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 3hku_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTKYGDFGKA VQQPDGLAVL GIFLKVGSAK DATA SEQUENCE PGLQKVVDVL DSIKTKGKSA DFTNFDPRGL LPESLDYWTY PGSLTTPPLL DATA SEQUENCE ECVTWIVLKE PISVSSEQVL KFRKLNFNGE GEPEELMVDN WRPAQPLKNR DATA SEQUENCE QIKASFK 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.382 175.328 0.091 0.000 0.993 4 H CA 0.000 56.087 56.048 0.065 0.000 1.023 4 H CB 0.000 29.782 29.762 0.033 0.000 1.292 5 W N 1.842 123.026 121.300 -0.193 0.000 2.303 5 W HA 0.638 5.315 4.660 0.027 0.000 0.334 5 W C -0.388 176.098 176.519 -0.054 0.000 1.197 5 W CA -0.014 57.229 57.345 -0.170 0.000 1.262 5 W CB 0.214 29.351 29.460 -0.538 0.000 1.153 5 W HN 0.777 nan 8.180 nan 0.000 0.596 6 G N 1.036 109.964 108.800 0.213 0.000 2.694 6 G HA2 0.373 4.350 3.960 0.029 0.000 0.246 6 G HA3 0.373 4.350 3.960 0.029 0.000 0.246 6 G C -1.714 173.194 174.900 0.013 0.000 1.205 6 G CA -0.599 44.452 45.100 -0.081 0.000 0.891 6 G HN 0.465 nan 8.290 nan 0.000 0.515 7 Y N 0.589 120.903 120.300 0.024 0.000 2.563 7 Y HA 0.428 4.996 4.550 0.030 0.000 0.250 7 Y C 1.655 177.492 175.900 -0.105 0.000 1.126 7 Y CA -0.197 57.904 58.100 0.002 0.000 1.231 7 Y CB 0.993 39.447 38.460 -0.009 0.000 1.288 7 Y HN 0.650 nan 8.280 nan 0.000 0.537 8 G N 0.109 108.908 108.800 -0.001 0.000 2.621 8 G HA2 0.064 4.041 3.960 0.029 0.000 0.271 8 G HA3 0.064 4.041 3.960 0.029 0.000 0.271 8 G C 1.024 175.900 174.900 -0.040 0.000 1.236 8 G CA -0.308 44.782 45.100 -0.016 0.000 0.958 8 G HN -0.036 nan 8.290 nan 0.000 0.512 9 K N -0.690 119.650 120.400 -0.100 0.000 2.103 9 K HA -0.128 4.210 4.320 0.029 0.000 0.207 9 K C 1.916 178.370 176.600 -0.243 0.000 1.048 9 K CA 1.514 57.667 56.287 -0.224 0.000 0.930 9 K CB -0.178 32.078 32.500 -0.407 0.000 0.716 9 K HN 0.673 nan 8.250 nan 0.000 0.444 10 H N -1.020 118.032 119.070 -0.030 0.000 2.575 10 H HA 0.050 4.623 4.556 0.029 0.000 0.267 10 H C 0.754 175.776 175.328 -0.511 0.000 0.966 10 H CA 0.762 56.672 56.048 -0.231 0.000 1.165 10 H CB 0.327 30.005 29.762 -0.141 0.000 1.433 10 H HN 0.315 nan 8.280 nan 0.000 0.544 11 N N -0.597 118.033 118.700 -0.117 0.000 2.116 11 N HA 0.096 4.854 4.740 0.029 0.000 0.230 11 N C 0.631 176.282 175.510 0.236 0.000 1.326 11 N CA 0.238 53.290 53.050 0.003 0.000 0.867 11 N CB 0.022 38.537 38.487 0.047 0.000 1.174 11 N HN 0.153 nan 8.380 nan 0.000 0.506 12 G N 1.180 110.058 108.800 0.131 0.000 2.535 12 G HA2 0.352 4.329 3.960 0.029 0.000 0.282 12 G HA3 0.352 4.329 3.960 0.029 0.000 0.282 12 G C -1.547 172.932 174.900 -0.702 0.000 1.350 12 G CA -1.250 43.798 45.100 -0.086 0.000 1.039 12 G HN -0.110 nan 8.290 nan 0.000 0.509 13 P HA -0.141 nan 4.420 nan 0.000 0.217 13 P C 1.311 178.126 177.300 -0.809 0.000 1.151 13 P CA 1.531 63.575 63.100 -1.760 0.000 0.849 13 P CB 0.131 31.187 31.700 -1.073 0.000 0.787 14 E N -2.235 117.681 120.200 -0.472 0.000 2.338 14 E HA -0.168 4.199 4.350 0.029 0.000 0.197 14 E C 1.657 178.128 176.600 -0.215 0.000 1.007 14 E CA 1.037 57.256 56.400 -0.303 0.000 0.849 14 E CB -0.891 28.613 29.700 -0.326 0.000 0.774 14 E HN 0.526 nan 8.360 nan 0.000 0.506 15 H N -1.768 117.257 119.070 -0.076 0.000 2.654 15 H HA 0.062 4.636 4.556 0.029 0.000 0.264 15 H C 0.839 176.260 175.328 0.154 0.000 0.954 15 H CA 0.252 56.332 56.048 0.053 0.000 1.199 15 H CB 0.113 29.920 29.762 0.075 0.000 1.446 15 H HN 0.241 nan 8.280 nan 0.000 0.516 16 W N 1.894 123.276 121.300 0.136 0.000 2.350 16 W HA -0.141 4.536 4.660 0.028 0.000 0.289 16 W C 2.384 178.978 176.519 0.125 0.000 1.215 16 W CA 1.350 58.766 57.345 0.117 0.000 1.236 16 W CB -1.222 28.241 29.460 0.006 0.000 1.130 16 W HN 0.570 nan 8.180 nan 0.000 0.541 17 H N -0.680 118.554 119.070 0.273 0.000 2.489 17 H HA -0.019 4.554 4.556 0.029 0.000 0.293 17 H C 1.824 177.220 175.328 0.113 0.000 1.066 17 H CA 1.812 57.962 56.048 0.170 0.000 1.305 17 H CB -0.569 29.245 29.762 0.086 0.000 1.386 17 H HN 0.018 nan 8.280 nan 0.000 0.551 18 K N 0.169 120.231 120.400 -0.563 0.000 2.026 18 K HA -0.115 4.223 4.320 0.029 0.000 0.208 18 K C 1.307 177.784 176.600 -0.205 0.000 1.048 18 K CA 1.654 57.719 56.287 -0.371 0.000 0.929 18 K CB 0.053 32.368 32.500 -0.309 0.000 0.713 18 K HN 0.320 nan 8.250 nan 0.000 0.439 19 D N -0.789 119.473 120.400 -0.230 0.000 2.289 19 D HA 0.007 4.664 4.640 0.029 0.000 0.207 19 D C -0.297 175.506 176.300 -0.828 0.000 0.966 19 D CA 0.817 54.485 54.000 -0.553 0.000 0.868 19 D CB 0.306 40.645 40.800 -0.769 0.000 0.943 19 D HN 0.037 nan 8.370 nan 0.000 0.514 20 F N 0.177 120.113 119.950 -0.024 0.000 2.660 20 F HA 0.281 4.827 4.527 0.031 0.000 0.352 20 F C -1.725 174.096 175.800 0.034 0.000 1.257 20 F CA -1.945 56.041 58.000 -0.024 0.000 1.200 20 F CB 1.775 40.718 39.000 -0.095 0.000 1.473 20 F HN -0.205 nan 8.300 nan 0.000 0.561 21 P HA -0.155 nan 4.420 nan 0.000 0.225 21 P C 1.894 179.277 177.300 0.139 0.000 1.148 21 P CA 1.136 64.322 63.100 0.144 0.000 0.779 21 P CB 0.628 32.380 31.700 0.087 0.000 0.780 22 I N -0.241 120.409 120.570 0.133 0.000 2.657 22 I HA -0.223 3.964 4.170 0.029 0.000 0.261 22 I C 2.055 178.238 176.117 0.110 0.000 1.212 22 I CA 0.711 62.073 61.300 0.103 0.000 1.453 22 I CB -0.235 37.815 38.000 0.084 0.000 1.092 22 I HN -0.107 nan 8.210 nan 0.000 0.452 23 A N 0.398 123.312 122.820 0.156 0.000 2.032 23 A HA -0.229 4.108 4.320 0.029 0.000 0.221 23 A C 1.941 179.588 177.584 0.106 0.000 1.165 23 A CA 1.564 53.699 52.037 0.163 0.000 0.645 23 A CB -0.354 18.804 19.000 0.263 0.000 0.807 23 A HN 0.495 nan 8.150 nan 0.000 0.453 24 K N -0.357 120.094 120.400 0.085 0.000 2.593 24 K HA 0.260 4.598 4.320 0.029 0.000 0.208 24 K C 0.850 177.472 176.600 0.036 0.000 1.051 24 K CA 0.109 56.417 56.287 0.034 0.000 1.111 24 K CB 0.672 33.174 32.500 0.002 0.000 0.849 24 K HN 0.378 nan 8.250 nan 0.000 0.479 25 G N 0.718 109.550 108.800 0.053 0.000 2.508 25 G HA2 0.006 3.983 3.960 0.029 0.000 0.278 25 G HA3 0.006 3.983 3.960 0.029 0.000 0.278 25 G C 0.517 175.446 174.900 0.048 0.000 1.389 25 G CA -0.312 44.818 45.100 0.050 0.000 1.050 25 G HN 0.033 nan 8.290 nan 0.000 0.522 26 E N -0.451 119.779 120.200 0.051 0.000 2.371 26 E HA -0.007 4.361 4.350 0.029 0.000 0.194 26 E C 1.209 177.853 176.600 0.072 0.000 1.012 26 E CA 0.399 56.830 56.400 0.052 0.000 0.860 26 E CB 0.198 29.926 29.700 0.046 0.000 0.811 26 E HN 0.612 nan 8.360 nan 0.000 0.502 27 R N 0.299 120.854 120.500 0.091 0.000 2.593 27 R HA 0.278 4.636 4.340 0.029 0.000 0.258 27 R C -0.205 176.194 176.300 0.165 0.000 1.410 27 R CA -0.417 55.765 56.100 0.136 0.000 1.537 27 R CB 0.313 30.698 30.300 0.142 0.000 1.362 27 R HN -0.236 nan 8.270 nan 0.000 0.734 28 Q N 0.912 120.792 119.800 0.134 0.000 2.260 28 Q HA 0.418 4.775 4.340 0.029 0.000 0.242 28 Q C -0.409 175.681 176.000 0.149 0.000 0.932 28 Q CA -0.142 55.739 55.803 0.130 0.000 0.891 28 Q CB 2.112 30.900 28.738 0.083 0.000 1.222 28 Q HN 0.379 nan 8.270 nan 0.000 0.453 29 S N 1.969 117.749 115.700 0.134 0.000 2.599 29 S HA 0.649 5.136 4.470 0.029 0.000 0.294 29 S C -2.353 172.207 174.600 -0.067 0.000 1.094 29 S CA -1.129 57.088 58.200 0.028 0.000 0.931 29 S CB 2.082 65.294 63.200 0.020 0.000 1.093 29 S HN 0.446 nan 8.310 nan 0.000 0.488 30 P HA 0.471 nan 4.420 nan 0.000 0.279 30 P C -0.926 176.181 177.300 -0.322 0.000 1.282 30 P CA -0.419 62.315 63.100 -0.611 0.000 0.788 30 P CB 0.540 31.711 31.700 -0.883 0.000 1.139 31 V N -4.213 115.510 119.914 -0.318 0.000 3.130 31 V HA 0.547 4.685 4.120 0.029 0.000 0.310 31 V C -0.744 175.270 176.094 -0.134 0.000 1.158 31 V CA -1.115 61.051 62.300 -0.223 0.000 1.029 31 V CB 1.475 33.064 31.823 -0.390 0.000 1.057 31 V HN 0.413 nan 8.190 nan 0.000 0.436 32 D N 1.085 121.405 120.400 -0.132 0.000 2.351 32 D HA 0.395 5.053 4.640 0.029 0.000 0.251 32 D C -0.295 175.898 176.300 -0.178 0.000 1.137 32 D CA -0.044 53.887 54.000 -0.115 0.000 0.879 32 D CB 0.836 41.575 40.800 -0.103 0.000 1.181 32 D HN 0.640 nan 8.370 nan 0.000 0.448 33 I N 3.343 123.786 120.570 -0.213 0.000 2.287 33 I HA 0.123 4.310 4.170 0.029 0.000 0.290 33 I C -0.059 175.848 176.117 -0.351 0.000 1.069 33 I CA -0.491 60.584 61.300 -0.375 0.000 1.237 33 I CB 0.838 38.454 38.000 -0.639 0.000 1.418 33 I HN 0.404 nan 8.210 nan 0.000 0.481 34 D N 4.314 124.567 120.400 -0.245 0.000 2.352 34 D HA 0.033 4.691 4.640 0.029 0.000 0.245 34 D C 1.588 177.784 176.300 -0.173 0.000 1.224 34 D CA -0.114 53.794 54.000 -0.153 0.000 0.879 34 D CB 1.007 41.762 40.800 -0.075 0.000 1.057 34 D HN 0.642 nan 8.370 nan 0.000 0.491 35 T N 0.985 115.418 114.554 -0.201 0.000 2.881 35 T HA -0.198 4.170 4.350 0.029 0.000 0.270 35 T C 1.295 175.856 174.700 -0.231 0.000 1.068 35 T CA 0.943 62.923 62.100 -0.199 0.000 1.131 35 T CB -0.164 68.618 68.868 -0.143 0.000 0.871 35 T HN 0.501 nan 8.240 nan 0.000 0.479 36 H N 0.295 119.374 119.070 0.016 0.000 2.539 36 H HA 0.265 4.839 