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 1v58_1_A DATA FIRST_RESID 2 DATA SEQUENCE ELPAPVKAIE KQGITIIKTF DAPGGMKGYL GKYQDMGVTI YLTPDGKHAI DATA SEQUENCE SGYMYNEKGE NLSNTLIEKE IYAPAGREMW QRMEQSHWLL DGKKDAPVIV DATA SEQUENCE YVFADPFCPY CKQFWQQARP WVDSGKVQLR TLLVGVIKPE SPATAAAILA DATA SEQUENCE SKDPAKTWQQ YEASGGKLKL NVPANVSTEQ MKVLSDNEKL MDDLGANVTP DATA SEQUENCE AIYYMSKENT LQQAVGLPDQ KTLNIIMGN 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.598 176.600 -0.004 0.000 1.382 2 E CA 0.000 56.397 56.400 -0.006 0.000 0.976 2 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 3 L N 2.119 123.332 121.223 -0.016 0.000 2.436 3 L HA 0.528 4.868 4.340 -0.001 0.000 0.265 3 L C -2.209 174.629 176.870 -0.054 0.000 1.168 3 L CA -1.409 53.414 54.840 -0.029 0.000 0.815 3 L CB 0.443 42.459 42.059 -0.071 0.000 1.109 3 L HN 0.396 nan 8.230 nan 0.000 0.462 4 P HA 0.042 nan 4.420 nan 0.000 0.265 4 P C -0.131 177.110 177.300 -0.099 0.000 1.193 4 P CA 0.439 63.500 63.100 -0.066 0.000 0.765 4 P CB 0.664 32.334 31.700 -0.051 0.000 0.823 5 A N 6.455 129.227 122.820 -0.079 0.000 1.903 5 A HA -0.178 4.141 4.320 -0.001 0.000 0.219 5 A C -0.452 177.072 177.584 -0.100 0.000 1.191 5 A CA 2.068 54.055 52.037 -0.083 0.000 0.638 5 A CB -2.454 16.502 19.000 -0.074 0.000 0.823 5 A HN 0.496 nan 8.150 nan 0.000 0.451 6 P HA -0.075 nan 4.420 nan 0.000 0.218 6 P C 1.494 178.717 177.300 -0.128 0.000 1.149 6 P CA 1.238 64.272 63.100 -0.109 0.000 0.817 6 P CB -0.086 31.555 31.700 -0.098 0.000 0.785 7 V N 0.085 119.884 119.914 -0.191 0.000 2.488 7 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 7 V C 2.114 178.080 176.094 -0.213 0.000 1.046 7 V CA 1.616 63.742 62.300 -0.290 0.000 1.053 7 V CB -1.050 30.423 31.823 -0.583 0.000 0.679 7 V HN 0.151 nan 8.190 nan 0.000 0.458 8 K N 0.935 121.238 120.400 -0.162 0.000 2.097 8 K HA -0.085 4.234 4.320 -0.001 0.000 0.206 8 K C 2.302 178.852 176.600 -0.082 0.000 1.049 8 K CA 1.428 57.649 56.287 -0.110 0.000 0.933 8 K CB -0.403 32.047 32.500 -0.084 0.000 0.717 8 K HN 0.461 nan 8.250 nan 0.000 0.442 9 A N 1.522 124.293 122.820 -0.081 0.000 1.933 9 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 9 A C 2.102 179.655 177.584 -0.052 0.000 1.175 9 A CA 1.194 53.196 52.037 -0.058 0.000 0.628 9 A CB -0.520 18.447 19.000 -0.056 0.000 0.814 9 A HN 0.172 nan 8.150 nan 0.000 0.444 10 I N -0.580 119.948 120.570 -0.070 0.000 2.353 10 I HA -0.206 3.964 4.170 -0.001 0.000 0.248 10 I C 2.386 178.477 176.117 -0.043 0.000 1.119 10 I CA 1.147 62.411 61.300 -0.060 0.000 1.417 10 I CB -0.425 37.526 38.000 -0.082 0.000 1.078 10 I HN 0.413 nan 8.210 nan 0.000 0.421 11 E N 1.264 121.430 120.200 -0.056 0.000 2.085 11 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 11 E C 1.932 178.530 176.600 -0.003 0.000 0.994 11 E CA 1.146 57.528 56.400 -0.030 0.000 0.801 11 E CB -0.073 29.600 29.700 -0.046 0.000 0.743 11 E HN 0.460 nan 8.360 nan 0.000 0.453 12 K N 0.477 120.870 120.400 -0.012 0.000 2.442 12 K HA -0.090 4.230 4.320 -0.001 0.000 0.198 12 K C 1.509 178.121 176.600 0.021 0.000 1.044 12 K CA 0.561 56.849 56.287 0.002 0.000 0.948 12 K CB 0.148 32.642 32.500 -0.009 0.000 0.762 12 K HN 0.059 nan 8.250 nan 0.000 0.472 13 Q N -0.331 119.484 119.800 0.024 0.000 2.322 13 Q HA 0.071 4.411 4.340 -0.001 0.000 0.203 13 Q C 0.683 176.760 176.000 0.128 0.000 0.923 13 Q CA 0.498 56.327 55.803 0.042 0.000 0.949 13 Q CB 1.102 29.837 28.738 -0.005 0.000 1.039 13 Q HN 0.504 nan 8.270 nan 0.000 0.496 14 G N 1.056 109.935 108.800 0.133 0.000 2.131 14 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.201 14 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.201 14 G C -0.037 174.995 174.900 0.220 0.000 1.000 14 G CA -0.396 44.823 45.100 0.197 0.000 0.680 14 G HN 0.303 nan 8.290 nan 0.000 0.514 15 I N 1.211 121.862 120.570 0.136 0.000 2.412 15 I HA 0.475 4.645 4.170 -0.001 0.000 0.296 15 I C 0.079 176.225 176.117 0.047 0.000 0.987 15 I CA -0.616 60.749 61.300 0.108 0.000 1.180 15 I CB 2.049 40.090 38.000 0.069 0.000 1.340 15 I HN 0.024 nan 8.210 nan 0.000 0.455 16 T N 6.765 121.343 114.554 0.041 0.000 2.770 16 T HA 0.515 4.865 4.350 -0.001 0.000 0.283 16 T C 0.034 174.750 174.700 0.025 0.000 0.988 16 T CA -0.379 61.734 62.100 0.022 0.000 0.957 16 T CB 0.738 69.614 68.868 0.013 0.000 0.930 16 T HN 0.251 nan 8.240 nan 0.000 0.443 17 I N 3.954 124.540 120.570 0.026 0.000 2.529 17 I HA 0.195 4.364 4.170 -0.001 0.000 0.284 17 I C 1.127 177.271 176.117 0.046 0.000 1.082 17 I CA -0.109 61.220 61.300 0.049 0.000 1.406 17 I CB 0.928 38.972 38.000 0.074 0.000 1.405 17 I HN 0.687 nan 8.210 nan 0.000 0.548 18 I N 5.091 125.690 120.570 0.048 0.000 2.512 18 I HA 0.013 4.182 4.170 -0.001 0.000 0.247 18 I C 0.706 176.846 176.117 0.039 0.000 1.094 18 I CA 0.736 62.053 61.300 0.029 0.000 1.427 18 I CB 0.108 38.111 38.000 0.006 0.000 1.149 18 I HN 0.640 nan 8.210 nan 0.000 0.438 19 K N -0.931 119.507 120.400 0.063 0.000 2.617 19 K HA 0.367 4.686 4.320 -0.001 0.000 0.293 19 K C -0.989 175.651 176.600 0.068 0.000 1.034 19 K CA -0.749 55.572 56.287 0.056 0.000 0.884 19 K CB 1.847 34.368 32.500 0.035 0.000 1.541 19 K HN -0.274 nan 8.250 nan 0.000 0.409 20 T N 0.575 115.117 114.554 -0.020 0.000 2.943 20 T HA 0.772 5.122 4.350 -0.001 0.000 0.284 20 T C -1.344 173.332 174.700 -0.040 0.000 1.015 20 T CA -0.575 61.392 62.100 -0.222 0.000 1.042 20 T CB 0.240 68.885 68.868 -0.372 0.000 1.055 20 T HN 0.473 nan 8.240 nan 0.000 0.500 21 F N 0.080 119.871 119.950 -0.265 0.000 2.686 21 F HA 0.598 5.125 4.527 -0.001 0.000 0.311 21 F C -1.066 174.654 175.800 -0.133 0.000 1.128 21 F CA -1.332 56.574 58.000 -0.157 0.000 0.946 21 F CB 0.835 39.766 39.000 -0.115 0.000 1.336 21 F HN 0.273 nan 8.300 nan 0.000 0.457 22 D N 2.008 122.465 120.400 0.095 0.000 2.308 22 D HA 0.525 5.164 4.640 -0.001 0.000 0.251 22 D C -0.326 176.044 176.300 0.118 0.000 1.127 22 D CA 0.339 54.349 54.000 0.017 0.000 0.876 22 D CB 1.815 42.642 40.800 0.044 0.000 1.176 22 D HN 0.901 nan 8.370 nan 0.000 0.446 23 A N 3.281 126.112 122.820 0.019 0.000 2.387 23 A HA 0.751 5.071 4.320 -0.001 0.000 0.303 23 A C -2.543 175.080 177.584 0.065 0.000 1.145 23 A CA -1.306 50.803 52.037 0.121 0.000 0.801 23 A CB 1.050 20.154 19.000 0.172 0.000 1.342 23 A HN 0.284 nan 8.150 nan 0.000 0.440 24 P HA 0.452 nan 4.420 nan 0.000 0.276 24 P C 0.725 178.030 177.300 0.010 0.000 1.252 24 P CA 1.189 64.304 63.100 0.025 0.000 0.802 24 P CB 0.640 32.349 31.700 0.016 0.000 1.035 25 G N 0.188 108.991 108.800 0.006 0.000 2.198 25 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.260 25 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.260 25 G C 0.851 175.755 174.900 0.006 0.000 1.025 25 G CA 0.645 45.746 45.100 0.003 0.000 0.769 25 G HN 1.105 nan 8.290 nan 0.000 0.507 26 G N -1.703 107.101 108.800 0.007 0.000 2.148 26 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.254 26 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.254 26 G C 0.400 175.305 174.900 0.008 0.000 0.981 26 G CA 1.005 46.108 45.100 0.005 0.000 0.670 26 G HN 1.059 nan 8.290 nan 0.000 0.528 27 M N -0.065 119.544 119.600 0.014 0.000 2.314 27 M HA 0.443 4.923 4.480 -0.001 0.000 0.342 27 M C 0.486 176.776 176.300 -0.016 0.000 1.171 27 M CA -0.098 55.221 55.300 0.031 0.000 1.098 27 M CB 1.325 33.969 32.600 0.073 0.000 1.559 27 M HN 0.005 nan 8.290 nan 0.000 0.459 28 K N 0.918 121.290 120.400 -0.047 0.000 2.182 28 K HA 0.601 4.920 4.320 -0.001 0.000 0.262 28 K C -0.140 176.223 176.600 -0.395 0.000 0.957 28 K CA -0.512 55.641 56.287 -0.224 0.000 0.842 28 K CB 1.891 34.273 32.500 -0.197 0.000 1.099 28 K HN 0.875 nan 8.250 nan 0.000 0.438 29 G N 1.604 109.868 108.800 -0.893 0.000 2.417 29 G HA2 0.524 4.483 3.960 -0.001 0.000 0.334 29 G HA3 0.524 4.483 3.960 -0.001 0.000 0.334 29 G C -1.501 172.548 174.900 -1.418 0.000 1.150 29 G CA -0.363 43.850 45.100 -1.479 0.000 0.923 29 G HN 0.416 nan 8.290 nan 0.000 0.485 30 Y N 0.051 119.963 120.300 -0.648 0.000 2.373 30 Y HA 0.451 5.000 4.550 -0.001 0.000 