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 1yo0_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHWGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GAAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTHPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.266 175.328 -0.104 0.000 0.993 3 H CA 0.000 55.990 56.048 -0.096 0.000 1.023 3 H CB 0.000 29.730 29.762 -0.054 0.000 1.292 4 H N 1.038 120.081 119.070 -0.045 0.000 2.546 4 H HA 0.063 4.624 4.556 0.009 0.000 0.365 4 H C 0.086 175.437 175.328 0.038 0.000 1.220 4 H CA 0.230 56.260 56.048 -0.029 0.000 1.386 4 H CB 0.238 29.923 29.762 -0.128 0.000 1.510 4 H HN 0.525 nan 8.280 nan 0.000 0.591 5 W N 1.454 122.890 121.300 0.227 0.000 2.187 5 W HA 0.370 5.054 4.660 0.040 0.000 0.348 5 W C -0.429 176.097 176.519 0.011 0.000 1.282 5 W CA -0.049 57.365 57.345 0.116 0.000 1.271 5 W CB -0.291 29.091 29.460 -0.130 0.000 1.170 5 W HN 0.622 nan 8.180 nan 0.000 0.583 6 G N 1.592 110.544 108.800 0.253 0.000 2.588 6 G HA2 0.392 4.354 3.960 0.004 0.000 0.281 6 G HA3 0.392 4.354 3.960 0.004 0.000 0.281 6 G C -1.853 172.988 174.900 -0.098 0.000 1.223 6 G CA -0.728 44.275 45.100 -0.162 0.000 0.871 6 G HN 0.456 nan 8.290 nan 0.000 0.492 7 Y N 0.736 120.975 120.300 -0.101 0.000 2.641 7 Y HA 0.449 4.994 4.550 -0.009 0.000 0.248 7 Y C 1.558 177.375 175.900 -0.138 0.000 1.170 7 Y CA -0.172 57.883 58.100 -0.073 0.000 1.201 7 Y CB 0.977 39.387 38.460 -0.084 0.000 1.232 7 Y HN 0.679 nan 8.280 nan 0.000 0.537 8 G N 0.082 108.860 108.800 -0.037 0.000 2.563 8 G HA2 0.114 4.077 3.960 0.004 0.000 0.283 8 G HA3 0.114 4.077 3.960 0.004 0.000 0.283 8 G C 0.905 175.805 174.900 0.001 0.000 1.309 8 G CA -0.265 44.829 45.100 -0.010 0.000 1.022 8 G HN 0.103 nan 8.290 nan 0.000 0.501 9 K N -1.078 119.329 120.400 0.012 0.000 2.097 9 K HA -0.063 4.259 4.320 0.004 0.000 0.205 9 K C 1.783 178.276 176.600 -0.178 0.000 1.050 9 K CA 1.587 57.833 56.287 -0.068 0.000 0.938 9 K CB -0.293 32.162 32.500 -0.074 0.000 0.718 9 K HN 0.572 nan 8.250 nan 0.000 0.442 10 H N -0.954 118.074 119.070 -0.070 0.000 2.549 10 H HA 0.227 4.784 4.556 0.002 0.000 0.279 10 H C -0.127 174.894 175.328 -0.511 0.000 1.018 10 H CA 0.438 56.319 56.048 -0.278 0.000 1.175 10 H CB 0.270 29.924 29.762 -0.179 0.000 1.485 10 H HN 0.374 nan 8.280 nan 0.000 0.543 11 N N -1.045 117.570 118.700 -0.141 0.000 2.110 11 N HA 0.076 4.818 4.740 0.004 0.000 0.230 11 N C 0.694 176.324 175.510 0.200 0.000 1.353 11 N CA 0.212 53.264 53.050 0.004 0.000 0.807 11 N CB -0.154 38.372 38.487 0.065 0.000 1.244 11 N HN 0.146 nan 8.380 nan 0.000 0.504 12 G N 1.549 110.411 108.800 0.103 0.000 2.611 12 G HA2 0.294 4.257 3.960 0.004 0.000 0.273 12 G HA3 0.294 4.257 3.960 0.004 0.000 0.273 12 G C -1.437 173.110 174.900 -0.588 0.000 1.305 12 G CA -0.940 44.103 45.100 -0.094 0.000 1.010 12 G HN -0.078 nan 8.290 nan 0.000 0.509 13 P HA -0.157 nan 4.420 nan 0.000 0.218 13 P C 1.603 178.446 177.300 -0.761 0.000 1.154 13 P CA 1.317 63.409 63.100 -1.679 0.000 0.872 13 P CB 0.203 31.275 31.700 -1.048 0.000 0.790 14 E N -1.922 118.024 120.200 -0.424 0.000 2.409 14 E HA -0.166 4.187 4.350 0.004 0.000 0.198 14 E C 1.609 178.104 176.600 -0.176 0.000 1.024 14 E CA 0.993 57.237 56.400 -0.261 0.000 0.861 14 E CB -0.628 28.895 29.700 -0.295 0.000 0.788 14 E HN 0.559 nan 8.360 nan 0.000 0.521 15 H N -2.088 116.954 119.070 -0.047 0.000 2.654 15 H HA 0.013 4.572 4.556 0.005 0.000 0.264 15 H C 1.362 176.782 175.328 0.153 0.000 0.954 15 H CA -0.023 56.058 56.048 0.054 0.000 1.199 15 H CB 0.121 29.922 29.762 0.065 0.000 1.446 15 H HN 0.205 nan 8.280 nan 0.000 0.516 16 W N 2.037 123.444 121.300 0.178 0.000 2.331 16 W HA -0.183 4.479 4.660 0.003 0.000 0.291 16 W C 2.430 179.047 176.519 0.163 0.000 1.214 16 W CA 1.529 58.984 57.345 0.183 0.000 1.228 16 W CB -1.315 28.208 29.460 0.104 0.000 1.135 16 W HN 0.586 nan 8.180 nan 0.000 0.537 17 H N -0.816 118.446 119.070 0.320 0.000 2.489 17 H HA -0.042 4.517 4.556 0.004 0.000 0.295 17 H C 1.835 177.245 175.328 0.136 0.000 1.082 17 H CA 1.882 58.049 56.048 0.199 0.000 1.295 17 H CB -0.648 29.180 29.762 0.111 0.000 1.380 17 H HN 0.043 nan 8.280 nan 0.000 0.548 18 K N 0.103 120.209 120.400 -0.489 0.000 2.057 18 K HA -0.098 4.224 4.320 0.004 0.000 0.206 18 K C 1.250 177.752 176.600 -0.164 0.000 1.050 18 K CA 1.480 57.580 56.287 -0.312 0.000 0.935 18 K CB 0.163 32.493 32.500 -0.283 0.000 0.715 18 K HN 0.442 nan 8.250 nan 0.000 0.439 19 D N -0.826 119.476 120.400 -0.164 0.000 2.327 19 D HA 0.026 4.668 4.640 0.004 0.000 0.205 19 D C -0.330 175.518 176.300 -0.754 0.000 0.989 19 D CA 0.711 54.450 54.000 -0.436 0.000 0.873 19 D CB 0.479 40.977 40.800 -0.503 0.000 0.955 19 D HN 0.037 nan 8.370 nan 0.000 0.515 20 F N 0.009 119.962 119.950 0.005 0.000 2.686 20 F HA 0.297 4.825 4.527 0.001 0.000 0.365 20 F C -1.904 173.924 175.800 0.047 0.000 1.196 20 F CA -1.956 56.041 58.000 -0.005 0.000 1.198 20 F CB 1.910 40.867 39.000 -0.072 0.000 1.454 20 F HN -0.261 nan 8.300 nan 0.000 0.539 21 P HA -0.215 nan 4.420 nan 0.000 0.218 21 P C 2.018 179.401 177.300 0.139 0.000 1.146 21 P CA 1.324 64.504 63.100 0.135 0.000 0.820 21 P CB 0.358 32.103 31.700 0.074 0.000 0.778 22 I N -1.224 119.428 120.570 0.137 0.000 2.850 22 I HA -0.199 3.973 4.170 0.004 0.000 0.266 22 I C 1.741 177.927 176.117 0.115 0.000 1.257 22 I CA 0.574 61.936 61.300 0.104 0.000 1.465 22 I CB -0.170 37.878 38.000 0.080 0.000 1.091 22 I HN -0.098 nan 8.210 nan 0.000 0.467 23 A N 0.442 123.363 122.820 0.168 0.000 2.076 23 A HA -0.194 4.128 4.320 0.004 0.000 0.220 23 A C 1.971 179.630 177.584 0.126 0.000 1.160 23 A CA 1.358 53.504 52.037 0.182 0.000 0.653 23 A CB -0.325 18.851 19.000 0.294 0.000 0.801 23 A HN 0.483 nan 8.150 nan 0.000 0.455 24 K N -0.094 120.367 120.400 0.101 0.000 2.498 24 K HA 0.229 4.552 4.320 0.004 0.000 0.207 24 K C 0.953 177.580 176.600 0.046 0.000 1.033 24 K CA 0.077 56.394 56.287 0.050 0.000 1.138 24 K CB 0.547 33.060 32.500 0.022 0.000 0.860 24 K HN 0.387 nan 8.250 nan 0.000 0.490 25 G N 1.036 109.872 108.800 0.060 0.000 2.647 25 G HA2 -0.070 3.892 3.960 0.004 0.000 0.271 25 G HA3 -0.070 3.892 3.960 0.004 0.000 0.271 25 G C 0.578 175.507 174.900 0.048 0.000 1.300 25 G CA -0.304 44.828 45.100 0.053 0.000 0.997 25 G HN 0.107 nan 8.290 nan 0.000 0.533 26 E N -0.525 119.705 120.200 0.049 0.000 2.385 26 E HA -0.025 4.327 4.350 0.004 0.000 0.194 26 E C 1.376 178.018 176.600 0.070 0.000 1.013 26 E CA 0.404 56.834 56.400 0.050 0.000 0.866 26 E CB 0.267 29.993 29.700 0.044 0.000 0.832 26 E HN 0.654 nan 8.360 nan 0.000 0.500 27 R N 0.695 121.248 120.500 0.087 0.000 2.782 27 R HA 0.279 4.621 4.340 0.004 0.000 0.293 27 R C -0.087 176.305 176.300 0.154 0.000 1.333 27 R CA -0.406 55.772 56.100 0.131 0.000 1.479 27 R CB 0.405 30.784 30.300 0.132 0.000 1.306 27 R HN -0.228 nan 8.270 nan 0.000 0.654 28 Q N 0.859 120.737 119.800 0.129 0.000 2.260 28 Q HA 0.406 4.748 4.340 0.004 0.000 0.242 28 Q C -0.436 175.655 176.000 0.150 0.000 0.932 28 Q CA -0.149 55.731 55.803 0.128 0.000 0.891 28 Q CB 2.116 30.908 28.738 0.090 0.000 1.222 28 Q HN 0.362 nan 8.270 nan 0.000 0.453 29 S N 1.717 117.501 115.700 0.140 0.000 2.599 29 S HA 0.665 5.137 4.470 0.004 0.000 0.294 29 S C -2.382 172.201 174.600 -0.028 0.000 1.094 29 S CA -1.110 57.121 58.200 0.052 0.000 0.931 29 S CB 2.151 65.397 63.200 0.077 0.000 1.093 29 S HN 0.451 nan 8.310 nan 0.000 0.488 30 P HA 0.529 nan 4.420 nan 0.000 0.282 30 P C -1.009 176.101 177.300 -0.317 0.000 1.287 30 P CA -0.437 62.331 63.100 -0.553 0.000 0.792 30 P CB 0.659 31.870 31.700 -0.815 0.000 1.163 31 V N -4.229 115.471 119.914 -0.357 0.000 3.130 31 V HA 0.562 4.684 4.120 0.004 0.000 0.310 31 V C -0.954 175.038 176.094 -0.171 0.000 1.158 31 V CA -1.095 61.061 62.300 -0.240 0.000 1.029 31 V CB 1.516 33.121 31.823 -0.362 0.000 1.057 31 V HN 0.443 nan 8.190 nan 0.000 0.436 32 D N 0.911 121.218 120.400 -0.154 0.000 2.277 32 D HA 0.455 5.097 4.640 0.004 0.000 0.249 32 D C -0.346 175.839 176.300 -0.191 0.000 1.134 32 D CA -0.210 53.711 54.000 -0.131 0.000 0.863 32 D CB 0.971 41.705 40.800 -0.111 0.000 1.143 32 D HN 0.655 nan 8.370 nan 0.000 0.458 33 I N 3.597 124.032 120.570 -0.226 0.000 2.291 33 I HA 0.106 4.278 4.170 0.004 0.000 0.292 33 I C 0.171 176.069 176.117 -0.364 0.000 1.064 33 I CA -0.446 60.623 61.300 -0.384 0.000 1.269 33 I CB 0.815 38.428 38.000 -0.643 0.000 1.418 33 I HN 0.371 nan 8.210 nan 0.000 0.485 34 D N 5.670 125.906 120.400 -0.273 0.000 2.365 34 D HA 0.018 4.660 4.640 0.004 0.000 0.237 34 D C 1.457 177.616 176.300 -0.235 0.000 1.190 34 D CA -0.143 53.744 54.000 -0.188 0.000 0.867 34 D CB 1.252 41.996 40.800 -0.093 0.000 1.050 34 D HN 0.658 nan 8.370 nan 0.000 0.491 35 T N 1.260 115.630 114.554 -0.307 0.000 2.977 35 T HA -0.173 4.179 4.350 0.004 0.000 0.271 35 T C 1.316 175.861 174.700 -0.258 0.000 1.105 35 T CA 1.033 62.973 62.100 -0.265 