 -0.438 0.000 1.041 137 K HN 0.151 nan 8.250 nan 0.000 0.455 138 A N 2.189 125.008 122.820 -0.002 0.000 1.948 138 A HA -0.199 4.119 4.320 -0.003 0.000 0.220 138 A C 1.147 178.795 177.584 0.106 0.000 1.177 138 A CA 2.260 54.332 52.037 0.057 0.000 0.636 138 A CB -0.342 18.701 19.000 0.072 0.000 0.815 138 A HN 0.845 nan 8.150 nan 0.000 0.449 139 D N -1.745 118.753 120.400 0.164 0.000 2.402 139 D HA 0.212 4.850 4.640 -0.003 0.000 0.216 139 D C 1.347 177.845 176.300 0.329 0.000 1.128 139 D CA 0.598 54.757 54.000 0.265 0.000 0.833 139 D CB -0.816 40.158 40.800 0.292 0.000 0.971 139 D HN 0.233 nan 8.370 nan 0.000 0.503 140 G N 0.611 109.514 108.800 0.171 0.000 2.421 140 G HA2 0.004 3.962 3.960 -0.003 0.000 0.216 140 G HA3 0.004 3.962 3.960 -0.003 0.000 0.216 140 G C 0.704 175.759 174.900 0.257 0.000 1.171 140 G CA 0.454 45.604 45.100 0.084 0.000 0.775 140 G HN 0.302 nan 8.290 nan 0.000 0.543 141 L N -0.284 121.079 121.223 0.234 0.000 2.354 141 L HA 0.731 5.070 4.340 -0.003 0.000 0.269 141 L C -0.517 176.379 176.870 0.043 0.000 1.005 141 L CA -1.112 53.872 54.840 0.240 0.000 0.819 141 L CB 2.477 44.610 42.059 0.124 0.000 1.311 141 L HN 0.070 nan 8.230 nan 0.000 0.423 142 A N 2.306 125.089 122.820 -0.063 0.000 2.319 142 A HA 0.782 5.101 4.320 -0.003 0.000 0.310 142 A C -0.975 176.465 177.584 -0.240 0.000 1.152 142 A CA -0.476 51.346 52.037 -0.358 0.000 0.783 142 A CB 1.479 19.931 19.000 -0.915 0.000 1.184 142 A HN 0.368 nan 8.150 nan 0.000 0.474 143 V N 3.927 123.537 119.914 -0.507 0.000 2.495 143 V HA 0.399 4.518 4.120 -0.003 0.000 0.298 143 V C -0.257 175.639 176.094 -0.330 0.000 1.031 143 V CA -0.308 61.664 62.300 -0.546 0.000 0.871 143 V CB 1.587 32.735 31.823 -1.125 0.000 0.988 143 V HN 0.777 nan 8.190 nan 0.000 0.432 144 I N 3.805 124.324 120.570 -0.084 0.000 2.325 144 I HA 0.565 4.733 4.170 -0.003 0.000 0.291 144 I C 0.880 177.101 176.117 0.172 0.000 1.019 144 I CA 0.118 61.441 61.300 0.039 0.000 1.302 144 I CB 1.355 39.386 38.000 0.051 0.000 1.401 144 I HN 0.737 nan 8.210 nan 0.000 0.485 145 G N 5.662 114.641 108.800 0.299 0.000 2.372 145 G HA2 0.614 4.573 3.960 -0.003 0.000 0.323 145 G HA3 0.614 4.573 3.960 -0.003 0.000 0.323 145 G C -1.000 174.056 174.900 0.261 0.000 1.152 145 G CA -0.330 45.030 45.100 0.434 0.000 0.906 145 G HN 0.354 nan 8.290 nan 0.000 0.460 146 V N 3.635 123.693 119.914 0.240 0.000 2.483 146 V HA 0.342 4.460 4.120 -0.003 0.000 0.297 146 V C 0.175 176.375 176.094 0.177 0.000 1.027 146 V CA -0.683 61.719 62.300 0.169 0.000 0.855 146 V CB 1.454 33.362 31.823 0.141 0.000 0.995 146 V HN 0.645 nan 8.190 nan 0.000 0.424 147 L N 5.547 126.836 121.223 0.109 0.000 2.380 147 L HA 0.481 4.820 4.340 -0.003 0.000 0.273 147 L C -0.046 176.934 176.870 0.183 0.000 1.138 147 L CA 0.269 55.142 54.840 0.054 0.000 0.832 147 L CB 0.655 42.520 42.059 -0.323 0.000 1.124 147 L HN 0.522 nan 8.230 nan 0.000 0.454 148 M N 4.615 124.384 119.600 0.283 0.000 2.321 148 M HA 0.411 4.889 4.480 -0.003 0.000 0.315 148 M C -0.566 175.939 176.300 0.342 0.000 1.052 148 M CA -0.446 55.035 55.300 0.302 0.000 0.936 148 M CB 2.222 35.010 32.600 0.313 0.000 1.639 148 M HN 0.399 nan 8.290 nan 0.000 0.433 149 K N 3.277 123.839 120.400 0.271 0.000 2.413 149 K HA 0.419 4.738 4.320 -0.003 0.000 0.257 149 K C -1.276 175.382 176.600 0.098 0.000 0.946 149 K CA -0.553 55.848 56.287 0.189 0.000 0.823 149 K CB 2.162 34.787 32.500 0.208 0.000 1.109 149 K HN 0.641 nan 8.250 nan 0.000 0.427 150 V N 4.538 124.485 119.914 0.054 0.000 2.644 150 V HA 0.273 4.391 4.120 -0.003 0.000 0.305 150 V C 0.536 176.633 176.094 0.006 0.000 1.053 150 V CA 2.060 64.370 62.300 0.016 0.000 1.186 150 V CB 0.197 32.013 31.823 -0.011 0.000 0.895 150 V HN 1.093 nan 8.190 nan 0.000 0.490 151 G N 5.756 114.559 108.800 0.005 0.000 2.825 151 G HA2 0.166 4.124 3.960 -0.003 0.000 0.100 151 G HA3 0.166 4.124 3.960 -0.003 0.000 0.100 151 G C -0.513 174.387 174.900 0.001 0.000 1.195 151 G CA -0.566 44.536 45.100 0.004 0.000 1.317 151 G HN 0.535 nan 8.290 nan 0.000 0.632 152 E N 1.133 121.338 120.200 0.009 0.000 2.392 152 E HA 0.484 4.832 4.350 -0.003 0.000 0.264 152 E C 0.710 177.313 176.600 0.005 0.000 1.024 152 E CA 0.233 56.637 56.400 0.006 0.000 0.903 152 E CB 1.423 31.130 29.700 0.013 0.000 0.963 