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 3c5w_1_A DATA FIRST_RESID 9 DATA SEQUENCE SLYPIAVLID ELRNEDVQLR LNSIKKLSTI ALALGVERXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XLSQSLLPAI DATA SEQUENCE VELAEDAKWR VRLAIIEYMP LLAGQLGVEF FDEKLNSLCM AWLVDHVYAI DATA SEQUENCE REAATSNLKK LVEKFGKEWA HATIIPKVLA MSGDPNYLHR MTTLFCINVL DATA SEQUENCE SEVCGQDITT KHMLPTVLRM AGDPVANVRF NVAKSLQKIG PILDNSTLQS DATA SEQUENCE EVKPILEKLT QDQDVDVKYF AQEALTVLSL A 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.627 174.600 0.045 0.000 1.055 9 S CA 0.000 58.239 58.200 0.066 0.000 1.107 9 S CB 0.000 63.222 63.200 0.037 0.000 0.593 10 L N 1.167 122.442 121.223 0.088 0.000 2.858 10 L HA 0.536 4.875 4.340 -0.002 0.000 0.251 10 L C 1.077 178.005 176.870 0.096 0.000 1.149 10 L CA 0.251 55.130 54.840 0.065 0.000 0.955 10 L CB -0.082 42.013 42.059 0.060 0.000 1.289 10 L HN 0.578 nan 8.230 nan 0.000 0.542 11 Y N -1.256 119.042 120.300 -0.003 0.000 2.524 11 Y HA 0.414 4.962 4.550 -0.002 0.000 0.270 11 Y C -1.120 174.777 175.900 -0.005 0.000 1.094 11 Y CA -0.335 57.763 58.100 -0.004 0.000 1.276 11 Y CB -1.376 37.082 38.460 -0.004 0.000 1.130 11 Y HN 0.115 nan 8.280 nan 0.000 0.536 12 P HA -0.015 nan 4.420 nan 0.000 0.239 12 P C 0.788 177.880 177.300 -0.347 0.000 1.184 12 P CA 1.124 63.752 63.100 -0.786 0.000 0.760 12 P CB -0.107 31.281 31.700 -0.520 0.000 0.884 13 I N -0.359 120.082 120.570 -0.214 0.000 2.406 13 I HA -0.125 4.043 4.170 -0.002 0.000 0.249 13 I C 2.380 178.446 176.117 -0.085 0.000 1.122 13 I CA 1.123 62.355 61.300 -0.112 0.000 1.431 13 I CB -1.146 36.818 38.000 -0.060 0.000 1.087 13 I HN -0.098 nan 8.210 nan 0.000 0.424 14 A N 0.295 123.073 122.820 -0.069 0.000 1.933 14 A HA -0.126 4.192 4.320 -0.002 0.000 0.218 14 A C 2.450 180.013 177.584 -0.034 0.000 1.175 14 A CA 1.868 53.893 52.037 -0.019 0.000 0.628 14 A CB -0.965 18.062 19.000 0.046 0.000 0.814 14 A HN 0.231 nan 8.150 nan 0.000 0.444 15 V N -0.405 119.456 119.914 -0.088 0.000 2.283 15 V HA -0.202 3.917 4.120 -0.002 0.000 0.243 15 V C 2.458 178.507 176.094 -0.076 0.000 1.039 15 V CA 1.816 64.070 62.300 -0.077 0.000 1.016 15 V CB -0.824 30.918 31.823 -0.134 0.000 0.650 15 V HN 0.582 nan 8.190 nan 0.000 0.449 16 L N -0.110 121.051 121.223 -0.103 0.000 2.043 16 L HA -0.197 4.142 4.340 -0.002 0.000 0.212 16 L C 2.167 178.999 176.870 -0.063 0.000 1.075 16 L CA 1.969 56.758 54.840 -0.086 0.000 0.752 16 L CB -0.477 41.524 42.059 -0.096 0.000 0.891 16 L HN 0.213 nan 8.230 nan 0.000 0.432 17 I N -0.619 119.920 120.570 -0.052 0.000 2.142 17 I HA -0.319 3.849 4.170 -0.002 0.000 0.240 17 I C 2.239 178.340 176.117 -0.026 0.000 1.078 17 I CA 1.762 63.041 61.300 -0.034 0.000 1.343 17 I CB -0.403 37.583 38.000 -0.023 0.000 1.046 17 I HN 0.369 nan 8.210 nan 0.000 0.405 18 D N 0.901 121.289 120.400 -0.021 0.000 2.157 18 D HA -0.268 4.370 4.640 -0.002 0.000 0.191 18 D C 1.996 178.285 176.300 -0.018 0.000 1.004 18 D CA 1.791 55.783 54.000 -0.013 0.000 0.854 18 D CB 0.043 40.840 40.800 -0.007 0.000 0.936 18 D HN 0.379 nan 8.370 nan 0.000 0.446 19 E N -0.639 119.545 120.200 -0.027 0.000 2.208 19 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 19 E C 2.163 178.742 176.600 -0.035 0.000 0.988 19 E CA 0.244 56.625 56.400 -0.031 0.000 0.828 19 E CB 0.022 29.699 29.700 -0.038 0.000 0.763 19 E HN 0.391 nan 8.360 nan 0.000 0.478 20 L N 0.602 121.803 121.223 -0.037 0.000 2.376 20 L HA -0.051 4.288 4.340 -0.002 0.000 0.219 20 L C 1.648 178.504 176.870 -0.023 0.000 1.133 20 L CA 0.869 55.687 54.840 -0.038 0.000 0.816 20 L CB -0.090 41.943 42.059 -0.043 0.000 0.933 20 L HN 0.102 nan 8.230 nan 0.000 0.449 21 R N -1.663 118.827 120.500 -0.017 0.000 2.472 21 R HA 0.151 4.489 4.340 -0.002 0.000 0.279 21 R C 0.647 176.942 176.300 -0.008 0.000 0.953 21 R CA -0.229 55.866 56.100 -0.008 0.000 1.088 21 R CB -0.287 30.011 30.300 -0.003 0.000 1.197 21 R HN 0.200 nan 8.270 nan 0.000 0.536 22 N N 1.582 120.274 118.700 -0.013 0.000 2.340 22 N HA -0.082 4.657 4.740 -0.002 0.000 0.236 22 N C 0.421 175.924 175.510 -0.012 0.000 1.296 22 N CA -0.026 53.017 53.050 -0.012 0.000 0.896 22 N CB 0.811 39.288 38.487 -0.017 0.000 1.127 22 N HN 0.105 nan 8.380 nan 0.000 0.442 23 E N 0.724 120.918 120.200 -0.010 0.000 2.028 23 E HA -0.084 4.265 4.350 -0.002 0.000 0.191 23 E C -0.240 176.351 176.600 -0.014 0.000 0.988 23 E CA 1.109 57.504 56.400 -0.009 0.000 0.799 23 E CB -0.456 29.241 29.700 -0.006 0.000 0.755 23 E HN 0.580 nan 8.360 nan 0.000 0.447 24 D N 1.801 122.190 120.400 -0.018 0.000 2.401 24 D HA -0.001 4.637 4.640 -0.002 0.000 0.254 24 D C 1.467 177.747 176.300 -0.033 0.000 1.192 24 D CA 0.038 54.024 54.000 -0.024 0.000 0.885 24 D CB 1.824 42.610 40.800 -0.023 0.000 1.147 24 D HN -0.188 nan 8.370 nan 0.000 0.478 25 V N 3.139 123.029 119.914 -0.041 0.000 2.469 25 V HA -0.283 3.836 4.120 -0.002 0.000 0.251 25 V C 2.368 178.424 176.094 -0.064 0.000 1.064 25 V CA 1.397 63.662 62.300 -0.058 0.000 1.066 25 V CB -0.372 31.407 31.823 -0.074 0.000 0.667 25 V HN 0.472 nan 8.190 nan 0.000 0.461 26 Q N -0.220 119.547 119.800 -0.055 0.000 2.084 26 Q HA -0.109 4.229 4.340 -0.002 0.000 0.202 26 Q C 2.288 178.257 176.000 -0.051 0.000 0.978 26 Q CA 1.573 57.343 55.803 -0.055 0.000 0.844 26 Q CB -0.536 28.176 28.738 -0.044 0.000 0.898 26 Q HN 0.557 nan 8.270 nan 0.000 0.426 27 L N 0.192 121.388 121.223 -0.044 0.000 2.017 27 L HA -0.189 4.149 4.340 -0.002 0.000 0.208 27 L C 2.663 179.502 176.870 -0.051 0.000 1.073 27 L CA 1.283 56.097 54.840 -0.043 0.000 0.745 27 L CB -0.253 41.786 42.059 -0.034 0.000 0.894 27 L HN 0.150 nan 8.230 nan 0.000 0.432 28 R N -0.429 120.040 120.500 -0.051 0.000 2.115 28 R HA -0.234 4.105 4.340 -0.002 0.000 0.239 28 R C 2.272 178.529 176.300 -0.071 0.000 1.133 28 R CA 1.767 57.833 56.100 -0.057 0.000 0.935 28 R CB -0.707 29.562 30.300 -0.052 0.000 0.853 28 R HN 0.272 nan 8.270 nan 0.000 0.433 29 L N 0.686 121.862 121.223 -0.078 0.000 2.017 29 L HA -0.214 4.124 4.340 -0.002 0.000 0.208 29 L C 2.060 178.881 176.870 -0.083 0.000 1.073 29 L CA 1.243 56.029 54.840 -0.090 0.000 0.745 29 L CB -0.380 41.617 42.059 -0.104 0.000 0.894 29 L HN 0.273 nan 8.230 nan 0.000 0.432 30 N N -0.649 118.007 118.700 -0.072 0.000 2.171 30 N HA -0.126 4.612 4.740 -0.002 0.000 0.184 30 N C 2.005 177.473 175.510 -0.070 0.000 1.021 30 N CA 1.611 54.622 53.050 -0.064 0.000 0.854 30 N CB -0.328 38.127 38.487 -0.053 0.000 0.994 30 N HN 0.348 nan 8.380 nan 0.000 0.426 31 S N 0.899 116.555 115.700 -0.073 0.000 2.442 31 S HA -0.000 4.469 4.470 -0.002 0.000 0.236 31 S C 2.081 176.612 174.600 -0.115 0.000 1.007 31 S CA 0.421 58.572 58.200 -0.083 0.000 0.965 31 S CB -0.506 62.650 63.200 -0.074 0.000 0.773 31 S HN 0.208 nan 8.310 nan 0.000 0.504 32 I N 1.363 121.856 120.570 -0.127 0.000 2.252 32 I HA -0.100 4.068 4.170 -0.002 0.000 0.245 32 I C 1.265 177.258 176.117 -0.207 0.000 1.102 32 I CA 1.122 62.309 61.300 -0.189 0.000 1.385 32 I CB -0.173 37.733 38.000 -0.156 0.000 1.064 32 I HN 0.173 nan 8.210 nan 0.000 0.414 33 K N 1.309 121.636 120.400 -0.121 0.000 3.216 33 K HA 0.011 4.329 4.320 -0.002 0.000 0.277 33 K C 0.742 177.303 176.600 -0.065 0.000 1.246 33 K CA 0.225 56.467 56.287 -0.075 0.000 1.227 33 K CB 0.054 32.528 32.500 -0.045 0.000 1.487 33 K HN 0.193 nan 8.250 nan 0.000 0.341 34 K N -0.048 120.296 120.400 -0.094 0.000 2.570 34 K HA 0.054 4.373 4.320 -0.002 0.000 0.201 34 K C 0.749 177.300 176.600 -0.082 0.000 1.730 34 K CA 0.056 56.300 56.287 -0.072 0.000 1.034 34 K CB 0.356 32.811 32.500 -0.076 0.000 1.471 34 K HN 0.067 nan 8.250 nan 0.000 0.608 35 L N 1.886 123.015 121.223 -0.157 0.000 2.141 35 L HA -0.071 4.268 4.340 -0.002 0.000 0.209 35 L C 2.229 179.115 176.870 0.026 0.000 1.094 35 L CA 2.133 56.870 54.840 -0.171 0.000 0.763 35 L CB -0.506 41.235 42.059 -0.530 0.000 0.908 35 L HN 0.328 nan 8.230 nan 0.000 0.437 36 S N -1.895 113.882 115.700 0.128 0.000 2.359 36 S HA -0.229 4.240 4.470 -0.002 0.000 0.224 