0.000 1.116 35 T CB -0.189 68.554 68.868 -0.208 0.000 0.878 35 T HN 0.470 nan 8.240 nan 0.000 0.509 36 H N 0.384 119.459 119.070 0.009 0.000 2.562 36 H HA 0.208 4.766 4.556 0.004 0.000 0.267 36 H C 1.812 177.141 175.328 0.001 0.000 0.959 36 H CA 1.219 57.275 56.048 0.013 0.000 1.204 36 H CB 0.077 29.843 29.762 0.006 0.000 1.430 36 H HN 0.447 nan 8.280 nan 0.000 0.545 37 T N 0.269 114.862 114.554 0.066 0.000 3.037 37 T HA 0.258 4.610 4.350 0.004 0.000 0.251 37 T C 1.160 175.868 174.700 0.013 0.000 1.079 37 T CA 0.186 62.305 62.100 0.033 0.000 1.067 37 T CB 0.127 68.998 68.868 0.006 0.000 0.948 37 T HN 0.301 nan 8.240 nan 0.000 0.496 38 A N 2.145 124.963 122.820 -0.003 0.000 2.511 38 A HA 0.395 4.717 4.320 0.004 0.000 0.242 38 A C 0.467 178.079 177.584 0.048 0.000 1.069 38 A CA -0.003 52.048 52.037 0.024 0.000 0.763 38 A CB 0.209 19.243 19.000 0.055 0.000 1.001 38 A HN -0.012 nan 8.150 nan 0.000 0.498 39 K N 2.156 122.586 120.400 0.051 0.000 2.240 39 K HA 0.208 4.530 4.320 0.004 0.000 0.271 39 K C -1.136 175.484 176.600 0.033 0.000 1.018 39 K CA -0.537 55.777 56.287 0.044 0.000 0.874 39 K CB 0.636 33.153 32.500 0.028 0.000 1.098 39 K HN 0.635 nan 8.250 nan 0.000 0.458 40 Y N 3.615 123.869 120.300 -0.078 0.000 2.569 40 Y HA 0.025 4.577 4.550 0.004 0.000 0.332 40 Y C -0.097 175.762 175.900 -0.070 0.000 1.120 40 Y CA 0.040 58.066 58.100 -0.122 0.000 1.416 40 Y CB 0.403 38.785 38.460 -0.130 0.000 1.210 40 Y HN 0.466 nan 8.280 nan 0.000 0.528 41 D N 9.545 129.542 120.400 -0.672 0.000 2.460 41 D HA 0.198 4.840 4.640 0.004 0.000 0.232 41 D C -1.975 173.850 176.300 -0.791 0.000 1.079 41 D CA -2.078 51.589 54.000 -0.554 0.000 0.864 41 D CB 1.779 42.431 40.800 -0.247 0.000 1.048 41 D HN 0.421 nan 8.370 nan 0.000 0.523 42 P HA -0.112 nan 4.420 nan 0.000 0.225 42 P C 0.939 178.117 177.300 -0.203 0.000 1.148 42 P CA 0.560 63.385 63.100 -0.458 0.000 0.779 42 P CB 0.213 31.813 31.700 -0.167 0.000 0.780 43 S N -1.425 114.170 115.700 -0.175 0.000 2.593 43 S HA 0.111 4.583 4.470 0.004 0.000 0.217 43 S C 0.831 175.393 174.600 -0.063 0.000 0.966 43 S CA -0.366 57.782 58.200 -0.086 0.000 0.914 43 S CB -0.912 62.251 63.200 -0.061 0.000 0.776 43 S HN 0.050 nan 8.310 nan 0.000 0.523 44 L N 2.332 123.501 121.223 -0.090 0.000 2.319 44 L HA 0.350 4.692 4.340 0.004 0.000 0.280 44 L C 0.282 177.164 176.870 0.021 0.000 1.099 44 L CA -0.381 54.450 54.840 -0.014 0.000 0.828 44 L CB 0.850 42.895 42.059 -0.024 0.000 1.150 44 L HN 0.112 nan 8.230 nan 0.000 0.442 45 K N 4.131 124.565 120.400 0.057 0.000 2.118 45 K HA 0.364 4.687 4.320 0.004 0.000 0.264 45 K C -2.306 174.359 176.600 0.107 0.000 1.000 45 K CA -1.676 54.643 56.287 0.053 0.000 0.929 45 K CB 0.459 32.973 32.500 0.024 0.000 1.021 45 K HN 0.263 nan 8.250 nan 0.000 0.463 46 P HA 0.004 nan 4.420 nan 0.000 0.269 46 P C -0.551 176.783 177.300 0.056 0.000 1.215 46 P CA -0.048 63.114 63.100 0.102 0.000 0.780 46 P CB 0.457 32.182 31.700 0.042 0.000 0.898 47 L N 1.226 122.476 121.223 0.046 0.000 2.439 47 L HA 0.213 4.555 4.340 0.004 0.000 0.269 47 L C 0.851 177.651 176.870 -0.118 0.000 1.179 47 L CA 0.369 55.140 54.840 -0.115 0.000 0.828 47 L CB 0.486 42.421 42.059 -0.207 0.000 1.106 47 L HN 0.359 nan 8.230 nan 0.000 0.467 48 S N 2.398 118.003 115.700 -0.158 0.000 2.669 48 S HA 0.489 4.961 4.470 0.004 0.000 0.315 48 S C -0.764 173.705 174.600 -0.218 0.000 1.106 48 S CA -0.646 57.464 58.200 -0.150 0.000 1.107 48 S CB 0.796 63.930 63.200 -0.110 0.000 0.990 48 S HN 0.274 nan 8.310 nan 0.000 0.471 49 V N 5.046 124.799 119.914 -0.269 0.000 2.347 49 V HA 0.474 4.596 4.120 0.004 0.000 0.280 49 V C -0.115 175.752 176.094 -0.378 0.000 1.021 49 V CA -0.560 61.472 62.300 -0.446 0.000 0.847 49 V CB 1.459 32.925 31.823 -0.596 0.000 0.990 49 V HN 0.869 nan 8.190 nan 0.000 0.444 50 S N 5.130 120.657 115.700 -0.287 0.000 2.426 50 S HA 0.441 4.913 4.470 0.004 0.000 0.236 50 S C -0.312 174.342 174.600 0.091 0.000 1.368 50 S CA -0.380 57.761 58.200 -0.098 0.000 1.154 50 S CB 0.131 63.307 63.200 -0.040 0.000 1.037 50 S HN 0.655 nan 8.310 nan 0.000 0.481 51 Y N 1.585 121.867 120.300 -0.029 0.000 2.555 51 Y HA 0.126 4.680 4.550 0.006 0.000 0.259 51 Y C 1.733 177.627 175.900 -0.009 0.000 1.179 51 Y CA -1.513 56.572 58.100 -0.025 0.000 1.230 51 Y CB -0.300 38.140 38.460 -0.033 0.000 1.146 51 Y HN 0.573 nan 8.280 nan 0.000 0.526 52 D N -0.745 119.733 120.400 0.130 0.000 2.309 52 D HA -0.158 4.484 4.640 0.004 0.000 0.212 52 D C 0.844 177.183 176.300 0.066 0.000 0.968 52 D CA 0.952 54.997 54.000 0.074 0.000 0.882 52 D CB 0.158 40.981 40.800 0.039 0.000 0.918 52 D HN 0.293 nan 8.370 nan 0.000 0.503 53 Q N -0.001 119.846 119.800 0.078 0.000 2.159 53 Q HA 0.327 4.669 4.340 0.004 0.000 0.217 53 Q C 0.240 176.290 176.000 0.084 0.000 0.818 53 Q CA -0.244 55.598 55.803 0.066 0.000 1.008 53 Q CB 1.263 30.032 28.738 0.052 0.000 1.148 53 Q HN 0.288 nan 8.270 nan 0.000 0.491 54 A N 1.300 124.180 122.820 0.100 0.000 2.565 54 A HA 0.212 4.535 4.320 0.004 0.000 0.237 54 A C 0.067 177.776 177.584 0.209 0.000 1.053 54 A CA 0.708 52.830 52.037 0.142 0.000 0.755 54 A CB 0.185 19.238 19.000 0.089 0.000 0.980 54 A HN 0.074 nan 8.150 nan 0.000 0.506 55 T N 2.586 117.308 114.554 0.281 0.000 2.934 55 T HA 0.431 4.783 4.350 0.004 0.000 0.328 55 T C 0.151 174.932 174.700 0.136 0.000 1.068 55 T CA -0.061 62.145 62.100 0.177 0.000 1.018 55 T CB 0.496 69.428 68.868 0.108 0.000 1.009 55 T HN 0.937 nan 8.240 nan 0.000 0.471 56 S N 3.174 118.836 115.700 -0.064 0.000 2.580 56 S HA 0.510 4.982 4.470 0.004 0.000 0.274 56 S C 0.870 175.332 174.600 -0.231 0.000 1.329 56 S CA -0.786 57.108 58.200 -0.511 0.000 1.036 56 S CB 0.906 63.795 63.200 -0.518 0.000 0.919 56 S HN 0.581 nan 8.310 nan 0.000 0.515 57 L N 0.547 121.635 121.223 -0.225 0.000 2.586 57 L HA 0.492 4.834 4.340 0.004 0.000 0.204 57 L C 1.192 178.034 176.870 -0.046 0.000 1.053 57 L CA -0.027 54.757 54.840 -0.093 0.000 0.856 57 L CB 0.134 42.158 42.059 -0.059 0.000 1.192 57 L HN 0.737 nan 8.230 nan 0.000 0.484 58 R N -0.098 120.365 120.500 -0.062 0.000 2.716 58 R HA 0.526 4.868 4.340 0.004 0.000 0.271 58 R C -2.087 174.157 176.300 -0.093 0.000 1.028 58 R CA -0.600 55.487 56.100 -0.022 0.000 0.883 58 R CB 2.700 32.975 30.300 -0.042 0.000 1.250 58 R HN -0.004 nan 8.270 nan 0.000 0.465 59 I N 3.404 123.892 120.570 -0.137 0.000 2.509 59 I HA 0.518 4.690 4.170 0.004 0.000 0.293 59 I C -1.716 174.304 176.117 -0.162 0.000 1.020 59 I CA -1.076 60.062 61.300 -0.268 0.000 1.088 59 I CB 1.764 39.410 38.000 -0.589 0.000 1.267 59 I HN 0.612 nan 8.210 nan 0.000 0.430 60 L N 7.555 128.715 121.223 -0.106 0.000 2.434 60 L HA 0.554 4.896 4.340 0.004 0.000 0.260 60 L C -1.624 175.245 176.870 -0.002 0.000 0.983 60 L CA -0.369 54.434 54.840 -0.060 0.000 0.820 60 L CB 1.968 43.994 42.059 -0.056 0.000 1.361 60 L HN 0.603 nan 8.230 nan 0.000 0.410 61 N N 2.226 120.925 118.700 -0.003 0.000 2.485 61 N HA 0.216 4.958 4.740 0.004 0.000 0.243 61 N C -0.393 175.127 175.510 0.016 0.000 0.987 61 N CA -0.238 52.835 53.050 0.038 0.000 0.940 61 N CB 0.720 39.219 38.487 0.019 0.000 1.122 61 N HN 0.814 nan 8.380 nan 0.000 0.509 62 N N 2.881 121.590 118.700 0.014 0.000 2.268 62 N HA 0.164 4.906 4.740 0.004 0.000 0.204 62 N C 1.054 176.550 175.510 -0.023 0.000 1.124 62 N CA 0.302 53.341 53.050 -0.019 0.000 0.838 62 N CB 0.171 38.632 38.487 -0.042 0.000 0.994 62 N HN 0.629 nan 8.380 nan 0.000 0.489 63 G N -1.481 107.339 108.800 0.034 0.000 2.199 63 G HA2 -0.272 3.690 3.960 0.004 0.000 0.254 63 G HA3 -0.272 3.690 3.960 0.004 0.000 0.254 63 G C 0.804 175.812 174.900 0.179 0.000 0.982 63 G CA 0.319 45.465 45.100 0.077 0.000 0.632 63 G HN 0.858 nan 8.290 nan 0.000 0.529 64 A N -1.154 121.741 122.820 0.124 0.000 2.226 64 A HA 0.963 5.285 4.320 0.004 0.000 0.207 64 A C 1.058 178.745 177.584 0.172 0.000 1.293 64 A CA 2.055 54.245 52.037 0.255 0.000 0.968 64 A CB 0.292 19.397 19.000 0.174 0.000 1.044 64 A HN 2.378 nan 8.150 nan 0.000 0.493 65 A N -1.178 121.682 122.820 0.067 0.000 2.428 65 A HA 0.572 4.895 4.320 0.004 0.000 0.304 65 A C -1.543 176.126 177.584 0.141 0.000 1.085 65 A CA -0.215 51.848 52.037 0.044 0.000 0.605 65 A CB -0.353 18.566 19.000 -0.135 0.000 1.393 65 A HN 1.214 nan 8.150 nan 0.000 0.541 66 F N 0.234 120.251 119.950 0.112 0.000 2.482 66 F HA 0.842 5.359 4.527 -0.018 0.000 0.331 66 F C -0.585 175.207 175.800 -0.014 0.000 1.115 66 F CA -1.121 56.872 58.000 -0.011 0.000 0.955 66 F CB 1.339 40.278 39.000 -0.102 0.000 1.136 66 F HN 0.299 nan 8.300 nan 0.000 0.452 67 N N 2.195 120.909 118.700 0.024 0.000 2.362 67 N HA 0.505 5.248 4.740 0.004 0.000 0.298 67 N C -1.303 174.096 175.510 -0.185 0.000 1.048 67 N CA -0.693 52.304 53.050 -0.089 0.000 0.858 67 N CB 2.451 40.887 38.487 -0.085 0.000 1.218 67 N HN 0.542 nan 8.380 nan 0.000 0.488 68 V N 2.038 121.694 119.914 -0.429 0.000 2.350 68 V HA 0.253 4.375 4.120 0.004 0.000 