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 3c60_1_H DATA FIRST_RESID 1 DATA SEQUENCE FEAQKAKANK AVDXXXXXXX XXXXXXXXXE RHFVYQFMGE cYFTNGTQRI DATA SEQUENCE RYVTRYIYNR EEYVRYDSDV GEHRAVTELG RPDAEYWNSQ PEILERTRAE DATA SEQUENCE LDTVcRHNYE GPETHTSLRR LEQPNVVISL SRTEALNHHN TLVcSVTDFY DATA SEQUENCE PAKIKVRWFR NGQEETVGVS STQLIRNGDW TFQVLVMLEM TPRRGEVYTc DATA SEQUENCE HVEHPSLKSP ITVEWKA 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.779 175.800 -0.035 0.000 0.967 1 F CA 0.000 57.940 58.000 -0.100 0.000 1.383 1 F CB 0.000 38.884 39.000 -0.193 0.000 1.145 2 E N 2.542 122.815 120.200 0.122 0.000 2.415 2 E HA 0.570 4.925 4.350 0.008 0.000 0.263 2 E C -0.368 176.377 176.600 0.243 0.000 0.995 2 E CA 0.163 56.647 56.400 0.140 0.000 0.915 2 E CB 1.002 30.759 29.700 0.095 0.000 0.951 2 E HN 0.626 nan 8.360 nan 0.000 0.449 3 A N 4.290 127.219 122.820 0.182 0.000 2.306 3 A HA 0.527 4.852 4.320 0.008 0.000 0.330 3 A C -0.382 177.315 177.584 0.188 0.000 1.146 3 A CA -0.653 51.510 52.037 0.209 0.000 0.827 3 A CB 1.135 20.214 19.000 0.132 0.000 1.178 3 A HN 0.640 nan 8.150 nan 0.000 0.490 4 Q N -0.043 119.893 119.800 0.227 0.000 2.204 4 Q HA 0.636 4.981 4.340 0.008 0.000 0.254 4 Q C -0.869 175.194 176.000 0.105 0.000 0.981 4 Q CA -0.343 55.523 55.803 0.106 0.000 0.897 4 Q CB 1.453 30.215 28.738 0.040 0.000 1.273 4 Q HN 0.697 nan 8.270 nan 0.000 0.464 5 K N -0.678 119.768 120.400 0.075 0.000 2.482 5 K HA 0.880 5.205 4.320 0.008 0.000 0.257 5 K C -1.512 175.156 176.600 0.113 0.000 0.969 5 K CA -0.857 55.490 56.287 0.101 0.000 0.842 5 K CB 1.192 33.752 32.500 0.100 0.000 1.359 5 K HN 0.474 nan 8.250 nan 0.000 0.441 6 A N 1.689 124.619 122.820 0.183 0.000 2.340 6 A HA 0.464 4.789 4.320 0.008 0.000 0.268 6 A C -0.770 176.977 177.584 0.272 0.000 1.100 6 A CA -0.570 51.627 52.037 0.266 0.000 0.803 6 A CB 0.112 19.346 19.000 0.390 0.000 1.043 6 A HN 0.612 nan 8.150 nan 0.000 0.488 7 K N 1.509 122.007 120.400 0.163 0.000 2.265 7 K HA 0.523 4.848 4.320 0.008 0.000 0.267 7 K C -0.121 176.335 176.600 -0.239 0.000 0.994 7 K CA -0.269 56.014 56.287 -0.007 0.000 0.860 7 K CB 1.864 34.336 32.500 -0.048 0.000 1.099 7 K HN 0.788 nan 8.250 nan 0.000 0.448 8 A N 3.705 126.161 122.820 -0.607 0.000 2.425 8 A HA 0.163 4.487 4.320 0.008 0.000 0.249 8 A C -0.169 177.151 177.584 -0.440 0.000 1.084 8 A CA -0.488 50.936 52.037 -1.023 0.000 0.781 8 A CB 0.167 18.471 19.000 -1.160 0.000 1.019 8 A HN 0.699 nan 8.150 nan 0.000 0.490 9 N N 1.115 119.542 118.700 -0.456 0.000 2.508 9 N HA 0.210 4.955 4.740 0.008 0.000 0.285 9 N C -0.248 175.161 175.510 -0.168 0.000 1.144 9 N CA -0.382 52.295 53.050 -0.620 0.000 0.978 9 N CB 1.043 38.484 38.487 -1.744 0.000 1.180 9 N HN 0.701 nan 8.380 nan 0.000 0.484 10 K N 0.587 120.997 120.400 0.016 0.000 2.350 10 K HA 0.293 4.618 4.320 0.008 0.000 0.279 10 K C -0.339 176.515 176.600 0.423 0.000 1.027 10 K CA -0.427 55.973 56.287 0.189 0.000 0.969 10 K CB 0.449 33.038 32.500 0.149 0.000 0.954 10 K HN 0.629 nan 8.250 nan 0.000 0.474 11 A N 3.533 126.514 122.820 0.270 0.000 2.354 11 A HA 0.302 4.626 4.320 0.008 0.000 0.269 11 A C -0.132 177.503 177.584 0.085 0.000 1.109 11 A CA -0.716 51.441 52.037 0.201 0.000 0.800 11 A CB 0.587 19.657 19.000 0.117 0.000 1.045 11 A HN 0.541 nan 8.150 nan 0.000 0.489 12 V N 2.115 122.023 119.914 -0.009 0.000 3.385 12 V HA 0.270 4.395 4.120 0.008 0.000 0.301 12 V C 0.156 176.176 176.094 -0.123 0.000 1.082 12 V CA -0.111 62.122 62.300 -0.112 0.000 1.085 12 V CB 0.970 32.669 31.823 -0.206 0.000 1.152 12 V HN 1.009 nan 8.190 nan 0.000 0.465 31 R N 0.994 121.289 120.500 -0.341 0.000 2.543 31 R HA 0.543 4.887 4.340 0.008 0.000 0.268 31 R C -0.577 175.241 176.300 -0.803 0.000 1.067 31 R CA -0.261 55.557 56.100 -0.468 0.000 1.142 31 R CB 0.318 30.418 30.300 -0.334 0.000 1.110 31 R HN 0.666 nan 8.270 nan 0.000 0.549 32 H N 0.128 118.878 119.070 -0.534 0.000 2.865 32 H HA 0.524 5.085 4.556 0.008 0.000 0.372 32 H C -0.915 173.889 175.328 -0.873 0.000 1.173 32 H CA -0.585 55.178 56.048 -0.474 0.000 1.147 32 H CB 1.813 31.450 29.762 -0.207 0.000 1.805 32 H HN 0.427 nan 8.280 nan 0.000 0.553 33 F N 0.335 120.386 119.950 0.168 0.000 2.561 33 F HA 0.387 4.919 4.527 0.008 0.000 0.313 33 F C -0.338 175.538 175.800 0.126 0.000 1.126 33 F CA -0.804 57.265 58.000 0.115 0.000 0.918 33 F CB 1.865 40.981 39.000 0.194 0.000 1.199 33 F HN 0.063 nan 8.300 nan 0.000 0.444 34 V N 3.273 123.306 119.914 0.200 0.000 2.487 34 V HA 0.405 4.530 4.120 0.008 0.000 0.298 34 V C -1.313 174.941 176.094 0.266 0.000 1.028 34 V CA -1.091 61.323 62.300 0.189 0.000 0.860 34 V CB 1.832 33.698 31.823 0.072 0.000 0.991 34 V HN 0.698 nan 8.190 nan 0.000 0.427 35 Y N 3.449 123.880 120.300 0.219 0.000 2.468 35 Y HA 0.695 5.250 4.550 0.008 0.000 0.342 35 Y C -0.167 175.867 175.900 0.223 0.000 1.021 35 Y CA -0.291 57.979 58.100 0.284 0.000 1.079 35 Y CB 1.954 40.603 38.460 0.316 0.000 1.226 35 Y HN 0.693 nan 8.280 nan 0.000 0.460 36 Q N 5.884 125.638 119.800 -0.078 0.000 2.320 36 Q HA 0.399 4.744 4.340 0.008 0.000 0.272 36 Q C -2.416 173.588 176.000 0.007 0.000 1.023 36 Q CA -0.745 55.093 55.803 0.057 0.000 0.855 36 Q CB 2.115 30.854 28.738 0.003 0.000 1.367 36 Q HN 0.686 nan 8.270 nan 0.000 0.406 37 F N 5.547 125.489 119.950 -0.014 0.000 2.578 37 F HA 0.750 5.282 4.527 0.008 0.000 0.311 37 F C -1.611 174.103 175.800 -0.144 0.000 1.094 37 F CA -0.629 57.278 58.000 -0.156 0.000 0.923 37 F CB 1.938 40.874 39.000 -0.106 0.000 1.230 37 F HN 0.656 nan 8.300 nan 0.000 0.450 38 M N 4.135 122.853 119.600 -1.470 0.000 2.520 38 M HA 0.650 5.135 4.480 0.008 0.000 0.280 38 M C -1.481 174.170 176.300 -1.081 0.000 1.232 38 M CA -0.740 53.911 55.300 -1.082 0.000 0.892 38 M CB 1.837 34.149 32.600 -0.480 0.000 1.728 38 M HN 0.835 nan 8.290 nan 0.000 0.475 39 G N 1.820 110.244 108.800 -0.627 0.000 2.468 39 G HA2 0.539 4.504 3.960 0.008 0.000 0.320 39 G HA3 0.539 4.504 3.960 0.008 0.000 0.320 39 G C -1.212 173.536 174.900 -0.254 0.000 1.137 39 G CA -0.302 44.594 45.100 -0.340 0.000 0.984 39 G HN 0.789 nan 8.290 nan 0.000 0.462 40 E N 1.386 121.338 120.200 -0.414 0.000 2.134 40 E HA 0.298 4.653 4.350 0.008 0.000 0.278 40 E C -0.685 175.569 176.600 -0.577 0.000 0.959 40 E CA -0.441 55.667 56.400 -0.486 0.000 0.783 40 E CB 1.576 30.919 29.700 -0.595 0.000 1.095 40 E HN 0.362 nan 8.360 nan 0.000 0.399 41 c N 4.162 122.503 118.600 -0.433 0.000 2.264 41 c HA 0.312 4.887 4.570 0.008 0.000 0.324 41 c C -0.521 173.138 174.090 -0.719 0.000 1.267 41 c CA -0.699 55.347 56.329 -0.470 0.000 1.618 41 c CB -0.859 41.476 42.510 -0.292 0.000 2.278 41 c HN 0.715 nan 8.230 nan 0.000 0.499 42 Y N 2.351 122.401 120.300 -0.417 0.000 2.504 42 Y HA 0.389 4.944 4.550 0.008 0.000 0.339 42 Y C 0.037 175.711 175.900 -0.377 0.000 0.974 42 Y CA -0.689 57.238 58.100 -0.289 0.000 1.232 42 Y CB 0.311 38.688 38.460 -0.137 0.000 1.108 42 Y HN 0.601 nan 8.280 nan 0.000 0.509 43 F N 1.902 