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 3m67_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.344 175.328 0.027 0.000 0.993 4 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 4 H CB 0.000 29.786 29.762 0.040 0.000 1.292 5 W N 3.146 124.516 121.300 0.118 0.000 2.209 5 W HA 0.449 5.105 4.660 -0.006 0.000 0.344 5 W C -0.206 176.291 176.519 -0.036 0.000 1.285 5 W CA 0.956 58.311 57.345 0.017 0.000 1.267 5 W CB 0.010 29.320 29.460 -0.250 0.000 1.167 5 W HN 0.369 nan 8.180 nan 0.000 0.574 6 G N 1.796 110.678 108.800 0.136 0.000 2.677 6 G HA2 0.371 4.305 3.960 -0.044 0.000 0.283 6 G HA3 0.371 4.305 3.960 -0.044 0.000 0.283 6 G C -1.652 173.186 174.900 -0.105 0.000 1.221 6 G CA -0.697 44.279 45.100 -0.206 0.000 0.851 6 G HN 0.460 nan 8.290 nan 0.000 0.504 7 Y N 0.824 121.070 120.300 -0.089 0.000 2.557 7 Y HA 0.420 4.936 4.550 -0.057 0.000 0.247 7 Y C 1.720 177.546 175.900 -0.124 0.000 1.164 7 Y CA -0.103 57.967 58.100 -0.049 0.000 1.218 7 Y CB 0.903 39.327 38.460 -0.061 0.000 1.210 7 Y HN 0.631 nan 8.280 nan 0.000 0.529 8 G N 0.208 108.983 108.800 -0.041 0.000 2.588 8 G HA2 0.047 3.981 3.960 -0.044 0.000 0.278 8 G HA3 0.047 3.981 3.960 -0.044 0.000 0.278 8 G C 0.980 175.856 174.900 -0.040 0.000 1.307 8 G CA -0.362 44.718 45.100 -0.034 0.000 1.016 8 G HN 0.217 nan 8.290 nan 0.000 0.503 9 K N -1.205 119.144 120.400 -0.086 0.000 2.103 9 K HA -0.142 4.152 4.320 -0.044 0.000 0.207 9 K C 1.398 177.852 176.600 -0.243 0.000 1.048 9 K CA 1.509 57.668 56.287 -0.212 0.000 0.930 9 K CB -0.104 32.177 32.500 -0.365 0.000 0.716 9 K HN 0.606 nan 8.250 nan 0.000 0.444 10 H N -1.262 117.777 119.070 -0.052 0.000 2.755 10 H HA 0.102 4.630 4.556 -0.046 0.000 0.273 10 H C 0.190 175.147 175.328 -0.617 0.000 1.055 10 H CA 0.363 56.206 56.048 -0.342 0.000 1.191 10 H CB 0.612 30.260 29.762 -0.191 0.000 1.536 10 H HN 0.425 nan 8.280 nan 0.000 0.529 11 N N -0.122 118.471 118.700 -0.179 0.000 2.142 11 N HA 0.055 4.769 4.740 -0.044 0.000 0.233 11 N C 0.763 176.421 175.510 0.247 0.000 1.335 11 N CA 0.006 53.042 53.050 -0.022 0.000 0.837 11 N CB 0.000 38.440 38.487 -0.078 0.000 1.238 11 N HN 0.060 nan 8.380 nan 0.000 0.501 12 G N 1.275 110.169 108.800 0.157 0.000 2.508 12 G HA2 0.349 4.283 3.960 -0.044 0.000 0.278 12 G HA3 0.349 4.283 3.960 -0.044 0.000 0.278 12 G C -1.539 172.970 174.900 -0.652 0.000 1.389 12 G CA -1.174 43.875 45.100 -0.084 0.000 1.050 12 G HN -0.095 nan 8.290 nan 0.000 0.522 13 P HA -0.116 nan 4.420 nan 0.000 0.217 13 P C 1.574 178.364 177.300 -0.849 0.000 1.151 13 P CA 1.133 63.211 63.100 -1.703 0.000 0.849 13 P CB 0.237 31.299 31.700 -1.063 0.000 0.787 14 E N -1.855 118.049 120.200 -0.494 0.000 2.338 14 E HA -0.152 4.172 4.350 -0.044 0.000 0.197 14 E C 1.725 178.175 176.600 -0.250 0.000 1.007 14 E CA 0.950 57.154 56.400 -0.328 0.000 0.849 14 E CB -0.744 28.753 29.700 -0.337 0.000 0.774 14 E HN 0.532 nan 8.360 nan 0.000 0.506 15 H N -1.658 117.371 119.070 -0.067 0.000 2.525 15 H HA -0.016 4.515 4.556 -0.043 0.000 0.275 15 H C 1.387 176.807 175.328 0.154 0.000 0.984 15 H CA 0.329 56.410 56.048 0.055 0.000 1.264 15 H CB 0.052 29.875 29.762 0.101 0.000 1.432 15 H HN 0.241 nan 8.280 nan 0.000 0.549 16 W N 1.793 123.178 121.300 0.141 0.000 2.392 16 W HA -0.130 4.504 4.660 -0.043 0.000 0.279 16 W C 2.376 178.967 176.519 0.120 0.000 1.225 16 W CA 1.293 58.722 57.345 0.140 0.000 1.233 16 W CB -1.196 28.290 29.460 0.043 0.000 1.122 16 W HN 0.577 nan 8.180 nan 0.000 0.561 17 H N -1.061 118.183 119.070 0.290 0.000 2.491 17 H HA 0.030 4.561 4.556 -0.043 0.000 0.290 17 H C 1.827 177.230 175.328 0.125 0.000 1.050 17 H CA 1.640 57.799 56.048 0.184 0.000 1.309 17 H CB -0.561 29.261 29.762 0.100 0.000 1.392 17 H HN 0.008 nan 8.280 nan 0.000 0.554 18 K N 0.193 120.285 120.400 -0.514 0.000 2.025 18 K HA -0.105 4.189 4.320 -0.044 0.000 0.207 18 K C 1.360 177.846 176.600 -0.191 0.000 1.049 18 K CA 1.446 57.534 56.287 -0.331 0.000 0.933 18 K CB 0.091 32.426 32.500 -0.274 0.000 0.714 18 K HN 0.290 nan 8.250 nan 0.000 0.438 19 D N -0.656 119.619 120.400 -0.209 0.000 2.234 19 D HA -0.017 4.597 4.640 -0.044 0.000 0.205 19 D C -0.302 175.484 176.300 -0.856 0.000 0.962 19 D CA 0.899 54.564 54.000 -0.558 0.000 0.855 19 D CB 0.332 40.696 40.800 -0.726 0.000 0.951 19 D HN 0.038 nan 8.370 nan 0.000 0.500 20 F N -0.790 119.152 119.950 -0.014 0.000 2.769 20 F HA 0.287 4.787 4.527 -0.046 0.000 0.358 20 F C -1.894 173.931 175.800 0.041 0.000 1.285 20 F CA -1.819 56.170 58.000 -0.018 0.000 1.199 20 F CB 1.931 40.876 39.000 -0.091 0.000 1.558 20 F HN -0.239 nan 8.300 nan 0.000 0.583 21 P HA -0.174 nan 4.420 nan 0.000 0.219 21 P C 2.002 179.385 177.300 0.139 0.000 1.146 21 P CA 0.969 64.155 63.100 0.143 0.000 0.808 21 P CB 0.401 32.151 31.700 0.082 0.000 0.779 22 I N -0.079 120.567 120.570 0.128 0.000 2.800 22 I HA -0.219 3.924 4.170 -0.044 0.000 0.266 22 I C 1.917 178.102 176.117 0.114 0.000 1.249 22 I CA 0.560 61.922 61.300 0.103 0.000 1.458 22 I CB -0.991 37.059 38.000 0.083 0.000 1.093 22 I HN -0.136 nan 8.210 nan 0.000 0.466 23 A N -0.135 122.783 122.820 0.164 0.000 1.997 23 A HA -0.266 4.028 4.320 -0.044 0.000 0.221 23 A C 2.128 179.778 177.584 0.109 0.000 1.172 23 A CA 1.854 53.995 52.037 0.174 0.000 0.645 23 A CB -0.541 18.627 19.000 0.279 0.000 0.813 23 A HN 0.530 nan 8.150 nan 0.000 0.454 24 K N -0.377 120.076 120.400 0.087 0.000 2.498 24 K HA 0.238 4.532 4.320 -0.044 0.000 0.207 24 K C 0.907 177.528 176.600 0.035 0.000 1.033 24 K CA 0.118 56.425 56.287 0.033 0.000 1.138 24 K CB 0.484 32.981 32.500 -0.005 0.000 0.860 24 K HN 0.419 nan 8.250 nan 0.000 0.490 25 G N 0.753 109.585 108.800 0.054 0.000 2.508 25 G HA2 -0.001 3.933 3.960 -0.044 0.000 0.278 25 G HA3 -0.001 3.933 3.960 -0.044 0.000 0.278 25 G C 0.502 175.431 174.900 0.048 0.000 1.389 25 G CA -0.310 44.819 45.100 0.050 0.000 1.050 25 G HN 0.062 nan 8.290 nan 0.000 0.522 26 E N -0.640 119.591 120.200 0.051 0.000 2.447 26 E HA 0.008 4.332 4.350 -0.044 0.000 0.195 26 E C 1.272 177.916 176.600 0.074 0.000 1.028 26 E CA 0.224 56.656 56.400 0.052 0.000 0.876 26 E CB 0.357 30.085 29.700 0.046 0.000 0.885 26 E HN 0.628 nan 8.360 nan 0.000 0.500 27 R N 0.424 120.979 120.500 0.092 0.000 2.718 27 R HA 0.275 4.589 4.340 -0.044 0.000 0.307 27 R C -0.110 176.290 176.300 0.166 0.000 1.244 27 R CA -0.412 55.770 56.100 0.137 0.000 1.348 27 R CB 0.366 30.748 30.300 0.135 0.000 1.304 27 R HN -0.240 nan 8.270 nan 0.000 0.663 28 Q N 0.808 120.690 119.800 0.137 0.000 2.260 28 Q HA 0.426 4.740 4.340 -0.044 0.000 0.242 28 Q C -0.497 175.592 176.000 0.148 0.000 0.932 28 Q CA -0.268 55.615 55.803 0.132 0.000 0.891 28 Q CB 2.193 30.982 28.738 0.085 0.000 1.222 28 Q HN 0.351 nan 8.270 nan 0.000 