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 2yxo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVDSHVHTPL CGHAEGHPEA YLEEARAKGL KGVVFTDHSP MPPWYDPESR DATA SEQUENCE MRLEALPFYL LALERVRERA QDLYVGIGLE ADFHPGTEGF LAQLLRRYPF DATA SEQUENCE DYVIGSVHYL GAWPLDHPDH QEEYAWRDLK EVFRAYFQEV EKAARSGLFH DATA SEQUENCE AIGHLDLPKK FGHRLPEEAL LELAEPALRA VAEAGLFLDV NTAGLRRPAK DATA SEQUENCE EVYPAPALLR RARELGIGLV LGSDAHRPEE VGFAFPEVQA LLAGLGFREA DATA SEQUENCE YYFVEGSPVA YPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.151 176.300 -0.249 0.000 1.140 1 M CA 0.000 55.083 55.300 -0.361 0.000 0.988 1 M CB 0.000 32.293 32.600 -0.512 0.000 1.302 2 V N 1.656 121.461 119.914 -0.181 0.000 2.760 2 V HA 0.510 4.630 4.120 -0.000 0.000 0.309 2 V C -1.464 174.737 176.094 0.178 0.000 1.077 2 V CA -0.448 61.790 62.300 -0.104 0.000 0.910 2 V CB 2.271 33.900 31.823 -0.323 0.000 1.008 2 V HN 0.231 nan 8.190 nan 0.000 0.424 3 D N 2.119 122.608 120.400 0.149 0.000 2.396 3 D HA 0.287 4.927 4.640 -0.000 0.000 0.225 3 D C 0.630 177.022 176.300 0.153 0.000 1.121 3 D CA 0.024 54.201 54.000 0.296 0.000 0.853 3 D CB 1.687 42.506 40.800 0.033 0.000 1.043 3 D HN 0.445 nan 8.370 nan 0.000 0.500 4 S N 2.435 118.273 115.700 0.230 0.000 2.605 4 S HA 0.006 4.475 4.470 -0.000 0.000 0.217 4 S C 0.384 175.155 174.600 0.284 0.000 0.958 4 S CA -0.247 58.062 58.200 0.182 0.000 0.919 4 S CB -0.155 63.094 63.200 0.082 0.000 0.780 4 S HN 0.566 nan 8.310 nan 0.000 0.507 5 H N 0.623 119.782 119.070 0.149 0.000 2.761 5 H HA 0.523 5.078 4.556 -0.000 0.000 0.263 5 H C -1.562 173.754 175.328 -0.019 0.000 1.292 5 H CA -0.354 55.744 56.048 0.083 0.000 1.540 5 H CB 0.329 30.197 29.762 0.176 0.000 1.569 5 H HN -0.011 nan 8.280 nan 0.000 0.510 6 V N 4.419 124.337 119.914 0.006 0.000 2.656 6 V HA 0.273 4.393 4.120 -0.000 0.000 0.307 6 V C -0.143 175.778 176.094 -0.289 0.000 1.051 6 V CA -0.854 61.384 62.300 -0.102 0.000 0.893 6 V CB 1.780 33.436 31.823 -0.278 0.000 0.999 6 V HN 0.746 nan 8.190 nan 0.000 0.426 7 H N 1.691 120.698 119.070 -0.106 0.000 2.585 7 H HA 0.758 5.314 4.556 -0.000 0.000 0.338 7 H C -0.064 175.152 175.328 -0.188 0.000 1.295 7 H CA -0.064 55.867 56.048 -0.195 0.000 1.356 7 H CB 2.360 31.808 29.762 -0.524 0.000 1.736 7 H HN 0.770 nan 8.280 nan 0.000 0.629 8 T N -2.711 111.847 114.554 0.008 0.000 2.883 8 T HA 0.223 4.573 4.350 -0.000 0.000 0.296 8 T C -2.393 172.313 174.700 0.010 0.000 1.117 8 T CA -2.022 60.051 62.100 -0.045 0.000 1.006 8 T CB 2.016 70.874 68.868 -0.016 0.000 1.191 8 T HN 0.100 nan 8.240 nan 0.000 0.508 9 P HA 0.122 nan 4.420 nan 0.000 0.228 9 P C 1.415 178.724 177.300 0.016 0.000 1.151 9 P CA 0.558 63.680 63.100 0.037 0.000 0.770 9 P CB -0.122 31.608 31.700 0.050 0.000 0.786 10 L N -0.829 120.401 121.223 0.013 0.000 2.362 10 L HA -0.140 4.200 4.340 -0.000 0.000 0.219 10 L C 2.237 179.115 176.870 0.013 0.000 1.134 10 L CA 1.058 55.904 54.840 0.010 0.000 0.807 10 L CB -0.971 41.098 42.059 0.017 0.000 0.927 10 L HN 0.226 nan 8.230 nan 0.000 0.447 11 C N -1.740 117.566 119.300 0.010 0.000 2.562 11 C HA 0.401 4.861 4.460 -0.000 0.000 0.266 11 C C 1.904 176.944 174.990 0.083 0.000 1.382 11 C CA -0.077 58.968 59.018 0.044 0.000 1.742 11 C CB -0.869 26.903 27.740 0.053 0.000 1.812 11 C HN 0.705 nan 8.230 nan 0.000 0.559 12 G N 1.291 110.123 108.800 0.054 0.000 2.225 12 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.254 12 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.254 12 G C 0.369 175.372 174.900 0.172 0.000 0.988 12 G CA 0.643 45.810 45.100 0.112 0.000 0.625 12 G HN 1.227 nan 8.290 nan 0.000 0.527 13 H N -1.141 117.979 119.070 0.084 0.000 2.651 13 H HA 0.770 5.326 4.556 -0.000 0.000 0.241 13 H C 0.107 175.546 175.328 0.185 0.000 1.225 13 H CA 0.370 56.467 56.048 0.081 0.000 0.942 13 H CB -0.336 29.425 29.762 -0.001 0.000 1.996 13 H HN 1.180 nan 8.280 nan 0.000 0.600 14 A N 0.831 123.691 122.820 0.066 0.000 2.556 14 A HA 0.682 5.002 4.320 -0.000 0.000 0.294 14 A C -1.085 176.592 177.584 0.155 0.000 1.091 14 A CA -0.807 51.321 52.037 0.152 0.000 0.704 14 A CB 2.312 21.375 19.000 0.106 0.000 1.300 14 A HN 0.358 nan 8.150 nan 0.000 0.406 15 E N -0.454 119.873 120.200 0.212 0.000 2.433 15 E HA 0.713 5.063 4.350 -0.000 0.000 0.273 15 E C -0.281 176.485 176.600 0.276 0.000 0.950 15 E CA -0.519 55.990 56.400 0.182 0.000 0.796 15 E CB 2.148 31.919 29.700 0.118 0.000 1.330 15 E HN 2.096 nan 8.360 nan 0.000 0.455 16 G N 1.112 110.051 108.800 0.231 0.000 2.907 16 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.686 16 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.686 16 G C -1.090 174.047 174.900 0.394 0.000 1.115 16 G CA -0.825 44.452 45.100 0.295 0.000 0.760 16 G HN 0.588 nan 8.290 nan 0.000 0.620 17 H N 5.009 124.208 119.070 0.215 0.000 2.848 17 H HA 0.257 4.813 4.556 -0.000 0.000 0.341 17 H C -0.677 174.807 175.328 0.259 0.000 1.060 17 H CA -0.712 55.434 56.048 0.163 0.000 1.444 17 H CB 1.574 31.398 29.762 0.103 0.000 1.446 17 H HN 0.297 nan 8.280 nan 0.000 0.583 18 P HA -0.156 nan 4.420 nan 0.000 0.218 18 P C 0.596 178.173 177.300 0.463 0.000 1.146 18 P CA 1.326 64.558 63.100 0.221 0.000 0.813 18 P CB 0.327 31.859 31.700 -0.280 0.000 0.778 19 E N -0.352 120.175 120.200 0.545 0.000 2.358 19 E HA 0.028 4.378 4.350 -0.000 0.000 0.195 19 E C 2.118 178.827 176.600 0.182 0.000 1.010 19 E CA 0.583 57.138 56.400 0.259 0.000 0.856 19 E CB -0.239 29.493 29.700 0.053 0.000 0.795 19 E HN 0.236 nan 8.360 nan 0.000 0.504 20 A N 0.399 123.363 122.820 0.239 0.000 1.968 20 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 20 A C 1.649 179.314 177.584 0.134 0.000 1.169 20 A CA 0.789 52.904 52.037 0.129 0.000 0.638 20 A CB -0.504 18.564 19.000 0.114 0.000 0.812 20 A HN 0.237 nan 8.150 nan 0.000 0.446 21 Y N 0.150 120.530 120.300 0.133 0.000 2.242 21 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 21 Y C 2.183 178.102 175.900 0.033 0.000 1.137 21 Y CA 1.303 59.460 58.100 0.094 0.000 1.181 21 Y CB -0.175 38.389 38.460 0.174 0.000 0.989 21 Y HN 0.170 nan 8.280 nan 0.000 0.527 22 L N -0.463 120.906 121.223 0.244 0.000 2.141 22 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 22 L C 2.345 179.243 176.870 0.046 0.000 1.094 22 L CA 1.334 56.241 54.840 0.113 0.000 0.763 22 L CB -0.392 41.746 42.059 0.131 0.000 0.908 22 L HN 0.182 nan 8.230 nan 0.000 0.437 23 E N 0.801 121.028 120.200 0.045 0.000 2.106 23 E HA -0.263 4.087 4.350 -0.000 0.000 0.192 23 E C 1.947 178.537 176.600 -0.017 0.000 0.984 23 E CA 1.230 57.633 56.400 0.006 0.000 0.806 23 E CB 0.069 29.768 29.700 -0.002 0.000 0.750 23 E HN 0.280 nan 8.360 nan 0.000 0.458 24 E N -0.073 120.112 120.200 -0.026 0.000 2.150 24 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 24 E C 1.744 178.304 176.600 -0.067 0.000 0.985 24 E CA 1.296 57.663 56.400 -0.055 0.000 0.814 24 E CB -0.468 29.182 29.700 -0.084 0.000 0.752 24 E HN 0.308 nan 8.360 nan 0.000 0.466 25 A N 0.693 123.478 122.820 -0.059 0.000 1.930 25 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 25 A C 2.170 179.712 177.584 -0.069 0.000 1.175 25 A CA 1.482 53.468 52.037 -0.085 0.000 0.627 25 A CB -0.376 18.576 19.000 -0.080 0.000 0.815 25 A HN 0.198 nan 8.150 nan 0.000 0.443 26 R N -0.579 119.894 120.500 -0.045 0.000 2.090 26 R HA -0.008 4.332 4.340 -0.000 0.000 0.228 26 R C 2.452 178.728 176.300 -0.040 0.000 1.110 26 R CA 1.079 57.157 56.100 -0.037 0.000 0.973 26 R CB -0.451 29.835 30.300 -0.023 0.000 0.869 26 R HN 0.489 nan 8.270 nan 0.000 0.440 27 A N 1.527 124.322 122.820 -0.042 0.000 1.972 27 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 27 A C 1.647 179.202 177.584 -0.048 0.000 1.169 27 A CA 1.251 53.264 52.037 -0.040 0.000 0.635 27 A CB -0.061 18.915 19.000 -0.040 0.000 0.810 27 A HN 0.047 nan 8.150 nan 0.000 0.446 28 K N -1.038 119.322 120.400 -0.067 0.000 2.444 28 K HA 0.151 4.470 4.320 -0.000 0.000 0.193 28 K C 1.069 177.632 176.600 -0.062 0.000 1.024 28 K CA 0.670 56.910 56.287 -0.078 0.000 1.077 28 K CB -0.286 32.135 32.500 -0.133 0.000 0.833 28 K HN 0.744 nan 8.250 nan 0.000 0.517 29 G N 1.876 110.645 108.800 -0.052 0.000 2.160 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.251 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.251 29 G C 0.106 174.976 174.900 -0.050 0.000 1.008 29 G CA 0.096 45.171 45.100 -0.042 0.000 0.724 29 G HN 0.241 nan 8.290 nan 0.000 0.514 30 L N -0.613 120.570 121.223 -0.067 0.000 2.436 30 L HA 0.377 4.717 4.340 -0.000 0.000 0.265 30 L C 1.609 178.429 176.870 -0.083 0.000 1.168 30 L CA -0.750 54.042 54.840 -0.079 0.000 0.815 30 L CB 0.658 42.657 42.059 -0.100 0.000 1.109 30 L HN -0.129 nan 8.230 nan 0.000 0.462 31 K N 1.154 121.489 120.400 -0.109 0.000 2.379 31 K HA 0.284 4.604 4.320 -0.000 0.000 0.194 31 K C 0.437 176.986 176.600 -0.085 0.000 1.031 31 K CA 0.174 56.402 56.287 -0.099 0.000 1.037 31 K CB 0.729 33.151 32.500 -0.131 0.000 0.824 31 K HN 0.827 nan 8.250 nan 0.000 0.516 32 G N -0.620 108.110 108.800 -0.116 0.000 2.495 32 G HA2 0.450 4.410 3.960 -0.000 0.000 0.294 32 G HA3 0.450 4.410 3.960 -0.000 0.000 0.294 32 G C -1.759 173.036 174.900 -0.174 0.000 1.397 32 G CA -0.544 44.487 45.100 -0.115 0.000 0.790 32 G HN -0.160 nan 8.290 nan 0.000 0.486 33 V N -0.494 119.256 119.914 -0.273 