36 S C 1.948 176.602 174.600 0.090 0.000 1.035 36 S CA 1.866 60.189 58.200 0.205 0.000 1.018 36 S CB -1.062 62.245 63.200 0.178 0.000 0.876 36 S HN 0.457 nan 8.310 nan 0.000 0.448 37 T N 2.193 116.773 114.554 0.043 0.000 2.867 37 T HA 0.193 4.541 4.350 -0.002 0.000 0.268 37 T C 1.724 176.430 174.700 0.010 0.000 1.057 37 T CA 1.288 63.399 62.100 0.018 0.000 1.136 37 T CB -0.427 68.442 68.868 0.002 0.000 0.874 37 T HN 0.404 nan 8.240 nan 0.000 0.466 38 I N 1.106 121.678 120.570 0.004 0.000 2.761 38 I HA 0.011 4.179 4.170 -0.002 0.000 0.261 38 I C 2.725 178.848 176.117 0.011 0.000 1.198 38 I CA 0.439 61.733 61.300 -0.009 0.000 1.482 38 I CB -0.280 37.699 38.000 -0.035 0.000 1.100 38 I HN 0.179 nan 8.210 nan 0.000 0.445 39 A N 0.752 123.598 122.820 0.044 0.000 1.873 39 A HA -0.098 4.221 4.320 -0.002 0.000 0.215 39 A C 2.179 179.781 177.584 0.030 0.000 1.186 39 A CA 1.229 53.300 52.037 0.057 0.000 0.616 39 A CB -0.725 18.343 19.000 0.113 0.000 0.823 39 A HN 0.372 nan 8.150 nan 0.000 0.442 40 L N -0.564 120.675 121.223 0.027 0.000 2.551 40 L HA -0.073 4.266 4.340 -0.002 0.000 0.228 40 L C 2.822 179.696 176.870 0.005 0.000 1.153 40 L CA 0.377 55.224 54.840 0.013 0.000 0.851 40 L CB -0.369 41.697 42.059 0.012 0.000 0.959 40 L HN 0.470 nan 8.230 nan 0.000 0.451 41 A N -0.159 122.663 122.820 0.004 0.000 1.845 41 A HA -0.073 4.246 4.320 -0.002 0.000 0.215 41 A C 1.019 178.602 177.584 -0.002 0.000 1.195 41 A CA 1.311 53.347 52.037 -0.002 0.000 0.616 41 A CB -0.026 18.968 19.000 -0.009 0.000 0.832 41 A HN 0.256 nan 8.150 nan 0.000 0.443 42 L N -1.698 119.523 121.223 -0.003 0.000 2.513 42 L HA 0.466 4.805 4.340 -0.002 0.000 0.256 42 L C -0.233 176.633 176.870 -0.007 0.000 1.163 42 L CA 0.684 55.522 54.840 -0.004 0.000 0.895 42 L CB 0.838 42.895 42.059 -0.003 0.000 1.076 42 L HN 0.226 nan 8.230 nan 0.000 0.491 43 G N 1.327 110.122 108.800 -0.007 0.000 4.487 43 G HA2 0.510 4.468 3.960 -0.002 0.000 0.339 43 G HA3 0.510 4.468 3.960 -0.002 0.000 0.339 43 G C 0.160 175.043 174.900 -0.028 0.000 1.482 43 G CA -0.030 45.064 45.100 -0.010 0.000 1.069 43 G HN 0.286 nan 8.290 nan 0.000 0.515 44 V N 0.351 120.242 119.914 -0.039 0.000 2.854 44 V HA 0.189 4.307 4.120 -0.002 0.000 0.236 44 V C 1.967 178.010 176.094 -0.084 0.000 1.157 44 V CA 0.927 63.188 62.300 -0.065 0.000 1.187 44 V CB 0.409 32.200 31.823 -0.054 0.000 0.949 44 V HN 0.494 nan 8.190 nan 0.000 0.488 45 E N -0.703 119.464 120.200 -0.056 0.000 2.447 45 E HA 0.145 4.493 4.350 -0.002 0.000 0.204 45 E C 0.905 177.486 176.600 -0.032 0.000 0.977 45 E CA -0.305 56.064 56.400 -0.051 0.000 0.950 45 E CB 0.653 30.332 29.700 -0.034 0.000 0.975 45 E HN 0.273 nan 8.360 nan 0.000 0.496 401 S N -0.431 115.258 115.700 -0.018 0.000 2.359 401 S HA -0.211 4.258 4.470 -0.002 0.000 0.223 401 S C 1.652 176.254 174.600 0.004 0.000 1.039 401 S CA 2.436 60.625 58.200 -0.019 0.000 1.042 401 S CB 0.149 63.324 63.200 -0.042 0.000 0.915 401 S HN 0.478 nan 8.310 nan 0.000 0.439 402 Q N -1.177 118.625 119.800 0.004 0.000 2.279 402 Q HA 0.346 4.684 4.340 -0.002 0.000 0.261 402 Q C 1.815 177.820 176.000 0.009 0.000 0.796 402 Q CA 0.212 56.021 55.803 0.009 0.000 0.971 402 Q CB 0.209 28.952 28.738 0.008 0.000 1.179 402 Q HN 0.462 nan 8.270 nan 0.000 0.505 403 S N 0.405 116.108 115.700 0.006 0.000 2.522 403 S HA 0.138 4.607 4.470 -0.002 0.000 0.227 403 S C 1.537 176.140 174.600 0.004 0.000 0.986 403 S CA 0.536 58.739 58.200 0.004 0.000 0.929 403 S CB 0.381 63.582 63.200 0.001 0.000 0.769 403 S HN 0.279 nan 8.310 nan 0.000 0.529 404 L N -1.294 119.935 121.223 0.011 0.000 3.122 404 L HA 0.332 4.671 4.340 -0.002 0.000 0.296 404 L C 1.280 178.169 176.870 0.031 0.000 1.040 404 L CA 0.225 55.073 54.840 0.014 0.000 1.164 404 L CB -0.062 42.004 42.059 0.013 0.000 1.990 404 L HN 0.151 nan 8.230 nan 0.000 0.579 405 L N 1.679 122.927 121.223 0.041 0.000 2.046 405 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 405 L C -0.816 176.083 176.870 0.048 0.000 1.077 405 L CA 2.250 57.125 54.840 0.059 0.000 0.747 405 L CB -1.250 40.842 42.059 0.055 0.000 0.896 405 L HN 0.061 nan 8.230 nan 0.000 0.432 406 P HA -0.216 nan 4.420 nan 0.000 0.216 406 P C 1.551 178.868 177.300 0.029 0.000 1.154 406 P CA 2.187 65.302 63.100 0.025 0.000 0.865 406 P CB -0.217 31.494 31.700 0.018 0.000 0.789 407 A N -1.069 121.766 122.820 0.025 0.000 1.933 407 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 407 A C 2.179 179.785 177.584 0.036 0.000 1.175 407 A CA 1.409 53.459 52.037 0.022 0.000 0.628 407 A CB -1.569 17.435 19.000 0.006 0.000 0.814 407 A HN 0.137 nan 8.150 nan 0.000 0.444 408 I N -0.698 119.905 120.570 0.054 0.000 2.252 408 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 408 I C 2.320 178.507 176.117 0.117 0.000 1.102 408 I CA 0.917 62.274 61.300 0.095 0.000 1.385 408 I CB -0.372 37.717 38.000 0.149 0.000 1.064 408 I HN 0.133 nan 8.210 nan 0.000 0.414 409 V N 0.803 120.767 119.914 0.084 0.000 2.332 409 V HA -0.331 3.788 4.120 -0.002 0.000 0.248 409 V C 2.506 178.639 176.094 0.066 0.000 1.055 409 V CA 2.284 64.620 62.300 0.061 0.000 1.038 409 V CB -0.586 31.251 31.823 0.023 0.000 0.651 409 V HN 0.482 nan 8.190 nan 0.000 0.450 410 E N -0.217 120.018 120.200 0.058 0.000 2.072 410 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 410 E C 2.183 178.833 176.600 0.084 0.000 0.985 410 E CA 0.933 57.368 56.400 0.058 0.000 0.801 410 E CB -0.126 29.598 29.700 0.040 0.000 0.750 410 E HN 0.556 nan 8.360 nan 0.000 0.452 411 L N 0.408 121.684 121.223 0.087 0.000 2.265 411 L HA -0.150 4.189 4.340 -0.002 0.000 0.215 411 L C 2.427 179.397 176.870 0.168 0.000 1.117 411 L CA 0.713 55.610 54.840 0.096 0.000 0.782 411 L CB -0.335 41.763 42.059 0.065 0.000 0.914 411 L HN 0.226 nan 8.230 nan 0.000 0.441 412 A N 0.701 123.666 122.820 0.241 0.000 2.019 412 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 412 A C 1.761 179.598 177.584 0.422 0.000 1.164 412 A CA 1.672 53.979 52.037 0.450 0.000 0.644 412 A CB -0.311 18.921 19.000 0.387 0.000 0.805 412 A HN 0.660 nan 8.150 nan 0.000 0.449 413 E N -0.475 119.865 120.200 0.233 0.000 2.734 413 E HA 0.151 4.500 4.350 -0.002 0.000 0.211 413 E C -0.566 176.119 176.600 0.141 0.000 0.991 413 E CA -0.641 55.874 56.400 0.192 0.000 1.065 413 E CB -0.058 29.718 29.700 0.127 0.000 1.047 413 E HN 0.292 nan 8.360 nan 0.000 0.470 414 D N 1.253 121.729 120.400 0.127 0.000 2.506 414 D HA -0.046 4.593 4.640 -0.002 0.000 0.234 414 D C 0.990 177.350 176.300 0.101 0.000 1.143 414 D CA 0.620 54.673 54.000 0.089 0.000 0.871 414 D CB 1.442 42.278 40.800 0.060 0.000 1.190 414 D HN 0.267 nan 8.370 nan 0.000 0.459 415 A N 4.232 127.103 122.820 0.085 0.000 2.067 415 A HA -0.118 4.200 4.320 -0.002 0.000 0.219 415 A C 0.994 178.644 177.584 0.110 0.000 1.158 415 A CA 0.964 53.061 52.037 0.101 0.000 0.661 415 A CB 0.050 19.098 19.000 0.079 0.000 0.801 415 A HN 0.362 nan 8.150 nan 0.000 0.452 416 K N 1.530 121.968 120.400 0.063 0.000 2.250 416 K HA 0.126 4.445 4.320 -0.002 0.000 0.285 416 K C 0.951 177.544 176.600 -0.011 0.000 1.097 416 K CA -0.678 55.615 56.287 0.010 0.000 0.913 416 K CB 0.088 32.551 32.500 -0.062 0.000 1.179 416 K HN 0.638 nan 8.250 nan 0.000 0.462 417 W N 4.668 125.978 121.300 0.017 0.000 2.331 417 W HA -0.270 4.390 4.660 -0.000 0.000 0.291 417 W C 0.562 177.062 176.519 -0.032 0.000 1.214 417 W CA 0.738 58.083 57.345 0.001 0.000 1.228 417 W CB -0.258 29.210 29.460 0.014 0.000 1.135 417 W HN 0.401 nan 8.180 nan 0.000 0.537 418 R N 0.995 120.965 120.500 -0.883 0.000 2.127 418 R HA -0.119 4.220 4.340 -0.002 0.000 0.238 418 R C 2.263 178.363 176.300 -0.333 0.000 1.134 418 R CA 1.785 57.392 56.100 -0.821 0.000 0.975 418 R CB -0.997 28.800 30.300 -0.838 0.000 0.865 418 R HN 0.266 nan 8.270 nan 0.000 0.447 419 V N 0.965 120.749 119.914 -0.217 0.000 2.548 419 V HA -0.164 3.955 4.120 -0.002 0.000 0.249 419 V C 2.388 178.444 176.094 -0.064 0.000 1.055 419 V CA 1.424 63.657 62.300 -0.112 0.000 1.065 419 V