0.276 68 V C 0.193 176.050 176.094 -0.395 0.000 1.028 68 V CA -0.592 61.357 62.300 -0.585 0.000 0.860 68 V CB 0.798 31.913 31.823 -1.181 0.000 0.990 68 V HN 0.535 nan 8.190 nan 0.000 0.453 69 E N 4.098 124.124 120.200 -0.289 0.000 2.231 69 E HA 0.604 4.956 4.350 0.004 0.000 0.277 69 E C -1.339 175.104 176.600 -0.261 0.000 0.999 69 E CA -0.353 55.963 56.400 -0.139 0.000 0.827 69 E CB 1.777 31.422 29.700 -0.091 0.000 1.101 69 E HN 0.485 nan 8.360 nan 0.000 0.393 70 F N 0.470 120.407 119.950 -0.021 0.000 2.598 70 F HA 0.178 4.708 4.527 0.005 0.000 0.327 70 F C 0.239 176.057 175.800 0.031 0.000 1.057 70 F CA -1.122 56.886 58.000 0.013 0.000 0.957 70 F CB 1.183 40.185 39.000 0.002 0.000 1.278 70 F HN 0.299 nan 8.300 nan 0.000 0.484 71 D N 1.320 121.855 120.400 0.225 0.000 2.338 71 D HA 0.097 4.739 4.640 0.004 0.000 0.255 71 D C -0.215 176.193 176.300 0.180 0.000 1.237 71 D CA -0.184 53.911 54.000 0.158 0.000 0.883 71 D CB 0.349 41.217 40.800 0.113 0.000 1.087 71 D HN 0.508 nan 8.370 nan 0.000 0.485 72 D N 1.256 121.780 120.400 0.206 0.000 2.643 72 D HA -0.026 4.616 4.640 0.004 0.000 0.244 72 D C 0.601 177.062 176.300 0.267 0.000 1.257 72 D CA -0.270 53.875 54.000 0.241 0.000 0.831 72 D CB -0.335 40.718 40.800 0.421 0.000 1.043 72 D HN 0.190 nan 8.370 nan 0.000 0.488 73 S N -1.210 114.598 115.700 0.181 0.000 2.593 73 S HA 0.106 4.578 4.470 0.004 0.000 0.217 73 S C 0.630 175.300 174.600 0.116 0.000 0.966 73 S CA -0.120 58.177 58.200 0.161 0.000 0.914 73 S CB 0.075 63.344 63.200 0.115 0.000 0.776 73 S HN 0.287 nan 8.310 nan 0.000 0.523 74 Q N -0.077 119.774 119.800 0.085 0.000 2.590 74 Q HA 0.324 4.666 4.340 0.004 0.000 0.295 74 Q C -1.891 174.114 176.000 0.009 0.000 0.973 74 Q CA -0.916 54.913 55.803 0.044 0.000 0.768 74 Q CB 1.035 29.798 28.738 0.042 0.000 1.479 74 Q HN 0.048 nan 8.270 nan 0.000 0.419 75 D N 1.693 122.084 120.400 -0.014 0.000 2.600 75 D HA 0.069 4.712 4.640 0.004 0.000 0.226 75 D C 0.212 176.511 176.300 -0.001 0.000 1.119 75 D CA 0.432 54.411 54.000 -0.035 0.000 1.051 75 D CB 0.429 41.202 40.800 -0.046 0.000 1.106 75 D HN 0.305 nan 8.370 nan 0.000 0.491 76 K N 0.265 120.675 120.400 0.017 0.000 2.099 76 K HA 0.148 4.470 4.320 0.004 0.000 0.203 76 K C 0.770 177.406 176.600 0.059 0.000 1.047 76 K CA 0.448 56.760 56.287 0.042 0.000 0.963 76 K CB 0.550 33.087 32.500 0.061 0.000 0.759 76 K HN 0.116 nan 8.250 nan 0.000 0.451 77 A N 1.938 124.787 122.820 0.048 0.000 2.323 77 A HA 0.483 4.806 4.320 0.004 0.000 0.305 77 A C -0.484 177.193 177.584 0.155 0.000 1.275 77 A CA -0.679 51.424 52.037 0.111 0.000 0.804 77 A CB 0.672 19.596 19.000 -0.126 0.000 1.152 77 A HN 0.043 nan 8.150 nan 0.000 0.487 78 V N 0.487 120.520 119.914 0.199 0.000 3.102 78 V HA 0.931 5.053 4.120 0.004 0.000 0.312 78 V C -1.052 175.081 176.094 0.066 0.000 1.135 78 V CA -1.040 61.338 62.300 0.130 0.000 1.022 78 V CB 1.761 33.592 31.823 0.013 0.000 1.056 78 V HN 1.001 nan 8.190 nan 0.000 0.436 79 L N 2.541 123.750 121.223 -0.024 0.000 2.386 79 L HA 0.913 5.255 4.340 0.004 0.000 0.271 79 L C -0.454 176.326 176.870 -0.150 0.000 0.993 79 L CA -0.039 54.669 54.840 -0.219 0.000 0.819 79 L CB 1.655 43.372 42.059 -0.569 0.000 1.294 79 L HN 1.128 nan 8.230 nan 0.000 0.414 80 K N 2.941 123.242 120.400 -0.165 0.000 2.507 80 K HA 0.965 5.288 4.320 0.004 0.000 0.284 80 K C -0.124 176.394 176.600 -0.137 0.000 1.038 80 K CA -0.592 55.632 56.287 -0.106 0.000 0.903 80 K CB 0.878 33.347 32.500 -0.051 0.000 1.531 80 K HN 1.079 nan 8.250 nan 0.000 0.430 81 G N -0.614 108.130 108.800 -0.092 0.000 2.584 81 G HA2 0.194 4.156 3.960 0.004 0.000 0.229 81 G HA3 0.194 4.156 3.960 0.004 0.000 0.229 81 G C 0.584 175.420 174.900 -0.107 0.000 1.320 81 G CA 0.284 45.336 45.100 -0.080 0.000 0.891 81 G HN 1.879 nan 8.290 nan 0.000 0.573 82 G N -0.829 107.935 108.800 -0.059 0.000 2.574 82 G HA2 -0.017 3.945 3.960 0.004 0.000 0.286 82 G HA3 -0.017 3.945 3.960 0.004 0.000 0.286 82 G C -0.455 174.443 174.900 -0.003 0.000 1.212 82 G CA 1.564 46.645 45.100 -0.033 0.000 0.979 82 G HN 1.600 nan 8.290 nan 0.000 0.557 83 P HA 0.269 nan 4.420 nan 0.000 0.255 83 P C 0.668 177.937 177.300 -0.052 0.000 1.248 83 P CA 0.126 63.221 63.100 -0.009 0.000 0.807 83 P CB 0.011 31.726 31.700 0.024 0.000 1.150 84 L N 0.511 121.670 121.223 -0.107 0.000 2.395 84 L HA 0.336 4.679 4.340 0.004 0.000 0.269 84 L C 0.386 177.270 176.870 0.023 0.000 1.133 84 L CA -0.105 54.685 54.840 -0.083 0.000 0.812 84 L CB 0.381 42.305 42.059 -0.224 0.000 1.125 84 L HN -0.227 nan 8.230 nan 0.000 0.452 85 D N 2.545 123.010 120.400 0.108 0.000 2.453 85 D HA 0.535 5.178 4.640 0.004 0.000 0.238 85 D C 0.335 176.697 176.300 0.104 0.000 1.088 85 D CA 0.369 54.416 54.000 0.077 0.000 0.854 85 D CB 1.800 42.632 40.800 0.054 0.000 1.076 85 D HN 0.776 nan 8.370 nan 0.000 0.533 86 G N 1.864 110.698 108.800 0.057 0.000 2.549 86 G HA2 -0.137 3.825 3.960 0.004 0.000 0.404 86 G HA3 -0.137 3.825 3.960 0.004 0.000 0.404 86 G C -0.566 174.364 174.900 0.049 0.000 1.292 86 G CA -0.962 44.138 45.100 0.001 0.000 0.935 86 G HN 0.337 nan 8.290 nan 0.000 0.512 87 T N 0.796 115.312 114.554 -0.063 0.000 2.795 87 T HA 0.624 4.976 4.350 0.004 0.000 0.282 87 T C -1.045 173.569 174.700 -0.144 0.000 0.980 87 T CA 0.073 62.148 62.100 -0.042 0.000 1.012 87 T CB 1.127 69.938 68.868 -0.096 0.000 0.936 87 T HN 0.482 nan 8.240 nan 0.000 0.457 88 Y N 1.752 121.954 120.300 -0.163 0.000 2.341 88 Y HA 0.464 5.015 4.550 0.002 0.000 0.338 88 Y C 0.804 176.596 175.900 -0.179 0.000 0.965 88 Y CA -1.093 56.905 58.100 -0.170 0.000 1.108 88 Y CB 1.242 39.637 38.460 -0.108 0.000 1.180 88 Y HN 0.358 nan 8.280 nan 0.000 0.458 89 R N 2.690 122.991 120.500 -0.331 0.000 2.297 89 R HA 0.371 4.713 4.340 0.004 0.000 0.308 89 R C -0.938 175.245 176.300 -0.195 0.000 1.029 89 R CA -1.131 54.754 56.100 -0.359 0.000 0.929 89 R CB 1.216 31.059 30.300 -0.762 0.000 1.046 89 R HN 0.544 nan 8.270 nan 0.000 0.461 90 L N 4.337 125.506 121.223 -0.091 0.000 2.462 90 L HA 0.088 4.430 4.340 0.004 0.000 0.272 90 L C 0.559 177.351 176.870 -0.131 0.000 1.166 90 L CA 0.832 55.472 54.840 -0.333 0.000 0.880 90 L CB 0.516 42.242 42.059 -0.554 0.000 1.142 90 L HN 0.802 nan 8.230 nan 0.000 0.473 91 I N 2.482 123.044 120.570 -0.012 0.000 3.718 91 I HA 0.191 4.364 4.170 0.004 0.000 0.297 91 I C -0.282 175.925 176.117 0.150 0.000 1.220 91 I CA 0.073 61.467 61.300 0.157 0.000 1.381 91 I CB 0.277 38.418 38.000 0.235 0.000 1.238 91 I HN 0.900 nan 8.210 nan 0.000 0.448 92 Q N 0.453 120.307 119.800 0.090 0.000 2.756 92 Q HA 0.391 4.733 4.340 0.004 0.000 0.295 92 Q C -1.305 174.802 176.000 0.178 0.000 0.903 92 Q CA -0.809 55.090 55.803 0.160 0.000 0.768 92 Q CB 1.380 30.145 28.738 0.043 0.000 1.472 92 Q HN 0.153 nan 8.270 nan 0.000 0.416 93 F N -1.140 118.906 119.950 0.160 0.000 2.599 93 F HA 0.918 5.451 4.527 0.010 0.000 0.311 93 F C -1.063 174.722 175.800 -0.025 0.000 1.076 93 F CA -0.587 57.416 58.000 0.006 0.000 0.937 93 F CB 1.930 40.898 39.000 -0.054 0.000 1.282 93 F HN 0.890 nan 8.300 nan 0.000 0.460 94 H N -0.327 118.809 119.070 0.109 0.000 2.960 94 H HA 0.643 5.205 4.556 0.010 0.000 0.323 94 H C -2.261 172.865 175.328 -0.336 0.000 1.326 94 H CA -1.121 54.827 56.048 -0.166 0.000 1.124 94 H CB 1.747 31.412 29.762 -0.162 0.000 1.853 94 H HN 0.652 nan 8.280 nan 0.000 0.536 95 F N -0.251 119.583 119.950 -0.194 0.000 2.631 95 F HA 0.502 5.027 4.527 -0.003 0.000 0.328 95 F C 0.156 175.926 175.800 -0.049 0.000 1.067 95 F CA -0.659 57.327 58.000 -0.024 0.000 0.969 95 F CB 1.800 40.912 39.000 0.187 0.000 1.332 95 F HN 0.418 nan 8.300 nan 0.000 0.490 96 H N 0.070 119.447 119.070 0.512 0.000 2.667 96 H HA 0.331 4.892 4.556 0.009 0.000 0.353 96 H C -1.523 174.111 175.328 0.509 0.000 1.072 96 H CA -0.902 55.320 56.048 0.290 0.000 1.214 96 H CB 2.005 31.907 29.762 0.234 0.000 1.600 96 H HN 0.808 nan 8.280 nan 0.000 0.527 97 W N 1.829 123.376 121.300 0.413 0.000 3.038 97 W HA 0.709 5.360 4.660 -0.016 0.000 0.347 97 W C -0.742 176.006 176.519 0.381 0.000 1.219 97 W CA -1.306 56.255 57.345 0.359 0.000 1.142 97 W CB 0.527 30.217 29.460 0.384 0.000 1.484 97 W HN 0.678 nan 8.180 nan 0.000 0.586 98 G N -0.291 108.821 108.800 0.520 0.000 2.820 98 G HA2 0.430 4.393 3.960 0.004 0.000 0.291 98 G HA3 0.430 4.393 3.960 0.004 0.000 0.291 98 G C 0.181 175.329 174.900 0.414 0.000 1.323 98 G CA -0.426 44.940 45.100 0.443 0.000 1.055 98 G HN 0.914 nan 8.290 nan 0.000 0.520 99 S N -1.531 114.363 115.700 0.323 0.000 2.501 99 S HA 0.295 4.767 4.470 0.004 0.000 0.220 99 S C 0.670 175.382 174.600 0.187 0.000 0.997 99 S CA 0.078 58.427 58.200 0.248 0.000 0.919 99 S CB -0.263 63.059 63.200 0.205 0.000 0.778 99 S HN 0.298 nan 8.310 nan 0.000 0.523 100 L N 0.757 122.085 121.223 0.175 0.000 2.350 100 L HA 0.486 4.828 4.340 0.004 0.000 0.260 100 L C -0.080 176.849 176.870 0.098 0.000 1.015 100 L CA -0.908 54.001 54.840 0.115 0.000 