0.453 29 S N 1.886 117.662 115.700 0.128 0.000 2.599 29 S HA 0.657 5.101 4.470 -0.044 0.000 0.294 29 S C -2.350 172.209 174.600 -0.069 0.000 1.094 29 S CA -1.103 57.105 58.200 0.013 0.000 0.931 29 S CB 2.133 65.334 63.200 0.000 0.000 1.093 29 S HN 0.441 nan 8.310 nan 0.000 0.488 30 P HA 0.534 nan 4.420 nan 0.000 0.293 30 P C -0.983 176.106 177.300 -0.353 0.000 1.304 30 P CA -0.451 62.276 63.100 -0.622 0.000 0.767 30 P CB 0.544 31.703 31.700 -0.901 0.000 1.247 31 V N -4.543 115.142 119.914 -0.382 0.000 3.159 31 V HA 0.551 4.644 4.120 -0.044 0.000 0.308 31 V C -0.872 175.118 176.094 -0.174 0.000 1.190 31 V CA -1.096 61.044 62.300 -0.268 0.000 1.037 31 V CB 1.451 33.012 31.823 -0.436 0.000 1.060 31 V HN 0.436 nan 8.190 nan 0.000 0.437 32 D N 0.984 121.291 120.400 -0.155 0.000 2.304 32 D HA 0.452 5.066 4.640 -0.044 0.000 0.250 32 D C -0.428 175.758 176.300 -0.190 0.000 1.107 32 D CA -0.082 53.842 54.000 -0.128 0.000 0.885 32 D CB 0.996 41.730 40.800 -0.109 0.000 1.192 32 D HN 0.654 nan 8.370 nan 0.000 0.436 33 I N 3.552 123.987 120.570 -0.225 0.000 2.307 33 I HA 0.119 4.262 4.170 -0.044 0.000 0.287 33 I C 0.118 176.002 176.117 -0.389 0.000 1.054 33 I CA -0.483 60.583 61.300 -0.389 0.000 1.218 33 I CB 0.984 38.603 38.000 -0.635 0.000 1.398 33 I HN 0.374 nan 8.210 nan 0.000 0.475 34 D N 5.701 125.929 120.400 -0.287 0.000 2.374 34 D HA 0.011 4.625 4.640 -0.044 0.000 0.240 34 D C 1.392 177.541 176.300 -0.252 0.000 1.229 34 D CA -0.054 53.817 54.000 -0.215 0.000 0.895 34 D CB 1.244 41.979 40.800 -0.108 0.000 1.046 34 D HN 0.651 nan 8.370 nan 0.000 0.498 35 T N 1.017 115.361 114.554 -0.350 0.000 2.977 35 T HA -0.162 4.162 4.350 -0.044 0.000 0.271 35 T C 1.230 175.797 174.700 -0.223 0.000 1.105 35 T CA 1.112 63.034 62.100 -0.297 0.000 1.116 35 T CB -0.319 68.393 68.868 -0.260 0.000 0.878 35 T HN 0.524 nan 8.240 nan 0.000 0.509 36 H N -0.543 118.534 119.070 0.012 0.000 2.563 36 H HA 0.288 4.818 4.556 -0.043 0.000 0.264 36 H C 1.911 177.243 175.328 0.007 0.000 0.957 36 H CA 0.724 56.784 56.048 0.019 0.000 1.173 36 H CB 0.490 30.259 29.762 0.011 0.000 1.420 36 H HN 0.292 nan 8.280 nan 0.000 0.551 37 T N -0.134 114.458 114.554 0.063 0.000 3.001 37 T HA 0.305 4.629 4.350 -0.044 0.000 0.251 37 T C 0.931 175.642 174.700 0.020 0.000 1.040 37 T CA 0.126 62.247 62.100 0.035 0.000 0.985 37 T CB 0.063 68.938 68.868 0.012 0.000 1.011 37 T HN 0.349 nan 8.240 nan 0.000 0.509 38 A N 2.030 124.856 122.820 0.010 0.000 2.477 38 A HA 0.349 4.643 4.320 -0.044 0.000 0.246 38 A C 0.321 177.940 177.584 0.058 0.000 1.078 38 A CA 0.085 52.148 52.037 0.043 0.000 0.770 38 A CB 0.166 19.221 19.000 0.091 0.000 1.011 38 A HN 0.209 nan 8.150 nan 0.000 0.494 39 K N 2.380 122.813 120.400 0.055 0.000 2.234 39 K HA 0.183 4.477 4.320 -0.044 0.000 0.277 39 K C -1.050 175.561 176.600 0.018 0.000 1.038 39 K CA -0.412 55.898 56.287 0.039 0.000 0.888 39 K CB 0.535 33.047 32.500 0.020 0.000 1.091 39 K HN 0.705 nan 8.250 nan 0.000 0.467 40 Y N 3.642 123.890 120.300 -0.087 0.000 2.650 40 Y HA -0.039 4.485 4.550 -0.044 0.000 0.331 40 Y C -0.381 175.469 175.900 -0.084 0.000 1.165 40 Y CA 0.091 58.110 58.100 -0.135 0.000 1.473 40 Y CB 0.435 38.811 38.460 -0.141 0.000 1.224 40 Y HN 0.478 nan 8.280 nan 0.000 0.533 41 D N 9.404 129.342 120.400 -0.770 0.000 2.458 41 D HA 0.280 4.894 4.640 -0.044 0.000 0.258 41 D C -1.972 173.862 176.300 -0.776 0.000 1.134 41 D CA -2.479 51.140 54.000 -0.636 0.000 0.915 41 D CB 1.209 41.848 40.800 -0.268 0.000 1.028 41 D HN 0.380 nan 8.370 nan 0.000 0.508 42 P HA -0.162 nan 4.420 nan 0.000 0.224 42 P C 1.088 178.277 177.300 -0.185 0.000 1.142 42 P CA 0.708 63.549 63.100 -0.431 0.000 0.778 42 P CB 0.198 31.781 31.700 -0.194 0.000 0.764 43 S N -1.480 114.113 115.700 -0.178 0.000 2.527 43 S HA 0.027 4.471 4.470 -0.044 0.000 0.222 43 S C 0.890 175.457 174.600 -0.054 0.000 0.985 43 S CA -0.258 57.889 58.200 -0.088 0.000 0.921 43 S CB -0.989 62.168 63.200 -0.071 0.000 0.772 43 S HN 0.026 nan 8.310 nan 0.000 0.529 44 L N 2.589 123.771 121.223 -0.068 0.000 2.416 44 L HA 0.262 4.576 4.340 -0.044 0.000 0.272 44 L C 0.506 177.401 176.870 0.042 0.000 1.161 44 L CA -0.246 54.599 54.840 0.008 0.000 0.845 44 L CB 0.601 42.672 42.059 0.019 0.000 1.119 44 L HN 0.189 nan 8.230 nan 0.000 0.464 45 K N 3.374 123.819 120.400 0.075 0.000 2.107 45 K HA 0.388 4.682 4.320 -0.044 0.000 0.251 45 K C -2.327 174.344 176.600 0.118 0.000 1.012 45 K CA -1.761 54.564 56.287 0.064 0.000 0.920 45 K CB 0.150 32.668 32.500 0.030 0.000 1.033 45 K HN 0.258 nan 8.250 nan 0.000 0.478 46 P HA 0.028 nan 4.420 nan 0.000 0.272 46 P C -0.288 177.050 177.300 0.064 0.000 1.223 46 P CA -0.256 62.906 63.100 0.104 0.000 0.784 46 P CB 0.476 32.200 31.700 0.040 0.000 0.923 47 L N 1.552 122.811 121.223 0.059 0.000 2.426 47 L HA 0.132 4.446 4.340 -0.044 0.000 0.271 47 L C 0.587 177.381 176.870 -0.125 0.000 1.169 47 L CA 0.430 55.195 54.840 -0.125 0.000 0.836 47 L CB 0.645 42.583 42.059 -0.203 0.000 1.112 47 L HN 0.390 nan 8.230 nan 0.000 0.465 48 S N 3.681 119.281 115.700 -0.167 0.000 2.498 48 S HA 0.453 4.897 4.470 -0.044 0.000 0.324 48 S C -0.698 173.758 174.600 -0.239 0.000 1.071 48 S CA -0.677 57.425 58.200 -0.163 0.000 1.113 48 S CB 0.776 63.905 63.200 -0.119 0.000 0.976 48 S HN 0.327 nan 8.310 nan 0.000 0.462 49 V N 5.378 125.121 119.914 -0.284 0.000 2.313 49 V HA 0.421 4.515 4.120 -0.044 0.000 0.278 49 V C -0.159 175.688 176.094 -0.411 0.000 1.017 49 V CA -0.676 61.342 62.300 -0.469 0.000 0.823 49 V CB 1.131 32.591 31.823 -0.605 0.000 1.010 49 V HN 0.877 nan 8.190 nan 0.000 0.443 50 S N 4.962 120.480 115.700 -0.303 0.000 2.567 50 S HA 0.436 4.880 4.470 -0.044 0.000 0.262 50 S C -0.099 174.538 174.600 0.061 0.000 1.237 50 S CA -0.428 57.703 58.200 -0.116 0.000 1.093 50 S CB 0.092 63.260 63.200 -0.054 0.000 1.095 50 S HN 0.644 nan 8.310 nan 0.000 0.489 51 Y N 1.850 122.127 120.300 -0.038 0.000 2.458 51 Y HA 0.084 4.609 4.550 -0.041 0.000 0.256 51 Y C 1.818 177.709 175.900 -0.015 0.000 1.159 51 Y CA -1.512 56.568 58.100 -0.035 0.000 1.261 51 Y CB -0.452 37.980 38.460 -0.046 0.000 1.119 51 Y HN 0.559 nan 8.280 nan 0.000 0.524 52 D N -0.170 120.302 120.400 0.119 0.000 2.149 52 D HA -0.227 4.387 4.640 -0.044 0.000 0.194 52 D C 0.869 177.209 176.300 0.066 0.000 1.001 52 D CA 1.276 55.316 54.000 0.067 0.000 0.849 52 D CB -0.120 40.700 40.800 0.034 0.000 0.939 52 D HN 0.299 nan 8.370 nan 0.000 0.449 53 Q N 0.308 120.152 119.800 0.074 0.000 2.188 53 Q HA 0.378 4.692 4.340 -0.044 0.000 0.212 53 Q C 0.057 176.112 176.000 0.091 0.000 0.846 53 Q CA -0.230 55.613 55.803 0.068 0.000 0.989 53 Q CB 0.988 29.758 28.738 0.053 0.000 1.114 53 Q HN 0.300 nan 8.270 nan 0.000 0.488 54 A N 1.278 124.163 