121.956 119.950 0.174 0.000 2.377 43 F HA 0.234 4.766 4.527 0.008 0.000 0.360 43 F C 0.385 176.211 175.800 0.043 0.000 1.147 43 F CA -0.783 57.240 58.000 0.038 0.000 1.170 43 F CB 0.449 39.424 39.000 -0.041 0.000 1.339 43 F HN 0.283 nan 8.300 nan 0.000 0.552 44 T N 3.318 117.958 114.554 0.143 0.000 2.747 44 T HA 0.134 4.488 4.350 0.008 0.000 0.301 44 T C 0.306 175.050 174.700 0.073 0.000 0.952 44 T CA -0.565 61.590 62.100 0.092 0.000 0.983 44 T CB -0.080 68.814 68.868 0.045 0.000 0.930 44 T HN 0.780 nan 8.240 nan 0.000 0.494 45 N N 2.762 121.510 118.700 0.080 0.000 2.729 45 N HA -0.174 4.571 4.740 0.008 0.000 0.259 45 N C 0.733 176.272 175.510 0.048 0.000 1.119 45 N CA -0.003 53.083 53.050 0.060 0.000 0.679 45 N CB -1.143 37.367 38.487 0.038 0.000 0.892 45 N HN 1.181 nan 8.380 nan 0.000 0.558 46 G N 1.005 109.849 108.800 0.074 0.000 2.581 46 G HA2 -0.431 3.534 3.960 0.008 0.000 0.291 46 G HA3 -0.431 3.534 3.960 0.008 0.000 0.291 46 G C 0.647 175.373 174.900 -0.290 0.000 1.277 46 G CA 0.813 45.907 45.100 -0.010 0.000 0.959 46 G HN 0.826 nan 8.290 nan 0.000 0.554 47 T N -0.387 113.933 114.554 -0.390 0.000 3.118 47 T HA 0.047 4.402 4.350 0.008 0.000 0.260 47 T C 2.171 176.831 174.700 -0.066 0.000 1.139 47 T CA 1.917 63.843 62.100 -0.290 0.000 1.085 47 T CB -0.216 68.534 68.868 -0.197 0.000 0.934 47 T HN 0.557 nan 8.240 nan 0.000 0.518 48 Q N 1.392 121.172 119.800 -0.033 0.000 2.077 48 Q HA 0.003 4.348 4.340 0.008 0.000 0.206 48 Q C 1.151 177.156 176.000 0.007 0.000 0.989 48 Q CA 1.476 57.280 55.803 0.001 0.000 0.853 48 Q CB 0.043 28.788 28.738 0.012 0.000 0.907 48 Q HN 0.469 nan 8.270 nan 0.000 0.418 49 R N -0.348 120.159 120.500 0.011 0.000 2.621 49 R HA 0.581 4.926 4.340 0.008 0.000 0.292 49 R C -1.420 174.887 176.300 0.012 0.000 0.969 49 R CA -0.443 55.665 56.100 0.014 0.000 0.887 49 R CB 0.947 31.256 30.300 0.016 0.000 1.180 49 R HN 0.150 nan 8.270 nan 0.000 0.450 50 I N 3.657 124.223 120.570 -0.007 0.000 2.571 50 I HA 0.406 4.581 4.170 0.008 0.000 0.289 50 I C -0.592 175.505 176.117 -0.033 0.000 1.115 50 I CA -0.808 60.452 61.300 -0.066 0.000 1.045 50 I CB 2.265 40.220 38.000 -0.076 0.000 1.238 50 I HN 0.488 nan 8.210 nan 0.000 0.424 51 R N 5.057 125.541 120.500 -0.027 0.000 2.437 51 R HA 0.468 4.813 4.340 0.008 0.000 0.310 51 R C -2.000 174.331 176.300 0.053 0.000 0.955 51 R CA -0.628 55.503 56.100 0.051 0.000 0.851 51 R CB 1.953 32.321 30.300 0.113 0.000 1.161 51 R HN 0.584 nan 8.270 nan 0.000 0.446 52 Y N 4.119 124.371 120.300 -0.080 0.000 2.350 52 Y HA 0.498 5.052 4.550 0.008 0.000 0.338 52 Y C -1.481 174.380 175.900 -0.065 0.000 0.961 52 Y CA -0.552 57.490 58.100 -0.097 0.000 1.100 52 Y CB 1.547 40.004 38.460 -0.005 0.000 1.179 52 Y HN 0.244 nan 8.280 nan 0.000 0.454 53 V N 4.745 124.266 119.914 -0.654 0.000 2.760 53 V HA 0.538 4.662 4.120 0.008 0.000 0.309 53 V C -0.657 175.084 176.094 -0.589 0.000 1.077 53 V CA -0.690 61.315 62.300 -0.491 0.000 0.910 53 V CB 2.228 33.924 31.823 -0.212 0.000 1.008 53 V HN 0.849 nan 8.190 nan 0.000 0.424 54 T N 1.872 116.249 114.554 -0.296 0.000 2.856 54 T HA 0.815 5.170 4.350 0.008 0.000 0.283 54 T C -0.630 174.044 174.700 -0.043 0.000 1.008 54 T CA -0.923 61.047 62.100 -0.216 0.000 0.997 54 T CB 1.806 70.746 68.868 0.119 0.000 0.992 54 T HN 0.612 nan 8.240 nan 0.000 0.454 55 R N 1.457 121.822 120.500 -0.225 0.000 2.534 55 R HA 0.500 4.844 4.340 0.008 0.000 0.301 55 R C -1.545 174.672 176.300 -0.139 0.000 0.961 55 R CA -0.807 55.249 56.100 -0.074 0.000 0.871 55 R CB 1.715 31.950 30.300 -0.109 0.000 1.170 55 R HN 0.630 nan 8.270 nan 0.000 0.446 56 Y N 2.910 123.230 120.300 0.033 0.000 2.334 56 Y HA 0.441 4.996 4.550 0.008 0.000 0.336 56 Y C -0.224 175.605 175.900 -0.118 0.000 0.960 56 Y CA -0.739 57.370 58.100 0.015 0.000 1.164 56 Y CB 1.093 39.509 38.460 -0.073 0.000 1.155 56 Y HN 0.361 nan 8.280 nan 0.000 0.478 57 I N 4.066 124.618 120.570 -0.029 0.000 2.465 57 I HA 0.270 4.445 4.170 0.008 0.000 0.291 57 I C -1.248 174.832 176.117 -0.061 0.000 1.014 57 I CA -0.969 60.358 61.300 0.045 0.000 1.093 57 I CB 1.548 39.539 38.000 -0.014 0.000 1.267 57 I HN 0.439 nan 8.210 nan 0.000 0.431 58 Y N 6.654 126.994 120.300 0.067 0.000 2.332 58 Y HA 0.446 5.000 4.550 0.008 0.000 0.326 58 Y C -0.192 175.766 175.900 0.097 0.000 0.978 58 Y CA -1.172 56.967 58.100 0.065 0.000 1.205 58 Y CB 0.731 39.215 38.460 0.040 0.000 1.131 58 Y HN 0.631 nan 8.280 nan 0.000 0.462 59 N N 5.936 124.418 118.700 -0.363 0.000 2.610 59 N HA -0.238 4.507 4.740 0.008 0.000 0.271 59 N C 0.101 175.536 175.510 -0.124 0.000 1.146 59 N CA 1.255 54.115 53.050 -0.317 0.000 0.711 59 N CB -0.505 37.678 38.487 -0.505 0.000 0.883 59 N HN 1.001 nan 8.380 nan 0.000 0.548 60 R N -1.774 118.689 120.500 -0.061 0.000 3.973 60 R HA -0.281 4.063 4.340 0.008 0.000 0.322 60 R C 0.147 176.455 176.300 0.014 0.000 1.238 60 R CA 1.723 57.810 56.100 -0.021 0.000 0.937 60 R CB -1.122 29.162 30.300 -0.028 0.000 1.340 60 R HN 0.733 nan 8.270 nan 0.000 0.552 61 E N 1.616 121.846 120.200 0.050 0.000 2.145 61 E HA 0.144 4.499 4.350 0.008 0.000 0.262 61 E C -0.805 175.913 176.600 0.197 0.000 0.883 61 E CA -0.396 56.071 56.400 0.111 0.000 0.748 61 E CB 1.135 30.910 29.700 0.125 0.000 1.140 61 E HN 0.176 nan 8.360 nan 0.000 0.417 62 E N 4.558 124.846 120.200 0.147 0.000 2.220 62 E HA -0.054 4.301 4.350 0.008 0.000 0.272 62 E C -0.187 176.537 176.600 0.207 0.000 1.099 62 E CA 0.010 56.499 56.400 0.148 0.000 0.907 62 E CB 0.332 30.078 29.700 0.077 0.000 1.022 62 E HN 0.645 nan 8.360 nan 0.000 0.428 63 Y N 3.044 123.430 120.300 0.143 0.000 2.507 63 Y HA 0.371 4.925 4.550 0.008 0.000 0.263 63 Y C -0.234 175.734 175.900 0.115 0.000 1.093 63 Y CA -0.356 57.817 58.100 0.121 0.000 1.285 63 Y CB 0.490 39.024 38.460 0.123 0.000 1.115 63 Y HN 0.101 nan 8.280 nan 0.000 0.533 64 V N 1.875 121.579 119.914 -0.349 0.000 3.049 64 V HA 0.593 4.718 4.120 0.008 0.000 0.309 64 V C -1.023 175.133 176.094 0.103 0.000 1.148 64 V CA -1.196 61.008 62.300 -0.160 0.000 0.990 64 V CB 2.418 34.020 31.823 -0.368 0.000 1.039 64 V HN 0.293 nan 8.190 nan 0.000 0.430 65 R N 1.738 122.372 120.500 0.223 0.000 2.629 65 R HA 0.435 4.780 4.340 0.008 0.000 0.266 65 R C -2.503 174.005 176.300 0.346 0.000 1.051 65 R CA -0.619 55.663 56.100 0.303 0.000 0.895 65 R CB 2.234 32.617 30.300 0.138 0.000 1.246 65 R HN 0.771 nan 8.270 nan 0.000 0.459 66 Y N 3.213 123.652 120.300 0.232 0.000 2.334 66 Y HA 0.357 4.912 4.550 0.008 0.000 0.336 66 Y C -1.163 174.721 175.900 -0.027 0.000 0.960 66 Y CA -0.722 57.408 58.100 0.049 0.000 1.164 66 Y CB 1.229 39.629 38.460 -0.099 0.000 1.155 66 Y HN 0.515 nan 8.280 nan 0.000 0.478 67 D N 3.668 123.646 120.400 -0.704 0.000 2.303 67 D HA 0.083 4.728 4.640 0.008 0.000 0.236 67 D C 0.958 176.767 176.300 -0.819 0.000 1.068 67 D CA 0.161 53.815 54.000 -0.578 0.000 0.830 67 D CB 2.206 42.849 40.800 -0.261 0.000 1.109 67 D HN 0.739 nan 8.370 nan 0.000 0.496 