0.821 100 L CB 1.593 43.709 42.059 0.094 0.000 1.370 100 L HN -0.167 nan 8.230 nan 0.000 0.416 101 D N 1.175 121.612 120.400 0.061 0.000 2.310 101 D HA -0.077 4.565 4.640 0.004 0.000 0.212 101 D C 1.683 177.995 176.300 0.020 0.000 0.965 101 D CA 1.151 55.177 54.000 0.044 0.000 0.879 101 D CB 0.124 40.937 40.800 0.022 0.000 0.921 101 D HN 0.819 nan 8.370 nan 0.000 0.510 102 G N -0.009 108.796 108.800 0.008 0.000 2.920 102 G HA2 -0.040 3.923 3.960 0.004 0.000 0.208 102 G HA3 -0.040 3.923 3.960 0.004 0.000 0.208 102 G C 0.542 175.398 174.900 -0.073 0.000 1.159 102 G CA 0.040 45.119 45.100 -0.035 0.000 0.784 102 G HN 0.366 nan 8.290 nan 0.000 0.535 103 Q N -3.312 116.456 119.800 -0.054 0.000 2.511 103 Q HA 0.627 4.969 4.340 0.004 0.000 0.289 103 Q C 0.111 176.010 176.000 -0.169 0.000 1.021 103 Q CA -0.550 55.139 55.803 -0.189 0.000 0.785 103 Q CB 1.673 30.329 28.738 -0.137 0.000 1.472 103 Q HN 0.318 nan 8.270 nan 0.000 0.411 104 G N 0.482 108.972 108.800 -0.516 0.000 3.382 104 G HA2 -0.159 3.803 3.960 0.004 0.000 0.214 104 G HA3 -0.159 3.803 3.960 0.004 0.000 0.214 104 G C 0.077 174.879 174.900 -0.164 0.000 1.025 104 G CA 0.086 45.039 45.100 -0.245 0.000 0.869 104 G HN 1.086 nan 8.290 nan 0.000 0.458 105 S N 0.481 116.117 115.700 -0.107 0.000 2.603 105 S HA 0.598 5.071 4.470 0.004 0.000 0.268 105 S C 0.845 175.459 174.600 0.023 0.000 1.317 105 S CA 0.583 58.867 58.200 0.141 0.000 1.012 105 S CB 2.038 65.459 63.200 0.369 0.000 0.926 105 S HN 0.358 nan 8.310 nan 0.000 0.539 106 E N 0.632 120.941 120.200 0.181 0.000 2.079 106 E HA 0.038 4.390 4.350 0.004 0.000 0.191 106 E C -0.079 176.519 176.600 -0.003 0.000 0.961 106 E CA 0.518 56.970 56.400 0.086 0.000 0.823 106 E CB -0.194 29.524 29.700 0.030 0.000 0.789 106 E HN 0.765 nan 8.360 nan 0.000 0.459 107 H N 0.598 119.780 119.070 0.187 0.000 2.607 107 H HA 0.167 4.725 4.556 0.003 0.000 0.367 107 H C 0.086 175.542 175.328 0.214 0.000 1.181 107 H CA 0.407 56.563 56.048 0.179 0.000 1.402 107 H CB 1.017 30.932 29.762 0.256 0.000 1.474 107 H HN 0.022 nan 8.280 nan 0.000 0.596 108 T N -1.261 113.391 114.554 0.164 0.000 2.906 108 T HA 0.603 4.955 4.350 0.004 0.000 0.295 108 T C -0.951 173.714 174.700 -0.059 0.000 1.075 108 T CA -1.013 61.084 62.100 -0.006 0.000 1.005 108 T CB 1.169 69.988 68.868 -0.081 0.000 1.136 108 T HN 0.273 nan 8.240 nan 0.000 0.498 109 V N 2.493 122.323 119.914 -0.140 0.000 2.350 109 V HA 0.361 4.484 4.120 0.004 0.000 0.285 109 V C -0.439 175.567 176.094 -0.146 0.000 1.014 109 V CA -0.619 61.580 62.300 -0.168 0.000 0.831 109 V CB 0.683 32.455 31.823 -0.084 0.000 1.000 109 V HN 1.122 nan 8.190 nan 0.000 0.433 110 D N 5.010 125.319 120.400 -0.152 0.000 2.689 110 D HA -0.174 4.468 4.640 0.004 0.000 0.237 110 D C 1.021 177.267 176.300 -0.090 0.000 1.148 110 D CA 0.902 54.843 54.000 -0.098 0.000 0.656 110 D CB -0.418 40.346 40.800 -0.061 0.000 1.050 110 D HN 0.838 nan 8.370 nan 0.000 0.426 111 K N -2.802 117.535 120.400 -0.105 0.000 3.547 111 K HA -0.261 4.061 4.320 0.004 0.000 0.309 111 K C 0.547 177.063 176.600 -0.140 0.000 1.324 111 K CA 1.284 57.509 56.287 -0.103 0.000 0.988 111 K CB -1.473 30.982 32.500 -0.075 0.000 1.261 111 K HN 0.578 nan 8.250 nan 0.000 0.444 112 K N 2.324 122.616 120.400 -0.181 0.000 2.322 112 K HA 0.156 4.478 4.320 0.004 0.000 0.283 112 K C -0.304 176.079 176.600 -0.361 0.000 1.042 112 K CA 0.026 56.145 56.287 -0.280 0.000 0.958 112 K CB 0.567 32.863 32.500 -0.340 0.000 0.984 112 K HN 0.003 nan 8.250 nan 0.000 0.473 113 K N 3.020 123.200 120.400 -0.368 0.000 2.123 113 K HA 0.241 4.563 4.320 0.004 0.000 0.259 113 K C -0.950 175.381 176.600 -0.448 0.000 0.960 113 K CA -0.663 55.425 56.287 -0.332 0.000 0.872 113 K CB 1.000 33.328 32.500 -0.287 0.000 1.079 113 K HN 0.387 nan 8.250 nan 0.000 0.440 114 Y N -0.543 119.659 120.300 -0.163 0.000 2.568 114 Y HA 0.261 4.813 4.550 0.003 0.000 0.327 114 Y C 1.174 177.069 175.900 -0.009 0.000 1.163 114 Y CA -0.420 57.638 58.100 -0.069 0.000 1.219 114 Y CB 1.444 39.900 38.460 -0.007 0.000 1.308 114 Y HN 0.736 nan 8.280 nan 0.000 0.503 115 A N 0.809 123.764 122.820 0.224 0.000 2.015 115 A HA 0.390 4.713 4.320 0.004 0.000 0.219 115 A C 0.718 178.450 177.584 0.248 0.000 1.163 115 A CA 1.626 53.763 52.037 0.167 0.000 0.646 115 A CB -0.500 18.575 19.000 0.126 0.000 0.806 115 A HN 0.776 nan 8.150 nan 0.000 0.448 116 A N -1.755 121.262 122.820 0.328 0.000 2.540 116 A HA 0.654 4.977 4.320 0.004 0.000 0.291 116 A C -1.079 176.776 177.584 0.451 0.000 1.083 116 A CA -0.253 52.045 52.037 0.435 0.000 0.650 116 A CB 0.653 19.951 19.000 0.497 0.000 1.292 116 A HN 0.205 nan 8.150 nan 0.000 0.435 117 E N 0.009 120.487 120.200 0.463 0.000 2.278 117 E HA 0.508 4.860 4.350 0.004 0.000 0.272 117 E C -1.985 174.712 176.600 0.162 0.000 0.890 117 E CA -0.647 55.938 56.400 0.309 0.000 0.770 117 E CB 1.756 31.622 29.700 0.278 0.000 1.212 117 E HN 0.771 nan 8.360 nan 0.000 0.415 118 L N 4.652 125.901 121.223 0.043 0.000 2.289 118 L HA 0.417 4.760 4.340 0.004 0.000 0.285 118 L C -1.447 175.349 176.870 -0.123 0.000 1.049 118 L CA -0.049 54.614 54.840 -0.295 0.000 0.804 118 L CB 0.928 42.782 42.059 -0.340 0.000 1.195 118 L HN 0.621 nan 8.230 nan 0.000 0.428 119 H N 5.596 124.489 119.070 -0.296 0.000 2.646 119 H HA 0.461 5.019 4.556 0.003 0.000 0.328 119 H C -1.064 174.157 175.328 -0.178 0.000 0.998 119 H CA -0.852 55.093 56.048 -0.173 0.000 1.225 119 H CB 1.413 31.057 29.762 -0.197 0.000 1.457 119 H HN 0.497 nan 8.280 nan 0.000 0.505 120 L N 4.684 125.949 121.223 0.070 0.000 2.262 120 L HA 0.256 4.598 4.340 0.004 0.000 0.288 120 L C -0.418 176.459 176.870 0.012 0.000 1.035 120 L CA -0.691 54.176 54.840 0.045 0.000 0.820 120 L CB 1.165 43.286 42.059 0.102 0.000 1.204 120 L HN 0.366 nan 8.230 nan 0.000 0.424 121 V N 2.816 122.708 119.914 -0.036 0.000 2.432 121 V HA 0.333 4.455 4.120 0.004 0.000 0.275 121 V C -0.412 175.629 176.094 -0.089 0.000 1.043 121 V CA -0.588 61.738 62.300 0.044 0.000 0.925 121 V CB 0.738 32.673 31.823 0.186 0.000 0.985 121 V HN 0.619 nan 8.190 nan 0.000 0.466 122 H N 3.380 122.546 119.070 0.159 0.000 2.690 122 H HA 0.646 5.206 4.556 0.006 0.000 0.368 122 H C -0.710 174.859 175.328 0.402 0.000 1.150 122 H CA -0.703 55.464 56.048 0.198 0.000 1.174 122 H CB 1.584 31.413 29.762 0.113 0.000 1.684 122 H HN 0.790 nan 8.280 nan 0.000 0.538 123 W N 1.096 122.630 121.300 0.391 0.000 2.761 123 W HA 0.425 5.087 4.660 0.003 0.000 0.340 123 W C -0.666 175.862 176.519 0.015 0.000 1.072 123 W CA -0.928 56.582 57.345 0.275 0.000 1.215 123 W CB 0.957 30.579 29.460 0.270 0.000 1.420 123 W HN 0.454 nan 8.180 nan 0.000 0.519 124 N N 2.524 121.205 118.700 -0.032 0.000 2.427 124 N HA -0.066 4.676 4.740 0.004 0.000 0.269 124 N C 1.535 176.967 175.510 -0.130 0.000 1.235 124 N CA 0.912 53.598 53.050 -0.607 0.000 0.934 124 N CB 1.135 39.354 38.487 -0.446 0.000 1.121 124 N HN 0.535 nan 8.380 nan 0.000 0.480 125 T N 1.352 115.693 114.554 -0.356 0.000 2.897 125 T HA -0.235 4.117 4.350 0.004 0.000 0.271 125 T C 1.598 176.270 174.700 -0.046 0.000 1.084 125 T CA 1.418 63.410 62.100 -0.181 0.000 1.123 125 T CB -0.118 68.582 68.868 -0.281 0.000 0.865 125 T HN 0.714 nan 8.240 nan 0.000 0.496 126 K N 0.165 120.411 120.400 -0.257 0.000 2.280 126 K HA -0.132 4.190 4.320 0.004 0.000 0.202 126 K C 1.162 177.580 176.600 -0.302 0.000 1.047 126 K CA 1.160 57.242 56.287 -0.342 0.000 0.942 126 K CB -0.528 31.633 32.500 -0.565 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 Y N 0.514 120.865 120.300 0.086 0.000 2.466 127 Y HA 0.262 4.814 4.550 0.004 0.000 0.272 127 Y C 1.841 177.782 175.900 0.069 0.000 1.169 127 Y CA 0.046 58.182 58.100 0.061 0.000 1.285 127 Y CB 0.320 38.792 38.460 0.021 0.000 1.078 127 Y HN 0.394 nan 8.280 nan 0.000 0.523 128 G N 0.690 109.661 108.800 0.286 0.000 2.562 128 G HA2 -0.368 3.594 3.960 0.004 0.000 0.241 128 G HA3 -0.368 3.594 3.960 0.004 0.000 0.241 128 G C -0.064 174.852 174.900 0.027 0.000 1.120 128 G CA 0.890 46.119 45.100 0.216 0.000 0.673 128 G HN 0.545 nan 8.290 nan 0.000 0.519 129 D N -2.587 117.599 120.400 -0.357 0.000 2.653 129 D HA 0.500 5.142 4.640 0.004 0.000 0.258 129 D C 0.445 176.135 176.300 -1.017 0.000 1.252 129 D CA -0.212 53.224 54.000 -0.939 0.000 0.777 129 D CB -0.139 40.428 40.800 -0.388 0.000 1.339 129 D HN 0.266 nan 8.370 nan 0.000 0.422 130 F N 1.282 120.401 119.950 -1.386 0.000 2.120 130 F HA 0.031 4.562 4.527 0.007 0.000 0.300 130 F C 2.151 177.720 175.800 -0.385 0.000 1.095 130 F CA 2.527 60.017 58.000 -0.850 0.000 1.249 130 F CB -0.420 38.205 39.000 -0.626 0.000 0.995 130 F HN 0.551 nan 8.300 nan 0.000 0.480 131 G N 0.351 109.002 108.800 -0.248 0.000 2.442 131 G HA2 -0.247 3.716 3.960 0.004 0.000 0.219 131 G HA3 -0.247 3.716 3.960 0.004 0.000 0.219 131 G C 1.750 176.488 174.900 -0.271 0.000 1.141 131 G CA 0.836 45.809 45.100 -0.211 0.000 0.763 131 G HN 0.220 nan 8.290 nan 