122.820 0.108 0.000 2.567 54 A HA 0.155 4.449 4.320 -0.044 0.000 0.240 54 A C 0.115 177.850 177.584 0.251 0.000 1.053 54 A CA 0.616 52.752 52.037 0.164 0.000 0.755 54 A CB 0.131 19.181 19.000 0.083 0.000 0.978 54 A HN 0.088 nan 8.150 nan 0.000 0.507 55 T N 2.976 117.724 114.554 0.323 0.000 2.893 55 T HA 0.443 4.767 4.350 -0.044 0.000 0.324 55 T C 0.365 175.132 174.700 0.112 0.000 1.082 55 T CA -0.047 62.176 62.100 0.204 0.000 0.983 55 T CB 0.485 69.428 68.868 0.125 0.000 1.005 55 T HN 0.907 nan 8.240 nan 0.000 0.475 56 S N 3.269 118.869 115.700 -0.165 0.000 2.592 56 S HA 0.511 4.955 4.470 -0.044 0.000 0.271 56 S C 0.851 175.317 174.600 -0.223 0.000 1.326 56 S CA -0.830 57.029 58.200 -0.568 0.000 1.024 56 S CB 0.925 63.774 63.200 -0.585 0.000 0.921 56 S HN 0.584 nan 8.310 nan 0.000 0.527 57 L N 0.486 121.589 121.223 -0.199 0.000 2.586 57 L HA 0.465 4.778 4.340 -0.044 0.000 0.204 57 L C 1.116 177.973 176.870 -0.022 0.000 1.053 57 L CA 0.064 54.859 54.840 -0.074 0.000 0.856 57 L CB 0.132 42.163 42.059 -0.046 0.000 1.192 57 L HN 0.599 nan 8.230 nan 0.000 0.484 58 R N -0.489 119.994 120.500 -0.028 0.000 2.716 58 R HA 0.559 4.873 4.340 -0.044 0.000 0.271 58 R C -1.698 174.560 176.300 -0.069 0.000 1.028 58 R CA -0.608 55.490 56.100 -0.002 0.000 0.883 58 R CB 3.128 33.410 30.300 -0.030 0.000 1.250 58 R HN -0.077 nan 8.270 nan 0.000 0.465 59 I N 2.087 122.590 120.570 -0.112 0.000 2.545 59 I HA 0.510 4.654 4.170 -0.044 0.000 0.292 59 I C -1.788 174.245 176.117 -0.140 0.000 1.040 59 I CA -1.104 60.055 61.300 -0.236 0.000 1.068 59 I CB 1.930 39.582 38.000 -0.580 0.000 1.251 59 I HN 0.503 nan 8.210 nan 0.000 0.424 60 L N 7.697 128.870 121.223 -0.085 0.000 2.438 60 L HA 0.521 4.835 4.340 -0.044 0.000 0.270 60 L C -1.345 175.540 176.870 0.025 0.000 0.972 60 L CA -0.290 54.529 54.840 -0.036 0.000 0.831 60 L CB 1.691 43.730 42.059 -0.033 0.000 1.273 60 L HN 0.619 nan 8.230 nan 0.000 0.405 61 N N 2.930 121.642 118.700 0.020 0.000 2.408 61 N HA 0.169 4.883 4.740 -0.044 0.000 0.257 61 N C -0.131 175.387 175.510 0.015 0.000 1.064 61 N CA -0.135 52.949 53.050 0.055 0.000 0.952 61 N CB 0.785 39.293 38.487 0.036 0.000 1.093 61 N HN 0.779 nan 8.380 nan 0.000 0.490 62 N N 3.025 121.735 118.700 0.016 0.000 2.235 62 N HA 0.153 4.867 4.740 -0.044 0.000 0.209 62 N C 1.005 176.383 175.510 -0.220 0.000 1.122 62 N CA 0.253 53.276 53.050 -0.045 0.000 0.845 62 N CB -0.028 38.480 38.487 0.034 0.000 1.004 62 N HN 0.659 nan 8.380 nan 0.000 0.499 63 G N -0.155 108.553 108.800 -0.153 0.000 2.179 63 G HA2 -0.320 3.614 3.960 -0.044 0.000 0.260 63 G HA3 -0.320 3.614 3.960 -0.044 0.000 0.260 63 G C 0.614 175.385 174.900 -0.215 0.000 0.977 63 G CA 0.710 45.680 45.100 -0.217 0.000 0.641 63 G HN 0.560 nan 8.290 nan 0.000 0.533 64 H N -0.747 118.415 119.070 0.153 0.000 2.521 64 H HA 0.649 5.215 4.556 0.017 0.000 0.267 64 H C 1.391 176.847 175.328 0.213 0.000 0.963 64 H CA 1.355 57.566 56.048 0.271 0.000 1.175 64 H CB 0.563 30.458 29.762 0.221 0.000 1.450 64 H HN 1.020 nan 8.280 nan 0.000 0.472 65 A N 0.796 123.744 122.820 0.212 0.000 2.594 65 A HA 0.522 4.816 4.320 -0.044 0.000 0.307 65 A C -1.725 175.962 177.584 0.172 0.000 1.203 65 A CA -0.681 51.418 52.037 0.103 0.000 0.644 65 A CB 0.374 19.331 19.000 -0.071 0.000 1.349 65 A HN 0.116 nan 8.150 nan 0.000 0.510 66 F N 0.002 120.056 119.950 0.172 0.000 2.495 66 F HA 0.740 5.227 4.527 -0.067 0.000 0.327 66 F C -0.540 175.269 175.800 0.015 0.000 1.103 66 F CA -0.819 57.196 58.000 0.023 0.000 0.949 66 F CB 1.229 40.172 39.000 -0.094 0.000 1.142 66 F HN 0.458 nan 8.300 nan 0.000 0.457 67 N N 2.304 121.040 118.700 0.060 0.000 2.392 67 N HA 0.521 5.235 4.740 -0.044 0.000 0.283 67 N C -1.547 173.867 175.510 -0.160 0.000 1.003 67 N CA -0.948 52.069 53.050 -0.055 0.000 0.892 67 N CB 2.512 40.972 38.487 -0.045 0.000 1.193 67 N HN 0.432 nan 8.380 nan 0.000 0.487 68 V N 2.569 122.228 119.914 -0.424 0.000 2.364 68 V HA 0.185 4.279 4.120 -0.044 0.000 0.272 68 V C -0.132 175.741 176.094 -0.367 0.000 1.036 68 V CA -0.362 61.597 62.300 -0.568 0.000 0.880 68 V CB 0.789 31.982 31.823 -1.050 0.000 0.991 68 V HN 0.675 nan 8.190 nan 0.000 0.460 69 E N 4.323 124.373 120.200 -0.249 0.000 2.191 69 E HA 0.655 4.979 4.350 -0.044 0.000 0.274 69 E C -1.319 175.166 176.600 -0.191 0.000 0.948 69 E CA -0.428 55.918 56.400 -0.089 0.000 0.802 69 E CB 1.896 31.560 29.700 -0.061 0.000 1.137 69 E HN 0.479 nan 8.360 nan 0.000 0.397 70 F N 0.720 120.671 119.950 0.002 0.000 2.538 70 F HA 0.201 4.702 4.527 -0.043 0.000 0.325 70 F C 0.184 176.015 175.800 0.052 0.000 1.066 70 F CA -1.126 56.895 58.000 0.035 0.000 0.946 70 F CB 1.357 40.370 39.000 0.021 0.000 1.199 70 F HN 0.351 nan 8.300 nan 0.000 0.473 71 D N 1.433 121.962 120.400 0.215 0.000 2.338 71 D HA 0.086 4.700 4.640 -0.044 0.000 0.255 71 D C -0.109 176.313 176.300 0.202 0.000 1.237 71 D CA -0.276 53.824 54.000 0.167 0.000 0.883 71 D CB 0.437 41.305 40.800 0.115 0.000 1.087 71 D HN 0.496 nan 8.370 nan 0.000 0.485 72 D N 1.232 121.771 120.400 0.232 0.000 2.525 72 D HA -0.030 4.584 4.640 -0.044 0.000 0.229 72 D C 0.703 177.179 176.300 0.294 0.000 1.202 72 D CA -0.235 53.927 54.000 0.271 0.000 0.828 72 D CB -0.351 40.730 40.800 0.468 0.000 1.008 72 D HN 0.204 nan 8.370 nan 0.000 0.493 73 S N -1.356 114.467 115.700 0.203 0.000 2.593 73 S HA 0.120 4.564 4.470 -0.044 0.000 0.217 73 S C 0.609 175.288 174.600 0.132 0.000 0.966 73 S CA -0.178 58.129 58.200 0.178 0.000 0.914 73 S CB 0.076 63.353 63.200 0.129 0.000 0.776 73 S HN 0.249 nan 8.310 nan 0.000 0.523 74 Q N -0.161 119.702 119.800 0.105 0.000 2.615 74 Q HA 0.386 4.700 4.340 -0.044 0.000 0.298 74 Q C -1.808 174.210 176.000 0.030 0.000 1.023 74 Q CA -0.931 54.910 55.803 0.064 0.000 0.768 74 Q CB 0.910 29.680 28.738 0.053 0.000 1.500 74 Q HN -0.020 nan 8.270 nan 0.000 0.441 75 D N 1.157 121.560 120.400 0.006 0.000 2.608 75 D HA 0.107 4.721 4.640 -0.044 0.000 0.224 75 D C -0.007 176.292 176.300 -0.001 0.000 1.123 75 D CA 0.467 54.452 54.000 -0.025 0.000 1.030 75 D CB 0.339 41.121 40.800 -0.031 0.000 1.093 75 D HN 0.301 nan 8.370 nan 0.000 0.497 76 K N -0.062 120.345 120.400 0.013 0.000 2.350 76 K HA 0.285 4.579 4.320 -0.044 0.000 0.196 76 K C 0.367 177.001 176.600 0.056 0.000 1.084 76 K CA 0.120 56.430 56.287 0.039 0.000 0.967 76 K CB 0.993 33.530 32.500 0.061 0.000 0.950 76 K HN 0.117 nan 8.250 nan 0.000 0.512 77 A N 1.849 124.697 122.820 0.046 0.000 2.605 77 A HA 0.414 4.708 4.320 -0.044 0.000 0.293 77 A C -0.721 176.961 177.584 0.163 0.000 1.216 77 A CA -0.683 51.428 52.037 0.124 0.000 0.742 77 A CB 0.613 19.557 19.000 -0.092 0.000 1.170 77 A HN 0.002 nan 8.150 nan 0.000 0.443 78 V N 0.513 120.518 119.914 0.152 0.000 2.680 78 V HA 0.893 