68 S N 3.284 118.636 115.700 -0.581 0.000 2.392 68 S HA -0.227 4.248 4.470 0.008 0.000 0.232 68 S C 1.011 175.516 174.600 -0.159 0.000 1.041 68 S CA 1.492 59.538 58.200 -0.257 0.000 1.026 68 S CB 0.014 63.228 63.200 0.022 0.000 0.845 68 S HN 0.472 nan 8.310 nan 0.000 0.465 69 D N 0.078 120.391 120.400 -0.144 0.000 2.371 69 D HA 0.071 4.716 4.640 0.008 0.000 0.221 69 D C 1.562 177.812 176.300 -0.084 0.000 0.986 69 D CA 0.524 54.475 54.000 -0.082 0.000 0.899 69 D CB 0.153 40.917 40.800 -0.060 0.000 0.902 69 D HN 0.409 nan 8.370 nan 0.000 0.530 70 V N -1.185 118.644 119.914 -0.141 0.000 3.621 70 V HA 0.263 4.387 4.120 0.008 0.000 0.263 70 V C 1.902 177.970 176.094 -0.042 0.000 1.272 70 V CA 0.711 62.959 62.300 -0.086 0.000 1.080 70 V CB 0.403 32.170 31.823 -0.093 0.000 0.816 70 V HN 0.274 nan 8.190 nan 0.000 0.451 71 G N 1.600 110.364 108.800 -0.061 0.000 2.205 71 G HA2 -0.273 3.692 3.960 0.008 0.000 0.261 71 G HA3 -0.273 3.692 3.960 0.008 0.000 0.261 71 G C 0.149 175.220 174.900 0.285 0.000 0.980 71 G CA 0.736 45.904 45.100 0.114 0.000 0.632 71 G HN 0.740 nan 8.290 nan 0.000 0.533 72 E N -1.310 119.008 120.200 0.197 0.000 2.456 72 E HA 0.599 4.954 4.350 0.008 0.000 0.278 72 E C -0.842 175.921 176.600 0.271 0.000 1.034 72 E CA -1.252 55.316 56.400 0.279 0.000 0.846 72 E CB 0.575 30.383 29.700 0.181 0.000 1.460 72 E HN 0.179 nan 8.360 nan 0.000 0.463 73 H N 0.780 120.088 119.070 0.396 0.000 2.732 73 H HA 0.359 4.920 4.556 0.008 0.000 0.351 73 H C -0.253 175.182 175.328 0.178 0.000 1.090 73 H CA -0.009 56.246 56.048 0.345 0.000 1.431 73 H CB 0.675 30.684 29.762 0.413 0.000 1.447 73 H HN 0.193 nan 8.280 nan 0.000 0.582 74 R N 0.795 121.445 120.500 0.249 0.000 2.744 74 R HA 0.454 4.799 4.340 0.008 0.000 0.279 74 R C -0.816 175.538 176.300 0.089 0.000 0.977 74 R CA -1.032 55.144 56.100 0.127 0.000 0.906 74 R CB 2.202 32.549 30.300 0.078 0.000 1.197 74 R HN 0.702 nan 8.270 nan 0.000 0.463 75 A N 2.172 125.023 122.820 0.051 0.000 2.310 75 A HA 0.216 4.541 4.320 0.008 0.000 0.300 75 A C 1.155 178.771 177.584 0.054 0.000 1.269 75 A CA -0.426 51.634 52.037 0.038 0.000 0.909 75 A CB 0.495 19.509 19.000 0.024 0.000 1.144 75 A HN 0.603 nan 8.150 nan 0.000 0.540 76 V N 2.927 122.880 119.914 0.066 0.000 2.719 76 V HA 0.063 4.188 4.120 0.008 0.000 0.252 76 V C 0.950 177.091 176.094 0.079 0.000 1.065 76 V CA 2.478 64.818 62.300 0.068 0.000 1.086 76 V CB -0.705 31.160 31.823 0.069 0.000 0.700 76 V HN 1.097 nan 8.190 nan 0.000 0.467 77 T N -3.604 111.014 114.554 0.106 0.000 2.831 77 T HA 0.463 4.818 4.350 0.008 0.000 0.287 77 T C 0.433 175.187 174.700 0.091 0.000 1.070 77 T CA 0.085 62.246 62.100 0.102 0.000 1.010 77 T CB 1.671 70.620 68.868 0.135 0.000 1.264 77 T HN 0.050 nan 8.240 nan 0.000 0.532 78 E N -0.560 119.681 120.200 0.068 0.000 2.347 78 E HA 0.128 4.483 4.350 0.008 0.000 0.196 78 E C 1.573 178.198 176.600 0.043 0.000 1.008 78 E CA 0.244 56.670 56.400 0.044 0.000 0.852 78 E CB -0.316 29.401 29.700 0.028 0.000 0.783 78 E HN 0.542 nan 8.360 nan 0.000 0.505 79 L N -1.148 120.116 121.223 0.069 0.000 2.552 79 L HA 0.162 4.507 4.340 0.008 0.000 0.227 79 L C 1.522 178.451 176.870 0.097 0.000 1.146 79 L CA 1.299 56.157 54.840 0.030 0.000 0.858 79 L CB 0.077 42.139 42.059 0.005 0.000 0.969 79 L HN 0.142 nan 8.230 nan 0.000 0.451 80 G N -1.797 107.122 108.800 0.198 0.000 3.324 80 G HA2 0.020 3.985 3.960 0.008 0.000 0.251 80 G HA3 0.020 3.985 3.960 0.008 0.000 0.251 80 G C 1.484 176.393 174.900 0.015 0.000 1.072 80 G CA -0.042 45.209 45.100 0.252 0.000 0.787 80 G HN 0.261 nan 8.290 nan 0.000 0.537 81 R N 0.818 121.317 120.500 -0.003 0.000 2.081 81 R HA -0.027 4.318 4.340 0.008 0.000 0.235 81 R C -0.411 175.829 176.300 -0.099 0.000 1.131 81 R CA 1.422 57.497 56.100 -0.041 0.000 0.960 81 R CB -0.609 29.678 30.300 -0.022 0.000 0.856 81 R HN 0.245 nan 8.270 nan 0.000 0.436 82 P HA -0.145 nan 4.420 nan 0.000 0.210 82 P C 0.468 177.602 177.300 -0.278 0.000 1.189 82 P CA 1.484 64.490 63.100 -0.157 0.000 0.920 82 P CB -0.116 31.497 31.700 -0.145 0.000 0.782 83 D N -0.553 119.584 120.400 -0.439 0.000 2.126 83 D HA -0.221 4.424 4.640 0.008 0.000 0.190 83 D C 2.002 177.572 176.300 -1.217 0.000 1.001 83 D CA 1.955 55.334 54.000 -1.036 0.000 0.841 83 D CB -1.157 38.906 40.800 -1.229 0.000 0.949 83 D HN 0.069 nan 8.370 nan 0.000 0.446 84 A N 1.225 123.627 122.820 -0.697 0.000 1.859 84 A HA -0.289 4.036 4.320 0.008 0.000 0.217 84 A C 2.125 179.610 177.584 -0.165 0.000 1.198 84 A CA 2.179 54.017 52.037 -0.331 0.000 0.629 84 A CB -0.821 18.115 19.000 -0.107 0.000 0.830 84 A HN 0.290 nan 8.150 nan 0.000 0.446 85 E N -1.864 118.263 120.200 -0.121 0.000 2.070 85 E HA -0.249 4.105 4.350 0.008 0.000 0.197 85 E C 1.979 178.596 176.600 0.028 0.000 1.004 85 E CA 1.665 58.053 56.400 -0.021 0.000 0.805 85 E CB -0.369 29.324 29.700 -0.012 0.000 0.744 85 E HN 0.759 nan 8.360 nan 0.000 0.451 86 Y N 0.227 120.421 120.300 -0.178 0.000 2.224 86 Y HA -0.216 4.339 4.550 0.008 0.000 0.289 86 Y C 1.709 177.648 175.900 0.064 0.000 1.146 86 Y CA 1.146 59.188 58.100 -0.097 0.000 1.182 86 Y CB -0.261 38.102 38.460 -0.162 0.000 0.983 86 Y HN 0.139 nan 8.280 nan 0.000 0.524 87 W N 0.372 121.544 121.300 -0.213 0.000 2.467 87 W HA -0.083 4.582 4.660 0.008 0.000 0.275 87 W C 1.826 178.290 176.519 -0.092 0.000 1.239 87 W CA 0.775 57.952 57.345 -0.280 0.000 1.266 87 W CB -1.114 28.111 29.460 -0.391 0.000 1.112 87 W HN 0.172 nan 8.180 nan 0.000 0.576 88 N N -0.038 118.784 118.700 0.202 0.000 2.376 88 N HA -0.108 4.637 4.740 0.008 0.000 0.177 88 N C 1.911 177.465 175.510 0.074 0.000 1.024 88 N CA 1.544 54.693 53.050 0.164 0.000 0.893 88 N CB -0.468 38.113 38.487 0.158 0.000 0.980 88 N HN 0.108 nan 8.380 nan 0.000 0.439 89 S N 0.350 116.071 115.700 0.035 0.000 2.371 89 S HA -0.008 4.467 4.470 0.008 0.000 0.224 89 S C 0.842 175.435 174.600 -0.013 0.000 1.029 89 S CA 0.491 58.707 58.200 0.026 0.000 0.978 89 S CB -0.108 63.133 63.200 0.068 0.000 0.833 89 S HN 0.054 nan 8.310 nan 0.000 0.466 90 Q N 2.248 121.989 119.800 -0.099 0.000 2.344 90 Q HA 0.356 4.700 4.340 0.008 0.000 0.253 90 Q C -2.059 173.906 176.000 -0.059 0.000 1.050 90 Q CA -2.319 53.417 55.803 -0.111 0.000 0.912 90 Q CB 0.802 29.382 28.738 -0.262 0.000 1.258 90 Q HN 0.262 nan 8.270 nan 0.000 0.443 91 P HA -0.217 nan 4.420 nan 0.000 0.217 91 P C 0.497 177.779 177.300 -0.029 0.000 1.148 91 P CA 1.343 64.434 63.100 -0.016 0.000 0.828 91 P CB 0.532 32.227 31.700 -0.007 0.000 0.783 92 E N -0.354 119.822 120.200 -0.041 0.000 2.031 92 E HA -0.161 4.194 4.350 0.008 0.000 0.193 92 E C 2.005 178.566 176.600 -0.066 0.000 0.994 92 E CA 1.144 57.515 56.400 -0.048 0.000 0.800 92 E CB -1.254 28.418 29.700 -0.047 0.000 0.752 92 E HN 0.258 nan 8.360 nan 0.000 0.447 93 I N 0.415 120.934 120.570 -0.085 0.000 2.142 93 I HA -0.222 3.953 4.170 0.008 0.000 0.240 93 I C 2.318 178.392 176.117 -0.072 0.000 1.078 93 I CA 0.670 61.903 61.300 -0.112 0.000 1.343 93 I CB -0.318 37.584 38.000 -0.163 0.000 1.046 93 I HN 0.099 nan 8.210 nan 0.000 0.405 94 L N 0.824 122.034 121.223 -0.021 0.000 2.042 94 L HA -0.228 4.117 4.340 0.008 0.000 0.210 94 L C 2.421 179.239 176.870 -0.087 0.000 1.076 94 L CA 1.987 56.821 54.840 -0.010 0.000 0.749 94 L CB -0.839 41.242 42.059 0.036 0.000 0.893 94 L HN 0.197 nan 8.230 nan 0.000 0.432 95 E N -0.501 119.660 120.200 -0.065 0.000 2.107 95 E HA -0.193 4.162 4.350 0.008 0.000 0.191 95 E C 2.308 178.850 176.600 -0.096 0.000 0.982 95 E CA 0.411 56.770 56.400 -0.070 0.000 0.809 95 E CB -0.171 29.503 29.700 -0.045 0.000 0.756 95 E HN 0.402 nan 8.360 nan 0.000 0.459 96 R N 0.445 120.887 120.500 -0.097 0.000 2.082 96 R HA -0.124 4.221 4.340 0.008 0.000 0.234 96 R C 2.107 178.330 176.300 -0.128 0.000 1.136 96 R CA 2.085 58.124 56.100 -0.100 0.000 0.935 96 R CB -0.819 29.423 30.300 -0.098 0.000 0.842 96 R HN 0.131 nan 8.270 nan 0.000 0.430 97 T N 1.029 115.482 114.554 -0.168 0.000 2.622 97 T HA -0.206 4.149 4.350 0.008 0.000 0.266 97 T C 1.856 176.347 174.700 -0.349 0.000 1.047 97 T CA 1.900 63.858 62.100 -0.236 0.000 1.159 97 T CB -0.412 68.252 68.868 -0.340 0.000 0.863 97 T HN 0.384 nan 8.240 nan 0.000 0.422 98 R N 1.647 121.868 120.500 -0.465 0.000 2.133 98 R HA -0.187 4.157 4.340 0.008 0.000 0.245 98 R C 2.391 178.624 176.300 -0.111 0.000 1.137 98 R CA 2.017 57.944 56.100 -0.290 0.000 0.947 98 R CB -0.792 29.429 30.300 -0.131 0.000 0.865 98 R HN 0.367 nan 8.270 nan 0.000 0.437 99 A N 0.464 123.213 122.820 -0.119 0.000 2.070 99 A HA -0.161 4.163 4.320 0.008 0.000 0.220 99 A C 1.803 179.291 177.584 -0.159 0.000 1.159 99 A CA 1.641 53.617 52.037 -0.102 0.000 0.656 99 A CB -0.490 18.459 19.000 -0.084 0.000 0.800 99 A HN 0.639 nan 8.150 nan 0.000 0.453 100 E N -0.788 119.271 120.200 -0.235 0.000 2.331 100 E HA -0.191 4.164 4.350 0.008 0.000 0.199 100 E C 1.665 177.880 176.600 -0.641 0.000 1.008 100 E CA 0.757 56.922 56.400 -0.392 0.000 0.843 100 E CB -0.245 29.233 29.700 -0.370 0.000 0.761 100 E HN 0.556 nan 8.360 nan 0.000 0.507 101 L N 1.066 121.975 121.223 -0.523 0.000 2.127 101 L HA -0.208 4.136 4.340 0.008 0.000 0.211 101 L C 0.812 177.571 176.870 -0.184 0.000 1.089 101 L CA 2.049 56.665 54.840 -0.373 0.000 0.757 101 L CB -0.092 41.916 42.059 -0.084 0.000 0.899 101 L HN 0.036 nan 8.230 nan 0.000 0.434 102 D N -2.556 117.771 120.400 -0.123 0.000 2.652 102 D HA -0.044 4.600 4.640 0.008 0.000 0.261 102 D C 1.911 178.211 176.300 0.000 0.000 1.024 102 D CA 1.119 55.104 54.000 -0.026 0.000 0.958 102 D CB -0.476 40.317 40.800 -0.012 0.000 1.113 102 D HN 0.310 nan 8.370 nan 0.000 0.471 103 T N -0.930 113.591 114.554 -0.055 0.000 2.996 103 T HA -0.097 4.257 4.350 0.008 0.000 0.271 103 T C 1.574 176.249 174.700 -0.041 0.000 1.126 103 T CA 0.914 62.974 62.100 -0.067 0.000 1.103 103 T CB -0.240 68.566 68.868 -0.102 0.000 0.870 103 T HN 0.055 nan 8.240 nan 0.000 0.528 104 V N -1.007 118.889 119.914 -0.030 0.000 3.278 104 V HA 0.107 4.232 4.120 0.008 0.000 0.215 104 V C 2.776 178.949 176.094 0.131 0.000 1.287 104 V CA 0.063 62.384 62.300 0.036 0.000 1.302 104 V CB -0.670 31.125 31.823 -0.046 0.000 1.228 104 V HN 0.455 nan 8.190 nan 0.000 0.523 105 c N 0.832 119.458 118.600 0.042 0.000 2.504 105 c HA -0.161 4.414 4.570 0.008 0.000 0.285 105 c C 2.857 177.191 174.090 0.406 0.000 1.225 105 c CA 2.025 58.481 56.329 0.212 0.000 1.755 105 c CB -1.015 41.483 42.510 -0.020 0.000 2.065 105 c HN 0.556 nan 8.230 nan 0.000 0.452 106 R N -0.149 120.512 120.500 0.267 0.000 2.096 106 R HA -0.226 4.119 4.340 0.008 0.000 0.240 106 R C 2.221 178.665 176.300 0.241 0.000 1.139 106 R CA 2.390 58.644 56.100 0.256 0.000 0.952 106 R CB -0.661 29.727 30.300 0.146 0.000 0.854 106 R HN 0.793 nan 8.270 nan 0.000 0.436 107 H N 0.598 119.746 119.070 0.131 0.000 2.290 107 H HA -0.078 4.483 4.556 0.008 0.000 0.298 107 H C 1.745 177.153 175.328 0.134 0.000 1.087 107 H CA 2.412 58.523 56.048 0.106 0.000 1.291 107 H CB -0.150 29.648 29.762 0.061 0.000 1.369 107 H HN 0.266 nan 8.280 nan 0.000 0.492 108 N N -0.513 118.261 118.700 0.124 0.000 2.188 108 N HA -0.180 4.565 4.740 0.008 0.000 0.184 108 N C 1.762 177.286 175.510 0.022 0.000 1.018 108 N CA 1.287 54.372 53.050 0.059 0.000 0.858 108 N CB -0.716 37.881 38.487 0.183 0.000 0.989 108 N HN 0.437 nan 8.380 nan 0.000 0.426 109 Y N 2.067 122.332 120.300 -0.058 0.000 2.070 109 Y HA -0.138 4.417 4.550 0.008 0.000 0.279 109 Y C 2.078 177.901 175.900 -0.128 0.000 1.134 109 Y CA 1.707 59.669 58.100 -0.230 0.000 1.113 109 Y CB -0.275 37.913 38.460 -0.453 0.000 0.981 109 Y HN 0.070 nan 8.280 nan 0.000 0.487 110 E N -0.502 119.826 120.200 0.213 0.000 2.333 110 E HA -0.099 4.256 4.350 0.008 0.000 0.198 110 E C 1.667 178.310 176.600 0.071 0.000 1.007 110 E CA 0.633 57.126 56.400 0.155 0.000 0.845 110 E CB -0.176 29.612 29.700 0.147 0.000 0.766 110 E HN 0.651 nan 8.360 nan 0.000 0.507 111 G N 0.870 109.645 108.800 -0.041 0.000 2.508 111 G HA2 0.006 3.971 3.960 0.008 0.000 0.217 111 G HA3 0.006 3.971 3.960 0.008 0.000 0.217 111 G C -1.368 173.478 174.900 -0.091 0.000 2.004 111 G CA -0.203 44.886 45.100 -0.018 0.000 0.750 111 G HN -0.014 nan 8.290 nan 0.000 0.730 112 P HA -0.041 nan 4.420 nan 0.000 0.215 112 P C 1.687 178.846 177.300 -0.235 0.000 1.157 112 P CA 1.269 64.263 63.100 -0.176 0.000 0.868 112 P CB 0.124 31.799 31.700 -0.041 0.000 0.788 113 E N -0.638 119.442 120.200 -0.200 0.000 2.007 113 E HA -0.127 4.227 4.350 0.008 0.000 0.194 113 E C 2.050 178.471 176.600 -0.299 0.000 0.999 113 E CA 1.540 57.782 56.400 -0.262 0.000 0.811 113 E CB -1.739 27.735 29.700 -0.376 0.000 0.762 113 E HN 0.199 nan 8.360 nan 0.000 0.450 114 T N 1.012 115.388 114.554 -0.297 0.000 2.848 114 T HA -0.156 4.198 4.350 0.008 0.000 0.269 114 T C 1.102 175.651 174.700 -0.251 0.000 1.081 114 T CA 1.197 63.156 62.100 -0.235 0.000 1.125 114 T CB -0.259 68.561 68.868 -0.080 0.000 0.848 114 T HN 0.323 nan 8.240 nan 0.000 0.503 115 H N -1.203 117.595 119.070 -0.453 0.000 2.592 115 H HA 0.315 4.876 4.556 0.008 0.000 0.279 115 H C 1.598 176.652 175.328 -0.457 0.000 1.089 115 H CA 0.122 55.854 56.048 -0.527 0.000 1.150 115 H CB 0.849 30.001 29.762 -1.016 0.000 1.575 115 H HN 0.204 nan 8.280 nan 0.000 0.547 116 T N -1.607 112.780 114.554 -0.277 0.000 3.536 116 T HA 0.031 4.385 4.350 0.008 0.000 0.242 116 T C 1.859 176.378 174.700 -0.301 0.000 0.980 116 T CA 0.508 62.436 62.100 -0.288 0.000 1.132 116 T CB -0.058 68.638 68.868 -0.288 0.000 1.185 116 T HN 0.097 nan 8.240 nan 0.000 0.374 117 S N 1.497 117.034 115.700 -0.271 0.000 2.317 117 S HA 0.218 4.693 4.470 0.008 0.000 0.212 117 S C 1.941 176.480 174.600 -0.103 0.000 1.030 117 S CA 1.007 59.080 58.200 -0.213 0.000 0.970 117 S CB -0.601 62.570 63.200 -0.047 0.000 0.928 117 S HN 0.408 nan 8.310 nan 0.000 0.451 118 L N 1.565 122.708 121.223 -0.134 0.000 2.456 118 L HA -0.142 4.203 4.340 0.008 0.000 0.225 118 L C 