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 2i3d_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEVIFNGPAG RLEGRYQPSK EKSAPIAIIL HPHPQFGGTX NNQIVYQLFY DATA SEQUENCE LFQKRGFTTL RFNFRSIGRS QGEFDHGAGE LSDAASALDW VQSLHPDSKS DATA SEQUENCE CWVAGYSFGA WIGXQLLXRR PEIEGFXSIA PQPNTYDFSF LAPCPSSGLI DATA SEQUENCE INGDADKVAP EKDVNGLVEK LKTQKGILIT HRTLPGANHF FNGKVDELXG DATA SEQUENCE ECEDYLDRRL NGELVPEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.458 177.300 0.263 0.000 1.155 2 P CA 0.000 63.250 63.100 0.250 0.000 0.800 2 P CB 0.000 31.813 31.700 0.188 0.000 0.726 3 E N 1.766 122.075 120.200 0.183 0.000 2.299 3 E HA 0.383 4.734 4.350 0.000 0.000 0.272 3 E C 0.052 176.750 176.600 0.163 0.000 1.043 3 E CA -0.274 56.213 56.400 0.144 0.000 0.895 3 E CB 1.340 31.093 29.700 0.088 0.000 1.011 3 E HN 0.222 nan 8.360 nan 0.000 0.432 4 V N 0.699 120.697 119.914 0.141 0.000 3.040 4 V HA 0.698 4.818 4.120 0.000 0.000 0.312 4 V C -0.601 175.479 176.094 -0.024 0.000 1.115 4 V CA -1.020 61.336 62.300 0.092 0.000 0.998 4 V CB 1.757 33.627 31.823 0.079 0.000 1.042 4 V HN 0.519 nan 8.190 nan 0.000 0.433 5 I N 3.375 123.897 120.570 -0.080 0.000 2.533 5 I HA 0.736 4.906 4.170 0.000 0.000 0.290 5 I C -0.783 175.197 176.117 -0.228 0.000 1.056 5 I CA -0.321 60.860 61.300 -0.198 0.000 1.057 5 I CB 1.919 39.843 38.000 -0.125 0.000 1.240 5 I HN 0.875 nan 8.210 nan 0.000 0.423 6 F N 3.222 122.890 119.950 -0.469 0.000 2.650 6 F HA 0.628 5.155 4.527 0.000 0.000 0.320 6 F C -0.856 174.768 175.800 -0.294 0.000 1.091 6 F CA -1.100 56.578 58.000 -0.537 0.000 0.962 6 F CB 1.026 39.284 39.000 -1.237 0.000 1.363 6 F HN 0.171 nan 8.300 nan 0.000 0.482 7 N N 0.531 119.232 118.700 0.001 0.000 2.426 7 N HA 0.520 5.260 4.740 0.000 0.000 0.275 7 N C -0.254 175.266 175.510 0.017 0.000 1.019 7 N CA -0.169 52.860 53.050 -0.035 0.000 0.941 7 N CB 1.802 40.299 38.487 0.017 0.000 1.123 7 N HN 1.031 nan 8.380 nan 0.000 0.486 8 G N 1.071 109.833 108.800 -0.064 0.000 2.667 8 G HA2 0.421 4.381 3.960 0.000 0.000 0.310 8 G HA3 0.421 4.381 3.960 0.000 0.000 0.310 8 G C -1.724 173.169 174.900 -0.011 0.000 1.259 8 G CA -1.175 43.914 45.100 -0.017 0.000 1.019 8 G HN 0.226 nan 8.290 nan 0.000 0.496 9 P HA -0.000 nan 4.420 nan 0.000 0.219 9 P C 1.325 178.618 177.300 -0.010 0.000 1.146 9 P CA 1.613 64.710 63.100 -0.005 0.000 0.808 9 P CB 0.317 32.013 31.700 -0.007 0.000 0.779 10 A N -1.800 121.012 122.820 -0.013 0.000 2.348 10 A HA 0.589 4.909 4.320 0.000 0.000 0.224 10 A C 1.087 178.659 177.584 -0.019 0.000 1.227 10 A CA 0.664 52.694 52.037 -0.012 0.000 0.885 10 A CB -0.354 18.642 19.000 -0.006 0.000 0.933 10 A HN 0.326 nan 8.150 nan 0.000 0.506 11 G N -0.463 108.317 108.800 -0.033 0.000 2.297 11 G HA2 -0.014 3.946 3.960 0.000 0.000 0.209 11 G HA3 -0.014 3.946 3.960 0.000 0.000 0.209 11 G C -0.702 174.143 174.900 -0.092 0.000 1.267 11 G CA -0.851 44.220 45.100 -0.047 0.000 1.127 11 G HN 0.412 nan 8.290 nan 0.000 0.498 12 R N -0.280 120.156 120.500 -0.107 0.000 2.537 12 R HA 0.482 4.822 4.340 0.000 0.000 0.280 12 R C -0.268 175.878 176.300 -0.256 0.000 1.058 12 R CA 0.192 56.184 56.100 -0.182 0.000 1.057 12 R CB 0.228 30.446 30.300 -0.137 0.000 0.973 12 R HN 0.398 nan 8.270 nan 0.000 0.438 13 L N 2.552 123.470 121.223 -0.508 0.000 2.362 13 L HA 0.313 4.653 4.340 0.000 0.000 0.275 13 L C 0.099 176.547 176.870 -0.703 0.000 0.998 13 L CA -0.693 53.777 54.840 -0.617 0.000 0.820 13 L CB 1.919 43.380 42.059 -0.996 0.000 1.270 13 L HN 0.666 nan 8.230 nan 0.000 0.415 14 E N 2.185 122.199 120.200 -0.311 0.000 2.231 14 E HA 0.753 5.103 4.350 0.000 0.000 0.277 14 E C -0.515 176.077 176.600 -0.014 0.000 0.999 14 E CA -0.648 55.646 56.400 -0.177 0.000 0.827 14 E CB 2.070 31.725 29.700 -0.075 0.000 1.101 14 E HN 0.622 nan 8.360 nan 0.000 0.393 15 G N 1.763 110.605 108.800 0.069 0.000 2.725 15 G HA2 0.515 4.475 3.960 0.000 0.000 0.288 15 G HA3 0.515 4.475 3.960 0.000 0.000 0.288 15 G C -1.199 173.824 174.900 0.204 0.000 1.399 15 G CA -1.012 44.238 45.100 0.251 0.000 0.859 15 G HN 0.341 nan 8.290 nan 0.000 0.479 16 R N -0.352 120.295 120.500 0.245 0.000 2.513 16 R HA 0.401 4.741 4.340 0.000 0.000 0.301 16 R C -2.000 174.579 176.300 0.466 0.000 0.968 16 R CA -0.729 55.497 56.100 0.209 0.000 0.872 16 R CB 1.885 32.149 30.300 -0.059 0.000 1.177 16 R HN 0.630 nan 8.270 nan 0.000 0.444 17 Y N 1.899 122.428 120.300 0.382 0.000 2.391 17 Y HA 0.361 4.911 4.550 0.000 0.000 0.341 17 Y C -1.181 174.983 175.900 0.440 0.000 0.965 17 Y CA -0.650 57.737 58.100 0.478 0.000 1.067 17 Y CB 1.956 40.711 38.460 0.491 0.000 1.199 17 Y HN 0.330 nan 8.280 nan 0.000 0.450 18 Q N 8.273 128.059 119.800 -0.024 0.000 2.337 18 Q HA 0.349 4.689 4.340 0.000 0.000 0.264 18 Q C -2.852 172.860 176.000 -0.480 0.000 1.007 18 Q CA -2.033 53.635 55.803 -0.226 0.000 0.727 18 Q CB 2.358 31.127 28.738 0.051 0.000 1.256 18 Q HN 0.526 nan 8.270 nan 0.000 0.467 19 P HA 0.046 nan 4.420 nan 0.000 0.274 19 P C 0.016 177.209 177.300 -0.179 0.000 1.231 19 P CA -0.134 62.752 63.100 -0.357 0.000 0.790 19 P CB 1.048 32.690 31.700 -0.097 0.000 0.951 20 S N 1.096 116.701 115.700 -0.158 0.000 2.576 20 S HA 0.068 4.538 4.470 0.000 0.000 0.276 20 S C 1.424 175.996 174.600 -0.046 0.000 1.339 20 S CA -0.549 57.590 58.200 -0.103 0.000 1.039 20 S CB 0.119 63.246 63.200 -0.121 0.000 0.902 20 S HN 0.426 nan 8.310 nan 0.000 0.516 21 K N 1.996 122.371 120.400 -0.041 0.000 2.439 21 K HA 0.158 4.478 4.320 0.000 0.000 0.197 21 K C 0.198 176.785 176.600 -0.022 0.000 1.041 21 K CA 0.380 56.655 56.287 -0.021 0.000 0.970 21 K CB 0.046 32.535 32.500 -0.019 0.000 0.773 21 K HN 0.367 nan 8.250 nan 0.000 0.479 22 E N 2.103 122.279 120.200 -0.040 0.000 2.248 22 E HA 0.219 4.569 4.350 0.000 0.000 0.272 22 E C -1.072 175.508 176.600 -0.032 0.000 1.008 22 E CA -0.707 55.667 56.400 -0.042 0.000 0.856 22 E CB 1.693 31.354 29.700 -0.064 0.000 1.120 22 E HN -0.072 nan 8.360 nan 0.000 0.397 23 K N 0.197 120.581 120.400 -0.027 0.000 2.298 23 K HA 0.070 4.390 4.320 0.000 0.000 0.280 23 K C 0.173 176.757 176.600 -0.027 0.000 1.032 23 K CA 0.449 56.728 56.287 -0.014 0.000 0.958 23 K CB 0.395 32.886 32.500 -0.015 0.000 0.978 23 K HN 0.450 nan 8.250 nan 0.000 0.472 24 S N 1.087 116.781 115.700 -0.009 0.000 3.561 24 S HA -0.228 4.242 4.470 0.000 0.000 0.318 24 S C -0.157 174.403 174.600 -0.067 0.000 1.181 24 S CA 0.464 58.651 58.200 -0.023 0.000 0.916 24 S CB -1.508 61.674 63.200 -0.029 0.000 0.966 24 S HN 0.843 nan 8.310 nan 0.000 0.550 25 A N 2.005 124.769 122.820 -0.093 0.000 2.445 25 A HA 0.548 4.869 4.320 0.000 0.000 0.242 25 A C -1.417 176.036 177.584 -0.219 0.000 1.075 25 A CA -0.653 51.272 52.037 -0.188 0.000 0.777 25 A CB 0.118 19.000 19.000 -0.197 0.000 1.013 25 A HN 0.464 nan 8.150 nan 0.000 0.493 26 P HA 0.279 nan 4.420 nan 0.000 0.272 26 P C -0.706 176.523 177.300 -0.119 0.000 1.230 26 P CA 0.147 63.079 63.100 -0.279 0.000 0.788 26 P CB 0.598 31.974 31.700 -0.539 0.000 0.949 27 I N 0.806 121.439 120.570 0.105 