152 E HN 0.716 nan 8.360 nan 0.000 0.432 153 A N 3.348 126.166 122.820 -0.005 0.000 2.483 153 A HA -0.013 4.305 4.320 -0.003 0.000 0.238 153 A C 0.392 177.984 177.584 0.012 0.000 1.070 153 A CA 0.101 52.132 52.037 -0.010 0.000 0.770 153 A CB -0.093 18.895 19.000 -0.020 0.000 1.008 153 A HN 0.716 nan 8.150 nan 0.000 0.497 154 N N 2.239 120.950 118.700 0.020 0.000 2.476 154 N HA 0.371 5.110 4.740 -0.003 0.000 0.257 154 N C -1.816 173.729 175.510 0.058 0.000 0.970 154 N CA -2.020 51.060 53.050 0.050 0.000 0.938 154 N CB 1.518 40.050 38.487 0.075 0.000 1.144 154 N HN 0.340 nan 8.380 nan 0.000 0.500 155 P HA -0.127 nan 4.420 nan 0.000 0.223 155 P C 0.195 177.557 177.300 0.104 0.000 1.151 155 P CA 1.138 64.278 63.100 0.067 0.000 0.787 155 P CB 0.243 31.975 31.700 0.053 0.000 0.788 156 K N -0.315 120.161 120.400 0.127 0.000 2.439 156 K HA 0.061 4.379 4.320 -0.003 0.000 0.197 156 K C 1.958 178.715 176.600 0.262 0.000 1.041 156 K CA 0.578 56.978 56.287 0.187 0.000 0.970 156 K CB -0.352 32.247 32.500 0.165 0.000 0.773 156 K HN 0.239 nan 8.250 nan 0.000 0.479 157 L N 0.668 122.018 121.223 0.212 0.000 2.418 157 L HA -0.075 4.263 4.340 -0.003 0.000 0.218 157 L C 2.414 179.394 176.870 0.184 0.000 1.125 157 L CA 0.307 55.286 54.840 0.232 0.000 0.835 157 L CB -0.174 41.972 42.059 0.146 0.000 0.953 157 L HN 0.125 nan 8.230 nan 0.000 0.454 158 Q N 1.189 121.075 119.800 0.143 0.000 2.062 158 Q HA -0.261 4.077 4.340 -0.003 0.000 0.209 158 Q C 2.097 178.163 176.000 0.111 0.000 0.996 158 Q CA 1.934 57.796 55.803 0.098 0.000 0.859 158 Q CB -0.056 28.730 28.738 0.079 0.000 0.920 158 Q HN 0.284 nan 8.270 nan 0.000 0.415 159 K N -0.933 119.560 120.400 0.156 0.000 2.103 159 K HA -0.138 4.181 4.320 -0.003 0.000 0.207 159 K C 2.008 178.725 176.600 0.195 0.000 1.048 159 K CA 1.517 57.885 56.287 0.135 0.000 0.930 159 K CB -0.190 32.378 32.500 0.113 0.000 0.716 159 K HN 0.114 nan 8.250 nan 0.000 0.444 160 V N 1.820 121.858 119.914 0.207 0.000 2.307 160 V HA -0.218 3.900 4.120 -0.003 0.000 0.245 160 V C 2.225 178.361 176.094 0.070 0.000 1.045 160 V CA 1.506 63.918 62.300 0.187 0.000 1.024 160 V CB -0.423 31.603 31.823 0.339 0.000 0.651 160 V HN 0.249 nan 8.190 nan 0.000 0.449 161 L N -0.119 121.143 121.223 0.066 0.000 2.083 161 L HA -0.180 4.158 4.340 -0.003 0.000 0.209 161 L C 2.272 179.117 176.870 -0.041 0.000 1.083 161 L CA 1.488 56.313 54.840 -0.025 0.000 0.752 161 L CB -0.816 41.212 42.059 -0.052 0.000 0.899 161 L HN 0.320 nan 8.230 nan 0.000 0.433 162 D N 0.349 120.751 120.400 0.003 0.000 2.219 162 D HA -0.100 4.538 4.640 -0.003 0.000 0.205 162 D C 2.234 178.531 176.300 -0.006 0.000 0.970 162 D CA 1.319 55.316 54.000 -0.005 0.000 0.851 162 D CB 0.049 40.857 40.800 0.013 0.000 0.943 162 D HN 0.316 nan 8.370 nan 0.000 0.488 163 A N 0.690 123.525 122.820 0.025 0.000 2.015 163 A HA -0.062 4.257 4.320 -0.003 0.000 0.219 163 A C 2.276 179.818 177.584 -0.071 0.000 1.163 163 A CA 0.463 52.520 52.037 0.034 0.000 0.646 163 A CB -0.602 18.502 19.000 0.173 0.000 0.806 163 A HN 0.205 nan 8.150 nan 0.000 0.448 164 L N -0.744 120.389 121.223 -0.151 0.000 2.187 164 L HA -0.290 4.049 4.340 -0.003 0.000 0.213 164 L C 2.681 179.469 176.870 -0.138 0.000 1.100 164 L CA 1.521 56.228 54.840 -0.221 0.000 0.765 164 L CB -0.745 41.139 42.059 -0.291 0.000 0.904 164 L HN 0.523 nan 8.230 nan 0.000 0.437 165 Q N -0.051 119.694 119.800 -0.091 0.000 2.170 165 Q HA -0.158 4.181 4.340 -0.003 0.000 0.203 165 Q C 2.256 178.223 176.000 -0.054 0.000 0.976 165 Q CA 1.541 57.304 55.803 -0.065 0.000 0.858 165 Q CB -0.209 28.500 28.738 -0.047 0.000 0.907 165 Q HN 0.569 nan 8.270 nan 0.000 0.433 166 A N 0.905 123.695 122.820 -0.050 0.000 2.208 166 A HA 0.080 4.398 4.320 -0.003 0.000 0.209 166 A C 1.334 178.891 177.584 -0.044 0.000 1.161 166 A CA 0.227 52.241 52.037 -0.037 0.000 0.782 166 A CB -0.180 18.807 19.000 -0.021 0.000 0.816 166 A HN 0.475 nan 8.150 nan 0.000 0.477 167 I N -4.788 115.743 120.570 -0.065 0.000 2.944 167 I HA 0.473 4.641 4.170 -0.003 0.000 0.334 167 I C 0.726 176.804 176.117 -0.066 0.000 1.420 167 I CA -0.555 60.707 61.300 -0.063 0.000 0.856 167 I CB 0.763 38.718 38.000 -0.075 0.000 2.091 167 I HN -0.146 nan 8.210 nan 0.000 0.571 168 K N 1.995 122.363 120.400 -0.054 0.000 2.057 168 K