0.336 30 Y C -0.266 175.673 175.900 0.064 0.000 0.979 30 Y CA -0.867 57.122 58.100 -0.184 0.000 1.080 30 Y CB 2.405 40.767 38.460 -0.163 0.000 1.190 30 Y HN 0.507 nan 8.280 nan 0.000 0.446 31 L N 3.201 124.610 121.223 0.310 0.000 2.295 31 L HA 0.968 5.308 4.340 -0.001 0.000 0.285 31 L C 0.017 176.933 176.870 0.077 0.000 1.035 31 L CA 0.301 55.236 54.840 0.159 0.000 0.806 31 L CB 0.939 43.022 42.059 0.040 0.000 1.214 31 L HN 0.760 nan 8.230 nan 0.000 0.426 32 G N 3.627 112.443 108.800 0.027 0.000 2.782 32 G HA2 0.575 4.535 3.960 -0.001 0.000 0.304 32 G HA3 0.575 4.535 3.960 -0.001 0.000 0.304 32 G C -1.680 173.228 174.900 0.013 0.000 1.315 32 G CA -0.760 44.354 45.100 0.024 0.000 0.791 32 G HN 0.487 nan 8.290 nan 0.000 0.519 33 K N -0.857 119.567 120.400 0.040 0.000 2.502 33 K HA 0.425 4.745 4.320 -0.001 0.000 0.257 33 K C -2.160 174.514 176.600 0.123 0.000 0.938 33 K CA -0.765 55.562 56.287 0.067 0.000 0.819 33 K CB 3.071 35.595 32.500 0.040 0.000 1.333 33 K HN 0.506 nan 8.250 nan 0.000 0.434 34 Y N 3.415 123.731 120.300 0.028 0.000 2.345 34 Y HA 0.146 4.696 4.550 -0.001 0.000 0.331 34 Y C 0.436 176.361 175.900 0.041 0.000 0.959 34 Y CA 0.167 58.284 58.100 0.029 0.000 1.204 34 Y CB 0.471 38.951 38.460 0.033 0.000 1.135 34 Y HN 0.846 nan 8.280 nan 0.000 0.477 35 Q N 2.078 121.627 119.800 -0.417 0.000 1.918 35 Q HA -0.347 3.992 4.340 -0.001 0.000 0.390 35 Q C -0.082 175.865 176.000 -0.088 0.000 0.761 35 Q CA 1.983 57.600 55.803 -0.310 0.000 0.885 35 Q CB -0.887 27.602 28.738 -0.416 0.000 3.219 35 Q HN 0.791 nan 8.270 nan 0.000 0.778 36 D N 0.490 120.877 120.400 -0.023 0.000 2.349 36 D HA 0.151 4.790 4.640 -0.001 0.000 0.214 36 D C 0.416 176.820 176.300 0.173 0.000 1.063 36 D CA 0.212 54.248 54.000 0.060 0.000 0.847 36 D CB 0.137 40.959 40.800 0.037 0.000 0.933 36 D HN 0.219 nan 8.370 nan 0.000 0.513 37 M N 1.045 120.760 119.600 0.192 0.000 2.233 37 M HA 0.434 4.913 4.480 -0.001 0.000 0.355 37 M C 0.203 176.638 176.300 0.225 0.000 1.191 37 M CA -0.349 55.127 55.300 0.294 0.000 1.101 37 M CB 1.550 34.329 32.600 0.298 0.000 1.592 37 M HN -0.148 nan 8.290 nan 0.000 0.461 38 G N 3.605 112.509 108.800 0.173 0.000 2.467 38 G HA2 0.528 4.487 3.960 -0.001 0.000 0.257 38 G HA3 0.528 4.487 3.960 -0.001 0.000 0.257 38 G C -0.871 174.034 174.900 0.008 0.000 1.227 38 G CA -0.396 44.679 45.100 -0.041 0.000 0.835 38 G HN 1.006 nan 8.290 nan 0.000 0.556 39 V N -0.753 119.139 119.914 -0.036 0.000 3.049 39 V HA 0.940 5.059 4.120 -0.001 0.000 0.309 39 V C -0.243 175.790 176.094 -0.102 0.000 1.148 39 V CA -0.611 61.640 62.300 -0.082 0.000 0.990 39 V CB 1.735 33.536 31.823 -0.036 0.000 1.039 39 V HN 1.117 nan 8.190 nan 0.000 0.430 40 T N 0.999 115.456 114.554 -0.163 0.000 2.861 40 T HA 0.842 5.191 4.350 -0.001 0.000 0.287 40 T C -0.677 173.887 174.700 -0.227 0.000 1.003 40 T CA -0.483 61.531 62.100 -0.145 0.000 0.977 40 T CB 1.563 70.382 68.868 -0.081 0.000 0.996 40 T HN 0.786 nan 8.240 nan 0.000 0.448 41 I N 2.293 122.677 120.570 -0.309 0.000 2.509 41 I HA 0.467 4.637 4.170 -0.001 0.000 0.293 41 I C -1.302 174.548 176.117 -0.446 0.000 1.020 41 I CA -1.260 59.902 61.300 -0.230 0.000 1.088 41 I CB 1.961 39.899 38.000 -0.103 0.000 1.267 41 I HN 0.670 nan 8.210 nan 0.000 0.430 42 Y N 5.577 125.911 120.300 0.056 0.000 2.331 42 Y HA 0.441 4.991 4.550 -0.001 0.000 0.334 42 Y C -0.381 175.551 175.900 0.053 0.000 0.960 42 Y CA -0.837 57.282 58.100 0.033 0.000 1.130 42 Y CB 1.786 40.255 38.460 0.015 0.000 1.164 42 Y HN 0.348 nan 8.280 nan 0.000 0.458 43 L N 4.689 126.027 121.223 0.191 0.000 2.319 43 L HA 0.376 4.716 4.340 -0.001 0.000 0.280 43 L C 0.626 177.572 176.870 0.127 0.000 1.099 43 L CA -0.010 54.921 54.840 0.150 0.000 0.828 43 L CB 0.519 42.686 42.059 0.180 0.000 1.150 43 L HN 0.796 nan 8.230 nan 0.000 0.442 44 T N 2.474 117.100 114.554 0.119 0.000 2.813 44 T HA 0.285 4.634 4.350 -0.001 0.000 0.297 44 T C -1.776 172.969 174.700 0.074 0.000 1.036 44 T CA -1.084 61.072 62.100 0.094 0.000 1.044 44 T CB 0.453 69.380 68.868 0.099 0.000 0.993 44 T HN 0.538 nan 8.240 nan 0.000 0.535 45 P HA -0.079 nan 4.420 nan 0.000 0.215 45 P C 1.096 178.424 177.300 0.047 0.000 1.153 45 P CA 1.442 64.565 63.100 0.038 0.000 0.853 45 P CB -0.237 31.476 31.700 0.022 0.000 0.788 46 D N -1.759 118.678 120.400 0.063 0.000 2.309 46 D HA -0.058 4.582 4.640 -0.001 0.000 0.212 46 D C 1.522 177.872 176.300 0.083 0.000 0.968 46 D CA 1.147 55.195 54.000 0.079 0.000 0.882 46 D CB -1.142 39.729 40.800 0.118 0.000 0.918 46 D HN 0.212 nan 8.370 nan 0.000 0.503 47 G N 0.295 109.146 108.800 0.085 0.000 2.189 47 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.267 47 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.267 47 G C 0.912 175.832 174.900 0.034 0.000 0.975 47 G CA 0.643 45.778 45.100 0.058 0.000 0.644 47 G HN 0.496 nan 8.290 nan 0.000 0.537 48 K N -0.123 120.309 120.400 0.053 0.000 2.373 48 K HA 0.314 4.633 4.320 -0.001 0.000 0.202 48 K C 0.178 176.545 176.600 -0.388 0.000 1.025 48 K CA 0.079 56.295 56.287 -0.119 0.000 1.115 48 K CB 0.479 32.903 32.500 -0.127 0.000 0.858 48 K HN 0.633 nan 8.250 nan 0.000 0.525 49 H N -0.687 118.384 119.070 0.002 0.000 2.980 49 H HA 0.614 5.169 4.556 -0.001 0.000 0.367 49 H C -1.269 174.064 175.328 0.008 0.000 1.206 49 H CA -0.921 55.128 56.048 0.002 0.000 1.126 49 H CB 2.068 31.835 29.762 0.009 0.000 1.838 49 H HN 0.077 nan 8.280 nan 0.000 0.552 50 A N 1.546 124.440 122.820 0.123 0.000 2.515 50 A HA 0.701 5.020 4.320 -0.001 0.000 0.298 50 A C -1.396 176.240 177.584 0.087 0.000 1.059 50 A CA -0.570 51.514 52.037 0.078 0.000 0.698 50 A CB 1.053 20.045 19.000 -0.012 0.000 1.289 50 A HN 0.575 nan 8.150 nan 0.000 0.404 51 I N 1.349 121.990 120.570 0.117 0.000 2.436 51 I HA 0.395 4.565 4.170 -0.001 0.000 0.289 51 I C 0.307 176.501 176.117 0.128 0.000 1.010 51 I CA -0.485 60.888 61.300 0.122 0.000 1.098 51 I CB 2.155 40.242 38.000 0.146 0.000 1.266 51 I HN 0.533 nan 8.210 nan 0.000 0.434 52 S N 4.527 120.265 115.700 0.064 0.000 2.422 52 S HA 0.860 5.330 4.470 -0.001 0.000 0.298 52 S C -0.054 174.562 174.600 0.027 0.000 1.118 52 S CA 0.010 58.220 58.200 0.017 0.000 1.083 52 S CB 0.496 63.680 63.200 -0.027 0.000 0.971 52 S HN 0.966 nan 8.310 nan 0.000 0.478 53 G N 3.569 112.368 108.800 -0.002 0.000 2.356 53 G HA2 0.347 4.306 3.960 -0.001 0.000 0.281 53 G HA3 0.347 4.306 3.960 -0.001 0.000 0.281 53 G C -2.312 172.477 174.900 -0.185 0.000 1.246 53 G CA -0.648 44.425 45.100 -0.045 0.000 0.889 53 G HN 0.542 nan 8.290 nan 0.000 0.486 54 Y N 0.173 120.599 120.300 0.210 0.000 2.341 54 Y HA 0.704 5.253 4.550 -0.001 0.000 0.338 54 Y C 0.605 176.590 175.900 0.141 0.000 0.965 54 Y CA -0.651 57.551 58.100 0.171 0.000 1.108 54 Y CB 2.144 40.678 38.460 0.124 0.000 1.180 54 Y HN 0.577 nan 8.280 nan 0.000 0.458 55 M N 4.084 123.759 119.600 0.124 0.000 2.209 55 M HA 0.476 4.956 4.480 -0.001 0.000 0.355 55 M C -1.924 174.358 176.300 -0.030 0.000 1.171 55 M CA -0.318 54.977 55.300 -0.007 0.000 1.069 55 M CB 0.703 33.141 32.600 -0.270 0.000 1.622 55 M HN 0.696 nan 8.290 nan 0.000 0.459 56 Y N 3.107 123.409 120.300 0.004 0.000 2.509 56 Y HA 0.446 4.995 4.550 -0.001 0.000 0.341 56 Y C 0.105 176.002 175.900 -0.005 0.000 1.038 56 Y CA -0.773 57.336 58.100 0.014 0.000 1.089 56 Y CB 1.362 39.832 38.460 0.017 0.000 1.241 56 Y HN 0.766 nan 8.280 nan 0.000 0.468 57 N N -0.453 118.334 118.700 0.146 0.000 2.671 57 N HA 0.218 4.957 4.740 -0.001 0.000 0.303 57 N C 0.285 175.845 175.510 0.084 0.000 1.277 57 N CA -0.627 52.472 53.050 0.082 0.000 0.933 57 N CB 0.433 38.947 38.487 0.046 0.000 1.190 57 N HN 0.664 nan 8.380 nan 0.000 0.600 58 E N -0.259 119.971 120.200 0.050 0.000 2.110 58 E HA -0.127 4.223 4.350 -0.001 0.000 0.193 58 E C 0.899 177.524 176.600 0.041 0.000 0.988 58 E CA 1.159 57.582 56.400 0.038 0.000 0.804 58 E CB -0.080 29.634 29.700 0.024 0.000 0.745 58 E HN 0.527 nan 8.360 nan 0.000 0.458 59 K N -0.695 119.731 120.400 0.044 0.000 2.504 59 K HA -0.013 4.307 4.320 -0.001 0.000 0.195 59 K C 1.063 