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 3kxk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTAALFVSK EFEEEAIALV EGANYKVTSI YKLPKSPNVK FYIQYDKLQQ DATA SEQUENCE IKNDEEISTL IIFEQLKPRH FINIRRELKX KEVLDKILLL LEIFALHAGS DATA SEQUENCE KEAKMQIELA RLKYELPIIK ETXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXNNIP SIGIVGYTNS GKTSLFNSLT DATA SEQUENCE GLXXXXXXXX XXXXSPKRYA IPINNRKIML VDTVPFIRGI PPQIVDAFFV DATA SEQUENCE TLSEAKYSDA LILVIDSTFS ENLLIETLQS SFEILREIGV SGKPILVTLN DATA SEQUENCE KIDKXNGDLY KKLDLVEKLS KELYSPIFDV IPISALKRTN LELLRDKIYQ DATA SEQUENCE LATQLSLEHH H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 K N 2.010 122.357 120.400 -0.089 0.000 2.143 2 K HA 0.759 4.960 4.320 -0.198 0.000 0.272 2 K C -0.191 176.500 176.600 0.151 0.000 1.001 2 K CA -0.630 55.658 56.287 0.003 0.000 0.915 2 K CB 1.205 33.655 32.500 -0.083 0.000 1.047 2 K HN 0.739 nan 8.250 nan 0.000 0.458 3 T N -1.340 113.315 114.554 0.168 0.000 2.934 3 T HA 0.745 4.976 4.350 -0.198 0.000 0.283 3 T C -0.345 174.471 174.700 0.194 0.000 1.005 3 T CA -0.962 61.234 62.100 0.162 0.000 1.041 3 T CB 1.595 70.518 68.868 0.091 0.000 1.042 3 T HN 0.596 nan 8.240 nan 0.000 0.505 4 A N 0.684 123.579 122.820 0.124 0.000 2.547 4 A HA 0.810 5.011 4.320 -0.198 0.000 0.297 4 A C -0.541 177.068 177.584 0.042 0.000 1.056 4 A CA -0.826 51.241 52.037 0.050 0.000 0.688 4 A CB 1.217 20.165 19.000 -0.087 0.000 1.282 4 A HN 1.482 nan 8.150 nan 0.000 0.400 5 A N 1.278 124.138 122.820 0.066 0.000 2.249 5 A HA 0.626 4.827 4.320 -0.198 0.000 0.314 5 A C -0.751 176.896 177.584 0.105 0.000 1.290 5 A CA -0.343 51.752 52.037 0.096 0.000 0.893 5 A CB 0.250 19.356 19.000 0.175 0.000 1.165 5 A HN 1.591 nan 8.150 nan 0.000 0.530 6 L N 3.423 124.658 121.223 0.021 0.000 2.265 6 L HA 0.663 4.884 4.340 -0.198 0.000 0.289 6 L C -1.376 175.489 176.870 -0.008 0.000 1.033 6 L CA -0.304 54.563 54.840 0.047 0.000 0.814 6 L CB 0.195 42.250 42.059 -0.006 0.000 1.203 6 L HN 0.534 nan 8.230 nan 0.000 0.423 7 F N 5.440 125.478 119.950 0.146 0.000 2.385 7 F HA 0.670 5.124 4.527 -0.121 0.000 0.360 7 F C 0.054 175.957 175.800 0.171 0.000 1.122 7 F CA -0.383 57.719 58.000 0.169 0.000 1.090 7 F CB 1.654 40.739 39.000 0.141 0.000 1.150 7 F HN 0.326 nan 8.300 nan 0.000 0.472 8 V N 2.955 123.030 119.914 0.269 0.000 3.098 8 V HA 0.473 4.474 4.120 -0.198 0.000 0.294 8 V C -0.626 175.586 176.094 0.198 0.000 1.351 8 V CA -0.739 61.707 62.300 0.244 0.000 0.999 8 V CB 2.360 34.254 31.823 0.117 0.000 1.104 8 V HN 0.747 nan 8.190 nan 0.000 0.438 9 S N 5.221 121.075 115.700 0.256 0.000 2.600 9 S HA 0.348 4.699 4.470 -0.198 0.000 0.265 9 S C 0.831 175.511 174.600 0.134 0.000 1.325 9 S CA -0.324 58.003 58.200 0.213 0.000 1.002 9 S CB 0.956 64.334 63.200 0.298 0.000 0.921 9 S HN 0.779 nan 8.310 nan 0.000 0.554 10 K N 1.271 121.711 120.400 0.067 0.000 2.097 10 K HA -0.110 4.091 4.320 -0.198 0.000 0.205 10 K C 2.166 178.739 176.600 -0.044 0.000 1.050 10 K CA 1.845 58.134 56.287 0.003 0.000 0.938 10 K CB -0.613 31.880 32.500 -0.011 0.000 0.718 10 K HN 0.958 nan 8.250 nan 0.000 0.442 11 E N -0.906 119.242 120.200 -0.087 0.000 2.208 11 E HA -0.100 4.131 4.350 -0.198 0.000 0.193 11 E C 1.072 177.440 176.600 -0.387 0.000 0.988 11 E CA 0.903 57.141 56.400 -0.270 0.000 0.828 11 E CB -0.187 29.270 29.700 -0.404 0.000 0.763 11 E HN 0.171 nan 8.360 nan 0.000 0.478 12 F N 0.966 120.917 119.950 0.001 0.000 2.678 12 F HA 0.261 4.661 4.527 -0.210 0.000 0.305 12 F C 2.011 177.676 175.800 -0.226 0.000 1.090 12 F CA -0.213 57.754 58.000 -0.054 0.000 1.272 12 F CB 0.368 39.427 39.000 0.097 0.000 1.060 12 F HN 0.019 nan 8.300 nan 0.000 0.576 13 E N 1.244 121.432 120.200 -0.020 0.000 2.038 13 E HA -0.282 3.950 4.350 -0.198 0.000 0.195 13 E C 2.115 178.641 176.600 -0.124 0.000 1.000 13 E CA 1.800 58.146 56.400 -0.090 0.000 0.803 13 E CB -0.089 29.578 29.700 -0.055 0.000 0.750 13 E HN 0.522 nan 8.360 nan 0.000 0.448 14 E N 0.271 120.416 120.200 -0.091 0.000 2.058 14 E HA -0.275 3.956 4.350 -0.198 0.000 0.194 14 E C 2.096 178.650 176.600 -0.077 0.000 0.997 14 E CA 1.523 57.876 56.400 -0.079 0.000 0.801 14 E CB -0.071 29.587 29.700 -0.069 0.000 0.746 14 E HN 0.339 nan 8.360 nan 0.000 0.450 15 E N -0.324 119.832 120.200 -0.073 0.000 2.106 15 E HA -0.183 4.048 4.350 -0.198 0.000 0.192 15 E C 1.923 178.428 176.600 -0.158 0.000 0.984 15 E CA 0.852 57.225 56.400 -0.045 0.000 0.806 15 E CB -0.108 29.627 29.700 0.058 0.000 0.750 15 E HN 0.320 nan 8.360 nan 0.000 0.458 16 A N 1.298 123.874 122.820 -0.407 0.000 1.877 16 A HA -0.173 4.028 4.320 -0.198 0.000 0.216 16 A C 2.157 179.605 177.584 -0.227 0.000 1.186 16 A CA 1.368 53.032 52.037 -0.622 0.000 0.620 16 A CB -0.659 17.779 19.000 -0.937 0.000 0.822 16 A HN 0.327 nan 8.150 nan 0.000 0.443 17 I N -0.224 120.253 120.570 -0.155 0.000 2.163 17 I HA -0.318 3.733 4.170 -0.198 0.000 0.243 17 I C 2.996 179.099 176.117 -0.024 0.000 1.085 17 I CA 1.205 62.462 61.300 -0.071 0.000 1.347 17 I CB -0.457 37.506 38.000 -0.062 0.000 1.044 17 I HN 0.373 nan 8.210 nan 0.000 0.408 18 A N 0.984 123.792 122.820 -0.020 0.000 1.902 18 A HA -0.155 4.046 4.320 -0.198 0.000 0.217 18 A C 2.310 179.922 177.584 0.048 0.000 1.181 18 A CA 1.436 53.483 52.037 0.018 0.000 0.623 18 A CB -0.825 18.190 19.000 0.025 0.000 0.818 18 A HN 0.383 nan 8.150 nan 0.000 0.443 19 L N -0.673 120.578 121.223 0.047 0.000 2.056 19 L HA -0.148 4.073 4.340 -0.198 0.000 0.207 19 L C 2.542 179.474 176.870 0.104 0.000 1.078 19 L CA 1.048 55.942 54.840 0.090 0.000 0.749 19 L CB -0.612 41.518 42.059 0.119 0.000 0.901 19 L HN 0.242 nan 8.230 nan 0.000 0.433 20 V N -0.046 119.915 119.914 0.079 0.000 2.295 20 V HA -0.277 3.724 4.120 -0.198 0.000 0.246 20 V C 2.345 178.554 176.094 0.192 0.000 1.049 20 V CA 1.871 64.235 62.300 0.107 0.000 1.024 20 V CB -0.499 31.343 31.823 0.030 0.000 0.648 20 V HN 0.459 nan 8.190 nan 0.000 0.447 21 E N 0.261 120.535 120.200 0.123 0.000 2.150 21 E HA -0.130 4.101 4.350 -0.198 0.000 0.193 21 E C 2.267 178.924 176.600 0.094 0.000 0.985 21 E CA 1.057 57.523 56.400 0.110 0.000 0.814 21 E CB -0.422 29.315 29.700 0.062 0.000 0.752 21 E HN 0.657 nan 8.360 nan 0.000 0.466 22 G N 0.932 109.791 108.800 0.099 0.000 2.471 22 G HA2 -0.142 3.700 3.960 -0.198 0.000 0.219 22 G HA3 -0.142 3.700 3.960 -0.198 0.000 0.219 22 G C 1.332 176.286 174.900 0.090 0.000 1.125 22 G CA 0.555 45.710 45.100 0.092 0.000 0.775 22 G HN 0.286 nan 8.290 nan 0.000 0.548 23 A N 0.482 123.390 122.820 0.147 0.000 2.370 23 A HA 0.328 4.529 4.320 -0.198 0.000 0.238 23 A C 0.961 178.548 177.584 0.005 0.000 1.289 23 A CA 0.112 52.243 52.037 0.157 0.000 0.885 23 A CB -0.280 18.919 19.000 0.331 0.000 0.961 23 A HN 0.248 nan 8.150 nan 0.000 0.499 24 N N -1.472 117.206 118.700 -0.036 0.000 2.783 24 N HA -0.167 4.454 4.740 -0.198 0.000 0.247 24 N C -1.282 174.047 175.510 -0.301 0.000 1.089 24 N CA 1.123 54.077 53.050 -0.161 0.000 0.690 24 N CB -2.108 36.249 38.487 -0.217 0.000 0.991 24 N HN 0.606 nan 8.380 nan 0.000 0.552 25 Y N 0.089 120.397 120.300 0.014 0.000 2.446 25 Y HA 0.433 4.866 4.550 -0.195 0.000 0.345 25 Y C 0.797 176.703 175.900 0.011 0.000 0.984 25 Y CA -0.728 57.382 58.100 0.017 0.000 1.058 25 Y CB 1.649 40.124 38.460 0.026 0.000 1.220 25 Y HN -0.200 nan 8.280 nan 0.000 0.455 26 K N 2.576 123.080 120.400 0.172 0.000 2.281 26 K HA 0.409 4.610 4.320 -0.198 0.000 0.272 26 K C -1.125 175.529 176.600 0.089 0.000 1.048 26 K CA -0.600 55.745 56.287 0.096 0.000 0.898 26 K CB 1.205 33.738 32.500 0.055 0.000 1.128 26 K HN 0.381 nan 8.250 nan 0.000 0.460 27 V N 4.076 124.024 119.914 0.057 0.000 2.403 27 V HA -0.071 3.931 4.120 -0.198 0.000 0.265 27 V C 1.604 177.696 176.094 -0.003 0.000 1.034 27 V CA 0.454 62.767 62.300 0.021 0.000 1.036 27 V CB 0.090 31.908 31.823 -0.008 0.000 1.032 27 V HN 0.916 nan 8.190 nan 0.000 0.478 28 T N 0.657 115.213 114.554 0.002 0.000 2.976 28 T HA 0.066 4.297 4.350 -0.198 0.000 0.257 28 T C 0.754 175.422 174.700 -0.054 0.000 1.051 28 T CA 0.585 62.677 62.100 -0.013 0.000 1.141 28 T CB 0.178 69.052 68.868 0.010 0.000 0.881 28 T HN 0.718 nan 8.240 nan 0.000 0.461 29 S N 0.228 115.886 115.700 -0.070 0.000 2.549 29 S HA 0.754 5.105 4.470 -0.198 0.000 0.280 29 S C -1.165 173.282 174.600 -0.255 0.000 1.109 29 S CA -1.122 56.971 58.200 -0.177 0.000 0.905 29 S CB 1.717 64.843 63.200 -0.123 0.000 1.081 29 S HN 0.359 nan 8.310 nan 0.000 0.477 30 I N 2.201 122.496 120.570 -0.458 0.000 2.533 30 I HA 0.501 4.552 4.170 -0.198 0.000 0.290 30 I C -1.493 174.209 176.117 -0.692 0.000 1.056 30 I CA -0.745 60.307 61.300 -0.414 0.000 1.057 30 I CB 1.788 39.641 38.000 -0.244 0.000 1.240 30 I HN 0.713 nan 8.210 nan 0.000 0.423 31 Y N 3.689 123.736 120.300 -0.421 0.000 2.570 31 Y HA 0.470 4.964 4.550 -0.093 0.000 0.345 31 Y C -0.123 175.675 175.900 -0.170 0.000 1.014 31 Y CA -1.047 56.819 58.100 -0.390 0.000 1.063 31 Y CB 1.842 39.820 38.460 -0.803 0.000 1.272 31 Y HN 0.443 nan 8.280 nan 0.000 0.477 32 K N 1.216 121.696 120.400 0.134 0.000 2.087 32 K HA 0.606 4.807 4.320 -0.198 0.000 0.255 32 K C -1.014 175.741 176.600 0.258 0.000 0.988 32 K CA -0.705 55.678 56.287 0.160 0.000 0.915 32 K CB 0.961 33.523 32.500 0.103 0.000 1.043 32 K HN 0.609 nan 8.250 nan 0.000 0.457 33 L N 2.061 123.425 121.223 0.235 0.000 2.490 33 L HA 0.123 4.344 4.340 -0.198 0.000 0.274 33 L C -1.888 175.044 176.870 0.103 0.000 1.201 33 L CA -1.815 53.151 54.840 0.210 0.000 0.869 33 L CB -0.144 42.032 42.059 0.196 0.000 1.123 33 L HN 0.559 nan 8.230 nan 0.000 0.484 34 P HA -0.019 nan 4.420 nan 0.000 0.265 34 P C 0.364 177.627 177.300 -0.062 0.000 1.193 34 P CA -0.138 62.916 63.100 -0.077 0.000 0.765 34 P CB 0.588 32.130 31.700 -0.264 0.000 0.823 35 K N 2.669 123.055 120.400 -0.024 0.000 2.015 35 K HA -0.142 4.059 4.320 -0.198 0.000 0.216 35 K C 0.194 176.775 176.600 -0.032 0.000 1.052 35 K CA 1.838 58.118 56.287 -0.011 0.000 0.937 35 K CB -0.232 32.267 32.500 -0.001 0.000 0.719 35 K HN 