4.987 4.120 -0.044 0.000 0.309 78 V C -0.805 175.288 176.094 -0.002 0.000 1.052 78 V CA -1.014 61.329 62.300 0.072 0.000 0.908 78 V CB 1.576 33.387 31.823 -0.019 0.000 1.001 78 V HN 0.750 nan 8.190 nan 0.000 0.431 79 L N 4.741 125.917 121.223 -0.078 0.000 2.309 79 L HA 0.847 5.161 4.340 -0.044 0.000 0.282 79 L C -0.093 176.676 176.870 -0.169 0.000 1.036 79 L CA 0.251 54.927 54.840 -0.274 0.000 0.806 79 L CB 1.196 42.852 42.059 -0.672 0.000 1.220 79 L HN 1.122 nan 8.230 nan 0.000 0.429 80 K N 2.796 123.086 120.400 -0.184 0.000 2.499 80 K HA 0.860 5.153 4.320 -0.044 0.000 0.284 80 K C -0.065 176.450 176.600 -0.142 0.000 1.039 80 K CA -0.476 55.745 56.287 -0.111 0.000 0.873 80 K CB 0.590 33.060 32.500 -0.050 0.000 1.545 80 K HN 0.940 nan 8.250 nan 0.000 0.402 81 G N -0.297 108.449 108.800 -0.091 0.000 2.539 81 G HA2 0.115 4.049 3.960 -0.044 0.000 0.256 81 G HA3 0.115 4.049 3.960 -0.044 0.000 0.256 81 G C 0.689 175.525 174.900 -0.107 0.000 1.233 81 G CA 0.811 45.865 45.100 -0.076 0.000 0.936 81 G HN 1.908 nan 8.290 nan 0.000 0.571 82 G N -0.434 108.326 108.800 -0.067 0.000 2.634 82 G HA2 -0.089 3.845 3.960 -0.044 0.000 0.309 82 G HA3 -0.089 3.845 3.960 -0.044 0.000 0.309 82 G C -0.340 174.567 174.900 0.011 0.000 1.265 82 G CA 1.879 46.952 45.100 -0.046 0.000 0.998 82 G HN 1.576 nan 8.290 nan 0.000 0.551 83 P HA 0.254 nan 4.420 nan 0.000 0.253 83 P C 0.505 177.777 177.300 -0.046 0.000 1.260 83 P CA 0.362 63.462 63.100 -0.001 0.000 0.800 83 P CB -0.067 31.643 31.700 0.016 0.000 1.162 84 L N 0.035 121.207 121.223 -0.086 0.000 2.360 84 L HA 0.433 4.747 4.340 -0.044 0.000 0.271 84 L C 0.402 177.291 176.870 0.031 0.000 1.057 84 L CA -0.730 54.080 54.840 -0.049 0.000 0.803 84 L CB 0.746 42.717 42.059 -0.147 0.000 1.207 84 L HN -0.267 nan 8.230 nan 0.000 0.445 85 D N 1.351 121.806 120.400 0.092 0.000 2.168 85 D HA 0.513 5.127 4.640 -0.044 0.000 0.246 85 D C 0.520 176.865 176.300 0.075 0.000 1.050 85 D CA 0.599 54.635 54.000 0.060 0.000 0.857 85 D CB 1.937 42.761 40.800 0.041 0.000 1.169 85 D HN 0.752 nan 8.370 nan 0.000 0.453 86 G N 2.247 111.056 108.800 0.015 0.000 2.562 86 G HA2 -0.201 3.732 3.960 -0.044 0.000 0.250 86 G HA3 -0.201 3.732 3.960 -0.044 0.000 0.250 86 G C -0.434 174.473 174.900 0.012 0.000 1.269 86 G CA -0.222 44.860 45.100 -0.030 0.000 0.919 86 G HN 0.573 nan 8.290 nan 0.000 0.574 87 T N 0.414 114.907 114.554 -0.100 0.000 2.881 87 T HA 0.613 4.937 4.350 -0.044 0.000 0.290 87 T C -1.476 173.113 174.700 -0.186 0.000 1.000 87 T CA -0.173 61.886 62.100 -0.068 0.000 0.978 87 T CB 1.398 70.195 68.868 -0.119 0.000 0.997 87 T HN 0.562 nan 8.240 nan 0.000 0.443 88 Y N 1.515 121.704 120.300 -0.184 0.000 2.350 88 Y HA 0.565 5.088 4.550 -0.045 0.000 0.338 88 Y C 0.464 176.227 175.900 -0.228 0.000 0.961 88 Y CA -1.137 56.843 58.100 -0.200 0.000 1.100 88 Y CB 1.457 39.832 38.460 -0.142 0.000 1.179 88 Y HN 0.381 nan 8.280 nan 0.000 0.454 89 R N 2.910 123.188 120.500 -0.370 0.000 2.312 89 R HA 0.446 4.760 4.340 -0.044 0.000 0.311 89 R C -0.993 175.131 176.300 -0.293 0.000 1.004 89 R CA -1.072 54.761 56.100 -0.445 0.000 0.902 89 R CB 0.769 30.528 30.300 -0.902 0.000 1.073 89 R HN 0.710 nan 8.270 nan 0.000 0.457 90 L N 5.902 127.056 121.223 -0.116 0.000 2.534 90 L HA 0.049 4.363 4.340 -0.044 0.000 0.271 90 L C 0.492 177.268 176.870 -0.157 0.000 1.178 90 L CA 0.896 55.540 54.840 -0.326 0.000 0.907 90 L CB 0.465 42.193 42.059 -0.551 0.000 1.164 90 L HN 0.855 nan 8.230 nan 0.000 0.482 91 I N 2.857 123.414 120.570 -0.022 0.000 3.039 91 I HA 0.135 4.279 4.170 -0.044 0.000 0.270 91 I C -0.009 176.209 176.117 0.169 0.000 1.150 91 I CA 0.169 61.578 61.300 0.181 0.000 1.448 91 I CB 0.295 38.487 38.000 0.321 0.000 1.197 91 I HN 0.902 nan 8.210 nan 0.000 0.450 92 Q N 0.232 120.083 119.800 0.085 0.000 2.575 92 Q HA 0.393 4.707 4.340 -0.044 0.000 0.290 92 Q C -1.231 174.851 176.000 0.137 0.000 0.963 92 Q CA -0.833 55.062 55.803 0.154 0.000 0.783 92 Q CB 1.458 30.220 28.738 0.040 0.000 1.467 92 Q HN 0.168 nan 8.270 nan 0.000 0.402 93 F N -1.067 118.974 119.950 0.152 0.000 2.593 93 F HA 0.913 5.419 4.527 -0.036 0.000 0.320 93 F C -0.691 175.078 175.800 -0.052 0.000 1.060 93 F CA -0.635 57.344 58.000 -0.035 0.000 0.940 93 F CB 1.857 40.796 39.000 -0.102 0.000 1.268 93 F HN 0.873 nan 8.300 nan 0.000 0.475 94 H N -0.713 118.388 119.070 0.051 0.000 2.933 94 H HA 0.645 5.178 4.556 -0.039 0.000 0.310 94 H C -2.256 172.890 175.328 -0.304 0.000 1.351 94 H CA -1.201 54.744 56.048 -0.172 0.000 1.137 94 H CB 1.741 31.418 29.762 -0.142 0.000 1.853 94 H HN 0.665 nan 8.280 nan 0.000 0.539 95 F N -0.313 119.547 119.950 -0.151 0.000 2.620 95 F HA 0.478 4.975 4.527 -0.051 0.000 0.320 95 F C 0.078 175.889 175.800 0.019 0.000 1.069 95 F CA -0.697 57.320 58.000 0.027 0.000 0.953 95 F CB 1.968 41.057 39.000 0.148 0.000 1.322 95 F HN 0.415 nan 8.300 nan 0.000 0.479 96 H N 0.073 119.458 119.070 0.525 0.000 2.600 96 H HA 0.412 4.946 4.556 -0.037 0.000 0.357 96 H C -1.442 174.189 175.328 0.506 0.000 1.106 96 H CA -0.887 55.345 56.048 0.307 0.000 1.193 96 H CB 2.231 32.149 29.762 0.261 0.000 1.594 96 H HN 0.821 nan 8.280 nan 0.000 0.526 97 W N 1.097 122.629 121.300 0.387 0.000 2.988 97 W HA 0.656 5.279 4.660 -0.063 0.000 0.355 97 W C -0.829 175.896 176.519 0.344 0.000 1.233 97 W CA -1.385 56.156 57.345 0.326 0.000 1.176 97 W CB 0.447 30.124 29.460 0.361 0.000 1.477 97 W HN 0.699 nan 8.180 nan 0.000 0.582 98 G N -0.139 108.948 108.800 0.477 0.000 2.521 98 G HA2 0.408 4.342 3.960 -0.044 0.000 0.323 98 G HA3 0.408 4.342 3.960 -0.044 0.000 0.323 98 G C 0.406 175.533 174.900 0.377 0.000 1.211 98 G CA -0.370 44.961 45.100 0.385 0.000 0.979 98 G HN 0.966 nan 8.290 nan 0.000 0.490 99 S N -1.209 114.671 115.700 0.300 0.000 2.489 99 S HA 0.208 4.652 4.470 -0.044 0.000 0.228 99 S C 0.609 175.314 174.600 0.176 0.000 0.995 99 S CA 0.339 58.675 58.200 0.226 0.000 0.934 99 S CB -0.399 62.915 63.200 0.189 0.000 0.771 99 S HN 0.329 nan 8.310 nan 0.000 0.522 100 L N 0.088 121.411 121.223 0.165 0.000 2.479 100 L HA 0.481 4.795 4.340 -0.044 0.000 0.255 100 L C -0.137 176.789 176.870 0.093 0.000 1.026 100 L CA -0.838 54.067 54.840 0.108 0.000 0.842 100 L CB 1.291 43.403 42.059 0.088 0.000 1.444 100 L HN -0.255 nan 8.230 nan 0.000 0.409 101 D N 0.940 121.373 120.400 0.056 0.000 2.263 101 D HA -0.081 4.533 4.640 -0.044 0.000 0.208 101 D C 1.735 178.042 176.300 0.013 0.000 0.971 101 D CA 1.453 55.476 54.000 0.037 0.000 0.867 101 D CB 0.054 40.864 40.800 0.017 0.000 0.929 101 D HN 0.820 nan 8.370 nan 0.000 0.492 102 G N -0.016 108.785 108.800 0.002 0.000 2.848 102 G HA2 -0.028 3.906 3.960 -0.044 0.000 0.208 102 G HA3 -0.028 3.906 3.960 -0.044 0.000 0.208 102 G C 0.501 175.355 174.900 -0.075 0.000 1.152 102 G CA 0.063 45.140 45.100 -0.039 0.000 0.789 102 G HN 0.376 nan 8.290 nan 0.000 0.531 103 Q N -3.530 116.228 119.800 -0.069 0.000 2.590 103 Q HA 0.603 4.917 4.340 -0.044 0.000 0.295 103 Q C 0.121 175.969 176.000 -0.254 0.000 0.973 103 Q CA -0.465 55.199 55.803 -0.233 0.000 0.768 103 Q CB 1.370 30.020 28.738 -0.146 0.000 1.479 103 Q HN 0.390 nan 8.270 nan 0.000 0.419 104 G N 0.529 108.902 108.800 -0.711 0.000 3.345 104 G HA2 -0.161 3.772 3.960 -0.044 0.000 0.199 104 G HA3 -0.161 3.772 3.960 -0.044 0.000 0.199 104 G C 0.030 174.741 174.900 -0.315 0.000 1.057 104 G CA 0.070 44.931 45.100 -0.398 0.000 0.865 104 G HN 1.176 nan 8.290 nan 0.000 0.449 105 S N 0.688 116.265 115.700 -0.205 0.000 2.585 105 S HA 0.564 5.008 4.470 -0.044 0.000 0.273 105 S C 0.850 175.437 174.600 -0.022 0.000 1.339 105 S CA 0.700 58.946 58.200 0.075 0.000 1.028 105 S CB 2.045 65.456 63.200 0.351 0.000 0.906 105 S HN 0.420 nan 8.310 nan 0.000 0.528 106 E N 0.962 121.261 120.200 0.165 0.000 2.065 106 E HA 0.021 4.344 4.350 -0.044 0.000 0.191 106 E C -0.096 176.505 176.600 0.001 0.000 0.960 106 E CA 0.499 56.962 56.400 0.105 0.000 0.824 106 E CB -0.216 29.495 29.700 0.019 0.000 0.793 106 E HN 0.785 nan 8.360 nan 0.000 0.459 107 H N 0.786 119.971 119.070 0.190 0.000 2.690 107 H HA 0.100 4.629 4.556 -0.044 0.000 0.365 107 H C 0.143 175.619 175.328 0.247 0.000 1.142 107 H CA 0.527 56.698 56.048 0.204 0.000 1.417 107 H CB 0.803 30.734 29.762 0.283 0.000 1.446 107 H HN 0.048 nan 8.280 nan 0.000 0.599 108 T N -1.071 113.588 114.554 0.175 0.000 2.930 108 T HA 0.644 4.968 4.350 -0.044 0.000 0.290 108 T C -0.790 173.876 174.700 -0.056 0.000 1.052 108 T CA -1.028 61.077 62.100 0.009 0.000 1.017 108 T CB 1.291 70.121 68.868 -0.063 0.000 1.137 108 T HN 0.275 nan 8.240 nan 0.000 0.511 109 V N 2.166 121.991 119.914 -0.148 0.000 2.409 109 V HA 0.338 4.431 4.120 -0.044 0.000 0.290 109 V C -0.627 175.369 176.094 -0.164 0.000 1.017 109 V CA -0.784 61.403 62.300 -0.190 0.000 0.841 109 V CB 0.880 32.633 31.823 -0.117 0.000 1.003 109 V HN 1.110 nan 8.190 nan 0.000 0.426 110 D N 5.090 125.386 120.400 -0.172 0.000 2.686 110 D HA -0.191 4.423 4.640 -0.044 0.000 0.235 110 D C 1.039 177.282 176.300 -0.095 0.000 1.160 110 D CA 0.975 54.908 54.000 -0.112 0.000 0.645 110 D CB -0.451 40.302 40.800 -0.079 0.000 1.039 110 D HN 0.871 nan 8.370 nan 0.000 0.423 111 K N -2.885 117.452 120.400 -0.105 0.000 3.547 111 K HA -0.266 4.028 4.320 -0.044 0.000 0.309 111 K C 0.608 177.132 176.600 -0.127 0.000 1.324 111 K CA 1.298 57.528 56.287 -0.095 0.000 0.988 111 K CB -1.292 31.168 32.500 -0.068 0.000 1.261 111 K HN 0.583 nan 8.250 nan 0.000 0.444 112 K N 2.551 122.849 120.400 -0.170 0.000 2.339 112 K HA 0.136 4.430 4.320 -0.044 0.000 0.286 112 K C -0.493 175.920 176.600 -0.312 0.000 1.050 112 K CA 0.076 56.206 56.287 -0.260 0.000 0.956 112 K CB 0.516 32.812 32.500 -0.340 0.000 0.990 112 K HN -0.017 nan 8.250 nan 0.000 0.475 113 K N 3.485 123.701 120.400 -0.307 0.000 2.183 113 K HA 0.187 4.481 4.320 -0.044 0.000 0.274 113 K C -0.946 175.448 176.600 -0.343 0.000 1.009 113 K CA -0.574 55.543 56.287 -0.284 0.000 0.888 113 K CB 0.863 33.185 32.500 -0.298 0.000 1.078 113 K HN 0.385 nan 8.250 nan 0.000 0.459 114 Y N 0.121 120.309 120.300 -0.186 0.000 2.458 114 Y HA 0.190 4.713 4.550 -0.044 0.000 0.322 114 Y C 1.409 177.293 175.900 -0.028 0.000 1.259 114 Y CA -0.118 57.930 58.100 -0.087 0.000 1.302 114 Y CB 1.240 39.692 38.460 -0.013 0.000 1.314 114 Y HN 0.745 nan 8.280 nan 0.000 0.509 115 A N 1.195 124.135 122.820 0.201 0.000 1.972 115 A HA 0.294 4.588 4.320 -0.044 0.000 0.219 115 A C 0.803 178.525 177.584 0.230 0.000 1.169 115 A CA 1.769 53.894 52.037 0.147 0.000 0.635 115 A CB -0.554 18.517 19.000 0.119 0.000 0.810 115 A HN 0.762 nan 8.150 nan 0.000 0.446 116 A N -1.911 121.098 122.820 0.315 0.000 2.564 116 A HA 0.669 4.963 4.320 -0.044 0.000 0.291 116 A C -0.985 176.862 177.584 0.438 0.000 1.102 116 A CA -0.161 52.130 52.037 0.423 0.000 0.660 116 A CB 0.771 20.071 19.000 0.500 0.000 1.283 116 A HN 0.249 nan 8.150 nan 0.000 0.430 117 E N -0.094 120.375 120.200 0.450 0.000 2.304 117 E HA 0.512 4.836 4.350 -0.044 0.000 0.277 117 E C -2.039 174.648 176.600 0.144 0.000 0.898 117 E CA -0.641 55.923 56.400 0.273 0.000 0.764 117 E CB 1.824 31.652 29.700 0.213 0.000 1.216 117 E HN 0.813 nan 8.360 nan 0.000 0.419 118 L N 4.370 125.599 121.223 0.009 0.000 2.289 118 L HA 0.440 4.754 4.340 -0.044 0.000 0.285 118 L C -1.462 175.307 176.870 -0.169 0.000 1.049 118 L CA -0.045 54.618 54.840 -0.294 0.000 0.804 118 L CB 0.997 42.864 42.059 -0.320 0.000 1.195 118 L HN 0.625 nan 8.230 nan 0.000 0.428 119 H N 5.579 124.484 119.070 -0.275 0.000 2.708 119 H HA 0.448 4.976 4.556 -0.045 0.000 0.320 119 H C -1.058 174.145 175.328 -0.208 0.000 0.991 119 H CA -0.784 55.157 56.048 -0.178 0.000 1.243 119 H CB 1.331 30.995 29.762 -0.164 0.000 1.446 119 H HN 0.501 nan 8.280 nan 0.000 0.502 120 L N 4.752 126.003 121.223 0.047 0.000 2.264 120 L HA 0.242 4.556 4.340 -0.044 0.000 0.287 120 L C -0.403 176.424 176.870 -0.072 0.000 1.039 120 L CA -0.677 54.161 54.840 -0.003 0.000 0.829 120 L CB 1.055 43.155 42.059 0.069 0.000 1.211 120 L HN 0.374 nan 8.230 nan 0.000 0.427 121 V N 3.016 122.857 119.914 -0.121 0.000 2.432 121 V HA 0.285 4.379 4.120 -0.044 0.000 0.271 121 V C -0.401 175.608 176.094 -0.142 0.000 1.046 121 V CA -0.521 61.770 62.300 -0.014 0.000 0.945 121 V CB 0.539 32.449 31.823 0.145 0.000 0.992 121 V HN 0.614 nan 8.190 nan 0.000 0.471 122 H N 3.507 122.648 119.070 0.119 0.000 2.690 122 H HA 0.621 5.153 4.556 -0.041 0.000 0.368 122 H C -0.681 174.850 175.328 0.338 0.000 1.150 122 H CA -0.775 55.354 56.048 0.134 0.000 1.174 122 H CB 1.448 31.236 29.762 0.043 0.000 1.684 122 H HN 0.779 nan 8.280 nan 0.000 0.538 123 W N 1.182 122.712 121.300 0.384 0.000 2.666 123 W HA 0.444 5.077 4.660 -0.045 0.000 0.334 123 W C -0.603 175.963 176.519 0.078 0.000 1.051 123 W CA -0.899 56.623 57.345 0.293 0.000 1.224 123 W CB 0.933 30.552 29.460 0.266 0.000 1.405 123 W HN 0.448 nan 8.180 nan 0.000 0.513 124 N N 3.009 121.753 118.700 0.074 0.000 2.452 124 N HA -0.010 4.703 4.740 -0.044 0.000 0.266 124 N C 0.550 175.971 175.510 -0.149 0.000 1.209 124 N CA 0.595 53.285 53.050 -0.600 0.000 0.929 124 N CB 0.949 39.093 38.487 -0.570 0.000 1.063 124 N HN 0.533 nan 8.380 nan 0.000 0.472 128 Y N 1.606 121.946 120.300 0.067 0.000 2.458 128 Y HA 0.393 4.917 4.550 -0.044 0.000 0.256 128 Y C 1.798 177.717 175.900 0.031 0.000 1.159 128 Y CA 0.229 58.351 58.100 0.036 0.000 1.261 128 Y CB 1.000 39.461 38.460 0.001 0.000 1.119 128 Y HN 0.421 nan 8.280 nan 0.000 0.524 129 G N 0.563 109.511 108.800 0.247 0.000 2.435 129 