1.901 178.711 176.870 -0.100 0.000 1.142 118 L CA 1.169 55.936 54.840 -0.121 0.000 0.796 118 L CB -0.448 41.447 42.059 -0.273 0.000 0.920 118 L HN 0.366 nan 8.230 nan 0.000 0.446 119 R N -0.477 119.941 120.500 -0.136 0.000 2.629 119 R HA 0.188 4.533 4.340 0.008 0.000 0.386 119 R C 0.534 176.771 176.300 -0.104 0.000 1.071 119 R CA -0.448 55.576 56.100 -0.127 0.000 1.104 119 R CB 0.157 30.345 30.300 -0.187 0.000 1.370 119 R HN 0.005 nan 8.270 nan 0.000 0.574 120 R N 1.483 121.934 120.500 -0.081 0.000 2.346 120 R HA 0.380 4.725 4.340 0.008 0.000 0.311 120 R C -1.511 174.827 176.300 0.063 0.000 0.983 120 R CA -0.572 55.477 56.100 -0.085 0.000 0.880 120 R CB 1.041 31.194 30.300 -0.246 0.000 1.100 120 R HN 0.141 nan 8.270 nan 0.000 0.453 121 L N 3.603 124.861 121.223 0.058 0.000 2.438 121 L HA 0.398 4.743 4.340 0.008 0.000 0.270 121 L C -1.037 175.918 176.870 0.141 0.000 0.972 121 L CA -0.355 54.559 54.840 0.123 0.000 0.831 121 L CB 2.099 44.181 42.059 0.038 0.000 1.273 121 L HN 0.628 nan 8.230 nan 0.000 0.405 122 E N 3.228 123.584 120.200 0.261 0.000 2.210 122 E HA 0.408 4.763 4.350 0.008 0.000 0.266 122 E C -1.050 175.751 176.600 0.334 0.000 0.883 122 E CA -0.612 55.941 56.400 0.255 0.000 0.761 122 E CB 2.177 32.042 29.700 0.276 0.000 1.156 122 E HN 0.469 nan 8.360 nan 0.000 0.412 123 Q N 3.276 123.213 119.800 0.229 0.000 2.261 123 Q HA 0.314 4.658 4.340 0.008 0.000 0.252 123 Q C -1.980 174.133 176.000 0.189 0.000 0.915 123 Q CA -1.791 54.144 55.803 0.220 0.000 0.915 123 Q CB 1.078 29.888 28.738 0.120 0.000 1.204 123 Q HN 0.226 nan 8.270 nan 0.000 0.421 124 P HA -0.019 nan 4.420 nan 0.000 0.271 124 P C -0.792 176.518 177.300 0.017 0.000 1.233 124 P CA -0.208 62.905 63.100 0.022 0.000 0.789 124 P CB 0.674 32.205 31.700 -0.282 0.000 0.951 125 N N 0.692 119.403 118.700 0.019 0.000 2.800 125 N HA 0.218 4.963 4.740 0.008 0.000 0.240 125 N C -0.736 174.763 175.510 -0.018 0.000 1.096 125 N CA -0.344 52.715 53.050 0.014 0.000 0.877 125 N CB 0.698 39.209 38.487 0.040 0.000 1.138 125 N HN 0.096 nan 8.380 nan 0.000 0.509 126 V N 1.459 121.343 119.914 -0.049 0.000 2.649 126 V HA 0.502 4.626 4.120 0.008 0.000 0.292 126 V C 0.520 176.598 176.094 -0.028 0.000 1.055 126 V CA -0.524 61.732 62.300 -0.073 0.000 1.023 126 V CB 1.313 33.065 31.823 -0.119 0.000 0.992 126 V HN 0.326 nan 8.190 nan 0.000 0.480 127 V N 2.718 122.617 119.914 -0.024 0.000 2.852 127 V HA 0.578 4.703 4.120 0.008 0.000 0.300 127 V C -0.928 175.179 176.094 0.021 0.000 1.205 127 V CA -0.697 61.612 62.300 0.016 0.000 0.940 127 V CB 1.573 33.411 31.823 0.024 0.000 1.047 127 V HN 0.639 nan 8.190 nan 0.000 0.429 128 I N 3.014 123.621 120.570 0.061 0.000 2.353 128 I HA 0.704 4.879 4.170 0.008 0.000 0.293 128 I C 0.322 176.411 176.117 -0.046 0.000 0.992 128 I CA -0.016 61.323 61.300 0.065 0.000 1.268 128 I CB 1.807 39.914 38.000 0.179 0.000 1.387 128 I HN 0.839 nan 8.210 nan 0.000 0.478 129 S N 6.677 122.313 115.700 -0.107 0.000 2.548 129 S HA 0.722 5.196 4.470 0.008 0.000 0.286 129 S C -0.851 173.576 174.600 -0.289 0.000 1.098 129 S CA -0.781 57.316 58.200 -0.171 0.000 0.930 129 S CB 1.484 64.639 63.200 -0.075 0.000 1.070 129 S HN 0.522 nan 8.310 nan 0.000 0.480 130 L N 1.991 123.015 121.223 -0.332 0.000 2.329 130 L HA 0.700 5.044 4.340 0.008 0.000 0.279 130 L C 0.816 177.574 176.870 -0.187 0.000 1.014 130 L CA -0.701 53.927 54.840 -0.353 0.000 0.814 130 L CB 1.527 43.316 42.059 -0.451 0.000 1.257 130 L HN 0.586 nan 8.230 nan 0.000 0.424 131 S N 2.142 117.742 115.700 -0.167 0.000 2.462 131 S HA 0.006 4.480 4.470 0.008 0.000 0.219 131 S C 0.944 175.490 174.600 -0.090 0.000 1.048 131 S CA 0.776 58.910 58.200 -0.110 0.000 1.119 131 S CB -0.255 62.883 63.200 -0.104 0.000 1.100 131 S HN 0.630 nan 8.310 nan 0.000 0.411 132 R N 1.658 122.098 120.500 -0.099 0.000 2.543 132 R HA 0.381 4.726 4.340 0.008 0.000 0.268 132 R C 0.260 176.527 176.300 -0.055 0.000 1.067 132 R CA -0.077 55.975 56.100 -0.080 0.000 1.142 132 R CB -0.318 29.919 30.300 -0.106 0.000 1.110 132 R HN 0.302 nan 8.270 nan 0.000 0.549 133 T N 1.547 116.081 114.554 -0.034 0.000 2.908 133 T HA -0.092 4.263 4.350 0.008 0.000 0.325 133 T C 0.585 175.299 174.700 0.024 0.000 1.092 133 T CA 0.135 62.237 62.100 0.002 0.000 1.125 133 T CB 0.206 69.072 68.868 -0.003 0.000 1.016 133 T HN 0.340 nan 8.240 nan 0.000 0.550 134 E N 1.251 121.501 120.200 0.083 0.000 2.168 134 E HA 0.223 4.578 4.350 0.008 0.000 0.254 134 E C -0.370 176.283 176.600 0.087 0.000 1.228 134 E CA -0.522 55.958 56.400 0.134 0.000 0.956 134 E CB -0.158 29.656 29.700 0.191 0.000 1.031 134 E HN 0.643 nan 8.360 nan 0.000 0.441 135 A N 6.796 129.659 122.820 0.072 0.000 2.736 135 A HA 0.249 4.573 4.320 0.008 0.000 0.335 135 A C 0.189 177.859 177.584 0.144 0.000 1.446 135 A CA -0.575 51.507 52.037 0.074 0.000 1.028 135 A CB 0.043 19.043 19.000 -0.000 0.000 1.154 135 A HN 0.686 nan 8.150 nan 0.000 0.507 136 L N 1.899 123.197 121.223 0.124 0.000 2.605 136 L HA -0.152 4.192 4.340 0.008 0.000 0.296 136 L C 0.684 177.624 176.870 0.116 0.000 1.255 136 L CA 0.315 55.224 54.840 0.114 0.000 0.879 136 L CB 0.002 42.107 42.059 0.078 0.000 1.124 136 L HN 0.851 nan 8.230 nan 0.000 0.507 137 N N 0.203 118.953 118.700 0.083 0.000 2.765 137 N HA -0.239 4.506 4.740 0.008 0.000 0.248 137 N C -0.065 175.425 175.510 -0.034 0.000 1.063 137 N CA 1.104 54.167 53.050 0.022 0.000 0.862 137 N CB -1.091 37.386 38.487 -0.017 0.000 1.145 137 N HN 0.604 nan 8.380 nan 0.000 0.581 138 H N 0.650 119.746 119.070 0.042 0.000 2.587 138 H HA 0.145 4.705 4.556 0.007 0.000 0.325 138 H C 0.337 175.669 175.328 0.008 0.000 1.012 138 H CA -0.613 55.450 56.048 0.025 0.000 1.213 138 H CB 0.721 30.478 29.762 -0.008 0.000 1.431 138 H HN 0.319 nan 8.280 nan 0.000 0.492 139 H N 3.119 122.256 119.070 0.112 0.000 3.152 139 H HA -0.048 4.514 4.556 0.009 0.000 0.319 139 H C -0.379 174.971 175.328 0.037 0.000 0.994 139 H CA 1.040 57.119 56.048 0.051 0.000 1.370 139 H CB 0.548 30.326 29.762 0.028 0.000 1.322 139 H HN 0.713 nan 8.280 nan 0.000 0.590 140 N N 1.536 120.141 118.700 -0.157 0.000 3.600 140 N HA 0.455 5.200 4.740 0.008 0.000 0.348 140 N C -1.379 174.059 175.510 -0.119 0.000 1.649 140 N CA -0.569 52.332 53.050 -0.248 0.000 0.710 140 N CB 1.813 40.205 38.487 -0.158 0.000 2.380 140 N HN 0.685 nan 8.380 nan 0.000 0.631 141 T N 1.015 115.460 114.554 -0.182 0.000 3.105 141 T HA 0.417 4.771 4.350 0.008 0.000 0.321 141 T C -1.717 172.800 174.700 -0.304 0.000 1.135 141 T CA -0.435 61.548 62.100 -0.195 0.000 1.053 141 T CB 1.541 70.343 68.868 -0.110 0.000 1.133 141 T HN 0.252 nan 8.240 nan 0.000 0.463 142 L N 3.862 124.839 121.223 -0.410 0.000 2.329 142 L HA 0.834 5.179 4.340 0.008 0.000 0.279 142 L C -0.999 175.733 176.870 -0.230 0.000 1.014 142 L CA -0.546 53.996 54.840 -0.496 0.000 0.814 142 L CB 1.778 43.319 42.059 -0.864 0.000 1.257 142 L HN 0.509 nan 8.230 nan 0.000 0.424 143 V N 2.924 122.814 119.914 -0.041 