0.538 nan 8.250 nan 0.000 0.446 36 S N 1.699 117.365 115.700 -0.057 0.000 2.718 36 S HA 0.420 4.772 4.470 -0.198 0.000 0.294 36 S C -2.678 171.845 174.600 -0.128 0.000 1.157 36 S CA -1.685 56.477 58.200 -0.063 0.000 1.121 36 S CB 1.540 64.721 63.200 -0.032 0.000 1.015 36 S HN 0.067 nan 8.310 nan 0.000 0.479 37 P HA 0.035 nan 4.420 nan 0.000 0.264 37 P C -0.205 176.982 177.300 -0.188 0.000 1.179 37 P CA 0.029 62.895 63.100 -0.390 0.000 0.763 37 P CB 0.342 31.854 31.700 -0.314 0.000 0.806 38 N N 2.314 120.896 118.700 -0.197 0.000 2.475 38 N HA -0.024 4.598 4.740 -0.198 0.000 0.267 38 N C 1.255 176.815 175.510 0.083 0.000 1.169 38 N CA 0.133 53.173 53.050 -0.017 0.000 0.947 38 N CB 0.765 39.285 38.487 0.054 0.000 1.061 38 N HN -0.002 nan 8.380 nan 0.000 0.466 39 V N 3.948 123.902 119.914 0.066 0.000 2.370 39 V HA -0.260 3.741 4.120 -0.198 0.000 0.252 39 V C 2.165 178.283 176.094 0.040 0.000 1.068 39 V CA 1.855 64.195 62.300 0.066 0.000 1.061 39 V CB -0.382 31.448 31.823 0.011 0.000 0.656 39 V HN 0.639 nan 8.190 nan 0.000 0.455 40 K N -0.498 119.893 120.400 -0.016 0.000 2.102 40 K HA 0.115 4.317 4.320 -0.198 0.000 0.206 40 K C 1.439 177.874 176.600 -0.276 0.000 1.031 40 K CA 1.450 57.578 56.287 -0.264 0.000 0.962 40 K CB -0.243 31.988 32.500 -0.448 0.000 0.811 40 K HN 0.375 nan 8.250 nan 0.000 0.453 41 F N -1.018 119.023 119.950 0.153 0.000 2.678 41 F HA 0.222 4.631 4.527 -0.198 0.000 0.305 41 F C 0.692 176.571 175.800 0.132 0.000 1.090 41 F CA -0.029 58.062 58.000 0.152 0.000 1.272 41 F CB 0.225 39.288 39.000 0.105 0.000 1.060 41 F HN 0.185 nan 8.300 nan 0.000 0.576 42 Y N -0.008 120.319 120.300 0.045 0.000 2.740 42 Y HA -0.406 4.021 4.550 -0.205 0.000 0.482 42 Y C 0.310 176.093 175.900 -0.196 0.000 1.156 42 Y CA 0.771 58.696 58.100 -0.291 0.000 2.839 42 Y CB -1.280 36.679 38.460 -0.836 0.000 0.979 42 Y HN -0.116 nan 8.280 nan 0.000 0.561 43 I N 2.451 122.954 120.570 -0.112 0.000 2.662 43 I HA 0.127 4.178 4.170 -0.198 0.000 0.291 43 I C 0.620 176.653 176.117 -0.140 0.000 1.046 43 I CA -0.267 60.855 61.300 -0.295 0.000 1.361 43 I CB 0.942 38.669 38.000 -0.455 0.000 1.429 43 I HN 0.264 nan 8.210 nan 0.000 0.558 44 Q N 2.921 122.625 119.800 -0.159 0.000 2.263 44 Q HA -0.118 4.103 4.340 -0.198 0.000 0.289 44 Q C 0.413 176.364 176.000 -0.082 0.000 1.061 44 Q CA 0.631 56.396 55.803 -0.063 0.000 0.927 44 Q CB 0.167 28.871 28.738 -0.056 0.000 1.154 44 Q HN 0.452 nan 8.270 nan 0.000 0.378 45 Y N 3.855 124.055 120.300 -0.167 0.000 2.151 45 Y HA -0.332 4.101 4.550 -0.196 0.000 0.284 45 Y C 1.456 177.196 175.900 -0.266 0.000 1.166 45 Y CA 2.586 60.468 58.100 -0.364 0.000 1.163 45 Y CB 0.107 38.371 38.460 -0.327 0.000 0.974 45 Y HN 0.900 nan 8.280 nan 0.000 0.511 46 D N -0.025 120.274 120.400 -0.169 0.000 2.097 46 D HA -0.244 4.277 4.640 -0.198 0.000 0.195 46 D C 1.960 178.119 176.300 -0.235 0.000 0.989 46 D CA 1.812 55.690 54.000 -0.204 0.000 0.827 46 D CB -0.678 40.087 40.800 -0.057 0.000 0.966 46 D HN 0.312 nan 8.370 nan 0.000 0.456 47 K N -0.262 120.026 120.400 -0.186 0.000 2.097 47 K HA -0.035 4.166 4.320 -0.198 0.000 0.205 47 K C 2.121 178.599 176.600 -0.203 0.000 1.050 47 K CA 0.480 56.666 56.287 -0.169 0.000 0.938 47 K CB -0.467 31.945 32.500 -0.148 0.000 0.718 47 K HN 0.139 nan 8.250 nan 0.000 0.442 48 L N 0.839 121.886 121.223 -0.292 0.000 2.046 48 L HA -0.184 4.038 4.340 -0.198 0.000 0.208 48 L C 1.927 178.602 176.870 -0.325 0.000 1.077 48 L CA 1.787 56.440 54.840 -0.312 0.000 0.747 48 L CB -0.565 41.242 42.059 -0.420 0.000 0.896 48 L HN 0.252 nan 8.230 nan 0.000 0.432 49 Q N -0.477 119.042 119.800 -0.468 0.000 2.119 49 Q HA -0.268 3.954 4.340 -0.198 0.000 0.201 49 Q C 2.189 178.065 176.000 -0.207 0.000 0.972 49 Q CA 1.907 57.480 55.803 -0.384 0.000 0.847 49 Q CB -0.391 28.049 28.738 -0.496 0.000 0.903 49 Q HN 0.745 nan 8.270 nan 0.000 0.433 50 Q N 0.387 120.082 119.800 -0.175 0.000 2.084 50 Q HA -0.132 4.089 4.340 -0.198 0.000 0.202 50 Q C 2.009 177.975 176.000 -0.056 0.000 0.978 50 Q CA 1.123 56.871 55.803 -0.092 0.000 0.844 50 Q CB -0.024 28.674 28.738 -0.067 0.000 0.898 50 Q HN 0.379 nan 8.270 nan 0.000 0.426 51 I N 0.493 121.027 120.570 -0.060 0.000 2.439 51 I HA -0.200 3.851 4.170 -0.198 0.000 0.251 51 I C 2.503 178.605 176.117 -0.025 0.000 1.139 51 I CA 0.879 62.170 61.300 -0.015 0.000 1.438 51 I CB -0.312 37.695 38.000 0.011 0.000 1.085 51 I HN 0.219 nan 8.210 nan 0.000 0.427 52 K N 1.316 121.677 120.400 -0.065 0.000 2.097 52 K HA -0.165 4.036 4.320 -0.198 0.000 0.206 52 K C 1.310 177.889 176.600 -0.034 0.000 1.049 52 K CA 1.531 57.785 56.287 -0.055 0.000 0.933 52 K CB 0.067 32.509 32.500 -0.096 0.000 0.717 52 K HN 0.280 nan 8.250 nan 0.000 0.442 53 N N 1.034 119.710 118.700 -0.041 0.000 2.280 53 N HA -0.046 4.575 4.740 -0.198 0.000 0.192 53 N C -0.646 174.858 175.510 -0.010 0.000 1.109 53 N CA 0.263 53.297 53.050 -0.025 0.000 0.855 53 N CB 0.328 38.795 38.487 -0.034 0.000 0.974 53 N HN 0.189 nan 8.380 nan 0.000 0.482 54 D N 1.221 121.619 120.400 -0.004 0.000 2.411 54 D HA 0.091 4.612 4.640 -0.198 0.000 0.225 54 D C 0.682 176.992 176.300 0.017 0.000 1.156 54 D CA -0.045 53.961 54.000 0.009 0.000 0.874 54 D CB 0.694 41.505 40.800 0.018 0.000 1.034 54 D HN 0.097 nan 8.370 nan 0.000 0.502 55 E N 2.009 122.218 120.200 0.015 0.000 2.338 55 E HA -0.135 4.096 4.350 -0.198 0.000 0.197 55 E C 0.701 177.316 176.600 0.025 0.000 1.007 55 E CA 0.671 57.082 56.400 0.019 0.000 0.849 55 E CB 0.307 30.016 29.700 0.015 0.000 0.774 55 E HN 0.624 nan 8.360 nan 0.000 0.506 56 E N 0.329 120.544 120.200 0.024 0.000 2.512 56 E HA 0.047 4.278 4.350 -0.198 0.000 0.195 56 E C 0.048 176.671 176.600 0.039 0.000 1.083 56 E CA 0.239 56.655 56.400 0.028 0.000 0.873 56 E CB 0.247 29.960 29.700 0.021 0.000 0.897 56 E HN 0.231 nan 8.360 nan 0.000 0.514 57 I N 0.805 121.401 120.570 0.044 0.000 2.439 57 I HA 0.037 4.088 4.170 -0.198 0.000 0.285 57 I C 0.933 177.089 176.117 0.064 0.000 1.021 57 I CA -0.281 61.054 61.300 0.059 0.000 1.091 57 I CB 1.918 39.954 38.000 0.060 0.000 1.242 57 I HN -0.049 nan 8.210 nan 0.000 0.439 58 S N 2.381 118.132 115.700 0.085 0.000 2.475 58 S HA 0.173 4.525 4.470 -0.198 0.000 0.224 58 S C 0.709 175.372 174.600 0.105 0.000 1.042 58 S CA 0.205 58.462 58.200 0.094 0.000 0.935 58 S CB 0.294 63.560 63.200 0.110 0.000 0.801 58 S HN 0.571 nan 8.310 nan 0.000 0.509 59 T N 2.500 117.121 114.554 0.112 0.000 2.893 59 T HA 0.611 4.842 4.350 -0.198 0.000 0.293 59 T C -1.542 173.179 174.700 0.035 0.000 1.027 59 T CA -0.579 61.568 62.100 0.078 0.000 0.988 59 T CB 2.042 70.962 68.868 0.086 0.000 1.043 59 T HN 0.236 nan 8.240 nan 0.000 0.461 60 L N 3.919 125.164 121.223 0.037 0.000 2.275 60 L HA 0.676 4.897 4.340 -0.198 0.000 0.288 60 L C -1.217 175.672 176.870 0.031 0.000 1.046 60 L CA -0.409 54.466 54.840 0.059 0.000 0.805 60 L CB 0.255 42.346 42.059 0.054 0.000 1.193 60 L HN 0.632 nan 8.230 nan 0.000 0.426 61 I N 6.907 127.519 120.570 0.069 0.000 2.411 61 I HA 0.365 4.416 4.170 -0.198 0.000 0.284 61 I C -0.728 175.487 176.117 0.164 0.000 1.012 61 I CA -0.381 60.949 61.300 0.049 0.000 1.119 61 I CB 1.496 39.473 38.000 -0.039 0.000 1.261 61 I HN 0.507 nan 8.210 nan 0.000 0.448 62 I N 5.851 126.479 120.570 0.098 0.000 2.330 62 I HA 0.192 4.243 4.170 -0.198 0.000 0.289 62 I C -0.214 175.969 176.117 0.110 0.000 1.001 62 I CA -0.504 60.869 61.300 0.122 0.000 1.193 62 I CB 1.292 39.246 38.000 -0.077 0.000 1.345 62 I HN 0.489 nan 8.210 nan 0.000 0.461 63 F N 6.743 126.717 119.950 0.041 0.000 2.659 63 F HA 0.291 4.709 4.527 -0.180 0.000 0.360 63 F C 0.393 176.156 175.800 -0.062 0.000 1.218 63 F CA 0.485 58.475 58.000 -0.016 0.000 1.317 63 F CB -0.410 38.596 39.000 0.011 0.000 1.697 63 F HN 0.449 nan 8.300 nan 0.000 0.637 64 E N 1.011 121.069 120.200 -0.237 0.000 2.409 64 E HA 0.052 4.283 4.350 -0.198 0.000 0.280 64 E C -1.532 174.917 176.600 -0.252 0.000 1.079 64 E CA -0.801 55.447 56.400 -0.254 0.000 0.840 64 E CB 1.678 31.311 29.700 -0.112 0.000 1.309 64 E HN 0.342 nan 8.360 nan 0.000 0.447 65 Q N 2.242 121.928 119.800 -0.190 0.000 2.307 65 Q HA 0.351 4.573 4.340 -0.198 0.000 0.259 65 Q C -0.667 175.283 176.000 -0.084 0.000 0.998 65 Q CA -0.126 55.635 55.803 -0.070 0.000 0.923 65 Q CB 0.388 29.119 28.738 -0.012 0.000 1.196 65 Q HN 0.363 nan 8.270 nan 0.000 0.416 66 L N 3.829 125.033 121.223 -0.032 0.000 2.357 66 L HA 0.403 4.624 4.340 -0.198 0.000 0.273 66 L C 0.151 177.135 176.870 0.190 0.000 1.080 66 L CA -0.697 54.070 54.840 -0.122 0.000 0.803 66 L CB 1.139 42.879 42.059 -0.532 0.000 1.174 66 L HN 0.573 nan 8.230 nan 0.000 0.443 67 K N 2.445 123.017 120.400 0.287 0.000 2.202 67 K HA 0.158 4.359 4.320 -0.198 0.000 0.264 67 K C -1.671 174.979 176.600 0.084 0.000 1.010 67 K CA -1.469 54.879 56.287 0.101 0.000 0.940 67 K CB 0.602 33.050 32.500 -0.087 0.000 0.983 67 K HN 0.252 nan 8.250 nan 0.000 0.475 68 P HA -0.236 nan 4.420 nan 0.000 0.217 68 P C 1.056 178.351 177.300 -0.009 0.000 1.148 68 P CA 1.253 64.358 63.100 0.008 0.000 0.828 68 P CB 0.100 31.740 31.700 -0.099 0.000 0.783 69 R N -0.405 120.005 120.500 -0.149 0.000 2.096 69 R HA -0.219 4.002 4.340 -0.198 0.000 0.240 69 R C 1.965 178.146 176.300 -0.199 0.000 1.139 69 R CA 1.933 57.895 56.100 -0.230 0.000 0.952 69 R CB -0.829 29.244 30.300 -0.379 0.000 0.854 69 R HN 0.305 nan 8.270 nan 0.000 0.436 70 H N -1.066 117.980 119.070 -0.041 0.000 2.326 70 H HA -0.080 4.360 4.556 -0.194 0.000 0.301 70 H C 1.932 177.211 175.328 -0.081 0.000 1.081 70 H CA 1.872 57.864 56.048 -0.093 0.000 1.334 70 H CB -0.255 29.393 29.762 -0.190 0.000 1.385 70 H HN 0.152 nan 8.280 nan 0.000 0.504 71 F N 0.687 120.671 119.950 0.058 0.000 2.091 71 F HA -0.230 4.180 4.527 -0.195 0.000 0.299 71 F C 2.329 178.142 175.800 0.020 0.000 1.103 71 F CA 1.344 59.358 58.000 0.024 0.000 1.228 71 F CB -0.461 38.524 39.000 -0.025 0.000 0.984 71 F HN 0.116 nan 8.300 nan 0.000 0.477 72 I N -0.048 120.626 120.570 0.174 0.000 2.113 72 I HA -0.358 3.693 4.170 -0.198 0.000 0.238 72 I C 1.985 178.150 176.117 0.080 0.000 1.070 72 I CA 1.962 63.315 61.300 0.088 0.000 1.332 72 I CB -0.737 37.275 38.000 0.020 0.000 1.044 72 I HN 0.196 nan 8.210 nan 0.000 0.402 73 N N 0.904 119.629 118.700 0.043 0.000 2.120 73 N HA -0.149 4.472 4.740 -0.198 0.000 0.188 73 N C 1.958 177.624 175.510 0.261 0.000 1.024 73 N CA 1.116 54.197 53.050 0.052 0.000 0.852 73 N CB -0.079 38.275 38.487 -0.222 0.000 1.003 73 N HN 0.307 nan 8.380 nan 0.000 0.424 74 I N 0.885 121.599 120.570 0.241 0.000 2.353 74 I HA -0.176 3.875 4.170 -0.198 0.000 0.248 74 I C 2.249 178.460 176.117 0.157 0.000 1.119 74 I CA 0.952 62.390 61.300 0.229 0.000 1.417 74 I CB -0.135 37.929 38.000 0.107 0.000 1.078 74 I HN 0.092 nan 8.210 nan 0.000 0.421 75 R N 0.602 121.190 120.500 0.146 0.000 2.115 75 R HA -0.025 4.196 4.340 -0.198 0.000 0.226 75 R C 2.172 178.536 176.300 0.106 0.000 1.100 75 R CA 0.787 56.962 56.100 0.124 0.000 0.980 75 R CB -0.120 30.261 30.300 0.135 0.000 0.875 75 R HN 0.337 nan 8.270 nan 0.000 0.445 76 R N 0.282 120.852 120.500 0.118 0.000 2.316 76 R HA -0.025 4.196 4.340 -0.198 0.000 0.202 76 R C 1.212 177.581 176.300 0.115 0.000 1.029 76 R CA 0.571 56.733 56.100 0.105 0.000 1.018 76 R CB 0.179 30.540 30.300 0.100 0.000 0.888 76 R HN 0.225 nan 8.270 nan 0.000 0.471 77 E N 0.451 120.729 120.200 0.130 0.000 2.206 77 E HA 0.056 4.287 4.350 -0.198 0.000 0.195 77 E C 2.081 178.709 176.600 0.047 0.000 0.935 77 E CA 0.415 56.875 56.400 0.100 0.000 0.875 77 E CB 0.166 29.929 29.700 0.105 0.000 0.841 77 E HN 0.237 nan 8.360 nan 0.000 0.477 78 L N 0.696 121.949 121.223 0.049 0.000 2.044 78 L HA -0.049 4.173 4.340 -0.198 0.000 0.205 78 L C 0.653 177.546 176.870 0.038 0.000 1.075 78 L CA 0.799 55.658 54.840 0.033 0.000 0.747 78 L CB -0.417 41.667 42.059 0.042 0.000 0.903 78 L HN 0.019 nan 8.230 nan 0.000 0.435 82 E N 1.396 121.648 120.200 0.087 0.000 2.313 82 E HA 0.275 4.506 4.350 -0.198 0.000 0.272 82 E C -0.868 175.787 176.600 0.093 0.000 1.038 82 E CA -0.568 55.892 56.400 0.100 0.000 0.863 82 E CB 2.250 32.020 29.700 0.116 0.000 1.060 82 E HN 0.273 nan 8.360 nan 0.000 0.402 83 V N 4.241 124.228 119.914 0.121 0.000 2.495 83 V HA 0.460 4.462 4.120 -0.198 0.000 0.298 83 V C -1.118 175.083 176.094 0.178 0.000 1.031 83 V CA -0.594 61.768 62.300 0.103 0.000 0.871 83 V CB 0.936 32.799 31.823 0.067 0.000 0.988 83 V HN 0.466 nan 8.190 nan 0.000 0.432 84 L N 6.581 127.864 121.223 0.100 0.000 2.385 84 L HA 0.620 4.842 4.340 -0.198 0.000 0.273 84 L C -0.737 176.177 176.870 0.074 0.000 0.990 84 L CA -0.781 54.140 54.840 0.134 0.000 0.821 84 L CB 2.068 44.152 42.059 0.042 0.000 1.279 84 L HN 0.782 nan 8.230 nan 0.000 0.412 85 D N 1.903 122.397 120.400 0.157 0.000 2.549 85 D HA 0.140 4.661 4.640 -0.198 0.000 0.270 85 D C 0.718 176.986 176.300 -0.053 0.000 1.181 85 D CA -0.716 53.300 54.000 0.026 0.000 1.070 85 D CB 1.088 41.945 40.800 0.096 0.000 1.154 85 D HN 0.357 nan 8.370 nan 0.000 0.602 86 K N -0.495 119.782 120.400 -0.206 0.000 2.044 86 K HA -0.139 4.062 4.320 -0.198 0.000 0.210 86 K C 2.024 178.456 176.600 -0.280 0.000 1.049 86 K CA 1.209 57.272 56.287 -0.373 0.000 0.927 86 K CB -0.228 31.872 32.500 -0.667 0.000 0.713 86 K HN 0.498 nan 8.250 nan 0.000 0.443 87 I N 1.114 121.512 120.570 -0.286 0.000 2.142 87 I HA -0.313 3.739 4.170 -0.198 0.000 0.240 87 I C 2.346 178.284 176.117 -0.297 0.000 1.078 87 I CA 1.160 62.232 61.300 -0.380 0.000 1.343 87 I CB -0.266 37.272 38.000 -0.770 0.000 1.046 87 I HN 0.206 nan 8.210 nan 0.000 0.405 88 L N -0.023 121.090 121.223 -0.183 0.000 2.083 88 L HA -0.220 4.001 4.340 -0.198 0.000 0.209 88 L C 2.578 179.406 176.870 -0.072 0.000 1.083 88 L CA 0.797 55.595 54.840 -0.070 0.000 0.752 88 L CB -0.501 41.602 42.059 0.073 0.000 0.899 88 L HN 0.306 nan 8.230 nan 0.000 0.433 89 L N 0.079 121.256 121.223 -0.076 0.000 1.994 89 L HA -0.205 4.016 4.340 -0.198 0.000 0.208 89 L C 2.341 179.112 176.870 -0.166 0.000 1.071 89 L CA 1.779 56.579 54.840 -0.066 0.000 0.745 89 L CB -0.503 41.543 42.059 -0.022 0.000 0.892 89 L HN 0.081 nan 8.230 nan 0.000 0.431 90 L N -1.176 119.876 121.223 -0.285 0.000 2.042 90 L HA -0.254 3.967 4.340 -0.198 0.000 0.210 90 L C 2.585 178.818 176.870 -1.061 0.000 1.076 90 L CA 1.381 55.846 54.840 -0.624 0.000 0.749 90 L CB -0.638 41.113 42.059 -0.513 0.000 0.893 90 L HN 0.328 nan 8.230 nan 0.000 0.432 91 L N -0.351 120.550 121.223 -0.537 0.000 2.083 91 L HA -0.232 3.990 4.340 -0.198 0.000 0.209 91 L C 2.614 179.407 176.870 -0.128 0.000 1.083 91 L CA 1.382 56.075 54.840 -0.244 0.000 0.752 91 L CB -0.479 41.549 42.059 -0.051 0.000 0.899 91 L HN 0.356 nan 8.230 nan 0.000 0.433 92 E N 0.734 120.869 120.200 -0.107 0.000 2.150 92 E HA -0.208 4.023 4.350 -0.198 0.000 0.193 92 E C 2.267 178.875 176.600 0.014 0.000 0.985 92 E CA 0.960 57.358 56.400 -0.002 0.000 0.814 92 E CB 0.049 29.780 29.700 0.050 0.000 0.752 92 E HN 0.489 nan 8.360 nan 0.000 0.466 93 I N 0.244 120.770 120.570 -0.074 0.000 2.286 93 I HA -0.215 3.836 4.170 -0.198 0.000 0.245 93 I C 1.793 178.069 176.117 0.265 0.000 1.104 93 I CA 0.605 61.936 61.300 0.052 0.000 1.397 93 I CB -0.290 37.700 38.000 -0.016 0.000 1.072 93 I HN 0.127 nan 8.210 nan 0.000 0.417 94 F N 1.379 121.445 119.950 0.192 0.000 2.134 94 F HA -0.177 4.233 4.527 -0.195 0.000 0.299 94 F C 2.709 178.598 175.800 0.148 0.000 1.097 94 F CA 0.903 59.007 58.000 0.173 0.000 1.264 94 F CB -1.602 37.478 39.000 0.135 0.000 1.001 94 F HN 0.019 nan 8.300 nan 0.000 0.479 95 A N 0.281 123.265 122.820 0.274 0.000 1.940 95 A HA -0.135 4.066 4.320 -0.198 0.000 0.219 95 A C 2.332 179.983 177.584 0.112 0.000 1.176 95 A CA 1.409 53.543 52.037 0.162 0.000 0.631 95 A CB -1.124 17.940 19.000 0.107 0.000 0.814 95 A HN 0.405 nan 8.150 nan 0.000 0.446 96 L N -1.854 119.427 121.223 0.095 0.000 2.093 96 L HA -0.164 4.057 4.340 -0.198 0.000 0.208 96 L C 2.491 179.304 176.870 -0.094 0.000 1.085 96 L CA 1.482 56.305 54.840 -0.028 0.000 0.755 96 L CB -0.550 41.447 42.059 -0.102 0.000 0.904 96 L HN 0.482 nan 8.230 nan 0.000 0.435 97 H N -0.359 118.742 119.070 0.052 0.000 2.384 97 H HA 0.200 4.636 4.556 -0.200 0.000 0.300 97 H C 1.295 176.633 175.328 0.016 0.000 1.057 97 H CA 0.382 56.442 56.048 0.021 0.000 1.370 97 H CB -0.105 29.677 29.762 0.033 0.000 1.417 97 H HN 0.269 nan 8.280 nan 0.000 0.527 98 A N 0.811 123.731 122.820 0.166 0.000 2.567 98 A HA 0.268 4.469 4.320 -0.198 0.000 0.240 98 A C 1.577 179.191 177.584 0.051 0.000 1.053 98 A CA 0.839 52.930 52.037 0.090 0.000 0.755 98 A CB -0.242 18.814 19.000 0.094 0.000 0.978 98 A HN 0.620 nan 8.150 nan 0.000 0.507 99 G N 0.972 109.790 108.800 0.029 0.000 2.815 99 G HA2 0.308 4.149 3.960 -0.198 0.000 0.215 99 G HA3 0.308 4.149 3.960 -0.198 0.000 0.215 99 G C 0.634 175.529 174.900 -0.009 0.000 1.054 99 G CA 0.773 45.878 45.100 0.008 0.000 0.832 99 G HN 1.177 nan 8.290 nan 0.000 0.557 100 S N -0.125 115.570 115.700 -0.008 0.000 2.585 100 S HA 0.379 4.730 4.470 -0.198 0.000 0.277 100 S C 1.020 175.617 174.600 -0.006 0.000 1.241 100 S CA -0.341 57.844 58.200 -0.025 0.000 1.041 100 S CB 2.549 65.735 63.200 -0.025 0.000 0.987 100 S HN 0.167 nan 8.310 nan 0.000 0.512 101 K N 1.173 121.565 120.400 -0.013 0.000 2.097 101 K HA -0.166 4.036 4.320 -0.198 0.000 0.206 101 K C 2.011 178.618 176.600 0.012 0.000 1.049 101 K CA 1.614 57.901 56.287 -0.000 0.000 0.933 101 K CB -0.224 32.273 32.500 -0.006 0.000 0.717 101 K HN 0.864 nan 8.250 nan 0.000 0.442 102 E N -0.059 120.148 120.200 0.012 0.000 2.051 102 E HA -0.220 4.011 4.350 -0.198 0.000 0.192 102 E C 1.780 178.399 176.600 0.030 0.000 0.991 102 E CA 1.175 57.590 56.400 0.024 0.000 0.799 102 E CB -0.157 29.562 29.700 0.032 0.000 0.748 102 E HN 0.429 nan 8.360 nan 0.000 0.449 103 A N 1.363 124.198 122.820 0.025 0.000 1.858 103 A HA -0.222 3.980 4.320 -0.198 0.000 0.216 103 A C 2.056 179.670 177.584 0.050 0.000 1.190 103 A CA 1.847 53.900 52.037 0.027 0.000 0.617 103 A CB -0.462 18.545 19.000 0.012 0.000 0.827 103 A HN 0.175 nan 8.150 nan 0.000 0.443 104 K N -0.939 119.488 120.400 0.046 0.000 2.044 104 K HA -0.183 4.018 4.320 -0.198 0.000 0.210 104 K C 2.112 178.744 176.600 0.053 0.000 1.049 104 K CA 2.025 58.344 56.287 0.053 0.000 0.927 104 K CB -0.335 32.187 32.500 0.037 0.000 0.713 104 K HN 0.528 nan 8.250 nan 0.000 0.443 105 M N 0.420 120.045 119.600 0.042 0.000 2.200 105 M HA -0.159 4.203 4.480 -0.198 0.000 0.265 105 M C 2.273 178.602 176.300 0.049 0.000 1.066 105 M CA 1.284 56.608 55.300 0.040 0.000 1.127 105 M CB -0.084 32.534 32.600 0.030 0.000 1.379 105 M HN 0.095 nan 8.290 nan 0.000 0.420 106 Q N 0.539 120.371 119.800 0.054 0.000 2.050 106 Q HA -0.127 4.094 4.340 -0.198 0.000 0.202 106 Q C 2.058 178.110 176.000 0.085 0.000 0.980 106 Q CA 1.659 57.500 55.803 0.063 0.000 0.840 106 Q CB -0.479 28.295 28.738 0.060 0.000 0.898 106 Q HN 0.591 nan 8.270 nan 0.000 0.424 107 I N 0.690 121.323 120.570 0.106 0.000 2.127 107 I HA -0.285 3.766 4.170 -0.198 0.000 0.241 107 I C 2.470 178.650 176.117 0.106 0.000 1.075 107 I CA 1.432 62.820 61.300 0.148 0.000 1.334 107 I CB -0.337 37.772 38.000 0.181 0.000 1.040 107 I HN 0.178 nan 8.210 nan 0.000 0.405 108 E N 1.340 121.589 120.200 0.080 0.000 2.085 108 E HA -0.256 3.975 4.350 -0.198 0.000 0.194 108 E C 1.992 178.624 176.600 0.054 0.000 0.994 108 E CA 1.363 57.799 56.400 0.060 0.000 0.801 108 E CB -0.335 29.394 29.700 0.048 0.000 0.743 108 E HN 0.340 nan 8.360 nan 0.000 0.453 109 L N 0.339 121.594 121.223 0.054 0.000 1.994 109 L HA -0.070 4.151 4.340 -0.198 0.000 0.208 109 L C 2.275 179.179 176.870 0.056 0.000 1.071 109 L CA 2.496 57.364 54.840 0.048 0.000 0.745 109 L CB -1.171 40.916 42.059 0.045 0.000 0.892 109 L HN 0.185 nan 8.230 nan 0.000 0.431 110 A N -0.425 122.436 122.820 0.069 0.000 1.908 110 A HA -0.269 3.932 4.320 -0.198 0.000 0.218 110 A C 2.548 180.180 177.584 0.079 0.000 1.181 110 A CA 1.969 54.050 52.037 0.075 0.000 0.627 110 A CB -0.707 18.344 