0.000 2.851 33 V HA 0.570 4.690 4.120 -0.000 0.000 0.307 33 V C -0.678 175.155 176.094 -0.435 0.000 1.129 33 V CA -0.658 61.441 62.300 -0.334 0.000 0.932 33 V CB 2.037 33.593 31.823 -0.444 0.000 1.024 33 V HN 0.763 nan 8.190 nan 0.000 0.426 34 V N 4.731 124.466 119.914 -0.299 0.000 2.357 34 V HA 0.476 4.596 4.120 -0.000 0.000 0.284 34 V C -0.462 175.535 176.094 -0.161 0.000 1.018 34 V CA -0.490 61.708 62.300 -0.169 0.000 0.841 34 V CB 1.237 33.099 31.823 0.066 0.000 0.991 34 V HN 0.652 nan 8.190 nan 0.000 0.437 35 F N 3.299 123.219 119.950 -0.051 0.000 2.467 35 F HA 0.391 4.918 4.527 -0.000 0.000 0.362 35 F C 1.194 177.004 175.800 0.016 0.000 1.090 35 F CA 0.012 57.980 58.000 -0.054 0.000 1.202 35 F CB 1.291 40.235 39.000 -0.093 0.000 1.113 35 F HN 0.543 nan 8.300 nan 0.000 0.541 36 T N -0.377 114.190 114.554 0.022 0.000 3.585 36 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 36 T C -0.493 173.985 174.700 -0.370 0.000 1.382 36 T CA -0.943 61.073 62.100 -0.140 0.000 1.584 36 T CB -0.197 68.496 68.868 -0.292 0.000 0.892 36 T HN 0.346 nan 8.240 nan 0.000 0.671 37 D N 1.590 121.878 120.400 -0.186 0.000 2.363 37 D HA 0.051 4.691 4.640 -0.000 0.000 0.240 37 D C 0.335 176.509 176.300 -0.211 0.000 1.236 37 D CA -0.175 53.688 54.000 -0.228 0.000 0.927 37 D CB 0.550 41.225 40.800 -0.207 0.000 1.150 37 D HN 0.408 nan 8.370 nan 0.000 0.458 38 H N 0.395 119.539 119.070 0.123 0.000 3.004 38 H HA 0.077 4.633 4.556 -0.000 0.000 0.316 38 H C 0.484 175.776 175.328 -0.059 0.000 1.014 38 H CA 0.057 56.160 56.048 0.092 0.000 1.454 38 H CB 0.081 29.928 29.762 0.142 0.000 1.472 38 H HN 0.254 nan 8.280 nan 0.000 0.571 39 S N 4.419 120.146 115.700 0.044 0.000 2.585 39 S HA 0.230 4.700 4.470 -0.000 0.000 0.273 39 S C -2.490 172.130 174.600 0.034 0.000 1.339 39 S CA -1.328 56.849 58.200 -0.039 0.000 1.028 39 S CB 1.187 64.356 63.200 -0.052 0.000 0.906 39 S HN 0.315 nan 8.310 nan 0.000 0.528 40 P HA 0.305 nan 4.420 nan 0.000 0.271 40 P C -0.451 176.949 177.300 0.167 0.000 1.233 40 P CA -0.168 62.996 63.100 0.107 0.000 0.789 40 P CB 0.356 32.152 31.700 0.159 0.000 0.951 41 M N 0.219 119.799 119.600 -0.033 0.000 2.721 41 M HA 0.379 4.859 4.480 -0.000 0.000 0.271 41 M C -2.702 173.040 176.300 -0.930 0.000 1.259 41 M CA -2.524 52.485 55.300 -0.485 0.000 0.835 41 M CB 1.175 33.511 32.600 -0.440 0.000 1.689 41 M HN 0.011 nan 8.290 nan 0.000 0.470 42 P HA 0.070 nan 4.420 nan 0.000 0.265 42 P C -1.949 174.803 177.300 -0.914 0.000 1.187 42 P CA -0.420 61.943 63.100 -1.229 0.000 0.766 42 P CB -0.112 30.801 31.700 -1.313 0.000 0.820 43 P HA -0.194 nan 4.420 nan 0.000 0.218 43 P C 1.019 178.195 177.300 -0.208 0.000 1.150 43 P CA 1.579 64.530 63.100 -0.248 0.000 0.841 43 P CB -0.430 31.232 31.700 -0.064 0.000 0.784 44 W N -2.582 118.670 121.300 -0.081 0.000 2.905 44 W HA 0.106 4.766 4.660 -0.000 0.000 0.251 44 W C 0.189 176.639 176.519 -0.114 0.000 1.305 44 W CA -0.294 57.001 57.345 -0.083 0.000 1.465 44 W CB -1.401 28.014 29.460 -0.075 0.000 1.122 44 W HN 0.002 nan 8.180 nan 0.000 0.659 45 Y N 4.264 124.094 120.300 -0.784 0.000 2.477 45 Y HA 0.205 4.755 4.550 -0.000 0.000 0.349 45 Y C 0.548 176.174 175.900 -0.455 0.000 0.977 45 Y CA -0.514 57.147 58.100 -0.732 0.000 1.214 45 Y CB -0.025 37.711 38.460 -1.205 0.000 1.124 45 Y HN -0.004 nan 8.280 nan 0.000 0.521 46 D N 6.813 126.830 120.400 -0.639 0.000 2.779 46 D HA -0.197 4.443 4.640 -0.000 0.000 0.223 46 D C -1.764 174.446 176.300 -0.150 0.000 1.227 46 D CA 0.683 54.474 54.000 -0.349 0.000 0.653 46 D CB 0.209 40.743 40.800 -0.443 0.000 0.973 46 D HN 0.489 nan 8.370 nan 0.000 0.402 47 P HA -0.130 nan 4.420 nan 0.000 0.223 47 P C 1.186 178.469 177.300 -0.029 0.000 1.151 47 P CA 1.909 64.969 63.100 -0.066 0.000 0.787 47 P CB 0.005 31.669 31.700 -0.061 0.000 0.788 48 E N 0.370 120.557 120.200 -0.022 0.000 2.427 48 E HA 0.006 4.356 4.350 -0.000 0.000 0.196 48 E C 1.672 178.285 176.600 0.022 0.000 1.028 48 E CA 0.844 57.247 56.400 0.005 0.000 0.864 48 E CB -1.005 28.703 29.700 0.013 0.000 0.813 48 E HN 0.301 nan 8.360 nan 0.000 0.514 49 S N -0.181 115.511 115.700 -0.013 0.000 2.575 49 S HA 0.259 4.729 4.470 -0.000 0.000 0.237 49 S C 0.396 175.024 174.600 0.047 0.000 0.975 49 S CA -0.082 58.114 58.200 -0.007 0.000 0.960 49 S CB -0.167 62.891 63.200 -0.237 0.000 0.822 49 S HN 0.675 nan 8.310 nan 0.000 0.472 50 R N 0.408 120.943 120.500 0.058 0.000 2.692 50 R HA 0.487 4.827 4.340 -0.000 0.000 0.269 50 R C -0.714 175.612 176.300 0.043 0.000 1.030 50 R CA -1.078 55.073 56.100 0.085 0.000 0.882 50 R CB 0.631 30.985 30.300 0.089 0.000 1.250 50 R HN 0.211 nan 8.270 nan 0.000 0.465 51 M N 0.829 120.442 119.600 0.022 0.000 2.250 51 M HA 0.322 4.802 4.480 -0.000 0.000 0.325 51 M C -0.340 175.966 176.300 0.010 0.000 1.084 51 M CA -0.007 55.293 55.300 0.001 0.000 1.161 51 M CB 0.547 33.126 32.600 -0.035 0.000 1.481 51 M HN 0.417 nan 8.290 nan 0.000 0.449 52 R N 1.293 121.801 120.500 0.013 0.000 2.679 52 R HA 0.155 4.495 4.340 -0.000 0.000 0.269 52 R C 0.999 177.329 176.300 0.049 0.000 1.076 52 R CA -0.611 55.502 56.100 0.022 0.000 1.160 52 R CB 0.515 30.824 30.300 0.016 0.000 1.054 52 R HN 0.785 nan 8.270 nan 0.000 0.507 53 L N 2.027 123.296 121.223 0.076 0.000 2.079 53 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 53 L C 1.716 178.640 176.870 0.090 0.000 1.081 53 L CA 1.910 56.815 54.840 0.107 0.000 0.752 53 L CB -0.304 41.855 42.059 0.167 0.000 0.896 53 L HN 0.575 nan 8.230 nan 0.000 0.433 54 E N -0.275 119.974 120.200 0.081 0.000 2.338 54 E HA -0.096 4.254 4.350 -0.000 0.000 0.197 54 E C 1.957 178.635 176.600 0.130 0.000 1.007 54 E CA 0.978 57.432 56.400 0.091 0.000 0.849 54 E CB -0.142 29.600 29.700 0.070 0.000 0.774 54 E HN 0.661 nan 8.360 nan 0.000 0.506 55 A N 0.573 123.461 122.820 0.112 0.000 2.195 55 A HA 0.017 4.337 4.320 -0.000 0.000 0.210 55 A C 2.036 179.750 177.584 0.217 0.000 1.165 55 A CA -0.016 52.114 52.037 0.155 0.000 0.806 55 A CB -0.186 18.846 19.000 0.052 0.000 0.847 55 A HN 0.187 nan 8.150 nan 0.000 0.482 56 L N 0.842 122.154 121.223 0.148 0.000 2.051 56 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 56 L C -0.868 176.089 176.870 0.144 0.000 1.076 56 L CA 2.479 57.403 54.840 0.141 0.000 0.758 56 L CB -1.130 40.993 42.059 0.106 0.000 0.890 56 L HN 0.154 nan 8.230 nan 0.000 0.433 57 P HA -0.170 nan 4.420 nan 0.000 0.218 57 P C 1.481 178.699 177.300 -0.136 0.000 1.148 57 P CA 1.605 64.679 63.100 -0.045 0.000 0.822 57 P CB -0.142 31.509 31.700 -0.081 0.000 0.784 58 F N -2.839 117.115 119.950 0.007 0.000 2.259 58 F HA -0.133 4.394 4.527 -0.000 0.000 0.298 58 F C 2.413 178.208 175.800 -0.008 0.000 1.088 58 F CA 1.021 59.015 58.000 -0.009 0.000 1.358 58 F CB -0.980 38.019 39.000 -0.002 0.000 1.040 58 F HN -0.092 nan 8.300 nan 0.000 0.505 59 Y N 0.790 121.114 120.300 0.041 0.000 2.163 59 Y HA -0.194 4.356 4.550 -0.000 0.000 0.288 59 Y C 1.994 177.810 175.900 -0.141 0.000 1.136 59 Y CA 1.539 59.605 58.100 -0.057 0.000 1.147 59 Y CB -0.590 37.850 38.460 -0.033 0.000 0.987 59 Y HN -0.040 nan 8.280 nan 0.000 0.509 60 L N -0.614 120.511 121.223 -0.163 0.000 2.027 60 L HA -0.225 4.115 4.340 -0.000 0.000 0.206 60 L C 2.510 179.197 176.870 -0.305 0.000 1.074 60 L CA 1.330 55.933 54.840 -0.395 0.000 0.745 60 L CB -0.782 40.962 42.059 -0.523 0.000 0.898 60 L HN 0.262 nan 8.230 nan 0.000 0.433 61 L N -0.260 120.822 121.223 -0.235 0.000 2.046 61 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 61 L C 2.893 179.654 176.870 -0.181 0.000 1.077 61 L CA 1.189 55.909 54.840 -0.200 0.000 0.747 61 L CB -0.704 41.202 42.059 -0.254 0.000 0.896 61 L HN 0.250 nan 8.230 nan 0.000 0.432 62 A N 0.013 122.719 122.820 -0.190 0.000 1.877 62 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 62 A C 2.225 179.665 177.584 -0.240 0.000 1.186 62 A CA 1.347 53.278 52.037 -0.178 0.000 0.620 62 A CB -0.690 18.216 19.000 -0.157 0.000 0.822 62 A HN 0.358 nan 8.150 nan 0.000 0.443 63 L N -0.737 120.272 121.223 -0.358 0.000 2.201 63 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 63 L C 2.487 179.233 176.870 -0.207 0.000 1.105 63 L CA 1.289 55.893 54.840 -0.393 0.000 0.775 63 L CB -0.543 41.161 42.059 -0.590 0.000 0.913 63 L HN 0.507 nan 8.230 nan 0.000 0.440 64 E N -0.090 120.016 120.200 -0.157 0.000 2.106 64 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 64 E C 2.220 178.788 176.600 -0.053 0.000 0.984 64 E CA 0.800 57.160 56.400 -0.067 0.000 0.806 64 E CB 0.021 29.698 29.700 -0.038 0.000 0.750 64 E HN 0.321 nan 8.360 nan 0.000 0.458 65 R N 0.648 121.105 120.500 -0.071 0.000 2.115 65 R HA -0.081 4.259 4.340 -0.000 0.000 0.226 65 R C 2.124 178.406 176.300 -0.029 0.000 1.100 65 R CA 0.678 56.752 56.100 -0.043 0.000 0.980 65 R CB -0.009 30.265 30.300 -0.044 0.000 0.875 65 R HN -0.022 nan 8.270 nan 0.000 0.445 66 V N 0.995 120.878 119.914 -0.053 0.000 2.343 66 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 66 V C 2.509 178.606 176.094 0.005 0.000 1.051 66 V CA 2.145 64.432 62.300 -0.022 0.000 1.036 66 V CB -0.610 31.166 31.823 -0.077 0.000 0.654 66 V HN 0.398 nan 8.190 nan 0.000 0.451 67 R N 0.674 121.169 120.500 -0.008 0.000 2.091 67 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 67 R C 2.349 178.664 176.300 0.025 0.000 