G HA2 -0.344 3.590 3.960 -0.044 0.000 0.245 129 G HA3 -0.344 3.590 3.960 -0.044 0.000 0.245 129 G C 0.024 174.856 174.900 -0.115 0.000 1.073 129 G CA 0.934 46.137 45.100 0.171 0.000 0.638 129 G HN 0.485 nan 8.290 nan 0.000 0.521 130 D N -2.161 117.944 120.400 -0.492 0.000 2.692 130 D HA 0.499 5.113 4.640 -0.044 0.000 0.303 130 D C 0.588 176.200 176.300 -1.148 0.000 1.278 130 D CA -0.289 52.962 54.000 -1.248 0.000 0.852 130 D CB -0.238 40.217 40.800 -0.575 0.000 1.375 130 D HN 0.263 nan 8.370 nan 0.000 0.453 131 F N 0.883 120.013 119.950 -1.366 0.000 2.102 131 F HA 0.099 4.602 4.527 -0.039 0.000 0.298 131 F C 2.214 177.822 175.800 -0.318 0.000 1.105 131 F CA 2.573 60.141 58.000 -0.720 0.000 1.239 131 F CB -0.471 38.239 39.000 -0.482 0.000 0.991 131 F HN 0.493 nan 8.300 nan 0.000 0.474 132 G N 0.491 109.178 108.800 -0.187 0.000 2.442 132 G HA2 -0.240 3.694 3.960 -0.044 0.000 0.219 132 G HA3 -0.240 3.694 3.960 -0.044 0.000 0.219 132 G C 1.739 176.492 174.900 -0.246 0.000 1.141 132 G CA 0.784 45.775 45.100 -0.181 0.000 0.763 132 G HN 0.216 nan 8.290 nan 0.000 0.554 133 K N 0.725 120.985 120.400 -0.232 0.000 2.116 133 K HA 0.196 4.490 4.320 -0.044 0.000 0.203 133 K C 2.900 179.338 176.600 -0.270 0.000 1.052 133 K CA 0.934 57.102 56.287 -0.198 0.000 0.952 133 K CB -0.639 31.793 32.500 -0.114 0.000 0.729 133 K HN 0.243 nan 8.250 nan 0.000 0.446 134 A N 1.788 124.461 122.820 -0.244 0.000 1.883 134 A HA -0.154 4.140 4.320 -0.044 0.000 0.217 134 A C 2.311 179.704 177.584 -0.318 0.000 1.186 134 A CA 2.191 54.112 52.037 -0.193 0.000 0.624 134 A CB -0.983 18.061 19.000 0.074 0.000 0.822 134 A HN 0.166 nan 8.150 nan 0.000 0.444 135 V N -2.806 116.839 119.914 -0.449 0.000 3.026 135 V HA -0.167 3.927 4.120 -0.044 0.000 0.265 135 V C 1.498 177.436 176.094 -0.259 0.000 1.121 135 V CA 1.942 64.009 62.300 -0.388 0.000 1.142 135 V CB -0.809 30.708 31.823 -0.511 0.000 0.730 135 V HN 0.530 nan 8.190 nan 0.000 0.503 136 Q N 0.267 119.905 119.800 -0.269 0.000 2.360 136 Q HA 0.262 4.575 4.340 -0.044 0.000 0.202 136 Q C 0.202 176.057 176.000 -0.243 0.000 0.915 136 Q CA 0.311 55.987 55.803 -0.212 0.000 0.943 136 Q CB 0.271 28.898 28.738 -0.185 0.000 1.064 136 Q HN 0.752 nan 8.270 nan 0.000 0.511 137 Q N 0.402 120.010 119.800 -0.320 0.000 2.301 137 Q HA 0.295 4.609 4.340 -0.044 0.000 0.267 137 Q C -1.881 174.033 176.000 -0.143 0.000 1.035 137 Q CA -2.067 53.541 55.803 -0.326 0.000 0.856 137 Q CB 1.351 29.625 28.738 -0.772 0.000 1.337 137 Q HN -0.119 nan 8.270 nan 0.000 0.450 138 P HA -0.088 nan 4.420 nan 0.000 0.225 138 P C -0.028 177.304 177.300 0.054 0.000 1.156 138 P CA 1.068 64.171 63.100 0.005 0.000 0.787 138 P CB 0.385 32.096 31.700 0.019 0.000 0.802 139 D N -1.165 119.303 120.400 0.114 0.000 2.772 139 D HA 0.165 4.779 4.640 -0.044 0.000 0.272 139 D C 1.505 178.003 176.300 0.331 0.000 1.314 139 D CA -0.609 53.516 54.000 0.208 0.000 0.835 139 D CB -0.860 40.079 40.800 0.233 0.000 1.080 139 D HN -0.008 nan 8.370 nan 0.000 0.482 140 G N 0.173 109.096 108.800 0.205 0.000 2.421 140 G HA2 0.100 4.034 3.960 -0.044 0.000 0.217 140 G HA3 0.100 4.034 3.960 -0.044 0.000 0.217 140 G C 0.621 175.721 174.900 0.333 0.000 1.143 140 G CA 0.301 45.542 45.100 0.235 0.000 0.784 140 G HN 0.304 nan 8.290 nan 0.000 0.541 141 L N -0.216 121.173 121.223 0.276 0.000 2.354 141 L HA 0.736 5.050 4.340 -0.044 0.000 0.264 141 L C -0.651 176.253 176.870 0.058 0.000 1.008 141 L CA -1.138 53.859 54.840 0.263 0.000 0.819 141 L CB 2.452 44.564 42.059 0.088 0.000 1.339 141 L HN 0.031 nan 8.230 nan 0.000 0.420 142 A N 2.113 124.879 122.820 -0.090 0.000 2.335 142 A HA 0.754 5.047 4.320 -0.044 0.000 0.304 142 A C -1.008 176.399 177.584 -0.296 0.000 1.118 142 A CA -0.460 51.291 52.037 -0.478 0.000 0.757 142 A CB 1.542 19.949 19.000 -0.988 0.000 1.188 142 A HN 0.354 nan 8.150 nan 0.000 0.460 143 V N 3.426 123.016 119.914 -0.540 0.000 2.384 143 V HA 0.365 4.459 4.120 -0.044 0.000 0.287 143 V C -0.505 175.395 176.094 -0.323 0.000 1.020 143 V CA -0.542 61.459 62.300 -0.499 0.000 0.850 143 V CB 1.379 32.502 31.823 -1.167 0.000 0.987 143 V HN 0.816 nan 8.190 nan 0.000 0.436 144 L N 5.332 126.525 121.223 -0.050 0.000 2.260 144 L HA 0.773 5.087 4.340 -0.044 0.000 0.289 144 L C 0.576 177.509 176.870 0.105 0.000 1.057 144 L CA 0.394 55.230 54.840 -0.007 0.000 0.811 144 L CB 0.678 42.757 42.059 0.033 0.000 1.184 144 L HN 0.699 nan 8.230 nan 0.000 0.429 145 G N 6.400 115.296 108.800 0.160 0.000 2.356 145 G HA2 0.637 4.571 3.960 -0.044 0.000 0.322 145 G HA3 0.637 4.571 3.960 -0.044 0.000 0.322 145 G C -0.901 173.954 174.900 -0.076 0.000 1.125 145 G CA -0.455 44.777 45.100 0.219 0.000 0.885 145 G HN 0.611 nan 8.290 nan 0.000 0.467 146 I N 1.542 122.036 120.570 -0.126 0.000 2.499 146 I HA 0.298 4.442 4.170 -0.044 0.000 0.288 146 I C -0.861 175.140 176.117 -0.193 0.000 1.048 146 I CA -0.643 60.553 61.300 -0.173 0.000 1.062 146 I CB 2.147 40.121 38.000 -0.043 0.000 1.238 146 I HN 0.253 nan 8.210 nan 0.000 0.426 147 F N 5.829 125.739 119.950 -0.067 0.000 2.389 147 F HA 0.394 4.894 4.527 -0.044 0.000 0.337 147 F C -0.050 175.683 175.800 -0.112 0.000 1.112 147 F CA -0.415 57.459 58.000 -0.210 0.000 1.192 147 F CB 0.637 39.122 39.000 -0.859 0.000 1.185 147 F HN 0.130 nan 8.300 nan 0.000 0.552 148 L N 3.236 124.605 121.223 0.244 0.000 2.313 148 L HA 0.432 4.745 4.340 -0.044 0.000 0.283 148 L C -0.191 176.842 176.870 0.271 0.000 1.013 148 L CA -0.791 54.181 54.840 0.221 0.000 0.816 148 L CB 1.526 43.728 42.059 0.239 0.000 1.236 148 L HN 0.585 nan 8.230 nan 0.000 0.419 149 K N 1.845 122.386 120.400 0.234 0.000 2.238 149 K HA 0.823 5.117 4.320 -0.044 0.000 0.239 149 K C -1.117 175.547 176.600 0.106 0.000 0.987 149 K CA -0.915 55.508 56.287 0.226 0.000 0.857 149 K CB 1.928 34.587 32.500 0.265 0.000 1.154 149 K HN 0.167 nan 8.250 nan 0.000 0.439 150 V N 1.258 121.211 119.914 0.066 0.000 2.432 150 V HA 0.519 4.612 4.120 -0.044 0.000 0.275 150 V C 0.490 176.595 176.094 0.018 0.000 1.043 150 V CA 0.543 62.854 62.300 0.018 0.000 0.925 150 V CB 0.429 32.250 31.823 -0.003 0.000 0.985 150 V HN 1.123 nan 8.190 nan 0.000 0.466 151 G N 3.531 112.336 108.800 0.008 0.000 2.927 151 G HA2 0.228 4.162 3.960 -0.044 0.000 0.111 151 G HA3 0.228 4.162 3.960 -0.044 0.000 0.111 151 G C -0.064 174.836 174.900 0.001 0.000 1.198 151 G CA 0.254 45.359 45.100 0.008 0.000 1.382 151 G HN 0.828 nan 8.290 nan 0.000 0.663 152 S N 0.729 116.433 115.700 0.008 0.000 2.585 152 S HA 0.621 5.065 4.470 -0.044 0.000 0.273 152 S C 0.620 175.220 174.600 0.001 0.000 1.339 152 S CA 0.450 58.653 58.200 0.004 0.000 1.028 152 S CB 1.271 64.477 63.200 0.010 0.000 0.906 152 S HN 1.821 nan 8.310 nan 0.000 0.528 153 A N 1.441 124.259 122.820 -0.003 0.000 2.483 153 A HA 0.389 4.683 4.320 -0.044 0.000 0.238 153 A C 0.356 177.949 177.584 0.015 0.000 1.070 153 A CA -0.292 51.742 52.037 -0.004 0.000 0.770 153 A CB -0.121 18.875 19.000 -0.005 0.000 1.008 153 A HN 0.770 nan 8.150 nan 0.000 0.497 154 K N 2.899 123.314 120.400 0.025 0.000 2.268 154 K HA 0.431 4.725 4.320 -0.044 0.000 0.276 154 K C -2.196 174.446 176.600 0.070 0.000 1.080 154 K CA -2.270 54.050 56.287 0.055 0.000 0.910 154 K CB 0.988 33.537 32.500 0.082 0.000 1.163 154 K HN 0.299 nan 8.250 nan 0.000 0.465 155 P HA -0.085 nan 4.420 nan 0.000 0.218 155 P C 0.891 178.256 177.300 0.108 0.000 1.148 155 P CA 0.966 64.107 63.100 0.067 0.000 0.822 155 P CB 0.300 32.027 31.700 0.046 0.000 0.784 156 G N -0.604 108.268 108.800 0.119 0.000 2.598 156 G HA2 -0.170 3.764 3.960 -0.044 0.000 0.215 156 G HA3 -0.170 3.764 3.960 -0.044 0.000 0.215 156 G C 1.270 176.375 174.900 0.342 0.000 1.131 156 G CA 0.156 45.353 45.100 0.162 0.000 0.785 156 G HN 0.243 nan 8.290 nan 0.000 0.539 157 L N -0.244 121.156 121.223 0.295 0.000 2.477 157 L HA 0.297 4.611 4.340 -0.044 0.000 0.220 157 L C 2.482 179.509 176.870 0.261 0.000 1.106 157 L CA 0.995 56.040 54.840 0.341 0.000 0.851 157 L CB 0.049 42.249 42.059 0.235 0.000 0.994 157 L HN 0.186 nan 8.230 nan 0.000 0.462 158 Q N 0.260 120.178 119.800 0.196 0.000 2.135 158 Q HA -0.226 4.088 4.340 -0.044 0.000 0.204 158 Q C 2.042 178.141 176.000 0.165 0.000 0.981 158 Q CA 1.861 57.743 55.803 0.132 0.000 0.856 158 Q CB -0.067 28.724 28.738 0.089 0.000 0.902 158 Q HN 0.474 nan 8.270 nan 0.000 0.425 159 K N -0.974 119.589 120.400 0.271 0.000 2.103 159 K HA -0.122 4.172 4.320 -0.044 0.000 0.207 159 K C 1.963 178.759 176.600 0.326 0.000 1.048 159 K CA 1.427 57.896 56.287 0.302 0.000 0.930 159 K CB -0.138 32.589 32.500 0.380 0.000 0.716 159 K HN 0.076 nan 8.250 nan 0.000 0.444 160 V N 0.914 120.967 119.914 0.231 0.000 2.295 160 V HA -0.222 3.872 4.120 -0.044 0.000 0.246 160 V C 2.254 178.243 176.094 -0.175 0.000 1.049 160 V CA 1.517 63.771 62.300 -0.076 0.000 1.024 160 V CB -0.320 31.481 31.823 -0.037 0.000 0.648 160 V HN 0.085 nan 8.190 nan 0.000 0.447 161 V N 0.182 120.071 119.914 -0.041 0.000 2.407 161 V HA -0.259 3.835 4.120 -0.044 0.000 0.248 161 V C 2.255 178.290 176.094 -0.099 0.000 1.055 161 V CA 2.137 64.391 62.300 -0.077 0.000 1.049 161 V CB -0.691 31.119 31.823 -0.022 0.000 0.662 161 V HN 0.575 nan 8.190 nan 0.000 0.455 162 D N -0.539 119.842 120.400 -0.031 0.000 2.218 162 D HA -0.113 4.501 4.640 -0.044 0.000 0.204 162 D C 1.961 178.231 176.300 -0.049 0.000 0.976 162 D CA 1.122 55.109 54.000 -0.022 0.000 0.853 162 D CB 0.005 40.821 40.800 0.026 0.000 0.939 162 D HN 0.368 nan 8.370 nan 0.000 0.481 163 V N 0.644 120.511 119.914 -0.078 0.000 3.406 163 V HA -0.016 4.077 4.120 -0.044 0.000 0.263 163 V C 2.113 178.081 176.094 -0.209 0.000 1.172 163 V CA 0.362 62.600 62.300 -0.104 0.000 1.140 163 V CB -0.149 31.644 31.823 -0.050 0.000 0.784 163 V HN 0.134 nan 8.190 nan 0.000 0.467 164 L N 0.801 121.853 121.223 -0.285 0.000 2.131 164 L HA -0.157 4.157 4.340 -0.044 0.000 0.210 164 L C 2.467 179.219 176.870 -0.197 0.000 1.092 164 L CA 2.132 56.769 54.840 -0.339 0.000 0.759 164 L CB -0.782 41.031 42.059 -0.411 0.000 0.903 164 L HN 0.556 nan 8.230 nan 0.000 0.435 165 D N -0.295 120.023 120.400 -0.137 0.000 2.264 165 D HA -0.187 4.427 4.640 -0.044 0.000 0.208 165 D C 1.954 178.209 176.300 -0.076 0.000 0.966 165 D CA 1.458 55.405 54.000 -0.088 0.000 0.864 165 D CB 0.016 40.778 40.800 -0.064 0.000 0.933 165 D HN 0.404 nan 8.370 nan 0.000 0.499 166 S N 0.858 116.508 115.700 -0.084 0.000 2.522 166 S HA -0.061 4.383 4.470 -0.044 0.000 0.227 166 S C 1.753 176.308 174.600 -0.076 0.000 0.986 166 S CA 0.145 58.304 58.200 -0.067 0.000 0.929 166 S CB -0.786 62.381 63.200 -0.055 0.000 0.769 166 S HN 0.551 nan 8.310 nan 0.000 0.529 167 I N -1.959 118.548 120.570 -0.105 0.000 3.158 167 I HA 0.507 4.651 4.170 -0.044 0.000 0.344 167 I C 1.005 177.079 176.117 -0.073 0.000 1.459 167 I CA -0.808 60.438 61.300 -0.091 0.000 0.956 167 I CB 0.485 38.414 38.000 -0.119 0.000 1.793 167 I HN -0.046 nan 8.210 nan 0.000 0.522 168 K N 1.802 122.167 120.400 -0.058 0.000 2.063 168 K HA -0.079 4.215 4.320 -0.044 0.000 0.208 168 K C 0.687 177.276 176.600 -0.019 0.000 1.048 168 K CA 1.953 58.215 56.287 -0.041 0.000 0.928 168 K CB 0.065 32.545 32.500 -0.033 0.000 0.713 168 K HN 0.707 nan 8.250 nan 0.000 0.442 169 T N -1.275 113.269 114.554 -0.016 0.000 2.918 169 T HA 0.235 4.559 4.350 -0.044 0.000 0.286 169 T C -0.725 173.970 174.700 -0.008 0.000 1.026 169 T CA -1.088 61.009 62.100 -0.005 0.000 1.031 169 T CB 1.845 70.710 68.868 -0.006 0.000 1.046 169 T HN 0.125 nan 8.240 nan 0.000 0.479 170 K N 0.611 121.007 120.400 -0.006 0.000 2.476 170 K HA 0.143 4.437 4.320 -0.044 0.000 0.273 170 K C 1.472 178.052 176.600 -0.032 0.000 1.056 170 K CA 1.669 57.938 56.287 -0.029 0.000 1.150 170 K CB -0.882 31.587 32.500 -0.052 0.000 0.838 170 K HN 1.172 nan 8.250 nan 0.000 0.486 171 G N 3.149 111.929 108.800 -0.034 0.000 2.217 171 G HA2 -0.276 3.658 3.960 -0.044 0.000 0.246 171 G HA3 -0.276 3.658 3.960 -0.044 0.000 0.246 171 G C -0.308 174.578 174.900 -0.025 0.000 0.990 171 G CA 0.254 45.336 45.100 -0.029 0.000 0.627 171 G HN 0.607 nan 8.290 nan 0.000 0.522 172 K N 1.233 121.618 120.400 -0.025 0.000 2.295 172 K HA 0.534 4.828 4.320 -0.044 0.000 0.270 172 K C 0.368 176.946 176.600 -0.035 0.000 1.011 172 K CA 0.658 56.928 56.287 -0.029 0.000 0.953 172 K CB 1.184 33.664 32.500 -0.033 0.000 0.956 172 K HN 0.597 nan 8.250 nan 0.000 0.477 173 S N -0.138 115.540 115.700 -0.037 0.000 2.588 173 S HA 0.820 5.264 4.470 -0.044 0.000 0.275 173 S C -1.277 173.298 174.600 -0.041 0.000 1.130 173 S CA -1.049 57.124 58.200 -0.044 0.000 0.855 173 S CB 2.136 65.316 63.200 -0.034 0.000 1.116 173 S HN 0.697 nan 8.310 nan 0.000 0.472 174 A N 0.819 123.612 122.820 -0.044 0.000 2.556 174 A HA 0.725 5.019 4.320 -0.044 0.000 0.294 174 A C -1.347 176.247 177.584 0.016 0.000 1.091 174 A CA -0.862 51.165 52.037 -0.017 0.000 0.704 174 A CB 0.948 19.935 19.000 -0.022 0.000 1.300 174 A HN 0.826 nan 8.150 nan 0.000 0.406 175 D N 0.389 120.812 120.400 0.039 0.000 2.425 175 D HA 0.346 4.960 4.640 -0.044 0.000 0.247 175 D C -1.476 174.918 176.300 0.157 0.000 1.147 175 D CA 1.361 55.398 54.000 0.063 0.000 0.879 175 D CB 0.784 41.601 40.800 0.029 0.000 1.179 175 D HN 0.321 nan 8.370 nan 0.000 0.456 176 F N 1.783 121.687 119.950 -0.077 0.000 3.094 176 F HA 0.128 4.636 4.527 -0.031 0.000 0.385 176 F C -0.612 175.144 175.800 -0.074 0.000 1.231 176 F CA -0.327 57.624 58.000 -0.082 0.000 1.207 176 F CB 1.298 40.216 39.000 -0.135 0.000 1.703 176 F HN 0.000 nan 8.300 nan 