19.000 0.086 0.000 0.818 110 A HN 0.552 nan 8.150 nan 0.000 0.445 111 R N -0.346 120.197 120.500 0.071 0.000 2.070 111 R HA -0.057 4.164 4.340 -0.198 0.000 0.233 111 R C 2.042 178.381 176.300 0.065 0.000 1.137 111 R CA 1.634 57.775 56.100 0.068 0.000 0.945 111 R CB -0.455 29.875 30.300 0.051 0.000 0.845 111 R HN 0.505 nan 8.270 nan 0.000 0.430 112 L N 0.808 122.058 121.223 0.045 0.000 2.127 112 L HA -0.211 4.010 4.340 -0.198 0.000 0.211 112 L C 2.589 179.474 176.870 0.025 0.000 1.089 112 L CA 1.536 56.392 54.840 0.025 0.000 0.757 112 L CB -0.381 41.691 42.059 0.022 0.000 0.899 112 L HN 0.264 nan 8.230 nan 0.000 0.434 113 K N -0.866 119.563 120.400 0.049 0.000 1.985 113 K HA -0.231 3.970 4.320 -0.198 0.000 0.210 113 K C 2.191 178.830 176.600 0.066 0.000 1.047 113 K CA 1.694 58.012 56.287 0.052 0.000 0.932 113 K CB -0.362 32.179 32.500 0.068 0.000 0.716 113 K HN 0.092 nan 8.250 nan 0.000 0.439 114 Y N 2.278 122.544 120.300 -0.057 0.000 2.165 114 Y HA -0.207 4.223 4.550 -0.199 0.000 0.286 114 Y C 2.073 177.884 175.900 -0.149 0.000 1.155 114 Y CA 1.518 59.560 58.100 -0.096 0.000 1.164 114 Y CB 0.077 38.472 38.460 -0.108 0.000 0.978 114 Y HN 0.093 nan 8.280 nan 0.000 0.513 115 E N -0.276 119.881 120.200 -0.072 0.000 2.274 115 E HA -0.155 4.076 4.350 -0.198 0.000 0.194 115 E C 2.324 178.838 176.600 -0.143 0.000 0.996 115 E CA 0.384 56.685 56.400 -0.166 0.000 0.840 115 E CB -0.343 29.302 29.700 -0.090 0.000 0.772 115 E HN 0.415 nan 8.360 nan 0.000 0.491 116 L N 1.520 122.687 121.223 -0.093 0.000 1.961 116 L HA -0.111 4.110 4.340 -0.198 0.000 0.210 116 L C -0.765 176.047 176.870 -0.097 0.000 1.072 116 L CA 2.143 56.940 54.840 -0.072 0.000 0.749 116 L CB -1.821 40.214 42.059 -0.039 0.000 0.889 116 L HN -0.001 nan 8.230 nan 0.000 0.432 117 P HA -0.189 nan 4.420 nan 0.000 0.216 117 P C 2.113 179.318 177.300 -0.159 0.000 1.153 117 P CA 1.612 64.633 63.100 -0.132 0.000 0.858 117 P CB 0.019 31.624 31.700 -0.159 0.000 0.789 118 I N -0.986 119.442 120.570 -0.235 0.000 2.091 118 I HA -0.266 3.785 4.170 -0.198 0.000 0.239 118 I C 2.409 178.449 176.117 -0.129 0.000 1.061 118 I CA 1.711 62.876 61.300 -0.226 0.000 1.317 118 I CB -0.591 37.196 38.000 -0.355 0.000 1.031 118 I HN -0.092 nan 8.210 nan 0.000 0.401 119 I N 0.497 120.999 120.570 -0.113 0.000 2.546 119 I HA -0.258 3.793 4.170 -0.198 0.000 0.255 119 I C 2.430 178.512 176.117 -0.058 0.000 1.163 119 I CA 1.257 62.516 61.300 -0.069 0.000 1.457 119 I CB -0.128 37.838 38.000 -0.056 0.000 1.092 119 I HN 0.182 nan 8.210 nan 0.000 0.434 120 K N 0.851 121.211 120.400 -0.067 0.000 2.365 120 K HA -0.183 4.018 4.320 -0.198 0.000 0.199 120 K C 1.462 178.031 176.600 -0.052 0.000 1.045 120 K CA 0.860 57.115 56.287 -0.053 0.000 0.962 120 K CB 0.053 32.520 32.500 -0.055 0.000 0.759 120 K HN 0.323 nan 8.250 nan 0.000 0.469 121 E N 0.810 120.972 120.200 -0.062 0.000 2.320 121 E HA 0.016 4.247 4.350 -0.198 0.000 0.189 121 E C -0.811 175.761 176.600 -0.047 0.000 1.100 121 E CA -0.042 56.323 56.400 -0.058 0.000 1.009 121 E CB 0.368 30.026 29.700 -0.070 0.000 1.145 121 E HN 0.089 nan 8.360 nan 0.000 0.454 178 N N 0.170 118.874 118.700 0.006 0.000 2.610 178 N HA -0.146 4.475 4.740 -0.198 0.000 0.271 178 N C -1.110 174.399 175.510 -0.001 0.000 1.146 178 N CA 0.677 53.730 53.050 0.006 0.000 0.711 178 N CB -1.220 37.270 38.487 0.005 0.000 0.883 178 N HN 0.659 nan 8.380 nan 0.000 0.548 179 I N 1.148 121.718 120.570 -0.000 0.000 2.428 179 I HA 0.278 4.329 4.170 -0.198 0.000 0.279 179 I C -1.881 174.237 176.117 0.001 0.000 1.040 179 I CA -1.658 59.641 61.300 -0.003 0.000 1.171 179 I CB 1.225 39.222 38.000 -0.005 0.000 1.312 179 I HN -0.084 nan 8.210 nan 0.000 0.470 180 P HA 0.200 nan 4.420 nan 0.000 0.275 180 P C -0.635 176.669 177.300 0.008 0.000 1.228 180 P CA -0.290 62.810 63.100 -0.000 0.000 0.786 180 P CB 0.747 32.435 31.700 -0.021 0.000 0.927 181 S N 2.224 117.935 115.700 0.018 0.000 2.420 181 S HA 0.389 4.740 4.470 -0.198 0.000 0.313 181 S C -0.059 174.555 174.600 0.023 0.000 1.079 181 S CA -0.435 57.782 58.200 0.029 0.000 1.104 181 S CB -0.009 63.214 63.200 0.040 0.000 0.969 181 S HN 0.212 nan 8.310 nan 0.000 0.471 182 I N 3.607 124.193 120.570 0.026 0.000 2.337 182 I HA 0.298 4.349 4.170 -0.198 0.000 0.285 182 I C 0.972 177.110 176.117 0.036 0.000 1.041 182 I CA -0.416 60.894 61.300 0.016 0.000 1.199 182 I CB 0.319 38.320 38.000 0.002 0.000 1.370 182 I HN 0.632 nan 8.210 nan 0.000 0.470 183 G N 7.275 116.085 108.800 0.016 0.000 2.370 183 G HA2 0.530 4.371 3.960 -0.198 0.000 0.272 183 G HA3 0.530 4.371 3.960 -0.198 0.000 0.272 183 G C -0.088 174.804 174.900 -0.014 0.000 1.208 183 G CA -0.426 44.677 45.100 0.004 0.000 0.856 183 G HN 0.549 nan 8.290 nan 0.000 0.500 184 I N 3.113 123.681 120.570 -0.004 0.000 2.297 184 I HA 0.240 4.291 4.170 -0.198 0.000 0.291 184 I C 0.387 176.427 176.117 -0.129 0.000 1.033 184 I CA -0.623 60.661 61.300 -0.026 0.000 1.253 184 I CB 1.062 39.097 38.000 0.057 0.000 1.396 184 I HN 0.293 nan 8.210 nan 0.000 0.476 185 V N 3.080 122.877 119.914 -0.194 0.000 3.019 185 V HA 1.122 5.123 4.120 -0.198 0.000 0.317 185 V C 0.153 175.972 176.094 -0.458 0.000 1.094 185 V CA -0.371 61.681 62.300 -0.413 0.000 1.000 185 V CB 1.541 33.122 31.823 -0.404 0.000 1.060 185 V HN 0.944 nan 8.190 nan 0.000 0.443 186 G N -0.121 108.138 108.800 -0.901 0.000 2.368 186 G HA2 0.242 4.083 3.960 -0.198 0.000 0.302 186 G HA3 0.242 4.083 3.960 -0.198 0.000 0.302 186 G C -1.693 172.928 174.900 -0.466 0.000 1.329 186 G CA -0.820 43.979 45.100 -0.502 0.000 0.935 186 G HN 0.927 nan 8.290 nan 0.000 0.590 187 Y N -0.178 120.153 120.300 0.052 0.000 2.299 187 Y HA 0.379 4.810 4.550 -0.199 0.000 0.335 187 Y C 2.251 178.188 175.900 0.061 0.000 1.287 187 Y CA 0.956 59.135 58.100 0.132 0.000 1.424 187 Y CB 1.113 39.702 38.460 0.215 0.000 1.326 187 Y HN 0.447 nan 8.280 nan 0.000 0.567 188 T N 0.653 115.378 114.554 0.284 0.000 3.227 188 T HA -0.078 4.153 4.350 -0.198 0.000 0.257 188 T C 0.681 175.464 174.700 0.138 0.000 1.162 188 T CA 0.730 62.928 62.100 0.163 0.000 1.051 188 T CB -0.516 68.447 68.868 0.158 0.000 0.953 188 T HN 0.603 nan 8.240 nan 0.000 0.535 189 N N -0.175 118.632 118.700 0.178 0.000 2.194 189 N HA 0.023 4.644 4.740 -0.198 0.000 0.231 189 N C 0.984 176.559 175.510 0.109 0.000 1.247 189 N CA 0.019 53.135 53.050 0.109 0.000 0.884 189 N CB 0.023 38.560 38.487 0.083 0.000 1.146 189 N HN 0.309 nan 8.380 nan 0.000 0.516 190 S N -1.216 114.571 115.700 0.144 0.000 2.575 190 S HA 0.328 4.679 4.470 -0.198 0.000 0.215 190 S C 1.378 176.020 174.600 0.070 0.000 0.966 190 S CA 0.332 58.610 58.200 0.129 0.000 0.911 190 S CB -0.408 62.886 63.200 0.157 0.000 0.780 190 S HN 0.508 nan 8.310 nan 0.000 0.514 191 G N 1.829 110.661 108.800 0.053 0.000 2.147 191 G HA2 -0.291 3.550 3.960 -0.198 0.000 0.244 191 G HA3 -0.291 3.550 3.960 -0.198 0.000 0.244 191 G C 0.693 175.618 174.900 0.042 0.000 1.005 191 G CA 0.480 45.602 45.100 0.038 0.000 0.713 191 G HN 0.483 nan 8.290 nan 0.000 0.515 192 K N -0.526 119.897 120.400 0.038 0.000 2.000 192 K HA -0.177 4.025 4.320 -0.198 0.000 0.218 192 K C 2.698 179.338 176.600 0.067 0.000 1.053 192 K CA 2.294 58.599 56.287 0.030 0.000 0.946 192 K CB -0.469 32.021 32.500 -0.017 0.000 0.723 192 K HN 0.428 nan 8.250 nan 0.000 0.446 193 T N 0.864 115.452 114.554 0.057 0.000 2.720 193 T HA -0.144 4.087 4.350 -0.198 0.000 0.268 193 T C 2.113 176.888 174.700 0.124 0.000 1.037 193 T CA 1.736 63.887 62.100 0.086 0.000 1.144 193 T CB -0.293 68.606 68.868 0.053 0.000 0.864 193 T HN 0.179 nan 8.240 nan 0.000 0.444 194 S N 1.336 117.081 115.700 0.075 0.000 2.370 194 S HA -0.074 4.277 4.470 -0.198 0.000 0.226 194 S C 1.937 176.571 174.600 0.057 0.000 1.033 194 S CA 0.881 59.114 58.200 0.054 0.000 1.011 194 S CB -0.534 62.684 63.200 0.030 0.000 0.852 194 S HN 0.284 nan 8.310 nan 0.000 0.457 195 L N 0.951 122.215 121.223 0.069 0.000 2.017 195 L HA 0.033 4.254 4.340 -0.198 0.000 0.208 195 L C 1.923 178.836 176.870 0.072 0.000 1.073 195 L CA 1.621 56.496 54.840 0.058 0.000 0.745 195 L CB -0.906 41.189 42.059 0.060 0.000 0.894 195 L HN 0.299 nan 8.230 nan 0.000 0.432 196 F N 0.652 120.589 119.950 -0.021 0.000 2.095 196 F HA -0.272 4.135 4.527 -0.199 0.000 0.298 196 F C 2.223 177.990 175.800 -0.055 0.000 1.104 196 F CA 2.022 60.006 58.000 -0.027 0.000 1.232 196 F CB -0.399 38.590 39.000 -0.017 0.000 0.987 196 F HN 0.262 nan 8.300 nan 0.000 0.475 197 N N -0.054 118.687 118.700 0.068 0.000 2.309 197 N HA -0.127 4.494 4.740 -0.198 0.000 0.182 197 N C 1.970 177.400 175.510 -0.134 0.000 1.018 197 N CA 1.372 54.388 53.050 -0.058 0.000 0.876 197 N CB -0.515 37.990 38.487 0.031 0.000 0.972 197 N HN 0.269 nan 8.380 nan 0.000 0.434 198 S N 0.761 116.407 115.700 -0.090 0.000 2.377 198 S HA 0.128 4.479 4.470 -0.198 0.000 0.223 198 S C 2.016 176.546 174.600 -0.118 0.000 1.030 198 S CA 0.417 58.567 58.200 -0.083 0.000 0.970 198 S CB -0.051 63.124 63.200 -0.041 0.000 0.830 198 S HN 0.226 nan 8.310 nan 0.000 0.473 199 L N 0.935 122.070 121.223 -0.147 0.000 2.291 199 L HA -0.036 4.185 4.340 -0.198 0.000 0.214 199 L C 2.302 179.038 176.870 -0.224 0.000 1.120 199 L CA 0.935 55.684 54.840 -0.152 0.000 0.799 199 L CB -0.615 41.366 42.059 -0.131 0.000 0.925 199 L HN 0.307 nan 8.230 nan 0.000 0.446 200 T N -1.163 113.163 114.554 -0.380 0.000 3.010 200 T HA 0.132 4.364 4.350 -0.198 0.000 0.252 200 T C 1.209 175.673 174.700 -0.393 0.000 1.047 200 T CA 0.918 62.710 62.100 -0.513 0.000 1.140 200 T CB 0.251 68.553 68.868 -0.942 0.000 0.885 200 T HN 0.495 nan 8.240 nan 0.000 0.464 201 G N 1.558 110.184 108.800 -0.289 0.000 2.207 201 G HA2 -0.157 3.684 3.960 -0.198 0.000 0.216 201 G HA3 -0.157 3.684 3.960 -0.198 0.000 0.216 201 G C -0.103 174.681 174.900 -0.192 0.000 1.053 201 G CA -0.290 44.696 45.100 -0.190 0.000 0.764 201 G HN 0.432 nan 8.290 nan 0.000 0.495 216 P HA 0.319 nan 4.420 nan 0.000 0.264 216 P C 0.055 177.418 177.300 0.105 0.000 1.193 