4.556 0.030 0.000 0.269 36 H C 1.305 176.636 175.328 0.004 0.000 0.980 36 H CA 0.757 56.815 56.048 0.018 0.000 1.152 36 H CB 0.300 30.068 29.762 0.010 0.000 1.407 36 H HN 0.456 nan 8.280 nan 0.000 0.564 37 T N -0.443 114.144 114.554 0.055 0.000 2.978 37 T HA 0.238 4.605 4.350 0.029 0.000 0.248 37 T C 1.197 175.909 174.700 0.019 0.000 1.018 37 T CA 0.109 62.227 62.100 0.030 0.000 1.026 37 T CB 0.395 69.265 68.868 0.004 0.000 1.032 37 T HN 0.313 nan 8.240 nan 0.000 0.485 38 A N 2.027 124.852 122.820 0.009 0.000 2.498 38 A HA 0.473 4.811 4.320 0.029 0.000 0.239 38 A C 0.206 177.821 177.584 0.052 0.000 1.068 38 A CA -0.017 52.049 52.037 0.049 0.000 0.766 38 A CB 0.107 19.181 19.000 0.123 0.000 1.003 38 A HN 0.191 nan 8.150 nan 0.000 0.497 39 K N 1.782 122.215 120.400 0.055 0.000 2.240 39 K HA 0.351 4.689 4.320 0.029 0.000 0.271 39 K C -0.895 175.721 176.600 0.027 0.000 1.018 39 K CA -0.503 55.807 56.287 0.039 0.000 0.874 39 K CB 0.350 32.865 32.500 0.025 0.000 1.098 39 K HN 0.557 nan 8.250 nan 0.000 0.458 40 Y N 3.307 123.543 120.300 -0.107 0.000 2.632 40 Y HA 0.163 4.731 4.550 0.029 0.000 0.329 40 Y C -0.546 175.299 175.900 -0.091 0.000 1.174 40 Y CA 0.136 58.144 58.100 -0.154 0.000 1.469 40 Y CB 0.533 38.897 38.460 -0.159 0.000 1.242 40 Y HN 0.656 nan 8.280 nan 0.000 0.540 41 D N 9.139 129.139 120.400 -0.667 0.000 2.461 41 D HA 0.267 4.925 4.640 0.029 0.000 0.240 41 D C -2.070 173.748 176.300 -0.803 0.000 1.094 41 D CA -2.412 51.241 54.000 -0.579 0.000 0.868 41 D CB 1.535 42.187 40.800 -0.246 0.000 1.062 41 D HN 0.398 nan 8.370 nan 0.000 0.530 42 P HA -0.090 nan 4.420 nan 0.000 0.230 42 P C 0.971 178.135 177.300 -0.226 0.000 1.158 42 P CA 0.484 63.251 63.100 -0.555 0.000 0.769 42 P CB 0.283 31.814 31.700 -0.282 0.000 0.807 43 S N -0.805 114.776 115.700 -0.199 0.000 2.496 43 S HA 0.031 4.518 4.470 0.029 0.000 0.224 43 S C 1.023 175.585 174.600 -0.064 0.000 0.996 43 S CA -0.206 57.935 58.200 -0.099 0.000 0.927 43 S CB -1.180 61.973 63.200 -0.077 0.000 0.774 43 S HN 0.040 nan 8.310 nan 0.000 0.524 44 L N 2.807 123.984 121.223 -0.076 0.000 2.562 44 L HA 0.153 4.511 4.340 0.029 0.000 0.271 44 L C 0.438 177.322 176.870 0.024 0.000 1.167 44 L CA -0.129 54.710 54.840 -0.001 0.000 0.917 44 L CB 0.173 42.249 42.059 0.028 0.000 1.187 44 L HN 0.175 nan 8.230 nan 0.000 0.482 45 K N 4.606 125.026 120.400 0.034 0.000 2.336 45 K HA 0.152 4.490 4.320 0.029 0.000 0.262 45 K C -2.155 174.487 176.600 0.070 0.000 0.992 45 K CA -1.374 54.933 56.287 0.033 0.000 0.927 45 K CB -0.071 32.437 32.500 0.013 0.000 0.956 45 K HN 0.291 nan 8.250 nan 0.000 0.495 46 P HA -0.032 nan 4.420 nan 0.000 0.269 46 P C -0.386 176.944 177.300 0.049 0.000 1.215 46 P CA -0.090 63.056 63.100 0.077 0.000 0.780 46 P CB 0.446 32.163 31.700 0.030 0.000 0.898 47 L N 1.430 122.692 121.223 0.065 0.000 2.453 47 L HA 0.088 4.445 4.340 0.029 0.000 0.272 47 L C 0.779 177.584 176.870 -0.109 0.000 1.182 47 L CA 0.541 55.326 54.840 -0.093 0.000 0.858 47 L CB 0.391 42.349 42.059 -0.169 0.000 1.120 47 L HN 0.388 nan 8.230 nan 0.000 0.474 48 S N 3.487 119.097 115.700 -0.150 0.000 2.520 48 S HA 0.431 4.919 4.470 0.029 0.000 0.324 48 S C -0.647 173.820 174.600 -0.221 0.000 1.069 48 S CA -0.696 57.414 58.200 -0.150 0.000 1.121 48 S CB 0.767 63.902 63.200 -0.109 0.000 0.971 48 S HN 0.297 nan 8.310 nan 0.000 0.463 49 V N 5.270 125.021 119.914 -0.272 0.000 2.333 49 V HA 0.432 4.570 4.120 0.029 0.000 0.274 49 V C -0.026 175.832 176.094 -0.393 0.000 1.028 49 V CA -0.515 61.511 62.300 -0.456 0.000 0.851 49 V CB 1.206 32.677 31.823 -0.587 0.000 1.000 49 V HN 0.861 nan 8.190 nan 0.000 0.456 50 S N 5.060 120.589 115.700 -0.285 0.000 2.426 50 S HA 0.447 4.934 4.470 0.029 0.000 0.236 50 S C -0.223 174.451 174.600 0.123 0.000 1.368 50 S CA -0.370 57.779 58.200 -0.086 0.000 1.154 50 S CB 0.146 63.325 63.200 -0.036 0.000 1.037 50 S HN 0.656 nan 8.310 nan 0.000 0.481 51 Y N 1.669 121.955 120.300 -0.024 0.000 2.531 51 Y HA 0.102 4.672 4.550 0.033 0.000 0.249 51 Y C 1.825 177.725 175.900 0.001 0.000 1.168 51 Y CA -1.403 56.687 58.100 -0.017 0.000 1.226 51 Y CB -0.280 38.167 38.460 -0.022 0.000 1.177 51 Y HN 0.547 nan 8.280 nan 0.000 0.527 52 D N -0.361 120.123 120.400 0.139 0.000 2.158 52 D HA -0.205 4.452 4.640 0.029 0.000 0.197 52 D C 0.909 177.255 176.300 0.077 0.000 0.995 52 D CA 1.302 55.352 54.000 0.082 0.000 0.846 52 D CB -0.082 40.745 40.800 0.045 0.000 0.941 52 D HN 0.250 nan 8.370 nan 0.000 0.456 53 Q N 0.325 120.174 119.800 0.082 0.000 2.222 53 Q HA 0.366 4.723 4.340 0.029 0.000 0.206 53 Q C 0.189 176.246 176.000 0.096 0.000 0.877 53 Q CA -0.148 55.699 55.803 0.073 0.000 0.958 53 Q CB 0.634 29.406 28.738 0.057 0.000 1.075 53 Q HN 0.356 nan 8.270 nan 0.000 0.483 54 A N 1.312 124.199 122.820 0.112 0.000 2.567 54 A HA 0.169 4.507 4.320 0.029 0.000 0.240 54 A C 0.081 177.817 177.584 0.254 0.000 1.053 54 A CA 0.574 52.705 52.037 0.157 0.000 0.755 54 A CB 0.122 19.171 19.000 0.083 0.000 0.978 54 A HN 0.093 nan 8.150 nan 0.000 0.507 55 T N 2.964 117.715 114.554 0.329 0.000 2.977 55 T HA 0.435 4.803 4.350 0.029 0.000 0.346 55 T C 0.325 175.104 174.700 0.131 0.000 1.140 55 T CA -0.041 62.180 62.100 0.203 0.000 1.040 55 T CB 0.413 69.355 68.868 0.124 0.000 1.046 55 T HN 0.915 nan 8.240 nan 0.000 0.494 56 S N 3.119 118.766 115.700 -0.088 0.000 2.592 56 S HA 0.563 5.051 4.470 0.029 0.000 0.271 56 S C 0.789 175.231 174.600 -0.264 0.000 1.326 56 S CA -0.801 57.051 58.200 -0.581 0.000 1.024 56 S CB 0.986 63.877 63.200 -0.514 0.000 0.921 56 S HN 0.565 nan 8.310 nan 0.000 0.527 57 L N 0.155 121.217 121.223 -0.268 0.000 2.638 57 L HA 0.520 4.878 4.340 0.029 0.000 0.195 57 L C 1.082 177.919 176.870 -0.055 0.000 1.065 57 L CA -0.105 54.667 54.840 -0.114 0.000 0.859 57 L CB 0.205 42.214 42.059 -0.083 0.000 1.269 57 L HN 0.697 nan 8.230 nan 0.000 0.484 58 R N -0.059 120.400 120.500 -0.067 0.000 2.664 58 R HA 0.503 4.861 4.340 0.029 0.000 0.266 58 R C -2.089 174.152 176.300 -0.098 0.000 1.046 58 R CA -0.534 55.547 56.100 -0.030 0.000 0.885 58 R CB 2.715 32.988 30.300 -0.045 0.000 1.254 58 R HN 0.018 nan 8.270 nan 0.000 0.465 59 I N 4.605 125.094 120.570 -0.134 0.000 2.474 59 I HA 0.508 4.695 4.170 0.029 0.000 0.294 59 I C -1.398 174.631 176.117 -0.147 0.000 1.005 59 I CA -0.974 60.174 61.300 -0.253 0.000 1.113 59 I CB 1.599 39.237 38.000 -0.604 0.000 1.289 59 I HN 0.604 nan 8.210 nan 0.000 0.436 60 L N 7.526 128.706 121.223 -0.073 0.000 2.438 60 L HA 0.526 4.883 4.340 0.029 0.000 0.270 60 L C -1.438 175.461 176.870 0.048 0.000 0.972 60 L CA -0.653 54.172 54.840 -0.024 0.000 0.831 60 L CB 1.717 43.769 42.059 -0.013 0.000 1.273 60 L HN 0.585 nan 8.230 nan 0.000 0.405 61 N N 3.562 122.278 118.700 0.028 0.000 2.411 61 N HA 0.087 4.845 4.740 0.029 0.000 0.259 61 N C -0.072 175.469 175.510 0.052 0.000 1.103 61 N CA -0.156 52.941 53.050 0.078 0.000 0.954 61 N CB 0.813 39.318 38.487 0.029 0.000 1.085 61 N HN 0.843 nan 8.380 nan 0.000 0.485 62 N N 3.238 121.984 118.700 0.077 0.000 2.235 62 N HA 0.116 4.874 4.740 0.029 0.000 0.209 62 N C 0.953 176.402 175.510 -0.103 0.000 1.122 62 N CA 0.346 53.415 53.050 0.032 0.000 0.845 62 N CB -0.122 38.428 38.487 0.104 0.000 1.004 62 N HN 0.661 nan 8.380 nan 0.000 0.499 63 G N -0.262 108.490 108.800 -0.080 0.000 2.179 63 G HA2 -0.344 3.633 3.960 0.029 0.000 0.260 63 G HA3 -0.344 3.633 3.960 0.029 0.000 0.260 63 G C 0.512 175.273 174.900 -0.232 0.000 0.977 63 G CA 0.845 45.836 45.100 -0.180 0.000 0.641 63 G HN 0.624 nan 8.290 nan 0.000 0.533 64 H N -0.826 118.355 119.070 0.184 0.000 2.258 64 H HA 0.684 5.257 4.556 0.028 0.000 0.250 64 H C 1.514 177.018 175.328 0.294 0.000 0.908 64 H CA 1.004 57.233 56.048 0.302 0.000 1.096 64 H CB 0.516 30.378 29.762 0.167 0.000 1.422 64 H HN 0.808 nan 8.280 nan 0.000 0.469 65 A N 0.453 123.447 122.820 0.291 0.000 4.208 65 A HA 0.565 4.902 4.320 0.029 0.000 0.243 65 A C -1.651 176.101 177.584 0.279 0.000 0.946 65 A CA -0.559 51.597 52.037 0.197 0.000 0.652 65 A CB 0.238 19.259 19.000 0.034 0.000 1.617 65 A HN 0.217 nan 8.150 nan 0.000 0.824 66 F N -0.256 119.849 119.950 0.257 0.000 2.551 66 F HA 0.749 5.297 4.527 0.035 0.000 0.316 66 F C -0.767 175.095 175.800 0.103 0.000 1.089 66 F CA -0.911 57.150 58.000 0.102 0.000 0.915 66 F CB 1.262 40.249 39.000 -0.023 0.000 1.186 66 F HN 0.439 nan 8.300 nan 0.000 0.456 67 N N 1.631 120.427 118.700 0.160 0.000 2.421 67 N HA 0.559 5.317 4.740 0.029 0.000 0.285 67 N C -1.554 173.911 175.510 -0.076 0.000 1.027 67 N CA -0.960 52.109 53.050 0.032 0.000 0.918 67 N CB 2.420 40.908 38.487 0.002 0.000 1.152 67 N HN 0.455 nan 8.380 nan 0.000 0.485 68 V N 2.329 122.044 119.914 -0.332 0.000 2.350 68 V HA 0.174 4.312 4.120 0.029 0.000 0.276 68 V C -0.055 175.805 176.094 -0.389 0.000 1.028 68 V CA -0.462 61.501 62.300 -0.561 0.000 0.860 68 V CB 0.753 31.872 31.823 -1.173 0.000 0.990 68 