1.136 67 R CA 2.117 58.228 56.100 0.019 0.000 0.959 67 R CB -0.226 30.087 30.300 0.020 0.000 0.856 67 R HN 0.828 nan 8.270 nan 0.000 0.437 68 E N -0.447 119.761 120.200 0.014 0.000 2.274 68 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 68 E C 1.575 178.185 176.600 0.016 0.000 0.996 68 E CA 0.745 57.154 56.400 0.015 0.000 0.840 68 E CB -0.035 29.669 29.700 0.007 0.000 0.772 68 E HN 0.295 nan 8.360 nan 0.000 0.491 69 R N 0.397 120.908 120.500 0.017 0.000 2.317 69 R HA 0.240 4.580 4.340 -0.000 0.000 0.208 69 R C 0.265 176.579 176.300 0.023 0.000 0.914 69 R CA 0.556 56.667 56.100 0.019 0.000 1.060 69 R CB 0.725 31.038 30.300 0.021 0.000 1.015 69 R HN 0.124 nan 8.270 nan 0.000 0.498 70 A N 0.837 123.674 122.820 0.029 0.000 3.248 70 A HA 0.170 4.490 4.320 -0.000 0.000 0.315 70 A C 0.450 178.054 177.584 0.032 0.000 0.974 70 A CA -0.556 51.500 52.037 0.031 0.000 0.939 70 A CB 0.357 19.383 19.000 0.042 0.000 1.061 70 A HN 0.186 nan 8.150 nan 0.000 0.481 71 Q N 0.695 120.511 119.800 0.027 0.000 2.364 71 Q HA -0.166 4.174 4.340 -0.000 0.000 0.209 71 Q C 0.986 177.004 176.000 0.029 0.000 0.977 71 Q CA 1.387 57.207 55.803 0.029 0.000 0.885 71 Q CB 0.036 28.787 28.738 0.021 0.000 0.941 71 Q HN 0.903 nan 8.270 nan 0.000 0.464 72 D N -0.207 120.206 120.400 0.022 0.000 2.355 72 D HA -0.025 4.615 4.640 -0.000 0.000 0.218 72 D C 0.416 176.727 176.300 0.018 0.000 1.004 72 D CA 0.325 54.335 54.000 0.016 0.000 0.880 72 D CB 0.266 41.071 40.800 0.007 0.000 0.911 72 D HN 0.176 nan 8.370 nan 0.000 0.528 73 L N -0.226 121.015 121.223 0.030 0.000 2.350 73 L HA 0.339 4.679 4.340 -0.000 0.000 0.260 73 L C -1.038 175.884 176.870 0.086 0.000 1.015 73 L CA -1.620 53.240 54.840 0.033 0.000 0.821 73 L CB 2.030 44.092 42.059 0.005 0.000 1.370 73 L HN -0.146 nan 8.230 nan 0.000 0.416 74 Y N 1.686 121.954 120.300 -0.055 0.000 2.336 74 Y HA 0.510 5.060 4.550 -0.000 0.000 0.335 74 Y C -0.808 175.081 175.900 -0.019 0.000 1.046 74 Y CA -0.894 57.181 58.100 -0.041 0.000 1.198 74 Y CB 1.095 39.496 38.460 -0.098 0.000 1.182 74 Y HN 0.159 nan 8.280 nan 0.000 0.502 75 V N 7.482 127.203 119.914 -0.321 0.000 2.304 75 V HA 0.471 4.591 4.120 -0.000 0.000 0.278 75 V C 0.570 176.382 176.094 -0.470 0.000 1.018 75 V CA -0.540 61.556 62.300 -0.340 0.000 0.814 75 V CB 0.811 32.618 31.823 -0.027 0.000 1.021 75 V HN 1.054 nan 8.190 nan 0.000 0.440 76 G N 4.473 112.812 108.800 -0.769 0.000 2.420 76 G HA2 0.656 4.616 3.960 -0.000 0.000 0.284 76 G HA3 0.656 4.616 3.960 -0.000 0.000 0.284 76 G C -0.537 174.397 174.900 0.056 0.000 1.177 76 G CA -0.467 44.437 45.100 -0.327 0.000 0.841 76 G HN 0.631 nan 8.290 nan 0.000 0.527 77 I N 2.395 123.085 120.570 0.199 0.000 2.405 77 I HA 0.460 4.630 4.170 -0.000 0.000 0.280 77 I C 0.786 177.188 176.117 0.476 0.000 1.027 77 I CA -0.290 61.164 61.300 0.256 0.000 1.161 77 I CB 1.388 39.503 38.000 0.191 0.000 1.300 77 I HN 0.622 nan 8.210 nan 0.000 0.463 78 G N 6.298 115.367 108.800 0.448 0.000 3.222 78 G HA2 0.902 4.862 3.960 -0.000 0.000 0.263 78 G HA3 0.902 4.862 3.960 -0.000 0.000 0.263 78 G C -1.172 173.834 174.900 0.178 0.000 1.312 78 G CA -0.562 44.780 45.100 0.403 0.000 0.934 78 G HN 0.336 nan 8.290 nan 0.000 0.577 79 L N -0.721 120.427 121.223 -0.125 0.000 2.582 79 L HA 0.441 4.781 4.340 -0.000 0.000 0.257 79 L C -1.119 175.565 176.870 -0.309 0.000 0.974 79 L CA -0.668 54.012 54.840 -0.267 0.000 0.851 79 L CB 3.032 44.798 42.059 -0.488 0.000 1.424 79 L HN 0.621 nan 8.230 nan 0.000 0.412 80 E N 1.682 121.720 120.200 -0.271 0.000 2.121 80 E HA 0.595 4.945 4.350 -0.000 0.000 0.255 80 E C -0.969 175.583 176.600 -0.081 0.000 0.906 80 E CA -0.443 55.813 56.400 -0.240 0.000 0.745 80 E CB 1.447 31.044 29.700 -0.172 0.000 1.155 80 E HN 0.624 nan 8.360 nan 0.000 0.424 81 A N 4.304 127.050 122.820 -0.125 0.000 2.304 81 A HA 0.372 4.692 4.320 -0.000 0.000 0.301 81 A C -0.572 176.994 177.584 -0.031 0.000 1.132 81 A CA -0.679 51.352 52.037 -0.009 0.000 0.819 81 A CB 0.833 19.902 19.000 0.116 0.000 1.094 81 A HN 0.648 nan 8.150 nan 0.000 0.492 82 D N 0.257 120.687 120.400 0.051 0.000 2.210 82 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 82 D C -0.939 175.396 176.300 0.057 0.000 1.062 82 D CA 0.403 54.426 54.000 0.038 0.000 0.891 82 D CB 0.943 41.793 40.800 0.083 0.000 1.186 82 D HN 0.342 nan 8.370 nan 0.000 0.432 83 F N 2.822 122.750 119.950 -0.036 0.000 2.385 83 F HA 0.408 4.935 4.527 0.000 0.000 0.360 83 F C -0.905 174.971 175.800 0.126 0.000 1.122 83 F CA -0.571 57.486 58.000 0.096 0.000 1.090 83 F CB 0.605 39.660 39.000 0.092 0.000 1.150 83 F HN 0.306 nan 8.300 nan 0.000 0.472 84 H N 6.585 125.117 119.070 -0.896 0.000 3.096 84 H HA 0.425 4.981 4.556 -0.000 0.000 0.335 84 H C -2.832 172.083 175.328 -0.688 0.000 0.990 84 H CA -2.266 53.402 56.048 -0.633 0.000 1.393 84 H CB 1.732 31.293 29.762 -0.336 0.000 1.742 84 H HN 0.345 nan 8.280 nan 0.000 0.501 85 P HA 0.070 nan 4.420 nan 0.000 0.261 85 P C 0.767 177.903 177.300 -0.274 0.000 1.173 85 P CA 2.195 65.008 63.100 -0.478 0.000 0.760 85 P CB 0.574 32.091 31.700 -0.306 0.000 0.783 86 G N 2.233 110.956 108.800 -0.128 0.000 2.194 86 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.236 86 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.236 86 G C 0.699 175.626 174.900 0.045 0.000 0.987 86 G CA 0.429 45.516 45.100 -0.023 0.000 0.635 86 G HN 0.667 nan 8.290 nan 0.000 0.520 87 T N -2.009 112.545 114.554 0.000 0.000 3.044 87 T HA 0.429 4.779 4.350 -0.000 0.000 0.260 87 T C 1.431 176.167 174.700 0.059 0.000 1.019 87 T CA 0.996 63.112 62.100 0.026 0.000 0.921 87 T CB 0.520 69.320 68.868 -0.115 0.000 1.053 87 T HN 0.231 nan 8.240 nan 0.000 0.533 88 E N 1.927 122.148 120.200 0.036 0.000 2.118 88 E HA 0.042 4.392 4.350 -0.000 0.000 0.195 88 E C 2.349 178.983 176.600 0.056 0.000 0.992 88 E CA 1.472 57.907 56.400 0.058 0.000 0.804 88 E CB -0.751 28.993 29.700 0.073 0.000 0.741 88 E HN 0.636 nan 8.360 nan 0.000 0.458 89 G N 0.251 109.095 108.800 0.072 0.000 2.418 89 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 89 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 89 G C 1.425 176.371 174.900 0.077 0.000 1.158 89 G CA 0.602 45.739 45.100 0.061 0.000 0.771 89 G HN 0.285 nan 8.290 nan 0.000 0.545 90 F N 1.047 120.987 119.950 -0.016 0.000 2.102 90 F HA 0.008 4.535 4.527 -0.000 0.000 0.298 90 F C 2.427 178.207 175.800 -0.033 0.000 1.105 90 F CA 1.300 59.285 58.000 -0.025 0.000 1.239 90 F CB -0.182 38.790 39.000 -0.048 0.000 0.991 90 F HN 0.041 nan 8.300 nan 0.000 0.474 91 L N -0.111 121.189 121.223 0.128 0.000 2.046 91 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 91 L C 2.830 179.650 176.870 -0.084 0.000 1.077 91 L CA 1.153 55.999 54.840 0.011 0.000 0.747 91 L CB -1.127 40.980 42.059 0.080 0.000 0.896 91 L HN 0.296 nan 8.230 nan 0.000 0.432 92 A N -0.474 122.306 122.820 -0.066 0.000 1.908 92 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 92 A C 2.240 179.782 177.584 -0.071 0.000 1.181 92 A CA 2.131 54.125 52.037 -0.072 0.000 0.627 92 A CB -0.626 18.341 19.000 -0.054 0.000 0.818 92 A HN 0.537 nan 8.150 nan 0.000 0.445 93 Q N -0.661 119.076 119.800 -0.105 0.000 2.046 93 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 93 Q C 2.096 178.023 176.000 -0.122 0.000 0.975 93 Q CA 1.546 57.281 55.803 -0.113 0.000 0.836 93 Q CB -0.238 28.410 28.738 -0.149 0.000 0.896 93 Q HN 0.678 nan 8.270 nan 0.000 0.428 94 L N 0.389 121.479 121.223 -0.221 0.000 2.046 94 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 94 L C 2.130 179.049 176.870 0.082 0.000 1.077 94 L CA 1.140 55.891 54.840 -0.148 0.000 0.747 94 L CB -0.120 41.765 42.059 -0.290 0.000 0.896 94 L HN 0.330 nan 8.230 nan 0.000 0.432 95 L N -0.735 120.528 121.223 0.066 0.000 2.376 95 L HA -0.119 4.221 4.340 -0.000 0.000 0.219 95 L C 2.576 179.574 176.870 0.213 0.000 1.133 95 L CA 0.654 55.618 54.840 0.208 0.000 0.816 95 L CB -0.439 41.653 42.059 0.055 0.000 0.933 95 L HN 0.250 nan 8.230 nan 0.000 0.449 96 R N -0.003 120.554 120.500 0.095 0.000 2.200 96 R HA -0.024 4.316 4.340 -0.000 0.000 0.208 96 R C 2.132 178.465 176.300 0.055 0.000 1.033 96 R CA 0.461 56.595 56.100 0.057 0.000 1.000 96 R CB 0.017 30.325 30.300 0.012 0.000 0.906 96 R HN 0.327 nan 8.270 nan 0.000 0.462 97 R N -1.061 119.490 120.500 0.083 0.000 2.280 97 R HA -0.026 4.314 4.340 -0.000 0.000 0.207 97 R C -0.111 176.238 176.300 0.082 0.000 1.043 97 R CA 0.771 56.913 56.100 0.070 0.000 1.006 97 R CB 0.089 30.433 30.300 0.073 0.000 0.885 97 R HN 0.078 nan 8.270 nan 0.000 0.467 98 Y N 0.046 120.255 120.300 -0.152 0.000 2.544 98 Y HA 0.272 4.822 4.550 -0.000 0.000 0.342 98 Y C -2.504 173.166 175.900 -0.384 0.000 1.062 98 Y CA -2.913 54.953 58.100 -0.390 0.000 1.023 98 Y CB 2.148 40.127 38.460 -0.802 0.000 1.308 98 Y HN -0.204 nan 8.280 nan 0.000 0.457 99 P HA 0.141 nan 4.420 nan 0.000 0.225 99 P C -0.808 176.388 177.300 -0.174 0.000 1.813 99 P CA 0.185 63.067 63.100 -0.362 0.000 1.013 99 P CB -0.904 30.569 31.700 -0.377 0.000 1.961 100 F N 1.280 121.373 119.950 0.240 0.000 2.629 100 F HA -0.050 4.477 4.527 -0.000 0.000 0.369 100 F C 1.855 177.835 175.800 0.300 0.000 1.125 100 F CA 0.777 58.982 58.000 0.343 0.000 1.330 100 F CB 0.164 39.344 39.000 0.300 0.000 1.071 100 F HN 0.164 nan 