HA -0.003 4.315 4.320 -0.003 0.000 0.207 168 K C 0.849 177.430 176.600 -0.031 0.000 1.049 168 K CA 2.207 58.467 56.287 -0.045 0.000 0.931 168 K CB -0.177 32.301 32.500 -0.037 0.000 0.714 168 K HN 0.755 nan 8.250 nan 0.000 0.440 169 T N -2.280 112.257 114.554 -0.029 0.000 2.942 169 T HA 0.351 4.700 4.350 -0.003 0.000 0.289 169 T C -0.617 174.063 174.700 -0.033 0.000 1.044 169 T CA -1.109 60.976 62.100 -0.025 0.000 1.023 169 T CB 1.527 70.383 68.868 -0.020 0.000 1.123 169 T HN 0.094 nan 8.240 nan 0.000 0.512 170 K N 0.331 120.709 120.400 -0.036 0.000 2.491 170 K HA 0.337 4.655 4.320 -0.003 0.000 0.279 170 K C 1.432 178.005 176.600 -0.045 0.000 1.026 170 K CA 1.371 57.628 56.287 -0.051 0.000 1.070 170 K CB -0.757 31.711 32.500 -0.054 0.000 0.887 170 K HN 1.158 nan 8.250 nan 0.000 0.481 171 G N 3.012 111.781 108.800 -0.052 0.000 2.195 171 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.246 171 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.246 171 G C -0.273 174.608 174.900 -0.031 0.000 0.984 171 G CA -0.040 45.037 45.100 -0.038 0.000 0.633 171 G HN 0.558 nan 8.290 nan 0.000 0.525 172 K N 0.955 121.334 120.400 -0.034 0.000 2.237 172 K HA 0.553 4.871 4.320 -0.003 0.000 0.270 172 K C 0.740 177.323 176.600 -0.029 0.000 1.015 172 K CA 0.072 56.342 56.287 -0.028 0.000 0.949 172 K CB 0.932 33.413 32.500 -0.031 0.000 0.976 172 K HN 0.784 nan 8.250 nan 0.000 0.472 173 R N -0.561 119.928 120.500 -0.020 0.000 2.707 173 R HA 0.800 5.138 4.340 -0.003 0.000 0.272 173 R C -1.447 174.850 176.300 -0.005 0.000 1.011 173 R CA -1.162 54.930 56.100 -0.014 0.000 0.893 173 R CB 1.710 32.006 30.300 -0.007 0.000 1.233 173 R HN 0.545 nan 8.270 nan 0.000 0.464 174 A N 1.683 124.506 122.820 0.005 0.000 2.574 174 A HA 0.700 5.018 4.320 -0.003 0.000 0.297 174 A C -2.875 174.738 177.584 0.049 0.000 1.062 174 A CA -1.912 50.137 52.037 0.021 0.000 0.686 174 A CB 1.661 20.674 19.000 0.022 0.000 1.285 174 A HN 0.511 nan 8.150 nan 0.000 0.403 175 P HA 0.361 nan 4.420 nan 0.000 0.266 175 P C -1.031 176.332 177.300 0.104 0.000 1.195 175 P CA 0.521 63.650 63.100 0.049 0.000 0.768 175 P CB 0.072 31.783 31.700 0.019 0.000 0.838 176 F N 2.831 122.736 119.950 -0.075 0.000 2.831 176 F HA 0.427 4.952 4.527 -0.003 0.000 0.346 176 F C -0.558 175.191 175.800 -0.085 0.000 1.224 176 F CA 0.035 57.979 58.000 -0.094 0.000 1.048 176 F CB 1.136 40.049 39.000 -0.144 0.000 1.339 176 F HN 0.362 nan 8.300 nan 0.000 0.514 177 T N 0.791 115.148 114.554 -0.329 0.000 2.864 177 T HA 0.439 4.788 4.350 -0.003 0.000 0.289 177 T C -0.486 174.136 174.700 -0.129 0.000 1.082 177 T CA -0.974 61.036 62.100 -0.150 0.000 1.009 177 T CB 1.576 70.407 68.868 -0.063 0.000 1.234 177 T HN 0.625 nan 8.240 nan 0.000 0.526 178 N N -0.244 118.465 118.700 0.014 0.000 2.671 178 N HA -0.146 4.592 4.740 -0.003 0.000 0.261 178 N C -1.511 174.104 175.510 0.176 0.000 1.053 178 N CA 0.479 53.573 53.050 0.074 0.000 0.732 178 N CB -1.353 37.152 38.487 0.031 0.000 0.887 178 N HN 0.601 nan 8.380 nan 0.000 0.546 179 F N 1.038 121.041 119.950 0.089 0.000 2.588 179 F HA 0.360 4.886 4.527 -0.002 0.000 0.314 179 F C -1.325 174.687 175.800 0.353 0.000 1.134 179 F CA -1.184 56.933 58.000 0.195 0.000 0.961 179 F CB 1.577 40.730 39.000 0.256 0.000 1.239 179 F HN -0.036 nan 8.300 nan 0.000 0.448 180 D N 7.910 128.110 120.400 -0.334 0.000 2.427 180 D HA 0.378 5.016 4.640 -0.003 0.000 0.226 180 D C -1.889 174.087 176.300 -0.541 0.000 1.076 180 D CA -2.506 51.364 54.000 -0.216 0.000 0.849 180 D CB 1.998 42.753 40.800 -0.075 0.000 1.052 180 D HN 0.265 nan 8.370 nan 0.000 0.515 181 P HA -0.117 nan 4.420 nan 0.000 0.226 181 P C 1.056 178.288 177.300 -0.114 0.000 1.153 181 P CA 0.507 63.464 63.100 -0.237 0.000 0.777 181 P CB 0.179 31.744 31.700 -0.224 0.000 0.794 182 S N -0.178 115.571 115.700 0.082 0.000 2.507 182 S HA -0.106 4.363 4.470 -0.003 0.000 0.235 182 S C 1.814 176.406 174.600 -0.015 0.000 0.988 182 S CA 1.586 59.840 58.200 0.090 0.000 0.944 182 S CB -1.893 61.339 63.200 0.053 0.000 0.762 182 S HN 0.339 nan 8.310 nan 0.000 0.526 183 T N 0.198 114.703 114.554 -0.081 0.000 3.035 183 T HA 0.178 4.526 4.350 -0.003 0.000 0.268 183 T C 1.545 176.243 174.700 -0.004 0.000 1.109 183 T CA 0.632 62.693 62.100 -0.066 0.000 1.119 183 T CB -0.588 68.204 68.868 -0.126 0.000 0.900 183 T HN 0.459 nan 8.240 nan 0.000 0.503 184 L N -0.034 121.186 121.223 -0.005 0.000 2.509 184 L HA 0.379 4.718 4.340 -0.003 0.000 0.222 184 L C 0.833 177.733 176.870 0.050 0.000 1.123 184 L CA -0.034 54.836 54.840 0.051 0.000 0.856 184 L CB -0.256 41.814 42.059 0.018 0.000 0.985 184 L HN 0.236 nan 8.230 nan 0.000 0.456 185 L N 0.996 122.235 121.223 0.027 0.000 2.418 185 L HA 0.268 4.606 4.340 -0.003 0.000 0.265 185 L C -1.722 175.169 176.870 0.034 0.000 1.143 185 L CA -1.919 52.941 54.840 0.034 0.000 0.809 185 L CB -0.035 42.037 42.059 0.021 0.000 1.124 185 L HN -0.129 nan 8.230 nan 0.000 0.456 186 P HA 0.042 nan 4.420 nan 0.000 0.271 186 P C 0.271 177.576 177.300 0.007 0.000 1.244 186 P CA -0.294 62.822 63.100 0.028 0.000 0.793 186 P CB 0.836 32.551 31.700 0.026 0.000 0.984 187 S N -0.276 115.424 115.700 0.001 0.000 2.356 187 S HA -0.051 4.417 4.470 -0.003 0.000 0.223 187 S C 1.027 175.613 174.600 -0.023 0.000 1.032 187 S CA 1.274 59.468 58.200 -0.010 0.000 1.005 187 S CB -0.482 62.712 63.200 -0.010 0.000 0.867 187 S HN 0.758 nan 8.310 nan 0.000 0.449 188 S N 0.667 116.346 115.700 -0.036 0.000 2.541 188 S HA 0.536 5.004 4.470 -0.003 0.000 0.283 188 S C 0.044 174.617 174.600 -0.045 0.000 1.196 188 S CA -0.720 57.448 58.200 -0.055 0.000 1.062 188 S CB 1.208 64.352 63.200 -0.094 0.000 1.009 188 S HN 0.298 nan 8.310 nan 0.000 0.502 189 L N 1.277 122.487 121.223 -0.022 0.000 2.872 189 L HA 0.292 4.631 4.340 -0.003 0.000 0.245 189 L C -0.117 176.821 176.870 0.113 0.000 1.211 189 L CA -0.328 54.530 54.840 0.029 0.000 1.013 189 L CB -0.275 41.797 42.059 0.021 0.000 1.326 189 L HN 0.654 nan 8.230 nan 0.000 0.525 190 D N 1.671 122.057 120.400 -0.024 0.000 2.423 190 D HA 0.261 4.899 4.640 -0.003 0.000 0.238 190 D C -0.242 176.047 176.300 -0.018 0.000 1.142 190 D CA 0.807 54.750 54.000 -0.095 0.000 0.884 190 D CB 1.080 41.585 40.800 -0.491 0.000 1.199 190 D HN 0.016 nan 8.370 nan 0.000 0.438 191 F N -1.316 118.611 119.950 -0.038 0.000 2.745 191 F HA 0.630 5.154 4.527 -0.005 0.000 0.316 191 F C -1.602 174.161 175.800 -0.062 0.000 1.155 191 F CA -1.383 56.564 58.000 -0.088 0.000 0.937 191 F CB 1.121 40.120 39.000 -0.002 0.000 1.361 191 F HN 0.153 nan 8.300 nan 0.000 0.472 192 W N 0.560 122.057 121.300 0.328 0.000 2.666 192 W HA 0.625 5.283 4.660 -0.002 0.000 0.334 192 W C -0.816 175.918 176.519 0.358 0.000 1.051 192 W CA -0.834 56.638 57.345 0.212 0.000 1.224 192 W CB 2.051 31.608 29.460 0.162 0.000 1.405 192 W HN 0.715 nan 8.180 nan 0.000 0.513 193 T N 2.706 117.566 114.554 0.509 0.000 2.912 193 T HA 0.676 5.024 4.350 -0.003 0.000 0.299 193 T C -1.695 173.213 174.700 0.348 0.000 1.052 193 T CA -0.228 62.094 62.100 0.370 0.000 0.996 193 T CB 1.382 70.415 68.868 0.274 0.000 1.070 193 T HN 0.325 nan 8.240 nan 0.000 0.465 194 Y N 2.108 122.532 120.300 0.206 0.000 2.592 194 Y HA 0.766 5.314 4.550 -0.003 0.000 0.334 194 Y C -3.241 172.787 175.900 0.213 0.000 1.136 194 Y CA -2.612 55.587 58.100 0.165 0.000 1.042 194 Y CB 0.812 39.351 38.460 0.132 0.000 1.325 194 Y HN 0.387 nan 8.280 nan 0.000 0.457 195 P HA 0.499 nan 4.420 nan 0.000 0.287 195 P C -0.407 177.035 177.300 0.238 0.000 1.281 195 P CA 0.405 63.572 63.100 0.111 0.000 0.781 195 P CB 1.750 33.535 31.700 0.142 0.000 0.903 196 G N 1.639 110.563 108.800 0.206 0.000 3.003 196 G HA2 0.665 4.624 3.960 -0.003 0.000 0.243 196 G HA3 0.665 4.624 3.960 -0.003 0.000 0.243 196 G C -0.912 174.188 174.900 0.333 0.000 1.176 196 G CA -0.316 45.020 45.100 0.393 0.000 0.812 196 G HN 0.651 nan 8.290 nan 0.000 0.584 197 S N -1.606 114.345 115.700 0.419 0.000 2.794 197 S HA 0.695 5.164 4.470 -0.003 0.000 0.299 197 S C -0.611 174.190 174.600 0.335 0.000 1.179 197 S CA -0.768 57.602 58.200 0.284 0.000 0.838 197 S CB 0.798 64.101 63.200 0.172 0.000 1.206 197 S HN 0.631 nan 8.310 nan 0.000 0.523 198 L N 1.749 123.053 121.223 0.135 0.000 2.456 198 L HA 0.242 4.580 4.340 -0.003 0.000 0.272 198 L C 1.788 178.662 176.870 0.007 0.000 1.189 198 L CA 0.140 54.992 54.840 0.020 0.000 0.846 198 L CB 0.652 42.600 42.059 -0.186 0.000 1.111 198 L HN 1.091 nan 8.230 nan 0.000 0.475 199 T N -2.387 112.192 114.554 0.043 0.000 3.129 199 T HA 0.071 4.419 4.350 -0.003 0.000 0.251 199 T C 0.180 174.959 