177.699 176.600 0.060 0.000 1.036 59 K CA 0.550 56.862 56.287 0.042 0.000 0.984 59 K CB 0.357 32.877 32.500 0.033 0.000 0.788 59 K HN 0.275 nan 8.250 nan 0.000 0.488 60 G N 2.242 111.099 108.800 0.095 0.000 2.141 60 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.231 60 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.231 60 G C -0.220 174.800 174.900 0.199 0.000 0.984 60 G CA 0.067 45.259 45.100 0.154 0.000 0.660 60 G HN 0.446 nan 8.290 nan 0.000 0.525 61 E N 0.522 120.788 120.200 0.109 0.000 2.338 61 E HA 0.291 4.640 4.350 -0.001 0.000 0.272 61 E C 0.041 176.579 176.600 -0.104 0.000 1.029 61 E CA -0.732 55.685 56.400 0.027 0.000 0.872 61 E CB 0.292 29.993 29.700 0.002 0.000 1.015 61 E HN 0.141 nan 8.360 nan 0.000 0.417 62 N N 5.546 124.085 118.700 -0.269 0.000 2.555 62 N HA 0.029 4.768 4.740 -0.001 0.000 0.244 62 N C 0.848 176.198 175.510 -0.268 0.000 1.114 62 N CA 0.091 52.759 53.050 -0.638 0.000 0.963 62 N CB 0.274 38.419 38.487 -0.571 0.000 1.276 62 N HN 0.637 nan 8.380 nan 0.000 0.510 63 L N 1.481 122.589 121.223 -0.193 0.000 2.131 63 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 63 L C 2.080 178.931 176.870 -0.031 0.000 1.092 63 L CA 0.833 55.631 54.840 -0.070 0.000 0.759 63 L CB -0.305 41.744 42.059 -0.016 0.000 0.903 63 L HN 0.413 nan 8.230 nan 0.000 0.435 64 S N -0.165 115.544 115.700 0.015 0.000 2.355 64 S HA -0.160 4.309 4.470 -0.001 0.000 0.222 64 S C 1.688 176.315 174.600 0.045 0.000 1.031 64 S CA 1.405 59.652 58.200 0.077 0.000 0.993 64 S CB -0.433 62.860 63.200 0.156 0.000 0.859 64 S HN 0.482 nan 8.310 nan 0.000 0.453 65 N N 0.605 119.355 118.700 0.083 0.000 2.069 65 N HA -0.117 4.622 4.740 -0.001 0.000 0.191 65 N C 1.676 177.184 175.510 -0.003 0.000 1.031 65 N CA 1.682 54.774 53.050 0.070 0.000 0.852 65 N CB -0.261 38.242 38.487 0.026 0.000 1.018 65 N HN 0.317 nan 8.380 nan 0.000 0.423 66 T N 1.733 116.266 114.554 -0.036 0.000 2.665 66 T HA -0.155 4.195 4.350 -0.001 0.000 0.268 66 T C 1.906 176.555 174.700 -0.085 0.000 1.035 66 T CA 0.877 62.947 62.100 -0.051 0.000 1.151 66 T CB -0.342 68.494 68.868 -0.054 0.000 0.862 66 T HN 0.127 nan 8.240 nan 0.000 0.438 67 L N 0.780 121.929 121.223 -0.122 0.000 2.056 67 L HA 0.091 4.431 4.340 -0.001 0.000 0.207 67 L C 2.160 178.900 176.870 -0.217 0.000 1.078 67 L CA 1.469 56.187 54.840 -0.203 0.000 0.749 67 L CB -0.589 41.276 42.059 -0.324 0.000 0.901 67 L HN 0.274 nan 8.230 nan 0.000 0.433 68 I N -0.533 119.916 120.570 -0.202 0.000 2.226 68 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 68 I C 2.366 178.271 176.117 -0.354 0.000 1.100 68 I CA 1.468 62.589 61.300 -0.300 0.000 1.374 68 I CB -0.356 37.487 38.000 -0.262 0.000 1.057 68 I HN 0.363 nan 8.210 nan 0.000 0.413 69 E N 0.769 120.877 120.200 -0.154 0.000 2.047 69 E HA -0.266 4.084 4.350 -0.001 0.000 0.191 69 E C 2.156 178.724 176.600 -0.054 0.000 0.987 69 E CA 1.097 57.487 56.400 -0.017 0.000 0.799 69 E CB -0.120 29.618 29.700 0.063 0.000 0.752 69 E HN 0.365 nan 8.360 nan 0.000 0.449 70 K N 0.695 121.045 120.400 -0.084 0.000 2.057 70 K HA -0.172 4.147 4.320 -0.001 0.000 0.207 70 K C 1.751 178.294 176.600 -0.095 0.000 1.049 70 K CA 1.268 57.506 56.287 -0.082 0.000 0.931 70 K CB 0.250 32.698 32.500 -0.088 0.000 0.714 70 K HN -0.039 nan 8.250 nan 0.000 0.440 71 E N -0.275 119.843 120.200 -0.137 0.000 2.364 71 E HA 0.071 4.420 4.350 -0.001 0.000 0.196 71 E C 1.821 178.341 176.600 -0.132 0.000 0.990 71 E CA 0.425 56.746 56.400 -0.132 0.000 0.886 71 E CB 0.489 30.092 29.700 -0.161 0.000 0.866 71 E HN 0.406 nan 8.360 nan 0.000 0.493 72 I N -1.084 119.370 120.570 -0.195 0.000 3.393 72 I HA -0.042 4.127 4.170 -0.001 0.000 0.250 72 I C 2.032 178.113 176.117 -0.059 0.000 1.122 72 I CA 0.147 61.329 61.300 -0.197 0.000 1.484 72 I CB -0.252 37.509 38.000 -0.398 0.000 1.468 72 I HN -0.029 nan 8.210 nan 0.000 0.461 73 Y N 1.282 121.565 120.300 -0.029 0.000 2.200 73 Y HA -0.147 4.402 4.550 -0.001 0.000 0.290 73 Y C 2.734 178.608 175.900 -0.043 0.000 1.137 73 Y CA 0.689 58.771 58.100 -0.030 0.000 1.163 73 Y CB -0.256 38.187 38.460 -0.028 0.000 0.988 73 Y HN 0.165 nan 8.280 nan 0.000 0.518 74 A N 0.438 123.318 122.820 0.100 0.000 1.854 74 A HA -0.057 4.262 4.320 -0.001 0.000 0.214 74 A C -0.244 177.337 177.584 -0.005 0.000 1.192 74 A CA 0.960 53.009 52.037 0.019 0.000 0.611 74 A CB -1.790 17.199 19.000 -0.018 0.000 0.832 74 A HN 0.223 nan 8.150 nan 0.000 0.442 75 P HA -0.320 nan 4.420 nan 0.000 0.219 75 P C 1.757 179.057 177.300 0.000 0.000 1.159 75 P CA 2.600 65.694 63.100 -0.010 0.000 0.944 75 P CB -0.235 31.456 31.700 -0.015 0.000 0.792 76 A N -0.880 121.944 122.820 0.007 0.000 1.997 76 A HA -0.177 4.142 4.320 -0.001 0.000 0.221 76 A C 2.392 179.982 177.584 0.010 0.000 1.172 76 A CA 2.288 54.331 52.037 0.009 0.000 0.645 76 A CB -1.794 17.214 19.000 0.014 0.000 0.813 76 A HN 0.381 nan 8.150 nan 0.000 0.454 77 G N -1.391 107.414 108.800 0.009 0.000 2.777 77 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.211 77 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.211 77 G C 1.473 176.396 174.900 0.038 0.000 1.149 77 G CA 0.668 45.777 45.100 0.014 0.000 0.785 77 G HN 0.601 nan 8.290 nan 0.000 0.536 78 R N 0.696 121.213 120.500 0.028 0.000 2.103 78 R HA -0.124 4.215 4.340 -0.001 0.000 0.242 78 R C 2.210 178.576 176.300 0.110 0.000 1.142 78 R CA 1.687 57.824 56.100 0.062 0.000 0.960 78 R CB -0.272 30.046 30.300 0.029 0.000 0.858 78 R HN 0.326 nan 8.270 nan 0.000 0.439 79 E N 0.502 120.740 120.200 0.063 0.000 2.204 79 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 79 E C 1.807 178.433 176.600 0.043 0.000 0.990 79 E CA 1.259 57.690 56.400 0.051 0.000 0.821 79 E CB 0.014 29.729 29.700 0.025 0.000 0.750 79 E HN 0.496 nan 8.360 nan 0.000 0.477 80 M N -0.944 118.682 119.600 0.044 0.000 2.288 80 M HA -0.091 4.389 4.480 -0.001 0.000 0.266 80 M C 2.275 178.585 176.300 0.017 0.000 1.072 80 M CA 0.823 56.123 55.300 0.001 0.000 1.132 80 M CB -0.513 32.068 32.600 -0.032 0.000 1.386 80 M HN 0.247 nan 8.290 nan 0.000 0.432 81 W N 2.179 123.411 121.300 -0.113 0.000 2.388 81 W HA -0.190 4.469 4.660 -0.001 0.000 0.294 81 W C 1.787 178.230 176.519 -0.126 0.000 1.212 81 W CA 1.495 58.766 57.345 -0.124 0.000 1.271 81 W CB -0.180 29.261 29.460 -0.032 0.000 1.126 81 W HN 0.335 nan 8.180 nan 0.000 0.535 82 Q N 0.096 119.945 119.800 0.083 0.000 2.084 82 Q HA -0.199 4.140 4.340 -0.001 0.000 0.202 82 Q C 2.324 178.277 176.000 -0.078 0.000 0.978 82 Q CA 1.712 57.517 55.803 0.003 0.000 0.844 82 Q CB -0.392 28.384 28.738 0.063 0.000 0.898 82 Q HN 0.238 nan 8.270 nan 0.000 0.426 83 R N -0.015 120.441 120.500 -0.073 0.000 2.096 83 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 83 R C 2.238 178.452 176.300 -0.143 0.000 1.127 83 R CA 1.360 57.416 56.100 -0.074 0.000 0.968 83 R CB -0.159 30.109 30.300 -0.053 0.000 0.861 83 R HN 0.330 nan 8.270 nan 0.000 0.440 84 M N 0.048 119.446 119.600 -0.337 0.000 2.132 84 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 84 M C 2.298 178.305 176.300 -0.488 0.000 1.065 84 M CA 1.267 56.205 55.300 -0.604 0.000 1.122 84 M CB -0.216 31.607 32.600 -1.295 0.000 1.365 84 M HN 0.054 nan 8.290 nan 0.000 0.411 85 E N 1.058 120.985 120.200 -0.456 0.000 2.153 85 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 85 E C 1.483 178.244 176.600 0.268 0.000 0.988 85 E CA 1.449 57.835 56.400 -0.023 0.000 0.811 85 E CB -0.042 29.604 29.700 -0.089 0.000 0.746 85 E HN 0.615 nan 8.360 nan 0.000 0.466 86 Q N 0.134 119.993 119.800 0.099 0.000 2.444 86 Q HA 0.091 4.431 4.340 -0.001 0.000 0.206 86 Q C 0.550 176.626 176.000 0.127 0.000 0.948 86 Q CA -0.112 55.753 55.803 0.103 0.000 0.946 86 Q CB 0.542 29.310 28.738 0.050 0.000 1.027 86 Q HN -0.006 nan 8.270 nan 0.000 0.513 87 S N 0.184 115.991 115.700 0.179 0.000 2.655 87 S HA 0.177 4.647 4.470 -0.001 0.000 0.265 87 S C -0.337 174.376 174.600 0.189 0.000 1.240 87 S CA -0.631 57.691 58.200 0.204 0.000 0.986 87 S CB 0.402 63.688 63.200 0.144 0.000 0.985 87 S HN 0.241 nan 8.310 nan 0.000 0.562 88 