8.300 nan 0.000 0.595 101 D N 0.708 121.412 120.400 0.506 0.000 2.162 101 D HA -0.153 4.487 4.640 -0.000 0.000 0.203 101 D C -0.342 176.251 176.300 0.488 0.000 0.967 101 D CA 1.617 55.881 54.000 0.440 0.000 0.840 101 D CB 0.138 41.210 40.800 0.453 0.000 0.972 101 D HN 0.404 nan 8.370 nan 0.000 0.482 102 Y N 0.043 120.536 120.300 0.321 0.000 2.482 102 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 102 Y C -1.754 174.285 175.900 0.231 0.000 1.091 102 Y CA -1.059 57.155 58.100 0.190 0.000 1.027 102 Y CB 1.427 39.952 38.460 0.107 0.000 1.306 102 Y HN -0.396 nan 8.280 nan 0.000 0.446 103 V N 7.689 127.602 119.914 -0.002 0.000 2.409 103 V HA 0.444 4.564 4.120 -0.000 0.000 0.290 103 V C -0.236 175.542 176.094 -0.527 0.000 1.017 103 V CA -0.762 61.360 62.300 -0.297 0.000 0.841 103 V CB 1.380 33.094 31.823 -0.182 0.000 1.003 103 V HN 0.670 nan 8.190 nan 0.000 0.426 104 I N 3.737 123.917 120.570 -0.651 0.000 2.365 104 I HA 0.550 4.720 4.170 -0.000 0.000 0.291 104 I C 0.959 176.716 176.117 -0.600 0.000 1.004 104 I CA -0.024 60.903 61.300 -0.622 0.000 1.311 104 I CB 1.517 39.144 38.000 -0.622 0.000 1.401 104 I HN 0.709 nan 8.210 nan 0.000 0.491 105 G N 4.062 112.333 108.800 -0.882 0.000 2.370 105 G HA2 0.548 4.508 3.960 -0.000 0.000 0.317 105 G HA3 0.548 4.508 3.960 -0.000 0.000 0.317 105 G C -0.774 173.586 174.900 -0.901 0.000 1.162 105 G CA -0.201 43.822 45.100 -1.794 0.000 0.922 105 G HN 0.552 nan 8.290 nan 0.000 0.454 106 S N 0.289 115.615 115.700 -0.624 0.000 2.542 106 S HA 0.588 5.058 4.470 -0.000 0.000 0.293 106 S C -0.355 174.040 174.600 -0.343 0.000 1.089 106 S CA -0.551 57.377 58.200 -0.453 0.000 0.961 106 S CB 2.184 65.094 63.200 -0.482 0.000 1.062 106 S HN 0.457 nan 8.310 nan 0.000 0.483 107 V N 2.664 122.439 119.914 -0.231 0.000 2.370 107 V HA 0.351 4.471 4.120 -0.000 0.000 0.279 107 V C -0.275 175.822 176.094 0.005 0.000 1.029 107 V CA -0.272 61.970 62.300 -0.098 0.000 0.870 107 V CB 0.905 32.528 31.823 -0.334 0.000 0.984 107 V HN 1.029 nan 8.190 nan 0.000 0.451 108 H N 2.697 121.959 119.070 0.320 0.000 3.058 108 H HA 0.365 4.921 4.556 -0.000 0.000 0.266 108 H C -0.915 174.441 175.328 0.046 0.000 1.135 108 H CA -0.005 56.166 56.048 0.205 0.000 1.174 108 H CB 0.756 30.653 29.762 0.226 0.000 1.581 108 H HN 0.548 nan 8.280 nan 0.000 0.553 109 Y N 0.629 121.013 120.300 0.141 0.000 2.512 109 Y HA 0.439 4.989 4.550 -0.000 0.000 0.348 109 Y C -0.908 175.052 175.900 0.100 0.000 0.990 109 Y CA -1.051 57.079 58.100 0.051 0.000 1.033 109 Y CB 1.954 40.448 38.460 0.057 0.000 1.259 109 Y HN -0.071 nan 8.280 nan 0.000 0.461 110 L N 3.287 124.618 121.223 0.181 0.000 2.353 110 L HA 0.559 4.899 4.340 -0.000 0.000 0.270 110 L C 0.624 177.667 176.870 0.289 0.000 1.003 110 L CA -0.242 54.724 54.840 0.211 0.000 0.862 110 L CB 0.959 43.120 42.059 0.171 0.000 1.221 110 L HN 0.977 nan 8.230 nan 0.000 0.430 111 G N 3.001 111.977 108.800 0.295 0.000 2.561 111 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.289 111 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.289 111 G C 0.642 175.756 174.900 0.356 0.000 1.169 111 G CA 0.418 45.678 45.100 0.265 0.000 0.980 111 G HN 0.793 nan 8.290 nan 0.000 0.550 112 A N -1.081 121.902 122.820 0.271 0.000 2.345 112 A HA 0.464 4.784 4.320 -0.000 0.000 0.225 112 A C 0.547 178.325 177.584 0.323 0.000 1.243 112 A CA 1.070 53.277 52.037 0.284 0.000 0.875 112 A CB -0.128 18.947 19.000 0.126 0.000 0.929 112 A HN 1.304 nan 8.150 nan 0.000 0.502 113 W N 2.820 124.137 121.300 0.028 0.000 2.332 113 W HA 0.475 5.135 4.660 -0.000 0.000 0.306 113 W C -2.798 173.451 176.519 -0.449 0.000 1.149 113 W CA -3.250 53.975 57.345 -0.199 0.000 1.271 113 W CB 1.219 30.568 29.460 -0.184 0.000 1.243 113 W HN 0.008 nan 8.180 nan 0.000 0.459 114 P HA -0.033 nan 4.420 nan 0.000 0.252 114 P C 1.112 177.855 177.300 -0.928 0.000 1.727 114 P CA 0.103 62.471 63.100 -1.220 0.000 1.134 114 P CB -0.243 30.935 31.700 -0.869 0.000 1.876 115 L N 1.210 121.615 121.223 -1.363 0.000 2.351 115 L HA -0.111 4.229 4.340 -0.000 0.000 0.220 115 L C 0.977 177.591 176.870 -0.425 0.000 1.127 115 L CA 1.777 55.667 54.840 -1.583 0.000 0.786 115 L CB -0.875 40.167 42.059 -1.696 0.000 0.914 115 L HN 0.107 nan 8.230 nan 0.000 0.443 116 D N -2.256 117.986 120.400 -0.262 0.000 2.368 116 D HA -0.061 4.579 4.640 -0.000 0.000 0.218 116 D C 0.458 176.831 176.300 0.122 0.000 1.112 116 D CA -0.267 53.690 54.000 -0.071 0.000 0.834 116 D CB -0.505 40.149 40.800 -0.243 0.000 0.953 116 D HN 0.409 nan 8.370 nan 0.000 0.505 117 H N 2.387 121.499 119.070 0.070 0.000 2.742 117 H HA 0.130 4.686 4.556 -0.000 0.000 0.302 117 H C -1.432 174.003 175.328 0.178 0.000 1.069 117 H CA -1.462 54.636 56.048 0.082 0.000 1.446 117 H CB 1.916 31.709 29.762 0.051 0.000 1.462 117 H HN -0.087 nan 8.280 nan 0.000 0.499 118 P HA -0.142 nan 4.420 nan 0.000 0.218 118 P C 0.558 177.849 177.300 -0.016 0.000 1.148 118 P CA 0.955 64.112 63.100 0.094 0.000 0.822 118 P CB 0.569 32.328 31.700 0.097 0.000 0.784 119 D N -1.329 119.156 120.400 0.142 0.000 2.371 119 D HA -0.083 4.557 4.640 -0.000 0.000 0.221 119 D C 0.979 176.916 176.300 -0.604 0.000 0.986 119 D CA 0.922 54.751 54.000 -0.284 0.000 0.899 119 D CB -0.271 40.247 40.800 -0.470 0.000 0.902 119 D HN 0.437 nan 8.370 nan 0.000 0.530 120 H N -0.275 118.807 119.070 0.021 0.000 2.885 120 H HA 0.083 4.639 4.556 -0.000 0.000 0.254 120 H C 1.456 176.853 175.328 0.116 0.000 1.185 120 H CA 0.049 56.123 56.048 0.042 0.000 1.029 120 H CB 0.398 30.218 29.762 0.096 0.000 1.743 120 H HN 0.329 nan 8.280 nan 0.000 0.632 121 Q N 0.381 120.187 119.800 0.010 0.000 2.364 121 Q HA -0.096 4.244 4.340 -0.000 0.000 0.209 121 Q C 1.654 177.766 176.000 0.187 0.000 0.977 121 Q CA 1.464 57.268 55.803 0.002 0.000 0.885 121 Q CB -0.316 27.918 28.738 -0.839 0.000 0.941 121 Q HN 0.445 nan 8.270 nan 0.000 0.464 122 E N 2.098 122.357 120.200 0.098 0.000 2.265 122 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 122 E C 1.634 178.344 176.600 0.184 0.000 0.996 122 E CA 1.314 57.796 56.400 0.135 0.000 0.832 122 E CB -0.570 29.196 29.700 0.109 0.000 0.756 122 E HN 0.619 nan 8.360 nan 0.000 0.491 123 E N -0.706 119.521 120.200 0.045 0.000 2.204 123 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 123 E C 1.432 177.891 176.600 -0.235 0.000 0.990 123 E CA 0.998 57.244 56.400 -0.256 0.000 0.821 123 E CB -0.592 28.523 29.700 -0.975 0.000 0.750 123 E HN 0.760 nan 8.360 nan 0.000 0.477 124 Y N -0.284 119.994 120.300 -0.036 0.000 2.333 124 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 124 Y C 2.224 178.119 175.900 -0.009 0.000 1.144 124 Y CA 1.159 59.222 58.100 -0.061 0.000 1.228 124 Y CB -0.450 37.806 38.460 -0.340 0.000 0.985 124 Y HN 0.179 nan 8.280 nan 0.000 0.542 125 A N -1.528 121.385 122.820 0.155 0.000 2.067 125 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 125 A C 1.217 178.707 177.584 -0.157 0.000 1.158 125 A CA 1.085 53.117 52.037 -0.008 0.000 0.661 125 A CB -0.938 17.993 19.000 -0.115 0.000 0.801 125 A HN 0.656 nan 8.150 nan 0.000 0.452 126 W N 0.054 121.294 121.300 -0.100 0.000 3.278 126 W HA 0.272 4.932 4.660 -0.000 0.000 0.308 126 W C 0.669 177.112 176.519 -0.128 0.000 1.253 126 W CA -0.350 56.920 57.345 -0.124 0.000 1.759 126 W CB 0.433 29.779 29.460 -0.190 0.000 1.093 126 W HN -0.015 nan 8.180 nan 0.000 0.648 127 R N 0.698 121.238 120.500 0.066 0.000 2.732 127 R HA 0.229 4.569 4.340 -0.000 0.000 0.278 127 R C -1.118 175.238 176.300 0.093 0.000 0.976 127 R CA -0.829 55.294 56.100 0.038 0.000 0.963 127 R CB 1.272 31.546 30.300 -0.044 0.000 1.150 127 R HN -0.133 nan 8.270 nan 0.000 0.478 128 D N 1.451 121.912 120.400 0.102 0.000 2.325 128 D HA 0.023 4.663 4.640 -0.000 0.000 0.251 128 D C 1.112 177.520 176.300 0.181 0.000 1.196 128 D CA -0.379 53.696 54.000 0.125 0.000 0.866 128 D CB 0.808 41.673 40.800 0.109 0.000 1.101 128 D HN 0.288 nan 8.370 nan 0.000 0.476 129 L N 4.926 126.285 121.223 0.226 0.000 2.043 129 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 129 L C 2.025 179.126 176.870 0.385 0.000 1.075 129 L CA 1.898 56.938 54.840 0.334 0.000 0.752 129 L CB -0.544 41.730 42.059 0.359 0.000 0.891 129 L HN 0.540 nan 8.230 nan 0.000 0.432 130 K N -1.043 119.523 120.400 0.276 0.000 2.097 130 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 130 K C 1.948 178.707 176.600 0.266 0.000 1.049 130 K CA 1.320 57.762 56.287 0.259 0.000 0.933 130 K CB 0.037 32.638 32.500 0.168 0.000 0.717 130 K HN 0.272 nan 8.250 nan 0.000 0.442 131 E N 0.162 120.489 120.200 0.212 0.000 2.106 131 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 131 E C 2.045 178.758 176.600 0.189 0.000 0.984 131 E CA 0.867 57.376 56.400 0.181 0.000 0.806 131 E CB -0.244 29.540 29.700 0.139 0.000 0.750 131 E HN 0.123 nan 8.360 nan 0.000 0.458 132 V N 0.695 120.728 119.914 0.199 0.000 2.295 132 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 132 V C 2.128 178.242 176.094 0.034 0.000 1.049 132 V CA 1.660 64.037 62.300 0.129 0.000 1.024 132 V CB -0.618 31.276 31.823 0.118 0.000 0.648 132 V HN 0.119 nan 8.190 nan 0.000 0.447 133 F N 0.130 120.104 119.950 0.040 0.000 2.146 133 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 133 F C 2.631 178.397 175.800 -0.058 0.000 1.096 133 F CA 1.993 