CB -0.461 31.321 31.823 -0.069 0.000 0.681 419 V HN 0.280 nan 8.190 nan 0.000 0.462 420 R N -0.335 120.145 120.500 -0.034 0.000 2.075 420 R HA -0.121 4.217 4.340 -0.002 0.000 0.232 420 R C 2.279 178.448 176.300 -0.219 0.000 1.126 420 R CA 1.353 57.412 56.100 -0.068 0.000 0.963 420 R CB -0.601 29.699 30.300 -0.001 0.000 0.858 420 R HN 0.358 nan 8.270 nan 0.000 0.435 421 L N 1.123 122.277 121.223 -0.115 0.000 2.013 421 L HA -0.176 4.162 4.340 -0.002 0.000 0.212 421 L C 2.318 179.111 176.870 -0.128 0.000 1.073 421 L CA 2.066 56.840 54.840 -0.111 0.000 0.753 421 L CB -0.632 41.433 42.059 0.010 0.000 0.890 421 L HN 0.153 nan 8.230 nan 0.000 0.432 422 A N -0.666 122.091 122.820 -0.105 0.000 2.019 422 A HA -0.160 4.158 4.320 -0.002 0.000 0.219 422 A C 2.095 179.668 177.584 -0.017 0.000 1.164 422 A CA 1.833 53.831 52.037 -0.066 0.000 0.644 422 A CB -0.718 18.233 19.000 -0.082 0.000 0.805 422 A HN 0.477 nan 8.150 nan 0.000 0.449 423 I N -0.292 120.259 120.570 -0.032 0.000 2.277 423 I HA -0.128 4.041 4.170 -0.002 0.000 0.243 423 I C 2.402 178.538 176.117 0.032 0.000 1.094 423 I CA 0.895 62.248 61.300 0.087 0.000 1.393 423 I CB -1.346 36.759 38.000 0.174 0.000 1.078 423 I HN 0.274 nan 8.210 nan 0.000 0.417 424 I N 1.147 121.504 120.570 -0.355 0.000 2.151 424 I HA -0.313 3.855 4.170 -0.002 0.000 0.243 424 I C 2.372 178.441 176.117 -0.080 0.000 1.080 424 I CA 1.636 62.670 61.300 -0.443 0.000 1.339 424 I CB -0.441 37.148 38.000 -0.685 0.000 1.039 424 I HN 0.286 nan 8.210 nan 0.000 0.409 425 E N -0.478 119.694 120.200 -0.046 0.000 2.274 425 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 425 E C 1.824 178.472 176.600 0.079 0.000 0.996 425 E CA 0.904 57.311 56.400 0.012 0.000 0.840 425 E CB -0.064 29.639 29.700 0.004 0.000 0.772 425 E HN 0.572 nan 8.360 nan 0.000 0.491 426 Y N 0.388 120.687 120.300 -0.002 0.000 2.517 426 Y HA 0.021 4.570 4.550 -0.003 0.000 0.281 426 Y C 2.010 177.950 175.900 0.067 0.000 1.125 426 Y CA 0.461 58.576 58.100 0.025 0.000 1.283 426 Y CB 0.123 38.598 38.460 0.026 0.000 1.042 426 Y HN -0.063 nan 8.280 nan 0.000 0.547 427 M N 1.640 121.244 119.600 0.005 0.000 2.073 427 M HA -0.128 4.351 4.480 -0.002 0.000 0.258 427 M C -0.910 175.338 176.300 -0.087 0.000 1.070 427 M CA 2.181 57.493 55.300 0.021 0.000 1.103 427 M CB -1.198 31.580 32.600 0.296 0.000 1.321 427 M HN 0.062 nan 8.290 nan 0.000 0.405 428 P HA -0.167 nan 4.420 nan 0.000 0.215 428 P C 1.572 178.747 177.300 -0.209 0.000 1.153 428 P CA 1.701 64.710 63.100 -0.152 0.000 0.853 428 P CB -0.427 31.191 31.700 -0.137 0.000 0.788 429 L N -1.631 119.453 121.223 -0.232 0.000 2.083 429 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 429 L C 2.697 179.406 176.870 -0.269 0.000 1.083 429 L CA 0.890 55.593 54.840 -0.228 0.000 0.752 429 L CB -1.298 40.649 42.059 -0.187 0.000 0.899 429 L HN -0.035 nan 8.230 nan 0.000 0.433 430 L N 0.600 121.556 121.223 -0.444 0.000 2.023 430 L HA -0.023 4.316 4.340 -0.002 0.000 0.205 430 L C 2.683 179.520 176.870 -0.055 0.000 1.073 430 L CA 1.946 56.602 54.840 -0.307 0.000 0.745 430 L CB -0.834 40.970 42.059 -0.425 0.000 0.900 430 L HN 0.103 nan 8.230 nan 0.000 0.435 431 A N -0.222 122.612 122.820 0.024 0.000 1.986 431 A HA -0.117 4.202 4.320 -0.002 0.000 0.220 431 A C 2.295 179.995 177.584 0.194 0.000 1.171 431 A CA 1.663 53.836 52.037 0.226 0.000 0.640 431 A CB -1.698 17.454 19.000 0.253 0.000 0.811 431 A HN 0.599 nan 8.150 nan 0.000 0.451 432 G N -0.887 107.898 108.800 -0.025 0.000 2.480 432 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.216 432 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.216 432 G C 1.551 176.470 174.900 0.031 0.000 1.200 432 G CA 1.077 46.153 45.100 -0.041 0.000 0.782 432 G HN 0.605 nan 8.290 nan 0.000 0.554 433 Q N -0.448 119.351 119.800 -0.000 0.000 2.369 433 Q HA 0.218 4.557 4.340 -0.002 0.000 0.206 433 Q C 2.544 178.545 176.000 0.001 0.000 0.963 433 Q CA 0.271 56.073 55.803 -0.002 0.000 0.894 433 Q CB -0.040 28.690 28.738 -0.013 0.000 0.965 433 Q HN 0.422 nan 8.270 nan 0.000 0.475 434 L N -1.130 120.116 121.223 0.038 0.000 2.127 434 L HA 0.132 4.470 4.340 -0.002 0.000 0.203 434 L C 0.940 177.855 176.870 0.076 0.000 1.080 434 L CA 0.644 55.497 54.840 0.023 0.000 0.768 434 L CB -0.282 41.835 42.059 0.096 0.000 0.924 434 L HN 0.362 nan 8.230 nan 0.000 0.444 435 G N -0.899 107.981 108.800 0.133 0.000 2.690 435 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.686 435 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.686 435 G C 0.251 175.073 174.900 -0.129 0.000 1.277 435 G CA -0.309 44.842 45.100 0.084 0.000 0.799 435 G HN -0.101 nan 8.290 nan 0.000 0.613 436 V N 0.591 120.193 119.914 -0.521 0.000 2.317 436 V HA -0.175 3.944 4.120 -0.002 0.000 0.251 436 V C 2.501 178.416 176.094 -0.299 0.000 1.065 436 V CA 3.131 64.886 62.300 -0.908 0.000 1.049 436 V CB -0.342 30.992 31.823 -0.815 0.000 0.651 436 V HN 0.779 nan 8.190 nan 0.000 0.450 437 E N -0.782 119.349 120.200 -0.115 0.000 2.347 437 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 437 E C 1.446 177.880 176.600 -0.277 0.000 1.008 437 E CA 1.040 57.353 56.400 -0.144 0.000 0.852 437 E CB -0.168 29.444 29.700 -0.146 0.000 0.783 437 E HN 0.782 nan 8.360 nan 0.000 0.505 438 F N -1.268 118.667 119.950 -0.025 0.000 2.654 438 F HA 0.187 4.712 4.527 -0.002 0.000 0.303 438 F C 1.371 177.195 175.800 0.040 0.000 1.099 438 F CA -0.501 57.501 58.000 0.003 0.000 1.270 438 F CB 0.177 39.181 39.000 0.007 0.000 1.024 438 F HN -0.087 nan 8.300 nan 0.000 0.548 439 F N 1.033 120.990 119.950 0.011 0.000 2.274 439 F HA 0.006 4.532 4.527 -0.003 0.000 0.288 439 F C 1.969 177.799 175.800 0.049 0.000 1.069 439 F CA 1.167 59.181 58.000 0.024 0.000 1.343 439 F CB -0.060 38.892 39.000 -0.079 0.000 1.089 439 F HN -0.166 nan 8.300 nan 0.000 0.517 440 D N 0.592 121.063 120.400 0.119 0.000 2.309 440 D HA -0.179 4.460 4.640 -0.002 0.000 0.212 440 D C 1.683 177.918 176.300 -0.109 0.000 0.968 440 D CA 0.906 54.914 54.000 0.013 0.000 0.882 440 D CB -0.247 40.597 40.800 0.073 0.000 0.918 440 D HN 0.543 nan 8.370 nan 0.000 0.503 441 E N 0.934 121.071 120.200 -0.105 0.000 1.983 441 E HA -0.129 4.220 4.350 -0.002 0.000 0.202 441 E C 1.811 178.334 176.600 -0.128 0.000 0.944 441 E CA 0.667 57.008 56.400 -0.098 0.000 0.903 441 E CB 0.352 30.022 29.700 -0.049 0.000 0.843 441 E HN -0.092 nan 8.360 nan 0.000 0.542 442 K N -0.122 120.215 120.400 -0.105 0.000 2.116 442 K HA -0.054 4.265 4.320 -0.002 0.000 0.203 442 K C 2.140 178.612 176.600 -0.214 0.000 1.052 442 K CA 0.796 57.014 56.287 -0.115 0.000 0.952 442 K CB -0.116 32.358 32.500 -0.043 0.000 0.729 442 K HN 0.191 nan 8.250 nan 0.000 0.446 443 L N 1.096 122.113 121.223 -0.343 0.000 2.416 443 L HA 0.081 4.420 4.340 -0.002 0.000 0.216 443 L C 2.004 178.455 176.870 -0.698 0.000 1.098 443 L CA 0.568 55.126 54.840 -0.471 0.000 0.840 443 L CB -0.708 41.118 42.059 -0.389 0.000 0.981 443 L HN 0.125 nan 8.230 nan 0.000 0.462 444 N N 0.126 118.339 118.700 -0.811 0.000 2.069 444 N HA -0.239 4.500 4.740 -0.002 0.000 0.191 444 N C 2.033 177.370 175.510 -0.288 0.000 1.031 444 N CA 1.846 54.580 53.050 -0.528 0.000 0.852 444 N CB -0.004 38.308 38.487 -0.292 0.000 1.018 444 N HN 0.379 nan 8.380 nan 0.000 0.423 445 S N -0.343 115.191 115.700 -0.277 0.000 2.368 445 S HA -0.098 4.370 4.470 -0.002 0.000 0.224 445 S C 1.979 176.383 174.600 -0.326 0.000 1.029 445 S CA 0.795 58.853 58.200 -0.237 0.000 0.988 445 S CB -0.693 62.392 63.200 -0.192 0.000 0.838 445 S HN 0.211 nan 8.310 nan 0.000 0.462 446 L N 1.607 122.572 121.223 -0.430 0.000 2.012 446 L HA -0.081 4.257 4.340 -0.002 0.000 0.210 446 L C 2.960 179.232 176.870 -0.996 0.000 1.073 446 L CA 1.349 55.745 54.840 -0.740 0.000 0.748 446 L CB -1.219 40.420 42.059 -0.700 0.000 0.891 446 L HN 0.454 nan 8.230 nan 0.000 0.431 447 C N -1.452 117.528 119.300 -0.533 0.000 2.429 447 C HA -0.175 4.283 4.460 -0.002 0.000 0.277 447 C C 2.800 177.775 174.990 -0.025 0.000 1.262 