V HN 0.671 nan 8.190 nan 0.000 0.453 69 E N 4.155 124.185 120.200 -0.283 0.000 2.277 69 E HA 0.618 4.986 4.350 0.029 0.000 0.274 69 E C -1.266 175.167 176.600 -0.278 0.000 1.022 69 E CA -0.292 56.027 56.400 -0.135 0.000 0.853 69 E CB 1.532 31.176 29.700 -0.093 0.000 1.086 69 E HN 0.497 nan 8.360 nan 0.000 0.397 70 F N 0.537 120.470 119.950 -0.027 0.000 2.561 70 F HA 0.177 4.725 4.527 0.035 0.000 0.321 70 F C 0.214 176.033 175.800 0.032 0.000 1.065 70 F CA -1.108 56.898 58.000 0.010 0.000 0.934 70 F CB 1.369 40.368 39.000 -0.001 0.000 1.215 70 F HN 0.300 nan 8.300 nan 0.000 0.471 71 D N 1.944 122.471 120.400 0.210 0.000 2.363 71 D HA 0.039 4.697 4.640 0.029 0.000 0.263 71 D C -0.010 176.404 176.300 0.191 0.000 1.258 71 D CA 0.134 54.230 54.000 0.160 0.000 0.907 71 D CB 0.357 41.226 40.800 0.115 0.000 1.107 71 D HN 0.543 nan 8.370 nan 0.000 0.495 72 D N 1.005 121.532 120.400 0.213 0.000 2.559 72 D HA -0.052 4.606 4.640 0.029 0.000 0.234 72 D C 0.801 177.267 176.300 0.277 0.000 1.226 72 D CA -0.228 53.925 54.000 0.254 0.000 0.830 72 D CB -0.347 40.713 40.800 0.433 0.000 1.028 72 D HN 0.188 nan 8.370 nan 0.000 0.492 73 S N -1.031 114.783 115.700 0.189 0.000 2.562 73 S HA 0.047 4.535 4.470 0.029 0.000 0.221 73 S C 0.655 175.330 174.600 0.124 0.000 0.975 73 S CA -0.003 58.295 58.200 0.163 0.000 0.918 73 S CB -0.068 63.200 63.200 0.114 0.000 0.772 73 S HN 0.324 nan 8.310 nan 0.000 0.531 74 Q N -0.253 119.605 119.800 0.096 0.000 2.565 74 Q HA 0.333 4.690 4.340 0.029 0.000 0.294 74 Q C -1.799 174.212 176.000 0.018 0.000 1.005 74 Q CA -0.973 54.862 55.803 0.054 0.000 0.771 74 Q CB 0.753 29.519 28.738 0.047 0.000 1.486 74 Q HN -0.010 nan 8.270 nan 0.000 0.422 75 D N 1.351 121.746 120.400 -0.009 0.000 2.745 75 D HA 0.051 4.708 4.640 0.029 0.000 0.229 75 D C 0.300 176.601 176.300 0.001 0.000 1.088 75 D CA 0.517 54.498 54.000 -0.033 0.000 1.054 75 D CB 0.232 41.006 40.800 -0.043 0.000 1.132 75 D HN 0.300 nan 8.370 nan 0.000 0.464 76 K N 0.103 120.515 120.400 0.021 0.000 2.137 76 K HA 0.129 4.466 4.320 0.029 0.000 0.202 76 K C 0.724 177.358 176.600 0.058 0.000 1.052 76 K CA 0.533 56.847 56.287 0.045 0.000 0.961 76 K CB 0.529 33.070 32.500 0.068 0.000 0.741 76 K HN 0.107 nan 8.250 nan 0.000 0.452 77 A N 1.442 124.288 122.820 0.044 0.000 2.411 77 A HA 0.491 4.828 4.320 0.029 0.000 0.285 77 A C -0.730 176.934 177.584 0.134 0.000 1.129 77 A CA -0.740 51.355 52.037 0.098 0.000 0.736 77 A CB 1.005 19.938 19.000 -0.113 0.000 1.186 77 A HN 0.003 nan 8.150 nan 0.000 0.445 78 V N 0.415 120.442 119.914 0.190 0.000 3.040 78 V HA 0.917 5.054 4.120 0.029 0.000 0.312 78 V C -1.148 174.979 176.094 0.055 0.000 1.115 78 V CA -1.008 61.360 62.300 0.113 0.000 0.998 78 V CB 1.727 33.552 31.823 0.003 0.000 1.042 78 V HN 0.992 nan 8.190 nan 0.000 0.433 79 L N 2.775 123.960 121.223 -0.062 0.000 2.341 79 L HA 0.834 5.191 4.340 0.029 0.000 0.278 79 L C -0.272 176.495 176.870 -0.173 0.000 1.005 79 L CA 0.080 54.759 54.840 -0.267 0.000 0.818 79 L CB 1.435 43.084 42.059 -0.682 0.000 1.259 79 L HN 0.977 nan 8.230 nan 0.000 0.418 80 K N 2.730 123.025 120.400 -0.175 0.000 2.499 80 K HA 0.854 5.192 4.320 0.029 0.000 0.277 80 K C -0.354 176.161 176.600 -0.141 0.000 1.025 80 K CA -0.663 55.558 56.287 -0.110 0.000 0.900 80 K CB 1.660 34.123 32.500 -0.062 0.000 1.494 80 K HN 0.881 nan 8.250 nan 0.000 0.442 81 G N -0.025 108.718 108.800 -0.094 0.000 2.645 81 G HA2 0.062 4.040 3.960 0.029 0.000 0.239 81 G HA3 0.062 4.040 3.960 0.029 0.000 0.239 81 G C 0.510 175.345 174.900 -0.108 0.000 1.331 81 G CA 0.106 45.159 45.100 -0.079 0.000 0.890 81 G HN 1.326 nan 8.290 nan 0.000 0.572 82 G N -0.656 108.115 108.800 -0.047 0.000 2.622 82 G HA2 -0.092 3.886 3.960 0.029 0.000 0.307 82 G HA3 -0.092 3.886 3.960 0.029 0.000 0.307 82 G C -0.265 174.643 174.900 0.012 0.000 1.226 82 G CA 1.841 46.947 45.100 0.010 0.000 0.997 82 G HN 1.605 nan 8.290 nan 0.000 0.551 83 P HA 0.248 nan 4.420 nan 0.000 0.249 83 P C 0.634 177.900 177.300 -0.057 0.000 1.229 83 P CA 0.295 63.388 63.100 -0.011 0.000 0.788 83 P CB 0.007 31.710 31.700 0.006 0.000 1.072 84 L N 0.670 121.826 121.223 -0.112 0.000 2.326 84 L HA 0.342 4.699 4.340 0.029 0.000 0.278 84 L C 0.582 177.465 176.870 0.022 0.000 1.092 84 L CA -0.497 54.287 54.840 -0.094 0.000 0.810 84 L CB 0.402 42.313 42.059 -0.247 0.000 1.153 84 L HN -0.186 nan 8.230 nan 0.000 0.439 85 D N 2.199 122.662 120.400 0.105 0.000 2.317 85 D HA 0.520 5.178 4.640 0.029 0.000 0.234 85 D C 0.427 176.789 176.300 0.103 0.000 1.112 85 D CA 0.864 54.911 54.000 0.079 0.000 0.840 85 D CB 1.352 42.188 40.800 0.060 0.000 1.078 85 D HN 0.719 nan 8.370 nan 0.000 0.486 86 G N 3.153 111.975 108.800 0.037 0.000 2.527 86 G HA2 -0.153 3.825 3.960 0.029 0.000 0.227 86 G HA3 -0.153 3.825 3.960 0.029 0.000 0.227 86 G C -0.552 174.359 174.900 0.018 0.000 1.291 86 G CA -0.139 44.950 45.100 -0.019 0.000 0.904 86 G HN 0.620 nan 8.290 nan 0.000 0.577 87 T N 0.699 115.201 114.554 -0.087 0.000 2.824 87 T HA 0.629 4.996 4.350 0.029 0.000 0.282 87 T C -1.341 173.256 174.700 -0.172 0.000 0.993 87 T CA -0.087 61.974 62.100 -0.066 0.000 0.967 87 T CB 1.369 70.166 68.868 -0.118 0.000 0.960 87 T HN 0.528 nan 8.240 nan 0.000 0.441 88 Y N 1.758 121.949 120.300 -0.182 0.000 2.341 88 Y HA 0.476 5.042 4.550 0.028 0.000 0.338 88 Y C 0.769 176.552 175.900 -0.196 0.000 0.965 88 Y CA -1.098 56.886 58.100 -0.193 0.000 1.108 88 Y CB 1.242 39.619 38.460 -0.138 0.000 1.180 88 Y HN 0.316 nan 8.280 nan 0.000 0.458 89 R N 2.766 123.074 120.500 -0.320 0.000 2.254 89 R HA 0.318 4.676 4.340 0.029 0.000 0.318 89 R C -0.831 175.367 176.300 -0.170 0.000 1.031 89 R CA -1.116 54.772 56.100 -0.354 0.000 0.905 89 R CB 1.140 30.953 30.300 -0.812 0.000 1.050 89 R HN 0.560 nan 8.270 nan 0.000 0.456 90 L N 4.519 125.723 121.223 -0.033 0.000 2.513 90 L HA 0.026 4.384 4.340 0.029 0.000 0.272 90 L C 0.629 177.424 176.870 -0.125 0.000 1.187 90 L CA 0.934 55.613 54.840 -0.269 0.000 0.895 90 L CB 0.398 42.147 42.059 -0.518 0.000 1.147 90 L HN 0.790 nan 8.230 nan 0.000 0.483 91 I N 2.510 123.064 120.570 -0.027 0.000 3.718 91 I HA 0.187 4.375 4.170 0.029 0.000 0.297 91 I C -0.240 175.970 176.117 0.154 0.000 1.220 91 I CA 0.089 61.483 61.300 0.156 0.000 1.381 91 I CB 0.271 38.428 38.000 0.262 0.000 1.238 91 I HN 0.901 nan 8.210 nan 0.000 0.448 92 Q N 0.358 120.211 119.800 0.089 0.000 2.702 92 Q HA 0.373 4.731 4.340 0.029 0.000 0.289 92 Q C -1.316 174.786 176.000 0.169 0.000 0.923 92 Q CA -0.838 55.069 55.803 0.174 0.000 0.787 92 Q CB 1.316 30.096 28.738 0.070 0.000 1.476 92 Q HN 0.148 nan 8.270 nan 0.000 0.402 93 F N -1.094 118.971 119.950 0.192 0.000 2.603 93 F HA 0.933 5.458 4.527 -0.004 0.000 0.317 93 F C -0.755 175.067 175.800 0.036 0.000 1.066 93 F CA -0.586 57.429 58.000 0.025 0.000 0.941 93 F CB 1.901 40.867 39.000 -0.056 0.000 1.291 93 F HN 0.895 nan 8.300 nan 0.000 0.472 94 H N -0.827 118.342 119.070 0.165 0.000 2.918 94 H HA 0.625 5.197 4.556 0.027 0.000 0.303 94 H C -2.292 172.900 175.328 -0.226 0.000 1.380 94 H CA -1.143 54.876 56.048 -0.048 0.000 1.134 94 H CB 1.660 31.393 29.762 -0.048 0.000 1.842 94 H HN 0.664 nan 8.280 nan 0.000 0.533 95 F N -0.190 119.783 119.950 0.040 0.000 2.620 95 F HA 0.491 5.027 4.527 0.015 0.000 0.320 95 F C 0.132 176.007 175.800 0.125 0.000 1.069 95 F CA -0.671 57.434 58.000 0.176 0.000 0.953 95 F CB 1.956 41.242 39.000 0.475 0.000 1.322 95 F HN 0.418 nan 8.300 nan 0.000 0.479 96 H N -0.125 119.287 119.070 0.570 0.000 2.637 96 H HA 0.434 5.009 4.556 0.032 0.000 0.363 96 H C -1.452 174.194 175.328 0.530 0.000 1.131 96 H CA -0.915 55.362 56.048 0.381 0.000 1.183 96 H CB 2.363 32.299 29.762 0.289 0.000 1.637 96 H HN 0.817 nan 8.280 nan 0.000 0.531 97 W N 0.856 122.386 121.300 0.382 0.000 2.988 97 W HA 0.650 5.334 4.660 0.040 0.000 0.355 97 W C -0.949 175.750 176.519 0.300 0.000 1.233 97 W CA -1.326 56.174 57.345 0.259 0.000 1.176 97 W CB 0.491 30.065 29.460 0.191 0.000 1.477 97 W HN 0.720 nan 8.180 nan 0.000 0.582 98 G N -0.167 108.903 108.800 0.449 0.000 2.552 98 G HA2 0.424 4.401 3.960 0.029 0.000 0.324 98 G HA3 0.424 4.401 3.960 0.029 0.000 0.324 98 G C 0.333 175.452 174.900 0.366 0.000 1.217 98 G CA -0.401 44.919 45.100 0.366 0.000 0.989 98 G HN 0.952 nan 8.290 nan 0.000 0.490 99 S N -1.315 114.559 115.700 0.290 0.000 2.461 99 S HA 0.221 4.709 4.470 0.029 0.000 0.228 99 S C 0.671 175.374 174.600 0.171 0.000 1.005 99 S CA 0.293 58.627 58.200 0.224 0.000 0.942 99 S CB -0.335 62.978 63.200 0.188 0.000 0.776 99 S HN 0.323 nan 8.310 nan 0.000 0.514 100 L N 0.380 121.696 121.223 0.155 0.000 2.376 100 L HA 0.494 4.852 4.340 0.029 0.000 0.258 100 L C -0.132 176.785 176.870 0.079 0.000 1.013 100 L CA -0.894 54.007 54.840 0.100 0.000 0.822 100 L CB 1.417 43.525 42.059 0.082 0.000 1.388 100 L HN -0.234 nan 8.230 nan 0.000 0.413 101 D N 0.998 121.426 120.400 0.046 