59.910 58.000 -0.138 0.000 1.275 133 F CB -0.416 38.558 39.000 -0.044 0.000 1.008 133 F HN -0.048 nan 8.300 nan 0.000 0.480 134 R N 0.558 121.247 120.500 0.314 0.000 2.080 134 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 134 R C 2.364 178.804 176.300 0.234 0.000 1.137 134 R CA 1.611 57.894 56.100 0.306 0.000 0.943 134 R CB -0.626 29.817 30.300 0.238 0.000 0.846 134 R HN 0.257 nan 8.270 nan 0.000 0.431 135 A N -0.113 122.812 122.820 0.175 0.000 1.908 135 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 135 A C 2.067 179.725 177.584 0.123 0.000 1.181 135 A CA 1.471 53.594 52.037 0.144 0.000 0.627 135 A CB -0.952 18.130 19.000 0.136 0.000 0.818 135 A HN 0.629 nan 8.150 nan 0.000 0.445 136 Y N -0.654 119.614 120.300 -0.053 0.000 2.145 136 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 136 Y C 1.958 177.857 175.900 -0.002 0.000 1.145 136 Y CA 2.040 60.064 58.100 -0.127 0.000 1.148 136 Y CB -0.402 37.825 38.460 -0.389 0.000 0.981 136 Y HN 0.292 nan 8.280 nan 0.000 0.507 137 F N 0.443 120.534 119.950 0.235 0.000 2.293 137 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 137 F C 2.392 178.225 175.800 0.054 0.000 1.086 137 F CA 1.343 59.434 58.000 0.153 0.000 1.375 137 F CB -1.037 38.094 39.000 0.219 0.000 1.045 137 F HN 0.178 nan 8.300 nan 0.000 0.516 138 Q N -0.253 119.687 119.800 0.234 0.000 2.167 138 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 138 Q C 2.055 178.110 176.000 0.092 0.000 0.970 138 Q CA 1.105 56.996 55.803 0.147 0.000 0.855 138 Q CB -0.087 28.733 28.738 0.136 0.000 0.911 138 Q HN 0.288 nan 8.270 nan 0.000 0.438 139 E N 0.009 120.241 120.200 0.053 0.000 2.107 139 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 139 E C 2.139 178.728 176.600 -0.019 0.000 0.982 139 E CA 0.717 57.164 56.400 0.079 0.000 0.809 139 E CB -0.067 29.649 29.700 0.027 0.000 0.756 139 E HN 0.157 nan 8.360 nan 0.000 0.459 140 V N 1.560 121.414 119.914 -0.101 0.000 2.407 140 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 140 V C 2.469 178.504 176.094 -0.098 0.000 1.055 140 V CA 1.943 64.178 62.300 -0.109 0.000 1.049 140 V CB -0.437 31.400 31.823 0.023 0.000 0.662 140 V HN 0.302 nan 8.190 nan 0.000 0.455 141 E N 0.475 120.659 120.200 -0.025 0.000 2.077 141 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 141 E C 2.239 178.771 176.600 -0.113 0.000 0.989 141 E CA 1.536 57.914 56.400 -0.035 0.000 0.800 141 E CB -0.058 29.654 29.700 0.018 0.000 0.746 141 E HN 0.593 nan 8.360 nan 0.000 0.452 142 K N 0.104 120.421 120.400 -0.140 0.000 2.057 142 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 142 K C 2.181 178.384 176.600 -0.662 0.000 1.049 142 K CA 1.137 57.290 56.287 -0.223 0.000 0.931 142 K CB -0.164 32.356 32.500 0.033 0.000 0.714 142 K HN 0.154 nan 8.250 nan 0.000 0.440 143 A N 1.478 123.672 122.820 -1.043 0.000 1.933 143 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 143 A C 2.350 179.755 177.584 -0.298 0.000 1.175 143 A CA 1.787 53.190 52.037 -1.058 0.000 0.628 143 A CB -0.655 17.950 19.000 -0.659 0.000 0.814 143 A HN 0.335 nan 8.150 nan 0.000 0.444 144 A N -0.544 122.156 122.820 -0.201 0.000 2.015 144 A HA -0.091 4.229 4.320 -0.000 0.000 0.219 144 A C 2.094 179.629 177.584 -0.081 0.000 1.163 144 A CA 1.165 53.157 52.037 -0.074 0.000 0.646 144 A CB -0.296 18.673 19.000 -0.052 0.000 0.806 144 A HN 0.496 nan 8.150 nan 0.000 0.448 145 R N -0.058 120.367 120.500 -0.125 0.000 2.334 145 R HA 0.042 4.382 4.340 -0.000 0.000 0.216 145 R C 1.868 178.107 176.300 -0.101 0.000 0.905 145 R CA 0.829 56.876 56.100 -0.089 0.000 1.064 145 R CB -0.070 30.192 30.300 -0.063 0.000 1.046 145 R HN 0.665 nan 8.270 nan 0.000 0.508 146 S N -0.087 115.516 115.700 -0.160 0.000 2.453 146 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 146 S C 1.586 176.075 174.600 -0.185 0.000 1.005 146 S CA 0.788 58.898 58.200 -0.149 0.000 0.949 146 S CB 0.023 63.120 63.200 -0.171 0.000 0.774 146 S HN 0.453 nan 8.310 nan 0.000 0.510 147 G N 0.916 109.596 108.800 -0.200 0.000 2.155 147 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.257 147 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.257 147 G C 0.472 175.186 174.900 -0.310 0.000 0.983 147 G CA 0.634 45.622 45.100 -0.187 0.000 0.676 147 G HN 0.570 nan 8.290 nan 0.000 0.528 148 L N -1.754 119.109 121.223 -0.599 0.000 2.513 148 L HA 0.443 4.783 4.340 -0.000 0.000 0.222 148 L C 0.757 177.065 176.870 -0.936 0.000 1.096 148 L CA 0.152 54.462 54.840 -0.883 0.000 0.857 148 L CB 0.022 41.272 42.059 -1.349 0.000 1.026 148 L HN 0.172 nan 8.230 nan 0.000 0.469 149 F N -2.725 117.105 119.950 -0.200 0.000 2.598 149 F HA 0.355 4.882 4.527 -0.000 0.000 0.327 149 F C 1.118 176.755 175.800 -0.271 0.000 1.057 149 F CA -0.996 56.833 58.000 -0.285 0.000 0.957 149 F CB 0.841 39.714 39.000 -0.212 0.000 1.278 149 F HN -0.207 nan 8.300 nan 0.000 0.484 150 H N -0.169 118.898 119.070 -0.005 0.000 2.486 150 H HA 0.631 5.187 4.556 -0.000 0.000 0.287 150 H C 0.097 175.433 175.328 0.013 0.000 1.010 150 H CA 0.613 56.585 56.048 -0.127 0.000 1.324 150 H CB 0.597 29.967 29.762 -0.654 0.000 1.446 150 H HN 0.583 nan 8.280 nan 0.000 0.537 151 A N 0.479 123.343 122.820 0.073 0.000 2.594 151 A HA 0.499 4.819 4.320 -0.000 0.000 0.291 151 A C -1.519 176.044 177.584 -0.036 0.000 1.105 151 A CA -0.669 51.441 52.037 0.123 0.000 0.694 151 A CB 1.429 20.568 19.000 0.232 0.000 1.291 151 A HN 0.017 nan 8.150 nan 0.000 0.410 152 I N 1.878 122.445 120.570 -0.005 0.000 2.336 152 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 152 I C 1.101 177.153 176.117 -0.108 0.000 0.991 152 I CA -0.057 61.182 61.300 -0.103 0.000 1.227 152 I CB 0.618 38.601 38.000 -0.027 0.000 1.366 152 I HN 0.804 nan 8.210 nan 0.000 0.466 153 G N 4.697 113.333 108.800 -0.274 0.000 2.467 153 G HA2 0.227 4.186 3.960 -0.000 0.000 0.257 153 G HA3 0.227 4.186 3.960 -0.000 0.000 0.257 153 G C 0.014 174.659 174.900 -0.425 0.000 1.227 153 G CA -0.317 44.534 45.100 -0.416 0.000 0.835 153 G HN 0.932 nan 8.290 nan 0.000 0.556 154 H N -0.227 118.889 119.070 0.077 0.000 1.661 154 H HA -0.198 4.358 4.556 -0.000 0.000 0.319 154 H C 1.112 176.468 175.328 0.046 0.000 0.783 154 H CA 0.412 56.421 56.048 -0.066 0.000 1.065 154 H CB -1.300 28.117 29.762 -0.575 0.000 1.497 154 H HN 0.397 nan 8.280 nan 0.000 0.257 155 L N 1.197 122.610 121.223 0.316 0.000 2.051 155 L HA -0.201 4.139 4.340 -0.000 0.000 0.214 155 L C 1.396 178.633 176.870 0.611 0.000 1.076 155 L CA 2.534 57.637 54.840 0.438 0.000 0.758 155 L CB -0.306 41.968 42.059 0.359 0.000 0.890 155 L HN 0.871 nan 8.230 nan 0.000 0.433 156 D N -1.282 119.411 120.400 0.489 0.000 3.058 156 D HA 0.009 4.649 4.640 -0.000 0.000 0.272 156 D C 1.664 178.034 176.300 0.117 0.000 1.350 156 D CA -0.303 53.963 54.000 0.442 0.000 0.863 156 D CB -0.529 40.641 40.800 0.616 0.000 1.064 156 D HN 0.249 nan 8.370 nan 0.000 0.488 157 L N 0.739 121.783 121.223 -0.298 0.000 2.137 157 L HA -0.061 4.279 4.340 -0.000 0.000 0.213 157 L C -0.896 175.647 176.870 -0.546 0.000 1.085 157 L CA 1.946 56.428 54.840 -0.595 0.000 0.760 157 L CB -1.121 40.465 42.059 -0.787 0.000 0.893 157 L HN 0.054 nan 8.230 nan 0.000 0.434 158 P HA -0.202 nan 4.420 nan 0.000 0.223 158 P C 0.878 177.984 177.300 -0.324 0.000 1.144 158 P CA 1.515 64.168 63.100 -0.746 0.000 0.783 158 P CB -0.213 30.534 31.700 -1.589 0.000 0.771 159 K N -0.007 120.383 120.400 -0.017 0.000 2.487 159 K HA 0.007 4.326 4.320 -0.000 0.000 0.192 159 K C 1.826 178.426 176.600 0.000 0.000 1.027 159 K CA 0.306 56.695 56.287 0.170 0.000 1.054 159 K CB -0.251 32.430 32.500 0.302 0.000 0.824 159 K HN -0.070 nan 8.250 nan 0.000 0.510 160 K N 0.964 121.285 120.400 -0.131 0.000 2.097 160 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 160 K C 0.515 176.836 176.600 -0.464 0.000 1.052 160 K CA 1.828 57.906 56.287 -0.349 0.000 0.932 160 K CB -0.196 31.874 32.500 -0.717 0.000 0.716 160 K HN 0.265 nan 8.250 nan 0.000 0.455 161 F N -0.514 119.419 119.950 -0.029 0.000 2.692 161 F HA 0.262 4.789 4.527 -0.000 0.000 0.303 161 F C 1.413 177.165 175.800 -0.081 0.000 1.114 161 F CA 0.462 58.450 58.000 -0.021 0.000 1.361 161 F CB 0.773 39.782 39.000 0.014 0.000 1.063 161 F HN 0.364 nan 8.300 nan 0.000 0.550 162 G N -0.672 108.139 108.800 0.017 0.000 2.195 162 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.224 162 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.224 162 G C -0.127 174.700 174.900 -0.121 0.000 0.990 162 G CA -0.527 44.528 45.100 -0.075 0.000 0.639 162 G HN 0.457 nan 8.290 nan 0.000 0.514 163 H N 1.454 120.515 119.070 -0.014 0.000 3.015 163 H HA 0.625 5.181 4.556 -0.000 0.000 0.268 163 H C 0.937 176.368 175.328 0.173 0.000 1.113 163 H CA 0.320 56.400 56.048 0.052 0.000 1.479 163 H CB 0.420 30.176 29.762 -0.010 0.000 1.493 163 H HN 0.297 nan 8.280 nan 0.000 0.486 164 R N 2.722 123.334 120.500 0.186 0.000 2.832 164 R HA 0.545 4.885 4.340 -0.000 0.000 0.271 164 R C -0.633 175.684 176.300 0.028 0.000 0.996 164 R CA -0.990 55.175 56.100 0.109 0.000 0.977 164 R CB 2.114 32.440 30.300 0.043 0.000 1.168 164 R HN 0.417 nan 8.270 nan 0.000 0.482 165 L N 1.622 122.765 121.223 -0.133 0.000 2.313 165 L HA 0.535 4.875 4.340 -0.000 0.000 0.268 165 L C -2.040 174.778 176.870 -0.088 0.000 1.010 165 L CA -2.204 