0.000 2.588 143 V HA 0.374 4.499 4.120 0.008 0.000 0.304 143 V C -0.624 175.610 176.094 0.233 0.000 1.042 143 V CA -0.830 61.565 62.300 0.158 0.000 0.877 143 V CB 1.796 33.642 31.823 0.038 0.000 0.996 143 V HN 0.853 nan 8.190 nan 0.000 0.425 144 c N 3.642 122.395 118.600 0.254 0.000 2.285 144 c HA 0.571 5.146 4.570 0.008 0.000 0.335 144 c C 0.871 174.925 174.090 -0.059 0.000 1.267 144 c CA -0.093 56.219 56.329 -0.028 0.000 1.762 144 c CB 0.051 42.294 42.510 -0.445 0.000 2.365 144 c HN 0.910 nan 8.230 nan 0.000 0.527 145 S N 4.803 120.473 115.700 -0.051 0.000 2.695 145 S HA 0.243 4.718 4.470 0.008 0.000 0.275 145 S C -0.218 174.350 174.600 -0.054 0.000 1.203 145 S CA -0.392 57.787 58.200 -0.035 0.000 1.061 145 S CB 0.272 63.468 63.200 -0.006 0.000 1.152 145 S HN 0.657 nan 8.310 nan 0.000 0.495 146 V N 4.093 123.953 119.914 -0.091 0.000 2.387 146 V HA 0.394 4.519 4.120 0.008 0.000 0.260 146 V C 0.699 176.813 176.094 0.034 0.000 1.054 146 V CA -0.464 61.753 62.300 -0.138 0.000 0.967 146 V CB -0.029 31.595 31.823 -0.331 0.000 1.036 146 V HN 0.807 nan 8.190 nan 0.000 0.481 147 T N 0.213 114.825 114.554 0.096 0.000 2.907 147 T HA 0.628 4.983 4.350 0.008 0.000 0.292 147 T C -0.795 174.074 174.700 0.282 0.000 1.043 147 T CA -0.639 61.591 62.100 0.217 0.000 1.003 147 T CB 1.839 70.773 68.868 0.110 0.000 1.084 147 T HN 0.552 nan 8.240 nan 0.000 0.483 148 D N 0.649 121.215 120.400 0.276 0.000 3.241 148 D HA -0.051 4.594 4.640 0.008 0.000 0.248 148 D C -0.677 175.826 176.300 0.337 0.000 1.093 148 D CA 1.326 55.451 54.000 0.208 0.000 0.940 148 D CB -1.816 39.070 40.800 0.144 0.000 0.980 148 D HN 0.737 nan 8.370 nan 0.000 0.421 149 F N -1.100 118.936 119.950 0.144 0.000 2.645 149 F HA 0.794 5.325 4.527 0.008 0.000 0.310 149 F C -1.497 174.516 175.800 0.356 0.000 1.102 149 F CA -1.420 56.684 58.000 0.172 0.000 0.952 149 F CB 1.464 40.396 39.000 -0.114 0.000 1.326 149 F HN -0.057 nan 8.300 nan 0.000 0.456 150 Y N 2.860 123.406 120.300 0.410 0.000 2.519 150 Y HA 0.581 5.135 4.550 0.007 0.000 0.336 150 Y C -2.732 173.392 175.900 0.374 0.000 1.089 150 Y CA -1.992 56.309 58.100 0.335 0.000 1.025 150 Y CB 2.730 41.368 38.460 0.298 0.000 1.318 150 Y HN 0.536 nan 8.280 nan 0.000 0.452 151 P HA 0.168 nan 4.420 nan 0.000 0.327 151 P C -0.305 176.687 177.300 -0.514 0.000 1.342 151 P CA 0.915 63.659 63.100 -0.594 0.000 0.761 151 P CB 0.673 32.201 31.700 -0.287 0.000 1.675 152 A N -0.747 121.634 122.820 -0.732 0.000 1.865 152 A HA 0.011 4.336 4.320 0.008 0.000 0.216 152 A C 1.115 178.542 177.584 -0.262 0.000 1.315 152 A CA 0.479 51.995 52.037 -0.869 0.000 0.605 152 A CB -1.417 17.013 19.000 -0.950 0.000 0.984 152 A HN 0.498 nan 8.150 nan 0.000 0.470 153 K N 0.530 120.822 120.400 -0.180 0.000 2.419 153 K HA -0.039 4.286 4.320 0.008 0.000 0.258 153 K C -0.974 175.647 176.600 0.036 0.000 1.089 153 K CA 0.892 57.140 56.287 -0.064 0.000 1.180 153 K CB -0.469 32.002 32.500 -0.049 0.000 0.778 153 K HN 0.483 nan 8.250 nan 0.000 0.492 154 I N 2.987 123.543 120.570 -0.022 0.000 2.908 154 I HA 0.300 4.475 4.170 0.008 0.000 0.300 154 I C -1.572 174.472 176.117 -0.121 0.000 1.385 154 I CA -0.874 60.383 61.300 -0.072 0.000 1.004 154 I CB 1.840 39.685 38.000 -0.258 0.000 1.309 154 I HN 0.569 nan 8.210 nan 0.000 0.449 155 K N 4.543 124.845 120.400 -0.164 0.000 2.375 155 K HA 0.800 5.125 4.320 0.008 0.000 0.249 155 K C -1.764 174.673 176.600 -0.272 0.000 0.942 155 K CA -0.807 55.378 56.287 -0.170 0.000 0.806 155 K CB 2.894 35.324 32.500 -0.117 0.000 1.227 155 K HN 0.303 nan 8.250 nan 0.000 0.430 156 V N 2.076 121.839 119.914 -0.253 0.000 2.841 156 V HA 0.558 4.683 4.120 0.008 0.000 0.310 156 V C -0.748 175.181 176.094 -0.276 0.000 1.090 156 V CA -0.943 61.151 62.300 -0.345 0.000 0.930 156 V CB 2.222 33.839 31.823 -0.345 0.000 1.014 156 V HN 0.729 nan 8.190 nan 0.000 0.425 157 R N 1.692 121.986 120.500 -0.343 0.000 2.707 157 R HA 0.432 4.777 4.340 0.008 0.000 0.272 157 R C -2.044 174.020 176.300 -0.393 0.000 1.011 157 R CA -0.695 55.264 56.100 -0.234 0.000 0.893 157 R CB 2.614 32.862 30.300 -0.086 0.000 1.233 157 R HN 0.677 nan 8.270 nan 0.000 0.464 158 W N 2.134 123.336 121.300 -0.164 0.000 2.429 158 W HA 0.428 5.091 4.660 0.005 0.000 0.314 158 W C -0.561 175.979 176.519 0.034 0.000 1.062 158 W CA -0.364 56.934 57.345 -0.078 0.000 1.211 158 W CB 1.058 30.530 29.460 0.021 0.000 1.305 158 W HN 0.353 nan 8.180 nan 0.000 0.476 159 F N 4.971 125.220 119.950 0.498 0.000 2.332 159 F HA 0.322 4.853 4.527 0.006 0.000 0.368 159 F C 1.353 177.357 175.800 0.339 0.000 1.110 159 F CA -0.999 57.185 58.000 0.307 0.000 1.087 159 F CB 1.153 40.272 39.000 0.197 0.000 1.235 159 F HN 0.436 nan 8.300 nan 0.000 0.470 160 R N 2.035 122.799 120.500 0.440 0.000 2.104 160 R HA 0.054 4.399 4.340 0.008 0.000 0.208 160 R C 0.373 176.669 176.300 -0.006 0.000 1.168 160 R CA 1.038 57.282 56.100 0.240 0.000 0.950 160 R CB 0.072 30.477 30.300 0.176 0.000 0.778 160 R HN 0.449 nan 8.270 nan 0.000 0.482 161 N N -0.148 118.528 118.700 -0.039 0.000 2.806 161 N HA 0.171 4.916 4.740 0.008 0.000 0.315 161 N C -0.501 174.971 175.510 -0.062 0.000 1.738 161 N CA 0.707 53.705 53.050 -0.086 0.000 0.993 161 N CB 1.488 39.906 38.487 -0.115 0.000 1.324 161 N HN 0.721 nan 8.380 nan 0.000 0.493 162 G N 0.429 109.188 108.800 -0.069 0.000 2.225 162 G HA2 -0.235 3.730 3.960 0.008 0.000 0.254 162 G HA3 -0.235 3.730 3.960 0.008 0.000 0.254 162 G C 0.082 174.859 174.900 -0.205 0.000 0.988 162 G CA -0.114 44.879 45.100 -0.179 0.000 0.625 162 G HN 0.360 nan 8.290 nan 0.000 0.527 163 Q N 0.861 120.630 119.800 -0.051 0.000 2.333 163 Q HA 0.388 4.732 4.340 0.008 0.000 0.265 163 Q C 0.035 176.155 176.000 0.200 0.000 0.989 163 Q CA -0.438 55.376 55.803 0.020 0.000 0.842 163 Q CB 1.677 30.431 28.738 0.028 0.000 1.262 163 Q HN 0.660 nan 8.270 nan 0.000 0.451 164 E N 2.404 122.785 120.200 0.303 0.000 2.398 164 E HA 0.060 4.415 4.350 0.008 0.000 0.263 164 E C -0.868 175.891 176.600 0.266 0.000 1.046 164 E CA 0.424 57.111 56.400 0.479 0.000 0.908 164 E CB 0.738 30.732 29.700 0.490 0.000 0.963 164 E HN 0.465 nan 8.360 nan 0.000 0.431 165 E N 1.078 121.430 120.200 0.252 0.000 2.340 165 E HA 0.136 4.491 4.350 0.008 0.000 0.273 165 E C -0.072 176.622 176.600 0.157 0.000 0.891 165 E CA -0.301 56.204 56.400 0.175 0.000 0.757 165 E CB 1.967 31.762 29.700 0.158 0.000 1.231 165 E HN 0.697 nan 8.360 nan 0.000 0.439 166 T N -2.074 112.546 114.554 0.110 0.000 3.056 166 T HA 0.074 4.428 4.350 0.008 0.000 0.243 166 T C 0.853 175.597 174.700 0.072 0.000 0.995 166 T CA 0.322 62.477 62.100 0.092 0.000 1.091 166 T CB -0.134 68.774 68.868 0.068 0.000 0.990 166 T HN 0.266 nan 8.240 nan 0.000 0.464 167 V N 1.130 121.078 119.914 0.056 0.000 2.599 167 V HA 0.595 4.720 4.120 0.008 0.000 0.300 167 V C 1.560 177.668 176.094 0.024 0.000 1.034 167 V CA -0.006 62.314 62.300 0.034 0.000 1.115 167 V CB -0.393 31.446 31.823 0.026 0.000 0.934 167 V