216 P CA -0.103 63.089 63.100 0.153 0.000 0.763 216 P CB 0.522 32.425 31.700 0.339 0.000 0.810 217 K N 2.019 122.404 120.400 -0.025 0.000 2.361 217 K HA 0.124 4.325 4.320 -0.198 0.000 0.196 217 K C 0.287 176.849 176.600 -0.063 0.000 1.039 217 K CA 0.691 56.857 56.287 -0.202 0.000 1.001 217 K CB 0.285 32.627 32.500 -0.263 0.000 0.795 217 K HN 0.270 nan 8.250 nan 0.000 0.495 218 R N -0.709 119.875 120.500 0.140 0.000 2.575 218 R HA 0.377 4.598 4.340 -0.198 0.000 0.293 218 R C -1.820 174.686 176.300 0.343 0.000 0.983 218 R CA -0.645 55.596 56.100 0.235 0.000 0.887 218 R CB 1.490 31.855 30.300 0.108 0.000 1.184 218 R HN -0.031 nan 8.270 nan 0.000 0.445 219 Y N 0.926 121.359 120.300 0.222 0.000 2.399 219 Y HA 0.566 4.998 4.550 -0.197 0.000 0.327 219 Y C -1.198 174.716 175.900 0.022 0.000 1.111 219 Y CA -0.730 57.429 58.100 0.097 0.000 1.047 219 Y CB 1.895 40.385 38.460 0.049 0.000 1.259 219 Y HN 0.766 nan 8.280 nan 0.000 0.434 220 A N 6.852 129.565 122.820 -0.177 0.000 2.328 220 A HA 0.673 4.874 4.320 -0.198 0.000 0.284 220 A C -0.652 176.935 177.584 0.006 0.000 1.160 220 A CA -0.473 51.520 52.037 -0.074 0.000 0.818 220 A CB -0.185 18.741 19.000 -0.123 0.000 1.087 220 A HN 0.737 nan 8.150 nan 0.000 0.504 221 I N 0.350 120.959 120.570 0.064 0.000 2.474 221 I HA 0.670 4.722 4.170 -0.198 0.000 0.294 221 I C -2.917 173.226 176.117 0.043 0.000 1.005 221 I CA -2.950 58.398 61.300 0.079 0.000 1.113 221 I CB 2.521 40.555 38.000 0.057 0.000 1.289 221 I HN 0.220 nan 8.210 nan 0.000 0.436 222 P HA 0.459 nan 4.420 nan 0.000 0.287 222 P C -0.883 176.442 177.300 0.041 0.000 1.294 222 P CA -0.001 63.120 63.100 0.036 0.000 0.776 222 P CB 0.782 32.497 31.700 0.025 0.000 0.889 223 I N 3.383 123.995 120.570 0.071 0.000 2.448 223 I HA 0.206 4.257 4.170 -0.198 0.000 0.281 223 I C 0.582 176.749 176.117 0.084 0.000 1.027 223 I CA -0.365 60.982 61.300 0.079 0.000 1.111 223 I CB 0.541 38.629 38.000 0.148 0.000 1.236 223 I HN 0.524 nan 8.210 nan 0.000 0.452 224 N N 3.444 122.120 118.700 -0.039 0.000 1.504 224 N HA -0.315 4.306 4.740 -0.198 0.000 0.155 224 N C 0.555 176.083 175.510 0.030 0.000 0.736 224 N CA 1.815 54.814 53.050 -0.085 0.000 1.095 224 N CB -0.662 37.611 38.487 -0.357 0.000 1.315 224 N HN 0.821 nan 8.380 nan 0.000 0.467 225 N N 2.036 120.805 118.700 0.115 0.000 2.236 225 N HA 0.117 4.738 4.740 -0.198 0.000 0.196 225 N C -0.455 175.132 175.510 0.127 0.000 1.114 225 N CA 0.527 53.643 53.050 0.110 0.000 0.859 225 N CB 0.272 38.821 38.487 0.103 0.000 0.982 225 N HN 0.346 nan 8.380 nan 0.000 0.493 226 R N -0.027 120.586 120.500 0.189 0.000 2.732 226 R HA 0.447 4.668 4.340 -0.198 0.000 0.278 226 R C -0.783 175.567 176.300 0.083 0.000 0.976 226 R CA -0.748 55.420 56.100 0.113 0.000 0.963 226 R CB 1.902 32.248 30.300 0.077 0.000 1.150 226 R HN -0.023 nan 8.270 nan 0.000 0.478 227 K N 2.235 122.658 120.400 0.039 0.000 2.413 227 K HA 0.375 4.576 4.320 -0.198 0.000 0.257 227 K C -1.276 175.332 176.600 0.013 0.000 0.946 227 K CA -0.600 55.703 56.287 0.026 0.000 0.823 227 K CB 1.013 33.518 32.500 0.008 0.000 1.109 227 K HN 0.324 nan 8.250 nan 0.000 0.427 228 I N 3.788 124.369 120.570 0.019 0.000 2.412 228 I HA 0.308 4.360 4.170 -0.198 0.000 0.296 228 I C -0.191 175.939 176.117 0.021 0.000 0.987 228 I CA -0.697 60.610 61.300 0.012 0.000 1.180 228 I CB 1.617 39.624 38.000 0.011 0.000 1.340 228 I HN 0.591 nan 8.210 nan 0.000 0.455 229 M N 7.412 127.026 119.600 0.023 0.000 2.151 229 M HA 0.396 4.757 4.480 -0.198 0.000 0.349 229 M C -1.228 175.121 176.300 0.081 0.000 1.284 229 M CA 0.073 55.399 55.300 0.044 0.000 1.173 229 M CB -0.158 32.461 32.600 0.031 0.000 1.469 229 M HN 0.346 nan 8.290 nan 0.000 0.439 230 L N 5.346 126.646 121.223 0.128 0.000 2.331 230 L HA 0.447 4.668 4.340 -0.198 0.000 0.278 230 L C -0.655 176.411 176.870 0.327 0.000 1.106 230 L CA -0.767 54.194 54.840 0.201 0.000 0.824 230 L CB 0.765 42.918 42.059 0.156 0.000 1.142 230 L HN 0.360 nan 8.230 nan 0.000 0.443 231 V N 2.098 122.158 119.914 0.243 0.000 2.376 231 V HA 0.113 4.114 4.120 -0.198 0.000 0.287 231 V C -0.240 175.886 176.094 0.054 0.000 1.015 231 V CA -0.614 61.777 62.300 0.151 0.000 0.834 231 V CB 1.595 33.463 31.823 0.076 0.000 1.001 231 V HN 0.611 nan 8.190 nan 0.000 0.428 232 D N 4.515 124.809 120.400 -0.175 0.000 2.455 232 D HA 0.126 4.647 4.640 -0.198 0.000 0.234 232 D C 0.918 177.183 176.300 -0.057 0.000 1.224 232 D CA 0.082 53.871 54.000 -0.350 0.000 0.999 232 D CB 0.505 40.703 40.800 -1.003 0.000 1.072 232 D HN 0.717 nan 8.370 nan 0.000 0.514 233 T N -0.433 114.088 114.554 -0.055 0.000 2.802 233 T HA 0.081 4.312 4.350 -0.198 0.000 0.305 233 T C 0.641 175.201 174.700 -0.234 0.000 1.053 233 T CA -0.886 61.172 62.100 -0.069 0.000 1.058 233 T CB 1.187 69.961 68.868 -0.156 0.000 0.988 233 T HN 0.102 nan 8.240 nan 0.000 0.539 234 V N 3.595 123.230 119.914 -0.466 0.000 2.599 234 V HA 0.268 4.269 4.120 -0.198 0.000 0.300 234 V C -2.134 173.745 176.094 -0.359 0.000 1.034 234 V CA -1.584 60.290 62.300 -0.709 0.000 1.115 234 V CB 0.074 31.636 31.823 -0.435 0.000 0.934 234 V HN 0.880 nan 8.190 nan 0.000 0.485 235 P HA 0.192 nan 4.420 nan 0.000 0.272 235 P C -0.790 176.500 177.300 -0.016 0.000 1.223 235 P CA -0.193 62.780 63.100 -0.212 0.000 0.784 235 P CB 0.230 31.901 31.700 -0.049 0.000 0.923 236 F N 1.463 121.377 119.950 -0.060 0.000 2.578 236 F HA 0.162 4.569 4.527 -0.199 0.000 0.376 236 F C 0.962 176.810 175.800 0.081 0.000 1.085 236 F CA 0.327 58.277 58.000 -0.082 0.000 1.260 236 F CB -0.673 37.883 39.000 -0.740 0.000 1.095 236 F HN 0.045 nan 8.300 nan 0.000 0.573 237 I N 4.368 125.102 120.570 0.273 0.000 2.436 237 I HA 0.413 4.464 4.170 -0.198 0.000 0.289 237 I C -0.129 176.034 176.117 0.078 0.000 1.010 237 I CA -0.906 60.459 61.300 0.109 0.000 1.098 237 I CB 1.941 39.860 38.000 -0.135 0.000 1.266 237 I HN 0.466 nan 8.210 nan 0.000 0.434 238 R N 3.298 123.914 120.500 0.194 0.000 2.457 238 R HA 0.520 4.741 4.340 -0.198 0.000 0.284 238 R C 0.517 176.873 176.300 0.093 0.000 1.024 238 R CA -0.412 55.780 56.100 0.153 0.000 1.025 238 R CB 1.238 31.646 30.300 0.179 0.000 1.063 238 R HN 0.943 nan 8.270 nan 0.000 0.493 239 G N 2.675 111.512 108.800 0.062 0.000 2.359 239 G HA2 -0.263 3.578 3.960 -0.198 0.000 0.298 239 G HA3 -0.263 3.578 3.960 -0.198 0.000 0.298 239 G C -0.019 174.870 174.900 -0.018 0.000 1.030 239 G CA -0.211 44.913 45.100 0.040 0.000 1.149 239 G HN 0.491 nan 8.290 nan 0.000 0.512 240 I N 1.001 121.537 120.570 -0.057 0.000 2.395 240 I HA 0.187 4.238 4.170 -0.198 0.000 0.289 240 I C -1.458 174.626 176.117 -0.055 0.000 1.023 240 I CA -2.171 59.074 61.300 -0.091 0.000 1.350 240 I CB 1.139 39.030 38.000 -0.182 0.000 1.409 240 I HN -0.004 nan 8.210 nan 0.000 0.507 241 P HA -0.015 nan 4.420 nan 0.000 0.260 241 P C -1.916 175.373 177.300 -0.020 0.000 1.172 241 P CA -0.753 62.312 63.100 -0.059 0.000 0.760 241 P CB -0.072 31.566 31.700 -0.102 0.000 0.773 242 P HA -0.206 nan 4.420 nan 0.000 0.218 242 P C 1.034 178.345 177.300 0.018 0.000 1.146 242 P CA 1.580 64.685 63.100 0.008 0.000 0.813 242 P CB 0.010 31.714 31.700 0.007 0.000 0.778 243 Q N -0.176 119.631 119.800 0.012 0.000 2.224 243 Q HA -0.056 4.165 4.340 -0.198 0.000 0.203 243 Q C 1.975 177.997 176.000 0.037 0.000 0.970 243 Q CA 1.052 56.868 55.803 0.023 0.000 0.865 243 Q CB -0.418 28.328 28.738 0.013 0.000 0.922 243 Q HN 0.438 nan 8.270 nan 0.000 0.445 244 I N -4.105 116.495 120.570 0.049 0.000 3.856 244 I HA 0.176 4.227 4.170 -0.198 0.000 0.330 244 I C 1.085 177.296 176.117 0.158 0.000 1.546 244 I CA -0.244 61.130 61.300 0.122 0.000 1.132 244 I CB 0.375 38.485 38.000 0.183 0.000 1.157 244 I HN -0.189 nan 8.210 nan 0.000 0.440 245 V N 1.727 121.706 119.914 0.108 0.000 2.295 245 V HA -0.220 3.781 4.120 -0.198 0.000 0.246 245 V C 2.157 178.348 176.094 0.162 0.000 1.049 245 V CA 2.347 64.728 62.300 0.134 0.000 1.024 245 V CB -0.585 31.282 31.823 0.074 0.000 0.648 245 V HN 0.476 nan 8.190 nan 0.000 0.447 246 D N 0.383 120.842 120.400 0.099 0.000 2.117 246 D HA -0.119 4.402 4.640 -0.198 0.000 0.197 246 D C 2.219 178.581 176.300 0.104 0.000 0.987 246 D CA 1.627 55.682 54.000 0.092 0.000 0.829 246 D CB -0.386 40.444 40.800 0.050 0.000 0.961 246 D HN 0.436 nan 8.370 nan 0.000 0.460 247 A N 0.416 123.289 122.820 0.088 0.000 1.877 247 A HA -0.174 4.027 4.320 -0.198 0.000 0.216 247 A C 2.124 179.619 177.584 -0.149 0.000 1.186 247 A CA 1.141 53.205 52.037 0.045 0.000 0.620 247 A CB -1.000 18.093 19.000 0.156 0.000 0.822 247 A HN 0.271 nan 8.150 nan 0.000 0.443 248 F N -0.574 119.133 119.950 -0.405 0.000 2.102 248 F HA -0.126 4.283 4.527 -0.197 0.000 0.298 248 F C 1.926 177.532 175.800 -0.324 0.000 1.105 248 F CA 1.755 59.301 58.000 -0.757 0.000 1.239 248 F CB -0.571 38.102 39.000 -0.544 0.000 0.991 248 F HN 0.272 nan 8.300 nan 0.000 0.474 249 F N 0.489 120.265 119.950 -0.289 0.000 2.091 249 F HA -0.247 4.161 4.527 -0.199 0.000 0.299 249 F C 2.153 177.767 175.800 -0.310 0.000 1.103 249 F CA 2.244 60.064 58.000 -0.299 0.000 1.228 249 F CB -0.694 38.257 39.000 -0.083 0.000 0.984 249 F HN -0.145 nan 8.300 nan 0.000 0.477 250 V N -0.296 119.563 119.914 -0.091 0.000 2.343 250 V HA -0.320 3.681 4.120 -0.198 0.000 0.247 250 V C 2.270 178.222 176.094 -0.236 0.000 1.051 250 V CA 2.367 64.594 62.300 -0.122 0.000 1.036 250 V CB -1.204 30.624 31.823 0.009 0.000 0.654 250 V HN 0.439 nan 8.190 nan 0.000 0.451 251 T N 0.493 114.864 114.554 -0.304 0.000 2.746 251 T HA -0.169 4.062 4.350 -0.198 0.000 0.267 251 T C 1.874 176.350 174.700 -0.374 0.000 1.039 251 T CA 1.732 63.659 62.100 -0.287 0.000 1.142 251 T CB -0.315 68.360 68.868 -0.321 0.000 0.866 251 T HN 0.297 nan 8.240 nan 0.000 0.444 252 L N 1.184 122.029 121.223 -0.631 0.000 2.109 252 L HA 0.100 4.321 4.340 -0.198 0.000 0.207 252 L C 2.347 178.942 176.870 -0.458 0.000 1.086 252 L CA 1.469 55.947 54.840 -0.602 0.000 0.760 252 L CB -0.804 40.728 42.059 -0.877 0.000 0.910 252 L HN 0.069 nan 8.230 nan 