52.550 54.840 -0.143 0.000 0.814 165 L CB 1.620 43.480 42.059 -0.331 0.000 1.304 165 L HN 0.299 nan 8.230 nan 0.000 0.441 166 P HA 0.089 nan 4.420 nan 0.000 0.272 166 P C 0.172 177.454 177.300 -0.029 0.000 1.223 166 P CA -0.238 62.848 63.100 -0.024 0.000 0.784 166 P CB 0.684 32.380 31.700 -0.007 0.000 0.923 167 E N 0.869 121.060 120.200 -0.014 0.000 2.049 167 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 167 E C 1.660 178.256 176.600 -0.007 0.000 1.007 167 E CA 1.399 57.794 56.400 -0.008 0.000 0.809 167 E CB -0.063 29.638 29.700 0.001 0.000 0.749 167 E HN 0.611 nan 8.360 nan 0.000 0.450 168 E N 0.085 120.283 120.200 -0.002 0.000 2.118 168 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 168 E C 1.969 178.572 176.600 0.005 0.000 0.992 168 E CA 1.016 57.417 56.400 0.002 0.000 0.804 168 E CB -0.042 29.662 29.700 0.006 0.000 0.741 168 E HN 0.245 nan 8.360 nan 0.000 0.458 169 A N 0.989 123.810 122.820 0.002 0.000 1.873 169 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 169 A C 2.121 179.713 177.584 0.014 0.000 1.186 169 A CA 1.128 53.172 52.037 0.011 0.000 0.616 169 A CB -0.677 18.323 19.000 0.001 0.000 0.823 169 A HN 0.353 nan 8.150 nan 0.000 0.442 170 L N -0.139 121.069 121.223 -0.025 0.000 2.012 170 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 170 L C 2.338 179.212 176.870 0.006 0.000 1.073 170 L CA 1.788 56.627 54.840 -0.002 0.000 0.748 170 L CB -0.542 41.496 42.059 -0.035 0.000 0.891 170 L HN 0.412 nan 8.230 nan 0.000 0.431 171 L N -0.688 120.526 121.223 -0.014 0.000 2.017 171 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 171 L C 2.620 179.464 176.870 -0.043 0.000 1.073 171 L CA 1.832 56.650 54.840 -0.037 0.000 0.745 171 L CB -0.561 41.488 42.059 -0.017 0.000 0.894 171 L HN 0.448 nan 8.230 nan 0.000 0.432 172 E N 0.415 120.611 120.200 -0.006 0.000 2.051 172 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 172 E C 2.328 178.942 176.600 0.023 0.000 0.991 172 E CA 1.145 57.551 56.400 0.010 0.000 0.799 172 E CB -0.038 29.680 29.700 0.031 0.000 0.748 172 E HN 0.449 nan 8.360 nan 0.000 0.449 173 L N 0.092 121.359 121.223 0.073 0.000 2.141 173 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 173 L C 2.473 179.345 176.870 0.003 0.000 1.094 173 L CA 0.879 55.831 54.840 0.186 0.000 0.763 173 L CB -0.266 42.050 42.059 0.429 0.000 0.908 173 L HN 0.209 nan 8.230 nan 0.000 0.437 174 A N -0.655 121.928 122.820 -0.395 0.000 2.123 174 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 174 A C 2.052 179.417 177.584 -0.364 0.000 1.152 174 A CA 0.745 52.247 52.037 -0.892 0.000 0.728 174 A CB -0.143 18.245 19.000 -1.021 0.000 0.814 174 A HN 0.309 nan 8.150 nan 0.000 0.464 175 E N 1.133 121.227 120.200 -0.177 0.000 2.049 175 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 175 E C -0.765 175.798 176.600 -0.063 0.000 1.007 175 E CA 2.399 58.743 56.400 -0.092 0.000 0.809 175 E CB -1.091 28.582 29.700 -0.046 0.000 0.749 175 E HN 0.425 nan 8.360 nan 0.000 0.450 176 P HA -0.108 nan 4.420 nan 0.000 0.216 176 P C 0.949 178.240 177.300 -0.014 0.000 1.150 176 P CA 2.191 65.287 63.100 -0.008 0.000 0.837 176 P CB -0.174 31.541 31.700 0.025 0.000 0.786 177 A N -0.690 122.114 122.820 -0.027 0.000 1.898 177 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 177 A C 2.184 179.749 177.584 -0.031 0.000 1.181 177 A CA 1.326 53.355 52.037 -0.013 0.000 0.620 177 A CB -1.606 17.406 19.000 0.020 0.000 0.819 177 A HN 0.109 nan 8.150 nan 0.000 0.442 178 L N -1.162 120.024 121.223 -0.062 0.000 2.093 178 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 178 L C 2.846 179.699 176.870 -0.029 0.000 1.085 178 L CA 1.191 56.007 54.840 -0.040 0.000 0.755 178 L CB -0.413 41.615 42.059 -0.051 0.000 0.904 178 L HN 0.350 nan 8.230 nan 0.000 0.435 179 R N -0.187 120.296 120.500 -0.030 0.000 2.092 179 R HA -0.112 4.227 4.340 -0.000 0.000 0.231 179 R C 2.435 178.722 176.300 -0.022 0.000 1.119 179 R CA 1.268 57.354 56.100 -0.023 0.000 0.970 179 R CB -0.415 29.873 30.300 -0.019 0.000 0.864 179 R HN 0.340 nan 8.270 nan 0.000 0.440 180 A N 0.604 123.412 122.820 -0.020 0.000 1.898 180 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 180 A C 2.324 179.895 177.584 -0.022 0.000 1.181 180 A CA 1.214 53.238 52.037 -0.021 0.000 0.620 180 A CB -0.473 18.513 19.000 -0.024 0.000 0.819 180 A HN 0.108 nan 8.150 nan 0.000 0.442 181 V N -0.126 119.777 119.914 -0.019 0.000 2.343 181 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 181 V C 3.049 179.123 176.094 -0.034 0.000 1.051 181 V CA 1.979 64.271 62.300 -0.014 0.000 1.036 181 V CB -1.164 30.659 31.823 -0.001 0.000 0.654 181 V HN 0.619 nan 8.190 nan 0.000 0.451 182 A N -0.359 122.438 122.820 -0.039 0.000 1.873 182 A HA -0.232 4.088 4.320 -0.000 0.000 0.215 182 A C 2.159 179.714 177.584 -0.049 0.000 1.186 182 A CA 1.832 53.836 52.037 -0.055 0.000 0.616 182 A CB -0.472 18.503 19.000 -0.042 0.000 0.823 182 A HN 0.618 nan 8.150 nan 0.000 0.442 183 E N -0.339 119.841 120.200 -0.033 0.000 2.150 183 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 183 E C 1.980 178.568 176.600 -0.021 0.000 0.985 183 E CA 0.897 57.282 56.400 -0.025 0.000 0.814 183 E CB -0.217 29.471 29.700 -0.019 0.000 0.752 183 E HN 0.604 nan 8.360 nan 0.000 0.466 184 A N 0.199 123.008 122.820 -0.018 0.000 2.208 184 A HA 0.248 4.568 4.320 -0.000 0.000 0.209 184 A C 1.720 179.309 177.584 0.009 0.000 1.161 184 A CA 0.745 52.779 52.037 -0.006 0.000 0.782 184 A CB -0.253 18.743 19.000 -0.006 0.000 0.816 184 A HN 0.319 nan 8.150 nan 0.000 0.477 185 G N -1.498 107.290 108.800 -0.020 0.000 2.147 185 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 185 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 185 G C -0.032 174.861 174.900 -0.011 0.000 1.005 185 G CA 0.408 45.486 45.100 -0.037 0.000 0.713 185 G HN 0.354 nan 8.290 nan 0.000 0.515 186 L N -0.697 120.535 121.223 0.014 0.000 2.456 186 L HA 0.796 5.136 4.340 -0.000 0.000 0.257 186 L C 0.809 177.686 176.870 0.010 0.000 1.162 186 L CA -0.310 54.610 54.840 0.134 0.000 0.808 186 L CB 0.405 42.538 42.059 0.124 0.000 1.136 186 L HN 0.102 nan 8.230 nan 0.000 0.466 187 F N 0.169 120.195 119.950 0.127 0.000 2.518 187 F HA 0.588 5.115 4.527 -0.000 0.000 0.338 187 F C -0.215 175.652 175.800 0.112 0.000 1.065 187 F CA -0.757 57.319 58.000 0.127 0.000 1.012 187 F CB 1.075 40.211 39.000 0.226 0.000 1.297 187 F HN 0.048 nan 8.300 nan 0.000 0.489 188 L N 0.925 122.326 121.223 0.297 0.000 2.322 188 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 188 L C -1.001 176.002 176.870 0.221 0.000 1.014 188 L CA -0.877 54.083 54.840 0.201 0.000 0.815 188 L CB 1.620 43.762 42.059 0.138 0.000 1.247 188 L HN 0.503 nan 8.230 nan 0.000 0.421 189 D N 2.658 123.174 120.400 0.194 0.000 2.338 189 D HA 0.155 4.795 4.640 -0.000 0.000 0.255 189 D C -0.619 175.809 176.300 0.214 0.000 1.237 189 D CA -0.119 54.016 54.000 0.225 0.000 0.883 189 D CB 0.996 41.902 40.800 0.176 0.000 1.087 189 D HN 0.069 nan 8.370 nan 0.000 0.485 190 V N 5.887 125.912 119.914 0.184 0.000 2.304 190 V HA 0.164 4.284 4.120 -0.000 0.000 0.262 190 V C 0.447 176.651 176.094 0.183 0.000 1.061 190 V CA -0.804 61.582 62.300 0.143 0.000 0.872 190 V CB 0.333 32.174 31.823 0.030 0.000 1.077 190 V HN 0.566 nan 8.190 nan 0.000 0.480 191 N N 3.331 122.199 118.700 0.279 0.000 2.426 191 N HA 0.103 4.843 4.740 -0.000 0.000 0.257 191 N C 1.237 176.931 175.510 0.307 0.000 1.002 191 N CA 0.050 53.300 53.050 0.332 0.000 0.942 191 N CB 1.978 40.740 38.487 0.458 0.000 1.112 191 N HN 0.710 nan 8.380 nan 0.000 0.499 192 T N 0.239 114.967 114.554 0.290 0.000 3.148 192 T HA 0.084 4.434 4.350 -0.000 0.000 0.253 192 T C 1.535 176.396 174.700 0.268 0.000 1.134 192 T CA 0.444 62.727 62.100 0.306 0.000 1.051 192 T CB 0.059 69.206 68.868 0.465 0.000 0.959 192 T HN 0.377 nan 8.240 nan 0.000 0.525 193 A N 1.421 124.372 122.820 0.217 0.000 2.067 193 A HA 0.314 4.634 4.320 -0.000 0.000 0.219 193 A C 2.564 180.154 177.584 0.010 0.000 1.158 193 A CA 1.123 53.226 52.037 0.110 0.000 0.661 193 A CB -1.397 17.713 19.000 0.184 0.000 0.801 193 A HN 0.598 nan 8.150 nan 0.000 0.452 194 G N 0.016 108.722 108.800 -0.158 0.000 2.450 194 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.220 194 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.220 194 G C 1.423 176.171 174.900 -0.254 0.000 1.130 194 G CA 1.038 45.762 45.100 -0.627 0.000 0.760 194 G HN 0.474 nan 8.290 nan 0.000 0.557 195 L N -0.471 120.715 121.223 -0.062 0.000 2.291 195 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 195 L C 2.811 179.711 176.870 0.051 0.000 1.120 195 L CA 0.486 55.362 54.840 0.060 0.000 0.799 195 L CB -0.084 42.126 42.059 0.251 0.000 0.925 195 L HN 0.159 nan 8.230 nan 0.000 0.446 196 R N -0.673 119.791 120.500 -0.059 0.000 2.300 196 R HA 0.122 4.462 4.340 -0.000 0.000 0.199 196 R C 0.316 176.557 176.300 -0.099 0.000 0.920 196 R CA -0.071 55.940 56.100 -0.150 0.000 1.046 196 R CB 0.276 30.360 30.300 -0.359 0.000 0.984 196 R HN 0.185 nan 8.270 nan 0.000 0.493 197 R N 0.094 120.539 120.500 -0.093 0.000 2.797 197 R HA 0.268 4.608 4.340 -0.000 0.000 0.251 197 R C -1.910 174.352 176.300 -0.063 0.000 1.107 197 R CA -2.647 53.403 56.100 -0.084 0.000 1.084 197 R CB -0.509 29.712 30.300 -0.132 0.000 