0.000 2.437 27 I HA 0.506 4.676 4.170 0.000 0.000 0.298 27 I C 0.321 176.611 176.117 0.288 0.000 0.984 27 I CA -0.749 60.643 61.300 0.153 0.000 1.214 27 I CB 1.621 39.662 38.000 0.069 0.000 1.365 27 I HN 0.336 nan 8.210 nan 0.000 0.469 28 A N 7.274 130.166 122.820 0.120 0.000 2.343 28 A HA 0.781 5.101 4.320 0.000 0.000 0.316 28 A C -0.904 176.604 177.584 -0.128 0.000 1.104 28 A CA -0.484 51.417 52.037 -0.227 0.000 0.768 28 A CB 0.918 19.347 19.000 -0.951 0.000 1.213 28 A HN 0.472 nan 8.150 nan 0.000 0.456 29 I N 3.793 124.320 120.570 -0.071 0.000 2.378 29 I HA 0.393 4.564 4.170 0.000 0.000 0.291 29 I C -0.631 175.521 176.117 0.059 0.000 0.992 29 I CA -0.612 60.738 61.300 0.082 0.000 1.154 29 I CB 1.359 39.449 38.000 0.150 0.000 1.315 29 I HN 0.382 nan 8.210 nan 0.000 0.448 30 I N 6.941 127.596 120.570 0.142 0.000 2.406 30 I HA 0.482 4.652 4.170 0.000 0.000 0.290 30 I C -0.221 175.944 176.117 0.079 0.000 0.999 30 I CA -0.646 60.734 61.300 0.133 0.000 1.124 30 I CB 1.637 39.765 38.000 0.214 0.000 1.289 30 I HN 0.302 nan 8.210 nan 0.000 0.441 31 L N 6.028 127.294 121.223 0.072 0.000 2.341 31 L HA 0.461 4.801 4.340 0.000 0.000 0.278 31 L C -0.188 176.743 176.870 0.102 0.000 1.005 31 L CA -0.844 53.954 54.840 -0.070 0.000 0.818 31 L CB 1.830 43.941 42.059 0.087 0.000 1.259 31 L HN 0.672 nan 8.230 nan 0.000 0.418 32 H N 1.453 120.526 119.070 0.006 0.000 2.517 32 H HA 0.656 5.212 4.556 0.000 0.000 0.346 32 H C -2.803 172.761 175.328 0.393 0.000 1.222 32 H CA -2.596 53.561 56.048 0.181 0.000 1.314 32 H CB 0.531 30.322 29.762 0.049 0.000 1.609 32 H HN 0.220 nan 8.280 nan 0.000 0.571 33 P HA 0.019 nan 4.420 nan 0.000 0.274 33 P C -0.175 177.428 177.300 0.504 0.000 1.260 33 P CA -0.205 63.153 63.100 0.430 0.000 0.793 33 P CB 0.351 32.143 31.700 0.153 0.000 1.048 34 H N 2.423 121.640 119.070 0.246 0.000 2.871 34 H HA 0.016 4.572 4.556 0.000 0.000 0.355 34 H C -1.301 173.934 175.328 -0.156 0.000 1.092 34 H CA -1.045 54.880 56.048 -0.204 0.000 1.420 34 H CB 0.509 30.165 29.762 -0.177 0.000 1.400 34 H HN 0.236 nan 8.280 nan 0.000 0.604 35 P HA -0.177 nan 4.420 nan 0.000 0.221 35 P C 1.157 178.416 177.300 -0.070 0.000 1.145 35 P CA 1.277 64.233 63.100 -0.240 0.000 0.795 35 P CB -0.009 31.414 31.700 -0.461 0.000 0.775 36 Q N -0.873 118.969 119.800 0.071 0.000 2.226 36 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 36 Q C 0.720 176.508 176.000 -0.352 0.000 0.975 36 Q CA 1.245 56.897 55.803 -0.251 0.000 0.866 36 Q CB -0.825 27.583 28.738 -0.551 0.000 0.915 36 Q HN 0.184 nan 8.270 nan 0.000 0.440 37 F N 0.712 120.746 119.950 0.140 0.000 2.730 37 F HA 0.443 4.970 4.527 -0.000 0.000 0.295 37 F C 1.154 177.050 175.800 0.159 0.000 1.143 37 F CA -0.213 57.919 58.000 0.220 0.000 1.367 37 F CB 0.682 39.921 39.000 0.399 0.000 0.970 37 F HN 0.227 nan 8.300 nan 0.000 0.514 38 G N 0.491 109.392 108.800 0.169 0.000 2.225 38 G HA2 -0.236 3.724 3.960 0.000 0.000 0.267 38 G HA3 -0.236 3.724 3.960 0.000 0.000 0.267 38 G C 0.785 175.745 174.900 0.099 0.000 1.024 38 G CA -0.055 45.101 45.100 0.092 0.000 0.784 38 G HN 0.798 nan 8.290 nan 0.000 0.507 39 G N -0.074 108.809 108.800 0.138 0.000 2.343 39 G HA2 0.641 4.601 3.960 0.000 0.000 0.254 39 G HA3 0.641 4.601 3.960 0.000 0.000 0.254 39 G C 0.443 175.211 174.900 -0.221 0.000 1.277 39 G CA 1.369 46.551 45.100 0.138 0.000 0.909 39 G HN 1.674 nan 8.290 nan 0.000 0.502 43 N N 1.476 120.221 118.700 0.075 0.000 2.293 43 N HA -0.095 4.645 4.740 0.000 0.000 0.253 43 N C 1.292 176.909 175.510 0.178 0.000 1.248 43 N CA 0.483 53.622 53.050 0.148 0.000 0.845 43 N CB 0.702 39.331 38.487 0.237 0.000 1.073 43 N HN 0.053 nan 8.380 nan 0.000 0.464 44 Q N 2.974 122.868 119.800 0.156 0.000 2.084 44 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 44 Q C 1.731 177.831 176.000 0.168 0.000 0.978 44 Q CA 1.482 57.379 55.803 0.156 0.000 0.844 44 Q CB -0.289 28.513 28.738 0.107 0.000 0.898 44 Q HN 0.757 nan 8.270 nan 0.000 0.426 45 I N 0.059 120.698 120.570 0.115 0.000 2.226 45 I HA -0.230 3.940 4.170 0.000 0.000 0.245 45 I C 2.250 178.414 176.117 0.078 0.000 1.100 45 I CA 0.701 61.990 61.300 -0.018 0.000 1.374 45 I CB -0.272 37.528 38.000 -0.333 0.000 1.057 45 I HN -0.023 nan 8.210 nan 0.000 0.413 46 V N 0.286 120.323 119.914 0.204 0.000 2.295 46 V HA -0.332 3.788 4.120 0.000 0.000 0.246 46 V C 2.308 178.540 176.094 0.230 0.000 1.049 46 V CA 2.066 64.510 62.300 0.240 0.000 1.024 46 V CB -0.868 31.113 31.823 0.264 0.000 0.648 46 V HN 0.411 nan 8.190 nan 0.000 0.447 47 Y N 0.899 121.272 120.300 0.122 0.000 2.145 47 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 47 Y C 2.708 178.741 175.900 0.221 0.000 1.145 47 Y CA 1.869 60.039 58.100 0.115 0.000 1.148 47 Y CB -0.236 38.237 38.460 0.022 0.000 0.981 47 Y HN 0.200 nan 8.280 nan 0.000 0.507 48 Q N 0.183 120.042 119.800 0.099 0.000 2.119 48 Q HA -0.138 4.202 4.340 0.000 0.000 0.201 48 Q C 2.440 178.466 176.000 0.044 0.000 0.972 48 Q CA 1.567 57.401 55.803 0.052 0.000 0.847 48 Q CB -0.441 28.348 28.738 0.085 0.000 0.903 48 Q HN 0.565 nan 8.270 nan 0.000 0.433 49 L N -0.458 120.815 121.223 0.084 0.000 2.017 49 L HA -0.186 4.154 4.340 0.000 0.000 0.208 49 L C 2.326 179.332 176.870 0.226 0.000 1.073 49 L CA 1.299 56.225 54.840 0.143 0.000 0.745 49 L CB -0.612 41.567 42.059 0.200 0.000 0.894 49 L HN 0.123 nan 8.230 nan 0.000 0.432 50 F N -0.417 119.555 119.950 0.038 0.000 2.091 50 F HA -0.367 4.161 4.527 0.000 0.000 0.299 50 F C 2.571 178.356 175.800 -0.025 0.000 1.103 50 F CA 1.768 59.782 58.000 0.022 0.000 1.228 50 F CB -0.396 38.583 39.000 -0.034 0.000 0.984 50 F HN -0.001 nan 8.300 nan 0.000 0.477 51 Y N 0.422 120.688 120.300 -0.057 0.000 2.224 51 Y HA -0.202 4.348 4.550 0.000 0.000 0.289 51 Y C 2.143 177.940 175.900 -0.171 0.000 1.146 51 Y CA 1.659 59.669 58.100 -0.150 0.000 1.182 51 Y CB -0.791 37.499 38.460 -0.283 0.000 0.983 51 Y HN 0.247 nan 8.280 nan 0.000 0.524 52 L N -0.605 120.483 121.223 -0.224 0.000 1.989 52 L HA -0.212 4.128 4.340 0.000 0.000 0.211 52 L C 2.058 178.592 176.870 -0.560 0.000 1.071 52 L CA 1.975 56.566 54.840 -0.414 0.000 0.749 52 L CB -1.332 40.470 42.059 -0.429 0.000 0.890 52 L HN 0.162 nan 8.230 nan 0.000 0.431 53 F N -0.008 119.661 119.950 -0.469 0.000 2.134 53 F HA -0.228 4.300 4.527 0.000 0.000 0.299 53 F C 2.784 178.347 175.800 -0.395 0.000 1.097 53 F CA 1.943 59.567 58.000 -0.627 0.000 1.264 53 F CB -0.797 37.733 39.000 -0.783 0.000 1.001 53 F HN 0.303 nan 8.300 nan 0.000 0.479 54 Q N 0.950 120.581 119.800 -0.281 0.000 2.077 54 Q HA -0.259 4.081 4.340 0.000 0.000 0.206 54 Q C 2.067 177.925 176.000 -0.237 0.000 0.989 54 Q CA 1.954 57.594 55.803 -0.273 0.000 0.853 54 Q CB -0.172 28.376 28.738 -0.318 0.000 0.907 54 Q HN 0.352 nan 8.270 nan 0.000 0.418 55 K N -0.443 119.726 120.400 -0.386 0.000 2.209 55 K HA -0.085 4.235 4.320 0.000 0.000 0.204 55 K C 1.538 178.008 176.600 -0.217 0.000 1.048 55 K CA 0.718 56.789 56.287 -0.361 0.000 0.940 55 K CB 0.134 32.329 32.500 -0.508 0.000 0.729 