H N 1.885 120.899 119.070 -0.093 0.000 2.982 88 H HA 0.208 4.764 4.556 -0.001 0.000 0.261 88 H C -0.225 175.006 175.328 -0.160 0.000 1.603 88 H CA -0.751 55.163 56.048 -0.222 0.000 1.398 88 H CB -0.479 29.191 29.762 -0.155 0.000 1.693 88 H HN 0.428 nan 8.280 nan 0.000 0.535 89 W N 2.548 123.850 121.300 0.003 0.000 2.436 89 W HA 0.540 5.200 4.660 -0.001 0.000 0.347 89 W C -1.176 175.315 176.519 -0.047 0.000 1.136 89 W CA -1.149 56.174 57.345 -0.037 0.000 1.286 89 W CB 0.613 30.077 29.460 0.008 0.000 1.253 89 W HN 0.101 nan 8.180 nan 0.000 0.617 90 L N 2.914 124.291 121.223 0.257 0.000 2.309 90 L HA 0.338 4.677 4.340 -0.001 0.000 0.282 90 L C -0.181 176.911 176.870 0.369 0.000 1.036 90 L CA -1.187 53.765 54.840 0.186 0.000 0.806 90 L CB 1.311 43.407 42.059 0.062 0.000 1.220 90 L HN 0.258 nan 8.230 nan 0.000 0.429 91 L N 3.151 124.583 121.223 0.348 0.000 2.305 91 L HA 0.378 4.717 4.340 -0.001 0.000 0.281 91 L C -0.572 176.445 176.870 0.244 0.000 1.085 91 L CA 0.393 55.437 54.840 0.341 0.000 0.813 91 L CB 0.945 43.209 42.059 0.342 0.000 1.157 91 L HN 0.477 nan 8.230 nan 0.000 0.436 92 D N 4.249 124.769 120.400 0.200 0.000 2.421 92 D HA 0.656 5.295 4.640 -0.001 0.000 0.254 92 D C -0.213 176.137 176.300 0.083 0.000 1.238 92 D CA 0.743 54.855 54.000 0.186 0.000 0.919 92 D CB 0.905 41.862 40.800 0.262 0.000 1.152 92 D HN 0.936 nan 8.370 nan 0.000 0.552 93 G N 2.546 111.389 108.800 0.071 0.000 2.343 93 G HA2 -0.034 3.926 3.960 -0.001 0.000 0.465 93 G HA3 -0.034 3.926 3.960 -0.001 0.000 0.465 93 G C -1.018 173.908 174.900 0.043 0.000 1.282 93 G CA -1.106 44.012 45.100 0.031 0.000 0.996 93 G HN 0.335 nan 8.290 nan 0.000 0.521 94 K N 0.498 120.915 120.400 0.028 0.000 2.350 94 K HA 0.163 4.482 4.320 -0.001 0.000 0.279 94 K C 1.315 177.940 176.600 0.040 0.000 1.027 94 K CA -0.101 56.206 56.287 0.034 0.000 0.969 94 K CB 1.306 33.821 32.500 0.024 0.000 0.954 94 K HN 0.567 nan 8.250 nan 0.000 0.474 95 K N 1.241 121.674 120.400 0.056 0.000 2.211 95 K HA -0.171 4.149 4.320 -0.001 0.000 0.204 95 K C 0.904 177.534 176.600 0.051 0.000 1.047 95 K CA 1.722 58.052 56.287 0.071 0.000 0.935 95 K CB 0.045 32.593 32.500 0.080 0.000 0.728 95 K HN 0.596 nan 8.250 nan 0.000 0.452 96 D N -0.017 120.406 120.400 0.039 0.000 2.340 96 D HA 0.060 4.700 4.640 -0.001 0.000 0.217 96 D C 0.014 176.330 176.300 0.026 0.000 1.081 96 D CA -0.315 53.705 54.000 0.033 0.000 0.842 96 D CB -0.073 40.746 40.800 0.031 0.000 0.934 96 D HN 0.007 nan 8.370 nan 0.000 0.511 97 A N 2.371 125.202 122.820 0.019 0.000 2.548 97 A HA 0.222 4.542 4.320 -0.001 0.000 0.247 97 A C -0.857 176.737 177.584 0.017 0.000 1.067 97 A CA -0.749 51.298 52.037 0.015 0.000 0.757 97 A CB 0.386 19.389 19.000 0.005 0.000 0.996 97 A HN 0.107 nan 8.150 nan 0.000 0.504 98 P HA -0.063 nan 4.420 nan 0.000 0.218 98 P C 0.262 177.585 177.300 0.039 0.000 1.149 98 P CA 0.987 64.108 63.100 0.034 0.000 0.817 98 P CB -0.029 31.692 31.700 0.035 0.000 0.785 99 V N 2.088 122.020 119.914 0.029 0.000 2.383 99 V HA 0.234 4.353 4.120 -0.001 0.000 0.275 99 V C 0.649 176.750 176.094 0.011 0.000 1.036 99 V CA -0.548 61.771 62.300 0.031 0.000 0.889 99 V CB 1.192 33.020 31.823 0.007 0.000 0.985 99 V HN -0.093 nan 8.190 nan 0.000 0.459 100 I N 5.378 125.984 120.570 0.059 0.000 2.336 100 I HA 0.514 4.683 4.170 -0.001 0.000 0.292 100 I C -0.596 175.541 176.117 0.035 0.000 0.991 100 I CA -0.599 60.672 61.300 -0.047 0.000 1.227 100 I CB 1.883 39.844 38.000 -0.066 0.000 1.366 100 I HN 0.275 nan 8.210 nan 0.000 0.466 101 V N 6.850 126.672 119.914 -0.154 0.000 2.577 101 V HA 0.370 4.490 4.120 -0.001 0.000 0.303 101 V C -0.932 175.038 176.094 -0.207 0.000 1.042 101 V CA -0.711 61.592 62.300 0.005 0.000 0.872 101 V CB 1.718 33.590 31.823 0.082 0.000 0.998 101 V HN 0.414 nan 8.190 nan 0.000 0.423 102 Y N 3.010 123.358 120.300 0.079 0.000 2.361 102 Y HA 0.735 5.284 4.550 -0.001 0.000 0.332 102 Y C 0.084 176.036 175.900 0.086 0.000 1.101 102 Y CA -0.713 57.357 58.100 -0.049 0.000 1.137 102 Y CB 2.065 40.426 38.460 -0.165 0.000 1.207 102 Y HN 0.372 nan 8.280 nan 0.000 0.463 103 V N 3.706 123.711 119.914 0.152 0.000 2.623 103 V HA 0.307 4.427 4.120 -0.001 0.000 0.304 103 V C -1.086 175.041 176.094 0.055 0.000 1.054 103 V CA -1.263 61.154 62.300 0.195 0.000 0.882 103 V CB 1.424 33.437 31.823 0.317 0.000 1.002 103 V HN 0.480 nan 8.190 nan 0.000 0.424 104 F N 3.270 123.355 119.950 0.225 0.000 2.404 104 F HA 0.766 5.293 4.527 -0.001 0.000 0.358 104 F C 0.656 176.552 175.800 0.160 0.000 1.120 104 F CA -0.061 58.037 58.000 0.164 0.000 1.144 104 F CB 1.482 40.583 39.000 0.168 0.000 1.133 104 F HN 0.634 nan 8.300 nan 0.000 0.495 105 A N 3.128 126.090 122.820 0.237 0.000 2.435 105 A HA 0.560 4.879 4.320 -0.001 0.000 0.304 105 A C -1.465 176.228 177.584 0.181 0.000 1.064 105 A CA -0.695 51.499 52.037 0.262 0.000 0.727 105 A CB 1.563 20.803 19.000 0.400 0.000 1.284 105 A HN 0.595 nan 8.150 nan 0.000 0.415 106 D N 1.258 121.811 120.400 0.256 0.000 2.252 106 D HA 0.460 5.099 4.640 -0.001 0.000 0.245 106 D C -2.033 174.451 176.300 0.307 0.000 1.009 106 D CA -1.706 52.428 54.000 0.223 0.000 0.870 106 D CB 2.457 43.390 40.800 0.221 0.000 1.251 106 D HN 0.080 nan 8.370 nan 0.000 0.460 107 P HA 0.006 nan 4.420 nan 0.000 0.222 107 P C 0.055 177.321 177.300 -0.057 0.000 1.147 107 P CA 0.892 64.066 63.100 0.123 0.000 0.790 107 P CB 0.035 31.602 31.700 -0.222 0.000 0.780 108 F N -0.754 119.338 119.950 0.236 0.000 2.732 108 F HA 0.275 4.801 4.527 -0.001 0.000 0.312 108 F C 0.324 176.198 175.800 0.124 0.000 1.240 108 F CA -0.654 57.445 58.000 0.164 0.000 1.211 108 F CB 0.177 39.245 39.000 0.113 0.000 1.331 108 F HN -0.078 nan 8.300 nan 0.000 0.537 109 C N 1.987 121.424 119.300 0.229 0.000 2.407 109 C HA 0.456 4.916 4.460 -0.001 0.000 0.328 109 C C -1.639 173.431 174.990 0.133 0.000 1.137 109 C CA -2.236 56.887 59.018 0.174 0.000 1.390 109 C CB 0.928 28.798 27.740 0.216 0.000 1.989 109 C HN 0.327 nan 8.230 nan 0.000 0.432 110 P HA -0.133 nan 4.420 nan 0.000 0.215 110 P C 1.093 178.517 177.300 0.207 0.000 1.157 110 P CA 1.805 64.932 63.100 0.045 0.000 0.874 110 P CB -0.051 31.593 31.700 -0.092 0.000 0.790 111 Y N -1.690 118.688 120.300 0.130 0.000 2.421 111 Y HA -0.187 4.362 4.550 -0.001 0.000 0.292 111 Y C 2.449 178.482 175.900 0.223 0.000 1.136 111 Y CA -0.139 58.053 58.100 0.152 0.000 1.255 111 Y CB -0.658 37.875 38.460 0.121 0.000 0.991 111 Y HN 0.030 nan 8.280 nan 0.000 0.552 112 C N 0.293 119.825 119.300 0.387 0.000 2.446 112 C HA -0.152 4.307 4.460 -0.001 0.000 0.277 112 C C 2.495 177.721 174.990 0.394 0.000 1.275 112 C CA 0.982 60.252 59.018 0.419 0.000 1.727 112 C CB -0.764 27.219 27.740 0.406 0.000 2.010 112 C HN 0.492 nan 8.230 nan 0.000 0.486 113 K N 0.621 121.170 120.400 0.249 0.000 2.057 113 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 113 K C 2.175 178.917 176.600 0.236 0.000 1.050 113 K CA 1.240 57.610 56.287 0.137 0.000 0.935 113 K CB -0.251 32.247 32.500 -0.002 0.000 0.715 113 K HN 0.611 nan 8.250 nan 0.000 0.439 114 Q N -0.125 119.833 119.800 0.265 0.000 2.119 114 Q HA -0.140 4.200 4.340 -0.001 0.000 0.201 114 Q C 1.978 178.130 176.000 0.254 0.000 0.972 114 Q CA 1.190 57.136 55.803 0.238 0.000 0.847 114 Q CB -0.155 28.727 28.738 0.240 0.000 0.903 114 Q HN 0.264 nan 8.270 nan 0.000 0.433 115 F N 0.015 120.072 119.950 0.178 0.000 2.146 115 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 115 F C 1.856 177.759 175.800 0.172 0.000 1.096 115 F CA 1.095 59.177 58.000 0.135 0.000 1.275 115 F CB -0.455 38.627 39.000 0.137 0.000 1.008 115 F HN 0.128 nan 8.300 nan 0.000 0.480 116 W N 1.606 122.835 121.300 -0.118 0.000 2.338 116 W HA -0.232 4.427 4.660 -0.002 0.000 0.304 116 W C 2.340 178.737 176.519 -0.203 0.000 1.212 116 W CA 2.146 59.363 57.345 -0.212 0.000 1.264 116 W CB -0.346 29.064 29.460 -0.082 0.000 1.142 116 W HN 0.025 nan 8.180 nan 0.000 0.512 117 Q N 0.093 120.018 119.800 0.209 0.000 2.084 117 Q HA -0.240 4.099 4.340 -0.001 0.000 0.202 117 Q C 2.123 178.065 176.000 -0.096 0.000 0.978 117 Q CA 1.993 57.849 55.803 0.090 0.000 0.844 117 Q CB -0.941 27.904 28.738 0.178 0.000 0.898 117 Q HN 0.576 nan 8.270 nan 0.000 0.426 118 Q N 0.041 119.796 119.800 -0.075 0.000 2.135 118 Q HA -0.098 4.241 4.340 -0.001 0.000 0.204 118 Q C 1.864 177.838 176.000 -0.042 0.000 0.981 118 Q CA 1.390 57.173 55.803 -0.033 0.000 0.856 118 Q CB -0.160 28.591 28.738 0.021 0.000 0.902 118 Q HN 0.349 nan 8.270 nan 0.000 0.425 119 A N 0.658 123.291 122.820 -0.313 0.000 2.167 119 A HA -0.084 4.235 4.320 -0.001 0.000 0.214 119 A C 1.728 179.221 177.584 -0.152 0.000 1.151 119 A CA 0.280 52.164 52.037 -0.255 0.000 0.735 119 A CB -0.098 18.517 19.000 -0.642 0.000 0.802 119 A HN 0.100 nan 8.150 nan 0.000 0.467 120 R N 0.274 120.583 120.500 -0.318 0.000 2.133 120 R HA -0.174 4.165 4.340 -0.001 0.000 0.245 120 R C -0.547 175.636 176.300 -0.196 0.000 1.137 120 R CA 2.119 58.019 56.100 -0.333 0.000 0.947 120 R CB -2.384 27.717 30.300 -0.331 0.000 0.865 120 R HN 0.376 nan 8.270 nan 0.000 0.437 121 P HA -0.187 nan 4.420 nan 0.000 0.215 121 P C 1.343 178.460 177.300 -0.303 0.000 1.157 121 P CA 1.253 64.144 63.100 -0.347 0.000 0.874 121 P CB -0.283 31.030 31.700 -0.645 0.000 0.790 122 W N -1.170 120.040 121.300 -0.150 0.000 2.453 122 W HA -0.023 4.637 4.660 -0.001 0.000 0.289 122 W C 2.011 178.451 176.519 -0.132 0.000 1.215 122 W CA 0.571 57.841 57.345 -0.126 0.000 1.297 122 W CB -1.017 28.369 29.460 -0.122 0.000 1.113 122 W HN -0.200 nan 8.180 nan 0.000 0.551 123 V N 0.725 120.674 119.914 0.058 0.000 2.307 123 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 123 V C 1.822 177.885 176.094 -0.051 0.000 1.045 123 V CA 1.988 64.266 62.300 -0.038 0.000 1.024 123 V CB -0.831 30.901 31.823 -0.153 0.000 0.651 123 V HN -0.039 nan 8.190 nan 0.000 0.449 124 D N 0.465 120.812 120.400 -0.088 0.000 2.264 124 D HA -0.097 4.543 4.640 -0.001 0.000 0.208 124 D C 2.302 178.566 176.300 -0.061 0.000 0.966 124 D CA 1.598 55.551 54.000 -0.079 0.000 0.864 124 D CB -0.135 40.604 40.800 -0.103 0.000 0.933 124 D HN 0.614 nan 8.370 nan 0.000 0.499 125 S N -0.835 114.826 115.700 -0.065 0.000 2.562 125 S HA 0.200 4.669 4.470 -0.001 0.000 0.221 125 S C 1.769 176.357 174.600 -0.019 0.000 0.975 125 S CA 0.703 58.870 58.200 -0.056 0.000 0.918 125 S CB 0.242 63.390 63.200 -0.088 0.000 0.772 125 S HN 0.282 nan 8.310 nan 0.000 0.531 126 G N 1.691 110.489 108.800 -0.003 0.000 2.143 126 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.249 126 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.249 126 G C 0.647 175.564 174.900 0.027 0.000 0.981 126 G CA 0.556 45.662 45.100 0.010 0.000 0.665 126 G HN 0.593 nan 8.290 nan 0.000 0.528 127 K N -0.529 119.903 120.400 0.052 0.000 2.137 127 K HA 0.375 4.694 4.320 -0.001 0.000 0.202 127 K C 0.682 177.323 176.600 0.069 0.000 1.052 127 K CA 1.242 57.577 56.287 0.080 0.000 0.961 127 K CB 0.178 32.770 32.500 0.153 0.000 0.741 127 K HN 0.289 nan 8.250 nan 0.000 0.452 128 V N 2.429 122.385 119.914 0.070 0.000 2.680 128 V HA 0.212 4.331 4.120 -0.001 0.000 0.309 128 V C -1.107 174.978 176.094 -0.016 0.000 1.052 128 V CA -0.892 61.418 62.300 0.016 0.000 0.908 128 V CB 1.671 33.493 31.823 -0.001 0.000 1.001 128 V HN 0.327 nan 8.190 nan 0.000 0.431 129 Q N 3.449 123.217 119.800 -0.053 0.000 2.340 129 Q HA 0.762 5.101 4.340 -0.001 0.000 0.268 129 Q C -1.460 174.465 176.000 -0.126 0.000 1.031 129 Q CA -0.859 54.899 55.803 -0.074 0.000 0.804 129 Q CB 2.548 31.235 28.738 -0.084 0.000 1.286 129 Q HN 0.507 nan 8.270 nan 0.000 0.448 130 L N 2.873 124.051 121.223 -0.075 0.000 2.275 130 L HA 0.442 4.782 4.340 -0.001 0.000 0.288 130 L C -0.826 176.003 176.870 -0.069 0.000 1.046 130 L CA -0.243 54.566 54.840 -0.051 0.000 0.805 130 L CB 1.104 43.194 42.059 0.053 0.000 1.193 130 L HN 0.654 nan 8.230 nan 0.000 0.426 131 R N 3.485 123.836 120.500 -0.248 0.000 2.275 131 R HA 0.440 4.779 4.340 -0.001 0.000 0.326 131 R C -0.739 175.550 176.300 -0.019 0.000 0.973 131 R CA -0.519 55.429 56.100 -0.253 0.000 0.854 131 R CB 1.070 30.743 30.300 -1.044 0.000 1.156 131 R HN 0.564 nan 8.270 nan 0.000 0.487 132 T N 4.533 119.153 114.554 0.110 0.000 2.767 132 T HA 0.323 4.672 4.350 -0.001 0.000 0.288 132 T C 0.125 174.787 174.700 -0.064 0.000 0.963 132 T CA -0.422 61.685 62.100 0.012 0.000 1.019 132 T CB 0.733 69.549 68.868 -0.087 0.000 0.923 132 T HN 0.275 nan 8.240 nan 0.000 0.468 133 L N 4.689 125.805 121.223 -0.179 0.000 2.283 133 L HA 0.426 4.765 4.340 -0.001 0.000 0.281 133 L C -0.024 176.752 176.870 -0.158 0.000 1.033 133 L CA -0.662 54.055 54.840 -0.205 0.000 0.848 133 L CB 0.587 42.339 42.059 -0.511 0.000 1.226 133 L HN 0.417 nan 8.230 nan 0.000 0.429 134 L N 4.317 125.427 121.223 -0.187 0.000 2.426 134 L HA 0.413 4.752 4.340 -0.001 0.000 0.271 134 L C 0.144 176.995 176.870 -0.032 0.000 1.169 134 L CA -0.290 54.431 54.840 -0.199 0.000 0.836 134 L CB 1.101 42.974 42.059 -0.312 0.000 1.112 134 L HN 0.401 nan 8.230 nan 0.000 0.465 135 V N -0.853 119.072 119.914 0.018 0.000 3.078 135 V HA 0.899 5.019 4.120 -0.001 0.000 0.311 135 V C -0.156 175.975 176.094 0.063 0.000 1.138 135 V CA -0.589 61.754 62.300 0.070 0.000 1.007 135 V CB 1.840 33.745 31.823 0.137 0.000 1.045 135 V HN 0.753 nan 8.190 nan 0.000 0.432 136 G N 0.423 109.261 108.800 0.064 0.000 3.378 136 G HA2 0.585 4.544 3.960 -0.001 0.000 0.332 136 G HA3 0.585 4.544 3.960 -0.001 0.000 0.332 136 G C -0.015 174.930 174.900 0.076 0.000 1.490 136 G CA 0.208 45.357 45.100 0.081 0.000 1.068 136 G HN 1.825 nan 8.290 nan 0.000 0.492 137 V N -0.204 119.765 119.914 0.091 0.000 3.426 137 V HA 0.373 4.492 4.120 -0.001 0.000 0.279 137 V C 1.684 177.819 176.094 0.068 0.000 1.544 137 V CA 0.315 62.655 62.300 0.068 0.000 1.017 137 V CB -0.654 31.204 31.823 0.058 0.000 0.821 137 V HN 0.457 nan 8.190 nan 0.000 0.432 138 I N 0.145 120.776 120.570 0.101 0.000 2.270 138 I HA 0.164 4.334 4.170 -0.001 0.000 0.239 138 I C 1.155 177.294 176.117 0.036 0.000 1.080 138 I CA 1.030 62.382 61.300 0.086 0.000 1.383 138 I CB 0.041 38.125 38.000 0.140 0.000 1.097 138 I HN 0.184 nan 8.210 nan 0.000 0.420 139 K N 0.365 120.777 120.400 0.021 0.000 2.238 139 K HA 0.336 4.656 4.320 -0.001 0.000 0.239 139 K C -1.935 174.614 176.600 -0.085 0.000 0.987 139 K CA -1.959 54.263 56.287 -0.109 0.000 0.857 139 K CB 0.576 32.845 32.500 -0.385 0.000 1.154 139 K HN -0.315 nan 8.250 nan 0.000 0.439 140 P HA -0.159 nan 4.420 nan 0.000 0.216 140 P C 0.745 178.019 177.300 -0.043 0.000 1.150 140 P CA 1.337 64.398 63.100 -0.065 0.000 0.837 140 P CB 0.435 32.091 31.700 -0.074 0.000 0.786 141 E N -1.298 118.847 120.200 -0.091 0.000 2.479 141 E HA 0.038 4.388 4.350 -0.001 0.000 0.193 141 E C 1.725 178.442 176.600 0.196 0.000 1.049 141 E CA 0.286 56.698 56.400 0.020 0.000 0.870 141 E CB -0.738 28.958 29.700 -0.007 0.000 0.944 141 E HN -0.033 nan 8.360 nan 0.000 0.492 142 S N 1.267 117.082 115.700 0.192 0.000 2.365 142 S HA -0.111 4.358 4.470 -0.001 0.000 0.225 142 S C -0.921 173.788 174.600 0.181 0.000 1.039 142 S CA 1.585 59.984 58.200 0.333 0.000 1.033 142 S CB -0.907 62.451 63.200 0.264 0.000 0.887 142 S HN 0.354 nan 8.310 nan 0.000 0.447 143 P HA -0.044 nan 4.420 nan 0.000 0.214 143 P C 1.515 178.846 177.300 0.052 0.000 1.163 143 P CA 1.522 64.658 63.100 0.060 0.000 0.883 143 P CB -0.145 31.579 31.700 0.039 0.000 0.788 144 A N -1.077 121.781 122.820 0.064 0.000 1.933 144 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 144 A C 2.238 179.855 177.584 0.055 0.000 1.175 144 A CA 2.446 54.515 52.037 0.053 0.000 0.628 144 A CB -1.911 17.124 19.000 0.059 0.000 0.814 144 A HN 0.166 nan 8.150 nan 0.000 0.444 145 T N 0.095 114.707 114.554 0.097 0.000 2.777 145 T HA 0.053 4.402 4.350 -0.001 0.000 0.266 145 T C 2.233 176.901 174.700 -0.053 0.000 1.040 145 T CA 1.399 63.525 62.100 0.043 0.000 1.141 145 T CB -0.391 68.539 68.868 0.103 0.000 0.868 145 T HN 0.585 nan 8.240 nan 0.000 0.444 146 A N 1.460 124.262 122.820 -0.029 0.000 1.902 146 A HA 0.178 4.497 4.320 -0.001 0.000 0.217 146 A C 2.619 