0.000 0.437 253 S N -0.335 115.038 115.700 -0.544 0.000 2.469 253 S HA -0.159 4.192 4.470 -0.198 0.000 0.238 253 S C 1.629 176.053 174.600 -0.293 0.000 0.998 253 S CA 0.970 58.880 58.200 -0.483 0.000 0.957 253 S CB -0.393 62.475 63.200 -0.553 0.000 0.764 253 S HN 0.563 nan 8.310 nan 0.000 0.514 254 E N 1.314 121.425 120.200 -0.150 0.000 2.267 254 E HA -0.104 4.127 4.350 -0.198 0.000 0.197 254 E C 2.080 178.692 176.600 0.020 0.000 0.998 254 E CA 0.819 57.260 56.400 0.067 0.000 0.830 254 E CB -0.194 29.539 29.700 0.055 0.000 0.751 254 E HN 0.560 nan 8.360 nan 0.000 0.491 255 A N 2.007 124.758 122.820 -0.115 0.000 2.121 255 A HA -0.181 4.020 4.320 -0.198 0.000 0.218 255 A C 2.008 179.515 177.584 -0.130 0.000 1.154 255 A CA 1.201 53.178 52.037 -0.100 0.000 0.679 255 A CB -0.396 18.529 19.000 -0.127 0.000 0.795 255 A HN 0.229 nan 8.150 nan 0.000 0.458 256 K N -1.454 118.786 120.400 -0.268 0.000 2.365 256 K HA -0.081 4.120 4.320 -0.198 0.000 0.199 256 K C 0.880 177.289 176.600 -0.317 0.000 1.045 256 K CA 1.283 57.370 56.287 -0.334 0.000 0.962 256 K CB -0.459 31.747 32.500 -0.490 0.000 0.759 256 K HN 0.512 nan 8.250 nan 0.000 0.469 257 Y N 1.601 121.883 120.300 -0.031 0.000 2.490 257 Y HA 0.206 4.636 4.550 -0.199 0.000 0.281 257 Y C 0.428 176.322 175.900 -0.009 0.000 1.174 257 Y CA -0.708 57.381 58.100 -0.018 0.000 1.295 257 Y CB 0.438 38.883 38.460 -0.024 0.000 1.062 257 Y HN -0.050 nan 8.280 nan 0.000 0.522 258 S N 0.611 116.360 115.700 0.082 0.000 2.592 258 S HA -0.016 4.335 4.470 -0.198 0.000 0.271 258 S C 0.633 175.262 174.600 0.048 0.000 1.326 258 S CA -0.592 57.641 58.200 0.056 0.000 1.024 258 S CB 0.705 63.919 63.200 0.023 0.000 0.921 258 S HN 0.312 nan 8.310 nan 0.000 0.527 259 D N 0.794 121.220 120.400 0.042 0.000 2.234 259 D HA 0.255 4.776 4.640 -0.198 0.000 0.205 259 D C 0.516 176.832 176.300 0.027 0.000 0.962 259 D CA 0.661 54.686 54.000 0.041 0.000 0.855 259 D CB 0.170 40.989 40.800 0.032 0.000 0.951 259 D HN 0.532 nan 8.370 nan 0.000 0.500 260 A N -0.314 122.511 122.820 0.009 0.000 2.601 260 A HA 0.665 4.866 4.320 -0.198 0.000 0.291 260 A C -1.745 175.833 177.584 -0.011 0.000 1.075 260 A CA -0.645 51.390 52.037 -0.003 0.000 0.671 260 A CB 0.947 19.917 19.000 -0.051 0.000 1.277 260 A HN 0.033 nan 8.150 nan 0.000 0.417 261 L N 0.279 121.494 121.223 -0.013 0.000 2.371 261 L HA 0.615 4.836 4.340 -0.198 0.000 0.262 261 L C -1.037 175.819 176.870 -0.024 0.000 1.006 261 L CA -0.502 54.321 54.840 -0.028 0.000 0.818 261 L CB 2.245 44.274 42.059 -0.051 0.000 1.354 261 L HN 0.618 nan 8.230 nan 0.000 0.415 262 I N 3.366 123.920 120.570 -0.027 0.000 2.388 262 I HA 0.188 4.239 4.170 -0.198 0.000 0.281 262 I C -0.653 175.439 176.117 -0.041 0.000 1.046 262 I CA -0.593 60.700 61.300 -0.013 0.000 1.187 262 I CB 1.603 39.607 38.000 0.007 0.000 1.351 262 I HN 0.287 nan 8.210 nan 0.000 0.472 263 L N 8.932 130.123 121.223 -0.054 0.000 2.407 263 L HA 0.268 4.490 4.340 -0.198 0.000 0.282 263 L C -0.176 176.668 176.870 -0.043 0.000 1.110 263 L CA 0.145 54.927 54.840 -0.097 0.000 0.863 263 L CB 0.718 42.649 42.059 -0.214 0.000 1.207 263 L HN 0.245 nan 8.230 nan 0.000 0.454 264 V N 6.800 126.695 119.914 -0.033 0.000 2.461 264 V HA 0.353 4.355 4.120 -0.198 0.000 0.275 264 V C 0.361 176.490 176.094 0.058 0.000 1.047 264 V CA -0.461 61.848 62.300 0.015 0.000 0.955 264 V CB 1.020 32.850 31.823 0.013 0.000 0.988 264 V HN 0.481 nan 8.190 nan 0.000 0.471 265 I N 3.437 124.056 120.570 0.080 0.000 2.433 265 I HA 0.340 4.391 4.170 -0.198 0.000 0.292 265 I C -0.128 176.080 176.117 0.152 0.000 1.001 265 I CA -0.578 60.800 61.300 0.130 0.000 1.119 265 I CB 1.766 39.831 38.000 0.110 0.000 1.289 265 I HN 0.581 nan 8.210 nan 0.000 0.438 266 D N 3.848 124.389 120.400 0.235 0.000 2.338 266 D HA 0.061 4.582 4.640 -0.198 0.000 0.255 266 D C 1.215 177.654 176.300 0.231 0.000 1.237 266 D CA 0.130 54.258 54.000 0.213 0.000 0.883 266 D CB 1.026 41.982 40.800 0.258 0.000 1.087 266 D HN 0.547 nan 8.370 nan 0.000 0.485 267 S N 1.312 117.076 115.700 0.107 0.000 2.522 267 S HA -0.145 4.206 4.470 -0.198 0.000 0.227 267 S C 1.740 176.369 174.600 0.047 0.000 0.986 267 S CA 0.829 59.083 58.200 0.090 0.000 0.929 267 S CB -0.520 62.704 63.200 0.041 0.000 0.769 267 S HN 0.527 nan 8.310 nan 0.000 0.529 268 T N -1.059 113.463 114.554 -0.053 0.000 3.098 268 T HA 0.158 4.389 4.350 -0.198 0.000 0.266 268 T C 0.274 174.864 174.700 -0.183 0.000 1.145 268 T CA -0.053 61.959 62.100 -0.147 0.000 1.092 268 T CB -0.899 67.826 68.868 -0.238 0.000 0.908 268 T HN 0.260 nan 8.240 nan 0.000 0.526 269 F N 3.227 123.172 119.950 -0.007 0.000 2.410 269 F HA 0.441 4.851 4.527 -0.196 0.000 0.334 269 F C 1.560 177.357 175.800 -0.004 0.000 1.134 269 F CA -0.829 57.165 58.000 -0.011 0.000 1.227 269 F CB 0.740 39.733 39.000 -0.011 0.000 1.194 269 F HN 0.180 nan 8.300 nan 0.000 0.571 270 S N 0.616 116.450 115.700 0.223 0.000 2.625 270 S HA 0.066 4.417 4.470 -0.198 0.000 0.258 270 S C 1.300 175.966 174.600 0.109 0.000 1.256 270 S CA -0.092 58.181 58.200 0.121 0.000 0.983 270 S CB 0.355 63.609 63.200 0.089 0.000 1.032 270 S HN 0.789 nan 8.310 nan 0.000 0.572 271 E N 0.912 121.155 120.200 0.070 0.000 2.005 271 E HA -0.246 3.985 4.350 -0.198 0.000 0.198 271 E C 1.908 178.534 176.600 0.043 0.000 1.010 271 E CA 1.685 58.119 56.400 0.055 0.000 0.825 271 E CB -0.531 29.195 29.700 0.043 0.000 0.769 271 E HN 0.757 nan 8.360 nan 0.000 0.456 272 N N 0.040 118.759 118.700 0.031 0.000 2.120 272 N HA -0.141 4.480 4.740 -0.198 0.000 0.188 272 N C 2.113 177.613 175.510 -0.018 0.000 1.024 272 N CA 0.872 53.928 53.050 0.011 0.000 0.852 272 N CB -0.060 38.432 38.487 0.009 0.000 1.003 272 N HN 0.172 nan 8.380 nan 0.000 0.424 273 L N 0.533 121.752 121.223 -0.008 0.000 2.083 273 L HA -0.154 4.067 4.340 -0.198 0.000 0.209 273 L C 2.339 179.065 176.870 -0.239 0.000 1.083 273 L CA 0.573 55.351 54.840 -0.104 0.000 0.752 273 L CB -0.333 41.766 42.059 0.067 0.000 0.899 273 L HN 0.248 nan 8.230 nan 0.000 0.433 274 L N 0.232 121.428 121.223 -0.045 0.000 2.017 274 L HA -0.201 4.020 4.340 -0.198 0.000 0.208 274 L C 2.337 179.184 176.870 -0.039 0.000 1.073 274 L CA 1.738 56.569 54.840 -0.015 0.000 0.745 274 L CB -0.368 41.750 42.059 0.099 0.000 0.894 274 L HN 0.081 nan 8.230 nan 0.000 0.432 275 I N -0.458 120.105 120.570 -0.011 0.000 2.208 275 I HA -0.272 3.779 4.170 -0.198 0.000 0.245 275 I C 2.582 178.690 176.117 -0.015 0.000 1.097 275 I CA 1.577 62.882 61.300 0.009 0.000 1.363 275 I CB -0.573 37.436 38.000 0.016 0.000 1.051 275 I HN 0.433 nan 8.210 nan 0.000 0.413 276 E N 0.983 121.140 120.200 -0.072 0.000 2.077 276 E HA -0.201 4.030 4.350 -0.198 0.000 0.193 276 E C 2.089 178.620 176.600 -0.115 0.000 0.989 276 E CA 2.081 58.426 56.400 -0.092 0.000 0.800 276 E CB -0.105 29.516 29.700 -0.132 0.000 0.746 276 E HN 0.413 nan 8.360 nan 0.000 0.452 277 T N 2.038 116.453 114.554 -0.232 0.000 2.708 277 T HA -0.168 4.063 4.350 -0.198 0.000 0.266 277 T C 1.920 176.635 174.700 0.024 0.000 1.037 277 T CA 1.330 63.310 62.100 -0.200 0.000 1.146 277 T CB -0.377 68.238 68.868 -0.422 0.000 0.865 277 T HN 0.108 nan 8.240 nan 0.000 0.435 278 L N 1.180 122.422 121.223 0.032 0.000 1.994 278 L HA -0.094 4.127 4.340 -0.198 0.000 0.208 278 L C 2.643 179.624 176.870 0.185 0.000 1.071 278 L CA 1.929 56.837 54.840 0.112 0.000 0.745 278 L CB -0.837 41.320 42.059 0.163 0.000 0.892 278 L HN 0.259 nan 8.230 nan 0.000 0.431 279 Q N -1.136 118.755 119.800 0.152 0.000 2.096 279 Q HA -0.207 4.014 4.340 -0.198 0.000 0.204 279 Q C 2.120 178.189 176.000 0.116 0.000 0.982 279 Q CA 2.213 58.111 55.803 0.158 0.000 0.850 279 Q CB -0.076 28.712 28.738 0.083 0.000 0.901 279 Q HN 0.621 nan 8.270 nan 0.000 0.422 280 S N 0.261 116.000 115.700 0.065 0.000 2.368 280 S HA -0.124 4.228 4.470 -0.198 0.000 0.225 280 S C 2.073 176.631 174.600 -0.069 0.000 1.030 280 S CA 1.207 59.429 58.200 0.037 0.000 0.999 280 S CB -0.213 63.047 63.200 0.100 0.000 0.844 280 S HN 0.374 nan 8.310 nan 0.000 0.459 281 S N 1.170 116.831 115.700 -0.065 0.000 2.359 281 S HA -0.059 4.292 4.470 -0.198 0.000 0.224 281 S C 1.547 175.937 174.600 -0.350 0.000 1.035 281 S CA 1.310 59.328 58.200 -0.304 0.000 1.018 281 S CB -0.461 62.648 63.200 -0.152 0.000 0.876 281 S HN 0.453 nan 8.310 nan 0.000 0.448 282 F N 1.624 121.522 119.950 -0.087 0.000 2.186 282 F HA -0.013 4.396 4.527 -0.196 0.000 0.299 282 F C 2.475 178.232 175.800 -0.072 0.000 1.090 282 F CA 1.117 59.073 58.000 -0.073 0.000 1.307 282 F CB -0.634 38.367 39.000 0.002 0.000 1.019 282 F HN 0.151 nan 8.300 nan 0.000 0.489 283 E N 1.062 121.323 120.200 0.101 0.000 2.058 283 E HA -0.200 4.032 4.350 -0.198 0.000 0.194 283 E C 2.072 178.645 176.600 -0.044 0.000 0.997 283 E CA 1.708 58.131 56.400 0.038 0.000 0.801 283 E CB -0.585 29.129 29.700 0.024 0.000 0.746 283 E HN 0.451 nan 8.360 nan 0.000 0.450 284 I N 0.286 120.739 120.570 -0.195 0.000 2.179 284 I HA -0.271 3.780 4.170 -0.198 0.000 0.242 284 I C 2.375 178.355 176.117 -0.229 0.000 1.088 284 I CA 0.995 62.112 61.300 -0.304 0.000 1.357 284 I CB -0.329 37.210 38.000 -0.768 0.000 1.051 284 I HN 0.167 nan 8.210 nan 0.000 0.409 285 L N 0.246 121.337 121.223 -0.221 0.000 2.187 285 L HA -0.220 4.002 4.340 -0.198 0.000 0.213 285 L C 2.758 179.624 176.870 -0.008 0.000 1.100 285 L CA 1.195 55.983 54.840 -0.087 0.000 0.765 285 L CB -0.587 41.427 42.059 -0.076 0.000 0.904 285 L HN 0.280 nan 8.230 nan 0.000 0.437 286 R N 0.485 121.007 120.500 0.038 0.000 2.075 286 R HA -0.133 4.088 4.340 -0.198 0.000 0.226 286 R C 2.067 178.399 176.300 0.053 0.000 1.114 286 R CA 1.220 57.367 56.100 0.079 0.000 0.972 286 R CB 0.008 30.369 30.300 0.102 0.000 0.869 286 R HN 0.409 nan 8.270 nan 0.000 0.437 287 E N 0.887 121.114 120.200 0.045 0.000 2.077 287 E HA -0.201 4.030 4.350 -0.198 0.000 0.193 287 E C 1.962 178.644 176.600 0.136 0.000 0.989 287 E CA 1.649 58.114 56.400 0.109 0.000 0.800 287 E CB -0.294 29.490 29.700 0.141 0.000 0.746 287 E