0.000 0.554 132 K N 0.814 121.061 120.400 -0.255 0.000 2.076 132 K HA 0.201 4.523 4.320 0.004 0.000 0.204 132 K C 2.877 179.284 176.600 -0.322 0.000 1.051 132 K CA 0.976 57.133 56.287 -0.217 0.000 0.949 132 K CB -0.804 31.632 32.500 -0.107 0.000 0.726 132 K HN 0.239 nan 8.250 nan 0.000 0.443 133 A N 1.794 124.428 122.820 -0.310 0.000 1.940 133 A HA -0.143 4.179 4.320 0.004 0.000 0.219 133 A C 2.273 179.621 177.584 -0.393 0.000 1.176 133 A CA 2.053 53.913 52.037 -0.295 0.000 0.631 133 A CB -0.905 18.083 19.000 -0.020 0.000 0.814 133 A HN 0.164 nan 8.150 nan 0.000 0.446 134 V N -3.053 116.561 119.914 -0.500 0.000 3.241 134 V HA -0.109 4.013 4.120 0.004 0.000 0.269 134 V C 1.401 177.319 176.094 -0.294 0.000 1.151 134 V CA 1.629 63.672 62.300 -0.428 0.000 1.158 134 V CB -0.717 30.791 31.823 -0.524 0.000 0.764 134 V HN 0.512 nan 8.190 nan 0.000 0.508 135 Q N 0.126 119.742 119.800 -0.306 0.000 2.280 135 Q HA 0.297 4.639 4.340 0.004 0.000 0.201 135 Q C 0.117 175.961 176.000 -0.261 0.000 0.890 135 Q CA 0.272 55.932 55.803 -0.239 0.000 0.947 135 Q CB 0.438 29.050 28.738 -0.210 0.000 1.081 135 Q HN 0.698 nan 8.270 nan 0.000 0.502 136 Q N 0.589 120.184 119.800 -0.341 0.000 2.345 136 Q HA 0.272 4.614 4.340 0.004 0.000 0.268 136 Q C -1.786 174.121 176.000 -0.155 0.000 1.054 136 Q CA -2.007 53.599 55.803 -0.328 0.000 0.835 136 Q CB 1.697 29.995 28.738 -0.734 0.000 1.339 136 Q HN -0.100 nan 8.270 nan 0.000 0.447 137 P HA -0.141 nan 4.420 nan 0.000 0.222 137 P C 0.125 177.443 177.300 0.030 0.000 1.147 137 P CA 1.347 64.440 63.100 -0.011 0.000 0.790 137 P CB 0.411 32.117 31.700 0.012 0.000 0.780 138 D N -1.531 118.918 120.400 0.082 0.000 2.696 138 D HA 0.139 4.782 4.640 0.004 0.000 0.269 138 D C 1.492 177.963 176.300 0.286 0.000 1.319 138 D CA -0.483 53.623 54.000 0.176 0.000 0.826 138 D CB -0.819 40.105 40.800 0.207 0.000 1.086 138 D HN 0.007 nan 8.370 nan 0.000 0.481 139 G N 0.285 109.173 108.800 0.147 0.000 2.430 139 G HA2 0.132 4.095 3.960 0.004 0.000 0.216 139 G HA3 0.132 4.095 3.960 0.004 0.000 0.216 139 G C 0.679 175.747 174.900 0.279 0.000 1.146 139 G CA 0.310 45.504 45.100 0.156 0.000 0.793 139 G HN 0.283 nan 8.290 nan 0.000 0.537 140 L N -0.272 121.085 121.223 0.223 0.000 2.323 140 L HA 0.752 5.094 4.340 0.004 0.000 0.265 140 L C -0.653 176.263 176.870 0.077 0.000 1.012 140 L CA -1.159 53.828 54.840 0.245 0.000 0.820 140 L CB 2.442 44.545 42.059 0.074 0.000 1.334 140 L HN 0.031 nan 8.230 nan 0.000 0.427 141 A N 1.877 124.687 122.820 -0.016 0.000 2.357 141 A HA 0.736 5.058 4.320 0.004 0.000 0.295 141 A C -1.115 176.327 177.584 -0.238 0.000 1.121 141 A CA -0.430 51.380 52.037 -0.378 0.000 0.742 141 A CB 1.496 19.997 19.000 -0.832 0.000 1.181 141 A HN 0.339 nan 8.150 nan 0.000 0.454 142 V N 3.310 122.938 119.914 -0.477 0.000 2.448 142 V HA 0.404 4.526 4.120 0.004 0.000 0.295 142 V C -0.566 175.343 176.094 -0.309 0.000 1.025 142 V CA -0.558 61.473 62.300 -0.448 0.000 0.859 142 V CB 1.441 32.624 31.823 -1.066 0.000 0.988 142 V HN 0.810 nan 8.190 nan 0.000 0.431 143 L N 4.899 126.087 121.223 -0.058 0.000 2.265 143 L HA 0.791 5.133 4.340 0.004 0.000 0.288 143 L C 0.578 177.504 176.870 0.093 0.000 1.058 143 L CA 0.412 55.246 54.840 -0.009 0.000 0.809 143 L CB 0.867 42.944 42.059 0.030 0.000 1.179 143 L HN 0.732 nan 8.230 nan 0.000 0.429 144 G N 6.358 115.235 108.800 0.128 0.000 2.372 144 G HA2 0.639 4.601 3.960 0.004 0.000 0.323 144 G HA3 0.639 4.601 3.960 0.004 0.000 0.323 144 G C -0.943 173.893 174.900 -0.106 0.000 1.152 144 G CA -0.421 44.777 45.100 0.164 0.000 0.906 144 G HN 0.576 nan 8.290 nan 0.000 0.460 145 I N 1.623 122.121 120.570 -0.120 0.000 2.466 145 I HA 0.337 4.509 4.170 0.004 0.000 0.289 145 I C -0.802 175.209 176.117 -0.177 0.000 1.026 145 I CA -0.703 60.489 61.300 -0.180 0.000 1.078 145 I CB 2.102 40.071 38.000 -0.051 0.000 1.249 145 I HN 0.243 nan 8.210 nan 0.000 0.429 146 F N 5.877 125.798 119.950 -0.048 0.000 2.389 146 F HA 0.407 4.936 4.527 0.003 0.000 0.337 146 F C -0.060 175.678 175.800 -0.104 0.000 1.112 146 F CA -0.440 57.448 58.000 -0.187 0.000 1.192 146 F CB 0.661 39.195 39.000 -0.776 0.000 1.185 146 F HN 0.153 nan 8.300 nan 0.000 0.552 147 L N 3.508 124.874 121.223 0.239 0.000 2.333 147 L HA 0.441 4.783 4.340 0.004 0.000 0.280 147 L C -0.362 176.654 176.870 0.243 0.000 1.004 147 L CA -0.637 54.330 54.840 0.211 0.000 0.820 147 L CB 1.655 43.857 42.059 0.239 0.000 1.247 147 L HN 0.598 nan 8.230 nan 0.000 0.416 148 K N 2.200 122.721 120.400 0.201 0.000 2.267 148 K HA 0.792 5.114 4.320 0.004 0.000 0.246 148 K C -1.179 175.486 176.600 0.108 0.000 0.954 148 K CA -0.914 55.505 56.287 0.220 0.000 0.824 148 K CB 2.028 34.684 32.500 0.260 0.000 1.167 148 K HN 0.166 nan 8.250 nan 0.000 0.431 149 V N 1.965 121.923 119.914 0.074 0.000 2.461 149 V HA 0.478 4.600 4.120 0.004 0.000 0.275 149 V C 0.592 176.701 176.094 0.025 0.000 1.047 149 V CA 0.694 63.010 62.300 0.026 0.000 0.955 149 V CB 0.268 32.096 31.823 0.008 0.000 0.988 149 V HN 1.114 nan 8.190 nan 0.000 0.471 150 G N 3.594 112.403 108.800 0.013 0.000 3.074 150 G HA2 0.195 4.157 3.960 0.004 0.000 0.127 150 G HA3 0.195 4.157 3.960 0.004 0.000 0.127 150 G C -0.265 174.639 174.900 0.006 0.000 1.216 150 G CA -0.145 44.964 45.100 0.014 0.000 1.390 150 G HN 0.537 nan 8.290 nan 0.000 0.676 151 S N 0.878 116.586 115.700 0.012 0.000 2.585 151 S HA 0.595 5.068 4.470 0.004 0.000 0.273 151 S C 0.702 175.305 174.600 0.006 0.000 1.339 151 S CA 0.223 58.428 58.200 0.009 0.000 1.028 151 S CB 1.233 64.442 63.200 0.014 0.000 0.906 151 S HN 1.177 nan 8.310 nan 0.000 0.528 152 A N 1.930 124.751 122.820 0.003 0.000 2.425 152 A HA 0.408 4.731 4.320 0.004 0.000 0.242 152 A C 0.174 177.770 177.584 0.019 0.000 1.077 152 A CA -0.136 51.902 52.037 0.001 0.000 0.781 152 A CB 0.053 19.053 19.000 -0.000 0.000 1.020 152 A HN 0.568 nan 8.150 nan 0.000 0.494 153 K N 2.636 123.053 120.400 0.029 0.000 2.347 153 K HA 0.455 4.777 4.320 0.004 0.000 0.262 153 K C -2.301 174.342 176.600 0.072 0.000 1.052 153 K CA -2.227 54.093 56.287 0.055 0.000 0.946 153 K CB 1.047 33.593 32.500 0.077 0.000 1.220 153 K HN 0.286 nan 8.250 nan 0.000 0.450 154 P HA -0.158 nan 4.420 nan 0.000 0.216 154 P C 0.935 178.301 177.300 0.110 0.000 1.154 154 P CA 1.342 64.484 63.100 0.070 0.000 0.865 154 P CB 0.245 31.975 31.700 0.050 0.000 0.789 155 G N -0.829 108.042 108.800 0.118 0.000 2.535 155 G HA2 -0.202 3.761 3.960 0.004 0.000 0.218 155 G HA3 -0.202 3.761 3.960 0.004 0.000 0.218 155 G C 1.300 176.398 174.900 0.330 0.000 1.122 155 G CA 0.277 45.476 45.100 0.165 0.000 0.769 155 G HN 0.258 nan 8.290 nan 0.000 0.549 156 L N -0.506 120.889 121.223 0.286 0.000 2.477 156 L HA 0.323 4.665 4.340 0.004 0.000 0.220 156 L C 2.461 179.493 176.870 0.271 0.000 1.106 156 L CA 0.921 55.965 54.840 0.340 0.000 0.851 156 L CB 0.052 42.258 42.059 0.244 0.000 0.994 156 L HN 0.145 nan 8.230 nan 0.000 0.462 157 Q N 0.584 120.505 119.800 0.201 0.000 2.152 157 Q HA -0.287 4.055 4.340 0.004 0.000 0.206 157 Q C 2.224 178.329 176.000 0.174 0.000 0.985 157 Q CA 2.070 57.959 55.803 0.143 0.000 0.863 157 Q CB -0.256 28.544 28.738 0.103 0.000 0.904 157 Q HN 0.537 nan 8.270 nan 0.000 0.422 158 K N -1.057 119.507 120.400 0.275 0.000 2.147 158 K HA -0.117 4.205 4.320 0.004 0.000 0.205 158 K C 1.713 178.511 176.600 0.330 0.000 1.049 158 K CA 1.359 57.836 56.287 0.316 0.000 0.936 158 K CB 0.048 32.811 32.500 0.438 0.000 0.722 158 K HN 0.144 nan 8.250 nan 0.000 0.446 159 V N 0.392 120.463 119.914 0.262 0.000 2.323 159 V HA -0.193 3.929 4.120 0.004 0.000 0.244 159 V C 2.267 178.291 176.094 -0.116 0.000 1.041 159 V CA 1.303 63.606 62.300 0.004 0.000 1.025 159 V CB -0.053 31.802 31.823 0.053 0.000 0.656 159 V HN 0.132 nan 8.190 nan 0.000 0.451 160 V N 0.373 120.287 119.914 -0.000 0.000 2.332 160 V HA -0.274 3.848 4.120 0.004 0.000 0.248 160 V C 2.205 178.252 176.094 -0.078 0.000 1.055 160 V CA 2.222 64.498 62.300 -0.041 0.000 1.038 160 V CB -0.686 31.143 31.823 0.010 0.000 0.651 160 V HN 0.572 nan 8.190 nan 0.000 0.450 161 D N -0.712 119.677 120.400 -0.019 0.000 2.310 161 D HA -0.086 4.556 4.640 0.004 0.000 0.212 161 D C 1.862 178.134 176.300 -0.046 0.000 0.965 161 D CA 0.952 54.941 54.000 -0.018 0.000 0.879 161 D CB 0.196 41.014 40.800 0.029 0.000 0.921 161 D HN 0.387 nan 8.370 nan 0.000 0.510 162 V N 0.543 120.406 119.914 -0.084 0.000 3.506 162 V HA 0.020 4.143 4.120 0.004 0.000 0.263 162 V C 2.048 178.004 176.094 -0.230 0.000 1.203 162 V CA 0.255 62.482 62.300 -0.121 0.000 1.133 162 V CB -0.109 31.652 31.823 -0.104 0.000 0.802 162 V HN 0.120 nan 8.190 nan 0.000 0.459 163 L N -0.292 120.747 121.223 -0.307 0.000 2.187 163 L HA -0.180 4.163 4.340 0.004 0.000 0.213 163 L C 2.222 178.955 176.870 -0.229 0.000 1.100 163 L CA 1.683 56.299 54.840 -0.373 0.000 0.765 163 L CB -0.748 41.051 42.059 -0.432 0.000 0.904 163 L HN 0.367 nan 8.230 nan 0.000 0.437 