174.700 0.131 0.000 1.117 199 T CA 0.084 62.250 62.100 0.111 0.000 1.034 199 T CB -0.396 68.564 68.868 0.153 0.000 0.968 199 T HN 0.793 nan 8.240 nan 0.000 0.526 200 H N -2.370 116.598 119.070 -0.170 0.000 2.985 200 H HA 0.713 5.267 4.556 -0.002 0.000 0.360 200 H C -3.510 171.110 175.328 -1.180 0.000 1.221 200 H CA -2.900 52.657 56.048 -0.819 0.000 1.121 200 H CB 0.067 29.440 29.762 -0.649 0.000 1.854 200 H HN -0.218 nan 8.280 nan 0.000 0.551 201 P HA -0.030 nan 4.420 nan 0.000 0.264 201 P C -1.772 174.831 177.300 -1.162 0.000 1.179 201 P CA -0.701 61.307 63.100 -1.820 0.000 0.763 201 P CB 0.336 30.418 31.700 -2.697 0.000 0.806 202 P HA 0.032 nan 4.420 nan 0.000 0.247 202 P C 0.286 177.001 177.300 -0.974 0.000 1.225 202 P CA 0.319 62.726 63.100 -1.156 0.000 0.768 202 P CB -0.135 30.923 31.700 -1.069 0.000 1.020 203 L N -3.502 117.255 121.223 -0.777 0.000 4.001 203 L HA -0.243 4.095 4.340 -0.003 0.000 0.413 203 L C -0.149 176.609 176.870 -0.187 0.000 1.185 203 L CA 0.046 54.636 54.840 -0.418 0.000 0.963 203 L CB -2.674 39.179 42.059 -0.342 0.000 1.976 203 L HN 0.042 nan 8.230 nan 0.000 0.939 204 Y N 0.780 121.001 120.300 -0.131 0.000 2.702 204 Y HA 0.008 4.556 4.550 -0.003 0.000 0.336 204 Y C 1.519 177.404 175.900 -0.024 0.000 1.235 204 Y CA -0.216 57.841 58.100 -0.073 0.000 1.492 204 Y CB 0.131 38.538 38.460 -0.088 0.000 1.308 204 Y HN 0.142 nan 8.280 nan 0.000 0.589 205 E N 1.315 121.622 120.200 0.180 0.000 2.028 205 E HA 0.140 4.488 4.350 -0.003 0.000 0.275 205 E C -0.010 176.651 176.600 0.101 0.000 1.171 205 E CA -0.022 56.457 56.400 0.132 0.000 1.186 205 E CB -0.059 29.709 29.700 0.114 0.000 1.256 205 E HN 0.608 nan 8.360 nan 0.000 0.474 206 S N -0.851 114.908 115.700 0.097 0.000 2.819 206 S HA 0.180 4.648 4.470 -0.003 0.000 0.249 206 S C 0.277 174.899 174.600 0.037 0.000 1.030 206 S CA -0.483 57.748 58.200 0.052 0.000 1.052 206 S CB 0.501 63.710 63.200 0.015 0.000 1.017 206 S HN 0.036 nan 8.310 nan 0.000 0.576 207 V N 2.064 121.988 119.914 0.017 0.000 2.513 207 V HA 0.513 4.631 4.120 -0.003 0.000 0.299 207 V C -0.207 175.790 176.094 -0.161 0.000 1.035 207 V CA -0.449 61.768 62.300 -0.138 0.000 0.889 207 V CB 1.625 33.264 31.823 -0.306 0.000 0.988 207 V HN 0.319 nan 8.190 nan 0.000 0.440 208 T N 4.093 118.522 114.554 -0.209 0.000 2.781 208 T HA 0.312 4.660 4.350 -0.003 0.000 0.305 208 T C -0.513 173.988 174.700 -0.332 0.000 1.001 208 T CA -0.135 61.879 62.100 -0.145 0.000 0.950 208 T CB 0.051 68.962 68.868 0.071 0.000 0.955 208 T HN 0.552 nan 8.240 nan 0.000 0.471 209 W N 3.659 124.764 121.300 -0.325 0.000 2.238 209 W HA 0.413 5.072 4.660 -0.003 0.000 0.321 209 W C 0.053 176.467 176.519 -0.176 0.000 1.293 209 W CA -0.867 56.287 57.345 -0.318 0.000 1.204 209 W CB 0.489 29.598 29.460 -0.585 0.000 1.167 209 W HN 0.340 nan 8.180 nan 0.000 0.553 210 I N 6.469 127.100 120.570 0.103 0.000 2.437 210 I HA 0.192 4.361 4.170 -0.003 0.000 0.279 210 I C -0.598 175.650 176.117 0.218 0.000 1.028 210 I CA -1.115 60.233 61.300 0.080 0.000 1.142 210 I CB 0.076 37.974 38.000 -0.170 0.000 1.266 210 I HN 0.165 nan 8.210 nan 0.000 0.461 211 I N 4.793 125.563 120.570 0.334 0.000 2.315 211 I HA 0.255 4.423 4.170 -0.003 0.000 0.291 211 I C 0.488 176.812 176.117 0.345 0.000 1.006 211 I CA -0.449 61.044 61.300 0.321 0.000 1.265 211 I CB 1.308 39.508 38.000 0.334 0.000 1.387 211 I HN 0.419 nan 8.210 nan 0.000 0.475 212 C N 6.405 125.836 119.300 0.218 0.000 2.593 212 C HA 0.083 4.542 4.460 -0.003 0.000 0.409 212 C C 2.151 177.156 174.990 0.025 0.000 1.304 212 C CA -0.515 58.569 59.018 0.110 0.000 2.007 212 C CB 0.444 28.232 27.740 0.080 0.000 2.614 212 C HN 0.865 nan 8.230 nan 0.000 0.585 213 K N 2.258 122.511 120.400 -0.245 0.000 2.097 213 K HA -0.085 4.233 4.320 -0.003 0.000 0.205 213 K C 0.719 177.238 176.600 -0.135 0.000 1.050 213 K CA 1.313 57.307 56.287 -0.489 0.000 0.938 213 K CB 0.111 32.092 32.500 -0.865 0.000 0.718 213 K HN 0.835 nan 8.250 nan 0.000 0.442 214 E N 1.488 121.632 120.200 -0.095 0.000 2.249 214 E HA 0.068 4.417 4.350 -0.003 0.000 0.280 214 E C -0.914 175.719 176.600 0.055 0.000 1.016 214 E CA -0.594 55.799 56.400 -0.011 0.000 0.830 214 E CB 1.104 30.784 29.700 -0.033 0.000 1.081 214 E HN 0.308 nan 8.360 nan 0.000 0.395 215 S N 4.187 