0.000 2.263 101 D HA -0.076 4.582 4.640 0.029 0.000 0.208 101 D C 1.716 178.012 176.300 -0.006 0.000 0.971 101 D CA 1.319 55.333 54.000 0.024 0.000 0.867 101 D CB 0.065 40.871 40.800 0.010 0.000 0.929 101 D HN 0.805 nan 8.370 nan 0.000 0.492 102 G N -0.113 108.679 108.800 -0.015 0.000 2.920 102 G HA2 0.003 3.980 3.960 0.029 0.000 0.208 102 G HA3 0.003 3.980 3.960 0.029 0.000 0.208 102 G C 0.410 175.252 174.900 -0.097 0.000 1.159 102 G CA -0.041 45.024 45.100 -0.058 0.000 0.784 102 G HN 0.365 nan 8.290 nan 0.000 0.535 103 Q N -3.355 116.392 119.800 -0.088 0.000 2.534 103 Q HA 0.626 4.984 4.340 0.029 0.000 0.290 103 Q C 0.086 175.929 176.000 -0.262 0.000 0.991 103 Q CA -0.556 55.103 55.803 -0.240 0.000 0.783 103 Q CB 1.614 30.281 28.738 -0.117 0.000 1.470 103 Q HN 0.315 nan 8.270 nan 0.000 0.406 104 G N 0.491 108.869 108.800 -0.703 0.000 3.382 104 G HA2 -0.143 3.835 3.960 0.029 0.000 0.214 104 G HA3 -0.143 3.835 3.960 0.029 0.000 0.214 104 G C 0.044 174.731 174.900 -0.355 0.000 1.025 104 G CA 0.100 44.934 45.100 -0.443 0.000 0.869 104 G HN 1.088 nan 8.290 nan 0.000 0.458 105 S N 0.470 116.011 115.700 -0.265 0.000 2.603 105 S HA 0.624 5.111 4.470 0.029 0.000 0.268 105 S C 0.817 175.396 174.600 -0.036 0.000 1.317 105 S CA 0.482 58.717 58.200 0.058 0.000 1.012 105 S CB 2.154 65.565 63.200 0.352 0.000 0.926 105 S HN 0.343 nan 8.310 nan 0.000 0.539 106 E N 0.740 121.024 120.200 0.140 0.000 2.057 106 E HA 0.024 4.392 4.350 0.029 0.000 0.191 106 E C -0.118 176.462 176.600 -0.033 0.000 0.959 106 E CA 0.468 56.907 56.400 0.066 0.000 0.828 106 E CB -0.316 29.369 29.700 -0.026 0.000 0.800 106 E HN 0.776 nan 8.360 nan 0.000 0.460 107 H N 0.900 120.069 119.070 0.165 0.000 2.852 107 H HA 0.074 4.647 4.556 0.028 0.000 0.362 107 H C 0.172 175.650 175.328 0.250 0.000 1.122 107 H CA 0.622 56.786 56.048 0.193 0.000 1.419 107 H CB 0.651 30.572 29.762 0.265 0.000 1.401 107 H HN 0.070 nan 8.280 nan 0.000 0.609 108 T N -1.054 113.614 114.554 0.189 0.000 2.924 108 T HA 0.626 4.993 4.350 0.029 0.000 0.291 108 T C -0.761 173.909 174.700 -0.051 0.000 1.045 108 T CA -1.041 61.065 62.100 0.009 0.000 1.015 108 T CB 1.303 70.127 68.868 -0.074 0.000 1.103 108 T HN 0.280 nan 8.240 nan 0.000 0.496 109 V N 2.422 122.243 119.914 -0.155 0.000 2.376 109 V HA 0.341 4.479 4.120 0.029 0.000 0.287 109 V C -0.541 175.460 176.094 -0.155 0.000 1.015 109 V CA -0.683 61.506 62.300 -0.184 0.000 0.834 109 V CB 0.840 32.590 31.823 -0.120 0.000 1.001 109 V HN 1.113 nan 8.190 nan 0.000 0.428 110 D N 5.024 125.337 120.400 -0.145 0.000 2.686 110 D HA -0.186 4.471 4.640 0.029 0.000 0.235 110 D C 1.075 177.320 176.300 -0.091 0.000 1.160 110 D CA 0.944 54.893 54.000 -0.086 0.000 0.645 110 D CB -0.446 40.334 40.800 -0.034 0.000 1.039 110 D HN 0.823 nan 8.370 nan 0.000 0.423 111 K N -2.736 117.600 120.400 -0.106 0.000 3.547 111 K HA -0.259 4.078 4.320 0.029 0.000 0.309 111 K C 0.579 177.093 176.600 -0.144 0.000 1.324 111 K CA 1.246 57.471 56.287 -0.103 0.000 0.988 111 K CB -1.297 31.158 32.500 -0.075 0.000 1.261 111 K HN 0.564 nan 8.250 nan 0.000 0.444 112 K N 2.536 122.821 120.400 -0.193 0.000 2.379 112 K HA 0.085 4.423 4.320 0.029 0.000 0.284 112 K C -0.375 176.009 176.600 -0.360 0.000 1.044 112 K CA 0.251 56.359 56.287 -0.298 0.000 0.974 112 K CB 0.433 32.697 32.500 -0.394 0.000 0.962 112 K HN 0.001 nan 8.250 nan 0.000 0.474 113 K N 3.757 123.949 120.400 -0.348 0.000 2.201 113 K HA 0.153 4.490 4.320 0.029 0.000 0.278 113 K C -0.756 175.605 176.600 -0.399 0.000 1.027 113 K CA -0.507 55.579 56.287 -0.335 0.000 0.909 113 K CB 0.757 33.055 32.500 -0.336 0.000 1.062 113 K HN 0.377 nan 8.250 nan 0.000 0.465 114 Y N 0.165 120.327 120.300 -0.231 0.000 2.334 114 Y HA 0.136 4.704 4.550 0.031 0.000 0.325 114 Y C 1.484 177.338 175.900 -0.077 0.000 1.308 114 Y CA -0.038 57.982 58.100 -0.133 0.000 1.389 114 Y CB 0.944 39.364 38.460 -0.067 0.000 1.328 114 Y HN 0.729 nan 8.280 nan 0.000 0.532 115 A N 0.834 123.753 122.820 0.165 0.000 1.969 115 A HA 0.355 4.692 4.320 0.029 0.000 0.218 115 A C 0.819 178.491 177.584 0.148 0.000 1.169 115 A CA 1.606 53.700 52.037 0.096 0.000 0.635 115 A CB -0.534 18.507 19.000 0.069 0.000 0.810 115 A HN 0.744 nan 8.150 nan 0.000 0.445 116 A N -1.755 121.195 122.820 0.217 0.000 2.536 116 A HA 0.680 5.017 4.320 0.029 0.000 0.293 116 A C -1.051 176.733 177.584 0.334 0.000 1.119 116 A CA -0.229 51.982 52.037 0.290 0.000 0.654 116 A CB 0.752 19.900 19.000 0.247 0.000 1.291 116 A HN 0.212 nan 8.150 nan 0.000 0.439 117 E N -0.202 120.209 120.200 0.352 0.000 2.304 117 E HA 0.503 4.870 4.350 0.029 0.000 0.277 117 E C -2.056 174.595 176.600 0.086 0.000 0.898 117 E CA -0.633 55.891 56.400 0.206 0.000 0.764 117 E CB 1.827 31.628 29.700 0.167 0.000 1.216 117 E HN 0.756 nan 8.360 nan 0.000 0.419 118 L N 4.458 125.656 121.223 -0.041 0.000 2.289 118 L HA 0.439 4.796 4.340 0.029 0.000 0.285 118 L C -1.473 175.274 176.870 -0.205 0.000 1.049 118 L CA -0.043 54.589 54.840 -0.348 0.000 0.804 118 L CB 0.965 42.813 42.059 -0.352 0.000 1.195 118 L HN 0.627 nan 8.230 nan 0.000 0.428 119 H N 5.442 124.331 119.070 -0.302 0.000 2.646 119 H HA 0.482 5.055 4.556 0.029 0.000 0.328 119 H C -1.088 174.109 175.328 -0.219 0.000 0.998 119 H CA -0.829 55.103 56.048 -0.194 0.000 1.225 119 H CB 1.422 31.064 29.762 -0.199 0.000 1.457 119 H HN 0.498 nan 8.280 nan 0.000 0.505 120 L N 4.558 125.815 121.223 0.057 0.000 2.262 120 L HA 0.300 4.657 4.340 0.029 0.000 0.288 120 L C -0.467 176.363 176.870 -0.067 0.000 1.035 120 L CA -0.686 54.164 54.840 0.017 0.000 0.820 120 L CB 1.231 43.349 42.059 0.099 0.000 1.204 120 L HN 0.354 nan 8.230 nan 0.000 0.424 121 V N 2.819 122.656 119.914 -0.129 0.000 2.427 121 V HA 0.412 4.549 4.120 0.029 0.000 0.286 121 V C -0.567 175.430 176.094 -0.161 0.000 1.034 121 V CA -0.618 61.673 62.300 -0.015 0.000 0.893 121 V CB 1.132 33.051 31.823 0.160 0.000 0.982 121 V HN 0.653 nan 8.190 nan 0.000 0.452 122 H N 3.237 122.402 119.070 0.158 0.000 2.768 122 H HA 0.627 5.201 4.556 0.031 0.000 0.371 122 H C -0.850 174.701 175.328 0.372 0.000 1.151 122 H CA -0.670 55.488 56.048 0.182 0.000 1.165 122 H CB 1.578 31.396 29.762 0.093 0.000 1.722 122 H HN 0.779 nan 8.280 nan 0.000 0.543 123 W N 1.151 122.682 121.300 0.385 0.000 2.689 123 W HA 0.442 5.118 4.660 0.026 0.000 0.340 123 W C -0.684 175.857 176.519 0.037 0.000 1.060 123 W CA -0.918 56.593 57.345 0.278 0.000 1.218 123 W CB 0.948 30.580 29.460 0.286 0.000 1.410 123 W HN 0.453 nan 8.180 nan 0.000 0.528 124 N N 2.370 121.071 118.700 0.002 0.000 2.427 124 N HA -0.053 4.704 4.740 0.029 0.000 0.269 124 N C 1.486 176.890 175.510 -0.178 0.000 1.235 124 N CA 0.815 53.496 53.050 -0.616 0.000 0.934 124 N CB 1.187 39.336 38.487 -0.562 0.000 1.121 124 N HN 0.532 nan 8.380 nan 0.000 0.480 125 T N 1.170 115.496 114.554 -0.380 0.000 2.977 125 T HA -0.194 4.174 4.350 0.029 0.000 0.271 125 T C 1.559 176.208 174.700 -0.084 0.000 1.105 125 T CA 1.178 63.162 62.100 -0.193 0.000 1.116 125 T CB -0.120 68.576 68.868 -0.287 0.000 0.878 125 T HN 0.705 nan 8.240 nan 0.000 0.509 126 K N 0.018 120.228 120.400 -0.318 0.000 2.360 126 K HA -0.122 4.216 4.320 0.029 0.000 0.201 126 K C 0.892 177.281 176.600 -0.352 0.000 1.046 126 K CA 1.006 57.059 56.287 -0.389 0.000 0.945 126 K CB -0.415 31.740 32.500 -0.575 0.000 0.750 126 K HN 0.437 nan 8.250 nan 0.000 0.464 127 Y N 0.147 120.494 120.300 0.080 0.000 2.458 127 Y HA 0.289 4.856 4.550 0.028 0.000 0.256 127 Y C 1.809 177.755 175.900 0.076 0.000 1.159 127 Y CA -0.198 57.939 58.100 0.061 0.000 1.261 127 Y CB 0.656 39.130 38.460 0.025 0.000 1.119 127 Y HN 0.357 nan 8.280 nan 0.000 0.524 128 G N 0.705 109.679 108.800 0.290 0.000 2.550 128 G HA2 -0.359 3.619 3.960 0.029 0.000 0.233 128 G HA3 -0.359 3.619 3.960 0.029 0.000 0.233 128 G C 0.002 174.928 174.900 0.043 0.000 1.170 128 G CA 0.776 46.006 45.100 0.217 0.000 0.693 128 G HN 0.517 nan 8.290 nan 0.000 0.512 129 D N -1.968 118.274 120.400 -0.263 0.000 2.596 129 D HA 0.591 5.248 4.640 0.029 0.000 0.262 129 D C 0.593 176.360 176.300 -0.888 0.000 1.210 129 D CA -0.367 53.170 54.000 -0.772 0.000 0.873 129 D CB 0.056 40.647 40.800 -0.349 0.000 1.408 129 D HN 0.231 nan 8.370 nan 0.000 0.441 130 F N 0.782 120.011 119.950 -1.201 0.000 2.134 130 F HA 0.114 4.661 4.527 0.034 0.000 0.299 130 F C 2.138 177.735 175.800 -0.338 0.000 1.097 130 F CA 2.259 59.781 58.000 -0.796 0.000 1.264 130 F CB -0.357 38.264 39.000 -0.631 0.000 1.001 130 F HN 0.510 nan 8.300 nan 0.000 0.479 131 G N 0.389 109.079 108.800 -0.184 0.000 2.432 131 G HA2 -0.215 3.763 3.960 0.029 0.000 0.219 131 G HA3 -0.215 3.763 3.960 0.029 0.000 0.219 131 G C 1.754 176.523 174.900 -0.220 0.000 1.135 131 G CA 0.586 45.588 45.100 -0.165 0.000 0.767 131 G HN 0.185 nan 8.290 nan 0.000 0.550 132 K N 0.793 121.070 120.400 -0.205 0.000 2.103 132 K HA 0.153 4.491 4.320 0.029 0.000 0.204 