164 D N -0.056 120.250 120.400 -0.156 0.000 2.178 164 D HA -0.144 4.498 4.640 0.004 0.000 0.201 164 D C 2.279 178.523 176.300 -0.094 0.000 0.980 164 D CA 1.822 55.760 54.000 -0.104 0.000 0.842 164 D CB 0.088 40.844 40.800 -0.073 0.000 0.948 164 D HN 0.426 nan 8.370 nan 0.000 0.472 165 S N 0.374 116.012 115.700 -0.103 0.000 2.527 165 S HA -0.032 4.440 4.470 0.004 0.000 0.222 165 S C 1.528 176.073 174.600 -0.092 0.000 0.985 165 S CA -0.097 58.053 58.200 -0.083 0.000 0.921 165 S CB -0.391 62.768 63.200 -0.069 0.000 0.772 165 S HN 0.430 nan 8.310 nan 0.000 0.529 166 I N -2.230 118.263 120.570 -0.127 0.000 3.061 166 I HA 0.505 4.677 4.170 0.004 0.000 0.341 166 I C 0.967 177.023 176.117 -0.102 0.000 1.457 166 I CA -0.767 60.464 61.300 -0.115 0.000 0.921 166 I CB 0.521 38.430 38.000 -0.151 0.000 1.845 166 I HN -0.059 nan 8.210 nan 0.000 0.535 167 K N 1.717 122.068 120.400 -0.082 0.000 2.097 167 K HA -0.054 4.269 4.320 0.004 0.000 0.206 167 K C 0.825 177.406 176.600 -0.032 0.000 1.049 167 K CA 1.876 58.125 56.287 -0.063 0.000 0.933 167 K CB 0.092 32.562 32.500 -0.049 0.000 0.717 167 K HN 0.704 nan 8.250 nan 0.000 0.442 168 T N -1.395 113.145 114.554 -0.022 0.000 2.945 168 T HA 0.226 4.579 4.350 0.004 0.000 0.286 168 T C -0.550 174.153 174.700 0.004 0.000 1.025 168 T CA -1.077 61.022 62.100 -0.001 0.000 1.039 168 T CB 1.803 70.672 68.868 0.002 0.000 1.068 168 T HN 0.092 nan 8.240 nan 0.000 0.497 169 K N 0.352 120.765 120.400 0.022 0.000 2.491 169 K HA 0.282 4.604 4.320 0.004 0.000 0.279 169 K C 1.390 177.989 176.600 -0.001 0.000 1.026 169 K CA 1.323 57.621 56.287 0.018 0.000 1.070 169 K CB -0.726 31.791 32.500 0.027 0.000 0.887 169 K HN 1.105 nan 8.250 nan 0.000 0.481 170 G N 3.366 112.160 108.800 -0.010 0.000 2.254 170 G HA2 -0.252 3.711 3.960 0.004 0.000 0.225 170 G HA3 -0.252 3.711 3.960 0.004 0.000 0.225 170 G C -0.283 174.603 174.900 -0.022 0.000 1.003 170 G CA -0.041 45.049 45.100 -0.017 0.000 0.622 170 G HN 0.603 nan 8.290 nan 0.000 0.507 171 K N 1.494 121.880 120.400 -0.024 0.000 2.326 171 K HA 0.521 4.843 4.320 0.004 0.000 0.275 171 K C 0.428 177.001 176.600 -0.045 0.000 1.018 171 K CA 0.710 56.977 56.287 -0.034 0.000 0.962 171 K CB 1.052 33.529 32.500 -0.039 0.000 0.953 171 K HN 0.578 nan 8.250 nan 0.000 0.475 172 S N 0.210 115.882 115.700 -0.047 0.000 2.595 172 S HA 0.845 5.317 4.470 0.004 0.000 0.281 172 S C -1.343 173.226 174.600 -0.053 0.000 1.117 172 S CA -1.014 57.152 58.200 -0.056 0.000 0.873 172 S CB 2.196 65.369 63.200 -0.045 0.000 1.108 172 S HN 0.660 nan 8.310 nan 0.000 0.477 173 A N 0.998 123.784 122.820 -0.058 0.000 2.574 173 A HA 0.671 4.993 4.320 0.004 0.000 0.297 173 A C -1.345 176.243 177.584 0.007 0.000 1.062 173 A CA -0.833 51.185 52.037 -0.031 0.000 0.686 173 A CB 0.949 19.923 19.000 -0.044 0.000 1.285 173 A HN 0.806 nan 8.150 nan 0.000 0.403 174 D N 0.348 120.765 120.400 0.029 0.000 2.472 174 D HA 0.296 4.938 4.640 0.004 0.000 0.237 174 D C -1.157 175.233 176.300 0.151 0.000 1.141 174 D CA 1.446 55.477 54.000 0.052 0.000 0.875 174 D CB 0.611 41.427 40.800 0.026 0.000 1.192 174 D HN 0.347 nan 8.370 nan 0.000 0.450 175 F N 1.781 121.678 119.950 -0.088 0.000 3.065 175 F HA 0.080 4.617 4.527 0.016 0.000 0.383 175 F C -0.247 175.506 175.800 -0.078 0.000 1.259 175 F CA -0.552 57.393 58.000 -0.092 0.000 1.217 175 F CB 0.498 39.407 39.000 -0.153 0.000 2.042 175 F HN 0.101 nan 8.300 nan 0.000 0.641 176 T N -0.885 113.545 114.554 -0.206 0.000 2.927 176 T HA 0.385 4.737 4.350 0.004 0.000 0.281 176 T C 0.366 174.933 174.700 -0.221 0.000 0.998 176 T CA -0.323 61.670 62.100 -0.178 0.000 1.019 176 T CB 1.373 70.188 68.868 -0.089 0.000 1.061 176 T HN 0.473 nan 8.240 nan 0.000 0.518 177 N N -1.230 117.396 118.700 -0.123 0.000 2.725 177 N HA -0.180 4.562 4.740 0.004 0.000 0.249 177 N C -1.053 174.406 175.510 -0.084 0.000 1.103 177 N CA 0.545 53.545 53.050 -0.083 0.000 0.707 177 N CB -1.761 36.681 38.487 -0.075 0.000 1.043 177 N HN 0.648 nan 8.380 nan 0.000 0.553 178 F N 1.432 121.246 119.950 -0.227 0.000 2.411 178 F HA 0.339 4.873 4.527 0.012 0.000 0.350 178 F C 0.209 176.072 175.800 0.105 0.000 1.114 178 F CA -1.108 56.815 58.000 -0.127 0.000 1.135 178 F CB 0.773 39.663 39.000 -0.184 0.000 1.120 178 F HN -0.041 nan 8.300 nan 0.000 0.495 179 D N 8.652 128.622 120.400 -0.716 0.000 2.396 179 D HA 0.228 4.870 4.640 0.004 0.000 0.225 179 D C -1.716 174.262 176.300 -0.537 0.000 1.121 179 D CA -2.162 51.596 54.000 -0.404 0.000 0.853 179 D CB 1.773 42.418 40.800 -0.258 0.000 1.043 179 D HN 0.333 nan 8.370 nan 0.000 0.500 180 P HA -0.065 nan 4.420 nan 0.000 0.230 180 P C 1.015 178.362 177.300 0.078 0.000 1.158 180 P CA 0.333 63.480 63.100 0.079 0.000 0.769 180 P CB 0.460 32.167 31.700 0.013 0.000 0.807 181 R N -0.161 120.389 120.500 0.083 0.000 2.241 181 R HA -0.004 4.338 4.340 0.004 0.000 0.224 181 R C 2.422 178.740 176.300 0.031 0.000 1.101 181 R CA 1.177 57.339 56.100 0.104 0.000 0.995 181 R CB -0.889 29.454 30.300 0.073 0.000 0.870 181 R HN 0.243 nan 8.270 nan 0.000 0.463 182 G N 0.202 108.988 108.800 -0.023 0.000 2.744 182 G HA2 -0.086 3.877 3.960 0.004 0.000 0.211 182 G HA3 -0.086 3.877 3.960 0.004 0.000 0.211 182 G C 1.128 176.068 174.900 0.067 0.000 1.143 182 G CA 0.092 45.193 45.100 0.002 0.000 0.788 182 G HN 0.178 nan 8.290 nan 0.000 0.534 183 L N -0.014 121.258 121.223 0.082 0.000 2.640 183 L HA 0.392 4.734 4.340 0.004 0.000 0.230 183 L C 0.424 177.329 176.870 0.057 0.000 1.123 183 L CA -0.193 54.704 54.840 0.096 0.000 0.900 183 L CB 0.119 42.218 42.059 0.067 0.000 1.146 183 L HN 0.048 nan 8.230 nan 0.000 0.484 184 L N 1.634 122.884 121.223 0.045 0.000 2.350 184 L HA 0.378 4.720 4.340 0.004 0.000 0.275 184 L C -1.822 175.054 176.870 0.009 0.000 1.099 184 L CA -1.774 53.078 54.840 0.020 0.000 0.808 184 L CB 0.584 42.645 42.059 0.004 0.000 1.149 184 L HN -0.134 nan 8.230 nan 0.000 0.442 185 P HA 0.084 nan 4.420 nan 0.000 0.279 185 P C 0.174 177.460 177.300 -0.024 0.000 1.282 185 P CA -0.477 62.617 63.100 -0.008 0.000 0.788 185 P CB 1.125 32.816 31.700 -0.015 0.000 1.139 186 E N -0.103 120.081 120.200 -0.027 0.000 2.031 186 E HA -0.088 4.264 4.350 0.004 0.000 0.193 186 E C 0.637 177.207 176.600 -0.052 0.000 0.994 186 E CA 0.777 57.156 56.400 -0.035 0.000 0.800 186 E CB -0.109 29.572 29.700 -0.032 0.000 0.752 186 E HN 0.389 nan 8.360 nan 0.000 0.447 187 S N -0.649 115.009 115.700 -0.070 0.000 2.585 187 S HA 0.272 4.745 4.470 0.004 0.000 0.277 187 S C 0.388 174.933 174.600 -0.091 0.000 1.241 187 S CA -0.655 57.488 58.200 -0.095 0.000 1.041 187 S CB 0.974 64.087 63.200 -0.145 0.000 0.987 187 S HN 0.305 nan 8.310 nan 0.000 0.512 188 L N 2.624 123.801 121.223 -0.076 0.000 2.910 188 L HA 0.325 4.668 4.340 0.004 0.000 0.252 188 L C -0.162 176.725 176.870 0.028 0.000 1.195 188 L CA -0.298 54.523 54.840 -0.031 0.000 1.003 188 L CB 0.056 42.102 42.059 -0.022 0.000 1.328 188 L HN 0.541 nan 8.230 nan 0.000 0.540 189 D N 1.191 121.516 120.400 -0.126 0.000 2.423 189 D HA 0.225 4.867 4.640 0.004 0.000 0.238 189 D C -0.455 175.744 176.300 -0.168 0.000 1.142 189 D CA 0.760 54.616 54.000 -0.240 0.000 0.884 189 D CB 0.863 41.259 40.800 -0.673 0.000 1.199 189 D HN 0.113 nan 8.370 nan 0.000 0.438 190 Y N -1.753 118.479 120.300 -0.113 0.000 2.705 190 Y HA 0.612 5.165 4.550 0.004 0.000 0.332 190 Y C -1.554 174.344 175.900 -0.004 0.000 1.221 190 Y CA -1.432 56.610 58.100 -0.098 0.000 1.059 190 Y CB 1.092 39.541 38.460 -0.019 0.000 1.298 190 Y HN 0.234 nan 8.280 nan 0.000 0.459 191 W N 0.714 122.278 121.300 0.440 0.000 2.689 191 W HA 0.642 5.303 4.660 0.003 0.000 0.340 191 W C -0.818 175.952 176.519 0.418 0.000 1.060 191 W CA -0.762 56.777 57.345 0.322 0.000 1.218 191 W CB 2.349 31.967 29.460 0.264 0.000 1.410 191 W HN 0.727 nan 8.180 nan 0.000 0.528 192 T N 2.409 117.317 114.554 0.590 0.000 2.916 192 T HA 0.684 5.037 4.350 0.004 0.000 0.305 192 T C -1.724 173.235 174.700 0.433 0.000 1.119 192 T CA -0.209 62.157 62.100 0.444 0.000 1.008 192 T CB 1.454 70.528 68.868 0.343 0.000 1.129 192 T HN 0.332 nan 8.240 nan 0.000 0.480 193 Y N 1.732 122.171 120.300 0.232 0.000 2.641 193 Y HA 0.754 5.306 4.550 0.003 0.000 0.333 193 Y C -3.295 172.738 175.900 0.223 0.000 1.174 193 Y CA -2.416 55.798 58.100 0.190 0.000 1.057 193 Y CB 0.709 39.265 38.460 0.161 0.000 1.322 193 Y HN 0.405 nan 8.280 nan 0.000 0.457 194 P HA 0.515 nan 4.420 nan 0.000 0.287 194 P C -0.502 176.884 177.300 0.145 0.000 1.281 194 P CA 0.371 63.509 63.100 0.063 0.000 0.781 194 P CB 1.972 33.738 31.700 0.109 0.000 0.903 195 G N 1.802 110.678 108.800 0.128 0.000 3.003 195 G HA2 0.647 4.609 3.960 0.004 0.000 0.243 195 G HA3 0.647 4.609 3.960 0.004 0.000 0.243 195 G C -0.929 174.133 174.900 0.271 0.000 1.176 195 G CA -0.360 44.929 45.100 0.314 0.000 0.812 195 G HN 0.644 nan 8.290 nan 0.000 0.584 196 S N -1.551 114.382 115.700 0.389 0.000 2.732 196 S HA 0.734 5.206 