447 C CA 0.530 59.471 59.018 -0.128 0.000 1.733 447 C CB -0.665 27.204 27.740 0.215 0.000 2.010 447 C HN 0.498 nan 8.230 nan 0.000 0.483 448 M N 0.973 120.516 119.600 -0.095 0.000 2.175 448 M HA -0.015 4.464 4.480 -0.002 0.000 0.264 448 M C 2.428 178.680 176.300 -0.080 0.000 1.063 448 M CA 1.754 57.020 55.300 -0.056 0.000 1.119 448 M CB -1.667 30.886 32.600 -0.078 0.000 1.377 448 M HN 0.398 nan 8.290 nan 0.000 0.415 449 A N -1.048 121.668 122.820 -0.174 0.000 2.015 449 A HA -0.151 4.167 4.320 -0.002 0.000 0.219 449 A C 1.889 179.456 177.584 -0.027 0.000 1.163 449 A CA 0.862 52.808 52.037 -0.152 0.000 0.646 449 A CB -0.887 17.981 19.000 -0.219 0.000 0.806 449 A HN 0.570 nan 8.150 nan 0.000 0.448 450 W N 0.081 121.367 121.300 -0.023 0.000 2.402 450 W HA -0.016 4.642 4.660 -0.003 0.000 0.286 450 W C 1.764 178.261 176.519 -0.037 0.000 1.221 450 W CA 0.502 57.839 57.345 -0.013 0.000 1.257 450 W CB -1.035 28.437 29.460 0.020 0.000 1.120 450 W HN 0.290 nan 8.180 nan 0.000 0.551 451 L N -0.540 120.785 121.223 0.169 0.000 2.265 451 L HA -0.148 4.191 4.340 -0.002 0.000 0.215 451 L C 1.845 178.697 176.870 -0.029 0.000 1.117 451 L CA 0.702 55.581 54.840 0.064 0.000 0.782 451 L CB -0.621 41.453 42.059 0.026 0.000 0.914 451 L HN -0.249 nan 8.230 nan 0.000 0.441 452 V N -1.567 118.297 119.914 -0.083 0.000 3.380 452 V HA 0.094 4.213 4.120 -0.002 0.000 0.307 452 V C 0.628 176.658 176.094 -0.107 0.000 1.434 452 V CA -0.220 61.920 62.300 -0.267 0.000 1.075 452 V CB 0.056 31.634 31.823 -0.408 0.000 0.954 452 V HN 0.258 nan 8.190 nan 0.000 0.444 453 D N -0.159 120.241 120.400 0.001 0.000 2.443 453 D HA -0.101 4.538 4.640 -0.002 0.000 0.234 453 D C 0.973 177.295 176.300 0.037 0.000 1.172 453 D CA 0.634 54.650 54.000 0.026 0.000 0.878 453 D CB 0.800 41.674 40.800 0.124 0.000 1.204 453 D HN 0.514 nan 8.370 nan 0.000 0.453 454 H N 0.324 119.464 119.070 0.117 0.000 2.423 454 H HA 0.015 4.569 4.556 -0.003 0.000 0.297 454 H C 0.346 175.702 175.328 0.046 0.000 1.075 454 H CA 0.330 56.434 56.048 0.093 0.000 1.342 454 H CB 0.407 30.216 29.762 0.078 0.000 1.395 454 H HN 0.019 nan 8.280 nan 0.000 0.530 455 V N 1.841 121.824 119.914 0.115 0.000 2.385 455 V HA -0.093 4.025 4.120 -0.002 0.000 0.269 455 V C 0.722 176.774 176.094 -0.071 0.000 1.043 455 V CA -0.077 62.191 62.300 -0.053 0.000 0.906 455 V CB 0.545 32.235 31.823 -0.222 0.000 0.995 455 V HN 0.369 nan 8.190 nan 0.000 0.467 456 Y N 5.766 125.976 120.300 -0.149 0.000 2.139 456 Y HA -0.335 4.215 4.550 -0.001 0.000 0.282 456 Y C 2.204 178.012 175.900 -0.154 0.000 1.179 456 Y CA 2.363 60.395 58.100 -0.113 0.000 1.161 456 Y CB -0.002 38.391 38.460 -0.113 0.000 0.970 456 Y HN 0.626 nan 8.280 nan 0.000 0.511 457 A N 0.273 122.879 122.820 -0.357 0.000 2.070 457 A HA -0.147 4.172 4.320 -0.002 0.000 0.220 457 A C 2.079 179.472 177.584 -0.317 0.000 1.159 457 A CA 1.715 53.501 52.037 -0.418 0.000 0.656 457 A CB -0.816 17.871 19.000 -0.522 0.000 0.800 457 A HN 0.550 nan 8.150 nan 0.000 0.453 458 I N -0.341 120.077 120.570 -0.252 0.000 2.235 458 I HA -0.136 4.033 4.170 -0.002 0.000 0.241 458 I C 2.488 178.514 176.117 -0.153 0.000 1.085 458 I CA 1.149 62.360 61.300 -0.147 0.000 1.378 458 I CB -1.358 36.610 38.000 -0.054 0.000 1.076 458 I HN 0.359 nan 8.210 nan 0.000 0.415 459 R N 0.480 120.886 120.500 -0.156 0.000 2.117 459 R HA -0.210 4.129 4.340 -0.002 0.000 0.243 459 R C 2.124 178.310 176.300 -0.190 0.000 1.143 459 R CA 1.356 57.390 56.100 -0.109 0.000 0.968 459 R CB -0.337 29.927 30.300 -0.060 0.000 0.863 459 R HN 0.474 nan 8.270 nan 0.000 0.444 460 E N 0.604 120.530 120.200 -0.456 0.000 2.072 460 E HA -0.117 4.231 4.350 -0.002 0.000 0.190 460 E C 1.925 178.398 176.600 -0.212 0.000 0.982 460 E CA 0.985 57.118 56.400 -0.445 0.000 0.803 460 E CB 0.063 29.284 29.700 -0.799 0.000 0.755 460 E HN 0.331 nan 8.360 nan 0.000 0.453 461 A N 1.158 123.867 122.820 -0.185 0.000 1.930 461 A HA -0.021 4.297 4.320 -0.002 0.000 0.217 461 A C 2.333 179.883 177.584 -0.057 0.000 1.175 461 A CA 1.552 53.524 52.037 -0.108 0.000 0.627 461 A CB -0.484 18.447 19.000 -0.116 0.000 0.815 461 A HN 0.343 nan 8.150 nan 0.000 0.443 462 A N -1.001 121.799 122.820 -0.033 0.000 1.969 462 A HA -0.042 4.277 4.320 -0.002 0.000 0.218 462 A C 2.257 179.906 177.584 0.109 0.000 1.169 462 A CA 2.165 54.264 52.037 0.102 0.000 0.635 462 A CB -1.059 18.061 19.000 0.201 0.000 0.810 462 A HN 0.417 nan 8.150 nan 0.000 0.445 463 T N 0.161 114.747 114.554 0.054 0.000 2.643 463 T HA -0.147 4.201 4.350 -0.002 0.000 0.264 463 T C 2.333 177.071 174.700 0.064 0.000 1.045 463 T CA 2.110 64.252 62.100 0.070 0.000 1.155 463 T CB -0.422 68.486 68.868 0.068 0.000 0.863 463 T HN 0.756 nan 8.240 nan 0.000 0.420 464 S N 1.754 117.471 115.700 0.030 0.000 2.507 464 S HA -0.089 4.379 4.470 -0.002 0.000 0.235 464 S C 1.871 176.493 174.600 0.038 0.000 0.988 464 S CA 1.091 59.306 58.200 0.026 0.000 0.944 464 S CB -0.724 62.476 63.200 -0.000 0.000 0.762 464 S HN 0.546 nan 8.310 nan 0.000 0.526 465 N N 1.187 119.924 118.700 0.061 0.000 2.216 465 N HA -0.028 4.711 4.740 -0.002 0.000 0.183 465 N C 1.807 177.387 175.510 0.118 0.000 1.017 465 N CA 1.262 54.366 53.050 0.091 0.000 0.861 465 N CB -0.253 38.323 38.487 0.148 0.000 0.986 465 N HN 0.477 nan 8.380 nan 0.000 0.428 466 L N 1.309 122.619 121.223 0.146 0.000 2.079 466 L HA -0.162 4.177 4.340 -0.002 0.000 0.210 466 L C 2.744 179.694 176.870 0.134 0.000 1.081 466 L CA 1.152 56.096 54.840 0.173 0.000 0.752 466 L CB -0.465 41.687 42.059 0.156 0.000 0.896 466 L HN 0.217 nan 8.230 nan 0.000 0.433 467 K N 0.840 121.291 120.400 0.086 0.000 2.032 467 K HA -0.225 4.094 4.320 -0.002 0.000 0.209 467 K C 2.147 178.756 176.600 0.015 0.000 1.048 467 K CA 1.633 57.954 56.287 0.057 0.000 0.927 467 K CB 0.035 32.559 32.500 0.040 0.000 0.712 467 K HN 0.194 nan 8.250 nan 0.000 0.441 468 K N 0.494 120.887 120.400 -0.012 0.000 2.147 468 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 468 K C 2.107 178.600 176.600 -0.177 0.000 1.049 468 K CA 1.067 57.307 56.287 -0.079 0.000 0.936 468 K CB -0.031 32.428 32.500 -0.068 0.000 0.722 468 K HN 0.155 nan 8.250 nan 0.000 0.446 469 L N 0.253 121.393 121.223 -0.138 0.000 2.027 469 L HA -0.171 4.167 4.340 -0.002 0.000 0.206 469 L C 2.212 178.902 176.870 -0.300 0.000 1.074 469 L CA 0.878 55.524 54.840 -0.324 0.000 0.745 469 L CB -0.428 41.603 42.059 -0.047 0.000 0.898 469 L HN -0.020 nan 8.230 nan 0.000 0.433 470 V N -0.206 119.764 119.914 0.094 0.000 2.490 470 V HA -0.254 3.865 4.120 -0.002 0.000 0.250 470 V C 2.287 178.381 176.094 0.001 0.000 1.061 470 V CA 1.595 64.015 62.300 0.200 0.000 1.064 470 V CB -0.534 31.425 31.823 0.227 0.000 0.670 470 V HN 0.454 nan 8.190 nan 0.000 0.461 471 E N -0.131 120.017 120.200 -0.087 0.000 2.153 471 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 471 E C 2.270 178.751 176.600 -0.199 0.000 0.988 471 E CA 1.044 57.377 56.400 -0.111 0.000 0.811 471 E CB -0.036 29.601 29.700 -0.104 0.000 0.746 471 E HN 0.594 nan 8.360 nan 0.000 0.466 472 K N -0.303 119.855 120.400 -0.403 0.000 2.099 472 K HA 0.009 4.328 4.320 -0.002 0.000 0.203 472 K C 1.641 177.966 176.600 -0.458 0.000 1.047 472 K CA 0.734 56.692 56.287 -0.548 0.000 0.963 472 K CB 0.089 32.027 32.500 -0.936 0.000 0.759 472 K HN 0.088 nan 8.250 nan 0.000 0.451 473 F N 0.565 120.274 119.950 -0.401 0.000 2.698 473 F HA 0.258 4.784 4.527 -0.003 0.000 0.295 473 F C 1.084 176.798 175.800 -0.143 0.000 1.124 473 F CA 0.109 57.812 58.000 -0.496 0.000 1.426 473 F CB -0.039 38.150 39.000 -1.351 0.000 1.120 473 F HN 0.128 nan 8.300 nan 0.000 0.583 474 G N 1.050 109.939 108.800 0.148 0.000 2.650 474 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.686 474 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.686 474 G C 0.731 175.807 174.900 0.294 0.000 1.205 474 G CA -0.289 44.924 45.100 0.189 0.000 0.781 474 G HN 0.250 nan 8.290 nan 0.000 0.648 475 K N 0.107 120.626 120.400 0.197 0.000 2.209 475 K HA -0.087 4.231 4.320 -0.002 0.000 0.204 475 K C 1.681 178.396 176.600 0.191 0.000 1.048 475 K CA 2.010 58.405 56.287 0.180 0.000 0.940 475 K CB -0.046 32.523 32.500 0.116 0.000 0.729 475 K HN 0.603 nan 8.250 nan 0.000 0.451 476 E N 1.247 121.565 120.200 0.196 0.000 2.031 476 E HA -0.218 4.130 4.350 -0.002 0.000 0.193 476 E C 1.900 178.616 176.600 0.193 0.000 0.994 476 E CA 1.290 57.801 56.400 0.185 0.000 0.800 476 E CB -0.834 28.960 29.700 0.157 0.000 0.752 476 E HN 0.584 nan 8.360 nan 0.000 0.447 477 W N 2.509 123.844 121.300 0.058 0.000 2.325 477 W HA -0.213 4.445 4.660 -0.002 0.000 0.299 477 W C 2.433 178.977 176.519 0.042 0.000 1.215 477 W CA 2.603 59.969 57.345 0.036 0.000 1.244 477 W CB -0.276 29.217 29.460 0.055 0.000 1.140 477 W HN 0.102 nan 8.180 nan 0.000 0.523 478 A N -0.558 122.221 122.820 -0.069 0.000 1.898 478 A HA -0.276 4.043 4.320 -0.002 0.000 0.216 478 A C 1.856 179.296 177.584 -0.240 0.000 1.181 478 A CA 2.024 53.864 52.037 -0.328 0.000 0.620 478 A CB -1.506 17.508 19.000 0.023 0.000 0.819 478 A HN 0.615 nan 8.150 nan 0.000 0.442 479 H N 0.217 119.186 119.070 -0.169 0.000 2.421 479 H HA 0.071 4.625 4.556 -0.003 0.000 0.298 479 H C 1.938 177.119 175.328 -0.245 0.000 1.087 479 H CA 1.656 57.592 56.048 -0.187 0.000 1.330 479 H CB -0.284 29.395 29.762 -0.138 0.000 1.388 479 H HN 0.377 nan 8.280 nan 0.000 0.526 480 A N -0.671 121.874 122.820 -0.458 0.000 1.831 480 A HA -0.056 4.263 4.320 -0.002 0.000 0.213 480 A C 2.533 179.870 177.584 -0.411 0.000 1.223 480 A CA 1.761 53.515 52.037 -0.472 0.000 0.604 480 A CB -0.934 17.882 19.000 -0.305 0.000 0.878 480 A HN 0.511 nan 8.150 nan 0.000 0.450 481 T N 0.243 114.495 114.554 -0.502 0.000 2.735 481 T HA -0.001 4.347 4.350 -0.002 0.000 0.256 481 T C 1.869 176.345 174.700 -0.374 0.000 1.042 481 T CA 1.405 63.236 62.100 -0.448 0.000 1.147 481 T CB -0.229 68.279 68.868 -0.600 0.000 0.865 481 T HN 0.214 nan 8.240 nan 0.000 0.421 482 I N 0.881 121.155 120.570 -0.492 0.000 2.270 482 I HA 0.072 4.241 4.170 -0.002 0.000 0.239 482 I C 2.450 178.467 176.117 -0.167 0.000 1.080 482 I CA 0.920 62.043 61.300 -0.295 0.000 1.383 482 I CB -1.285 36.519 38.000 -0.327 0.000 1.097 482 I HN 0.211 nan 8.210 nan 0.000 0.420 483 I N 1.390 121.866 120.570 -0.156 0.000 2.194 483 I HA -0.247 3.921 4.170 -0.002 0.000 0.246 483 I C -0.367 175.714 176.117 -0.061 0.000 1.093 483 I CA 1.891 63.150 61.300 -0.067 0.000 1.355 483 I CB -1.712 36.284 38.000 -0.007 0.000 1.046 483 I HN 0.170 nan 8.210 nan 0.000 0.413 484 P HA -0.166 nan 4.420 nan 0.000 0.216 484 P C 1.333 178.594 177.300 -0.065 0.000 1.153 484 P CA 1.533 64.586 63.100 -0.079 0.000 0.848 484 P CB -0.025 31.607 31.700 -0.113 0.000 0.787 485 K N -0.685 119.670 120.400 -0.077 0.000 2.209 485 K HA -0.057 4.261 4.320 -0.002 0.000 0.204 485 K C 1.867 178.439 176.600 -0.048 0.000 1.048 485 K CA 0.952 57.201 56.287 -0.063 0.000 0.940 485 K CB -0.699 31.761 32.500 -0.067 0.000 0.729 485 K HN 0.006 nan 8.250 nan 0.000 0.451 486 V N 1.441 121.332 119.914 -0.039 0.000 2.453 486 V HA -0.167 3.952 4.120 -0.002 0.000 0.247 486 V C 1.986 178.067 176.094 -0.023 0.000 1.048 486 V CA 1.367 63.654 62.300 -0.023 0.000 1.049 486 V CB -0.351 31.467 31.823 -0.007 0.000 0.672 486 V HN 0.296 nan 8.190 nan 0.000 0.457 487 L N 0.020 121.231 121.223 -0.022 0.000 2.291 487 L HA -0.069 4.270 4.340 -0.002 0.000 0.214 487 L C 2.705 179.563 176.870 -0.021 0.000 1.120 487 L CA 1.075 55.906 54.840 -0.015 0.000 0.799 487 L CB -0.789 41.268 42.059 -0.004 0.000 0.925 487 L HN 0.373 nan 8.230 nan 0.000 0.446 488 A N 0.549 123.352 122.820 -0.029 0.000 1.883 488 A HA -0.242 4.076 4.320 -0.002 0.000 0.217 488 A C 2.232 179.801 177.584 -0.026 0.000 1.186 488 A CA 1.717 53.736 52.037 -0.030 0.000 0.624 488 A CB -0.498 18.478 19.000 -0.040 0.000 0.822 488 A HN 0.368 nan 8.150 nan 0.000 0.444 489 M N 1.047 120.627 119.600 -0.034 0.000 2.539 489 M HA -0.128 4.350 4.480 -0.002 0.000 0.261 489 M C 2.165 178.457 176.300 -0.013 0.000 1.069 489 M CA 1.317 56.600 55.300 -0.027 0.000 1.081 489 M CB -0.549 32.023 32.600 -0.046 0.000 1.412 489 M HN 0.680 nan 8.290 nan 0.000 0.482 490 S N 0.091 115.779 115.700 -0.021 0.000 2.399 490 S HA -0.073 4.395 4.470 -0.002 0.000 0.231 490 S C 1.865 176.459 174.600 -0.010 0.000 1.022 490 S CA 1.220 59.407 58.200 -0.023 0.000 0.983 490 S CB -0.842 62.344 63.200 -0.023 0.000 0.803 490 S HN 0.558 nan 8.310 nan 0.000 0.480 491 G N 0.701 109.499 108.800 -0.003 0.000 3.042 491 G HA2 0.087 4.046 3.960 -0.002 0.000 0.212 491 G HA3 0.087 4.046 3.960 -0.002 0.000 0.212 491 G C 0.115 175.026 174.900 0.018 0.000 1.166 491 G CA -0.196 44.906 45.100 0.004 0.000 0.767 491 G HN 0.487 nan 8.290 nan 0.000 0.546 492 D N 1.467 121.886 120.400 0.031 0.000 2.487 492 D HA 0.020 4.658 4.640 -0.002 0.000 0.243 492 D C -0.642 175.697 176.300 0.064 0.000 1.154 492 D CA -1.376 52.664 54.000 0.067 0.000 0.876 492 D CB 1.872 42.747 40.800 0.126 0.000 1.161 492 D HN 0.057 nan 8.370 nan 0.000 0.478 493 P HA -0.180 nan 4.420 nan 0.000 0.217 493 P C 0.548 177.878 177.300 0.049 0.000 1.151 493 P CA 0.737 63.864 63.100 0.044 0.000 0.849 493 P CB 0.144 31.869 31.700 0.040 0.000 0.787 494 N N -0.113 118.614 118.700 0.044 0.000 2.430 494 N HA -0.035 4.703 4.740 -0.002 0.000 0.265 494 N C 1.113 176.646 175.510 0.037 0.000 1.100 494 N CA -0.290 52.763 53.050 0.005 0.000 0.961 494 N CB 0.525 38.890 38.487 -0.204 0.000 1.075 494 N HN 0.009 nan 8.380 nan 0.000 0.478 495 Y N 4.157 124.399 120.300 -0.098 0.000 2.333 495 Y HA -0.014 4.540 4.550 0.007 0.000 0.290 495 Y C 1.544 177.391 175.900 -0.088 0.000 1.144 495 Y CA 0.934 58.980 58.100 -0.089 0.000 1.228 495 Y CB -0.506 37.901 38.460 -0.088 0.000 0.985 495 Y HN 0.516 nan 8.280 nan 0.000 0.542 496 L N -0.120 120.722 121.223 -0.635 0.000 2.191 496 L HA -0.185 4.153 4.340 -0.002 0.000 0.212 496 L C 2.276 179.049 176.870 -0.161 0.000 1.103 496 L CA 1.759 56.273 54.840 -0.544 0.000 0.769 496 L CB -0.625 41.192 42.059 -0.403 0.000 0.908 496 L HN 0.405 nan 8.230 nan 0.000 0.438 497 H N -1.457 117.542 119.070 -0.119 0.000 2.399 497 H HA -0.021 4.535 4.556 -0.000 0.000 0.300 497 H C 2.361 177.621 175.328 -0.114 0.000 1.048 497 H CA 0.278 56.279 56.048 -0.078 0.000 1.370 497 H CB 0.295 30.035 29.762 -0.037 0.000 1.428 497 H HN 0.083 nan 8.280 nan 0.000 0.534 498 R N 0.741 121.250 120.500 0.015 0.000 2.117 498 R HA -0.159 4.179 4.340 -0.002 0.000 0.243 498 R C 2.112 178.300 176.300 -0.187 0.000 1.143 498 R CA 1.625 57.689 56.100 -0.059 0.000 0.968 498 R CB -0.039 30.241 30.300 -0.032 0.000 0.863 498 R HN 0.322 nan 8.270 nan 0.000 0.444 499 M N -1.129 118.294 119.600 -0.294 0.000 2.254 499 M HA -0.094 4.384 4.480 -0.002 0.000 0.265 499 M C 1.865 177.609 176.300 -0.926 0.000 1.066 499 M CA 1.480 56.402 55.300 -0.629 0.000 1.123 499 M CB 0.049 32.276 32.600 -0.622 0.000 1.388 499 M HN 0.152 nan 8.290 nan 0.000 0.425 500 T N 0.132 114.455 114.554 -0.385 0.000 2.759 500 T HA -0.143 4.206 4.350 -0.002 0.000 0.269 500 T C 1.772 176.401 174.700 -0.118 0.000 1.042 500 T CA 1.910 63.945 62.100 -0.108 0.000 1.140 500 T CB -0.468 68.434 68.868 0.056 0.000 0.864 500 T HN 0.395 nan 8.240 nan 0.000 0.455 501 T N 2.198 116.664 114.554 -0.145 0.000 2.720 501 T HA -0.008 4.341 4.350 -0.002 0.000 0.268 501 T C 1.890 176.525 174.700 -0.108 0.000 1.037 501 T CA 0.988 63.032 62.100 -0.095 0.000 1.144 501 T CB -0.432 68.387 68.868 -0.083 0.000 0.864 501 T HN 0.284 nan 8.240 nan 0.000 0.444 502 L N -0.311 120.769 121.223 -0.238 0.000 2.217 502 L HA 0.028 4.367 4.340 -0.002 0.000 0.211 502 L C 2.086 178.937 176.870 -0.032 0.000 1.107 502 L CA 0.775 55.504 54.840 -0.185 0.000 0.783 502 L CB -0.388 41.502 42.059 -0.281 0.000 0.919 502 L HN 0.227 nan 8.230 nan 0.000 0.442 503 F N -1.156 118.806 119.950 0.019 0.000 2.293 503 F HA -0.109 4.417 4.527 -0.003 0.000 0.297 503 F C 2.515 178.329 175.800 0.024 0.000 1.089 503 F CA 0.122 58.138 58.000 0.028 0.000 1.377 503 F