HN 1.062 nan 8.190 nan 0.000 0.485 168 G N 2.484 111.290 108.800 0.010 0.000 2.147 168 G HA2 -0.124 3.841 3.960 0.008 0.000 0.244 168 G HA3 -0.124 3.841 3.960 0.008 0.000 0.244 168 G C -0.160 174.735 174.900 -0.007 0.000 1.005 168 G CA 0.015 45.108 45.100 -0.011 0.000 0.713 168 G HN 1.503 nan 8.290 nan 0.000 0.515 169 V N 0.150 120.085 119.914 0.035 0.000 2.789 169 V HA 0.910 5.035 4.120 0.008 0.000 0.311 169 V C 0.158 176.298 176.094 0.077 0.000 1.073 169 V CA -0.152 62.198 62.300 0.084 0.000 0.921 169 V CB 2.124 34.052 31.823 0.176 0.000 1.009 169 V HN 1.294 nan 8.190 nan 0.000 0.426 170 S N 1.707 117.459 115.700 0.087 0.000 2.537 170 S HA 0.862 5.337 4.470 0.008 0.000 0.270 170 S C -0.752 173.886 174.600 0.064 0.000 1.142 170 S CA -0.493 57.742 58.200 0.059 0.000 0.870 170 S CB 2.062 65.283 63.200 0.036 0.000 1.112 170 S HN 1.357 nan 8.310 nan 0.000 0.466 171 S N 0.485 116.207 115.700 0.037 0.000 2.571 171 S HA 0.711 5.186 4.470 0.008 0.000 0.284 171 S C -0.122 174.487 174.600 0.016 0.000 1.128 171 S CA -0.533 57.680 58.200 0.022 0.000 0.970 171 S CB 0.989 64.186 63.200 -0.005 0.000 1.039 171 S HN 1.401 nan 8.310 nan 0.000 0.485 172 T N 1.312 115.877 114.554 0.018 0.000 2.930 172 T HA 0.264 4.619 4.350 0.008 0.000 0.306 172 T C 0.534 175.246 174.700 0.021 0.000 1.045 172 T CA -0.637 61.474 62.100 0.019 0.000 1.134 172 T CB 0.035 68.916 68.868 0.022 0.000 0.961 172 T HN 0.847 nan 8.240 nan 0.000 0.545 173 Q N 2.888 122.700 119.800 0.020 0.000 2.584 173 Q HA 0.212 4.557 4.340 0.008 0.000 0.235 173 Q C 0.459 176.487 176.000 0.047 0.000 1.079 173 Q CA -1.156 54.661 55.803 0.024 0.000 0.977 173 Q CB 0.150 28.898 28.738 0.017 0.000 1.293 173 Q HN 0.703 nan 8.270 nan 0.000 0.553 174 L N -0.106 121.153 121.223 0.060 0.000 2.678 174 L HA 0.033 4.377 4.340 0.008 0.000 0.285 174 L C -0.191 176.756 176.870 0.129 0.000 1.233 174 L CA 0.694 55.607 54.840 0.121 0.000 0.920 174 L CB -1.067 41.056 42.059 0.106 0.000 1.176 174 L HN 0.558 nan 8.230 nan 0.000 0.495 175 I N 4.554 125.205 120.570 0.135 0.000 2.330 175 I HA 0.292 4.467 4.170 0.008 0.000 0.286 175 I C 0.759 176.862 176.117 -0.024 0.000 1.025 175 I CA -0.286 61.043 61.300 0.049 0.000 1.197 175 I CB 1.054 39.073 38.000 0.031 0.000 1.358 175 I HN 0.740 nan 8.210 nan 0.000 0.467 176 R N 5.870 126.292 120.500 -0.130 0.000 2.288 176 R HA 0.189 4.533 4.340 0.008 0.000 0.330 176 R C 0.679 176.766 176.300 -0.355 0.000 1.069 176 R CA 0.029 55.851 56.100 -0.464 0.000 0.941 176 R CB 0.346 30.389 30.300 -0.428 0.000 0.998 176 R HN 0.573 nan 8.270 nan 0.000 0.452 177 N N 2.734 121.204 118.700 -0.383 0.000 2.459 177 N HA -0.046 4.698 4.740 0.008 0.000 0.181 177 N C 0.951 176.333 175.510 -0.212 0.000 1.046 177 N CA 0.644 53.558 53.050 -0.227 0.000 0.904 177 N CB 0.223 38.611 38.487 -0.165 0.000 0.964 177 N HN 0.933 nan 8.380 nan 0.000 0.444 178 G N 1.803 110.423 108.800 -0.300 0.000 2.268 178 G HA2 -0.262 3.703 3.960 0.008 0.000 0.240 178 G HA3 -0.262 3.703 3.960 0.008 0.000 0.240 178 G C 0.268 175.051 174.900 -0.195 0.000 1.010 178 G CA 0.475 45.426 45.100 -0.248 0.000 0.618 178 G HN 0.549 nan 8.290 nan 0.000 0.516 179 D N -0.935 119.396 120.400 -0.115 0.000 2.706 179 D HA 0.316 4.961 4.640 0.008 0.000 0.236 179 D C 0.815 177.217 176.300 0.169 0.000 1.231 179 D CA -0.725 53.294 54.000 0.031 0.000 0.828 179 D CB -0.910 39.909 40.800 0.031 0.000 1.015 179 D HN 0.717 nan 8.370 nan 0.000 0.484 180 W N -0.085 121.138 121.300 -0.129 0.000 2.869 180 W HA -0.249 4.415 4.660 0.007 0.000 0.285 180 W C -0.007 176.524 176.519 0.020 0.000 1.098 180 W CA 0.986 58.281 57.345 -0.083 0.000 0.571 180 W CB -2.471 26.886 29.460 -0.172 0.000 2.131 180 W HN 0.322 nan 8.180 nan 0.000 1.367 181 T N -2.603 111.970 114.554 0.030 0.000 2.841 181 T HA 0.744 5.099 4.350 0.008 0.000 0.283 181 T C -0.152 174.369 174.700 -0.298 0.000 1.000 181 T CA -0.800 61.305 62.100 0.007 0.000 0.977 181 T CB 1.909 70.790 68.868 0.022 0.000 0.979 181 T HN -0.039 nan 8.240 nan 0.000 0.446 182 F N 0.951 120.586 119.950 -0.525 0.000 2.355 182 F HA 0.731 5.263 4.527 0.007 0.000 0.340 182 F C 0.764 176.246 175.800 -0.529 0.000 1.067 182 F CA -0.597 56.978 58.000 -0.708 0.000 1.116 182 F CB 1.179 39.474 39.000 -1.175 0.000 1.582 182 F HN 0.718 nan 8.300 nan 0.000 0.512 183 Q N 0.443 120.249 119.800 0.011 0.000 2.617 183 Q HA 0.561 4.906 4.340 0.008 0.000 0.270 183 Q C -2.326 173.853 176.000 0.298 0.000 0.967 183 Q CA -0.558 55.415 55.803 0.284 0.000 0.887 183 Q CB 2.474 31.274 28.738 0.104 0.000 1.516 183 Q HN 0.585 nan 8.270 nan 0.000 0.395 184 V N 3.734 123.792 119.914 0.241 0.000 3.147 184 V HA 0.691 4.815 4.120 0.008 0.000 0.299 184 V C -2.089 174.025 176.094 0.032 0.000 1.302 184 V CA -0.495 61.871 62.300 0.111 0.000 1.015 184 V CB 2.333 34.200 31.823 0.072 0.000 1.086 184 V HN 0.806 nan 8.190 nan 0.000 0.437 185 L N 5.281 126.513 121.223 0.015 0.000 2.408 185 L HA 0.785 5.129 4.340 0.008 0.000 0.268 185 L C -1.263 175.612 176.870 0.008 0.000 0.986 185 L CA -0.934 53.909 54.840 0.005 0.000 0.820 185 L CB 2.274 44.345 42.059 0.019 0.000 1.303 185 L HN 0.477 nan 8.230 nan 0.000 0.411 186 V N 2.698 122.624 119.914 0.020 0.000 2.443 186 V HA 0.466 4.591 4.120 0.008 0.000 0.293 186 V C -0.012 176.242 176.094 0.268 0.000 1.021 186 V CA -0.440 61.916 62.300 0.092 0.000 0.848 186 V CB 1.769 33.584 31.823 -0.014 0.000 0.998 186 V HN 0.734 nan 8.190 nan 0.000 0.424 187 M N 4.856 124.577 119.600 0.201 0.000 2.318 187 M HA 0.550 5.034 4.480 0.008 0.000 0.347 187 M C -1.035 175.321 176.300 0.093 0.000 1.175 187 M CA -0.697 54.686 55.300 0.138 0.000 1.075 187 M CB 1.857 34.480 32.600 0.039 0.000 1.614 187 M HN 0.515 nan 8.290 nan 0.000 0.456 188 L N 3.210 124.338 121.223 -0.158 0.000 2.325 188 L HA 0.420 4.765 4.340 0.008 0.000 0.281 188 L C -0.818 175.853 176.870 -0.331 0.000 1.004 188 L CA -0.196 54.365 54.840 -0.465 0.000 0.823 188 L CB 1.305 42.580 42.059 -1.306 0.000 1.236 188 L HN 0.488 nan 8.230 nan 0.000 0.415 189 E N 5.192 125.271 120.200 -0.200 0.000 1.963 189 E HA 0.534 4.889 4.350 0.008 0.000 0.274 189 E C -0.625 175.907 176.600 -0.114 0.000 1.061 189 E CA -0.009 56.319 56.400 -0.119 0.000 0.847 189 E CB 0.425 30.083 29.700 -0.071 0.000 1.083 189 E HN 0.608 nan 8.360 nan 0.000 0.402 190 M N -0.074 119.454 119.600 -0.120 0.000 3.163 190 M HA 0.656 5.141 4.480 0.008 0.000 0.287 190 M C -0.667 175.645 176.300 0.019 0.000 1.323 190 M CA -0.803 54.458 55.300 -0.065 0.000 0.760 190 M CB 1.086 33.599 32.600 -0.144 0.000 1.770 190 M HN -0.129 nan 8.290 nan 0.000 0.431 191 T N 1.516 116.115 114.554 0.075 0.000 2.965 191 T HA 0.554 4.909 4.350 0.008 0.000 0.306 191 T C -2.884 171.926 174.700 0.184 0.000 0.991 191 T CA -0.811 61.359 62.100 0.118 0.000 1.001 191 T CB 1.444 70.381 68.868 0.115 0.000 0.984 191 T HN 0.560 nan 8.240 nan 0.000 0.446 192 P HA 0.123 nan 4.420 nan 0.000 0.262 192 P C 0.209 177.639 177.300 0.216 0.000 1.455 