4.470 0.004 0.000 0.293 196 S C -0.578 174.213 174.600 0.319 0.000 1.159 196 S CA -0.756 57.586 58.200 0.236 0.000 0.847 196 S CB 1.055 64.338 63.200 0.138 0.000 1.169 196 S HN 0.592 nan 8.310 nan 0.000 0.501 197 L N 1.418 122.701 121.223 0.100 0.000 2.452 197 L HA 0.285 4.627 4.340 0.004 0.000 0.267 197 L C 1.702 178.613 176.870 0.069 0.000 1.188 197 L CA 0.036 54.900 54.840 0.040 0.000 0.821 197 L CB 0.898 42.809 42.059 -0.247 0.000 1.102 197 L HN 1.097 nan 8.230 nan 0.000 0.470 198 T N -2.832 111.827 114.554 0.176 0.000 3.107 198 T HA 0.106 4.458 4.350 0.004 0.000 0.249 198 T C 0.051 174.901 174.700 0.251 0.000 1.096 198 T CA -0.089 62.149 62.100 0.229 0.000 1.012 198 T CB -0.524 68.515 68.868 0.286 0.000 0.977 198 T HN 0.759 nan 8.240 nan 0.000 0.527 199 H N -2.335 116.731 119.070 -0.006 0.000 2.928 199 H HA 0.722 5.288 4.556 0.017 0.000 0.371 199 H C -3.503 171.249 175.328 -0.961 0.000 1.186 199 H CA -2.872 52.853 56.048 -0.539 0.000 1.134 199 H CB 0.256 29.867 29.762 -0.251 0.000 1.824 199 H HN -0.212 nan 8.280 nan 0.000 0.554 200 P HA -0.043 nan 4.420 nan 0.000 0.266 200 P C -1.747 174.966 177.300 -0.978 0.000 1.186 200 P CA -0.763 61.261 63.100 -1.792 0.000 0.767 200 P CB 0.422 30.339 31.700 -2.972 0.000 0.820 201 P HA -0.005 nan 4.420 nan 0.000 0.247 201 P C 0.257 177.257 177.300 -0.500 0.000 1.225 201 P CA 0.439 63.119 63.100 -0.700 0.000 0.768 201 P CB -0.148 31.417 31.700 -0.225 0.000 1.020 202 L N -2.828 118.091 121.223 -0.506 0.000 3.976 202 L HA -0.208 4.134 4.340 0.004 0.000 0.418 202 L C 0.421 177.214 176.870 -0.128 0.000 1.177 202 L CA 0.053 54.728 54.840 -0.275 0.000 0.968 202 L CB -2.284 39.653 42.059 -0.203 0.000 1.933 202 L HN 0.086 nan 8.230 nan 0.000 0.976 203 L N 0.840 121.981 121.223 -0.137 0.000 2.490 203 L HA -0.000 4.342 4.340 0.004 0.000 0.274 203 L C 1.247 178.091 176.870 -0.043 0.000 1.201 203 L CA 0.446 55.237 54.840 -0.082 0.000 0.869 203 L CB 0.152 42.145 42.059 -0.111 0.000 1.123 203 L HN 0.164 nan 8.230 nan 0.000 0.484 204 E N 2.887 123.077 120.200 -0.017 0.000 1.979 204 E HA 0.081 4.434 4.350 0.004 0.000 0.285 204 E C 0.200 176.793 176.600 -0.011 0.000 1.188 204 E CA -0.230 56.180 56.400 0.015 0.000 1.214 204 E CB 0.072 29.793 29.700 0.035 0.000 1.210 204 E HN 0.732 nan 8.360 nan 0.000 0.477 205 C N -1.278 118.000 119.300 -0.037 0.000 3.386 205 C HA 0.398 4.860 4.460 0.004 0.000 0.279 205 C C 0.422 175.374 174.990 -0.064 0.000 1.508 205 C CA -0.649 58.333 59.018 -0.060 0.000 1.801 205 C CB -0.991 26.683 27.740 -0.111 0.000 2.798 205 C HN 0.160 nan 8.230 nan 0.000 0.605 206 V N 1.894 121.755 119.914 -0.088 0.000 2.435 206 V HA 0.483 4.605 4.120 0.004 0.000 0.290 206 V C 0.121 176.063 176.094 -0.254 0.000 1.030 206 V CA 0.374 62.534 62.300 -0.232 0.000 0.881 206 V CB 1.757 33.313 31.823 -0.444 0.000 0.983 206 V HN 0.439 nan 8.190 nan 0.000 0.445 207 T N 4.529 118.897 114.554 -0.310 0.000 2.753 207 T HA 0.321 4.674 4.350 0.004 0.000 0.297 207 T C -0.567 173.887 174.700 -0.411 0.000 0.981 207 T CA -0.083 61.857 62.100 -0.266 0.000 0.956 207 T CB 0.101 68.831 68.868 -0.230 0.000 0.936 207 T HN 0.558 nan 8.240 nan 0.000 0.463 208 W N 3.692 124.766 121.300 -0.377 0.000 2.272 208 W HA 0.560 5.220 4.660 -0.000 0.000 0.318 208 W C 0.058 176.441 176.519 -0.228 0.000 1.255 208 W CA -0.726 56.401 57.345 -0.365 0.000 1.200 208 W CB 0.534 29.627 29.460 -0.612 0.000 1.170 208 W HN 0.445 nan 8.180 nan 0.000 0.549 209 I N 4.537 125.137 120.570 0.050 0.000 2.493 209 I HA 0.191 4.363 4.170 0.004 0.000 0.279 209 I C -0.876 175.301 176.117 0.100 0.000 1.045 209 I CA -0.856 60.438 61.300 -0.009 0.000 1.106 209 I CB 0.855 38.677 38.000 -0.298 0.000 1.216 209 I HN -0.085 nan 8.210 nan 0.000 0.459 210 V N 6.835 126.888 119.914 0.232 0.000 2.347 210 V HA 0.374 4.497 4.120 0.004 0.000 0.280 210 V C 0.368 176.603 176.094 0.235 0.000 1.021 210 V CA -0.600 61.800 62.300 0.168 0.000 0.847 210 V CB 1.590 33.513 31.823 0.166 0.000 0.990 210 V HN 0.491 nan 8.190 nan 0.000 0.444 211 L N 4.428 125.685 121.223 0.055 0.000 2.416 211 L HA 0.277 4.619 4.340 0.004 0.000 0.272 211 L C 1.682 178.583 176.870 0.052 0.000 1.161 211 L CA -0.056 54.798 54.840 0.022 0.000 0.845 211 L CB 0.528 42.566 42.059 -0.034 0.000 1.119 211 L HN 0.717 nan 8.230 nan 0.000 0.464 212 K N 2.503 122.788 120.400 -0.191 0.000 2.097 212 K HA -0.090 4.232 4.320 0.004 0.000 0.205 212 K C 0.703 177.296 176.600 -0.011 0.000 1.050 212 K CA 0.977 57.096 56.287 -0.281 0.000 0.938 212 K CB 0.240 32.226 32.500 -0.856 0.000 0.718 212 K HN 0.628 nan 8.250 nan 0.000 0.442 213 E N 1.925 122.078 120.200 -0.077 0.000 2.152 213 E HA 0.167 4.519 4.350 0.004 0.000 0.285 213 E C -2.428 174.190 176.600 0.030 0.000 1.043 213 E CA -2.589 53.797 56.400 -0.023 0.000 0.839 213 E CB 1.125 30.782 29.700 -0.071 0.000 1.069 213 E HN 0.114 nan 8.360 nan 0.000 0.399 214 P HA 0.215 nan 4.420 nan 0.000 0.278 214 P C -0.600 176.728 177.300 0.046 0.000 1.258 214 P CA -0.318 62.802 63.100 0.034 0.000 0.811 214 P CB 0.608 32.279 31.700 -0.049 0.000 1.063 215 I N -2.918 117.689 120.570 0.062 0.000 2.707 215 I HA 0.630 4.802 4.170 0.004 0.000 0.309 215 I C -0.505 175.659 176.117 0.079 0.000 1.001 215 I CA -0.687 60.653 61.300 0.066 0.000 1.129 215 I CB 2.027 40.074 38.000 0.077 0.000 1.308 215 I HN 0.023 nan 8.210 nan 0.000 0.466 216 S N 3.072 118.811 115.700 0.065 0.000 2.509 216 S HA 0.721 5.193 4.470 0.004 0.000 0.297 216 S C -0.273 174.351 174.600 0.041 0.000 1.118 216 S CA -0.654 57.581 58.200 0.058 0.000 1.074 216 S CB 1.803 65.031 63.200 0.047 0.000 1.038 216 S HN 0.651 nan 8.310 nan 0.000 0.498 217 V N 0.322 120.247 119.914 0.019 0.000 3.040 217 V HA 0.886 5.009 4.120 0.004 0.000 0.312 217 V C 0.030 176.097 176.094 -0.045 0.000 1.115 217 V CA -1.129 61.156 62.300 -0.025 0.000 0.998 217 V CB 1.576 33.349 31.823 -0.084 0.000 1.042 217 V HN 0.860 nan 8.190 nan 0.000 0.433 218 S N 0.906 116.568 115.700 -0.063 0.000 2.632 218 S HA 0.326 4.799 4.470 0.004 0.000 0.267 218 S C 1.358 175.903 174.600 -0.092 0.000 1.276 218 S CA 0.380 58.545 58.200 -0.059 0.000 0.998 218 S CB 1.300 64.472 63.200 -0.046 0.000 0.953 218 S HN 1.438 nan 8.310 nan 0.000 0.547 219 S N 0.781 116.441 115.700 -0.067 0.000 2.383 219 S HA -0.175 4.297 4.470 0.004 0.000 0.229 219 S C 1.550 176.091 174.600 -0.097 0.000 1.030 219 S CA 1.871 60.027 58.200 -0.072 0.000 1.002 219 S CB -0.846 62.330 63.200 -0.041 0.000 0.829 219 S HN 0.810 nan 8.310 nan 0.000 0.467 220 E N 0.941 121.091 120.200 -0.083 0.000 2.110 220 E HA -0.121 4.231 4.350 0.004 0.000 0.193 220 E C 2.393 178.914 176.600 -0.131 0.000 0.988 220 E CA 1.325 57.673 56.400 -0.086 0.000 0.804 220 E CB -0.190 29.475 29.700 -0.058 0.000 0.745 220 E HN 0.646 nan 8.360 nan 0.000 0.458 221 Q N -0.032 119.667 119.800 -0.169 0.000 2.046 221 Q HA -0.092 4.250 4.340 0.004 0.000 0.200 221 Q C 2.278 177.985 176.000 -0.488 0.000 0.975 221 Q CA 1.411 57.063 55.803 -0.252 0.000 0.836 221 Q CB -0.000 28.602 28.738 -0.227 0.000 0.896 221 Q HN 0.188 nan 8.270 nan 0.000 0.428 222 V N 1.282 120.884 119.914 -0.520 0.000 2.515 222 V HA -0.229 3.893 4.120 0.004 0.000 0.250 222 V C 2.177 178.021 176.094 -0.416 0.000 1.058 222 V CA 1.301 63.183 62.300 -0.697 0.000 1.064 222 V CB -0.522 31.065 31.823 -0.392 0.000 0.675 222 V HN 0.337 nan 8.190 nan 0.000 0.461 223 L N -0.243 120.841 121.223 -0.231 0.000 2.079 223 L HA -0.163 4.179 4.340 0.004 0.000 0.210 223 L C 2.704 179.514 176.870 -0.100 0.000 1.081 223 L CA 1.318 56.088 54.840 -0.117 0.000 0.752 223 L CB -0.543 41.470 42.059 -0.077 0.000 0.896 223 L HN 0.289 nan 8.230 nan 0.000 0.433 224 K N -0.422 119.903 120.400 -0.125 0.000 2.097 224 K HA -0.132 4.191 4.320 0.004 0.000 0.206 224 K C 2.023 178.600 176.600 -0.039 0.000 1.049 224 K CA 1.252 57.495 56.287 -0.073 0.000 0.933 224 K CB -0.563 31.896 32.500 -0.068 0.000 0.717 224 K HN 0.157 nan 8.250 nan 0.000 0.442 225 F N 1.786 121.472 119.950 -0.440 0.000 2.126 225 F HA -0.122 4.415 4.527 0.017 0.000 0.299 225 F C 2.129 177.665 175.800 -0.439 0.000 1.096 225 F CA 1.090 58.644 58.000 -0.744 0.000 1.255 225 F CB -0.726 37.448 39.000 -1.377 0.000 0.997 225 F HN 0.018 nan 8.300 nan 0.000 0.479 226 R N 0.131 120.626 120.500 -0.010 0.000 2.357 226 R HA -0.072 4.270 4.340 0.004 0.000 0.202 226 R C 1.510 177.873 176.300 0.105 0.000 1.047 226 R CA 0.520 56.727 56.100 0.178 0.000 1.034 226 R CB -0.237 30.157 30.300 0.156 0.000 0.875 226 R HN 0.288 nan 8.270 nan 0.000 0.473 227 K N 0.201 120.620 120.400 0.032 0.000 2.374 227 K HA 0.148 4.470 4.320 0.004 0.000 0.196 227 K C 0.312 176.910 176.600 -0.005 0.000 1.023 227 K CA 0.015 56.306 56.287 0.007 0.000 1.103 227 K CB 0.391 32.878 32.500 -0.022 0.000 0.848 227 K HN 0.079 nan 8.250 nan 0.000 0.528 228 L N 1.186 122.414 121.223 0.008 0.000 2.472 228 L HA 0.087 4.429 4.340 0.004 0.000 0.260 228 L C 0.080 176.935 176.870 -0.026 