HN 0.566 nan 8.360 nan 0.000 0.452 288 I N -2.751 117.801 120.570 -0.029 0.000 3.176 288 I HA 0.165 4.216 4.170 -0.198 0.000 0.275 288 I C 1.227 177.251 176.117 -0.155 0.000 1.298 288 I CA 0.853 62.009 61.300 -0.241 0.000 1.445 288 I CB -0.139 37.641 38.000 -0.367 0.000 1.075 288 I HN 0.142 nan 8.210 nan 0.000 0.482 289 G N 1.443 110.213 108.800 -0.050 0.000 2.131 289 G HA2 -0.175 3.666 3.960 -0.198 0.000 0.201 289 G HA3 -0.175 3.666 3.960 -0.198 0.000 0.201 289 G C -0.031 174.844 174.900 -0.042 0.000 1.000 289 G CA -0.038 45.040 45.100 -0.035 0.000 0.680 289 G HN 0.255 nan 8.290 nan 0.000 0.514 290 V N 1.682 121.587 119.914 -0.014 0.000 2.488 290 V HA 0.693 4.695 4.120 -0.198 0.000 0.277 290 V C 0.658 176.844 176.094 0.154 0.000 1.046 290 V CA 0.612 62.931 62.300 0.031 0.000 0.986 290 V CB 1.174 33.003 31.823 0.011 0.000 0.989 290 V HN 1.378 nan 8.190 nan 0.000 0.475 291 S N 2.654 118.446 115.700 0.154 0.000 2.542 291 S HA 0.687 5.038 4.470 -0.198 0.000 0.276 291 S C 0.351 175.026 174.600 0.125 0.000 1.148 291 S CA 0.137 58.440 58.200 0.172 0.000 0.886 291 S CB 1.645 64.892 63.200 0.079 0.000 1.109 291 S HN 1.913 nan 8.310 nan 0.000 0.458 292 G N 1.350 110.204 108.800 0.089 0.000 2.304 292 G HA2 -0.269 3.572 3.960 -0.198 0.000 0.252 292 G HA3 -0.269 3.572 3.960 -0.198 0.000 0.252 292 G C -0.077 174.903 174.900 0.132 0.000 1.014 292 G CA 0.464 45.603 45.100 0.064 0.000 0.619 292 G HN 0.913 nan 8.290 nan 0.000 0.525 293 K N 2.291 122.813 120.400 0.203 0.000 2.412 293 K HA 0.487 4.688 4.320 -0.198 0.000 0.281 293 K C -2.277 174.480 176.600 0.262 0.000 1.027 293 K CA -1.665 54.733 56.287 0.186 0.000 0.989 293 K CB 0.691 33.272 32.500 0.135 0.000 0.935 293 K HN 0.159 nan 8.250 nan 0.000 0.475 294 P HA 0.040 nan 4.420 nan 0.000 0.267 294 P C -0.640 176.776 177.300 0.193 0.000 1.205 294 P CA 0.097 63.330 63.100 0.221 0.000 0.765 294 P CB 0.490 32.277 31.700 0.145 0.000 0.828 295 I N 4.505 125.232 120.570 0.263 0.000 2.362 295 I HA 0.235 4.286 4.170 -0.198 0.000 0.289 295 I C -0.139 176.108 176.117 0.218 0.000 0.994 295 I CA -0.927 60.471 61.300 0.165 0.000 1.158 295 I CB 1.288 39.342 38.000 0.089 0.000 1.315 295 I HN 0.206 nan 8.210 nan 0.000 0.451 296 L N 8.800 130.113 121.223 0.150 0.000 2.272 296 L HA 0.423 4.644 4.340 -0.198 0.000 0.284 296 L C -0.384 176.564 176.870 0.130 0.000 1.045 296 L CA -0.282 54.673 54.840 0.191 0.000 0.842 296 L CB 0.995 43.143 42.059 0.147 0.000 1.224 296 L HN 0.275 nan 8.230 nan 0.000 0.430 297 V N 3.792 123.797 119.914 0.153 0.000 2.530 297 V HA 0.437 4.438 4.120 -0.198 0.000 0.282 297 V C 0.576 176.729 176.094 0.097 0.000 1.048 297 V CA -0.102 62.266 62.300 0.113 0.000 0.997 297 V CB 1.114 33.033 31.823 0.160 0.000 0.987 297 V HN 0.868 nan 8.190 nan 0.000 0.477 298 T N 3.034 117.629 114.554 0.068 0.000 2.864 298 T HA 0.494 4.725 4.350 -0.198 0.000 0.299 298 T C -0.753 173.981 174.700 0.057 0.000 1.011 298 T CA -0.642 61.495 62.100 0.062 0.000 0.975 298 T CB 1.059 69.958 68.868 0.052 0.000 0.962 298 T HN 0.323 nan 8.240 nan 0.000 0.448 299 L N 4.034 125.291 121.223 0.057 0.000 2.454 299 L HA 0.429 4.650 4.340 -0.198 0.000 0.284 299 L C 0.172 177.065 176.870 0.038 0.000 1.139 299 L CA 0.083 54.955 54.840 0.054 0.000 0.911 299 L CB -0.704 41.384 42.059 0.048 0.000 1.262 299 L HN 0.755 nan 8.230 nan 0.000 0.453 300 N N 3.538 122.265 118.700 0.044 0.000 2.463 300 N HA 0.268 4.889 4.740 -0.198 0.000 0.270 300 N C -0.435 175.086 175.510 0.017 0.000 1.205 300 N CA -0.178 52.890 53.050 0.030 0.000 0.974 300 N CB 0.634 39.143 38.487 0.036 0.000 1.197 300 N HN 0.426 nan 8.380 nan 0.000 0.504 301 K N 0.569 120.971 120.400 0.003 0.000 3.181 301 K HA -0.135 4.066 4.320 -0.198 0.000 0.269 301 K C 0.800 177.388 176.600 -0.021 0.000 1.097 301 K CA 0.705 56.985 56.287 -0.013 0.000 0.783 301 K CB -1.894 30.594 32.500 -0.020 0.000 1.267 301 K HN 0.624 nan 8.250 nan 0.000 0.484 302 I N -2.029 118.526 120.570 -0.024 0.000 2.928 302 I HA -0.124 3.927 4.170 -0.198 0.000 0.266 302 I C 1.862 177.954 176.117 -0.042 0.000 1.234 302 I CA 1.124 62.400 61.300 -0.040 0.000 1.483 302 I CB -0.189 37.777 38.000 -0.057 0.000 1.097 302 I HN 0.171 nan 8.210 nan 0.000 0.455 303 D N 2.002 122.382 120.400 -0.032 0.000 2.183 303 D HA -0.104 4.417 4.640 -0.198 0.000 0.203 303 D C 0.844 177.127 176.300 -0.030 0.000 0.969 303 D CA 0.863 54.845 54.000 -0.029 0.000 0.842 303 D CB -0.151 40.635 40.800 -0.024 0.000 0.957 303 D HN 0.463 nan 8.370 nan 0.000 0.484 307 G N 1.203 110.001 108.800 -0.003 0.000 2.659 307 G HA2 -0.276 3.566 3.960 -0.198 0.000 0.212 307 G HA3 -0.276 3.566 3.960 -0.198 0.000 0.212 307 G C -0.240 174.683 174.900 0.039 0.000 1.226 307 G CA 0.271 45.384 45.100 0.021 0.000 0.739 307 G HN 0.635 nan 8.290 nan 0.000 0.528 308 D N 1.630 122.048 120.400 0.030 0.000 2.676 308 D HA 0.351 4.872 4.640 -0.198 0.000 0.239 308 D C 1.982 178.298 176.300 0.026 0.000 1.213 308 D CA -0.010 54.019 54.000 0.048 0.000 0.835 308 D CB 0.561 41.387 40.800 0.043 0.000 1.009 308 D HN 0.346 nan 8.370 nan 0.000 0.479 309 L N 0.146 121.347 121.223 -0.036 0.000 1.956 309 L HA -0.253 3.968 4.340 -0.198 0.000 0.216 309 L C 1.615 178.413 176.870 -0.120 0.000 1.073 309 L CA 1.971 56.724 54.840 -0.145 0.000 0.762 309 L CB -0.911 40.945 42.059 -0.338 0.000 0.889 309 L HN 0.092 nan 8.230 nan 0.000 0.433 310 Y N -0.102 120.213 120.300 0.025 0.000 2.256 310 Y HA -0.233 4.199 4.550 -0.197 0.000 0.288 310 Y C 2.667 178.584 175.900 0.028 0.000 1.155 310 Y CA 1.650 59.765 58.100 0.025 0.000 1.203 310 Y CB -0.691 37.781 38.460 0.020 0.000 0.980 310 Y HN 0.222 nan 8.280 nan 0.000 0.530 311 K N 1.239 121.740 120.400 0.169 0.000 2.002 311 K HA -0.176 4.025 4.320 -0.198 0.000 0.209 311 K C 1.731 178.380 176.600 0.082 0.000 1.048 311 K CA 1.677 58.029 56.287 0.109 0.000 0.930 311 K CB -0.241 32.310 32.500 0.085 0.000 0.714 311 K HN 0.330 nan 8.250 nan 0.000 0.438 312 K N 0.478 120.917 120.400 0.066 0.000 2.155 312 K HA -0.116 4.086 4.320 -0.198 0.000 0.203 312 K C 2.085 178.723 176.600 0.063 0.000 1.052 312 K CA 0.702 57.025 56.287 0.061 0.000 0.948 312 K CB -0.173 32.359 32.500 0.053 0.000 0.728 312 K HN 0.009 nan 8.250 nan 0.000 0.448 313 L N 2.026 123.282 121.223 0.055 0.000 2.017 313 L HA -0.205 4.017 4.340 -0.198 0.000 0.208 313 L C 1.864 178.782 176.870 0.080 0.000 1.073 313 L CA 2.010 56.886 54.840 0.059 0.000 0.745 313 L CB -0.560 41.523 42.059 0.040 0.000 0.894 313 L HN 0.117 nan 8.230 nan 0.000 0.432 314 D N -0.875 119.580 120.400 0.092 0.000 2.117 314 D HA -0.242 4.279 4.640 -0.198 0.000 0.197 314 D C 2.293 178.635 176.300 0.069 0.000 0.987 314 D CA 1.566 55.615 54.000 0.082 0.000 0.829 314 D CB -0.202 40.647 40.800 0.081 0.000 0.961 314 D HN 0.431 nan 8.370 nan 0.000 0.460 315 L N -0.327 120.937 121.223 0.068 0.000 1.994 315 L HA -0.164 4.057 4.340 -0.198 0.000 0.208 315 L C 2.395 179.309 176.870 0.074 0.000 1.071 315 L CA 0.996 55.875 54.840 0.064 0.000 0.745 315 L CB -0.256 41.840 42.059 0.062 0.000 0.892 315 L HN 0.015 nan 8.230 nan 0.000 0.431 316 V N 0.081 120.046 119.914 0.085 0.000 2.255 316 V HA -0.353 3.648 4.120 -0.198 0.000 0.247 316 V C 2.453 178.614 176.094 0.111 0.000 1.051 316 V CA 2.290 64.654 62.300 0.107 0.000 1.018 316 V CB -0.615 31.272 31.823 0.107 0.000 0.641 316 V HN 0.569 nan 8.190 nan 0.000 0.445 317 E N 0.147 120.402 120.200 0.092 0.000 2.058 317 E HA -0.304 3.927 4.350 -0.198 0.000 0.194 317 E C 2.337 178.977 176.600 0.067 0.000 0.997 317 E CA 1.885 58.335 56.400 0.084 0.000 0.801 317 E CB -0.131 29.612 29.700 0.071 0.000 0.746 317 E HN 0.554 nan 8.360 nan 0.000 0.450 318 K N -0.091 120.343 120.400 0.056 0.000 2.062 318 K HA -0.139 4.062 4.320 -0.198 0.000 0.205 318 K C 2.251 178.871 176.600 0.032 0.000 1.051 318 K CA 0.823 57.133 56.287 0.038 0.000 0.941 318 K CB -0.064 32.457 32.500 0.035 0.000 0.719 318 K HN 0.115 nan 8.250 nan 0.000 0.440 319 L N 0.788 122.040 121.223 0.047 0.000 2.072 319 L HA -0.079 4.143 4.340 -0.198 0.000 0.205 319 L C 2.046 178.930 176.870 0.023 0.000 1.079 319 L CA 1.594 56.459 54.840 0.041 0.000 0.752 319 L CB -0.456 41.643 42.059 0.066 0.000 0.906 319 L HN 0.072 nan 8.230 nan 0.000 0.436 320 S N 0.091 115.835 115.700 0.073 0.000 2.359 320 S HA -0.255 4.097 4.470 -0.198 0.000 0.224 320 S C 1.777 176.334 174.600 -0.072 0.000 1.035 320 S CA 1.807 60.038 58.200 0.053 0.000 1.018 320 S CB -0.382 62.962 63.200 0.240 0.000 0.876 320 S HN 0.624 nan 8.310 nan 0.000 0.448 321 K N 1.001 121.399 120.400 -0.004 0.000 2.280 321 K HA -0.014 4.187 4.320 -0.198 0.000 0.202 321 K C 1.301 177.866 176.600 -0.058 0.000 1.047 321 K CA 1.222 57.498 56.287 -0.017 0.000 0.942 321 K CB -0.031 32.472 32.500 0.005 0.000 0.739 321 K HN 0.148 nan 8.250 nan 0.000 0.457 322 E N 0.666 120.828 120.200 -0.064 0.000 2.400 322 E HA 0.077 4.308 4.350 -0.198 0.000 0.195 322 E C 1.823 178.358 176.600 -0.109 0.000 1.012 322 E CA 0.388 56.747 56.400 -0.068 0.000 0.875 322 E CB 0.237 29.915 29.700 -0.037 0.000 0.859 322 E HN 0.387 nan 8.360 nan 0.000 0.498 323 L N -1.026 120.083 121.223 -0.191 0.000 2.298 323 L HA 0.126 4.347 4.340 -0.198 0.000 0.209 323 L C 0.430 177.109 176.870 -0.318 0.000 1.084 323 L CA 0.335 55.012 54.840 -0.272 0.000 0.816 323 L CB 0.370 42.198 42.059 -0.384 0.000 0.967 323 L HN 0.029 nan 8.230 nan 0.000 0.460 324 Y N -1.264 118.718 120.300 -0.530 0.000 2.597 324 Y HA 0.512 4.944 4.550 -0.197 0.000 0.340 324 Y C -0.891 174.900 175.900 -0.183 0.000 1.097 324 Y CA -0.944 56.921 58.100 -0.391 0.000 1.037 324 Y CB 2.060 40.159 38.460 -0.601 0.000 1.305 324 Y HN -0.266 nan 8.280 nan 0.000 0.463 325 S N 4.565 119.748 115.700 -0.861 0.000 2.546 325 S HA 0.703 5.054 4.470 -0.198 0.000 0.272 325 S C -3.254 170.940 174.600 -0.676 0.000 1.140 325 S CA -1.400 56.508 58.200 -0.487 0.000 0.920 325 S CB 1.867 64.896 63.200 -0.285 0.000 1.083 325 S HN 0.391 nan 8.310 nan 0.000 0.476 326 P HA 0.461 nan 4.420 nan 0.000 0.294 326 P C -1.001 