CB -1.468 37.554 39.000 0.038 0.000 1.051 503 F HN 0.094 nan 8.300 nan 0.000 0.511 504 C N 0.181 119.586 119.300 0.175 0.000 2.466 504 C HA -0.079 4.379 4.460 -0.002 0.000 0.278 504 C C 2.884 177.926 174.990 0.086 0.000 1.288 504 C CA 0.369 59.453 59.018 0.111 0.000 1.722 504 C CB -1.133 26.651 27.740 0.072 0.000 2.017 504 C HN 0.381 nan 8.230 nan 0.000 0.488 505 I N 1.740 122.350 120.570 0.066 0.000 2.286 505 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 505 I C 2.142 178.301 176.117 0.070 0.000 1.115 505 I CA 1.664 62.997 61.300 0.055 0.000 1.392 505 I CB -0.662 37.358 38.000 0.032 0.000 1.065 505 I HN 0.494 nan 8.210 nan 0.000 0.418 506 N N 0.100 118.859 118.700 0.098 0.000 2.061 506 N HA -0.184 4.555 4.740 -0.002 0.000 0.193 506 N C 1.864 177.425 175.510 0.085 0.000 1.030 506 N CA 1.209 54.321 53.050 0.104 0.000 0.856 506 N CB -0.096 38.483 38.487 0.154 0.000 1.023 506 N HN 0.099 nan 8.380 nan 0.000 0.424 507 V N 1.227 121.195 119.914 0.090 0.000 2.379 507 V HA -0.111 4.008 4.120 -0.002 0.000 0.245 507 V C 2.062 178.194 176.094 0.064 0.000 1.044 507 V CA 1.254 63.596 62.300 0.071 0.000 1.036 507 V CB -0.296 31.572 31.823 0.074 0.000 0.664 507 V HN 0.272 nan 8.190 nan 0.000 0.453 508 L N 0.535 121.798 121.223 0.067 0.000 2.109 508 L HA -0.111 4.228 4.340 -0.002 0.000 0.207 508 L C 2.706 179.610 176.870 0.057 0.000 1.086 508 L CA 1.554 56.432 54.840 0.064 0.000 0.760 508 L CB -0.715 41.382 42.059 0.063 0.000 0.910 508 L HN 0.532 nan 8.230 nan 0.000 0.437 509 S N -0.372 115.360 115.700 0.052 0.000 2.420 509 S HA -0.247 4.222 4.470 -0.002 0.000 0.237 509 S C 1.643 176.267 174.600 0.040 0.000 1.023 509 S CA 1.447 59.674 58.200 0.044 0.000 0.991 509 S CB -0.413 62.812 63.200 0.042 0.000 0.792 509 S HN 0.526 nan 8.310 nan 0.000 0.488 510 E N 0.607 120.832 120.200 0.042 0.000 2.152 510 E HA -0.027 4.321 4.350 -0.002 0.000 0.192 510 E C 1.734 178.354 176.600 0.034 0.000 0.983 510 E CA 1.386 57.807 56.400 0.035 0.000 0.818 510 E CB -0.039 29.681 29.700 0.034 0.000 0.758 510 E HN 0.723 nan 8.360 nan 0.000 0.467 511 V N -3.404 116.534 119.914 0.041 0.000 3.346 511 V HA 0.195 4.313 4.120 -0.002 0.000 0.309 511 V C 1.308 177.435 176.094 0.055 0.000 1.457 511 V CA -0.314 62.012 62.300 0.043 0.000 1.069 511 V CB -0.070 31.778 31.823 0.043 0.000 0.944 511 V HN 0.186 nan 8.190 nan 0.000 0.449 512 C N 1.166 120.499 119.300 0.054 0.000 2.674 512 C HA 0.686 5.145 4.460 -0.002 0.000 0.276 512 C C 1.677 176.693 174.990 0.044 0.000 1.300 512 C CA 0.575 59.629 59.018 0.059 0.000 1.732 512 C CB -0.746 27.031 27.740 0.062 0.000 2.076 512 C HN 1.136 nan 8.230 nan 0.000 0.548 513 G N 0.158 108.978 108.800 0.034 0.000 2.728 513 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.294 513 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.294 513 G C 0.330 175.238 174.900 0.014 0.000 1.342 513 G CA 0.285 45.399 45.100 0.023 0.000 0.866 513 G HN 0.284 nan 8.290 nan 0.000 0.534 514 Q N -1.173 118.631 119.800 0.007 0.000 2.020 514 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 514 Q C 2.122 178.112 176.000 -0.016 0.000 0.982 514 Q CA 1.961 57.762 55.803 -0.003 0.000 0.838 514 Q CB -0.224 28.511 28.738 -0.004 0.000 0.899 514 Q HN 0.669 nan 8.270 nan 0.000 0.423 515 D N 0.037 120.425 120.400 -0.020 0.000 2.097 515 D HA -0.147 4.491 4.640 -0.002 0.000 0.195 515 D C 1.986 178.246 176.300 -0.066 0.000 0.989 515 D CA 1.160 55.135 54.000 -0.042 0.000 0.827 515 D CB -0.073 40.707 40.800 -0.032 0.000 0.966 515 D HN 0.316 nan 8.370 nan 0.000 0.456 516 I N 0.440 120.992 120.570 -0.030 0.000 2.315 516 I HA -0.204 3.964 4.170 -0.002 0.000 0.248 516 I C 2.442 178.558 176.117 -0.000 0.000 1.117 516 I CA 0.820 62.118 61.300 -0.003 0.000 1.404 516 I CB -0.309 37.715 38.000 0.040 0.000 1.071 516 I HN -0.018 nan 8.210 nan 0.000 0.419 517 T N 0.291 114.845 114.554 0.000 0.000 2.708 517 T HA -0.162 4.187 4.350 -0.002 0.000 0.266 517 T C 1.912 176.596 174.700 -0.027 0.000 1.037 517 T CA 2.116 64.219 62.100 0.005 0.000 1.146 517 T CB -0.366 68.508 68.868 0.011 0.000 0.865 517 T HN 0.373 nan 8.240 nan 0.000 0.435 518 T N 1.938 116.461 114.554 -0.052 0.000 2.622 518 T HA -0.104 4.244 4.350 -0.002 0.000 0.266 518 T C 2.006 176.629 174.700 -0.129 0.000 1.047 518 T CA 1.269 63.326 62.100 -0.072 0.000 1.159 518 T CB -0.238 68.589 68.868 -0.069 0.000 0.863 518 T HN 0.344 nan 8.240 nan 0.000 0.422 519 K N 0.038 120.297 120.400 -0.236 0.000 1.987 519 K HA -0.142 4.177 4.320 -0.002 0.000 0.216 519 K C 2.168 178.503 176.600 -0.442 0.000 1.051 519 K CA 1.652 57.657 56.287 -0.470 0.000 0.942 519 K CB -0.120 31.849 32.500 -0.886 0.000 0.722 519 K HN 0.489 nan 8.250 nan 0.000 0.444 520 H N -1.690 117.352 119.070 -0.046 0.000 2.652 520 H HA 0.194 4.748 4.556 -0.003 0.000 0.274 520 H C 1.408 176.737 175.328 0.001 0.000 1.021 520 H CA 0.442 56.482 56.048 -0.013 0.000 1.187 520 H CB 0.674 30.438 29.762 0.003 0.000 1.505 520 H HN 0.255 nan 8.280 nan 0.000 0.530 521 M N -0.674 118.963 119.600 0.062 0.000 2.879 521 M HA 0.030 4.508 4.480 -0.002 0.000 0.241 521 M C 2.026 178.336 176.300 0.016 0.000 1.523 521 M CA 0.203 55.530 55.300 0.045 0.000 1.195 521 M CB 0.136 32.763 32.600 0.045 0.000 1.277 521 M HN 0.043 nan 8.290 nan 0.000 0.557 522 L N 2.431 123.654 121.223 -0.001 0.000 2.013 522 L HA -0.109 4.230 4.340 -0.002 0.000 0.212 522 L C -0.903 175.964 176.870 -0.006 0.000 1.073 522 L CA 2.502 57.338 54.840 -0.006 0.000 0.753 522 L CB -1.465 40.584 42.059 -0.015 0.000 0.890 522 L HN 0.035 nan 8.230 nan 0.000 0.432 523 P HA -0.139 nan 4.420 nan 0.000 0.216 523 P C 1.616 178.915 177.300 -0.001 0.000 1.153 523 P CA 1.946 65.042 63.100 -0.007 0.000 0.858 523 P CB -0.201 31.494 31.700 -0.007 0.000 0.789 524 T N -0.755 113.801 114.554 0.003 0.000 2.746 524 T HA -0.101 4.248 4.350 -0.002 0.000 0.267 524 T C 1.809 176.505 174.700 -0.008 0.000 1.039 524 T CA 1.376 63.476 62.100 0.000 0.000 1.142 524 T CB -0.998 67.873 68.868 0.004 0.000 0.866 524 T HN -0.108 nan 8.240 nan 0.000 0.444 525 V N 1.702 121.613 119.914 -0.006 0.000 2.261 525 V HA -0.128 3.990 4.120 -0.002 0.000 0.246 525 V C 2.498 178.588 176.094 -0.006 0.000 1.047 525 V CA 1.556 63.850 62.300 -0.009 0.000 1.015 525 V CB -0.796 31.027 31.823 -0.000 0.000 0.642 525 V HN 0.439 nan 8.190 nan 0.000 0.446 526 L N -0.351 120.871 121.223 -0.002 0.000 2.141 526 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 526 L C 2.697 179.566 176.870 -0.001 0.000 1.094 526 L CA 1.487 56.327 54.840 0.000 0.000 0.763 526 L CB -0.578 41.481 42.059 0.000 0.000 0.908 526 L HN 0.269 nan 8.230 nan 0.000 0.437 527 R N 0.434 120.932 120.500 -0.004 0.000 2.189 527 R HA -0.057 4.281 4.340 -0.002 0.000 0.218 527 R C 2.002 178.297 176.300 -0.008 0.000 1.074 527 R CA 0.800 56.897 56.100 -0.005 0.000 0.991 527 R CB 0.023 30.320 30.300 -0.004 0.000 0.883 527 R HN 0.340 nan 8.270 nan 0.000 0.457 528 M N -0.404 119.188 119.600 -0.014 0.000 2.618 528 M HA 0.102 4.581 4.480 -0.002 0.000 0.240 528 M C 1.917 178.205 176.300 -0.019 0.000 1.123 528 M CA 0.412 55.699 55.300 -0.022 0.000 1.060 528 M CB 0.450 33.027 32.600 -0.038 0.000 1.535 528 M HN 0.168 nan 8.290 nan 0.000 0.507 529 A N 0.584 123.400 122.820 -0.007 0.000 2.070 529 A HA -0.009 4.310 4.320 -0.002 0.000 0.220 529 A C 1.811 179.398 177.584 0.004 0.000 1.159 529 A CA 1.544 53.584 52.037 0.004 0.000 0.656 529 A CB -0.858 18.149 19.000 0.012 0.000 0.800 529 A HN 0.533 nan 8.150 nan 0.000 0.453 530 G N -0.320 108.479 108.800 -0.001 0.000 4.294 530 G HA2 0.320 4.279 3.960 -0.002 0.000 0.301 530 G HA3 0.320 4.279 3.960 -0.002 0.000 0.301 530 G C -0.442 174.454 174.900 -0.007 0.000 1.321 530 G CA -0.158 44.942 45.100 -0.000 0.000 1.190 530 G HN 0.369 nan 8.290 nan 0.000 0.600 531 D N 1.189 121.581 120.400 -0.013 0.000 2.256 531 D HA 0.166 4.805 4.640 -0.002 0.000 0.250 531 D C -1.103 175.186 176.300 -0.019 0.000 1.093 531 D CA -1.610 52.377 54.000 -0.020 0.000 0.882 531 D CB 2.699 