119.950 115.700 0.106 0.000 2.687 215 S HA 0.597 5.066 4.470 -0.003 0.000 0.283 215 S C 0.253 174.933 174.600 0.133 0.000 1.170 215 S CA -0.912 57.376 58.200 0.146 0.000 1.008 215 S CB 0.744 64.096 63.200 0.252 0.000 1.026 215 S HN 0.562 nan 8.310 nan 0.000 0.541 216 I N -1.000 119.661 120.570 0.151 0.000 2.910 216 I HA 0.763 4.932 4.170 -0.003 0.000 0.310 216 I C -0.069 176.138 176.117 0.150 0.000 1.043 216 I CA -1.016 60.366 61.300 0.136 0.000 1.053 216 I CB 2.170 40.254 38.000 0.140 0.000 1.242 216 I HN 0.790 nan 8.210 nan 0.000 0.452 217 S N 2.710 118.483 115.700 0.121 0.000 2.738 217 S HA 0.861 5.329 4.470 -0.003 0.000 0.284 217 S C -0.425 174.234 174.600 0.099 0.000 1.146 217 S CA -0.588 57.674 58.200 0.104 0.000 0.997 217 S CB 1.929 65.170 63.200 0.070 0.000 1.081 217 S HN 1.097 nan 8.310 nan 0.000 0.553 218 V N 0.341 120.293 119.914 0.064 0.000 3.174 218 V HA 0.601 4.720 4.120 -0.003 0.000 0.280 218 V C -0.752 175.333 176.094 -0.016 0.000 1.554 218 V CA -0.039 62.273 62.300 0.019 0.000 1.016 218 V CB 1.833 33.674 31.823 0.030 0.000 1.197 218 V HN 1.516 nan 8.190 nan 0.000 0.453 219 S N 2.638 118.302 115.700 -0.059 0.000 2.690 219 S HA 0.502 4.970 4.470 -0.003 0.000 0.291 219 S C 1.365 175.905 174.600 -0.100 0.000 1.138 219 S CA 0.163 58.325 58.200 -0.064 0.000 1.013 219 S CB 1.560 64.724 63.200 -0.061 0.000 1.053 219 S HN 2.027 nan 8.310 nan 0.000 0.539 220 S N 0.380 116.031 115.700 -0.081 0.000 2.399 220 S HA -0.157 4.311 4.470 -0.003 0.000 0.231 220 S C 1.337 175.858 174.600 -0.132 0.000 1.022 220 S CA 1.232 59.376 58.200 -0.093 0.000 0.983 220 S CB -0.819 62.342 63.200 -0.065 0.000 0.803 220 S HN 0.821 nan 8.310 nan 0.000 0.480 221 E N 1.142 121.267 120.200 -0.126 0.000 2.152 221 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 221 E C 2.439 178.906 176.600 -0.220 0.000 0.983 221 E CA 0.998 57.312 56.400 -0.145 0.000 0.818 221 E CB -0.142 29.492 29.700 -0.110 0.000 0.758 221 E HN 0.686 nan 8.360 nan 0.000 0.467 222 Q N 0.291 119.941 119.800 -0.251 0.000 2.084 222 Q HA -0.136 4.203 4.340 -0.003 0.000 0.202 222 Q C 2.254 177.852 176.000 -0.671 0.000 0.978 222 Q CA 1.005 56.569 55.803 -0.399 0.000 0.844 222 Q CB -0.054 28.482 28.738 -0.336 0.000 0.898 222 Q HN 0.302 nan 8.270 nan 0.000 0.426 223 L N 0.137 121.028 121.223 -0.553 0.000 2.131 223 L HA -0.163 4.175 4.340 -0.003 0.000 0.210 223 L C 2.441 179.006 176.870 -0.509 0.000 1.092 223 L CA 0.838 55.311 54.840 -0.613 0.000 0.759 223 L CB -0.531 41.369 42.059 -0.265 0.000 0.903 223 L HN 0.212 nan 8.230 nan 0.000 0.435 224 A N -0.641 121.976 122.820 -0.337 0.000 2.015 224 A HA -0.220 4.099 4.320 -0.003 0.000 0.219 224 A C 2.233 179.668 177.584 -0.249 0.000 1.163 224 A CA 1.302 53.202 52.037 -0.229 0.000 0.646 224 A CB -0.327 18.582 19.000 -0.151 0.000 0.806 224 A HN 0.469 nan 8.150 nan 0.000 0.448 225 Q N -1.420 118.183 119.800 -0.329 0.000 2.119 225 Q HA -0.114 4.224 4.340 -0.003 0.000 0.201 225 Q C 1.697 177.549 176.000 -0.247 0.000 0.972 225 Q CA 1.316 56.953 55.803 -0.276 0.000 0.847 225 Q CB -0.233 28.329 28.738 -0.293 0.000 0.903 225 Q HN 0.703 nan 8.270 nan 0.000 0.433 226 F N 0.464 120.117 119.950 -0.495 0.000 2.146 226 F HA -0.086 4.439 4.527 -0.003 0.000 0.298 226 F C 2.219 177.641 175.800 -0.631 0.000 1.096 226 F CA 0.974 58.509 58.000 -0.775 0.000 1.275 226 F CB -0.634 37.433 39.000 -1.554 0.000 1.008 226 F HN -0.023 nan 8.300 nan 0.000 0.480 227 R N -0.200 120.083 120.500 -0.362 0.000 2.293 227 R HA -0.068 4.270 4.340 -0.003 0.000 0.219 227 R C 1.900 178.207 176.300 0.012 0.000 1.091 227 R CA 0.929 56.980 56.100 -0.082 0.000 1.004 227 R CB -0.181 30.085 30.300 -0.056 0.000 0.865 227 R HN 0.131 nan 8.270 nan 0.000 0.469 228 S N 0.095 115.770 115.700 -0.041 0.000 2.501 228 S HA 0.128 4.597 4.470 -0.003 0.000 0.220 228 S C 0.625 175.225 174.600 -0.001 0.000 0.997 228 S CA -0.059 58.128 58.200 -0.023 0.000 0.919 228 S CB 0.187 63.350 63.200 -0.061 0.000 0.778 228 S HN 0.163 nan 8.310 nan 0.000 0.523 229 L N 1.798 123.031 121.223 0.017 0.000 2.473 229 L HA 0.222 4.560 4.340 -0.003 0.000 0.268 229 L C -0.109 176.798 176.870 0.061 0.000 1.215 229 L CA 0.048 54.907 54.840 0.031 0.000 0.823 229 L CB 0.192 42.291 42.059 0.067 0.000 1.099 229 L HN 0.130 nan 8.230 nan 0.000 