55 K HN 0.082 nan 8.250 nan 0.000 0.451 56 R N -0.214 120.182 120.500 -0.173 0.000 2.426 56 R HA 0.084 4.424 4.340 0.000 0.000 0.263 56 R C 0.726 177.057 176.300 0.051 0.000 0.961 56 R CA 0.399 56.457 56.100 -0.070 0.000 1.086 56 R CB 0.220 30.461 30.300 -0.097 0.000 1.186 56 R HN 0.436 nan 8.270 nan 0.000 0.537 57 G N 0.694 109.501 108.800 0.012 0.000 2.143 57 G HA2 -0.286 3.674 3.960 0.000 0.000 0.249 57 G HA3 -0.286 3.674 3.960 0.000 0.000 0.249 57 G C -0.034 174.847 174.900 -0.033 0.000 0.981 57 G CA -0.244 44.836 45.100 -0.033 0.000 0.665 57 G HN 0.223 nan 8.290 nan 0.000 0.528 58 F N 1.279 121.147 119.950 -0.136 0.000 2.410 58 F HA 0.511 5.038 4.527 0.001 0.000 0.334 58 F C 1.447 177.136 175.800 -0.185 0.000 1.134 58 F CA 0.129 58.055 58.000 -0.124 0.000 1.227 58 F CB 0.846 39.810 39.000 -0.060 0.000 1.194 58 F HN -0.073 nan 8.300 nan 0.000 0.571 59 T N 2.029 116.556 114.554 -0.045 0.000 2.814 59 T HA 0.346 4.696 4.350 0.000 0.000 0.297 59 T C -0.179 174.490 174.700 -0.051 0.000 0.956 59 T CA -0.107 61.892 62.100 -0.167 0.000 1.123 59 T CB 0.101 68.708 68.868 -0.436 0.000 0.902 59 T HN 0.510 nan 8.240 nan 0.000 0.528 60 T N 4.164 118.659 114.554 -0.098 0.000 2.861 60 T HA 0.631 4.981 4.350 0.000 0.000 0.287 60 T C -1.156 173.643 174.700 0.165 0.000 1.003 60 T CA -0.684 61.323 62.100 -0.155 0.000 0.977 60 T CB 1.563 70.021 68.868 -0.684 0.000 0.996 60 T HN 0.359 nan 8.240 nan 0.000 0.448 61 L N 3.744 125.154 121.223 0.313 0.000 2.438 61 L HA 0.691 5.031 4.340 0.000 0.000 0.270 61 L C -0.510 176.707 176.870 0.578 0.000 0.972 61 L CA -0.588 54.597 54.840 0.575 0.000 0.831 61 L CB 1.450 43.791 42.059 0.471 0.000 1.273 61 L HN 0.757 nan 8.230 nan 0.000 0.405 62 R N 3.584 124.461 120.500 0.629 0.000 2.832 62 R HA 0.906 5.246 4.340 0.000 0.000 0.271 62 R C -1.459 175.086 176.300 0.409 0.000 0.996 62 R CA -0.628 55.719 56.100 0.412 0.000 0.977 62 R CB 1.807 32.270 30.300 0.272 0.000 1.168 62 R HN 0.585 nan 8.270 nan 0.000 0.482 63 F N -1.536 118.491 119.950 0.129 0.000 2.693 63 F HA 0.467 4.995 4.527 0.001 0.000 0.309 63 F C -1.702 174.123 175.800 0.041 0.000 1.129 63 F CA -1.428 56.630 58.000 0.095 0.000 0.948 63 F CB 1.402 40.521 39.000 0.199 0.000 1.315 63 F HN 0.324 nan 8.300 nan 0.000 0.447 64 N N 1.780 120.517 118.700 0.061 0.000 2.444 64 N HA 0.316 5.056 4.740 0.000 0.000 0.271 64 N C -0.820 174.801 175.510 0.184 0.000 1.069 64 N CA -0.218 52.877 53.050 0.075 0.000 0.965 64 N CB 0.637 39.171 38.487 0.077 0.000 1.092 64 N HN 0.440 nan 8.380 nan 0.000 0.476 65 F N 1.240 121.369 119.950 0.297 0.000 2.535 65 F HA 0.050 4.577 4.527 0.000 0.000 0.332 65 F C 1.667 177.611 175.800 0.240 0.000 1.208 65 F CA -0.369 57.774 58.000 0.239 0.000 1.330 65 F CB 0.326 39.425 39.000 0.165 0.000 1.167 65 F HN 0.327 nan 8.300 nan 0.000 0.597 66 R N 0.597 121.332 120.500 0.392 0.000 2.523 66 R HA 0.146 4.486 4.340 0.000 0.000 0.281 66 R C 0.707 177.159 176.300 0.253 0.000 0.969 66 R CA 0.807 57.030 56.100 0.205 0.000 1.093 66 R CB -0.106 30.245 30.300 0.085 0.000 0.917 66 R HN 0.970 nan 8.270 nan 0.000 0.408 67 S N 0.874 116.678 115.700 0.173 0.000 2.154 67 S HA -0.141 4.329 4.470 0.000 0.000 0.247 67 S C 0.251 174.928 174.600 0.128 0.000 1.170 67 S CA 0.680 58.970 58.200 0.150 0.000 1.419 67 S CB -1.349 61.968 63.200 0.196 0.000 1.768 67 S HN 0.604 nan 8.310 nan 0.000 0.587 68 I N 3.924 124.599 120.570 0.175 0.000 2.395 68 I HA 0.628 4.798 4.170 0.000 0.000 0.289 68 I C 2.078 178.224 176.117 0.049 0.000 1.023 68 I CA 1.136 62.500 61.300 0.107 0.000 1.350 68 I CB -0.144 37.967 38.000 0.184 0.000 1.409 68 I HN 0.916 nan 8.210 nan 0.000 0.507 69 G N 7.689 116.490 108.800 0.002 0.000 2.591 69 G HA2 -0.351 3.609 3.960 0.000 0.000 0.298 69 G HA3 -0.351 3.609 3.960 0.000 0.000 0.298 69 G C 0.883 175.780 174.900 -0.004 0.000 1.195 69 G CA 0.212 45.305 45.100 -0.012 0.000 0.989 69 G HN 0.650 nan 8.290 nan 0.000 0.551 70 R N 0.774 121.267 120.500 -0.011 0.000 2.310 70 R HA 0.309 4.649 4.340 0.000 0.000 0.202 70 R C 0.797 177.083 176.300 -0.024 0.000 0.933 70 R CA 0.505 56.594 56.100 -0.019 0.000 1.054 70 R CB 0.082 30.364 30.300 -0.029 0.000 0.985 70 R HN 0.281 nan 8.270 nan 0.000 0.489 71 S N 1.899 117.597 115.700 -0.003 0.000 2.510 71 S HA 0.067 4.537 4.470 0.000 0.000 0.279 71 S C 0.211 174.820 174.600 0.015 0.000 1.284 71 S CA -0.151 58.048 58.200 -0.002 0.000 1.059 71 S CB 0.974 64.212 63.200 0.063 0.000 0.901 71 S HN 0.181 nan 8.310 nan 0.000 0.491 72 Q N 1.220 121.013 119.800 -0.012 0.000 2.471 72 Q HA 0.534 4.874 4.340 0.000 0.000 0.223 72 Q C 0.895 176.907 176.000 0.020 0.000 1.045 72 Q CA 0.181 55.983 55.803 -0.001 0.000 0.956 72 Q CB 0.498 29.224 28.738 -0.020 0.000 1.249 72 Q HN 0.971 nan 8.270 nan 0.000 0.549 73 G N 0.450 109.263 108.800 0.021 0.000 2.685 73 G HA2 -0.139 3.821 3.960 0.000 0.000 0.387 73 G HA3 -0.139 3.821 3.960 0.000 0.000 0.387 73 G C -1.358 173.572 174.900 0.050 0.000 1.324 73 G CA -0.862 44.255 45.100 0.027 0.000 0.878 73 G HN 0.465 nan 8.290 nan 0.000 0.527 74 E N -0.814 119.414 120.200 0.048 0.000 2.199 74 E HA 0.565 4.915 4.350 0.000 0.000 0.269 74 E C -0.499 176.154 176.600 0.088 0.000 0.899 74 E CA -0.888 55.557 56.400 0.076 0.000 0.772 74 E CB 1.781 31.515 29.700 0.057 0.000 1.155 74 E HN 0.442 nan 8.360 nan 0.000 0.408 75 F N 3.056 122.994 119.950 -0.020 0.000 2.572 75 F HA 0.018 4.546 4.527 0.001 0.000 0.370 75 F C 0.697 176.482 175.800 -0.025 0.000 1.103 75 F CA 0.573 58.538 58.000 -0.058 0.000 1.286 75 F CB 0.475 39.389 39.000 -0.142 0.000 1.105 75 F HN 0.424 nan 8.300 nan 0.000 0.583 76 D N 1.816 122.039 120.400 -0.295 0.000 2.687 76 D HA 0.132 4.772 4.640 0.000 0.000 0.264 76 D C 0.748 177.069 176.300 0.035 0.000 1.091 76 D CA -0.376 53.603 54.000 -0.034 0.000 1.123 76 D CB 0.100 40.883 40.800 -0.028 0.000 1.407 76 D HN 0.567 nan 8.370 nan 0.000 0.591 77 H N -1.089 118.057 119.070 0.126 0.000 2.521 77 H HA 0.047 4.603 4.556 0.000 0.000 0.286 77 H C 0.849 176.439 175.328 0.437 0.000 1.034 77 H CA 1.905 58.132 56.048 0.298 0.000 1.278 77 H CB 0.172 30.090 29.762 0.260 0.000 1.386 77 H HN 0.700 nan 8.280 nan 0.000 0.567 78 G N -1.053 107.867 108.800 0.200 0.000 3.859 78 G HA2 -0.139 3.821 3.960 0.000 0.000 0.198 78 G HA3 -0.139 3.821 3.960 0.000 0.000 0.198 78 G C 1.526 176.322 174.900 -0.173 0.000 0.972 78 G CA 0.156 45.316 45.100 0.099 0.000 0.882 78 G HN 0.470 nan 8.290 nan 0.000 0.364 79 A N 1.077 123.857 122.820 -0.066 0.000 1.892 79 A HA 0.219 4.539 4.320 0.000 0.000 0.218 79 A C 2.690 180.179 177.584 -0.159 0.000 1.188 79 A CA 2.894 54.852 52.037 -0.132 0.000 0.631 79 A CB -1.181 17.787 19.000 -0.055 0.000 0.822 79 A HN 1.411 nan 8.150 nan 0.000 0.447 80 G N -0.794 107.916 108.800 -0.151 0.000 2.418 80 G HA2 -0.158 3.802 3.960 0.000 0.000 0.217 80 G HA3 -0.158 3.802 3.960 0.000 0.000 0.217 80 G C 1.380 176.175 174.900 -0.175 0.000 1.158 80 G CA 1.208 46.219 45.100 -0.148 0.000 0.771 80 G HN 0.564 nan 8.290 nan 0.000 0.545 81 E N -0.251 119.750 