43.478 40.800 -0.034 0.000 1.185 531 D HN 0.040 nan 8.370 nan 0.000 0.437 532 P HA -0.052 nan 4.420 nan 0.000 0.225 532 P C 0.443 177.722 177.300 -0.035 0.000 1.148 532 P CA 0.316 63.402 63.100 -0.023 0.000 0.779 532 P CB 0.375 32.060 31.700 -0.024 0.000 0.780 533 V N 0.659 120.545 119.914 -0.046 0.000 2.394 533 V HA 0.381 4.499 4.120 -0.002 0.000 0.282 533 V C 1.678 177.733 176.094 -0.065 0.000 1.031 533 V CA -0.042 62.215 62.300 -0.072 0.000 0.881 533 V CB 1.000 32.763 31.823 -0.101 0.000 0.982 533 V HN -0.017 nan 8.190 nan 0.000 0.451 534 A N 4.006 126.802 122.820 -0.040 0.000 1.972 534 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 534 A C 1.805 179.289 177.584 -0.166 0.000 1.169 534 A CA 2.078 54.117 52.037 0.004 0.000 0.635 534 A CB -0.607 18.460 19.000 0.112 0.000 0.810 534 A HN 0.881 nan 8.150 nan 0.000 0.446 535 N N -0.046 118.511 118.700 -0.238 0.000 2.223 535 N HA -0.095 4.644 4.740 -0.002 0.000 0.185 535 N C 1.367 176.403 175.510 -0.789 0.000 1.016 535 N CA 1.458 54.104 53.050 -0.674 0.000 0.863 535 N CB -0.334 38.122 38.487 -0.051 0.000 0.983 535 N HN 0.293 nan 8.380 nan 0.000 0.429 536 V N 0.843 120.552 119.914 -0.342 0.000 2.379 536 V HA -0.120 3.999 4.120 -0.002 0.000 0.245 536 V C 2.199 178.135 176.094 -0.262 0.000 1.044 536 V CA 1.409 63.549 62.300 -0.267 0.000 1.036 536 V CB -0.414 31.337 31.823 -0.121 0.000 0.664 536 V HN 0.256 nan 8.190 nan 0.000 0.453 537 R N 0.240 120.622 120.500 -0.196 0.000 2.091 537 R HA -0.171 4.167 4.340 -0.002 0.000 0.238 537 R C 2.287 178.589 176.300 0.003 0.000 1.136 537 R CA 2.093 58.153 56.100 -0.066 0.000 0.959 537 R CB -0.498 29.808 30.300 0.010 0.000 0.856 537 R HN 0.733 nan 8.270 nan 0.000 0.437 538 F N -0.008 119.966 119.950 0.040 0.000 2.615 538 F HA 0.170 4.692 4.527 -0.008 0.000 0.297 538 F C 1.439 177.202 175.800 -0.062 0.000 1.124 538 F CA 0.128 58.146 58.000 0.030 0.000 1.451 538 F CB -0.523 38.520 39.000 0.071 0.000 1.103 538 F HN -0.177 nan 8.300 nan 0.000 0.569 539 N N 1.162 119.767 118.700 -0.158 0.000 2.396 539 N HA -0.062 4.676 4.740 -0.002 0.000 0.180 539 N C 1.998 177.506 175.510 -0.004 0.000 1.028 539 N CA 1.032 54.059 53.050 -0.039 0.000 0.893 539 N CB -0.016 38.379 38.487 -0.155 0.000 0.967 539 N HN 0.299 nan 8.380 nan 0.000 0.440 540 V N 1.519 121.421 119.914 -0.019 0.000 2.270 540 V HA -0.188 3.931 4.120 -0.002 0.000 0.245 540 V C 2.456 178.586 176.094 0.059 0.000 1.043 540 V CA 1.870 64.176 62.300 0.010 0.000 1.014 540 V CB -0.864 30.960 31.823 0.002 0.000 0.645 540 V HN 0.250 nan 8.190 nan 0.000 0.447 541 A N -0.546 122.337 122.820 0.104 0.000 1.972 541 A HA -0.240 4.078 4.320 -0.002 0.000 0.219 541 A C 2.277 179.947 177.584 0.143 0.000 1.169 541 A CA 1.946 54.065 52.037 0.137 0.000 0.635 541 A CB -0.426 18.698 19.000 0.206 0.000 0.810 541 A HN 0.552 nan 8.150 nan 0.000 0.446 542 K N -0.255 120.230 120.400 0.142 0.000 2.155 542 K HA -0.037 4.281 4.320 -0.002 0.000 0.203 542 K C 2.348 179.014 176.600 0.109 0.000 1.052 542 K CA 1.273 57.637 56.287 0.128 0.000 0.948 542 K CB -0.114 32.442 32.500 0.094 0.000 0.728 542 K HN 0.437 nan 8.250 nan 0.000 0.448 543 S N 1.544 117.300 115.700 0.092 0.000 2.345 543 S HA -0.084 4.384 4.470 -0.002 0.000 0.220 543 S C 1.926 176.564 174.600 0.065 0.000 1.031 543 S CA 1.095 59.341 58.200 0.078 0.000 0.996 543 S CB -0.269 62.962 63.200 0.052 0.000 0.882 543 S HN 0.176 nan 8.310 nan 0.000 0.445 544 L N 1.494 122.752 121.223 0.057 0.000 2.079 544 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 544 L C 2.799 179.699 176.870 0.050 0.000 1.081 544 L CA 1.476 56.344 54.840 0.047 0.000 0.752 544 L CB -0.644 41.441 42.059 0.042 0.000 0.896 544 L HN 0.397 nan 8.230 nan 0.000 0.433 545 Q N 0.657 120.496 119.800 0.064 0.000 2.096 545 Q HA -0.289 4.050 4.340 -0.002 0.000 0.204 545 Q C 2.202 178.236 176.000 0.057 0.000 0.982 545 Q CA 2.002 57.843 55.803 0.063 0.000 0.850 545 Q CB 0.092 28.881 28.738 0.085 0.000 0.901 545 Q HN 0.224 nan 8.270 nan 0.000 0.422 546 K N 0.548 120.987 120.400 0.064 0.000 2.076 546 K HA -0.079 4.240 4.320 -0.002 0.000 0.204 546 K C 1.903 178.531 176.600 0.048 0.000 1.051 546 K CA 1.471 57.794 56.287 0.059 0.000 0.949 546 K CB -0.218 32.325 32.500 0.071 0.000 0.726 546 K HN 0.507 nan 8.250 nan 0.000 0.443 547 I N -3.094 117.503 120.570 0.046 0.000 3.030 547 I HA 0.239 4.408 4.170 -0.002 0.000 0.270 547 I C 1.926 178.059 176.117 0.028 0.000 1.211 547 I CA 0.812 62.134 61.300 0.036 0.000 1.479 547 I CB -0.635 37.386 38.000 0.035 0.000 1.105 547 I HN 0.077 nan 8.210 nan 0.000 0.447 548 G N 2.762 111.579 108.800 0.028 0.000 2.574 548 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.220 548 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.220 548 G C -0.352 174.558 174.900 0.017 0.000 1.173 548 G CA 1.461 46.574 45.100 0.021 0.000 0.772 548 G HN 0.390 nan 8.290 nan 0.000 0.585 549 P HA -0.052 nan 4.420 nan 0.000 0.220 549 P C 1.251 178.559 177.300 0.014 0.000 1.144 549 P CA 0.843 63.952 63.100 0.016 0.000 0.800 549 P CB -0.101 31.610 31.700 0.019 0.000 0.772 550 I N -2.103 118.476 120.570 0.015 0.000 3.812 550 I HA 0.092 4.261 4.170 -0.002 0.000 0.319 550 I C 0.342 176.464 176.117 0.007 0.000 1.353 550 I CA 0.203 61.511 61.300 0.013 0.000 1.170 550 I CB -0.455 37.555 38.000 0.018 0.000 1.057 550 I HN -0.175 nan 8.210 nan 0.000 0.411 551 L N 1.502 122.728 121.223 0.006 0.000 2.408 551 L HA 0.385 4.724 4.340 -0.002 0.000 0.268 551 L C -0.396 176.473 176.870 -0.001 0.000 0.986 551 L CA -1.115 53.724 54.840 -0.000 0.000 0.820 551 L CB 1.698 43.757 42.059 0.000 0.000 1.303 551 L HN 0.138 nan 8.230 nan 0.000 0.411 552 D N 1.178 121.575 120.400 -0.005 0.000 2.390 552 D HA -0.121 4.517 4.640 -0.002 0.000 0.236 552 D C 0.377 176.675 176.300 -0.003 0.000 1.189 552 D CA -0.099 53.899 54.000 -0.004 0.000 0.887 552 D CB 0.890 41.685 40.800 -0.007 0.000 1.198 552 D HN 0.495 nan 8.370 nan 0.000 0.444 553 N N 0.216 118.915 118.700 -0.002 0.000 2.381 553 N HA -0.173 4.566 4.740 -0.002 0.000 0.182 553 N C 1.563 177.071 175.510 -0.003 0.000 1.025 553 N CA 0.519 53.568 53.050 -0.002 0.000 0.888 553 N CB 0.007 38.494 38.487 -0.001 0.000 0.965 553 N HN 0.471 nan 8.380 nan 0.000 0.438 554 S N -0.657 115.040 115.700 -0.005 0.000 2.383 554 S HA -0.047 4.421 4.470 -0.002 0.000 0.227 554 S C 1.720 176.316 174.600 -0.007 0.000 1.026 554 S CA 1.447 59.643 58.200 -0.006 0.000 0.981 554 S CB -0.147 63.048 63.200 -0.008 0.000 0.818 554 S HN 0.350 nan 8.310 nan 0.000 0.472 555 T N 2.197 116.746 114.554 -0.009 0.000 2.857 555 T HA 0.153 4.502 4.350 -0.002 0.000 0.266 555 T C 1.659 176.356 174.700 -0.005 0.000 1.048 555 T CA 0.823 62.917 62.100 -0.010 0.000 1.139 555 T CB -0.228 68.632 68.868 -0.013 0.000 0.874 555 T HN 0.287 nan 8.240 nan 0.000 0.455 556 L N 0.745 121.966 121.223 -0.002 0.000 2.201 556 L HA -0.065 4.274 4.340 -0.002 0.000 0.212 556 L C 2.796 179.666 176.870 0.001 0.000 1.105 556 L CA 0.938 55.779 54.840 0.001 0.000 0.775 556 L CB -0.236 41.824 42.059 0.003 0.000 0.913 556 L HN 0.233 nan 8.230 nan 0.000 0.440 557 Q N -1.304 118.496 119.800 -0.001 0.000 2.304 557 Q HA 0.003 4.342 4.340 -0.002 0.000 0.204 557 Q C 2.333 178.332 176.000 -0.001 0.000 0.936 557 Q CA 1.462 57.265 55.803 -0.000 0.000 0.878 557 Q CB 0.280 29.017 28.738 -0.001 0.000 0.983 557 Q HN 0.526 nan 8.270 nan 0.000 0.516 558 S N -0.592 115.107 115.700 -0.002 0.000 2.497 558 S HA 0.116 4.585 4.470 -0.002 0.000 0.218 558 S C 1.438 176.037 174.600 -0.003 0.000 1.023 558 S CA 0.123 58.321 58.200 -0.003 0.000 0.913 558 S CB 0.266 63.463 63.200 -0.004 0.000 0.800 558 S HN 0.234 nan 8.310 nan 0.000 0.505 559 E N 0.728 120.926 120.200 -0.004 0.000 2.256 559 E HA 0.186 4.535 4.350 -0.002 0.000 0.198 559 E C 1.748 178.348 176.600 -0.000 0.000 0.908 559 E CA 0.500 56.898 56.400 -0.004 0.000 0.915 559 E CB 0.135 29.830 29.700 -0.009 0.000 0.890 559 E HN 0.277 nan 8.360 nan 0.000 0.484 560 V N 1.649 121.563 119.914 0.002 0.000 2.326 