0.483 230 L N 0.706 121.950 121.223 0.035 0.000 2.334 230 L HA 0.310 4.648 4.340 -0.003 0.000 0.276 230 L C 0.750 177.635 176.870 0.024 0.000 1.014 230 L CA -0.325 54.534 54.840 0.033 0.000 0.815 230 L CB 1.880 43.946 42.059 0.012 0.000 1.268 230 L HN 0.601 nan 8.230 nan 0.000 0.428 231 S N 0.349 116.064 115.700 0.025 0.000 2.524 231 S HA 0.015 4.483 4.470 -0.003 0.000 0.216 231 S C 0.454 175.045 174.600 -0.015 0.000 0.987 231 S CA -0.088 58.113 58.200 0.001 0.000 0.909 231 S CB -0.249 62.957 63.200 0.009 0.000 0.781 231 S HN 0.841 nan 8.310 nan 0.000 0.521 232 N N 0.922 119.618 118.700 -0.006 0.000 2.463 232 N HA 0.391 5.130 4.740 -0.003 0.000 0.270 232 N C -0.040 175.459 175.510 -0.017 0.000 1.205 232 N CA -0.855 52.188 53.050 -0.012 0.000 0.974 232 N CB 0.522 39.007 38.487 -0.003 0.000 1.197 232 N HN 0.000 nan 8.380 nan 0.000 0.504 233 V N -2.283 117.620 119.914 -0.019 0.000 3.003 233 V HA 0.207 4.325 4.120 -0.003 0.000 0.305 233 V C 0.563 176.648 176.094 -0.014 0.000 1.078 233 V CA -0.900 61.389 62.300 -0.019 0.000 1.083 233 V CB 0.800 32.612 31.823 -0.019 0.000 1.039 233 V HN 0.893 nan 8.190 nan 0.000 0.481 234 E N 1.602 121.794 120.200 -0.014 0.000 2.452 234 E HA 0.368 4.716 4.350 -0.003 0.000 0.261 234 E C 1.205 177.799 176.600 -0.010 0.000 0.987 234 E CA 0.990 57.383 56.400 -0.012 0.000 0.926 234 E CB 0.296 29.988 29.700 -0.013 0.000 0.934 234 E HN 1.459 nan 8.360 nan 0.000 0.452 235 G N 4.097 112.892 108.800 -0.008 0.000 2.308 235 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.221 235 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.221 235 G C 0.085 174.982 174.900 -0.005 0.000 1.032 235 G CA 0.175 45.271 45.100 -0.006 0.000 0.623 235 G HN 0.628 nan 8.290 nan 0.000 0.506 236 D N 1.650 122.047 120.400 -0.005 0.000 2.414 236 D HA 0.403 5.041 4.640 -0.003 0.000 0.251 236 D C 0.916 177.215 176.300 -0.000 0.000 1.252 236 D CA -0.062 53.936 54.000 -0.003 0.000 0.999 236 D CB 0.221 41.019 40.800 -0.004 0.000 1.093 236 D HN 0.563 nan 8.370 nan 0.000 0.515 237 N N -0.399 118.302 118.700 0.002 0.000 2.492 237 N HA 0.141 4.879 4.740 -0.003 0.000 0.260 237 N C -0.732 174.782 175.510 0.007 0.000 1.215 237 N CA -0.442 52.611 53.050 0.005 0.000 0.923 237 N CB 0.655 39.146 38.487 0.007 0.000 1.092 237 N HN 0.279 nan 8.380 nan 0.000 0.448 238 A N 2.054 124.880 122.820 0.009 0.000 2.491 238 A HA 0.359 4.677 4.320 -0.003 0.000 0.261 238 A C -0.181 177.417 177.584 0.022 0.000 1.101 238 A CA -0.484 51.561 52.037 0.014 0.000 0.772 238 A CB 0.041 19.048 19.000 0.012 0.000 1.043 238 A HN 0.553 nan 8.150 nan 0.000 0.501 239 V N 6.780 126.711 119.914 0.028 0.000 2.398 239 V HA 0.275 4.394 4.120 -0.003 0.000 0.282 239 V C -2.397 173.732 176.094 0.058 0.000 1.014 239 V CA -1.332 60.993 62.300 0.042 0.000 0.838 239 V CB 1.558 33.402 31.823 0.035 0.000 1.018 239 V HN 0.788 nan 8.190 nan 0.000 0.432 240 P HA 0.217 nan 4.420 nan 0.000 0.272 240 P C -0.018 177.368 177.300 0.144 0.000 1.230 240 P CA -0.359 62.801 63.100 0.101 0.000 0.788 240 P CB 0.609 32.368 31.700 0.099 0.000 0.949 241 M N 2.529 122.244 119.600 0.191 0.000 3.422 241 M HA 0.016 4.495 4.480 -0.003 0.000 0.248 241 M C 1.354 177.911 176.300 0.429 0.000 1.433 241 M CA 0.161 55.625 55.300 0.273 0.000 1.592 241 M CB -0.534 32.269 32.600 0.338 0.000 1.078 241 M HN 0.420 nan 8.290 nan 0.000 0.578 242 Q N 1.703 121.709 119.800 0.343 0.000 2.124 242 Q HA -0.127 4.212 4.340 -0.003 0.000 0.202 242 Q C -0.471 175.860 176.000 0.552 0.000 0.977 242 Q CA 1.618 57.675 55.803 0.423 0.000 0.850 242 Q CB 0.248 29.207 28.738 0.368 0.000 0.901 242 Q HN 0.840 nan 8.270 nan 0.000 0.429 243 H N -3.909 115.225 119.070 0.108 0.000 3.024 243 H HA 0.326 4.880 4.556 -0.003 0.000 0.324 243 H C -1.252 173.762 175.328 -0.523 0.000 1.347 243 H CA -0.591 55.378 56.048 -0.131 0.000 1.182 243 H CB 0.256 30.019 29.762 0.002 0.000 1.889 243 H HN 0.156 nan 8.280 nan 0.000 0.528 244 N N 0.897 119.070 118.700 -0.877 0.000 2.550 244 N HA 0.061 4.799 4.740 -0.003 0.000 0.277 244 N C -1.570 173.532 175.510 -0.680 0.000 1.595 244 N CA -0.668 51.447 53.050 -1.558 0.000 0.888 244 N CB 0.102 37.824 38.487 -1.275 0.000 1.424 244 N HN 0.709 nan 8.380 nan 0.000 0.501 245 N N 0.217 118.780 118.700 -0.229 0.000 2.362 245 N HA 0.299 