120.200 -0.330 0.000 2.106 81 E HA -0.021 4.329 4.350 0.000 0.000 0.192 81 E C 2.265 178.746 176.600 -0.198 0.000 0.984 81 E CA 0.294 56.434 56.400 -0.433 0.000 0.806 81 E CB -0.269 28.802 29.700 -1.048 0.000 0.750 81 E HN 0.347 nan 8.360 nan 0.000 0.458 82 L N 0.817 121.865 121.223 -0.292 0.000 2.017 82 L HA -0.190 4.150 4.340 0.000 0.000 0.208 82 L C 2.153 178.969 176.870 -0.090 0.000 1.073 82 L CA 2.280 56.976 54.840 -0.239 0.000 0.745 82 L CB -0.983 40.843 42.059 -0.388 0.000 0.894 82 L HN 0.209 nan 8.230 nan 0.000 0.432 83 S N -1.360 114.289 115.700 -0.085 0.000 2.382 83 S HA -0.203 4.268 4.470 0.000 0.000 0.228 83 S C 1.729 176.349 174.600 0.033 0.000 1.027 83 S CA 1.216 59.395 58.200 -0.034 0.000 0.991 83 S CB -0.836 62.337 63.200 -0.044 0.000 0.823 83 S HN 0.549 nan 8.310 nan 0.000 0.469 84 D N 2.513 122.976 120.400 0.106 0.000 2.097 84 D HA 0.017 4.657 4.640 0.000 0.000 0.195 84 D C 2.361 178.761 176.300 0.167 0.000 0.989 84 D CA 1.570 55.690 54.000 0.199 0.000 0.827 84 D CB -0.839 40.256 40.800 0.490 0.000 0.966 84 D HN 0.578 nan 8.370 nan 0.000 0.456 85 A N 1.063 124.097 122.820 0.357 0.000 1.902 85 A HA -0.052 4.268 4.320 0.000 0.000 0.217 85 A C 2.320 179.958 177.584 0.091 0.000 1.181 85 A CA 2.299 54.539 52.037 0.338 0.000 0.623 85 A CB -0.723 18.500 19.000 0.371 0.000 0.818 85 A HN 0.242 nan 8.150 nan 0.000 0.443 86 A N -0.645 122.201 122.820 0.043 0.000 1.933 86 A HA -0.049 4.271 4.320 0.000 0.000 0.218 86 A C 2.430 180.012 177.584 -0.004 0.000 1.175 86 A CA 1.992 54.031 52.037 0.002 0.000 0.628 86 A CB -0.827 18.160 19.000 -0.022 0.000 0.814 86 A HN 0.446 nan 8.150 nan 0.000 0.444 87 S N -0.084 115.620 115.700 0.007 0.000 2.368 87 S HA -0.060 4.410 4.470 0.000 0.000 0.225 87 S C 2.300 176.882 174.600 -0.030 0.000 1.030 87 S CA 1.213 59.431 58.200 0.029 0.000 0.999 87 S CB -0.451 62.798 63.200 0.080 0.000 0.844 87 S HN 0.794 nan 8.310 nan 0.000 0.459 88 A N 1.342 124.071 122.820 -0.151 0.000 1.877 88 A HA -0.036 4.284 4.320 0.000 0.000 0.216 88 A C 2.125 179.573 177.584 -0.228 0.000 1.186 88 A CA 1.383 53.131 52.037 -0.481 0.000 0.620 88 A CB -0.780 17.772 19.000 -0.747 0.000 0.822 88 A HN 0.413 nan 8.150 nan 0.000 0.443 89 L N 0.152 121.327 121.223 -0.081 0.000 2.046 89 L HA -0.177 4.164 4.340 0.000 0.000 0.208 89 L C 1.648 178.504 176.870 -0.024 0.000 1.077 89 L CA 2.492 57.322 54.840 -0.016 0.000 0.747 89 L CB -0.693 41.375 42.059 0.015 0.000 0.896 89 L HN 0.340 nan 8.230 nan 0.000 0.432 90 D N -1.316 119.070 120.400 -0.022 0.000 2.123 90 D HA -0.270 4.371 4.640 0.000 0.000 0.196 90 D C 1.738 178.022 176.300 -0.027 0.000 0.992 90 D CA 1.574 55.565 54.000 -0.015 0.000 0.833 90 D CB -0.471 40.333 40.800 0.006 0.000 0.954 90 D HN 0.594 nan 8.370 nan 0.000 0.455 91 W N 1.445 122.595 121.300 -0.249 0.000 2.354 91 W HA -0.215 4.445 4.660 0.000 0.000 0.315 91 W C 2.130 178.487 176.519 -0.269 0.000 1.206 91 W CA 1.395 58.549 57.345 -0.319 0.000 1.290 91 W CB -0.420 28.667 29.460 -0.622 0.000 1.152 91 W HN -0.216 nan 8.180 nan 0.000 0.489 92 V N 0.949 120.721 119.914 -0.237 0.000 2.343 92 V HA -0.344 3.776 4.120 0.000 0.000 0.247 92 V C 2.249 178.240 176.094 -0.171 0.000 1.051 92 V CA 2.363 64.480 62.300 -0.305 0.000 1.036 92 V CB -1.208 30.615 31.823 0.001 0.000 0.654 92 V HN 0.294 nan 8.190 nan 0.000 0.451 93 Q N 0.501 120.236 119.800 -0.108 0.000 2.170 93 Q HA -0.179 4.161 4.340 0.000 0.000 0.203 93 Q C 2.494 178.423 176.000 -0.118 0.000 0.976 93 Q CA 1.852 57.618 55.803 -0.062 0.000 0.858 93 Q CB -0.294 28.422 28.738 -0.037 0.000 0.907 93 Q HN 0.827 nan 8.270 nan 0.000 0.433 94 S N 0.263 115.841 115.700 -0.203 0.000 2.399 94 S HA -0.096 4.374 4.470 0.000 0.000 0.231 94 S C 1.797 176.220 174.600 -0.295 0.000 1.022 94 S CA 0.802 58.869 58.200 -0.222 0.000 0.983 94 S CB -0.222 62.846 63.200 -0.220 0.000 0.803 94 S HN 0.321 nan 8.310 nan 0.000 0.480 95 L N -0.207 120.762 121.223 -0.424 0.000 2.446 95 L HA 0.246 4.587 4.340 0.000 0.000 0.219 95 L C 0.301 176.787 176.870 -0.640 0.000 1.116 95 L CA 0.576 55.096 54.840 -0.534 0.000 0.844 95 L CB -0.105 41.528 42.059 -0.711 0.000 0.970 95 L HN 0.382 nan 8.230 nan 0.000 0.457 96 H N -1.094 117.878 119.070 -0.164 0.000 2.379 96 H HA 0.162 4.718 4.556 0.000 0.000 0.229 96 H C -1.781 173.499 175.328 -0.080 0.000 1.423 96 H CA -1.285 54.708 56.048 -0.092 0.000 1.375 96 H CB 0.399 30.126 29.762 -0.059 0.000 1.592 96 H HN -0.075 nan 8.280 nan 0.000 0.507 97 P HA -0.097 nan 4.420 nan 0.000 0.226 97 P C 0.276 177.569 177.300 -0.011 0.000 1.153 97 P CA 0.997 64.077 63.100 -0.033 0.000 0.777 97 P CB 0.639 32.306 31.700 -0.055 0.000 0.794 98 D N -0.872 119.529 120.400 0.001 0.000 2.363 98 D HA 0.025 4.665 4.640 0.000 0.000 0.214 98 D C 0.457 176.761 176.300 0.006 0.000 1.093 98 D CA 0.242 54.242 54.000 0.000 0.000 0.837 98 D CB 0.147 40.943 40.800 -0.006 0.000 0.948 98 D HN 0.074 nan 8.370 nan 0.000 0.507 99 S N 0.645 116.357 115.700 0.022 0.000 2.488 99 S HA 0.073 4.543 4.470 0.000 0.000 0.278 99 S C 1.054 175.657 174.600 0.004 0.000 1.259 99 S CA -0.191 58.012 58.200 0.005 0.000 1.061 99 S CB 0.743 63.949 63.200 0.011 0.000 0.910 99 S HN -0.033 nan 8.310 nan 0.000 0.491 100 K N 2.625 123.023 120.400 -0.002 0.000 2.367 100 K HA 0.158 4.478 4.320 0.000 0.000 0.194 100 K C 0.339 176.952 176.600 0.021 0.000 1.027 100 K CA 0.029 56.319 56.287 0.006 0.000 1.075 100 K CB 0.528 33.028 32.500 0.001 0.000 0.845 100 K HN 0.637 nan 8.250 nan 0.000 0.529 101 S N -0.853 114.867 115.700 0.033 0.000 2.618 101 S HA 0.675 5.145 4.470 0.000 0.000 0.277 101 S C -0.815 173.866 174.600 0.135 0.000 1.138 101 S CA -1.000 57.246 58.200 0.077 0.000 0.844 101 S CB 1.730 64.989 63.200 0.098 0.000 1.127 101 S HN 0.080 nan 8.310 nan 0.000 0.474 102 C N 0.504 119.917 119.300 0.187 0.000 2.994 102 C HA 0.792 5.252 4.460 0.000 0.000 0.305 102 C C -1.490 173.706 174.990 0.343 0.000 1.251 102 C CA -0.611 58.562 59.018 0.259 0.000 1.478 102 C CB 0.904 28.726 27.740 0.138 0.000 1.922 102 C HN 0.953 nan 8.230 nan 0.000 0.472 103 W N 0.473 121.845 121.300 0.120 0.000 2.781 103 W HA 0.731 5.391 4.660 0.000 0.000 0.345 103 W C -0.442 176.027 176.519 -0.084 0.000 1.085 103 W CA -0.576 56.797 57.345 0.047 0.000 1.198 103 W CB 1.436 30.882 29.460 -0.023 0.000 1.423 103 W HN 0.465 nan 8.180 nan 0.000 0.532 104 V N 2.766 122.802 119.914 0.203 0.000 2.604 104 V HA 0.889 5.009 4.120 0.000 0.000 0.305 104 V C -1.095 175.125 176.094 0.209 0.000 1.043 104 V CA -0.844 61.536 62.300 0.133 0.000 0.888 104 V CB 1.404 33.305 31.823 0.130 0.000 0.995 104 V HN 0.637 nan 8.190 nan 0.000 0.429 105 A N 4.499 127.401 122.820 0.137 0.000 2.335 105 A HA 0.941 5.261 4.320 0.000 0.000 0.304 105 A C -0.140 177.580 177.584 0.227 0.000 1.118 105 A CA 0.051 52.233 52.037 0.242 0.000 0.757 105 A CB 1.482 20.643 19.000 0.268 0.000 1.188 105 A HN 1.526 nan 8.150 nan 0.000 0.460 106 G N 0.279 109.243 108.800 0.273 0.000 2.571 106 G HA2 0.541 4.501 3.960 0.000 0.000 0.304 106 G HA3 0.541 4.501 