1.205 197 R HN -0.273 nan 8.270 nan 0.000 0.515 198 P HA -0.093 nan 4.420 nan 0.000 0.221 198 P C 0.829 178.104 177.300 -0.042 0.000 1.145 198 P CA 1.566 64.659 63.100 -0.011 0.000 0.795 198 P CB 0.098 31.827 31.700 0.049 0.000 0.775 199 A N 0.248 123.018 122.820 -0.084 0.000 2.019 199 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 199 A C 1.058 178.590 177.584 -0.086 0.000 1.164 199 A CA 1.028 53.008 52.037 -0.094 0.000 0.644 199 A CB -1.084 17.816 19.000 -0.167 0.000 0.805 199 A HN 0.143 nan 8.150 nan 0.000 0.449 200 K N -0.297 120.053 120.400 -0.083 0.000 3.177 200 K HA -0.207 4.113 4.320 -0.000 0.000 0.266 200 K C -0.224 176.346 176.600 -0.050 0.000 0.937 200 K CA 1.226 57.485 56.287 -0.046 0.000 0.702 200 K CB -1.274 31.216 32.500 -0.017 0.000 1.365 200 K HN 0.850 nan 8.250 nan 0.000 0.466 201 E N -0.158 119.979 120.200 -0.105 0.000 2.378 201 E HA 0.217 4.567 4.350 -0.000 0.000 0.283 201 E C -0.421 176.070 176.600 -0.182 0.000 0.979 201 E CA -0.693 55.652 56.400 -0.092 0.000 0.795 201 E CB 1.751 31.412 29.700 -0.065 0.000 1.221 201 E HN 0.110 nan 8.360 nan 0.000 0.428 202 V N 1.137 120.999 119.914 -0.087 0.000 3.096 202 V HA 0.298 4.418 4.120 -0.000 0.000 0.306 202 V C -0.682 175.374 176.094 -0.063 0.000 1.088 202 V CA 0.011 62.267 62.300 -0.075 0.000 1.129 202 V CB 0.020 31.867 31.823 0.041 0.000 1.014 202 V HN 0.518 nan 8.190 nan 0.000 0.486 203 Y N 4.314 124.689 120.300 0.124 0.000 2.326 203 Y HA 0.612 5.162 4.550 -0.000 0.000 0.337 203 Y C -1.936 174.053 175.900 0.149 0.000 1.023 203 Y CA -2.498 55.694 58.100 0.154 0.000 1.143 203 Y CB 1.310 39.891 38.460 0.201 0.000 1.183 203 Y HN 0.567 nan 8.280 nan 0.000 0.485 204 P HA 0.345 nan 4.420 nan 0.000 0.283 204 P C -0.756 176.664 177.300 0.200 0.000 1.278 204 P CA -0.604 62.676 63.100 0.300 0.000 0.834 204 P CB 1.311 33.169 31.700 0.263 0.000 1.150 205 A N 1.875 124.809 122.820 0.189 0.000 2.507 205 A HA 0.146 4.466 4.320 -0.000 0.000 0.235 205 A C -1.306 176.344 177.584 0.110 0.000 1.070 205 A CA -0.552 51.559 52.037 0.124 0.000 0.768 205 A CB -1.478 17.592 19.000 0.116 0.000 1.011 205 A HN 0.399 nan 8.150 nan 0.000 0.502 206 P HA -0.234 nan 4.420 nan 0.000 0.216 206 P C 1.664 179.019 177.300 0.092 0.000 1.154 206 P CA 2.511 65.667 63.100 0.093 0.000 0.865 206 P CB 0.089 31.831 31.700 0.070 0.000 0.789 207 A N -0.832 122.030 122.820 0.071 0.000 1.908 207 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 207 A C 2.199 179.820 177.584 0.062 0.000 1.181 207 A CA 1.510 53.580 52.037 0.055 0.000 0.627 207 A CB -1.615 17.408 19.000 0.038 0.000 0.818 207 A HN 0.132 nan 8.150 nan 0.000 0.445 208 L N -0.858 120.413 121.223 0.080 0.000 2.093 208 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 208 L C 2.484 179.422 176.870 0.113 0.000 1.085 208 L CA 0.779 55.666 54.840 0.078 0.000 0.755 208 L CB -0.498 41.620 42.059 0.099 0.000 0.904 208 L HN 0.358 nan 8.230 nan 0.000 0.435 209 L N -0.592 120.724 121.223 0.155 0.000 2.131 209 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 209 L C 2.816 179.858 176.870 0.287 0.000 1.092 209 L CA 1.120 56.111 54.840 0.252 0.000 0.759 209 L CB -0.410 41.804 42.059 0.258 0.000 0.903 209 L HN 0.210 nan 8.230 nan 0.000 0.435 210 R N -0.475 120.117 120.500 0.154 0.000 2.081 210 R HA -0.176 4.164 4.340 -0.000 0.000 0.235 210 R C 2.410 178.725 176.300 0.025 0.000 1.131 210 R CA 1.125 57.261 56.100 0.059 0.000 0.960 210 R CB -0.281 30.037 30.300 0.031 0.000 0.856 210 R HN 0.111 nan 8.270 nan 0.000 0.436 211 R N 1.207 121.733 120.500 0.043 0.000 2.075 211 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 211 R C 1.942 178.263 176.300 0.036 0.000 1.126 211 R CA 1.778 57.889 56.100 0.019 0.000 0.963 211 R CB -0.700 29.605 30.300 0.007 0.000 0.858 211 R HN 0.219 nan 8.270 nan 0.000 0.435 212 A N 0.738 123.616 122.820 0.097 0.000 1.933 212 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 212 A C 2.277 179.953 177.584 0.154 0.000 1.175 212 A CA 1.540 53.658 52.037 0.136 0.000 0.628 212 A CB -0.616 18.506 19.000 0.204 0.000 0.814 212 A HN 0.386 nan 8.150 nan 0.000 0.444 213 R N -0.498 120.081 120.500 0.132 0.000 2.083 213 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 213 R C 2.109 178.327 176.300 -0.137 0.000 1.137 213 R CA 1.953 57.933 56.100 -0.200 0.000 0.951 213 R CB -0.265 29.579 30.300 -0.760 0.000 0.851 213 R HN 0.490 nan 8.270 nan 0.000 0.434 214 E N 0.588 120.730 120.200 -0.097 0.000 2.153 214 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 214 E C 1.760 178.334 176.600 -0.044 0.000 0.988 214 E CA 1.021 57.378 56.400 -0.073 0.000 0.811 214 E CB -0.105 29.562 29.700 -0.055 0.000 0.746 214 E HN 0.398 nan 8.360 nan 0.000 0.466 215 L N -1.295 119.914 121.223 -0.023 0.000 2.554 215 L HA 0.176 4.516 4.340 -0.000 0.000 0.226 215 L C 1.304 178.160 176.870 -0.024 0.000 1.137 215 L CA 0.408 55.236 54.840 -0.020 0.000 0.863 215 L CB -0.099 41.952 42.059 -0.013 0.000 0.985 215 L HN 0.389 nan 8.230 nan 0.000 0.451 216 G N 0.985 109.776 108.800 -0.014 0.000 2.147 216 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 216 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 216 G C 0.170 175.049 174.900 -0.035 0.000 1.005 216 G CA -0.232 44.860 45.100 -0.015 0.000 0.713 216 G HN 0.290 nan 8.290 nan 0.000 0.515 217 I N 1.403 121.974 120.570 0.002 0.000 2.441 217 I HA 0.458 4.628 4.170 -0.000 0.000 0.287 217 I C 1.400 177.510 176.117 -0.011 0.000 1.049 217 I CA 0.070 61.327 61.300 -0.071 0.000 1.381 217 I CB 1.111 39.106 38.000 -0.009 0.000 1.409 217 I HN 0.162 nan 8.210 nan 0.000 0.523 218 G N 6.666 115.292 108.800 -0.290 0.000 2.507 218 G HA2 0.605 4.565 3.960 -0.000 0.000 0.271 218 G HA3 0.605 4.565 3.960 -0.000 0.000 0.271 218 G C -0.603 174.468 174.900 0.285 0.000 1.189 218 G CA -0.595 44.502 45.100 -0.005 0.000 0.859 218 G HN 0.468 nan 8.290 nan 0.000 0.542 219 L N 0.201 121.643 121.223 0.364 0.000 2.342 219 L HA 0.600 4.940 4.340 -0.000 0.000 0.271 219 L C -0.644 176.397 176.870 0.285 0.000 1.008 219 L CA -1.130 53.831 54.840 0.201 0.000 0.818 219 L CB 2.370 44.334 42.059 -0.160 0.000 1.296 219 L HN 0.164 nan 8.230 nan 0.000 0.427 220 V N 3.276 123.331 119.914 0.235 0.000 2.419 220 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 220 V C -0.219 175.969 176.094 0.158 0.000 1.017 220 V CA -0.476 61.949 62.300 0.208 0.000 0.844 220 V CB 1.790 33.739 31.823 0.209 0.000 1.011 220 V HN 0.441 nan 8.190 nan 0.000 0.429 221 L N 4.427 125.699 121.223 0.082 0.000 2.416 221 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 221 L C 0.668 177.586 176.870 0.080 0.000 1.161 221 L CA 1.083 55.880 54.840 -0.071 0.000 0.845 221 L CB 0.864 42.678 42.059 -0.407 0.000 1.119 221 L HN 0.796 nan 8.230 nan 0.000 0.464 222 G N 1.323 110.229 108.800 0.178 0.000 2.718 222 G HA2 0.432 4.392 3.960 -0.000 0.000 0.295 222 G HA3 0.432 4.392 3.960 -0.000 0.000 0.295 222 G C -0.075 175.115 174.900 0.482 0.000 1.421 222 G CA 0.161 45.519 45.100 0.429 0.000 0.902 222 G HN 0.694 nan 8.290 nan 0.000 0.501 223 S N -0.136 115.863 115.700 0.499 0.000 2.492 223 S HA 0.117 4.587 4.470 -0.000 0.000 0.218 223 S C 0.870 175.596 174.600 0.209 0.000 1.016 223 S CA 1.134 59.575 58.200 0.401 0.000 0.916 223 S CB 0.123 63.490 63.200 0.278 0.000 0.791 223 S HN 0.758 nan 8.310 nan 0.000 0.513 224 D N 1.337 121.787 120.400 0.083 0.000 2.870 224 D HA -0.139 4.501 4.640 -0.000 0.000 0.228 224 D C 0.099 176.576 176.300 0.295 0.000 1.147 224 D CA 0.863 54.856 54.000 -0.012 0.000 0.757 224 D CB -1.587 39.167 40.800 -0.077 0.000 1.091 224 D HN 0.775 nan 8.370 nan 0.000 0.429 225 A N 0.128 123.100 122.820 0.252 0.000 2.524 225 A HA 0.236 4.556 4.320 -0.000 0.000 0.250 225 A C 0.707 178.486 177.584 0.324 0.000 1.078 225 A CA 0.419 52.626 52.037 0.282 0.000 0.761 225 A CB 0.193 19.338 19.000 0.242 0.000 1.012 225 A HN 0.413 nan 8.150 nan 0.000 0.500 226 H N 1.171 120.390 119.070 0.248 0.000 2.672 226 H HA 0.232 4.788 4.556 -0.000 0.000 0.277 226 H C 0.249 175.727 175.328 0.249 0.000 1.074 226 H CA 0.357 56.558 56.048 0.256 0.000 1.173 226 H CB 0.217 30.055 29.762 0.127 0.000 1.558 226 H HN 0.748 nan 8.280 nan 0.000 0.539 227 R N -1.706 118.924 120.500 0.216 0.000 2.629 227 R HA 0.271 4.611 4.340 -0.000 0.000 0.266 227 R C -2.868 173.122 176.300 -0.516 0.000 1.051 227 R CA -1.927 54.131 56.100 -0.070 0.000 0.895 227 R CB 1.089 31.379 30.300 -0.017 0.000 1.246 227 R HN -0.236 nan 8.270 nan 0.000 0.459 228 P HA -0.286 nan 4.420 nan 0.000 0.216 228 P C 0.986 178.071 177.300 -0.357 0.000 1.154 228 P CA 1.693 64.268 63.100 -0.874 0.000 0.865 228 P CB 0.127 31.515 31.700 -0.521 0.000 0.789 229 E N 0.568 120.644 120.200 -0.207 0.000 2.267 229 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 229 E C 1.189 177.772 176.600 -0.029 0.000 0.998 229 E CA 1.370 57.717 56.400 -0.088 0.000 0.830 229 E CB -1.019 28.653 29.700 -0.046 0.000 0.751 229 E HN 0.448 nan 8.360 nan 0.000 0.491 230 E N 0.938 121.113 120.200 -0.041 0.000 2.489 230 E HA 0.100 4.450 4.350 -0.000 0.000 0.193 230 E C 0.122 176.754 176.600 0.053 0.000 1.057 230 E CA -0.146 56.279 56.400 0.040 0.000 0.866 230 E CB 0.577 30.281 29.700 0.008 0.000 0.916 230 E HN -0.010 nan 8.360 nan 0.000 0.500 231 V N 1.573 121.468 119.914 -0.033 0.000 