560 V HA -0.115 4.004 4.120 -0.002 0.000 0.238 560 V C 2.280 178.379 176.094 0.009 0.000 1.038 560 V CA 1.241 63.545 62.300 0.006 0.000 1.032 560 V CB -0.359 31.468 31.823 0.008 0.000 0.675 560 V HN 0.096 nan 8.190 nan 0.000 0.467 561 K N 0.376 120.780 120.400 0.007 0.000 2.059 561 K HA -0.236 4.083 4.320 -0.002 0.000 0.212 561 K C -0.062 176.543 176.600 0.008 0.000 1.050 561 K CA 2.402 58.693 56.287 0.007 0.000 0.927 561 K CB -1.273 31.230 32.500 0.004 0.000 0.714 561 K HN 0.371 nan 8.250 nan 0.000 0.447 562 P HA -0.191 nan 4.420 nan 0.000 0.216 562 P C 1.306 178.612 177.300 0.010 0.000 1.150 562 P CA 1.114 64.218 63.100 0.007 0.000 0.843 562 P CB -0.012 31.691 31.700 0.005 0.000 0.787 563 I N -1.379 119.198 120.570 0.012 0.000 2.202 563 I HA -0.166 4.003 4.170 -0.002 0.000 0.242 563 I C 2.362 178.493 176.117 0.023 0.000 1.091 563 I CA 1.379 62.689 61.300 0.016 0.000 1.368 563 I CB -1.514 36.495 38.000 0.015 0.000 1.058 563 I HN -0.011 nan 8.210 nan 0.000 0.410 564 L N 0.294 121.532 121.223 0.024 0.000 2.131 564 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 564 L C 2.489 179.374 176.870 0.025 0.000 1.092 564 L CA 1.221 56.078 54.840 0.030 0.000 0.759 564 L CB -0.388 41.687 42.059 0.026 0.000 0.903 564 L HN 0.286 nan 8.230 nan 0.000 0.435 565 E N -0.159 120.051 120.200 0.017 0.000 2.077 565 E HA -0.277 4.072 4.350 -0.002 0.000 0.193 565 E C 2.158 178.769 176.600 0.018 0.000 0.989 565 E CA 1.174 57.582 56.400 0.013 0.000 0.800 565 E CB 0.015 29.720 29.700 0.009 0.000 0.746 565 E HN 0.307 nan 8.360 nan 0.000 0.452 566 K N 0.777 121.189 120.400 0.020 0.000 2.057 566 K HA -0.136 4.182 4.320 -0.002 0.000 0.207 566 K C 2.140 178.759 176.600 0.032 0.000 1.049 566 K CA 0.904 57.205 56.287 0.022 0.000 0.931 566 K CB -0.045 32.467 32.500 0.020 0.000 0.714 566 K HN 0.090 nan 8.250 nan 0.000 0.440 567 L N 0.747 121.994 121.223 0.040 0.000 2.083 567 L HA -0.183 4.155 4.340 -0.002 0.000 0.209 567 L C 2.554 179.462 176.870 0.063 0.000 1.083 567 L CA 1.796 56.672 54.840 0.060 0.000 0.752 567 L CB -0.955 41.150 42.059 0.076 0.000 0.899 567 L HN 0.454 nan 8.230 nan 0.000 0.433 568 T N -3.552 111.029 114.554 0.046 0.000 2.929 568 T HA -0.192 4.157 4.350 -0.002 0.000 0.271 568 T C 1.539 176.261 174.700 0.036 0.000 1.085 568 T CA 0.793 62.915 62.100 0.036 0.000 1.125 568 T CB -0.157 68.720 68.868 0.015 0.000 0.874 568 T HN 0.253 nan 8.240 nan 0.000 0.494 569 Q N 1.332 121.152 119.800 0.034 0.000 2.247 569 Q HA 0.319 4.657 4.340 -0.002 0.000 0.205 569 Q C -0.021 176.001 176.000 0.037 0.000 0.896 569 Q CA -0.081 55.740 55.803 0.030 0.000 0.950 569 Q CB -0.332 28.419 28.738 0.022 0.000 1.054 569 Q HN 0.676 nan 8.270 nan 0.000 0.482 570 D N 0.529 120.959 120.400 0.051 0.000 2.378 570 D HA -0.040 4.598 4.640 -0.002 0.000 0.238 570 D C 0.978 177.311 176.300 0.056 0.000 1.180 570 D CA 0.331 54.367 54.000 0.059 0.000 0.895 570 D CB 0.922 41.774 40.800 0.086 0.000 1.192 570 D HN -0.040 nan 8.370 nan 0.000 0.438 571 Q N 0.346 120.177 119.800 0.051 0.000 2.230 571 Q HA -0.039 4.300 4.340 -0.002 0.000 0.202 571 Q C -0.161 175.873 176.000 0.056 0.000 0.963 571 Q CA 0.656 56.486 55.803 0.045 0.000 0.866 571 Q CB 0.151 28.910 28.738 0.035 0.000 0.931 571 Q HN 0.497 nan 8.270 nan 0.000 0.452 572 D N -1.130 119.318 120.400 0.079 0.000 2.256 572 D HA 0.058 4.696 4.640 -0.002 0.000 0.250 572 D C 0.905 177.270 176.300 0.109 0.000 1.093 572 D CA -0.229 53.831 54.000 0.101 0.000 0.882 572 D CB 1.524 42.411 40.800 0.144 0.000 1.185 572 D HN -0.246 nan 8.370 nan 0.000 0.437 573 V N 3.278 123.245 119.914 0.087 0.000 2.287 573 V HA -0.238 3.880 4.120 -0.002 0.000 0.248 573 V C 1.615 177.768 176.094 0.098 0.000 1.053 573 V CA 1.881 64.222 62.300 0.068 0.000 1.027 573 V CB -0.470 31.370 31.823 0.028 0.000 0.646 573 V HN 0.674 nan 8.190 nan 0.000 0.447 574 D N 0.055 120.535 120.400 0.132 0.000 2.084 574 D HA -0.105 4.534 4.640 -0.002 0.000 0.196 574 D C 2.255 178.786 176.300 0.384 0.000 0.985 574 D CA 1.453 55.562 54.000 0.182 0.000 0.826 574 D CB -0.333 40.492 40.800 0.041 0.000 0.978 574 D HN 0.335 nan 8.370 nan 0.000 0.456 575 V N 1.803 121.958 119.914 0.401 0.000 2.282 575 V HA -0.302 3.817 4.120 -0.002 0.000 0.249 575 V C 2.360 178.621 176.094 0.278 0.000 1.057 575 V CA 1.736 64.275 62.300 0.398 0.000 1.032 575 V CB -0.522 31.472 31.823 0.286 0.000 0.645 575 V HN 0.181 nan 8.190 nan 0.000 0.447 576 K N -0.719 119.795 120.400 0.189 0.000 1.987 576 K HA -0.275 4.044 4.320 -0.002 0.000 0.216 576 K C 2.200 178.854 176.600 0.090 0.000 1.051 576 K CA 2.439 58.796 56.287 0.117 0.000 0.942 576 K CB -0.621 31.931 32.500 0.086 0.000 0.722 576 K HN 0.547 nan 8.250 nan 0.000 0.444 577 Y N 0.770 121.039 120.300 -0.052 0.000 2.081 577 Y HA -0.287 4.261 4.550 -0.003 0.000 0.280 577 Y C 1.896 177.654 175.900 -0.236 0.000 1.163 577 Y CA 1.756 59.722 58.100 -0.223 0.000 1.135 577 Y CB -0.351 37.845 38.460 -0.441 0.000 0.970 577 Y HN -0.020 nan 8.280 nan 0.000 0.498 578 F N -0.322 119.681 119.950 0.088 0.000 2.407 578 F HA 0.018 4.541 4.527 -0.006 0.000 0.299 578 F C 2.435 178.226 175.800 -0.014 0.000 1.097 578 F CA 0.768 58.786 58.000 0.030 0.000 1.422 578 F CB -0.826 38.276 39.000 0.169 0.000 1.067 578 F HN 0.176 nan 8.300 nan 0.000 0.539 579 A N -0.308 122.603 122.820 0.152 0.000 1.897 579 A HA -0.171 4.148 4.320 -0.002 0.000 0.215 579 A C 2.127 179.706 177.584 -0.008 0.000 1.181 579 A CA 1.232 53.319 52.037 0.082 0.000 0.620 579 A CB -0.618 18.434 19.000 0.086 0.000 0.821 579 A HN 0.362 nan 8.150 nan 0.000 0.443 580 Q N -0.645 119.102 119.800 -0.088 0.000 1.993 580 Q HA -0.198 4.141 4.340 -0.002 0.000 0.202 580 Q C 2.187 178.078 176.000 -0.182 0.000 0.984 580 Q CA 1.663 57.379 55.803 -0.146 0.000 0.837 580 Q CB -0.233 28.380 28.738 -0.207 0.000 0.902 580 Q HN 0.739 nan 8.270 nan 0.000 0.423 581 E N 0.094 120.102 120.200 -0.320 0.000 2.130 581 E HA -0.249 4.100 4.350 -0.002 0.000 0.196 581 E C 1.895 178.444 176.600 -0.085 0.000 0.998 581 E CA 1.050 57.293 56.400 -0.263 0.000 0.806 581 E CB -0.055 29.413 29.700 -0.385 0.000 0.738 581 E HN 0.363 nan 8.360 nan 0.000 0.459 582 A N 1.081 123.888 122.820 -0.023 0.000 1.883 582 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 582 A C 2.256 179.841 177.584 0.003 0.000 1.186 582 A CA 1.180 53.231 52.037 0.023 0.000 0.624 582 A CB -0.713 18.323 19.000 0.060 0.000 0.822 582 A HN 0.266 nan 8.150 nan 0.000 0.444 583 L N -0.765 120.450 121.223 -0.013 0.000 2.046 583 L HA -0.180 4.159 4.340 -0.002 0.000 0.208 583 L C 2.834 179.692 176.870 -0.021 0.000 1.077 583 L CA 1.776 56.607 54.840 -0.015 0.000 0.747 583 L CB -0.887 41.160 42.059 -0.020 0.000 0.896 583 L HN 0.383 nan 8.230 nan 0.000 0.432 584 T N -0.627 113.904 114.554 -0.038 0.000 2.643 584 T HA -0.169 4.180 4.350 -0.002 0.000 0.264 584 T C 1.934 176.622 174.700 -0.019 0.000 1.045 584 T CA 1.489 63.568 62.100 -0.036 0.000 1.155 584 T CB -0.301 68.532 68.868 -0.059 0.000 0.863 584 T HN 0.056 nan 8.240 nan 0.000 0.420 585 V N 1.436 121.342 119.914 -0.014 0.000 2.720 585 V HA -0.040 4.079 4.120 -0.002 0.000 0.256 585 V C 1.957 178.055 176.094 0.007 0.000 1.082 585 V CA 1.296 63.598 62.300 0.003 0.000 1.101 585 V CB -0.665 31.168 31.823 0.016 0.000 0.693 585 V HN 0.455 nan 8.190 nan 0.000 0.479 586 L N -0.415 120.811 121.223 0.006 0.000 2.653 586 L HA 0.202 4.541 4.340 -0.002 0.000 0.231 586 L C 1.370 178.242 176.870 0.003 0.000 1.153 586 L CA 0.147 54.991 54.840 0.008 0.000 0.933 586 L CB -0.104 41.961 42.059 0.011 0.000 1.175 586 L HN 0.342 nan 8.230 nan 0.000 0.473 587 S N -0.682 115.017 115.700 -0.001 0.000 3.143 587 S HA -0.230 4.239 4.470 -0.002 0.000 0.291 587 S C 1.334 175.931 174.600 -0.004 0.000 1.294 587 S CA 1.088 59.286 58.200 -0.003 0.000 1.115 587 S CB -1.358 61.841 63.200 -0.000 0.000 1.318 587 S HN 0.426 nan 8.310 nan 0.000 0.685 588 L N 0.505 121.726 121.223 -0.004 0.000 2.049 588 L HA 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