3.960 0.000 0.000 0.304 106 G C -1.790 173.336 174.900 0.376 0.000 1.314 106 G CA -0.422 44.850 45.100 0.287 0.000 0.975 106 G HN 0.825 nan 8.290 nan 0.000 0.485 107 Y N 2.215 122.655 120.300 0.233 0.000 2.328 107 Y HA 0.581 5.131 4.550 -0.000 0.000 0.336 107 Y C 0.726 176.807 175.900 0.303 0.000 0.960 107 Y CA -0.273 57.963 58.100 0.226 0.000 1.134 107 Y CB 1.319 39.893 38.460 0.190 0.000 1.166 107 Y HN 1.144 nan 8.280 nan 0.000 0.464 108 S N 4.471 120.336 115.700 0.275 0.000 4.116 108 S HA -0.367 4.103 4.470 0.000 0.000 0.623 108 S C 1.120 175.972 174.600 0.420 0.000 1.933 108 S CA 1.600 59.941 58.200 0.234 0.000 4.224 108 S CB -1.809 61.352 63.200 -0.065 0.000 0.208 108 S HN 1.068 nan 8.310 nan 0.000 0.527 109 F N 2.610 122.743 119.950 0.304 0.000 2.154 109 F HA 0.025 4.552 4.527 0.000 0.000 0.301 109 F C 2.212 178.163 175.800 0.253 0.000 1.087 109 F CA 2.770 60.914 58.000 0.241 0.000 1.274 109 F CB -1.035 38.136 39.000 0.284 0.000 1.009 109 F HN 0.487 nan 8.300 nan 0.000 0.485 110 G N -0.458 108.587 108.800 0.409 0.000 2.448 110 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 110 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 110 G C 1.773 176.795 174.900 0.203 0.000 1.127 110 G CA 0.697 45.981 45.100 0.307 0.000 0.766 110 G HN 0.637 nan 8.290 nan 0.000 0.552 111 A N -0.043 122.948 122.820 0.285 0.000 1.930 111 A HA -0.010 4.310 4.320 0.000 0.000 0.217 111 A C 2.099 179.869 177.584 0.310 0.000 1.175 111 A CA 1.511 53.739 52.037 0.319 0.000 0.627 111 A CB -0.618 18.623 19.000 0.401 0.000 0.815 111 A HN 0.546 nan 8.150 nan 0.000 0.443 112 W N 1.006 122.315 121.300 0.016 0.000 2.379 112 W HA -0.156 4.504 4.660 0.000 0.000 0.307 112 W C 1.681 177.952 176.519 -0.413 0.000 1.200 112 W CA 1.675 58.833 57.345 -0.312 0.000 1.297 112 W CB -0.183 28.924 29.460 -0.587 0.000 1.140 112 W HN 0.236 nan 8.180 nan 0.000 0.507 113 I N 1.111 121.322 120.570 -0.598 0.000 2.226 113 I HA -0.095 4.075 4.170 0.000 0.000 0.245 113 I C 1.995 177.909 176.117 -0.339 0.000 1.100 113 I CA 1.438 62.335 61.300 -0.672 0.000 1.374 113 I CB -2.365 35.324 38.000 -0.518 0.000 1.057 113 I HN -0.029 nan 8.210 nan 0.000 0.413 117 L N 1.833 122.893 121.223 -0.271 0.000 2.056 117 L HA 0.073 4.413 4.340 0.000 0.000 0.207 117 L C 1.084 177.901 176.870 -0.089 0.000 1.078 117 L CA 1.265 56.015 54.840 -0.150 0.000 0.749 117 L CB -0.307 41.706 42.059 -0.076 0.000 0.901 117 L HN 0.286 nan 8.230 nan 0.000 0.433 121 R N 0.955 121.438 120.500 -0.028 0.000 2.415 121 R HA 0.285 4.625 4.340 0.000 0.000 0.292 121 R C -2.460 173.837 176.300 -0.004 0.000 1.295 121 R CA -2.004 54.087 56.100 -0.015 0.000 1.137 121 R CB 1.345 31.638 30.300 -0.011 0.000 1.135 121 R HN -0.099 nan 8.270 nan 0.000 0.560 122 P HA -0.199 nan 4.420 nan 0.000 0.220 122 P C 1.089 178.392 177.300 0.006 0.000 1.144 122 P CA 1.081 64.182 63.100 0.002 0.000 0.800 122 P CB 0.416 32.117 31.700 0.002 0.000 0.772 123 E N -0.094 120.111 120.200 0.009 0.000 2.427 123 E HA -0.083 4.267 4.350 0.000 0.000 0.196 123 E C 0.530 177.144 176.600 0.022 0.000 1.028 123 E CA 0.390 56.800 56.400 0.017 0.000 0.864 123 E CB -0.584 29.128 29.700 0.020 0.000 0.813 123 E HN 0.299 nan 8.360 nan 0.000 0.514 124 I N 2.440 123.018 120.570 0.013 0.000 2.347 124 I HA 0.044 4.214 4.170 0.000 0.000 0.294 124 I C 0.745 176.833 176.117 -0.047 0.000 1.090 124 I CA 0.095 61.396 61.300 0.002 0.000 1.314 124 I CB 0.529 38.538 38.000 0.015 0.000 1.423 124 I HN -0.042 nan 8.210 nan 0.000 0.503 125 E N 3.975 124.105 120.200 -0.117 0.000 2.476 125 E HA 0.224 4.574 4.350 0.000 0.000 0.199 125 E C 0.719 177.068 176.600 -0.417 0.000 1.021 125 E CA -0.277 56.026 56.400 -0.162 0.000 0.907 125 E CB 0.834 30.501 29.700 -0.056 0.000 0.974 125 E HN 0.780 nan 8.360 nan 0.000 0.489 126 G N 0.722 109.033 108.800 -0.815 0.000 2.718 126 G HA2 0.513 4.473 3.960 0.000 0.000 0.295 126 G HA3 0.513 4.473 3.960 0.000 0.000 0.295 126 G C -1.246 173.174 174.900 -0.800 0.000 1.421 126 G CA -0.822 43.417 45.100 -1.435 0.000 0.902 126 G HN 0.097 nan 8.290 nan 0.000 0.501 130 I N 2.565 123.297 120.570 0.269 0.000 2.315 130 I HA 0.601 4.771 4.170 0.000 0.000 0.291 130 I C 0.873 177.222 176.117 0.388 0.000 1.006 130 I CA 0.183 61.620 61.300 0.228 0.000 1.265 130 I CB 0.912 38.934 38.000 0.037 0.000 1.387 130 I HN 0.940 nan 8.210 nan 0.000 0.475 131 A N 6.364 129.402 122.820 0.364 0.000 2.610 131 A HA -0.117 4.203 4.320 0.000 0.000 0.299 131 A C -2.226 175.545 177.584 0.311 0.000 1.487 131 A CA -0.339 51.876 52.037 0.296 0.000 0.743 131 A CB -2.006 17.058 19.000 0.108 0.000 1.070 131 A HN 0.456 nan 8.150 nan 0.000 0.439 132 P HA 0.261 nan 4.420 nan 0.000 0.272 132 P C -0.274 177.141 177.300 0.191 0.000 1.230 132 P CA 0.218 63.467 63.100 0.249 0.000 0.788 132 P CB 0.463 32.163 31.700 -0.001 0.000 0.949 133 Q N 1.787 121.779 119.800 0.320 0.000 2.849 133 Q HA 0.235 4.575 4.340 0.000 0.000 0.289 133 Q C -1.808 174.335 176.000 0.237 0.000 1.012 133 Q CA -1.482 54.458 55.803 0.228 0.000 0.899 133 Q CB 1.061 29.974 28.738 0.292 0.000 1.235 133 Q HN 0.375 nan 8.270 nan 0.000 0.457 134 P HA -0.098 nan 4.420 nan 0.000 0.237 134 P C 0.260 177.607 177.300 0.078 0.000 1.178 134 P CA 0.935 64.070 63.100 0.058 0.000 0.766 134 P CB 0.276 31.841 31.700 -0.225 0.000 0.876 135 N N -1.734 116.971 118.700 0.008 0.000 2.235 135 N HA 0.055 4.795 4.740 0.000 0.000 0.209 135 N C 0.586 176.044 175.510 -0.085 0.000 1.122 135 N CA 0.237 53.272 53.050 -0.024 0.000 0.845 135 N CB -0.576 37.889 38.487 -0.035 0.000 1.004 135 N HN -0.085 nan 8.380 nan 0.000 0.499 136 T N -1.081 113.388 114.554 -0.141 0.000 3.056 136 T HA 0.195 4.545 4.350 0.000 0.000 0.241 136 T C -0.437 173.883 174.700 -0.633 0.000 1.006 136 T CA 0.635 62.493 62.100 -0.403 0.000 1.115 136 T CB 0.101 68.649 68.868 -0.533 0.000 0.939 136 T HN 0.096 nan 8.240 nan 0.000 0.462 137 Y N 1.303 121.490 120.300 -0.189 0.000 2.468 137 Y HA 0.555 5.105 4.550 0.000 0.000 0.342 137 Y C -0.420 175.354 175.900 -0.211 0.000 1.021 137 Y CA -2.417 55.332 58.100 -0.585 0.000 1.079 137 Y CB 0.841 38.336 38.460 -1.609 0.000 1.226 137 Y HN -0.095 nan 8.280 nan 0.000 0.460 138 D N 1.437 121.881 120.400 0.073 0.000 2.339 138 D HA 0.160 4.800 4.640 0.000 0.000 0.241 138 D C -0.567 176.002 176.300 0.448 0.000 1.183 138 D CA 0.126 54.307 54.000 0.302 0.000 0.859 138 D CB 0.153 41.140 40.800 0.311 0.000 1.067 138 D HN 0.430 nan 8.370 nan 0.000 0.484 139 F N 1.492 121.573 119.950 0.219 0.000 2.645 139 F HA 0.046 4.573 4.527 0.000 0.000 0.300 139 F C 2.269 177.839 175.800 -0.382 0.000 1.115 139 F CA -0.250 57.699 58.000 -0.085 0.000 1.355 139 F CB 0.235 39.170 39.000 -0.108 0.000 1.026 139 F HN 0.360 nan 8.300 nan 0.000 0.536 140 S N -0.081 115.646 115.700 0.046 0.000 2.515 140 S HA -0.204 4.266 4.470 0.000 0.000 0.231 140 S C 1.856 176.424 174.600 -0.054 0.000 0.987 140 S CA 0.424 58.620 58.200 -0.007 0.000 0.936 140 S CB -1.242 61.999 63.200 0.068 0.000 0.766 140 S HN 0.527 nan 8.310 nan 0.000 0.528 