132 K C 2.880 179.329 176.600 -0.252 0.000 1.052 132 K CA 0.987 57.169 56.287 -0.174 0.000 0.945 132 K CB -0.580 31.871 32.500 -0.082 0.000 0.722 132 K HN 0.248 nan 8.250 nan 0.000 0.443 133 A N 1.587 124.266 122.820 -0.236 0.000 1.933 133 A HA -0.131 4.206 4.320 0.029 0.000 0.218 133 A C 2.265 179.662 177.584 -0.312 0.000 1.175 133 A CA 1.913 53.841 52.037 -0.182 0.000 0.628 133 A CB -0.817 18.211 19.000 0.048 0.000 0.814 133 A HN 0.168 nan 8.150 nan 0.000 0.444 134 V N -2.430 117.226 119.914 -0.431 0.000 3.078 134 V HA -0.164 3.973 4.120 0.029 0.000 0.265 134 V C 1.465 177.411 176.094 -0.246 0.000 1.122 134 V CA 1.918 63.996 62.300 -0.369 0.000 1.141 134 V CB -1.068 30.481 31.823 -0.458 0.000 0.735 134 V HN 0.642 nan 8.190 nan 0.000 0.498 135 Q N 0.270 119.916 119.800 -0.258 0.000 2.280 135 Q HA 0.233 4.590 4.340 0.029 0.000 0.202 135 Q C -0.166 175.691 176.000 -0.239 0.000 0.903 135 Q CA 0.059 55.737 55.803 -0.207 0.000 0.948 135 Q CB 0.274 28.900 28.738 -0.187 0.000 1.058 135 Q HN 0.663 nan 8.270 nan 0.000 0.493 136 Q N 0.125 119.746 119.800 -0.297 0.000 2.365 136 Q HA 0.230 4.588 4.340 0.029 0.000 0.269 136 Q C -2.042 173.875 176.000 -0.138 0.000 1.061 136 Q CA -2.257 53.356 55.803 -0.317 0.000 0.816 136 Q CB 1.453 29.742 28.738 -0.747 0.000 1.325 136 Q HN -0.111 nan 8.270 nan 0.000 0.446 137 P HA -0.112 nan 4.420 nan 0.000 0.223 137 P C 0.018 177.347 177.300 0.048 0.000 1.151 137 P CA 1.183 64.284 63.100 0.002 0.000 0.787 137 P CB 0.365 32.077 31.700 0.019 0.000 0.788 138 D N -1.387 119.075 120.400 0.103 0.000 2.772 138 D HA 0.173 4.831 4.640 0.029 0.000 0.272 138 D C 1.480 177.971 176.300 0.319 0.000 1.314 138 D CA -0.616 53.504 54.000 0.201 0.000 0.835 138 D CB -0.819 40.118 40.800 0.229 0.000 1.080 138 D HN -0.000 nan 8.370 nan 0.000 0.482 139 G N 0.133 109.047 108.800 0.190 0.000 2.408 139 G HA2 0.133 4.110 3.960 0.029 0.000 0.215 139 G HA3 0.133 4.110 3.960 0.029 0.000 0.215 139 G C 0.607 175.686 174.900 0.298 0.000 1.156 139 G CA 0.251 45.475 45.100 0.207 0.000 0.793 139 G HN 0.296 nan 8.290 nan 0.000 0.535 140 L N -0.166 121.202 121.223 0.243 0.000 2.341 140 L HA 0.745 5.103 4.340 0.029 0.000 0.267 140 L C -0.630 176.302 176.870 0.104 0.000 1.009 140 L CA -1.158 53.836 54.840 0.256 0.000 0.819 140 L CB 2.436 44.542 42.059 0.078 0.000 1.323 140 L HN 0.040 nan 8.230 nan 0.000 0.425 141 A N 1.942 124.767 122.820 0.009 0.000 2.335 141 A HA 0.736 5.074 4.320 0.029 0.000 0.304 141 A C -1.011 176.439 177.584 -0.222 0.000 1.118 141 A CA -0.450 51.368 52.037 -0.366 0.000 0.757 141 A CB 1.474 19.991 19.000 -0.805 0.000 1.188 141 A HN 0.349 nan 8.150 nan 0.000 0.460 142 V N 3.457 123.070 119.914 -0.502 0.000 2.384 142 V HA 0.369 4.507 4.120 0.029 0.000 0.287 142 V C -0.470 175.433 176.094 -0.318 0.000 1.020 142 V CA -0.518 61.490 62.300 -0.487 0.000 0.850 142 V CB 1.320 32.477 31.823 -1.109 0.000 0.987 142 V HN 0.809 nan 8.190 nan 0.000 0.436 143 L N 5.339 126.540 121.223 -0.037 0.000 2.260 143 L HA 0.791 5.149 4.340 0.029 0.000 0.289 143 L C 0.560 177.504 176.870 0.123 0.000 1.057 143 L CA 0.425 55.274 54.840 0.015 0.000 0.811 143 L CB 0.723 42.812 42.059 0.049 0.000 1.184 143 L HN 0.699 nan 8.230 nan 0.000 0.429 144 G N 6.338 115.240 108.800 0.170 0.000 2.379 144 G HA2 0.653 4.631 3.960 0.029 0.000 0.327 144 G HA3 0.653 4.631 3.960 0.029 0.000 0.327 144 G C -0.963 173.892 174.900 -0.075 0.000 1.145 144 G CA -0.464 44.773 45.100 0.229 0.000 0.905 144 G HN 0.603 nan 8.290 nan 0.000 0.466 145 I N 1.538 122.031 120.570 -0.129 0.000 2.499 145 I HA 0.291 4.478 4.170 0.029 0.000 0.288 145 I C -0.868 175.124 176.117 -0.208 0.000 1.048 145 I CA -0.659 60.528 61.300 -0.189 0.000 1.062 145 I CB 2.116 40.077 38.000 -0.065 0.000 1.238 145 I HN 0.241 nan 8.210 nan 0.000 0.426 146 F N 5.825 125.719 119.950 -0.094 0.000 2.429 146 F HA 0.352 4.896 4.527 0.029 0.000 0.348 146 F C 0.012 175.711 175.800 -0.168 0.000 1.109 146 F CA -0.329 57.522 58.000 -0.249 0.000 1.232 146 F CB 0.571 39.042 39.000 -0.880 0.000 1.157 146 F HN 0.160 nan 8.300 nan 0.000 0.564 147 L N 3.658 124.981 121.223 0.167 0.000 2.313 147 L HA 0.418 4.775 4.340 0.029 0.000 0.283 147 L C -0.176 176.805 176.870 0.184 0.000 1.013 147 L CA -0.642 54.277 54.840 0.132 0.000 0.816 147 L CB 1.460 43.584 42.059 0.110 0.000 1.236 147 L HN 0.586 nan 8.230 nan 0.000 0.419 148 K N 2.036 122.533 120.400 0.162 0.000 2.221 148 K HA 0.789 5.126 4.320 0.029 0.000 0.243 148 K C -1.122 175.523 176.600 0.075 0.000 0.968 148 K CA -0.916 55.478 56.287 0.178 0.000 0.846 148 K CB 1.910 34.547 32.500 0.230 0.000 1.141 148 K HN 0.166 nan 8.250 nan 0.000 0.434 149 V N 1.633 121.577 119.914 0.049 0.000 2.432 149 V HA 0.470 4.608 4.120 0.029 0.000 0.271 149 V C 0.512 176.617 176.094 0.018 0.000 1.046 149 V CA 0.555 62.863 62.300 0.014 0.000 0.945 149 V CB 0.319 32.142 31.823 0.000 0.000 0.992 149 V HN 1.098 nan 8.190 nan 0.000 0.471 150 G N 3.678 112.485 108.800 0.012 0.000 3.078 150 G HA2 0.322 4.300 3.960 0.029 0.000 0.131 150 G HA3 0.322 4.300 3.960 0.029 0.000 0.131 150 G C -0.125 174.780 174.900 0.009 0.000 1.219 150 G CA 0.299 45.407 45.100 0.014 0.000 1.319 150 G HN 0.798 nan 8.290 nan 0.000 0.653 151 S N 0.426 116.133 115.700 0.012 0.000 2.592 151 S HA 0.669 5.156 4.470 0.029 0.000 0.271 151 S C 0.570 175.177 174.600 0.011 0.000 1.326 151 S CA 0.433 58.639 58.200 0.011 0.000 1.024 151 S CB 1.325 64.533 63.200 0.013 0.000 0.921 151 S HN 1.773 nan 8.310 nan 0.000 0.527 152 A N 1.261 124.088 122.820 0.012 0.000 2.483 152 A HA 0.389 4.726 4.320 0.029 0.000 0.238 152 A C 0.324 177.924 177.584 0.027 0.000 1.070 152 A CA -0.270 51.776 52.037 0.016 0.000 0.770 152 A CB -0.177 18.834 19.000 0.019 0.000 1.008 152 A HN 0.783 nan 8.150 nan 0.000 0.497 153 K N 2.941 123.363 120.400 0.037 0.000 2.268 153 K HA 0.431 4.768 4.320 0.029 0.000 0.276 153 K C -2.233 174.414 176.600 0.079 0.000 1.080 153 K CA -2.169 54.153 56.287 0.058 0.000 0.910 153 K CB 0.985 33.529 32.500 0.073 0.000 1.163 153 K HN 0.296 nan 8.250 nan 0.000 0.465 154 P HA -0.082 nan 4.420 nan 0.000 0.216 154 P C 0.873 178.238 177.300 0.110 0.000 1.150 154 P CA 0.996 64.140 63.100 0.073 0.000 0.837 154 P CB 0.289 32.018 31.700 0.049 0.000 0.786 155 G N -0.679 108.191 108.800 0.116 0.000 2.598 155 G HA2 -0.167 3.810 3.960 0.029 0.000 0.215 155 G HA3 -0.167 3.810 3.960 0.029 0.000 0.215 155 G C 1.267 176.368 174.900 0.334 0.000 1.131 155 G CA 0.137 45.331 45.100 0.156 0.000 0.785 155 G HN 0.231 nan 8.290 nan 0.000 0.539 156 L N -0.257 121.138 121.223 0.287 0.000 2.477 156 L HA 0.282 4.640 4.340 0.029 0.000 0.220 156 L C 2.509 179.554 176.870 0.291 0.000 1.106 156 L CA 1.015 56.058 54.840 0.338 0.000 0.851 156 L CB 0.014 42.212 42.059 0.231 0.000 0.994 156 L HN 0.181 nan 8.230 nan 0.000 0.462 157 Q N 0.447 120.383 119.800 0.226 0.000 2.096 157 Q HA -0.272 4.085 4.340 0.029 0.000 0.204 157 Q C 2.256 178.369 176.000 0.189 0.000 0.982 157 Q CA 2.031 57.933 55.803 0.165 0.000 0.850 157 Q CB -0.236 28.572 28.738 0.116 0.000 0.901 157 Q HN 0.496 nan 8.270 nan 0.000 0.422 158 K N -0.944 119.629 120.400 0.288 0.000 2.103 158 K HA -0.138 4.200 4.320 0.029 0.000 0.207 158 K C 1.793 178.609 176.600 0.359 0.000 1.048 158 K CA 1.445 57.926 56.287 0.324 0.000 0.930 158 K CB -0.039 32.718 32.500 0.430 0.000 0.716 158 K HN 0.151 nan 8.250 nan 0.000 0.444 159 V N 0.494 120.598 119.914 0.315 0.000 2.295 159 V HA -0.232 3.906 4.120 0.029 0.000 0.246 159 V C 2.303 178.282 176.094 -0.192 0.000 1.049 159 V CA 1.578 63.874 62.300 -0.007 0.000 1.024 159 V CB -0.226 31.637 31.823 0.066 0.000 0.648 159 V HN 0.152 nan 8.190 nan 0.000 0.447 160 V N 0.240 120.121 119.914 -0.055 0.000 2.332 160 V HA -0.270 3.868 4.120 0.029 0.000 0.248 160 V C 2.277 178.303 176.094 -0.113 0.000 1.055 160 V CA 2.184 64.424 62.300 -0.100 0.000 1.038 160 V CB -0.744 31.100 31.823 0.035 0.000 0.651 160 V HN 0.565 nan 8.190 nan 0.000 0.450 161 D N -0.512 119.870 120.400 -0.029 0.000 2.221 161 D HA -0.130 4.527 4.640 0.029 0.000 0.204 161 D C 1.914 178.181 176.300 -0.054 0.000 0.982 161 D CA 1.222 55.213 54.000 -0.015 0.000 0.857 161 D CB -0.055 40.771 40.800 0.044 0.000 0.934 161 D HN 0.378 nan 8.370 nan 0.000 0.475 162 V N 0.465 120.320 119.914 -0.098 0.000 3.506 162 V HA 0.025 4.162 4.120 0.029 0.000 0.263 162 V C 2.063 178.002 176.094 -0.259 0.000 1.203 162 V CA 0.242 62.461 62.300 -0.134 0.000 1.133 162 V CB -0.043 31.734 31.823 -0.077 0.000 0.802 162 V HN 0.132 nan 8.190 nan 0.000 0.459 163 L N -0.399 120.615 121.223 -0.349 0.000 2.127 163 L HA -0.157 4.201 4.340 0.029 0.000 0.211 163 L C 2.234 178.953 176.870 -0.252 0.000 1.089 163 L CA 1.618 56.209 54.840 -0.415 0.000 0.757 163 L CB -0.726 41.029 42.059 -0.507 0.000 0.899 163 L HN 0.312 nan 8.230 nan 0.000 0.434 164 D N -0.124 120.171 120.400 -0.174 0.000 2.182 164 D HA -0.159 4.499 4.640 