180.163 177.584 -0.068 0.000 1.181 146 A CA 1.756 53.746 52.037 -0.078 0.000 0.623 146 A CB -1.033 17.934 19.000 -0.055 0.000 0.818 146 A HN 0.496 nan 8.150 nan 0.000 0.443 147 A N -0.182 122.619 122.820 -0.032 0.000 1.930 147 A HA 0.197 4.516 4.320 -0.001 0.000 0.217 147 A C 2.468 180.037 177.584 -0.024 0.000 1.175 147 A CA 1.903 53.924 52.037 -0.026 0.000 0.627 147 A CB -0.911 18.082 19.000 -0.010 0.000 0.815 147 A HN 1.022 nan 8.150 nan 0.000 0.443 148 A N -0.003 122.805 122.820 -0.020 0.000 1.933 148 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 148 A C 2.101 179.672 177.584 -0.022 0.000 1.175 148 A CA 1.510 53.539 52.037 -0.014 0.000 0.628 148 A CB -0.569 18.428 19.000 -0.005 0.000 0.814 148 A HN 0.501 nan 8.150 nan 0.000 0.444 149 I N -0.443 120.098 120.570 -0.047 0.000 2.252 149 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 149 I C 2.250 178.358 176.117 -0.014 0.000 1.102 149 I CA 1.080 62.363 61.300 -0.029 0.000 1.385 149 I CB -0.291 37.686 38.000 -0.039 0.000 1.064 149 I HN 0.273 nan 8.210 nan 0.000 0.414 150 L N 0.433 121.634 121.223 -0.036 0.000 2.191 150 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 150 L C 2.527 179.388 176.870 -0.015 0.000 1.103 150 L CA 0.973 55.795 54.840 -0.031 0.000 0.769 150 L CB -0.533 41.502 42.059 -0.041 0.000 0.908 150 L HN 0.236 nan 8.230 nan 0.000 0.438 151 A N -0.566 122.247 122.820 -0.011 0.000 2.218 151 A HA 0.041 4.360 4.320 -0.001 0.000 0.209 151 A C 1.390 178.975 177.584 0.002 0.000 1.168 151 A CA 0.395 52.430 52.037 -0.005 0.000 0.804 151 A CB -0.301 18.697 19.000 -0.003 0.000 0.834 151 A HN 0.425 nan 8.150 nan 0.000 0.482 152 S N -0.788 114.916 115.700 0.006 0.000 2.600 152 S HA 0.250 4.719 4.470 -0.001 0.000 0.265 152 S C 0.848 175.456 174.600 0.013 0.000 1.325 152 S CA 0.075 58.283 58.200 0.014 0.000 1.002 152 S CB 1.057 64.271 63.200 0.024 0.000 0.921 152 S HN 0.193 nan 8.310 nan 0.000 0.554 153 K N 0.463 120.871 120.400 0.014 0.000 2.074 153 K HA -0.066 4.253 4.320 -0.001 0.000 0.209 153 K C 0.266 176.874 176.600 0.014 0.000 1.048 153 K CA 1.910 58.204 56.287 0.012 0.000 0.926 153 K CB -0.169 32.339 32.500 0.013 0.000 0.713 153 K HN 0.769 nan 8.250 nan 0.000 0.444 154 D N -1.535 118.879 120.400 0.024 0.000 2.400 154 D HA 0.207 4.847 4.640 -0.001 0.000 0.272 154 D C -2.280 174.049 176.300 0.050 0.000 1.220 154 D CA -2.329 51.690 54.000 0.032 0.000 0.897 154 D CB 1.158 41.980 40.800 0.037 0.000 1.134 154 D HN -0.158 nan 8.370 nan 0.000 0.507 155 P HA -0.180 nan 4.420 nan 0.000 0.216 155 P C 1.191 178.563 177.300 0.120 0.000 1.157 155 P CA 1.784 64.919 63.100 0.058 0.000 0.880 155 P CB 0.344 32.054 31.700 0.017 0.000 0.791 156 A N -0.289 122.601 122.820 0.116 0.000 1.877 156 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 156 A C 2.301 180.017 177.584 0.219 0.000 1.186 156 A CA 2.080 54.230 52.037 0.188 0.000 0.620 156 A CB -1.254 17.837 19.000 0.152 0.000 0.822 156 A HN 0.138 nan 8.150 nan 0.000 0.443 157 K N -1.039 119.449 120.400 0.147 0.000 2.057 157 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 157 K C 2.016 178.685 176.600 0.114 0.000 1.050 157 K CA 1.779 58.141 56.287 0.125 0.000 0.935 157 K CB -0.322 32.228 32.500 0.084 0.000 0.715 157 K HN 0.441 nan 8.250 nan 0.000 0.439 158 T N 0.674 115.298 114.554 0.117 0.000 2.746 158 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 158 T C 1.190 175.977 174.700 0.146 0.000 1.039 158 T CA 1.317 63.480 62.100 0.106 0.000 1.142 158 T CB -0.340 68.584 68.868 0.093 0.000 0.866 158 T HN 0.496 nan 8.240 nan 0.000 0.444 159 W N 1.761 123.063 121.300 0.002 0.000 2.358 159 W HA -0.175 4.485 4.660 -0.000 0.000 0.303 159 W C 2.016 178.511 176.519 -0.039 0.000 1.208 159 W CA 1.086 58.426 57.345 -0.008 0.000 1.274 159 W CB -0.206 29.265 29.460 0.019 0.000 1.138 159 W HN 0.370 nan 8.180 nan 0.000 0.515 160 Q N 0.247 120.024 119.800 -0.039 0.000 2.050 160 Q HA -0.280 4.059 4.340 -0.001 0.000 0.202 160 Q C 2.362 178.100 176.000 -0.435 0.000 0.980 160 Q CA 2.152 57.852 55.803 -0.171 0.000 0.840 160 Q CB -0.538 28.336 28.738 0.227 0.000 0.898 160 Q HN 0.459 nan 8.270 nan 0.000 0.424 161 Q N -0.672 119.009 119.800 -0.199 0.000 2.124 161 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 161 Q C 1.764 177.576 176.000 -0.313 0.000 0.977 161 Q CA 1.367 57.049 55.803 -0.202 0.000 0.850 161 Q CB -0.209 28.488 28.738 -0.069 0.000 0.901 161 Q HN 0.408 nan 8.270 nan 0.000 0.429 162 Y N 1.774 121.810 120.300 -0.440 0.000 2.145 162 Y HA -0.227 4.323 4.550 -0.001 0.000 0.286 162 Y C 2.156 177.635 175.900 -0.702 0.000 1.145 162 Y CA 1.498 59.311 58.100 -0.478 0.000 1.148 162 Y CB 0.199 38.416 38.460 -0.406 0.000 0.981 162 Y HN 0.016 nan 8.280 nan 0.000 0.507 163 E N 0.083 119.686 120.200 -0.996 0.000 2.106 163 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 163 E C 2.375 178.335 176.600 -1.066 0.000 0.984 163 E CA 1.052 56.738 56.400 -1.190 0.000 0.806 163 E CB -0.653 27.960 29.700 -1.812 0.000 0.750 163 E HN 0.564 nan 8.360 nan 0.000 0.458 164 A N 1.469 123.557 122.820 -1.220 0.000 1.972 164 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 164 A C 2.286 179.643 177.584 -0.378 0.000 1.169 164 A CA 1.891 53.489 52.037 -0.731 0.000 0.635 164 A CB -0.402 18.304 19.000 -0.489 0.000 0.810 164 A HN 0.290 nan 8.150 nan 0.000 0.446 165 S N -1.720 113.728 115.700 -0.419 0.000 2.593 165 S HA 0.370 4.840 4.470 -0.001 0.000 0.217 165 S C 1.335 175.732 174.600 -0.337 0.000 0.966 165 S CA 0.980 58.992 58.200 -0.313 0.000 0.914 165 S CB -0.459 62.561 63.200 -0.300 0.000 0.776 165 S HN 1.912 nan 8.310 nan 0.000 0.523 166 G N 0.707 109.266 108.800 -0.401 0.000 2.179 166 G HA2 0.051 4.010 3.960 -0.001 0.000 0.257 166 G HA3 0.051 4.010 3.960 -0.001 0.000 0.257 166 G C 1.040 175.664 174.900 -0.459 0.000 1.010 166 G CA 0.287 45.185 45.100 -0.336 0.000 0.736 166 G HN 1.882 nan 8.290 nan 0.000 0.513 167 G N -1.169 107.136 108.800 -0.824 0.000 2.157 167 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 167 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 167 G C 0.902 175.411 174.900 -0.652 0.000 0.979 167 G CA 1.263 45.643 45.100 -1.199 0.000 0.650 167 G HN 0.927 nan 8.290 nan 0.000 0.529 168 K N -0.819 119.323 120.400 -0.429 0.000 2.400 168 K HA 0.273 4.592 4.320 -0.001 0.000 0.194 168 K C 1.193 177.696 176.600 -0.162 0.000 1.033 168 K CA -0.146 56.011 56.287 -0.217 0.000 1.021 168 K CB 0.287 32.694 32.500 -0.155 0.000 0.808 168 K HN 0.375 nan 8.250 nan 0.000 0.505 169 L N 2.785 123.876 121.223 -0.219 0.000 2.559 169 L HA -0.051 4.288 4.340 -0.001 0.000 0.274 169 L C -0.370 176.514 176.870 0.023 0.000 1.205 169 L CA 0.707 55.499 54.840 -0.080 0.000 0.907 169 L CB 0.129 42.161 42.059 -0.045 0.000 1.153 169 L HN -0.071 nan 8.230 nan 0.000 0.490 170 K N 5.837 126.250 120.400 0.022 0.000 2.270 170 K HA 0.512 4.831 4.320 -0.001 0.000 0.276 170 K C -0.833 175.804 176.600 0.061 0.000 1.023 170 K CA -0.302 56.013 56.287 0.045 0.000 0.955 170 K CB 0.752 33.267 32.500 0.026 0.000 0.975 170 K HN 0.559 nan 8.250 nan 0.000 0.471 171 L N 1.220 122.484 121.223 0.069 0.000 2.327 171 L HA 0.348 4.688 4.340 -0.001 0.000 0.258 171 L C -0.168 176.728 176.870 0.043 0.000 1.024 171 L CA -1.092 53.782 54.840 0.057 0.000 0.825 171 L CB 1.645 43.740 42.059 0.059 0.000 1.386 171 L HN 0.588 nan 8.230 nan 0.000 0.417 172 N N 1.148 119.868 118.700 0.032 0.000 2.500 172 N HA 0.238 4.978 4.740 -0.001 0.000 0.236 172 N C -1.383 174.142 175.510 0.025 0.000 1.022 172 N CA -0.228 52.838 53.050 0.027 0.000 0.935 172 N CB 1.273 39.773 38.487 0.021 0.000 1.147 172 N HN 0.284 nan 8.380 nan 0.000 0.512 173 V N 5.799 125.732 119.914 0.030 0.000 2.368 173 V HA 0.284 4.404 4.120 -0.001 0.000 0.266 173 V C -1.702 174.405 176.094 0.023 0.000 1.045 173 V CA -1.347 60.971 62.300 0.029 0.000 0.899 173 V CB 0.764 32.613 31.823 0.043 0.000 1.006 173 V HN 0.597 nan 8.190 nan 0.000 0.470 174 P HA 0.115 nan 4.420 nan 0.000 0.271 174 P C 0.881 178.189 177.300 0.013 0.000 1.238 174 P CA -0.047 63.061 