141 F N 1.400 121.398 119.950 0.081 0.000 2.333 141 F HA 0.276 4.803 4.527 0.000 0.000 0.300 141 F C 0.740 176.548 175.800 0.013 0.000 1.083 141 F CA -0.137 57.877 58.000 0.023 0.000 1.395 141 F CB -0.858 38.124 39.000 -0.030 0.000 1.056 141 F HN 0.066 nan 8.300 nan 0.000 0.529 142 L N 2.184 123.044 121.223 -0.606 0.000 2.415 142 L HA 0.420 4.760 4.340 0.000 0.000 0.269 142 L C -0.000 176.800 176.870 -0.116 0.000 1.244 142 L CA -0.184 54.474 54.840 -0.304 0.000 1.113 142 L CB -0.581 41.249 42.059 -0.382 0.000 1.352 142 L HN 0.373 nan 8.230 nan 0.000 0.433 143 A N 4.112 126.915 122.820 -0.030 0.000 2.684 143 A HA 0.630 4.950 4.320 0.000 0.000 0.289 143 A C -2.434 175.159 177.584 0.014 0.000 1.139 143 A CA -0.830 51.202 52.037 -0.009 0.000 0.793 143 A CB 0.529 19.527 19.000 -0.002 0.000 1.334 143 A HN 0.350 nan 8.150 nan 0.000 0.408 144 P HA 0.472 nan 4.420 nan 0.000 0.285 144 P C 0.063 177.367 177.300 0.006 0.000 1.269 144 P CA -0.593 62.510 63.100 0.004 0.000 0.844 144 P CB 1.157 32.864 31.700 0.013 0.000 1.094 145 C N 3.577 122.873 119.300 -0.007 0.000 2.523 145 C HA 0.063 4.523 4.460 0.000 0.000 0.406 145 C C -0.596 174.417 174.990 0.037 0.000 1.449 145 C CA -0.791 58.227 59.018 0.000 0.000 1.588 145 C CB -0.876 26.863 27.740 -0.002 0.000 2.514 145 C HN 0.468 nan 8.230 nan 0.000 0.606 146 P HA 0.087 nan 4.420 nan 0.000 0.240 146 P C -0.033 177.304 177.300 0.062 0.000 1.190 146 P CA 0.612 63.738 63.100 0.043 0.000 0.781 146 P CB 0.302 32.020 31.700 0.030 0.000 0.931 147 S N -1.125 114.643 115.700 0.114 0.000 2.569 147 S HA 0.418 4.888 4.470 0.000 0.000 0.280 147 S C -0.329 174.396 174.600 0.208 0.000 1.111 147 S CA -0.385 57.889 58.200 0.124 0.000 0.887 147 S CB 1.737 65.002 63.200 0.108 0.000 1.095 147 S HN -0.121 nan 8.310 nan 0.000 0.476 148 S N 0.910 116.651 115.700 0.068 0.000 2.585 148 S HA 0.743 5.213 4.470 0.000 0.000 0.273 148 S C 0.538 174.962 174.600 -0.293 0.000 1.339 148 S CA -0.187 58.017 58.200 0.007 0.000 1.028 148 S CB 0.930 64.138 63.200 0.013 0.000 0.906 148 S HN 0.994 nan 8.310 nan 0.000 0.528 149 G N 0.128 108.570 108.800 -0.597 0.000 2.489 149 G HA2 0.489 4.449 3.960 0.000 0.000 0.305 149 G HA3 0.489 4.449 3.960 0.000 0.000 0.305 149 G C -2.178 172.123 174.900 -0.998 0.000 1.311 149 G CA -0.765 43.498 45.100 -1.395 0.000 0.813 149 G HN 0.613 nan 8.290 nan 0.000 0.480 150 L N 0.221 120.806 121.223 -1.063 0.000 2.322 150 L HA 0.830 5.170 4.340 0.000 0.000 0.281 150 L C -0.757 175.993 176.870 -0.200 0.000 1.014 150 L CA -0.793 53.584 54.840 -0.772 0.000 0.815 150 L CB 1.222 42.664 42.059 -1.027 0.000 1.247 150 L HN 0.434 nan 8.230 nan 0.000 0.421 151 I N 6.479 127.025 120.570 -0.041 0.000 2.406 151 I HA 0.480 4.650 4.170 0.000 0.000 0.290 151 I C -0.798 175.417 176.117 0.163 0.000 0.999 151 I CA -0.467 60.898 61.300 0.108 0.000 1.124 151 I CB 1.901 39.932 38.000 0.051 0.000 1.289 151 I HN 0.595 nan 8.210 nan 0.000 0.441 152 I N 8.162 128.830 120.570 0.164 0.000 2.569 152 I HA 0.486 4.656 4.170 0.000 0.000 0.290 152 I C -1.503 174.792 176.117 0.296 0.000 1.088 152 I CA -0.179 61.233 61.300 0.187 0.000 1.047 152 I CB 1.422 39.460 38.000 0.063 0.000 1.237 152 I HN 0.714 nan 8.210 nan 0.000 0.421 153 N N 4.819 123.706 118.700 0.313 0.000 2.610 153 N HA 0.521 5.261 4.740 0.000 0.000 0.264 153 N C -1.220 174.364 175.510 0.124 0.000 1.348 153 N CA -0.664 52.547 53.050 0.268 0.000 0.819 153 N CB 1.928 40.526 38.487 0.186 0.000 1.521 153 N HN 0.603 nan 8.380 nan 0.000 0.497 154 G N -0.890 107.838 108.800 -0.120 0.000 2.400 154 G HA2 0.342 4.302 3.960 0.000 0.000 0.333 154 G HA3 0.342 4.302 3.960 0.000 0.000 0.333 154 G C 0.174 175.013 174.900 -0.102 0.000 1.143 154 G CA -0.537 44.458 45.100 -0.175 0.000 0.914 154 G HN 0.710 nan 8.290 nan 0.000 0.480 155 D N -0.060 120.301 120.400 -0.065 0.000 2.349 155 D HA 0.103 4.743 4.640 0.000 0.000 0.224 155 D C 1.531 177.803 176.300 -0.047 0.000 1.029 155 D CA 0.627 54.603 54.000 -0.041 0.000 0.879 155 D CB 0.347 41.131 40.800 -0.025 0.000 0.906 155 D HN 0.333 nan 8.370 nan 0.000 0.528 156 A N -0.035 122.741 122.820 -0.073 0.000 2.503 156 A HA 0.110 4.431 4.320 0.000 0.000 0.263 156 A C 0.483 178.024 177.584 -0.071 0.000 1.258 156 A CA -0.424 51.579 52.037 -0.057 0.000 0.936 156 A CB -0.052 18.922 19.000 -0.043 0.000 1.070 156 A HN 0.064 nan 8.150 nan 0.000 0.522 157 D N 0.893 121.233 120.400 -0.100 0.000 2.338 157 D HA 0.165 4.805 4.640 0.000 0.000 0.255 157 D C 0.719 176.972 176.300 -0.078 0.000 1.237 157 D CA 0.372 54.306 54.000 -0.110 0.000 0.883 157 D CB 0.772 41.504 40.800 -0.113 0.000 1.087 157 D HN 0.266 nan 8.370 nan 0.000 0.485 158 K N 2.208 122.564 120.400 -0.073 0.000 2.379 158 K HA 0.052 4.372 4.320 0.000 0.000 0.194 158 K C 1.733 178.275 176.600 -0.097 0.000 1.031 158 K CA 0.018 56.270 56.287 -0.057 0.000 1.037 158 K CB 0.707 33.198 32.500 -0.015 0.000 0.824 158 K HN 0.232 nan 8.250 nan 0.000 0.516 159 V N 1.026 120.820 119.914 -0.202 0.000 2.323 159 V HA -0.061 4.059 4.120 0.000 0.000 0.244 159 V C 0.911 176.842 176.094 -0.271 0.000 1.041 159 V CA 1.430 63.526 62.300 -0.341 0.000 1.025 159 V CB 0.057 31.333 31.823 -0.911 0.000 0.656 159 V HN 0.245 nan 8.190 nan 0.000 0.451 160 A N 0.437 123.133 122.820 -0.207 0.000 2.893 160 A HA 0.670 4.990 4.320 0.000 0.000 0.333 160 A C -2.778 174.782 177.584 -0.039 0.000 1.152 160 A CA -1.271 50.717 52.037 -0.082 0.000 0.782 160 A CB 0.370 19.373 19.000 0.005 0.000 1.108 160 A HN 0.242 nan 8.150 nan 0.000 0.469 161 P HA 0.051 nan 4.420 nan 0.000 0.270 161 P C 0.909 178.201 177.300 -0.013 0.000 1.227 161 P CA 0.013 63.095 63.100 -0.030 0.000 0.788 161 P CB 0.715 32.397 31.700 -0.030 0.000 0.926 162 E N 1.002 121.201 120.200 -0.002 0.000 2.058 162 E HA -0.286 4.064 4.350 0.000 0.000 0.194 162 E C 1.804 178.414 176.600 0.018 0.000 0.997 162 E CA 1.401 57.814 56.400 0.022 0.000 0.801 162 E CB -0.217 29.496 29.700 0.021 0.000 0.746 162 E HN 0.481 nan 8.360 nan 0.000 0.450 163 K N 1.052 121.454 120.400 0.002 0.000 2.059 163 K HA -0.258 4.063 4.320 0.000 0.000 0.212 163 K C 1.569 178.159 176.600 -0.016 0.000 1.050 163 K CA 2.197 58.481 56.287 -0.004 0.000 0.927 163 K CB -0.059 32.436 32.500 -0.010 0.000 0.714 163 K HN 0.093 nan 8.250 nan 0.000 0.447 164 D N 0.139 120.523 120.400 -0.026 0.000 2.103 164 D HA -0.120 4.520 4.640 0.000 0.000 0.199 164 D C 2.119 178.373 176.300 -0.077 0.000 0.978 164 D CA 1.416 55.388 54.000 -0.046 0.000 0.829 164 D CB -0.096 40.677 40.800 -0.045 0.000 0.981 164 D HN 0.130 nan 8.370 nan 0.000 0.464 165 V N 2.235 122.107 119.914 -0.069 0.000 2.343 165 V HA -0.226 3.894 4.120 0.000 0.000 0.247 165 V C 2.070 178.074 176.094 -0.150 0.000 1.051 165 V CA 1.428 63.656 62.300 -0.120 0.000 1.036 165 V CB -0.570 31.225 31.823 -0.048 0.000 0.654 165 V HN 0.105 nan 8.190 nan 0.000 0.451 166 N N 1.071 119.744 118.700 -0.043 0.000 2.120 166 N HA -0.123 4.617 4.740 0.000 0.000 0.188 166 N C 1.919 177.397 175.510 -0.052 0.000 1.024 166 N CA 1.677 54.723 