0.029 0.000 0.201 164 D C 2.319 178.557 176.300 -0.102 0.000 0.986 164 D CA 1.695 55.627 54.000 -0.114 0.000 0.847 164 D CB 0.044 40.796 40.800 -0.081 0.000 0.942 164 D HN 0.365 nan 8.370 nan 0.000 0.467 165 S N -0.127 115.504 115.700 -0.115 0.000 2.558 165 S HA -0.014 4.474 4.470 0.029 0.000 0.217 165 S C 1.320 175.857 174.600 -0.104 0.000 0.975 165 S CA -0.216 57.929 58.200 -0.092 0.000 0.912 165 S CB -0.392 62.762 63.200 -0.077 0.000 0.776 165 S HN 0.402 nan 8.310 nan 0.000 0.526 166 I N -2.296 118.189 120.570 -0.142 0.000 3.083 166 I HA 0.514 4.702 4.170 0.029 0.000 0.336 166 I C 0.956 177.006 176.117 -0.113 0.000 1.497 166 I CA -0.752 60.469 61.300 -0.132 0.000 0.936 166 I CB 0.483 38.376 38.000 -0.179 0.000 1.671 166 I HN -0.052 nan 8.210 nan 0.000 0.535 167 K N 1.649 121.995 120.400 -0.089 0.000 2.097 167 K HA -0.041 4.297 4.320 0.029 0.000 0.206 167 K C 0.742 177.319 176.600 -0.039 0.000 1.049 167 K CA 1.864 58.109 56.287 -0.070 0.000 0.933 167 K CB 0.111 32.579 32.500 -0.054 0.000 0.717 167 K HN 0.699 nan 8.250 nan 0.000 0.442 168 T N -1.601 112.935 114.554 -0.030 0.000 2.942 168 T HA 0.247 4.615 4.350 0.029 0.000 0.289 168 T C -0.644 174.051 174.700 -0.009 0.000 1.044 168 T CA -1.093 61.000 62.100 -0.011 0.000 1.023 168 T CB 1.867 70.730 68.868 -0.009 0.000 1.123 168 T HN 0.068 nan 8.240 nan 0.000 0.512 169 K N 0.180 120.579 120.400 -0.002 0.000 2.472 169 K HA 0.320 4.658 4.320 0.029 0.000 0.280 169 K C 1.389 177.976 176.600 -0.022 0.000 1.028 169 K CA 1.296 57.574 56.287 -0.014 0.000 1.045 169 K CB -0.670 31.811 32.500 -0.031 0.000 0.902 169 K HN 1.120 nan 8.250 nan 0.000 0.478 170 G N 3.105 111.893 108.800 -0.021 0.000 2.213 170 G HA2 -0.201 3.777 3.960 0.029 0.000 0.236 170 G HA3 -0.201 3.777 3.960 0.029 0.000 0.236 170 G C -0.317 174.570 174.900 -0.022 0.000 0.991 170 G CA -0.200 44.888 45.100 -0.020 0.000 0.629 170 G HN 0.542 nan 8.290 nan 0.000 0.517 171 K N 1.567 121.951 120.400 -0.026 0.000 2.298 171 K HA 0.567 4.904 4.320 0.029 0.000 0.280 171 K C 0.500 177.073 176.600 -0.046 0.000 1.032 171 K CA 0.604 56.869 56.287 -0.037 0.000 0.958 171 K CB 1.495 33.969 32.500 -0.045 0.000 0.978 171 K HN 0.734 nan 8.250 nan 0.000 0.472 172 S N 0.213 115.884 115.700 -0.047 0.000 2.632 172 S HA 0.876 5.363 4.470 0.029 0.000 0.289 172 S C -1.003 173.562 174.600 -0.058 0.000 1.115 172 S CA -0.946 57.219 58.200 -0.058 0.000 0.889 172 S CB 2.235 65.410 63.200 -0.043 0.000 1.116 172 S HN 0.603 nan 8.310 nan 0.000 0.486 173 A N 0.861 123.642 122.820 -0.065 0.000 2.539 173 A HA 0.695 5.032 4.320 0.029 0.000 0.296 173 A C -1.394 176.194 177.584 0.006 0.000 1.073 173 A CA -0.829 51.188 52.037 -0.035 0.000 0.700 173 A CB 0.892 19.864 19.000 -0.046 0.000 1.296 173 A HN 0.776 nan 8.150 nan 0.000 0.405 174 D N 0.299 120.715 120.400 0.026 0.000 2.488 174 D HA 0.287 4.945 4.640 0.029 0.000 0.238 174 D C -0.898 175.487 176.300 0.143 0.000 1.138 174 D CA 1.322 55.350 54.000 0.046 0.000 0.873 174 D CB 0.312 41.123 40.800 0.017 0.000 1.183 174 D HN 0.349 nan 8.370 nan 0.000 0.458 175 F N 1.464 121.356 119.950 -0.097 0.000 2.520 175 F HA 0.064 4.738 4.527 0.244 0.000 0.371 175 F C 0.059 175.808 175.800 -0.084 0.000 1.540 175 F CA -0.458 57.479 58.000 -0.105 0.000 1.091 175 F CB 0.216 39.110 39.000 -0.177 0.000 1.488 175 F HN 0.096 nan 8.300 nan 0.000 0.538 176 T N -2.249 112.219 114.554 -0.142 0.000 2.849 176 T HA 0.294 4.662 4.350 0.029 0.000 0.284 176 T C 0.528 175.129 174.700 -0.166 0.000 1.004 176 T CA -0.085 61.936 62.100 -0.130 0.000 1.021 176 T CB 0.946 69.773 68.868 -0.068 0.000 1.013 176 T HN 0.416 nan 8.240 nan 0.000 0.527 177 N N -1.264 117.384 118.700 -0.088 0.000 2.747 177 N HA -0.183 4.575 4.740 0.029 0.000 0.249 177 N C -1.034 174.439 175.510 -0.062 0.000 1.107 177 N CA 0.458 53.472 53.050 -0.059 0.000 0.707 177 N CB -1.799 36.651 38.487 -0.062 0.000 1.054 177 N HN 0.650 nan 8.380 nan 0.000 0.555 178 F N 1.353 121.183 119.950 -0.199 0.000 2.408 178 F HA 0.392 4.807 4.527 -0.187 0.000 0.344 178 F C 0.103 175.974 175.800 0.118 0.000 1.112 178 F CA -1.100 56.826 58.000 -0.122 0.000 1.096 178 F CB 0.958 39.814 39.000 -0.239 0.000 1.129 178 F HN -0.039 nan 8.300 nan 0.000 0.486 179 D N 8.353 128.300 120.400 -0.755 0.000 2.412 179 D HA 0.292 4.950 4.640 0.029 0.000 0.224 179 D C -1.812 174.201 176.300 -0.478 0.000 1.093 179 D CA -2.612 51.151 54.000 -0.396 0.000 0.850 179 D CB 1.521 42.163 40.800 -0.263 0.000 1.046 179 D HN 0.280 nan 8.370 nan 0.000 0.507 180 P HA -0.062 nan 4.420 nan 0.000 0.230 180 P C 1.044 178.432 177.300 0.146 0.000 1.158 180 P CA 0.375 63.589 63.100 0.191 0.000 0.769 180 P CB 0.418 32.195 31.700 0.128 0.000 0.807 181 R N -0.101 120.483 120.500 0.140 0.000 2.193 181 R HA -0.021 4.337 4.340 0.029 0.000 0.229 181 R C 2.458 178.781 176.300 0.039 0.000 1.110 181 R CA 1.294 57.469 56.100 0.124 0.000 0.988 181 R CB -1.024 29.326 30.300 0.083 0.000 0.871 181 R HN 0.234 nan 8.270 nan 0.000 0.458 182 G N 0.266 109.057 108.800 -0.015 0.000 2.776 182 G HA2 -0.116 3.862 3.960 0.029 0.000 0.209 182 G HA3 -0.116 3.862 3.960 0.029 0.000 0.209 182 G C 1.147 176.085 174.900 0.064 0.000 1.145 182 G CA 0.154 45.253 45.100 -0.002 0.000 0.791 182 G HN 0.185 nan 8.290 nan 0.000 0.530 183 L N -0.120 121.152 121.223 0.083 0.000 2.607 183 L HA 0.369 4.726 4.340 0.029 0.000 0.228 183 L C 0.607 177.509 176.870 0.053 0.000 1.123 183 L CA -0.207 54.689 54.840 0.094 0.000 0.890 183 L CB 0.062 42.151 42.059 0.050 0.000 1.103 183 L HN 0.073 nan 8.230 nan 0.000 0.468 184 L N 1.047 122.293 121.223 0.038 0.000 2.399 184 L HA 0.358 4.715 4.340 0.029 0.000 0.266 184 L C -1.886 174.986 176.870 0.004 0.000 1.114 184 L CA -1.849 52.998 54.840 0.011 0.000 0.804 184 L CB 0.414 42.467 42.059 -0.009 0.000 1.146 184 L HN -0.163 nan 8.230 nan 0.000 0.451 185 P HA 0.153 nan 4.420 nan 0.000 0.279 185 P C -0.068 177.215 177.300 -0.028 0.000 1.282 185 P CA -0.426 62.665 63.100 -0.014 0.000 0.788 185 P CB 0.951 32.637 31.700 -0.022 0.000 1.139 186 E N -0.679 119.502 120.200 -0.032 0.000 2.047 186 E HA -0.064 4.304 4.350 0.029 0.000 0.191 186 E C 0.869 177.436 176.600 -0.054 0.000 0.987 186 E CA 1.032 57.409 56.400 -0.039 0.000 0.799 186 E CB -0.223 29.456 29.700 -0.036 0.000 0.752 186 E HN 0.319 nan 8.360 nan 0.000 0.449 187 S N -0.088 115.570 115.700 -0.070 0.000 2.562 187 S HA 0.217 4.704 4.470 0.029 0.000 0.275 187 S C 0.435 174.983 174.600 -0.086 0.000 1.281 187 S CA -0.516 57.627 58.200 -0.093 0.000 1.045 187 S CB 0.630 63.744 63.200 -0.143 0.000 0.962 187 S HN 0.151 nan 8.310 nan 0.000 0.503 188 L N 2.860 124.043 121.223 -0.067 0.000 2.741 188 L HA 0.296 4.654 4.340 0.029 0.000 0.237 188 L C -0.132 176.763 176.870 0.042 0.000 1.178 188 L CA -0.312 54.516 54.840 -0.021 0.000 0.973 188 L CB -0.087 41.964 42.059 -0.014 0.000 1.255 188 L HN 0.533 nan 8.230 nan 0.000 0.498 189 D N 1.297 121.632 120.400 -0.108 0.000 2.472 189 D HA 0.167 4.825 4.640 0.029 0.000 0.237 189 D C -0.463 175.735 176.300 -0.171 0.000 1.141 189 D CA 0.841 54.702 54.000 -0.233 0.000 0.875 189 D CB 0.552 40.966 40.800 -0.643 0.000 1.192 189 D HN 0.135 nan 8.370 nan 0.000 0.450 190 Y N -1.378 118.852 120.300 -0.116 0.000 2.638 190 Y HA 0.585 5.153 4.550 0.030 0.000 0.335 190 Y C -1.431 174.443 175.900 -0.042 0.000 1.155 190 Y CA -1.481 56.560 58.100 -0.100 0.000 1.046 190 Y CB 0.924 39.376 38.460 -0.015 0.000 1.303 190 Y HN 0.238 nan 8.280 nan 0.000 0.460 191 W N 0.955 122.523 121.300 0.447 0.000 2.578 191 W HA 0.639 5.316 4.660 0.028 0.000 0.346 191 W C -0.650 176.125 176.519 0.428 0.000 1.075 191 W CA -0.746 56.805 57.345 0.343 0.000 1.233 191 W CB 2.283 31.904 29.460 0.268 0.000 1.358 191 W HN 0.724 nan 8.180 nan 0.000 0.574 192 T N 2.216 117.133 114.554 0.605 0.000 2.933 192 T HA 0.641 5.008 4.350 0.029 0.000 0.305 192 T C -1.726 173.228 174.700 0.423 0.000 1.092 192 T CA -0.256 62.106 62.100 0.437 0.000 1.008 192 T CB 1.328 70.393 68.868 0.329 0.000 1.102 192 T HN 0.333 nan 8.240 nan 0.000 0.469 193 Y N 2.046 122.484 120.300 0.231 0.000 2.592 193 Y HA 0.755 5.323 4.550 0.029 0.000 0.334 193 Y C -3.261 172.772 175.900 0.222 0.000 1.136 193 Y CA -2.535 55.680 58.100 0.192 0.000 1.042 193 Y CB 0.772 39.331 38.460 0.165 0.000 1.325 193 Y HN 0.397 nan 8.280 nan 0.000 0.457 194 P HA 0.485 nan 4.420 nan 0.000 0.282 194 P C -0.416 176.985 177.300 0.169 0.000 1.262 194 P CA 0.461 63.604 63.100 0.071 0.000 0.773 194 P CB 1.810 33.583 31.700 0.120 0.000 0.879 195 G N 1.775 110.666 108.800 0.153 0.000 3.003 195 G HA2 0.652 4.630 3.960 0.029 0.000 0.243 195 G HA3 0.652 4.630 3.960 0.029 0.000 0.243 195 G C -0.989 174.095 174.900 0.307 0.000 1.176 195 G CA -0.361 44.949 45.100 0.351 0.000 0.812 195 G HN 0.652 nan 8.290 nan 0.000 0.584 196 S N -1.416 114.545 115.700 0.434 0.000 2.685 196 S HA 0.701 5.188 4.470 0.029 0.000 0.282 196 S C -0.538 