0.000 1.209 228 L CA -0.109 54.727 54.840 -0.006 0.000 0.817 228 L CB 0.426 42.513 42.059 0.047 0.000 1.106 228 L HN 0.121 nan 8.230 nan 0.000 0.479 229 N N -0.426 118.254 118.700 -0.034 0.000 2.314 229 N HA 0.268 5.011 4.740 0.004 0.000 0.304 229 N C -0.061 175.446 175.510 -0.005 0.000 1.073 229 N CA -0.704 52.329 53.050 -0.029 0.000 0.822 229 N CB 1.757 40.257 38.487 0.021 0.000 1.280 229 N HN 0.359 nan 8.380 nan 0.000 0.489 230 F N 0.682 120.669 119.950 0.060 0.000 2.234 230 F HA -0.041 4.467 4.527 -0.032 0.000 0.296 230 F C 1.685 177.489 175.800 0.007 0.000 1.089 230 F CA 0.375 58.396 58.000 0.035 0.000 1.343 230 F CB -0.249 38.775 39.000 0.040 0.000 1.040 230 F HN 0.507 nan 8.300 nan 0.000 0.498 231 N N 0.786 119.612 118.700 0.209 0.000 2.399 231 N HA 0.145 4.887 4.740 0.004 0.000 0.250 231 N C 0.426 175.973 175.510 0.062 0.000 1.272 231 N CA 0.385 53.499 53.050 0.106 0.000 0.928 231 N CB 0.651 39.188 38.487 0.083 0.000 1.158 231 N HN 0.112 nan 8.380 nan 0.000 0.463 232 G N -0.783 108.038 108.800 0.036 0.000 2.528 232 G HA2 0.155 4.117 3.960 0.004 0.000 0.289 232 G HA3 0.155 4.117 3.960 0.004 0.000 0.289 232 G C -0.498 174.411 174.900 0.014 0.000 1.192 232 G CA -0.614 44.497 45.100 0.019 0.000 0.921 232 G HN 0.772 nan 8.290 nan 0.000 0.512 233 E N -0.642 119.562 120.200 0.006 0.000 2.415 233 E HA 0.346 4.699 4.350 0.004 0.000 0.263 233 E C 1.238 177.840 176.600 0.003 0.000 0.995 233 E CA 0.874 57.275 56.400 0.002 0.000 0.915 233 E CB 0.033 29.732 29.700 -0.003 0.000 0.951 233 E HN 1.121 nan 8.360 nan 0.000 0.449 234 G N 3.405 112.207 108.800 0.003 0.000 2.141 234 G HA2 -0.259 3.704 3.960 0.004 0.000 0.242 234 G HA3 -0.259 3.704 3.960 0.004 0.000 0.242 234 G C -0.125 174.777 174.900 0.003 0.000 0.982 234 G CA 0.351 45.452 45.100 0.002 0.000 0.662 234 G HN 0.584 nan 8.290 nan 0.000 0.527 235 E N -0.038 120.166 120.200 0.008 0.000 2.299 235 E HA 0.524 4.876 4.350 0.004 0.000 0.260 235 E C -2.579 174.030 176.600 0.015 0.000 0.944 235 E CA -2.304 54.101 56.400 0.008 0.000 0.815 235 E CB 1.318 31.024 29.700 0.010 0.000 1.252 235 E HN 0.056 nan 8.360 nan 0.000 0.418 236 P HA -0.065 nan 4.420 nan 0.000 0.264 236 P C -0.910 176.412 177.300 0.038 0.000 1.183 236 P CA 0.335 63.448 63.100 0.022 0.000 0.763 236 P CB 0.344 32.054 31.700 0.017 0.000 0.807 237 E N 2.930 123.154 120.200 0.039 0.000 2.299 237 E HA 0.039 4.391 4.350 0.004 0.000 0.272 237 E C -0.651 175.994 176.600 0.075 0.000 1.043 237 E CA -0.114 56.317 56.400 0.051 0.000 0.895 237 E CB 0.233 29.956 29.700 0.038 0.000 1.011 237 E HN 0.360 nan 8.360 nan 0.000 0.432 238 E N 5.069 125.334 120.200 0.108 0.000 2.182 238 E HA 0.221 4.573 4.350 0.004 0.000 0.258 238 E C -0.566 176.126 176.600 0.154 0.000 0.879 238 E CA -0.550 55.952 56.400 0.171 0.000 0.754 238 E CB 1.352 31.203 29.700 0.251 0.000 1.162 238 E HN 0.531 nan 8.360 nan 0.000 0.419 239 L N 3.092 124.378 121.223 0.105 0.000 2.490 239 L HA 0.137 4.479 4.340 0.004 0.000 0.274 239 L C 0.634 177.400 176.870 -0.173 0.000 1.201 239 L CA 0.296 55.146 54.840 0.017 0.000 0.869 239 L CB 0.255 42.352 42.059 0.064 0.000 1.123 239 L HN 0.535 nan 8.230 nan 0.000 0.484 240 M N 6.118 125.476 119.600 -0.403 0.000 2.557 240 M HA 0.332 4.814 4.480 0.004 0.000 0.328 240 M C -0.777 175.351 176.300 -0.287 0.000 1.423 240 M CA -0.337 54.355 55.300 -1.013 0.000 1.418 240 M CB -0.073 32.142 32.600 -0.642 0.000 1.381 240 M HN 0.463 nan 8.290 nan 0.000 0.467 241 V N 0.950 120.731 119.914 -0.222 0.000 3.114 241 V HA 0.565 4.687 4.120 0.004 0.000 0.308 241 V C -0.390 175.700 176.094 -0.006 0.000 1.168 241 V CA -0.945 61.362 62.300 0.012 0.000 1.015 241 V CB 1.943 33.888 31.823 0.202 0.000 1.050 241 V HN 0.752 nan 8.190 nan 0.000 0.433 242 D N 2.215 122.633 120.400 0.030 0.000 2.689 242 D HA -0.153 4.489 4.640 0.004 0.000 0.237 242 D C 0.204 176.285 176.300 -0.365 0.000 1.148 242 D CA 1.342 55.370 54.000 0.047 0.000 0.656 242 D CB -0.873 39.944 40.800 0.028 0.000 1.050 242 D HN 1.059 nan 8.370 nan 0.000 0.426 243 N N 0.422 118.842 118.700 -0.466 0.000 3.052 243 N HA 0.070 4.812 4.740 0.004 0.000 0.302 243 N C 0.018 175.194 175.510 -0.556 0.000 1.332 243 N CA -0.516 51.867 53.050 -1.112 0.000 1.129 243 N CB -0.419 37.559 38.487 -0.847 0.000 1.436 243 N HN 0.451 nan 8.380 nan 0.000 0.536 244 W N -0.610 120.551 121.300 -0.232 0.000 2.799 244 W HA 0.567 5.229 4.660 0.003 0.000 0.349 244 W C -0.561 176.088 176.519 0.217 0.000 1.100 244 W CA -1.087 56.305 57.345 0.078 0.000 1.174 244 W CB 0.811 30.308 29.460 0.062 0.000 1.427 244 W HN -0.132 nan 8.180 nan 0.000 0.547 245 R N 3.250 124.021 120.500 0.451 0.000 2.407 245 R HA 0.444 4.786 4.340 0.004 0.000 0.303 245 R C -2.191 174.303 176.300 0.322 0.000 0.981 245 R CA -1.643 54.604 56.100 0.244 0.000 0.905 245 R CB 1.790 32.248 30.300 0.264 0.000 1.099 245 R HN 0.166 nan 8.270 nan 0.000 0.459 246 P HA 0.057 nan 4.420 nan 0.000 0.272 246 P C -0.905 176.455 177.300 0.101 0.000 1.230 246 P CA -0.256 62.994 63.100 0.251 0.000 0.788 246 P CB 0.684 32.465 31.700 0.136 0.000 0.949 247 A N 2.466 125.321 122.820 0.058 0.000 2.531 247 A HA 0.115 4.438 4.320 0.004 0.000 0.236 247 A C 0.488 178.055 177.584 -0.029 0.000 1.062 247 A CA 0.168 52.190 52.037 -0.026 0.000 0.760 247 A CB -0.356 18.616 19.000 -0.048 0.000 0.995 247 A HN 0.456 nan 8.150 nan 0.000 0.501 248 Q N 0.856 120.627 119.800 -0.049 0.000 2.248 248 Q HA 0.466 4.808 4.340 0.004 0.000 0.263 248 Q C -2.520 173.454 176.000 -0.044 0.000 1.007 248 Q CA -2.069 53.716 55.803 -0.031 0.000 0.877 248 Q CB 0.435 29.170 28.738 -0.006 0.000 1.315 248 Q HN 0.471 nan 8.270 nan 0.000 0.454 249 P HA -0.017 nan 4.420 nan 0.000 0.268 249 P C 0.517 177.796 177.300 -0.035 0.000 1.204 249 P CA -0.123 62.956 63.100 -0.034 0.000 0.768 249 P CB 0.526 32.213 31.700 -0.022 0.000 0.842 250 L N 3.839 125.031 121.223 -0.053 0.000 2.156 250 L HA -0.080 4.262 4.340 0.004 0.000 0.208 250 L C 1.045 177.908 176.870 -0.012 0.000 1.095 250 L CA 1.585 56.391 54.840 -0.057 0.000 0.770 250 L CB -0.835 41.173 42.059 -0.085 0.000 0.914 250 L HN 0.432 nan 8.230 nan 0.000 0.439 251 K N -1.195 119.199 120.400 -0.010 0.000 1.898 251 K HA -0.371 3.951 4.320 0.004 0.000 0.256 251 K C 0.438 177.045 176.600 0.012 0.000 1.652 251 K CA 1.494 57.783 56.287 0.004 0.000 0.589 251 K CB -1.296 31.213 32.500 0.016 0.000 0.785 251 K HN 0.293 nan 8.250 nan 0.000 0.824 252 N N 2.287 121.001 118.700 0.023 0.000 3.167 252 N HA 0.023 4.765 4.740 0.004 0.000 0.318 252 N C -1.036 174.501 175.510 0.044 0.000 1.268 252 N CA 0.522 53.590 53.050 0.029 0.000 1.197 252 N CB -0.080 38.425 38.487 0.030 0.000 1.464 252 N HN 0.198 nan 8.380 nan 0.000 0.555 253 R N 0.146 120.671 120.500 0.042 0.000 2.740 253 R HA 0.312 4.654 4.340 0.004 0.000 0.273 253 R C -1.181 175.148 176.300 0.048 0.000 0.998 253 R CA -0.835 55.305 56.100 0.067 0.000 0.900 253 R CB 1.922 32.286 30.300 0.106 0.000 1.223 253 R HN 0.281 nan 8.270 nan 0.000 0.466 254 Q N 2.521 122.365 119.800 0.072 0.000 2.353 254 Q HA 0.470 4.813 4.340 0.004 0.000 0.268 254 Q C -1.173 174.884 176.000 0.096 0.000 1.045 254 Q CA -0.658 55.179 55.803 0.057 0.000 0.811 254 Q CB 1.709 30.478 28.738 0.052 0.000 1.305 254 Q HN 0.548 nan 8.270 nan 0.000 0.447 255 I N 3.676 124.285 120.570 0.064 0.000 2.331 255 I HA 0.330 4.502 4.170 0.004 0.000 0.292 255 I C -0.284 175.916 176.117 0.138 0.000 0.998 255 I CA -0.495 60.875 61.300 0.117 0.000 1.267 255 I CB 1.268 39.267 38.000 -0.001 0.000 1.386 255 I HN 0.442 nan 8.210 nan 0.000 0.476 256 K N 4.918 125.435 120.400 0.195 0.000 2.156 256 K HA 0.804 5.126 4.320 0.004 0.000 0.254 256 K C -0.680 176.035 176.600 0.192 0.000 0.950 256 K CA -0.670 55.700 56.287 0.139 0.000 0.849 256 K CB 2.243 34.796 32.500 0.089 0.000 1.100 256 K HN 0.670 nan 8.250 nan 0.000 0.434 257 A N 0.573 123.425 122.820 0.053 0.000 2.355 257 A HA 0.324 4.646 4.320 0.004 0.000 0.324 257 A C 0.530 177.956 177.584 -0.264 0.000 1.117 257 A CA -0.666 51.297 52.037 -0.123 0.000 0.785 257 A CB 1.145 19.926 19.000 -0.365 0.000 1.254 257 A HN 0.761 nan 8.150 nan 0.000 0.453 258 S N 0.293 115.753 115.700 -0.399 0.000 2.593 258 S HA 0.350 4.822 4.470 0.004 0.000 0.217 258 S C 0.105 174.756 174.600 0.085 0.000 0.966 258 S CA 0.235 58.217 58.200 -0.364 0.000 0.914 258 S CB -0.772 61.853 63.200 -0.958 0.000 0.776 258 S HN 1.198 nan 8.310 nan 0.000 0.523 259 F N 0.467 120.409 119.950 -0.013 0.000 2.629 259 F HA 0.895 5.424 4.527 0.003 0.000 0.316 259 F C -0.791 174.988 175.800 -0.036 0.000 1.081 259 F CA -1.485 56.512 58.000 -0.005 0.000 0.954 259 F CB 1.181 40.085 39.000 -0.161 0.000 1.337 259 F HN 0.097 nan 8.300 nan 0.000 0.474 260 K N 0.000 120.232 120.400 -0.280 0.000 2.780 260 K HA 0.000 4.322 4.320 0.004 0.000 0.191 260 K CA 0.000 56.050 56.287 -0.395 0.000 0.838 260 K CB 0.000 31.994 32.500 -0.844 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543