63.100 0.013 0.000 0.794 174 P CB 0.649 32.354 31.700 0.008 0.000 0.959 175 A N 0.930 123.756 122.820 0.010 0.000 2.019 175 A HA -0.089 4.230 4.320 -0.001 0.000 0.219 175 A C 0.835 178.424 177.584 0.008 0.000 1.164 175 A CA 1.428 53.471 52.037 0.009 0.000 0.644 175 A CB -0.855 18.149 19.000 0.007 0.000 0.805 175 A HN 0.787 nan 8.150 nan 0.000 0.449 176 N N -2.554 116.151 118.700 0.007 0.000 3.046 176 N HA 0.254 4.993 4.740 -0.001 0.000 0.243 176 N C -1.532 173.980 175.510 0.004 0.000 1.452 176 N CA -0.538 52.515 53.050 0.006 0.000 0.882 176 N CB 1.037 39.526 38.487 0.003 0.000 1.425 176 N HN -0.135 nan 8.380 nan 0.000 0.517 177 V N 1.502 121.417 119.914 0.002 0.000 2.488 177 V HA 0.215 4.334 4.120 -0.001 0.000 0.277 177 V C 1.213 177.303 176.094 -0.006 0.000 1.046 177 V CA -0.473 61.826 62.300 -0.002 0.000 0.986 177 V CB 0.556 32.379 31.823 -0.002 0.000 0.989 177 V HN 0.818 nan 8.190 nan 0.000 0.475 178 S N 3.208 118.903 115.700 -0.009 0.000 2.589 178 S HA 0.046 4.515 4.470 -0.001 0.000 0.265 178 S C 1.549 176.140 174.600 -0.016 0.000 1.342 178 S CA 0.194 58.387 58.200 -0.011 0.000 1.005 178 S CB 1.081 64.275 63.200 -0.011 0.000 0.909 178 S HN 0.995 nan 8.310 nan 0.000 0.555 179 T N -1.361 113.182 114.554 -0.017 0.000 2.788 179 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 179 T C 1.521 176.202 174.700 -0.032 0.000 1.044 179 T CA 1.422 63.508 62.100 -0.022 0.000 1.139 179 T CB -0.645 68.211 68.868 -0.019 0.000 0.867 179 T HN 0.740 nan 8.240 nan 0.000 0.454 180 E N 1.655 121.837 120.200 -0.031 0.000 2.072 180 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 180 E C 2.375 178.940 176.600 -0.057 0.000 0.985 180 E CA 1.381 57.755 56.400 -0.044 0.000 0.801 180 E CB -0.516 29.169 29.700 -0.025 0.000 0.750 180 E HN 0.703 nan 8.360 nan 0.000 0.452 181 Q N -0.722 119.054 119.800 -0.040 0.000 2.084 181 Q HA -0.132 4.207 4.340 -0.001 0.000 0.202 181 Q C 2.098 178.070 176.000 -0.047 0.000 0.978 181 Q CA 1.810 57.588 55.803 -0.041 0.000 0.844 181 Q CB -0.224 28.498 28.738 -0.027 0.000 0.898 181 Q HN 0.294 nan 8.270 nan 0.000 0.426 182 M N 0.953 120.530 119.600 -0.038 0.000 2.159 182 M HA -0.171 4.308 4.480 -0.001 0.000 0.263 182 M C 1.891 178.162 176.300 -0.047 0.000 1.063 182 M CA 1.661 56.941 55.300 -0.034 0.000 1.110 182 M CB -0.051 32.534 32.600 -0.025 0.000 1.374 182 M HN -0.033 nan 8.290 nan 0.000 0.411 183 K N -0.871 119.490 120.400 -0.066 0.000 2.057 183 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 183 K C 1.625 178.155 176.600 -0.117 0.000 1.050 183 K CA 1.646 57.880 56.287 -0.087 0.000 0.935 183 K CB -0.192 32.246 32.500 -0.103 0.000 0.715 183 K HN 0.263 nan 8.250 nan 0.000 0.439 184 V N 1.922 121.747 119.914 -0.147 0.000 2.295 184 V HA -0.270 3.850 4.120 -0.001 0.000 0.246 184 V C 2.367 178.414 176.094 -0.078 0.000 1.049 184 V CA 1.739 63.940 62.300 -0.166 0.000 1.024 184 V CB -0.378 31.357 31.823 -0.148 0.000 0.648 184 V HN 0.331 nan 8.190 nan 0.000 0.447 185 L N -0.341 120.851 121.223 -0.052 0.000 2.017 185 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 185 L C 2.616 179.483 176.870 -0.004 0.000 1.073 185 L CA 1.786 56.615 54.840 -0.019 0.000 0.745 185 L CB -0.686 41.364 42.059 -0.015 0.000 0.894 185 L HN 0.297 nan 8.230 nan 0.000 0.432 186 S N -0.462 115.226 115.700 -0.020 0.000 2.368 186 S HA -0.164 4.306 4.470 -0.001 0.000 0.224 186 S C 1.526 176.118 174.600 -0.013 0.000 1.029 186 S CA 1.262 59.453 58.200 -0.015 0.000 0.988 186 S CB -0.261 62.925 63.200 -0.023 0.000 0.838 186 S HN 0.419 nan 8.310 nan 0.000 0.462 187 D N 1.659 122.042 120.400 -0.028 0.000 2.117 187 D HA -0.038 4.602 4.640 -0.001 0.000 0.197 187 D C 1.781 178.095 176.300 0.024 0.000 0.987 187 D CA 0.845 54.832 54.000 -0.021 0.000 0.829 187 D CB -0.547 40.219 40.800 -0.057 0.000 0.961 187 D HN 0.202 nan 8.370 nan 0.000 0.460 188 N N 0.579 119.310 118.700 0.051 0.000 2.120 188 N HA -0.154 4.586 4.740 -0.001 0.000 0.188 188 N C 1.671 177.286 175.510 0.175 0.000 1.024 188 N CA 0.804 53.955 53.050 0.167 0.000 0.852 188 N CB -0.260 38.321 38.487 0.155 0.000 1.003 188 N HN 0.164 nan 8.380 nan 0.000 0.424 189 E N 1.243 121.490 120.200 0.079 0.000 2.106 189 E HA -0.144 4.205 4.350 -0.001 0.000 0.192 189 E C 1.722 178.303 176.600 -0.033 0.000 0.984 189 E CA 1.150 57.564 56.400 0.024 0.000 0.806 189 E CB -0.108 29.603 29.700 0.018 0.000 0.750 189 E HN 0.123 nan 8.360 nan 0.000 0.458 190 K N 0.067 120.455 120.400 -0.019 0.000 2.057 190 K HA -0.089 4.230 4.320 -0.001 0.000 0.206 190 K C 2.025 178.585 176.600 -0.066 0.000 1.050 190 K CA 1.243 57.507 56.287 -0.039 0.000 0.935 190 K CB -0.770 31.715 32.500 -0.026 0.000 0.715 190 K HN 0.260 nan 8.250 nan 0.000 0.439 191 L N 0.779 121.976 121.223 -0.042 0.000 2.046 191 L HA -0.036 4.303 4.340 -0.001 0.000 0.208 191 L C 2.300 179.018 176.870 -0.252 0.000 1.077 191 L CA 2.027 56.828 54.840 -0.066 0.000 0.747 191 L CB -0.629 41.469 42.059 0.065 0.000 0.896 191 L HN 0.466 nan 8.230 nan 0.000 0.432 192 M N -0.904 118.437 119.600 -0.432 0.000 2.080 192 M HA -0.241 4.239 4.480 -0.001 0.000 0.260 192 M C 1.960 178.019 176.300 -0.400 0.000 1.068 192 M CA 2.402 57.190 55.300 -0.854 0.000 1.109 192 M CB -0.381 31.756 32.600 -0.771 0.000 1.342 192 M HN 0.376 nan 8.290 nan 0.000 0.405 193 D N 0.374 120.639 120.400 -0.226 0.000 2.144 193 D HA -0.191 4.448 4.640 -0.001 0.000 0.199 193 D C 1.403 177.634 176.300 -0.115 0.000 0.984 193 D CA 1.526 55.447 54.000 -0.131 0.000 0.834 193 D CB -0.270 40.480 40.800 -0.084 0.000 0.955 193 D HN 0.406 nan 8.370 nan 0.000 0.465 194 D N -0.344 119.980 120.400 -0.126 0.000 2.178 194 D HA -0.088 4.552 4.640 -0.001 0.000 0.201 194 D C 2.033 178.268 176.300 -0.109 0.000 0.980 194 D CA 0.375 54.316 54.000 -0.099 0.000 0.842 194 D CB -0.149 40.598 40.800 -0.089 0.000 0.948 194 D HN 0.329 nan 8.370 nan 0.000 0.472 195 L N -0.668 120.452 121.223 -0.171 0.000 2.478 195 L HA 0.078 4.418 4.340 -0.001 0.000 0.223 195 L C 1.722 178.574 176.870 -0.031 0.000 1.140 195 L CA 0.725 55.471 54.840 -0.156 0.000 0.842 195 L CB -0.025 41.809 42.059 -0.376 0.000 0.953 195 L HN 0.184 nan 8.230 nan 0.000 0.452 196 G N -0.562 108.212 108.800 -0.044 0.000 2.194 196 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.236 196 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.236 196 G C 0.228 175.132 174.900 0.005 0.000 0.987 196 G CA -0.108 44.987 45.100 -0.009 0.000 0.635 196 G HN 0.480 nan 8.290 nan 0.000 0.520 197 A N -0.088 122.739 122.820 0.012 0.000 2.311 197 A HA 0.760 5.080 4.320 -0.001 0.000 0.306 197 A C 0.500 178.074 177.584 -0.018 0.000 1.189 197 A CA 0.112 52.159 52.037 0.016 0.000 0.791 197 A CB 0.517 19.548 19.000 0.052 0.000 1.172 197 A HN 0.293 nan 8.150 nan 0.000 0.481 198 N N 0.931 119.625 118.700 -0.009 0.000 2.422 198 N HA 0.073 4.812 4.740 -0.001 0.000 0.181 198 N C -0.059 175.463 175.510 0.022 0.000 1.080 198 N CA 0.133 53.178 53.050 -0.009 0.000 0.893 198 N CB 0.509 38.992 38.487 -0.005 0.000 0.973 198 N HN 0.451 nan 8.380 nan 0.000 0.456 199 V N 1.679 121.615 119.914 0.036 0.000 2.546 199 V HA 0.157 4.277 4.120 -0.001 0.000 0.284 199 V C 0.536 176.686 176.094 0.092 0.000 1.050 199 V CA -0.430 61.908 62.300 0.063 0.000 0.981 199 V CB 1.330 33.190 31.823 0.062 0.000 0.990 199 V HN 0.198 nan 8.190 nan 0.000 0.474 200 T N 3.958 118.587 114.554 0.124 0.000 2.895 200 T HA 0.596 4.945 4.350 -0.001 0.000 0.283 200 T C -2.707 172.105 174.700 0.187 0.000 1.014 200 T CA -2.186 60.016 62.100 0.171 0.000 1.037 200 T CB 1.930 70.920 68.868 0.203 0.000 1.006 200 T HN 0.511 nan 8.240 nan 0.000 0.468 201 P HA 0.444 nan 4.420 nan 0.000 0.279 201 P C -1.196 176.164 177.300 0.099 0.000 1.239 201 P CA -0.546 62.660 63.100 0.178 0.000 0.789 201 P CB 0.895 32.690 31.700 0.158 0.000 0.933 202 A N 4.598 127.524 122.820 0.176 0.000 2.267 202 A HA 0.592 4.911 4.320 -0.001 0.000 0.315 202 A C -0.104 177.553 177.584 0.122 0.000 1.297 202 A CA -0.775 51.333 52.037 0.117 0.000 0.865 202 A CB -0.093 19.059 19.000 0.253 0.000 1.165 202 