176.462 177.300 0.271 0.000 1.294 326 P CA -0.665 62.471 63.100 0.060 0.000 0.827 326 P CB 0.477 32.229 31.700 0.087 0.000 0.992 327 I N 4.353 125.056 120.570 0.221 0.000 2.301 327 I HA 0.104 4.155 4.170 -0.198 0.000 0.292 327 I C 1.322 177.568 176.117 0.216 0.000 1.046 327 I CA -0.382 61.077 61.300 0.265 0.000 1.282 327 I CB 0.110 38.231 38.000 0.202 0.000 1.409 327 I HN 0.423 nan 8.210 nan 0.000 0.484 328 F N 5.097 125.120 119.950 0.121 0.000 2.102 328 F HA -0.128 4.280 4.527 -0.198 0.000 0.298 328 F C 0.784 176.628 175.800 0.073 0.000 1.105 328 F CA 1.569 59.618 58.000 0.083 0.000 1.239 328 F CB 0.362 39.406 39.000 0.074 0.000 0.991 328 F HN 0.559 nan 8.300 nan 0.000 0.474 329 D N -2.066 118.443 120.400 0.181 0.000 2.755 329 D HA 0.335 4.857 4.640 -0.198 0.000 0.277 329 D C -1.837 174.549 176.300 0.143 0.000 1.261 329 D CA -0.269 53.773 54.000 0.071 0.000 0.759 329 D CB 1.808 42.623 40.800 0.024 0.000 1.279 329 D HN -0.243 nan 8.370 nan 0.000 0.420 330 V N 2.206 122.181 119.914 0.101 0.000 2.462 330 V HA 0.491 4.493 4.120 -0.198 0.000 0.288 330 V C -0.195 175.950 176.094 0.085 0.000 1.020 330 V CA -0.663 61.701 62.300 0.107 0.000 0.857 330 V CB 1.014 32.900 31.823 0.106 0.000 1.013 330 V HN 0.511 nan 8.190 nan 0.000 0.431 331 I N 2.912 123.533 120.570 0.085 0.000 2.569 331 I HA 0.830 4.881 4.170 -0.198 0.000 0.296 331 I C -2.930 173.217 176.117 0.049 0.000 1.028 331 I CA -2.789 58.551 61.300 0.065 0.000 1.082 331 I CB 3.027 41.070 38.000 0.072 0.000 1.264 331 I HN 0.311 nan 8.210 nan 0.000 0.429 332 P HA 0.498 nan 4.420 nan 0.000 0.285 332 P C -0.847 176.456 177.300 0.005 0.000 1.259 332 P CA -0.266 62.836 63.100 0.003 0.000 0.794 332 P CB 1.020 32.697 31.700 -0.039 0.000 0.940 333 I N -1.850 118.724 120.570 0.006 0.000 3.095 333 I HA 0.726 4.778 4.170 -0.198 0.000 0.310 333 I C -0.971 175.146 176.117 -0.000 0.000 1.196 333 I CA -1.024 60.280 61.300 0.006 0.000 0.985 333 I CB 2.611 40.622 38.000 0.018 0.000 1.250 333 I HN 0.126 nan 8.210 nan 0.000 0.446 334 S N 2.231 117.930 115.700 -0.003 0.000 2.539 334 S HA 0.636 4.988 4.470 -0.198 0.000 0.235 334 S C 0.731 175.329 174.600 -0.003 0.000 1.326 334 S CA 0.077 58.273 58.200 -0.006 0.000 1.183 334 S CB 1.003 64.195 63.200 -0.013 0.000 1.073 334 S HN 0.956 nan 8.310 nan 0.000 0.480 335 A N 4.481 127.303 122.820 0.003 0.000 1.927 335 A HA -0.081 4.121 4.320 -0.198 0.000 0.220 335 A C 1.755 179.338 177.584 -0.002 0.000 1.185 335 A CA 1.703 53.742 52.037 0.004 0.000 0.639 335 A CB -0.603 18.405 19.000 0.014 0.000 0.820 335 A HN 0.693 nan 8.150 nan 0.000 0.451 336 L N -0.419 120.802 121.223 -0.004 0.000 2.005 336 L HA -0.092 4.129 4.340 -0.198 0.000 0.207 336 L C 2.080 178.943 176.870 -0.011 0.000 1.072 336 L CA 1.746 56.581 54.840 -0.008 0.000 0.744 336 L CB -0.441 41.612 42.059 -0.011 0.000 0.895 336 L HN 0.176 nan 8.230 nan 0.000 0.433 337 K N 0.266 120.659 120.400 -0.011 0.000 2.525 337 K HA 0.094 4.295 4.320 -0.198 0.000 0.192 337 K C 0.148 176.741 176.600 -0.011 0.000 1.029 337 K CA -0.014 56.266 56.287 -0.012 0.000 1.029 337 K CB -0.164 32.329 32.500 -0.012 0.000 0.814 337 K HN 0.260 nan 8.250 nan 0.000 0.503 338 R N 0.958 121.452 120.500 -0.011 0.000 3.405 338 R HA -0.115 4.106 4.340 -0.198 0.000 0.258 338 R C -0.649 175.646 176.300 -0.008 0.000 1.030 338 R CA 0.706 56.800 56.100 -0.011 0.000 0.691 338 R CB -2.595 27.696 30.300 -0.015 0.000 1.093 338 R HN 0.100 nan 8.270 nan 0.000 0.448 339 T N 1.050 115.601 114.554 -0.006 0.000 2.845 339 T HA 0.201 4.432 4.350 -0.198 0.000 0.288 339 T C 0.970 175.670 174.700 0.000 0.000 0.980 339 T CA -0.600 61.498 62.100 -0.004 0.000 1.071 339 T CB 1.006 69.870 68.868 -0.008 0.000 0.941 339 T HN 0.332 nan 8.240 nan 0.000 0.487 340 N N 0.803 119.506 118.700 0.004 0.000 2.753 340 N HA -0.151 4.470 4.740 -0.198 0.000 0.251 340 N C 0.858 176.377 175.510 0.015 0.000 1.097 340 N CA 0.399 53.456 53.050 0.011 0.000 0.786 340 N CB -1.304 37.190 38.487 0.013 0.000 1.137 340 N HN 0.583 nan 8.380 nan 0.000 0.566 341 L N 0.172 121.400 121.223 0.008 0.000 2.156 341 L HA -0.107 4.114 4.340 -0.198 0.000 0.208 341 L C 2.388 179.264 176.870 0.010 0.000 1.095 341 L CA 1.282 56.127 54.840 0.007 0.000 0.770 341 L CB -0.210 41.846 42.059 -0.004 0.000 0.914 341 L HN 0.127 nan 8.230 nan 0.000 0.439 342 E N 1.034 121.239 120.200 0.008 0.000 2.051 342 E HA -0.254 3.978 4.350 -0.198 0.000 0.192 342 E C 2.022 178.634 176.600 0.021 0.000 0.991 342 E CA 1.249 57.654 56.400 0.008 0.000 0.799 342 E CB -0.283 29.418 29.700 0.002 0.000 0.748 342 E HN 0.235 nan 8.360 nan 0.000 0.449 343 L N 0.169 121.409 121.223 0.028 0.000 2.042 343 L HA -0.108 4.113 4.340 -0.198 0.000 0.210 343 L C 2.197 179.105 176.870 0.063 0.000 1.076 343 L CA 1.653 56.520 54.840 0.044 0.000 0.749 343 L CB -0.864 41.221 42.059 0.043 0.000 0.893 343 L HN 0.368 nan 8.230 nan 0.000 0.432 344 L N -0.131 121.124 121.223 0.054 0.000 2.012 344 L HA -0.204 4.017 4.340 -0.198 0.000 0.210 344 L C 2.689 179.599 176.870 0.066 0.000 1.073 344 L CA 1.798 56.676 54.840 0.063 0.000 0.748 344 L CB -0.709 41.376 42.059 0.043 0.000 0.891 344 L HN 0.280 nan 8.230 nan 0.000 0.431 345 R N -0.381 120.147 120.500 0.048 0.000 2.091 345 R HA -0.165 4.056 4.340 -0.198 0.000 0.238 345 R C 1.923 178.276 176.300 0.088 0.000 1.136 345 R CA 1.503 57.633 56.100 0.051 0.000 0.959 345 R CB -0.658 29.656 30.300 0.024 0.000 0.856 345 R HN 0.461 nan 8.270 nan 0.000 0.437 346 D N 0.644 121.093 120.400 0.082 0.000 2.104 346 D HA -0.146 4.375 4.640 -0.198 0.000 0.194 346 D C 1.808 178.224 176.300 0.193 0.000 0.994 346 D CA 1.152 55.221 54.000 0.116 0.000 0.830 346 D CB -0.096 40.752 40.800 0.081 0.000 0.959 346 D HN 0.012 nan 8.370 nan 0.000 0.452 347 K N 0.514 121.025 120.400 0.185 0.000 2.097 347 K HA -0.071 4.130 4.320 -0.198 0.000 0.206 347 K C 2.113 178.804 176.600 0.152 0.000 1.049 347 K CA 0.326 56.780 56.287 0.278 0.000 0.933 347 K CB -0.370 32.310 32.500 0.301 0.000 0.717 347 K HN 0.231 nan 8.250 nan 0.000 0.442 348 I N 0.164 120.784 120.570 0.082 0.000 2.226 348 I HA -0.283 3.768 4.170 -0.198 0.000 0.245 348 I C 2.377 178.499 176.117 0.009 0.000 1.100 348 I CA 1.235 62.533 61.300 -0.003 0.000 1.374 348 I CB -1.201 36.815 38.000 0.026 0.000 1.057 348 I HN 0.104 nan 8.210 nan 0.000 0.413 349 Y N 2.057 122.348 120.300 -0.014 0.000 2.145 349 Y HA -0.263 4.168 4.550 -0.198 0.000 0.286 349 Y C 2.783 178.686 175.900 0.006 0.000 1.145 349 Y CA 1.818 59.914 58.100 -0.005 0.000 1.148 349 Y CB -0.288 38.180 38.460 0.012 0.000 0.981 349 Y HN 0.228 nan 8.280 nan 0.000 0.507 350 Q N -0.525 119.371 119.800 0.160 0.000 2.096 350 Q HA -0.212 4.009 4.340 -0.198 0.000 0.204 350 Q C 2.186 178.195 176.000 0.014 0.000 0.982 350 Q CA 1.709 57.602 55.803 0.150 0.000 0.850 350 Q CB -0.406 28.553 28.738 0.369 0.000 0.901 350 Q HN 0.496 nan 8.270 nan 0.000 0.422 351 L N 0.759 121.842 121.223 -0.235 0.000 2.046 351 L HA -0.114 4.107 4.340 -0.198 0.000 0.208 351 L C 2.182 178.871 176.870 -0.301 0.000 1.077 351 L CA 2.072 56.551 54.840 -0.600 0.000 0.747 351 L CB -0.835 40.660 42.059 -0.940 0.000 0.896 351 L HN 0.125 nan 8.230 nan 0.000 0.432 352 A N -1.609 121.057 122.820 -0.257 0.000 1.902 352 A HA -0.204 3.997 4.320 -0.198 0.000 0.217 352 A C 2.258 179.698 177.584 -0.240 0.000 1.181 352 A CA 2.290 54.193 52.037 -0.223 0.000 0.623 352 A CB -1.206 17.660 19.000 -0.224 0.000 0.818 352 A HN 0.519 nan 8.150 nan 0.000 0.443 353 T N -0.454 113.906 114.554 -0.323 0.000 2.708 353 T HA -0.202 4.030 4.350 -0.198 0.000 0.266 353 T C 2.094 176.716 174.700 -0.130 0.000 1.037 353 T CA 1.634 63.576 62.100 -0.263 0.000 1.146 353 T CB -0.273 68.430 68.868 -0.275 0.000 0.865 353 T HN 0.691 nan 8.240 nan 0.000 0.435 354 Q N 0.512 120.267 119.800 -0.075 0.000 2.061 354 Q HA -0.094 4.127 4.340 -0.198 0.000 0.204 354 Q C 2.307 178.278 176.000 -0.047 0.000 0.984 354 Q CA 1.345 57.137 55.803 -0.017 0.000 0.846 354 Q CB -0.359 28.427 28.738 0.079 0.000 0.902 354 Q HN 0.486 nan 8.270 nan 0.000 0.421 355 L N 0.817 121.997 121.223 -0.070 0.000 2.079 355 L HA -0.175 4.046 4.340 -0.198 0.000 0.210 355 L C 2.710 179.563 176.870 -0.028 0.000 1.081 355 L CA 1.482 56.293 54.840 -0.050 0.000 0.752 355 L CB -0.492 41.535 42.059 -0.054 0.000 0.896 355 L HN 0.374 nan 8.230 nan 0.000 0.433 356 S N -0.737 114.933 115.700 -0.050 0.000 2.461 356 S HA -0.019 4.332 4.470 -0.198 0.000 0.228 356 S C 1.725 176.310 174.600 -0.024 0.000 1.005 356 S CA 0.488 58.670 58.200 -0.029 0.000 0.942 356 S CB -0.249 62.911 63.200 -0.068 0.000 0.776 356 S HN 0.400 nan 8.310 nan 0.000 0.514 357 L N 0.565 121.758 121.223 -0.051 0.000 2.554 357 L HA 0.242 4.463 4.340 -0.198 0.000 0.225 357 L C 2.460 179.322 176.870 -0.014 0.000 1.104 357 L CA 0.194 55.006 54.840 -0.047 0.000 0.866 357 L CB -0.312 41.706 42.059 -0.069 0.000 1.047 357 L HN 0.292 nan 8.230 nan 0.000 0.468 358 E N 0.392 120.544 120.200 -0.080 0.000 2.026 358 E HA -0.196 4.035 4.350 -0.198 0.000 0.206 358 E C 0.462 176.900 176.600 -0.269 0.000 1.028 358 E CA 1.223 57.476 56.400 -0.244 0.000 0.845 358 E CB -0.068 29.364 29.700 -0.447 0.000 0.772 358 E HN 0.543 nan 8.360 nan 0.000 0.462 359 H N -0.253 118.868 119.070 0.086 0.000 2.508 359 H HA 0.247 4.684 4.556 -0.198 0.000 0.224 359 H C -0.735 174.671 175.328 0.130 0.000 1.723 359 H CA 0.024 56.123 56.048 0.085 0.000 1.251 359 H CB -0.492 29.302 29.762 0.054 0.000 1.627 359 H HN 0.187 nan 8.280 nan 0.000 0.543 360 H N 0.459 119.593 119.070 0.107 0.000 2.690 360 H HA 0.419 4.856 4.556 -0.198 0.000 0.368 360 H C -1.068 174.347 175.328 0.145 0.000 1.150 360 H CA -0.596 55.513 56.048 0.103 0.000 1.174 360 H CB 2.030 31.823 29.762 0.052 0.000 1.684 360 H HN 0.563 nan 8.280 nan 0.000 0.538 361 H N 0.000 118.822 119.070 -0.414 0.000 2.539 361 H HA 0.000 4.437 4.556 -0.198 0.000 0.296 361 H CA 0.000 55.944 56.048 -0.174 0.000 1.023 361 H CB 0.000 29.705 29.762 -0.095 0.000 1.292 361 H HN 0.000 nan 8.280 nan 0.000 0.496