192 P CA -0.377 62.906 63.100 0.305 0.000 1.217 192 P CB 0.396 32.281 31.700 0.308 0.000 1.625 193 R N 2.243 122.860 120.500 0.196 0.000 2.983 193 R HA 0.288 4.633 4.340 0.008 0.000 0.241 193 R C 0.801 177.141 176.300 0.067 0.000 1.202 193 R CA -0.518 55.642 56.100 0.100 0.000 1.080 193 R CB -0.066 30.272 30.300 0.064 0.000 1.019 193 R HN 0.396 nan 8.270 nan 0.000 0.527 194 R N -0.887 119.627 120.500 0.024 0.000 2.393 194 R HA 0.339 4.684 4.340 0.008 0.000 0.310 194 R C 0.527 176.810 176.300 -0.029 0.000 0.968 194 R CA 0.777 56.876 56.100 -0.002 0.000 0.867 194 R CB 0.922 31.221 30.300 -0.002 0.000 1.124 194 R HN 0.752 nan 8.270 nan 0.000 0.450 195 G N 3.227 111.996 108.800 -0.052 0.000 3.206 195 G HA2 -0.358 3.607 3.960 0.008 0.000 0.217 195 G HA3 -0.358 3.607 3.960 0.008 0.000 0.217 195 G C -0.397 174.445 174.900 -0.097 0.000 1.350 195 G CA 0.226 45.284 45.100 -0.069 0.000 0.836 195 G HN 0.745 nan 8.290 nan 0.000 0.548 196 E N 0.843 120.981 120.200 -0.104 0.000 2.604 196 E HA 0.297 4.652 4.350 0.008 0.000 0.267 196 E C -0.392 176.083 176.600 -0.209 0.000 0.970 196 E CA 0.403 56.698 56.400 -0.176 0.000 0.956 196 E CB 0.874 30.430 29.700 -0.240 0.000 0.939 196 E HN 0.594 nan 8.360 nan 0.000 0.465 197 V N 3.418 123.201 119.914 -0.218 0.000 2.531 197 V HA 0.231 4.355 4.120 0.008 0.000 0.301 197 V C -1.024 175.039 176.094 -0.051 0.000 1.034 197 V CA -0.808 61.430 62.300 -0.104 0.000 0.865 197 V CB 0.677 32.470 31.823 -0.049 0.000 0.995 197 V HN 0.559 nan 8.190 nan 0.000 0.424 198 Y N 1.959 122.424 120.300 0.274 0.000 2.354 198 Y HA 0.688 5.240 4.550 0.004 0.000 0.322 198 Y C 0.736 176.892 175.900 0.426 0.000 1.253 198 Y CA -0.299 58.014 58.100 0.354 0.000 1.272 198 Y CB 1.887 40.564 38.460 0.362 0.000 1.255 198 Y HN 0.589 nan 8.280 nan 0.000 0.500 199 T N 1.084 116.039 114.554 0.669 0.000 3.105 199 T HA 0.307 4.662 4.350 0.008 0.000 0.321 199 T C -1.652 173.358 174.700 0.517 0.000 1.135 199 T CA -0.624 61.807 62.100 0.553 0.000 1.053 199 T CB 0.387 69.502 68.868 0.411 0.000 1.133 199 T HN 0.880 nan 8.240 nan 0.000 0.463 200 c N 5.441 124.153 118.600 0.185 0.000 2.350 200 c HA 0.835 5.410 4.570 0.008 0.000 0.348 200 c C -0.243 173.712 174.090 -0.226 0.000 1.260 200 c CA -0.170 55.926 56.329 -0.387 0.000 1.966 200 c CB -0.920 41.061 42.510 -0.882 0.000 2.380 200 c HN 1.079 nan 8.230 nan 0.000 0.535 201 H N 3.980 122.748 119.070 -0.504 0.000 2.589 201 H HA 0.689 5.249 4.556 0.007 0.000 0.351 201 H C -0.965 174.132 175.328 -0.384 0.000 1.074 201 H CA -0.486 55.327 56.048 -0.392 0.000 1.203 201 H CB 1.666 31.091 29.762 -0.561 0.000 1.558 201 H HN 0.714 nan 8.280 nan 0.000 0.522 202 V N 1.752 121.196 119.914 -0.785 0.000 2.686 202 V HA 0.505 4.630 4.120 0.008 0.000 0.306 202 V C -0.709 175.072 176.094 -0.523 0.000 1.065 202 V CA -0.927 60.959 62.300 -0.689 0.000 0.894 202 V CB 1.791 33.329 31.823 -0.475 0.000 1.004 202 V HN 0.918 nan 8.190 nan 0.000 0.424 203 E N 3.173 123.115 120.200 -0.429 0.000 2.134 203 E HA 0.617 4.972 4.350 0.008 0.000 0.278 203 E C -1.296 175.251 176.600 -0.089 0.000 0.959 203 E CA -0.484 55.795 56.400 -0.202 0.000 0.783 203 E CB 1.573 31.195 29.700 -0.128 0.000 1.095 203 E HN 0.890 nan 8.360 nan 0.000 0.399 204 H N 3.594 122.564 119.070 -0.168 0.000 2.966 204 H HA 0.185 4.746 4.556 0.008 0.000 0.347 204 H C -2.215 173.072 175.328 -0.069 0.000 1.048 204 H CA -2.232 53.733 56.048 -0.138 0.000 1.295 204 H CB 1.616 31.263 29.762 -0.192 0.000 1.744 204 H HN 0.240 nan 8.280 nan 0.000 0.513 205 P HA -0.186 nan 4.420 nan 0.000 0.224 205 P C 0.792 177.872 177.300 -0.367 0.000 1.142 205 P CA 1.409 64.321 63.100 -0.313 0.000 0.778 205 P CB 0.164 31.716 31.700 -0.246 0.000 0.764 206 S N -1.076 114.241 115.700 -0.637 0.000 2.660 206 S HA 0.136 4.611 4.470 0.008 0.000 0.223 206 S C 0.670 175.215 174.600 -0.091 0.000 0.963 206 S CA -0.226 57.815 58.200 -0.266 0.000 0.932 206 S CB -1.205 61.949 63.200 -0.076 0.000 0.775 206 S HN 0.104 nan 8.310 nan 0.000 0.531 207 L N -2.587 118.579 121.223 -0.095 0.000 2.518 207 L HA 0.613 4.958 4.340 0.008 0.000 0.257 207 L C 0.559 177.408 176.870 -0.035 0.000 0.980 207 L CA -0.990 53.829 54.840 -0.035 0.000 0.837 207 L CB 0.997 43.054 42.059 -0.003 0.000 1.410 207 L HN -0.128 nan 8.230 nan 0.000 0.410 208 K N 0.458 120.848 120.400 -0.017 0.000 2.076 208 K HA 0.095 4.420 4.320 0.008 0.000 0.204 208 K C 0.312 176.914 176.600 0.003 0.000 1.051 208 K CA 1.368 57.649 56.287 -0.010 0.000 0.949 208 K CB -0.228 32.269 32.500 -0.006 0.000 0.726 208 K HN 0.776 nan 8.250 nan 0.000 0.443 209 S N 2.071 117.778 115.700 0.011 0.000 2.474 209 S HA 0.465 4.939 4.470 0.008 0.000 0.321 209 S C -2.828 171.793 174.600 0.034 0.000 1.080 209 S CA -1.678 56.539 58.200 0.028 0.000 1.106 209 S CB 1.579 64.797 63.200 0.030 0.000 0.984 209 S HN -0.084 nan 8.310 nan 0.000 0.464 210 P HA -0.009 nan 4.420 nan 0.000 0.257 210 P C -0.177 177.154 177.300 0.051 0.000 1.162 210 P CA 0.187 63.315 63.100 0.048 0.000 0.762 210 P CB 0.123 31.925 31.700 0.169 0.000 0.753 211 I N 3.551 124.115 120.570 -0.010 0.000 2.496 211 I HA 0.132 4.307 4.170 0.008 0.000 0.285 211 I C -0.391 175.726 176.117 0.001 0.000 1.080 211 I CA 0.473 61.771 61.300 -0.003 0.000 1.404 211 I CB 0.547 38.528 38.000 -0.031 0.000 1.403 211 I HN 0.236 nan 8.210 nan 0.000 0.539 212 T N 6.740 121.327 114.554 0.055 0.000 2.840 212 T HA 0.422 4.776 4.350 0.008 0.000 0.287 212 T C -0.431 174.321 174.700 0.087 0.000 0.991 212 T CA -0.440 61.714 62.100 0.090 0.000 0.964 212 T CB 1.561 70.545 68.868 0.193 0.000 0.954 212 T HN 0.295 nan 8.240 nan 0.000 0.438 213 V N 2.871 122.827 119.914 0.071 0.000 2.612 213 V HA 0.557 4.682 4.120 0.008 0.000 0.301 213 V C 0.251 176.459 176.094 0.189 0.000 1.046 213 V CA -0.725 61.637 62.300 0.104 0.000 0.946 213 V CB 1.818 33.681 31.823 0.067 0.000 1.003 213 V HN 0.866 nan 8.190 nan 0.000 0.459 214 E N 1.822 122.152 120.200 0.216 0.000 2.299 214 E HA 0.497 4.852 4.350 0.008 0.000 0.265 214 E C -2.112 174.711 176.600 0.372 0.000 0.911 214 E CA -0.769 55.799 56.400 0.281 0.000 0.789 214 E CB 2.406 32.221 29.700 0.192 0.000 1.246 214 E HN 0.645 nan 8.360 nan 0.000 0.427 215 W N 3.810 125.227 121.300 0.195 0.000 2.934 215 W HA 0.344 5.010 4.660 0.010 0.000 0.333 215 W C -1.385 175.240 176.519 0.176 0.000 1.035 215 W CA -0.596 56.854 57.345 0.176 0.000 1.256 215 W CB 0.965 30.544 29.460 0.199 0.000 1.306 215 W HN 0.324 nan 8.180 nan 0.000 0.430 216 K N 5.000 125.126 120.400 -0.457 0.000 2.338 216 K HA 0.517 4.842 4.320 0.008 0.000 0.290 216 K C 0.622 176.641 176.600 -0.967 0.000 1.069 216 K CA -0.128 55.862 56.287 -0.496 0.000 0.941 216 K CB 0.881 33.201 32.500 -0.300 0.000 1.023 216 K HN 0.457 nan 8.250 nan 0.000 0.477 217 A N 0.000 122.379 122.820 -0.735 0.000 2.254 217 A HA 0.000 4.325 4.320 0.008 0.000 0.244 217 A CA 0.000 51.633 52.037 -0.673 0.000 0.836 217 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486