5.037 4.740 -0.003 0.000 0.298 245 N C -1.008 174.629 175.510 0.211 0.000 1.048 245 N CA -0.827 52.278 53.050 0.092 0.000 0.858 245 N CB 1.950 40.492 38.487 0.093 0.000 1.218 245 N HN 0.161 nan 8.380 nan 0.000 0.488 246 R N 1.567 122.185 120.500 0.197 0.000 2.428 246 R HA 0.456 4.794 4.340 -0.003 0.000 0.294 246 R C -2.442 173.858 176.300 -0.001 0.000 1.000 246 R CA -1.878 54.287 56.100 0.109 0.000 0.960 246 R CB 0.710 31.102 30.300 0.153 0.000 1.076 246 R HN 0.495 nan 8.270 nan 0.000 0.475 247 P HA -0.004 nan 4.420 nan 0.000 0.269 247 P C -0.602 176.649 177.300 -0.082 0.000 1.215 247 P CA -0.078 62.989 63.100 -0.055 0.000 0.780 247 P CB 0.436 32.096 31.700 -0.066 0.000 0.898 248 T N 0.010 114.509 114.554 -0.091 0.000 2.900 248 T HA 0.183 4.532 4.350 -0.003 0.000 0.307 248 T C 0.080 174.721 174.700 -0.099 0.000 1.065 248 T CA -0.591 61.436 62.100 -0.122 0.000 1.105 248 T CB 0.188 68.982 68.868 -0.123 0.000 0.979 248 T HN 0.278 nan 8.240 nan 0.000 0.544 249 Q N 0.910 120.645 119.800 -0.108 0.000 2.297 249 Q HA 0.451 4.789 4.340 -0.003 0.000 0.268 249 Q C -2.679 173.275 176.000 -0.078 0.000 1.045 249 Q CA -2.443 53.316 55.803 -0.072 0.000 0.861 249 Q CB 0.788 29.499 28.738 -0.045 0.000 1.344 249 Q HN 0.496 nan 8.270 nan 0.000 0.452 250 P HA -0.020 nan 4.420 nan 0.000 0.265 250 P C 0.592 177.858 177.300 -0.055 0.000 1.193 250 P CA -0.173 62.895 63.100 -0.052 0.000 0.765 250 P CB 0.513 32.194 31.700 -0.031 0.000 0.823 251 L N 3.541 124.721 121.223 -0.071 0.000 2.093 251 L HA -0.091 4.247 4.340 -0.003 0.000 0.208 251 L C 0.837 177.690 176.870 -0.029 0.000 1.085 251 L CA 1.473 56.268 54.840 -0.076 0.000 0.755 251 L CB -1.116 40.885 42.059 -0.097 0.000 0.904 251 L HN 0.420 nan 8.230 nan 0.000 0.435 252 K N -0.177 120.211 120.400 -0.019 0.000 3.077 252 K HA -0.209 4.109 4.320 -0.003 0.000 0.264 252 K C 0.836 177.439 176.600 0.006 0.000 1.008 252 K CA 0.412 56.698 56.287 -0.001 0.000 0.740 252 K CB -2.018 30.489 32.500 0.011 0.000 1.273 252 K HN 0.693 nan 8.250 nan 0.000 0.477 253 G N -0.320 108.479 108.800 -0.002 0.000 2.143 253 G HA2 -0.363 3.596 3.960 -0.003 0.000 0.248 253 G HA3 -0.363 3.596 3.960 -0.003 0.000 0.248 253 G C 0.088 174.996 174.900 0.013 0.000 0.991 253 G CA 0.543 45.645 45.100 0.002 0.000 0.689 253 G HN 0.398 nan 8.290 nan 0.000 0.522 254 R N -0.228 120.282 120.500 0.017 0.000 2.637 254 R HA 0.568 4.906 4.340 -0.003 0.000 0.269 254 R C 0.008 176.323 176.300 0.026 0.000 1.089 254 R CA 0.327 56.454 56.100 0.045 0.000 1.177 254 R CB 0.544 30.895 30.300 0.086 0.000 1.091 254 R HN 0.147 nan 8.270 nan 0.000 0.540 255 T N 1.107 115.693 114.554 0.053 0.000 2.807 255 T HA 0.278 4.626 4.350 -0.003 0.000 0.279 255 T C -0.708 174.038 174.700 0.078 0.000 0.993 255 T CA -0.633 61.491 62.100 0.039 0.000 0.970 255 T CB 1.564 70.454 68.868 0.036 0.000 0.950 255 T HN 0.144 nan 8.240 nan 0.000 0.441 256 V N 5.161 125.101 119.914 0.044 0.000 2.334 256 V HA 0.344 4.462 4.120 -0.003 0.000 0.267 256 V C 0.625 176.778 176.094 0.098 0.000 1.040 256 V CA -0.749 61.605 62.300 0.091 0.000 0.866 256 V CB 0.239 32.052 31.823 -0.018 0.000 1.019 256 V HN 0.695 nan 8.190 nan 0.000 0.468 257 R N 3.135 123.714 120.500 0.131 0.000 2.441 257 R HA 0.711 5.049 4.340 -0.003 0.000 0.284 257 R C 0.024 176.374 176.300 0.083 0.000 1.070 257 R CA -0.199 55.943 56.100 0.070 0.000 1.047 257 R CB 1.232 31.551 30.300 0.031 0.000 1.016 257 R HN 0.772 nan 8.270 nan 0.000 0.477 258 A N 0.944 123.726 122.820 -0.064 0.000 2.330 258 A HA 0.269 4.587 4.320 -0.003 0.000 0.327 258 A C 0.651 177.969 177.584 -0.442 0.000 1.155 258 A CA -0.724 51.100 52.037 -0.356 0.000 0.803 258 A CB 1.310 19.908 19.000 -0.669 0.000 1.208 258 A HN 0.810 nan 8.150 nan 0.000 0.477 259 S N 0.775 116.086 115.700 -0.649 0.000 2.631 259 S HA 0.397 4.865 4.470 -0.003 0.000 0.217 259 S C 0.113 174.698 174.600 -0.025 0.000 0.958 259 S CA 0.147 58.084 58.200 -0.438 0.000 0.920 259 S CB -0.921 61.700 63.200 -0.966 0.000 0.776 259 S HN 1.090 nan 8.310 nan 0.000 0.517 260 F N 0.000 119.886 119.950 -0.106 0.000 2.286 260 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 260 F CA 0.000 57.842 58.000 -0.264 0.000 1.383 260 F CB 0.000 38.852 39.000 -0.247 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574