174.292 174.600 0.383 0.000 1.159 196 S CA -0.752 57.619 58.200 0.285 0.000 0.833 196 S CB 1.080 64.391 63.200 0.184 0.000 1.151 196 S HN 0.636 nan 8.310 nan 0.000 0.485 197 L N 1.635 122.975 121.223 0.193 0.000 2.483 197 L HA 0.218 4.576 4.340 0.029 0.000 0.276 197 L C 1.723 178.701 176.870 0.180 0.000 1.213 197 L CA 0.185 55.136 54.840 0.185 0.000 0.843 197 L CB 0.486 42.562 42.059 0.028 0.000 1.107 197 L HN 1.087 nan 8.230 nan 0.000 0.487 198 T N -3.240 111.459 114.554 0.243 0.000 3.122 198 T HA 0.086 4.454 4.350 0.029 0.000 0.250 198 T C 0.492 175.252 174.700 0.100 0.000 1.067 198 T CA 0.070 62.288 62.100 0.196 0.000 0.966 198 T CB -0.316 68.687 68.868 0.225 0.000 1.002 198 T HN 0.736 nan 8.240 nan 0.000 0.542 199 T N -1.160 113.273 114.554 -0.201 0.000 2.916 199 T HA 0.635 5.003 4.350 0.029 0.000 0.292 199 T C -3.400 170.600 174.700 -1.167 0.000 1.055 199 T CA -2.505 59.063 62.100 -0.887 0.000 1.009 199 T CB 1.673 70.085 68.868 -0.760 0.000 1.118 199 T HN -0.241 nan 8.240 nan 0.000 0.497 200 P HA 0.120 nan 4.420 nan 0.000 0.263 200 P C -1.759 174.809 177.300 -1.220 0.000 1.175 200 P CA -0.879 61.045 63.100 -1.960 0.000 0.761 200 P CB 0.074 30.066 31.700 -2.846 0.000 0.794 201 P HA 0.131 nan 4.420 nan 0.000 0.257 201 P C 0.129 177.150 177.300 -0.465 0.000 1.325 201 P CA 0.074 62.675 63.100 -0.832 0.000 0.850 201 P CB -0.050 31.495 31.700 -0.259 0.000 1.324 202 L N -2.568 118.392 121.223 -0.438 0.000 4.001 202 L HA -0.214 4.143 4.340 0.029 0.000 0.413 202 L C 0.328 177.154 176.870 -0.072 0.000 1.185 202 L CA 0.107 54.824 54.840 -0.205 0.000 0.963 202 L CB -2.261 39.709 42.059 -0.149 0.000 1.976 202 L HN 0.096 nan 8.230 nan 0.000 0.939 203 L N 0.642 121.817 121.223 -0.081 0.000 2.485 203 L HA 0.018 4.376 4.340 0.029 0.000 0.275 203 L C 1.267 178.136 176.870 -0.002 0.000 1.207 203 L CA 0.436 55.252 54.840 -0.041 0.000 0.855 203 L CB 0.186 42.202 42.059 -0.072 0.000 1.114 203 L HN 0.148 nan 8.230 nan 0.000 0.485 204 E N 2.301 122.506 120.200 0.009 0.000 2.122 204 E HA 0.083 4.450 4.350 0.029 0.000 0.288 204 E C 0.161 176.771 176.600 0.017 0.000 1.260 204 E CA -0.231 56.193 56.400 0.039 0.000 1.344 204 E CB 0.105 29.835 29.700 0.050 0.000 1.337 204 E HN 0.733 nan 8.360 nan 0.000 0.484 205 C N -1.458 117.842 119.300 0.001 0.000 3.386 205 C HA 0.410 4.887 4.460 0.029 0.000 0.279 205 C C 0.371 175.344 174.990 -0.028 0.000 1.508 205 C CA -0.624 58.377 59.018 -0.029 0.000 1.801 205 C CB -0.896 26.794 27.740 -0.083 0.000 2.798 205 C HN 0.117 nan 8.230 nan 0.000 0.605 206 V N 2.121 122.010 119.914 -0.042 0.000 2.417 206 V HA 0.449 4.586 4.120 0.029 0.000 0.291 206 V C 0.101 176.065 176.094 -0.216 0.000 1.024 206 V CA 0.324 62.508 62.300 -0.192 0.000 0.861 206 V CB 1.750 33.336 31.823 -0.395 0.000 0.985 206 V HN 0.433 nan 8.190 nan 0.000 0.436 207 T N 4.704 119.096 114.554 -0.269 0.000 2.727 207 T HA 0.269 4.636 4.350 0.029 0.000 0.298 207 T C -0.472 173.968 174.700 -0.433 0.000 0.942 207 T CA 0.008 61.946 62.100 -0.272 0.000 0.997 207 T CB 0.037 68.761 68.868 -0.241 0.000 0.917 207 T HN 0.561 nan 8.240 nan 0.000 0.487 208 W N 3.791 124.861 121.300 -0.384 0.000 2.287 208 W HA 0.535 5.211 4.660 0.027 0.000 0.313 208 W C -0.013 176.355 176.519 -0.252 0.000 1.267 208 W CA -0.714 56.403 57.345 -0.380 0.000 1.201 208 W CB 0.480 29.538 29.460 -0.670 0.000 1.196 208 W HN 0.459 nan 8.180 nan 0.000 0.536 209 I N 4.734 125.322 120.570 0.030 0.000 2.439 209 I HA 0.240 4.427 4.170 0.029 0.000 0.283 209 I C -0.805 175.371 176.117 0.099 0.000 1.023 209 I CA -0.899 60.393 61.300 -0.013 0.000 1.100 209 I CB 1.019 38.837 38.000 -0.305 0.000 1.238 209 I HN -0.086 nan 8.210 nan 0.000 0.445 210 V N 7.010 127.059 119.914 0.225 0.000 2.384 210 V HA 0.391 4.529 4.120 0.029 0.000 0.287 210 V C 0.270 176.510 176.094 0.243 0.000 1.020 210 V CA -0.634 61.763 62.300 0.163 0.000 0.850 210 V CB 1.780 33.675 31.823 0.120 0.000 0.987 210 V HN 0.498 nan 8.190 nan 0.000 0.436 211 L N 4.378 125.643 121.223 0.070 0.000 2.416 211 L HA 0.286 4.643 4.340 0.029 0.000 0.272 211 L C 1.740 178.662 176.870 0.087 0.000 1.161 211 L CA -0.049 54.817 54.840 0.044 0.000 0.845 211 L CB 0.565 42.612 42.059 -0.021 0.000 1.119 211 L HN 0.722 nan 8.230 nan 0.000 0.464 212 K N 2.506 122.806 120.400 -0.167 0.000 2.057 212 K HA -0.125 4.213 4.320 0.029 0.000 0.207 212 K C 0.661 177.255 176.600 -0.010 0.000 1.049 212 K CA 1.184 57.297 56.287 -0.291 0.000 0.931 212 K CB 0.211 32.175 32.500 -0.893 0.000 0.714 212 K HN 0.630 nan 8.250 nan 0.000 0.440 213 E N 2.372 122.526 120.200 -0.077 0.000 2.152 213 E HA 0.154 4.521 4.350 0.029 0.000 0.285 213 E C -2.375 174.237 176.600 0.020 0.000 1.043 213 E CA -2.577 53.804 56.400 -0.032 0.000 0.839 213 E CB 1.036 30.690 29.700 -0.077 0.000 1.069 213 E HN 0.146 nan 8.360 nan 0.000 0.399 214 P HA 0.094 nan 4.420 nan 0.000 0.274 214 P C -0.061 177.253 177.300 0.024 0.000 1.237 214 P CA -0.181 62.923 63.100 0.006 0.000 0.793 214 P CB 0.682 32.344 31.700 -0.063 0.000 0.977 215 I N -1.876 118.713 120.570 0.032 0.000 2.532 215 I HA 0.419 4.606 4.170 0.029 0.000 0.292 215 I C -0.102 176.046 176.117 0.051 0.000 1.014 215 I CA -0.468 60.857 61.300 0.042 0.000 1.340 215 I CB 1.005 39.036 38.000 0.052 0.000 1.422 215 I HN 0.069 nan 8.210 nan 0.000 0.528 216 S N 4.431 120.157 115.700 0.043 0.000 2.480 216 S HA 0.606 5.093 4.470 0.029 0.000 0.286 216 S C -0.148 174.467 174.600 0.024 0.000 1.180 216 S CA -0.703 57.520 58.200 0.038 0.000 1.075 216 S CB 1.531 64.751 63.200 0.033 0.000 0.996 216 S HN 0.636 nan 8.310 nan 0.000 0.487 217 V N 0.874 120.791 119.914 0.004 0.000 2.960 217 V HA 0.875 5.013 4.120 0.029 0.000 0.315 217 V C 0.100 176.174 176.094 -0.032 0.000 1.087 217 V CA -1.119 61.165 62.300 -0.027 0.000 0.982 217 V CB 1.616 33.382 31.823 -0.095 0.000 1.039 217 V HN 0.839 nan 8.190 nan 0.000 0.437 218 S N 1.306 116.986 115.700 -0.033 0.000 2.617 218 S HA 0.295 4.782 4.470 0.029 0.000 0.269 218 S C 1.303 175.876 174.600 -0.044 0.000 1.292 218 S CA 0.413 58.597 58.200 -0.026 0.000 1.010 218 S CB 1.242 64.435 63.200 -0.012 0.000 0.944 218 S HN 1.248 nan 8.310 nan 0.000 0.536 219 S N 0.806 116.489 115.700 -0.028 0.000 2.370 219 S HA -0.168 4.320 4.470 0.029 0.000 0.226 219 S C 1.622 176.203 174.600 -0.032 0.000 1.033 219 S CA 1.900 60.083 58.200 -0.028 0.000 1.011 219 S CB -0.833 62.360 63.200 -0.012 0.000 0.852 219 S HN 0.818 nan 8.310 nan 0.000 0.457 220 E N 0.974 121.160 120.200 -0.022 0.000 2.110 220 E HA -0.132 4.236 4.350 0.029 0.000 0.193 220 E C 2.321 178.907 176.600 -0.024 0.000 0.988 220 E CA 1.221 57.611 56.400 -0.016 0.000 0.804 220 E CB -0.209 29.487 29.700 -0.007 0.000 0.745 220 E HN 0.608 nan 8.360 nan 0.000 0.458 221 Q N -0.105 119.672 119.800 -0.039 0.000 2.050 221 Q HA -0.118 4.240 4.340 0.029 0.000 0.202 221 Q C 2.251 178.182 176.000 -0.116 0.000 0.980 221 Q CA 1.622 57.396 55.803 -0.048 0.000 0.840 221 Q CB -0.006 28.693 28.738 -0.065 0.000 0.898 221 Q HN 0.207 nan 8.270 nan 0.000 0.424 222 V N 0.976 120.762 119.914 -0.214 0.000 2.427 222 V HA -0.234 3.903 4.120 0.029 0.000 0.248 222 V C 2.189 178.201 176.094 -0.137 0.000 1.051 222 V CA 1.310 63.413 62.300 -0.330 0.000 1.048 222 V CB -0.598 31.076 31.823 -0.248 0.000 0.666 222 V HN 0.315 nan 8.190 nan 0.000 0.456 223 L N -0.297 120.893 121.223 -0.055 0.000 2.079 223 L HA -0.217 4.141 4.340 0.029 0.000 0.210 223 L C 2.643 179.517 176.870 0.007 0.000 1.081 223 L CA 1.782 56.619 54.840 -0.006 0.000 0.752 223 L CB -0.579 41.479 42.059 -0.001 0.000 0.896 223 L HN 0.288 nan 8.230 nan 0.000 0.433 224 K N -0.826 119.579 120.400 0.008 0.000 2.097 224 K HA -0.147 4.191 4.320 0.029 0.000 0.205 224 K C 2.054 178.633 176.600 -0.035 0.000 1.050 224 K CA 1.200 57.482 56.287 -0.008 0.000 0.938 224 K CB -0.225 32.262 32.500 -0.021 0.000 0.718 224 K HN 0.060 nan 8.250 nan 0.000 0.442 225 F N 1.556 121.281 119.950 -0.376 0.000 2.120 225 F HA -0.178 4.363 4.527 0.024 0.000 0.300 225 F C 2.070 177.704 175.800 -0.276 0.000 1.095 225 F CA 1.394 59.013 58.000 -0.635 0.000 1.249 225 F CB -0.366 37.824 39.000 -1.351 0.000 0.995 225 F HN -0.056 nan 8.300 nan 0.000 0.480 226 R N 0.096 120.648 120.500 0.087 0.000 2.339 226 R HA -0.042 4.315 4.340 0.029 0.000 0.199 226 R C 1.544 177.926 176.300 0.136 0.000 1.018 226 R CA 0.484 56.730 56.100 0.242 0.000 1.036 226 R CB -0.220 30.199 30.300 0.197 0.000 0.899 226 R HN 0.320 nan 8.270 nan 0.000 0.473 227 K N 0.313 120.749 120.400 0.059 0.000 2.379 227 K HA 0.136 4.474 4.320 0.029 0.000 0.194 227 K C 0.515 177.117 176.600 0.003 0.000 1.031 227 K CA 0.013 56.312 56.287 0.020 0.000 1.037 227 K CB 0.314 32.808 32.500 -0.011 0.000 0.824 227 K HN 0.066 nan 8.250 nan 0.000 0.516 228 L N 1.564 122.796 121.223 0.015 0.000 2.479 228 L HA -0.025 4.332 4.340 0.029 0.000 0.270 228 L C 0.155 177.012 176.870 -0.022 0.000 1.236 228 L CA 0.355 55.199 