53.050 -0.007 0.000 0.852 166 N CB -0.820 37.701 38.487 0.055 0.000 1.003 166 N HN 0.518 nan 8.380 nan 0.000 0.424 167 G N 1.118 109.885 108.800 -0.054 0.000 2.418 167 G HA2 -0.196 3.764 3.960 0.000 0.000 0.217 167 G HA3 -0.196 3.764 3.960 0.000 0.000 0.217 167 G C 1.559 176.409 174.900 -0.083 0.000 1.158 167 G CA 0.655 45.723 45.100 -0.054 0.000 0.771 167 G HN 0.281 nan 8.290 nan 0.000 0.545 168 L N 0.924 122.066 121.223 -0.135 0.000 2.017 168 L HA -0.000 4.340 4.340 0.000 0.000 0.208 168 L C 2.865 179.637 176.870 -0.163 0.000 1.073 168 L CA 1.569 56.300 54.840 -0.180 0.000 0.745 168 L CB -0.711 41.157 42.059 -0.319 0.000 0.894 168 L HN 0.076 nan 8.230 nan 0.000 0.432 169 V N 0.060 119.854 119.914 -0.200 0.000 2.343 169 V HA -0.220 3.900 4.120 0.000 0.000 0.247 169 V C 2.680 178.729 176.094 -0.076 0.000 1.051 169 V CA 1.790 63.982 62.300 -0.180 0.000 1.036 169 V CB -0.755 30.863 31.823 -0.342 0.000 0.654 169 V HN 0.473 nan 8.190 nan 0.000 0.451 170 E N 0.291 120.459 120.200 -0.054 0.000 2.118 170 E HA -0.263 4.087 4.350 0.000 0.000 0.195 170 E C 2.186 178.774 176.600 -0.020 0.000 0.992 170 E CA 1.471 57.860 56.400 -0.018 0.000 0.804 170 E CB -0.199 29.495 29.700 -0.009 0.000 0.741 170 E HN 0.522 nan 8.360 nan 0.000 0.458 171 K N 1.401 121.780 120.400 -0.036 0.000 2.025 171 K HA -0.058 4.262 4.320 0.000 0.000 0.207 171 K C 2.188 178.773 176.600 -0.025 0.000 1.049 171 K CA 0.924 57.193 56.287 -0.030 0.000 0.933 171 K CB -0.534 31.942 32.500 -0.040 0.000 0.714 171 K HN 0.063 nan 8.250 nan 0.000 0.438 172 L N 0.615 121.817 121.223 -0.035 0.000 2.083 172 L HA -0.154 4.187 4.340 0.000 0.000 0.209 172 L C 2.210 179.085 176.870 0.009 0.000 1.083 172 L CA 1.517 56.348 54.840 -0.015 0.000 0.752 172 L CB -0.405 41.648 42.059 -0.011 0.000 0.899 172 L HN 0.207 nan 8.230 nan 0.000 0.433 173 K N -0.343 120.063 120.400 0.009 0.000 2.442 173 K HA -0.101 4.220 4.320 0.000 0.000 0.198 173 K C 1.869 178.480 176.600 0.019 0.000 1.042 173 K CA 1.455 57.755 56.287 0.022 0.000 0.958 173 K CB -0.169 32.346 32.500 0.026 0.000 0.766 173 K HN 0.464 nan 8.250 nan 0.000 0.474 174 T N -1.493 113.068 114.554 0.011 0.000 3.118 174 T HA -0.059 4.291 4.350 0.000 0.000 0.260 174 T C 0.589 175.298 174.700 0.013 0.000 1.139 174 T CA 0.160 62.267 62.100 0.011 0.000 1.085 174 T CB -0.020 68.852 68.868 0.005 0.000 0.934 174 T HN 0.118 nan 8.240 nan 0.000 0.518 175 Q N 1.719 121.529 119.800 0.017 0.000 2.349 175 Q HA 0.397 4.737 4.340 0.000 0.000 0.254 175 Q C -0.465 175.550 176.000 0.025 0.000 0.980 175 Q CA -0.636 55.178 55.803 0.020 0.000 0.924 175 Q CB 1.400 30.150 28.738 0.020 0.000 1.209 175 Q HN 0.274 nan 8.270 nan 0.000 0.445 176 K N 0.853 121.266 120.400 0.022 0.000 2.414 176 K HA 0.173 4.494 4.320 0.000 0.000 0.272 176 K C 0.945 177.561 176.600 0.025 0.000 0.993 176 K CA 1.325 57.626 56.287 0.022 0.000 0.964 176 K CB 0.186 32.697 32.500 0.018 0.000 0.925 176 K HN 0.737 nan 8.250 nan 0.000 0.487 177 G N 2.791 111.607 108.800 0.027 0.000 2.195 177 G HA2 -0.233 3.727 3.960 0.000 0.000 0.246 177 G HA3 -0.233 3.727 3.960 0.000 0.000 0.246 177 G C 0.070 174.991 174.900 0.035 0.000 0.984 177 G CA 0.366 45.482 45.100 0.028 0.000 0.633 177 G HN 0.769 nan 8.290 nan 0.000 0.525 178 I N -2.190 118.406 120.570 0.044 0.000 2.846 178 I HA 0.919 5.089 4.170 0.000 0.000 0.307 178 I C -0.760 175.392 176.117 0.058 0.000 1.053 178 I CA -1.794 59.540 61.300 0.057 0.000 1.050 178 I CB 2.103 40.152 38.000 0.082 0.000 1.239 178 I HN 0.063 nan 8.210 nan 0.000 0.439 179 L N 5.338 126.599 121.223 0.063 0.000 2.325 179 L HA 0.559 4.899 4.340 0.000 0.000 0.281 179 L C -0.955 175.958 176.870 0.072 0.000 1.004 179 L CA -0.492 54.389 54.840 0.068 0.000 0.823 179 L CB 1.448 43.550 42.059 0.072 0.000 1.236 179 L HN 0.452 nan 8.230 nan 0.000 0.415 180 I N 4.476 125.089 120.570 0.073 0.000 2.312 180 I HA 0.234 4.404 4.170 0.000 0.000 0.291 180 I C 0.162 176.310 176.117 0.052 0.000 1.031 180 I CA -0.049 61.289 61.300 0.065 0.000 1.293 180 I CB 0.909 38.961 38.000 0.086 0.000 1.403 180 I HN 0.581 nan 8.210 nan 0.000 0.484 181 T N 6.577 121.124 114.554 -0.011 0.000 2.733 181 T HA 0.204 4.554 4.350 0.000 0.000 0.294 181 T C -0.058 174.644 174.700 0.004 0.000 0.956 181 T CA -0.119 61.979 62.100 -0.004 0.000 0.987 181 T CB 0.103 68.954 68.868 -0.027 0.000 0.920 181 T HN 0.428 nan 8.240 nan 0.000 0.470 182 H N 3.384 122.426 119.070 -0.046 0.000 2.638 182 H HA 0.555 5.111 4.556 0.000 0.000 0.317 182 H C -0.399 174.919 175.328 -0.016 0.000 1.006 182 H CA -1.080 54.950 56.048 -0.030 0.000 1.222 182 H CB 0.612 30.371 29.762 -0.006 0.000 1.419 182 H HN 0.306 nan 8.280 nan 0.000 0.489 183 R N 3.238 123.714 120.500 -0.039 0.000 2.445 183 R HA 0.285 4.625 4.340 0.000 0.000 0.308 183 R C -1.228 174.988 176.300 -0.141 0.000 0.961 183 R CA -0.379 55.645 56.100 -0.127 0.000 0.862 183 R CB 1.420 31.701 30.300 -0.032 0.000 1.144 183 R HN 0.514 nan 8.270 nan 0.000 0.447 184 T N 5.686 120.120 114.554 -0.201 0.000 2.770 184 T HA 0.415 4.765 4.350 0.000 0.000 0.283 184 T C -0.376 174.312 174.700 -0.020 0.000 0.988 184 T CA -0.578 61.464 62.100 -0.096 0.000 0.957 184 T CB 0.544 69.323 68.868 -0.149 0.000 0.930 184 T HN 0.324 nan 8.240 nan 0.000 0.443 185 L N 5.546 126.796 121.223 0.045 0.000 2.264 185 L HA 0.386 4.726 4.340 0.000 0.000 0.289 185 L C -2.296 174.586 176.870 0.020 0.000 1.044 185 L CA -2.390 52.484 54.840 0.057 0.000 0.807 185 L CB 1.004 43.153 42.059 0.149 0.000 1.192 185 L HN 0.278 nan 8.230 nan 0.000 0.425 186 P HA 0.101 nan 4.420 nan 0.000 0.268 186 P C 0.805 178.107 177.300 0.003 0.000 1.204 186 P CA 0.417 63.517 63.100 -0.000 0.000 0.768 186 P CB 0.983 32.684 31.700 0.001 0.000 0.842 187 G N 1.896 110.690 108.800 -0.011 0.000 2.184 187 G HA2 -0.206 3.754 3.960 0.000 0.000 0.264 187 G HA3 -0.206 3.754 3.960 0.000 0.000 0.264 187 G C 0.370 175.256 174.900 -0.024 0.000 0.975 187 G CA 0.051 45.146 45.100 -0.009 0.000 0.642 187 G HN 0.850 nan 8.290 nan 0.000 0.536 188 A N 0.496 123.277 122.820 -0.064 0.000 2.320 188 A HA 0.659 4.979 4.320 0.000 0.000 0.287 188 A C 0.631 178.046 177.584 -0.281 0.000 1.181 188 A CA 0.400 52.336 52.037 -0.169 0.000 0.831 188 A CB 0.346 19.208 19.000 -0.230 0.000 1.102 188 A HN 1.011 nan 8.150 nan 0.000 0.513 189 N N 1.214 119.768 118.700 -0.244 0.000 2.443 189 N HA 0.072 4.812 4.740 0.000 0.000 0.294 189 N C 0.712 175.942 175.510 -0.465 0.000 1.289 189 N CA -0.037 52.881 53.050 -0.220 0.000 0.966 189 N CB -0.268 38.217 38.487 -0.004 0.000 1.122 189 N HN 0.632 nan 8.380 nan 0.000 0.569 190 H N -1.513 117.219 119.070 -0.564 0.000 2.489 190 H HA 0.029 4.585 4.556 0.000 0.000 0.295 190 H C 0.216 175.104 175.328 -0.734 0.000 1.082 190 H CA 1.660 57.214 56.048 -0.825 0.000 1.295 190 H CB -0.162 28.892 29.762 -1.179 0.000 1.380 190 H HN 0.496 nan 8.280 nan 0.000 0.548 191 F N -1.966 118.004 119.950 0.035 0.000 2.695 191 F HA 0.179 4.706 4.527 0.000 0.000 0.303 191 F C 0.105 176.074 175.800 0.281 0.000 1.091 191 F CA -0.309 57.834 58.000 0.237 0.000 1.300 191 F CB -0.314 38.801 39.000 0.190 0.000 1.071 191 F HN -0.091 nan 8.300 nan 0.000 0.578 192 F N 0.354 120.357 119.950 0.088 0.000 3.079 192 F HA -0.315 4.212 4.527 0.000 0.000 0.274 192 F C 0.274 176.127 175.800 0.088 0.000 0.940 192 F CA -0.014 58.012 58.000 0.044 0.000 0.932 192 F CB -2.476 36.503 39.000 -0.036 0.000 0.891 192 F HN 0.096 nan 8.300 nan 0.000 0.722 193 N N 0.704 119.537 118.700 0.221 0.000 2.411 193 N HA 0.319 5.059 4.740 0.000 0.000 0.261 193 N C 1.177 176.763 175.510 0.127 0.000 1.248 193 N CA 0.823 53.980 53.050 0.178 0.000 0.885 193 N CB 0.487 39.070 38.487 0.160 0.000 1.062 193 N HN 0.567 nan 8.380 nan 0.000 0.471 194 G N 1.634 110.501 108.800 0.111 0.000 2.168 194 G HA2 -0.302 3.658 3.960 0.000 0.000 0.263 194 G HA3 -0.302 3.658 3.960 0.000 0.000 0.263 194 G C 0.576 175.529 174.900 0.090 0.000 0.977 194 G CA 0.135 45.285 45.100 0.083 0.000 0.659 194 G HN 0.553 nan 8.290 nan 0.000 0.533 195 K N -0.329 120.149 120.400 0.130 0.000 2.533 195 K HA 0.396 4.716 4.320 0.000 0.000 0.202 195 K C 1.902 178.588 176.600 0.143 0.000 1.096 195 K CA 0.453 56.829 56.287 0.148 0.000 1.056 195 K CB 0.735 33.356 32.500 0.202 0.000 0.890 195 K HN 0.264 nan 8.250 nan 0.000 0.552 196 V N 1.401 121.379 119.914 0.107 0.000 2.343 196 V HA -0.243 3.877 4.120 0.000 0.000 0.247 196 V C 1.616 177.705 176.094 -0.009 0.000 1.051 196 V CA 1.974 64.290 62.300 0.027 0.000 1.036 196 V CB -0.227 31.617 31.823 0.036 0.000 0.654 196 V HN 0.232 nan 8.190 nan 0.000 0.451 197 D N -0.281 120.130 120.400 0.018 0.000 2.117 197 D HA -0.194 4.447 4.640 0.000 0.000 0.197 197 D C 2.159 178.458 176.300 -0.003 0.000 0.987 197 D CA 1.536 55.541 54.000 0.008 0.000 0.829 197 D CB -0.129 40.682 40.800 0.019 0.000 0.961 197 D HN 0.610 nan 8.370 nan 0.000 0.460 198 E N -0.105 120.103 120.200 0.014 0.000 2.051 198 E HA -0.139 4.211 4.350 0.000 0.000 0.192 198 E C 1.170 177.760 176.600 -0.017 0.000 0.991 198 E CA 0.041 56.449 56.400 0.014 0.000 0.799 198 E CB -0.029 29.698 29.700 0.045 0.000 0.748 198 E HN 0.048 nan 8.360 nan 0.000 0.449 202 E N 0.620 120.797 120.200 -0.038 0.000 2.072 202 E HA -0.053 4.297 4.350 0.000 0.000 0.191 202 E C 2.372 178.970 176.600 -0.004 0.000 0.985 202 E CA 1.256 57.647 56.400 -0.016 0.000 0.801 202 E CB -0.272 29.417 29.700 -0.019 0.000 0.750 202 E HN 0.454 nan 8.360 nan 0.000 0.452 203 C N 1.024 120.296 119.300 -0.048 0.000 2.440 203 C HA -0.081 4.379 4.460 0.000 0.000 0.278 203 C C 2.698 177.636 174.990 -0.087 0.000 1.295 203 C CA 0.641 59.633 59.018 -0.044 0.000 1.738 203 C CB -0.706 26.975 27.740 -0.098 0.000 1.987 203 C HN 0.534 nan 8.230 nan 0.000 0.492 204 E N 1.032 121.156 120.200 -0.126 0.000 2.051 204 E HA -0.258 4.092 4.350 0.000 0.000 0.192 204 E C 1.691 178.211 176.600 -0.132 0.000 0.991 204 E CA 1.603 57.898 56.400 -0.176 0.000 0.799 204 E CB -0.237 29.376 29.700 -0.145 0.000 0.748 204 E HN 0.504 nan 8.360 nan 0.000 0.449 205 D N -0.493 119.869 120.400 -0.064 0.000 2.104 205 D HA -0.223 4.418 4.640 0.000 0.000 0.194 205 D C 1.829 178.113 176.300 -0.027 0.000 0.994 205 D CA 1.152 55.128 54.000 -0.039 0.000 0.830 205 D CB -0.399 40.401 40.800 -0.001 0.000 0.959 205 D HN 0.285 nan 8.370 nan 0.000 0.452 206 Y N 0.418 120.669 120.300 -0.083 0.000 2.128 206 Y HA -0.156 4.394 4.550 0.000 0.000 0.284 206 Y C 2.114 177.976 175.900 -0.064 0.000 1.154 206 Y CA 1.467 59.539 58.100 -0.045 0.000 1.149 206 Y CB -0.690 37.759 38.460 -0.019 0.000 0.976 206 Y HN 0.078 nan 8.280 nan 0.000 0.505 207 L N 0.460 121.550 121.223 -0.223 0.000 2.056 207 L HA -0.166 4.174 4.340 0.000 0.000 0.207 207 L C 1.827 178.490 176.870 -0.346 0.000 1.078 207 L CA 2.096 56.674 54.840 -0.436 0.000 0.749 207 L CB -1.005 40.672 42.059 -0.637 0.000 0.901 207 L HN 0.169 nan 8.230 nan 0.000 0.433 208 D N -0.453 119.793 120.400 -0.257 0.000 2.117 208 D HA -0.167 4.473 4.640 0.000 0.000 0.197 208 D C 2.331 178.536 176.300 -0.160 0.000 0.987 208 D CA 1.227 55.116 54.000 -0.185 0.000 0.829 208 D CB -0.065 40.649 40.800 -0.144 0.000 0.961 208 D HN 0.359 nan 8.370 nan 0.000 0.460 209 R N 0.234 120.629 120.500 -0.175 0.000 2.075 209 R HA 0.018 4.358 4.340 0.000 0.000 0.232 209 R C 2.321 178.522 176.300 -0.166 0.000 1.126 209 R CA 0.668 56.679 56.100 -0.149 0.000 0.963 209 R CB 0.059 30.280 30.300 -0.132 0.000 0.858 209 R HN 0.059 nan 8.270 nan 0.000 0.435 210 R N 0.841 121.184 120.500 -0.262 0.000 2.081 210 R HA -0.072 4.268 4.340 0.000 0.000 0.235 210 R C 2.268 178.552 176.300 -0.026 0.000 1.131 210 R CA 1.137 57.152 56.100 -0.142 0.000 0.960 210 R CB -0.614 29.640 30.300 -0.077 0.000 0.856 210 R HN 0.286 nan 8.270 nan 0.000 0.436 211 L N 0.803 121.988 121.223 -0.063 0.000 2.275 211 L HA -0.131 4.209 4.340 0.000 0.000 0.215 211 L C 1.645 178.493 176.870 -0.036 0.000 1.119 211 L CA 0.794 55.615 54.840 -0.032 0.000 0.790 211 L CB -0.394 41.623 42.059 -0.071 0.000 0.919 211 L HN 0.126 nan 8.230 nan 0.000 0.443 212 N N 0.255 118.924 118.700 -0.052 0.000 2.398 212 N HA 0.010 4.750 4.740 0.000 0.000 0.188 212 N C 1.172 176.666 175.510 -0.027 0.000 1.122 212 N CA 0.790 53.814 53.050 -0.042 0.000 0.866 212 N CB 0.290 38.746 38.487 -0.051 0.000 0.970 212 N HN 0.261 nan 8.380 nan 0.000 0.462 213 G N -0.113 108.677 108.800 -0.017 0.000 2.143 213 G HA2 -0.277 3.683 3.960 0.000 0.000 0.248 213 G HA3 -0.277 3.683 3.960 0.000 0.000 0.248 213 G C -0.124 174.769 174.900 -0.011 0.000 0.991 213 G CA 0.391 45.488 45.100 -0.005 0.000 0.689 213 G HN 0.506 nan 8.290 nan 0.000 0.522 214 E N -0.957 119.226 120.200 -0.029 0.000 2.292 214 E HA 0.716 5.067 4.350 0.000 0.000 0.258 214 E C 1.339 177.922 176.600 -0.029 0.000 1.115 214 E CA -0.636 55.748 56.400 -0.026 0.000 0.929 214 E CB 0.585 30.263 29.700 -0.037 0.000 1.161 214 E HN 0.387 nan 8.360 nan 0.000 0.453 215 L N -1.113 120.109 121.223 -0.001 0.000 4.040 215 L HA -0.211 4.129 4.340 0.000 0.000 0.410 215 L C -0.464 176.434 176.870 0.046 0.000 1.187 215 L CA -0.065 54.795 54.840 0.033 0.000 0.956 215 L CB -2.126 39.953 42.059 0.033 0.000 2.022 215 L HN 0.299 nan 8.230 nan 0.000 0.897 216 V N -3.634 116.298 119.914 0.030 0.000 2.925 216 V HA 0.883 5.003 4.120 0.000 0.000 0.311 216 V C -1.993 174.118 176.094 0.028 0.000 1.104 216 V CA -1.532 60.788 62.300 0.033 0.000 0.954 216 V CB 1.800 33.638 31.823 0.025 0.000 1.022 216 V HN 0.015 nan 8.190 nan 0.000 0.427 217 P HA 0.323 nan 4.420 nan 0.000 0.274 217 P C -0.618 176.693 177.300 0.020 0.000 1.256 217 P CA -0.175 62.940 63.100 0.025 0.000 0.795 217 P CB 0.506 32.222 31.700 0.027 0.000 1.038 218 E N 1.295 121.505 120.200 0.017 0.000 2.344 218 E HA 0.212 4.562 4.350 0.000 0.000 0.270 218 E C -1.496 175.112 176.600 0.014 0.000 1.021 218 E CA -0.935 55.473 56.400 0.013 0.000 0.887 218 E CB -0.504 29.203 29.700 0.011 0.000 0.997 218 E HN 0.426 nan 8.360 nan 0.000 0.429 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.107 63.100 0.012 0.000 0.800 219 P CB 0.000 31.707 31.700 0.012 0.000 0.726