A HN 0.458 nan 8.150 nan 0.000 0.513 203 I N 2.304 122.747 120.570 -0.212 0.000 2.377 203 I HA 0.414 4.583 4.170 -0.001 0.000 0.293 203 I C -1.109 174.807 176.117 -0.335 0.000 0.987 203 I CA -0.493 60.707 61.300 -0.167 0.000 1.185 203 I CB 1.308 39.115 38.000 -0.321 0.000 1.341 203 I HN 0.611 nan 8.210 nan 0.000 0.455 204 Y N 5.998 126.508 120.300 0.349 0.000 2.409 204 Y HA 0.606 5.155 4.550 -0.001 0.000 0.343 204 Y C -0.418 175.832 175.900 0.583 0.000 0.973 204 Y CA -0.755 57.589 58.100 0.406 0.000 1.064 204 Y CB 1.684 40.398 38.460 0.423 0.000 1.207 204 Y HN 0.498 nan 8.280 nan 0.000 0.452 205 Y N -0.612 119.920 120.300 0.387 0.000 2.705 205 Y HA 0.778 5.327 4.550 -0.001 0.000 0.332 205 Y C -1.524 174.354 175.900 -0.036 0.000 1.221 205 Y CA -1.860 56.395 58.100 0.258 0.000 1.059 205 Y CB 1.447 39.968 38.460 0.102 0.000 1.298 205 Y HN 0.308 nan 8.280 nan 0.000 0.459 206 M N 2.819 122.337 119.600 -0.136 0.000 2.436 206 M HA 0.673 5.152 4.480 -0.001 0.000 0.331 206 M C -0.811 175.424 176.300 -0.109 0.000 1.135 206 M CA -0.503 54.583 55.300 -0.357 0.000 0.987 206 M CB 1.831 34.092 32.600 -0.566 0.000 1.687 206 M HN 0.976 nan 8.290 nan 0.000 0.445 207 S N 1.430 117.037 115.700 -0.153 0.000 2.595 207 S HA 0.490 4.959 4.470 -0.001 0.000 0.270 207 S C -1.323 173.235 174.600 -0.071 0.000 1.145 207 S CA -1.006 57.166 58.200 -0.047 0.000 0.825 207 S CB 1.603 64.840 63.200 0.062 0.000 1.107 207 S HN 0.663 nan 8.310 nan 0.000 0.461 208 K N 1.825 122.207 120.400 -0.030 0.000 3.939 208 K HA -0.112 4.207 4.320 -0.001 0.000 0.281 208 K C -0.552 176.032 176.600 -0.027 0.000 0.981 208 K CA 1.250 57.528 56.287 -0.016 0.000 0.833 208 K CB -1.976 30.522 32.500 -0.003 0.000 1.501 208 K HN 0.966 nan 8.250 nan 0.000 0.445 209 E N -0.256 119.922 120.200 -0.037 0.000 2.320 209 E HA -0.268 4.082 4.350 -0.001 0.000 0.234 209 E C -0.284 176.271 176.600 -0.076 0.000 1.183 209 E CA 1.110 57.481 56.400 -0.047 0.000 0.713 209 E CB -2.099 27.580 29.700 -0.035 0.000 1.226 209 E HN 0.800 nan 8.360 nan 0.000 0.382 210 N N -1.126 117.506 118.700 -0.114 0.000 2.754 210 N HA -0.171 4.568 4.740 -0.001 0.000 0.248 210 N C -0.663 174.729 175.510 -0.197 0.000 1.093 210 N CA 0.968 53.904 53.050 -0.191 0.000 0.699 210 N CB -0.684 37.698 38.487 -0.175 0.000 1.016 210 N HN 0.203 nan 8.380 nan 0.000 0.552 211 T N 1.247 115.707 114.554 -0.158 0.000 2.832 211 T HA 0.288 4.638 4.350 -0.001 0.000 0.296 211 T C 0.318 174.887 174.700 -0.218 0.000 0.968 211 T CA -0.513 61.508 62.100 -0.131 0.000 1.107 211 T CB 1.416 70.240 68.868 -0.074 0.000 0.916 211 T HN 0.171 nan 8.240 nan 0.000 0.517 212 L N 5.192 126.308 121.223 -0.177 0.000 2.433 212 L HA 0.224 4.564 4.340 -0.001 0.000 0.275 212 L C 0.024 176.795 176.870 -0.166 0.000 1.128 212 L CA 0.364 55.107 54.840 -0.162 0.000 0.875 212 L CB 0.093 42.146 42.059 -0.011 0.000 1.171 212 L HN 0.491 nan 8.230 nan 0.000 0.463 213 Q N 4.576 124.151 119.800 -0.375 0.000 2.215 213 Q HA 0.418 4.758 4.340 -0.001 0.000 0.256 213 Q C -0.996 174.768 176.000 -0.393 0.000 0.972 213 Q CA -0.430 55.049 55.803 -0.540 0.000 0.889 213 Q CB 2.054 30.086 28.738 -1.178 0.000 1.281 213 Q HN 0.714 nan 8.270 nan 0.000 0.456 214 Q N -0.088 119.560 119.800 -0.254 0.000 2.397 214 Q HA 0.738 5.078 4.340 -0.001 0.000 0.275 214 Q C -1.913 174.009 176.000 -0.131 0.000 1.090 214 Q CA -0.630 55.000 55.803 -0.287 0.000 0.809 214 Q CB 2.215 30.836 28.738 -0.196 0.000 1.362 214 Q HN 0.701 nan 8.270 nan 0.000 0.431 215 A N 2.652 125.360 122.820 -0.186 0.000 2.398 215 A HA 0.682 5.002 4.320 -0.001 0.000 0.301 215 A C -1.509 175.967 177.584 -0.180 0.000 1.041 215 A CA -0.478 51.488 52.037 -0.118 0.000 0.711 215 A CB 1.796 20.734 19.000 -0.103 0.000 1.240 215 A HN 0.430 nan 8.150 nan 0.000 0.420 216 V N 2.084 121.930 119.914 -0.113 0.000 2.540 216 V HA 0.840 4.959 4.120 -0.001 0.000 0.302 216 V C 0.827 176.902 176.094 -0.032 0.000 1.035 216 V CA 0.678 62.937 62.300 -0.069 0.000 0.873 216 V CB 0.753 32.558 31.823 -0.030 0.000 0.992 216 V HN 2.387 nan 8.190 nan 0.000 0.428 217 G N 3.730 112.537 108.800 0.012 0.000 2.545 217 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.216 217 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.216 217 G C -0.951 173.917 174.900 -0.054 0.000 1.314 217 G CA -0.167 44.982 45.100 0.082 0.000 0.906 217 G HN 1.150 nan 8.290 nan 0.000 0.563 218 L N 2.481 123.559 121.223 -0.241 0.000 2.278 218 L HA 0.646 4.986 4.340 -0.001 0.000 0.287 218 L C -1.642 175.113 176.870 -0.192 0.000 1.072 218 L CA -1.533 53.126 54.840 -0.302 0.000 0.819 218 L CB 0.482 42.117 42.059 -0.706 0.000 1.176 218 L HN 0.465 nan 8.230 nan 0.000 0.435 219 P HA 0.185 nan 4.420 nan 0.000 0.271 219 P C -1.219 176.047 177.300 -0.057 0.000 1.218 219 P CA -0.322 62.725 63.100 -0.089 0.000 0.780 219 P CB 0.422 32.070 31.700 -0.088 0.000 0.901 220 D N 0.886 121.254 120.400 -0.053 0.000 2.433 220 D HA 0.025 4.664 4.640 -0.001 0.000 0.255 220 D C 1.129 177.419 176.300 -0.016 0.000 1.226 220 D CA -0.285 53.694 54.000 -0.033 0.000 1.015 220 D CB 0.143 40.926 40.800 -0.029 0.000 1.091 220 D HN 0.159 nan 8.370 nan 0.000 0.527 221 Q N -0.271 119.529 119.800 0.001 0.000 2.061 221 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 221 Q C 1.937 177.939 176.000 0.004 0.000 0.984 221 Q CA 2.336 58.150 55.803 0.019 0.000 0.846 221 Q CB -0.239 28.517 28.738 0.030 0.000 0.902 221 Q HN 0.615 nan 8.270 nan 0.000 0.421 222 K N -1.306 119.090 120.400 -0.008 0.000 2.002 222 K HA -0.126 4.194 4.320 -0.001 0.000 0.209 222 K C 1.941 178.510 176.600 -0.052 0.000 1.048 222 K CA 1.803 58.080 56.287 -0.017 0.000 0.930 222 K CB -0.274 32.219 32.500 -0.011 0.000 0.714 222 K HN 0.248 nan 8.250 nan 0.000 0.438 223 T N 2.086 116.604 114.554 -0.060 0.000 2.746 223 T HA -0.164 4.186 4.350 -0.001 0.000 0.267 223 T C 1.702 176.295 174.700 -0.180 0.000 1.039 223 T CA 1.314 63.354 62.100 -0.099 0.000 1.142 223 T CB -0.237 68.585 68.868 -0.078 0.000 0.866 223 T HN 0.192 nan 8.240 nan 0.000 0.444 224 L N 1.843 122.983 121.223 -0.137 0.000 2.012 224 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 224 L C 1.919 178.567 176.870 -0.370 0.000 1.073 224 L CA 1.840 56.566 54.840 -0.190 0.000 0.748 224 L CB -0.911 41.105 42.059 -0.072 0.000 0.891 224 L HN 0.271 nan 8.230 nan 0.000 0.431 225 N N -0.583 117.980 118.700 -0.229 0.000 2.149 225 N HA -0.211 4.528 4.740 -0.001 0.000 0.188 225 N C 1.921 177.271 175.510 -0.266 0.000 1.019 225 N CA 1.643 54.572 53.050 -0.202 0.000 0.857 225 N CB -0.222 38.267 38.487 0.002 0.000 0.997 225 N HN 0.413 nan 8.380 nan 0.000 0.426 226 I N 0.932 121.361 120.570 -0.235 0.000 2.286 226 I HA -0.189 3.980 4.170 -0.001 0.000 0.245 226 I C 2.023 177.878 176.117 -0.437 0.000 1.104 226 I CA 0.849 62.014 61.300 -0.224 0.000 1.397 226 I CB -0.157 37.772 38.000 -0.119 0.000 1.072 226 I HN 0.120 nan 8.210 nan 0.000 0.417 227 I N 0.374 120.533 120.570 -0.686 0.000 2.208 227 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 227 I C 2.227 177.988 176.117 -0.593 0.000 1.097 227 I CA 1.265 61.964 61.300 -1.002 0.000 1.363 227 I CB -0.231 37.330 38.000 -0.730 0.000 1.051 227 I HN 0.234 nan 8.210 nan 0.000 0.413 228 M N 0.274 119.482 119.600 -0.653 0.000 2.686 228 M HA 0.087 4.567 4.480 -0.001 0.000 0.246 228 M C 1.564 177.592 176.300 -0.453 0.000 1.096 228 M CA 0.866 55.694 55.300 -0.786 0.000 1.076 228 M CB -1.290 30.156 32.600 -1.924 0.000 1.504 228 M HN 0.491 nan 8.290 nan 0.000 0.524 229 G N 1.714 110.343 108.800 -0.285 0.000 2.153 229 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.252 229 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.252 229 G C 0.126 175.002 174.900 -0.039 0.000 0.994 229 G CA 0.676 45.711 45.100 -0.109 0.000 0.698 229 G HN 0.527 nan 8.290 nan 0.000 0.521 230 N N 0.000 118.671 118.700 -0.049 0.000 1.763 230 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 230 N CA 0.000 53.100 53.050 0.084 0.000 0.885 230 N CB 0.000 38.634 38.487 0.245 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667