54.840 0.006 0.000 0.823 228 L CB 0.188 42.300 42.059 0.088 0.000 1.098 228 L HN 0.170 nan 8.230 nan 0.000 0.500 229 N N -0.069 118.609 118.700 -0.037 0.000 2.284 229 N HA 0.241 4.999 4.740 0.029 0.000 0.300 229 N C 0.010 175.505 175.510 -0.024 0.000 1.047 229 N CA -0.698 52.328 53.050 -0.040 0.000 0.821 229 N CB 1.563 40.055 38.487 0.009 0.000 1.337 229 N HN 0.361 nan 8.380 nan 0.000 0.482 230 F N 0.655 120.628 119.950 0.038 0.000 2.234 230 F HA -0.077 4.469 4.527 0.032 0.000 0.299 230 F C 1.655 177.427 175.800 -0.047 0.000 1.087 230 F CA 0.410 58.403 58.000 -0.012 0.000 1.340 230 F CB -0.295 38.704 39.000 -0.002 0.000 1.031 230 F HN 0.488 nan 8.300 nan 0.000 0.500 231 N N 0.713 119.516 118.700 0.172 0.000 2.424 231 N HA 0.199 4.957 4.740 0.029 0.000 0.257 231 N C 0.491 176.022 175.510 0.035 0.000 1.250 231 N CA 0.254 53.351 53.050 0.078 0.000 0.946 231 N CB 0.726 39.254 38.487 0.068 0.000 1.175 231 N HN 0.095 nan 8.380 nan 0.000 0.477 232 G N -0.794 108.012 108.800 0.010 0.000 2.528 232 G HA2 0.110 4.087 3.960 0.029 0.000 0.289 232 G HA3 0.110 4.087 3.960 0.029 0.000 0.289 232 G C -0.399 174.501 174.900 0.000 0.000 1.192 232 G CA -0.583 44.516 45.100 -0.002 0.000 0.921 232 G HN 0.747 nan 8.290 nan 0.000 0.512 233 E N -0.615 119.581 120.200 -0.006 0.000 2.502 233 E HA 0.276 4.644 4.350 0.029 0.000 0.261 233 E C 1.409 178.006 176.600 -0.004 0.000 0.974 233 E CA 1.050 57.446 56.400 -0.006 0.000 0.936 233 E CB 0.005 29.699 29.700 -0.011 0.000 0.926 233 E HN 1.052 nan 8.360 nan 0.000 0.459 234 G N 3.549 112.347 108.800 -0.002 0.000 2.205 234 G HA2 -0.303 3.675 3.960 0.029 0.000 0.261 234 G HA3 -0.303 3.675 3.960 0.029 0.000 0.261 234 G C 0.018 174.920 174.900 0.003 0.000 0.980 234 G CA 0.519 45.619 45.100 -0.001 0.000 0.632 234 G HN 0.607 nan 8.290 nan 0.000 0.533 235 E N 0.987 121.191 120.200 0.006 0.000 2.280 235 E HA 0.485 4.853 4.350 0.029 0.000 0.264 235 E C -2.355 174.256 176.600 0.018 0.000 1.064 235 E CA -1.962 54.444 56.400 0.010 0.000 0.900 235 E CB 0.714 30.420 29.700 0.011 0.000 1.123 235 E HN 0.131 nan 8.360 nan 0.000 0.418 236 P HA -0.038 nan 4.420 nan 0.000 0.268 236 P C -0.861 176.464 177.300 0.041 0.000 1.204 236 P CA 0.177 63.294 63.100 0.028 0.000 0.768 236 P CB 0.413 32.129 31.700 0.028 0.000 0.842 237 E N 2.545 122.771 120.200 0.042 0.000 2.324 237 E HA 0.041 4.408 4.350 0.029 0.000 0.271 237 E C -0.656 175.991 176.600 0.078 0.000 1.028 237 E CA -0.154 56.277 56.400 0.053 0.000 0.890 237 E CB 0.323 30.047 29.700 0.040 0.000 1.004 237 E HN 0.371 nan 8.360 nan 0.000 0.431 238 E N 4.945 125.211 120.200 0.111 0.000 2.186 238 E HA 0.231 4.599 4.350 0.029 0.000 0.255 238 E C -0.601 176.092 176.600 0.155 0.000 0.881 238 E CA -0.446 56.061 56.400 0.178 0.000 0.752 238 E CB 1.258 31.121 29.700 0.271 0.000 1.176 238 E HN 0.471 nan 8.360 nan 0.000 0.421 239 L N 2.899 124.179 121.223 0.095 0.000 2.525 239 L HA 0.080 4.438 4.340 0.029 0.000 0.278 239 L C 0.649 177.377 176.870 -0.236 0.000 1.218 239 L CA 0.291 55.129 54.840 -0.003 0.000 0.878 239 L CB 0.278 42.367 42.059 0.050 0.000 1.127 239 L HN 0.560 nan 8.230 nan 0.000 0.492 240 M N 6.080 125.405 119.600 -0.459 0.000 2.618 240 M HA 0.312 4.810 4.480 0.029 0.000 0.322 240 M C -0.791 175.283 176.300 -0.377 0.000 1.471 240 M CA -0.279 54.382 55.300 -1.066 0.000 1.450 240 M CB -0.172 32.071 32.600 -0.596 0.000 1.444 240 M HN 0.451 nan 8.290 nan 0.000 0.471 241 V N 0.837 120.550 119.914 -0.334 0.000 3.114 241 V HA 0.564 4.702 4.120 0.029 0.000 0.308 241 V C -0.440 175.652 176.094 -0.003 0.000 1.168 241 V CA -0.959 61.308 62.300 -0.056 0.000 1.015 241 V CB 1.971 33.894 31.823 0.166 0.000 1.050 241 V HN 0.729 nan 8.190 nan 0.000 0.433 242 D N 2.057 122.483 120.400 0.044 0.000 2.699 242 D HA -0.150 4.508 4.640 0.029 0.000 0.239 242 D C 0.161 176.298 176.300 -0.271 0.000 1.136 242 D CA 1.390 55.456 54.000 0.110 0.000 0.668 242 D CB -0.955 39.907 40.800 0.104 0.000 1.060 242 D HN 1.073 nan 8.370 nan 0.000 0.429 243 N N 0.438 118.902 118.700 -0.392 0.000 2.994 243 N HA 0.107 4.865 4.740 0.029 0.000 0.306 243 N C -0.188 174.930 175.510 -0.653 0.000 1.348 243 N CA -0.592 51.788 53.050 -1.118 0.000 1.109 243 N CB -0.403 37.661 38.487 -0.706 0.000 1.415 243 N HN 0.408 nan 8.380 nan 0.000 0.529 244 W N -0.628 120.474 121.300 -0.330 0.000 2.819 244 W HA 0.524 5.201 4.660 0.027 0.000 0.337 244 W C -0.477 176.162 176.519 0.200 0.000 1.077 244 W CA -1.060 56.309 57.345 0.041 0.000 1.226 244 W CB 0.748 30.232 29.460 0.041 0.000 1.419 244 W HN -0.118 nan 8.180 nan 0.000 0.502 245 R N 4.433 125.181 120.500 0.413 0.000 2.390 245 R HA 0.331 4.689 4.340 0.029 0.000 0.291 245 R C -2.009 174.450 176.300 0.265 0.000 1.070 245 R CA -1.326 54.902 56.100 0.213 0.000 1.014 245 R CB 1.111 31.558 30.300 0.246 0.000 1.007 245 R HN 0.185 nan 8.270 nan 0.000 0.466 246 P HA 0.060 nan 4.420 nan 0.000 0.274 246 P C -0.996 176.357 177.300 0.089 0.000 1.256 246 P CA -0.335 62.922 63.100 0.263 0.000 0.795 246 P CB 0.562 32.347 31.700 0.142 0.000 1.038 247 A N 1.965 124.821 122.820 0.059 0.000 2.565 247 A HA 0.070 4.407 4.320 0.029 0.000 0.237 247 A C 0.499 178.059 177.584 -0.040 0.000 1.053 247 A CA 0.310 52.328 52.037 -0.032 0.000 0.755 247 A CB -0.536 18.440 19.000 -0.040 0.000 0.980 247 A HN 0.425 nan 8.150 nan 0.000 0.506 248 Q N 1.296 121.059 119.800 -0.061 0.000 2.248 248 Q HA 0.472 4.829 4.340 0.029 0.000 0.263 248 Q C -2.495 173.473 176.000 -0.053 0.000 1.007 248 Q CA -2.150 53.626 55.803 -0.045 0.000 0.877 248 Q CB 0.372 29.097 28.738 -0.022 0.000 1.315 248 Q HN 0.489 nan 8.270 nan 0.000 0.454 249 P HA -0.048 nan 4.420 nan 0.000 0.264 249 P C 0.577 177.853 177.300 -0.040 0.000 1.183 249 P CA -0.065 63.011 63.100 -0.040 0.000 0.763 249 P CB 0.471 32.155 31.700 -0.028 0.000 0.807 250 L N 3.774 124.963 121.223 -0.056 0.000 2.141 250 L HA -0.099 4.258 4.340 0.029 0.000 0.209 250 L C 1.122 177.983 176.870 -0.015 0.000 1.094 250 L CA 1.561 56.364 54.840 -0.062 0.000 0.763 250 L CB -0.839 41.170 42.059 -0.084 0.000 0.908 250 L HN 0.445 nan 8.230 nan 0.000 0.437 251 K N -0.985 119.409 120.400 -0.010 0.000 1.939 251 K HA -0.323 4.015 4.320 0.029 0.000 0.165 251 K C 0.293 176.901 176.600 0.013 0.000 1.508 251 K CA 1.621 57.911 56.287 0.005 0.000 0.525 251 K CB -1.284 31.226 32.500 0.016 0.000 0.615 251 K HN 0.302 nan 8.250 nan 0.000 0.888 252 N N 2.915 121.631 118.700 0.026 0.000 3.259 252 N HA 0.087 4.844 4.740 0.029 0.000 0.308 252 N C -0.638 174.900 175.510 0.047 0.000 1.334 252 N CA 0.320 53.389 53.050 0.031 0.000 1.202 252 N CB 0.050 38.555 38.487 0.031 0.000 1.485 252 N HN 0.173 nan 8.380 nan 0.000 0.549 253 R N 0.294 120.823 120.500 0.048 0.000 2.808 253 R HA 0.320 4.677 4.340 0.029 0.000 0.272 253 R C -0.826 175.511 176.300 0.061 0.000 0.995 253 R CA -0.717 55.429 56.100 0.076 0.000 0.917 253 R CB 2.164 32.532 30.300 0.115 0.000 1.217 253 R HN 0.183 nan 8.270 nan 0.000 0.471 254 Q N 2.062 121.915 119.800 0.090 0.000 2.340 254 Q HA 0.452 4.810 4.340 0.029 0.000 0.268 254 Q C -1.249 174.827 176.000 0.127 0.000 1.031 254 Q CA -0.527 55.324 55.803 0.079 0.000 0.804 254 Q CB 1.518 30.297 28.738 0.068 0.000 1.286 254 Q HN 0.527 nan 8.270 nan 0.000 0.448 255 I N 3.866 124.496 120.570 0.100 0.000 2.342 255 I HA 0.321 4.509 4.170 0.029 0.000 0.291 255 I C -0.168 176.050 176.117 0.169 0.000 1.010 255 I CA -0.573 60.825 61.300 0.164 0.000 1.308 255 I CB 1.189 39.230 38.000 0.067 0.000 1.400 255 I HN 0.498 nan 8.210 nan 0.000 0.488 256 K N 4.901 125.430 120.400 0.216 0.000 2.123 256 K HA 0.770 5.107 4.320 0.029 0.000 0.259 256 K C -0.596 176.115 176.600 0.185 0.000 0.960 256 K CA -0.645 55.732 56.287 0.151 0.000 0.872 256 K CB 2.105 34.670 32.500 0.109 0.000 1.079 256 K HN 0.688 nan 8.250 nan 0.000 0.440 257 A N 0.724 123.566 122.820 0.036 0.000 2.337 257 A HA 0.277 4.615 4.320 0.029 0.000 0.329 257 A C 0.665 178.078 177.584 -0.285 0.000 1.146 257 A CA -0.655 51.267 52.037 -0.193 0.000 0.800 257 A CB 1.065 19.792 19.000 -0.455 0.000 1.220 257 A HN 0.779 nan 8.150 nan 0.000 0.472 258 S N 0.760 116.180 115.700 -0.466 0.000 2.603 258 S HA 0.292 4.779 4.470 0.029 0.000 0.220 258 S C 0.139 174.787 174.600 0.079 0.000 0.967 258 S CA 0.509 58.470 58.200 -0.398 0.000 0.920 258 S CB -0.821 61.748 63.200 -1.053 0.000 0.773 258 S HN 1.303 nan 8.310 nan 0.000 0.529 259 F N -0.996 118.930 119.950 -0.041 0.000 2.645 259 F HA 0.778 5.323 4.527 0.030 0.000 0.310 259 F C -0.556 175.071 175.800 -0.289 0.000 1.102 259 F CA -1.595 56.305 58.000 -0.167 0.000 0.952 259 F CB 0.995 39.843 39.000 -0.254 0.000 1.326 259 F HN -0.325 nan 8.300 nan 0.000 0.456 260 K N 0.000 120.124 120.400 -0.459 0.000 2.780 260 K HA 0.000 4.338 4.320 0.029 0.000 0.191 260 K CA 0.000 56.013 56.287 -0.457 0.000 0.838 260 K CB 0.000 32.190 32.500 -0.517 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543