2.599 231 V HA 0.042 4.162 4.120 -0.000 0.000 0.300 231 V C 1.412 177.356 176.094 -0.249 0.000 1.034 231 V CA 1.293 63.539 62.300 -0.090 0.000 1.115 231 V CB 0.381 32.156 31.823 -0.081 0.000 0.934 231 V HN 0.562 nan 8.190 nan 0.000 0.485 232 G N 4.506 112.954 108.800 -0.587 0.000 2.179 232 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 232 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 232 G C 0.037 174.525 174.900 -0.687 0.000 1.010 232 G CA 0.238 44.542 45.100 -1.328 0.000 0.736 232 G HN 0.869 nan 8.290 nan 0.000 0.513 233 F N 0.961 120.729 119.950 -0.303 0.000 2.590 233 F HA 0.337 4.864 4.527 -0.000 0.000 0.389 233 F C 1.397 177.309 175.800 0.186 0.000 1.049 233 F CA 0.767 58.757 58.000 -0.017 0.000 1.199 233 F CB 0.273 39.300 39.000 0.046 0.000 1.058 233 F HN 1.491 nan 8.300 nan 0.000 0.556 234 A N 4.695 127.152 122.820 -0.604 0.000 2.790 234 A HA -0.313 4.007 4.320 -0.000 0.000 0.277 234 A C 1.292 178.941 177.584 0.108 0.000 1.435 234 A CA 1.256 53.085 52.037 -0.347 0.000 0.877 234 A CB -2.691 16.043 19.000 -0.443 0.000 1.007 234 A HN 0.754 nan 8.150 nan 0.000 0.613 235 F N -0.474 119.422 119.950 -0.090 0.000 2.134 235 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 235 F C 0.310 176.100 175.800 -0.016 0.000 1.097 235 F CA 1.875 59.867 58.000 -0.013 0.000 1.264 235 F CB -1.811 37.193 39.000 0.006 0.000 1.001 235 F HN 0.257 nan 8.300 nan 0.000 0.479 236 P HA -0.205 nan 4.420 nan 0.000 0.214 236 P C 1.701 179.025 177.300 0.039 0.000 1.163 236 P CA 1.888 65.031 63.100 0.071 0.000 0.883 236 P CB -0.107 31.611 31.700 0.030 0.000 0.788 237 E N -0.275 119.933 120.200 0.013 0.000 2.070 237 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 237 E C 1.710 178.319 176.600 0.015 0.000 1.004 237 E CA 1.514 57.915 56.400 0.002 0.000 0.805 237 E CB -0.324 29.359 29.700 -0.027 0.000 0.744 237 E HN -0.031 nan 8.360 nan 0.000 0.451 238 V N 0.881 120.805 119.914 0.017 0.000 2.548 238 V HA -0.215 3.905 4.120 -0.000 0.000 0.249 238 V C 2.301 178.389 176.094 -0.011 0.000 1.055 238 V CA 1.769 64.069 62.300 0.001 0.000 1.065 238 V CB -0.480 31.331 31.823 -0.021 0.000 0.681 238 V HN 0.282 nan 8.190 nan 0.000 0.462 239 Q N 0.154 119.951 119.800 -0.005 0.000 2.124 239 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 239 Q C 2.418 178.438 176.000 0.034 0.000 0.977 239 Q CA 1.686 57.497 55.803 0.012 0.000 0.850 239 Q CB -0.383 28.383 28.738 0.048 0.000 0.901 239 Q HN 0.674 nan 8.270 nan 0.000 0.429 240 A N 1.182 124.023 122.820 0.035 0.000 1.898 240 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 240 A C 1.994 179.605 177.584 0.045 0.000 1.181 240 A CA 0.835 52.895 52.037 0.038 0.000 0.620 240 A CB -0.636 18.382 19.000 0.029 0.000 0.819 240 A HN 0.377 nan 8.150 nan 0.000 0.442 241 L N 0.134 121.382 121.223 0.042 0.000 2.012 241 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 241 L C 2.307 179.231 176.870 0.089 0.000 1.073 241 L CA 2.059 56.931 54.840 0.054 0.000 0.748 241 L CB -1.110 40.975 42.059 0.044 0.000 0.891 241 L HN 0.459 nan 8.230 nan 0.000 0.431 242 L N 0.080 121.354 121.223 0.085 0.000 2.017 242 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 242 L C 2.883 179.893 176.870 0.234 0.000 1.073 242 L CA 1.333 56.268 54.840 0.159 0.000 0.745 242 L CB -0.922 41.142 42.059 0.008 0.000 0.894 242 L HN 0.337 nan 8.230 nan 0.000 0.432 243 A N 0.408 123.309 122.820 0.135 0.000 1.933 243 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 243 A C 2.397 180.034 177.584 0.088 0.000 1.175 243 A CA 1.722 53.825 52.037 0.111 0.000 0.628 243 A CB -1.207 17.834 19.000 0.069 0.000 0.814 243 A HN 0.462 nan 8.150 nan 0.000 0.444 244 G N -0.319 108.529 108.800 0.080 0.000 2.432 244 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 244 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 244 G C 1.413 176.346 174.900 0.056 0.000 1.135 244 G CA 0.937 46.071 45.100 0.057 0.000 0.767 244 G HN 0.457 nan 8.290 nan 0.000 0.550 245 L N -0.055 121.228 121.223 0.099 0.000 2.478 245 L HA 0.225 4.565 4.340 -0.000 0.000 0.223 245 L C 2.115 178.960 176.870 -0.041 0.000 1.140 245 L CA 0.676 55.561 54.840 0.074 0.000 0.842 245 L CB 0.067 42.246 42.059 0.199 0.000 0.953 245 L HN 0.430 nan 8.230 nan 0.000 0.452 246 G N -1.159 107.624 108.800 -0.028 0.000 2.205 246 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.180 246 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.180 246 G C 0.042 174.845 174.900 -0.162 0.000 1.004 246 G CA -0.738 44.289 45.100 -0.123 0.000 0.670 246 G HN 0.078 nan 8.290 nan 0.000 0.496 247 F N 1.375 121.324 119.950 -0.001 0.000 2.456 247 F HA 0.590 5.117 4.527 -0.000 0.000 0.358 247 F C 1.666 177.451 175.800 -0.025 0.000 1.095 247 F CA -0.358 57.638 58.000 -0.007 0.000 1.216 247 F CB 1.026 40.026 39.000 -0.000 0.000 1.125 247 F HN -0.146 nan 8.300 nan 0.000 0.549 248 R N 1.645 122.227 120.500 0.136 0.000 2.365 248 R HA 0.243 4.583 4.340 -0.000 0.000 0.223 248 R C -0.347 175.941 176.300 -0.020 0.000 0.899 248 R CA 0.239 56.366 56.100 0.045 0.000 1.059 248 R CB 0.257 30.564 30.300 0.012 0.000 1.086 248 R HN 0.709 nan 8.270 nan 0.000 0.522 249 E N -0.899 119.274 120.200 -0.046 0.000 2.433 249 E HA 0.702 5.052 4.350 -0.000 0.000 0.278 249 E C -1.436 174.923 176.600 -0.402 0.000 0.976 249 E CA -0.789 55.437 56.400 -0.291 0.000 0.793 249 E CB 2.341 31.811 29.700 -0.382 0.000 1.311 249 E HN 0.038 nan 8.360 nan 0.000 0.460 250 A N 0.808 123.106 122.820 -0.869 0.000 2.532 250 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 250 A C -1.878 175.090 177.584 -1.027 0.000 1.143 250 A CA -0.491 51.093 52.037 -0.754 0.000 0.728 250 A CB 0.982 19.574 19.000 -0.680 0.000 1.317 250 A HN 0.543 nan 8.150 nan 0.000 0.414 251 Y N -1.332 118.816 120.300 -0.253 0.000 2.609 251 Y HA 0.653 5.203 4.550 -0.000 0.000 0.342 251 Y C -0.701 175.235 175.900 0.060 0.000 1.058 251 Y CA -0.585 57.417 58.100 -0.163 0.000 1.055 251 Y CB 2.166 40.446 38.460 -0.300 0.000 1.292 251 Y HN 0.813 nan 8.280 nan 0.000 0.476 252 Y N -1.416 118.934 120.300 0.083 0.000 2.544 252 Y HA 0.713 5.263 4.550 -0.000 0.000 0.342 252 Y C -2.027 173.776 175.900 -0.162 0.000 1.062 252 Y CA -2.381 55.715 58.100 -0.007 0.000 1.023 252 Y CB 0.877 39.391 38.460 0.089 0.000 1.308 252 Y HN 0.441 nan 8.280 nan 0.000 0.457 253 F N 2.141 121.970 119.950 -0.201 0.000 2.385 253 F HA 0.683 5.210 4.527 -0.000 0.000 0.336 253 F C -0.379 175.459 175.800 0.063 0.000 1.100 253 F CA -0.888 56.991 58.000 -0.202 0.000 1.116 253 F CB 1.829 40.651 39.000 -0.297 0.000 1.166 253 F HN 0.368 nan 8.300 nan 0.000 0.511 254 V N 2.338 122.289 119.914 0.061 0.000 2.525 254 V HA 0.206 4.326 4.120 -0.000 0.000 0.299 254 V C -0.433 175.712 176.094 0.084 0.000 1.034 254 V CA -1.281 61.064 62.300 0.075 0.000 0.863 254 V CB 1.481 33.209 31.823 -0.160 0.000 0.999 254 V HN 0.848 nan 8.190 nan 0.000 0.423 255 E N 3.326 123.629 120.200 0.171 0.000 2.360 255 E HA -0.280 4.070 4.350 -0.000 0.000 0.238 255 E C 1.206 177.897 176.600 0.151 0.000 1.186 255 E CA 0.629 57.110 56.400 0.136 0.000 0.719 255 E CB -1.203 28.535 29.700 0.063 0.000 1.236 255 E HN 1.586 nan 8.360 nan 0.000 0.386 256 G N -0.764 108.166 108.800 0.216 0.000 2.155 256 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.257 256 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.257 256 G C 0.138 175.151 174.900 0.189 0.000 0.983 256 G CA 0.512 45.736 45.100 0.207 0.000 0.676 256 G HN 0.400 nan 8.290 nan 0.000 0.528 257 S N 1.547 117.260 115.700 0.021 0.000 2.513 257 S HA 0.701 5.171 4.470 -0.000 0.000 0.299 257 S C -2.511 171.614 174.600 -0.791 0.000 1.087 257 S CA -0.994 57.060 58.200 -0.245 0.000 1.012 257 S CB 3.184 66.297 63.200 -0.144 0.000 1.044 257 S HN 0.251 nan 8.310 nan 0.000 0.485 258 P HA 0.284 nan 4.420 nan 0.000 0.281 258 P C -1.154 175.760 177.300 -0.644 0.000 1.252 258 P CA -0.332 61.914 63.100 -1.423 0.000 0.778 258 P CB 0.774 31.573 31.700 -1.501 0.000 0.895 259 V N 3.364 122.878 119.914 -0.668 0.000 2.409 259 V HA 0.530 4.650 4.120 -0.000 0.000 0.291 259 V C 0.621 176.443 176.094 -0.454 0.000 1.020 259 V CA -0.817 61.131 62.300 -0.586 0.000 0.848 259 V CB 1.281 32.515 31.823 -0.981 0.000 0.990 259 V HN 0.718 nan 8.190 nan 0.000 0.430 260 A N 5.204 127.859 122.820 -0.274 0.000 2.302 260 A HA 0.904 5.224 4.320 -0.000 0.000 0.285 260 A C -0.837 176.600 177.584 -0.244 0.000 1.105 260 A CA -0.270 51.444 52.037 -0.539 0.000 0.816 260 A CB 0.666 19.329 19.000 -0.561 0.000 1.067 260 A HN 1.253 nan 8.150 nan 0.000 0.489 261 Y N -0.509 119.597 120.300 -0.324 0.000 2.552 261 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 261 Y C -3.150 172.669 175.900 -0.134 0.000 1.094 261 Y CA -2.965 55.053 58.100 -0.138 0.000 1.028 261 Y CB 1.013 39.469 38.460 -0.006 0.000 1.321 261 Y HN 0.492 nan 8.280 nan 0.000 0.456 262 P HA 0.262 nan 4.420 nan 0.000 0.274 262 P C -0.706 176.646 177.300 0.087 0.000 1.231 262 P CA -0.085 63.020 63.100 0.008 0.000 0.790 262 P CB 2.050 33.772 31.700 0.037 0.000 0.951 263 L N 0.000 121.234 121.223 0.019 0.000 2.949 263 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 263 L CA 0.000 54.876 54.840 0.060 0.000 0.813 263 L CB 0.000 42.073 42.059 0.024 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502