0.000 0.610 177 T N 3.797 118.206 114.554 -0.243 0.000 2.918 177 T HA 0.307 4.631 4.350 -0.044 0.000 0.286 177 T C 0.119 174.687 174.700 -0.221 0.000 1.026 177 T CA -0.442 61.553 62.100 -0.175 0.000 1.031 177 T CB 1.044 69.859 68.868 -0.088 0.000 1.046 177 T HN 0.568 nan 8.240 nan 0.000 0.479 178 N N 1.047 119.672 118.700 -0.124 0.000 2.725 178 N HA -0.186 4.527 4.740 -0.044 0.000 0.249 178 N C -0.732 174.727 175.510 -0.084 0.000 1.103 178 N CA 0.340 53.341 53.050 -0.081 0.000 0.707 178 N CB -1.207 37.237 38.487 -0.071 0.000 1.043 178 N HN 0.503 nan 8.380 nan 0.000 0.553 179 F N 2.129 121.946 119.950 -0.221 0.000 2.438 179 F HA 0.236 4.742 4.527 -0.035 0.000 0.356 179 F C 0.523 176.405 175.800 0.136 0.000 1.099 179 F CA -0.712 57.233 58.000 -0.091 0.000 1.185 179 F CB 0.658 39.608 39.000 -0.082 0.000 1.115 179 F HN -0.099 nan 8.300 nan 0.000 0.526 180 D N 8.765 128.702 120.400 -0.773 0.000 2.396 180 D HA 0.234 4.848 4.640 -0.044 0.000 0.225 180 D C -1.728 174.248 176.300 -0.540 0.000 1.121 180 D CA -2.191 51.547 54.000 -0.436 0.000 0.853 180 D CB 1.574 42.194 40.800 -0.300 0.000 1.043 180 D HN 0.319 nan 8.370 nan 0.000 0.500 181 P HA -0.042 nan 4.420 nan 0.000 0.230 181 P C 0.933 178.264 177.300 0.053 0.000 1.158 181 P CA 0.280 63.375 63.100 -0.009 0.000 0.769 181 P CB 0.427 32.077 31.700 -0.083 0.000 0.807 182 R N -0.113 120.431 120.500 0.075 0.000 2.193 182 R HA 0.002 4.316 4.340 -0.044 0.000 0.229 182 R C 2.393 178.706 176.300 0.020 0.000 1.110 182 R CA 1.210 57.364 56.100 0.089 0.000 0.988 182 R CB -0.976 29.361 30.300 0.061 0.000 0.871 182 R HN 0.228 nan 8.270 nan 0.000 0.458 183 G N 0.291 109.071 108.800 -0.034 0.000 2.848 183 G HA2 -0.052 3.882 3.960 -0.044 0.000 0.208 183 G HA3 -0.052 3.882 3.960 -0.044 0.000 0.208 183 G C 1.052 175.990 174.900 0.063 0.000 1.152 183 G CA 0.082 45.177 45.100 -0.007 0.000 0.789 183 G HN 0.176 nan 8.290 nan 0.000 0.531 184 L N -0.073 121.193 121.223 0.071 0.000 2.766 184 L HA 0.410 4.724 4.340 -0.044 0.000 0.242 184 L C 0.197 177.103 176.870 0.060 0.000 1.136 184 L CA -0.156 54.741 54.840 0.096 0.000 0.933 184 L CB 0.295 42.392 42.059 0.064 0.000 1.241 184 L HN 0.025 nan 8.230 nan 0.000 0.522 185 L N 1.793 123.042 121.223 0.045 0.000 2.307 185 L HA 0.421 4.735 4.340 -0.044 0.000 0.282 185 L C -1.875 175.002 176.870 0.012 0.000 1.051 185 L CA -1.854 52.999 54.840 0.022 0.000 0.804 185 L CB 0.683 42.745 42.059 0.004 0.000 1.197 185 L HN -0.145 nan 8.230 nan 0.000 0.431 186 P HA 0.133 nan 4.420 nan 0.000 0.277 186 P C 0.132 177.420 177.300 -0.019 0.000 1.276 186 P CA -0.407 62.691 63.100 -0.002 0.000 0.788 186 P CB 1.001 32.697 31.700 -0.007 0.000 1.114 187 E N -0.576 119.610 120.200 -0.024 0.000 2.038 187 E HA -0.096 4.228 4.350 -0.044 0.000 0.195 187 E C 0.892 177.463 176.600 -0.049 0.000 1.000 187 E CA 1.172 57.551 56.400 -0.034 0.000 0.803 187 E CB -0.326 29.354 29.700 -0.033 0.000 0.750 187 E HN 0.349 nan 8.360 nan 0.000 0.448 188 S N -0.234 115.426 115.700 -0.066 0.000 2.562 188 S HA 0.198 4.642 4.470 -0.044 0.000 0.275 188 S C 0.436 174.989 174.600 -0.078 0.000 1.281 188 S CA -0.500 57.647 58.200 -0.088 0.000 1.045 188 S CB 0.629 63.746 63.200 -0.139 0.000 0.962 188 S HN 0.161 nan 8.310 nan 0.000 0.503 189 L N 2.826 124.015 121.223 -0.057 0.000 2.741 189 L HA 0.301 4.615 4.340 -0.044 0.000 0.237 189 L C -0.265 176.641 176.870 0.060 0.000 1.178 189 L CA -0.274 54.562 54.840 -0.007 0.000 0.973 189 L CB -0.073 41.982 42.059 -0.006 0.000 1.255 189 L HN 0.528 nan 8.230 nan 0.000 0.498 190 D N 1.144 121.491 120.400 -0.088 0.000 2.424 190 D HA 0.212 4.826 4.640 -0.044 0.000 0.244 190 D C -0.482 175.732 176.300 -0.143 0.000 1.134 190 D CA 0.634 54.526 54.000 -0.181 0.000 0.881 190 D CB 0.591 41.060 40.800 -0.551 0.000 1.191 190 D HN 0.118 nan 8.370 nan 0.000 0.445 191 Y N -0.757 119.510 120.300 -0.056 0.000 2.588 191 Y HA 0.609 5.134 4.550 -0.043 0.000 0.343 191 Y C -1.231 174.631 175.900 -0.063 0.000 1.065 191 Y CA -1.493 56.554 58.100 -0.088 0.000 1.038 191 Y CB 0.911 39.358 38.460 -0.022 0.000 1.297 191 Y HN 0.228 nan 8.280 nan 0.000 0.467 192 W N 1.170 122.727 121.300 0.428 0.000 2.448 192 W HA 0.622 5.255 4.660 -0.045 0.000 0.339 192 W C -0.578 176.195 176.519 0.423 0.000 1.124 192 W CA -0.714 56.825 57.345 0.324 0.000 1.262 192 W CB 2.157 31.776 29.460 0.265 0.000 1.251 192 W HN 0.710 nan 8.180 nan 0.000 0.597 193 T N 2.287 117.191 114.554 0.583 0.000 2.933 193 T HA 0.600 4.924 4.350 -0.044 0.000 0.305 193 T C -1.745 173.201 174.700 0.410 0.000 1.092 193 T CA -0.287 62.069 62.100 0.428 0.000 1.008 193 T CB 1.154 70.221 68.868 0.331 0.000 1.102 193 T HN 0.328 nan 8.240 nan 0.000 0.469 194 Y N 2.261 122.702 120.300 0.235 0.000 2.624 194 Y HA 0.774 5.297 4.550 -0.044 0.000 0.334 194 Y C -3.254 172.780 175.900 0.225 0.000 1.155 194 Y CA -2.570 55.646 58.100 0.195 0.000 1.046 194 Y CB 0.806 39.367 38.460 0.170 0.000 1.316 194 Y HN 0.376 nan 8.280 nan 0.000 0.457 195 P HA 0.501 nan 4.420 nan 0.000 0.287 195 P C -0.430 176.952 177.300 0.137 0.000 1.281 195 P CA 0.420 63.553 63.100 0.055 0.000 0.781 195 P CB 1.863 33.631 31.700 0.113 0.000 0.903 196 G N 1.776 110.662 108.800 0.144 0.000 2.933 196 G HA2 0.631 4.565 3.960 -0.044 0.000 0.203 196 G HA3 0.631 4.565 3.960 -0.044 0.000 0.203 196 G C -0.974 174.103 174.900 0.295 0.000 1.170 196 G CA -0.319 44.978 45.100 0.329 0.000 0.880 196 G HN 0.641 nan 8.290 nan 0.000 0.573 197 S N -1.303 114.643 115.700 0.410 0.000 2.697 197 S HA 0.709 5.153 4.470 -0.044 0.000 0.289 197 S C -0.399 174.430 174.600 0.381 0.000 1.149 197 S CA -0.782 57.587 58.200 0.281 0.000 0.850 197 S CB 1.063 64.373 63.200 0.183 0.000 1.151 197 S HN 0.652 nan 8.310 nan 0.000 0.491 198 L N 1.600 122.943 121.223 0.200 0.000 2.506 198 L HA 0.180 4.494 4.340 -0.044 0.000 0.281 198 L C 1.738 178.728 176.870 0.199 0.000 1.228 198 L CA 0.224 55.182 54.840 0.197 0.000 0.850 198 L CB 0.310 42.390 42.059 0.036 0.000 1.110 198 L HN 1.104 nan 8.230 nan 0.000 0.496 199 T N -3.331 111.382 114.554 0.265 0.000 3.086 199 T HA 0.059 4.383 4.350 -0.044 0.000 0.250 199 T C 0.617 175.400 174.700 0.138 0.000 1.074 199 T CA 0.053 62.280 62.100 0.212 0.000 0.988 199 T CB -0.250 68.751 68.868 0.222 0.000 0.988 199 T HN 0.732 nan 8.240 nan 0.000 0.530 200 T N -0.688 113.801 114.554 -0.108 0.000 2.940 200 T HA 0.628 4.952 4.350 -0.044 0.000 0.288 200 T C -3.258 170.811 174.700 -1.052 0.000 1.033 200 T CA -2.577 59.108 62.100 -0.692 0.000 1.033 200 T CB 1.501 70.065 68.868 -0.506 0.000 1.079 200 T HN -0.207 nan 8.240 nan 0.000 0.496 201 P HA 0.111 nan 4.420 nan 0.000 0.265 201 P C -1.737 174.844 177.300 -1.198 0.000 1.187 201 P CA -0.936 60.990 63.100 -1.957 0.000 0.766 201 P CB 0.049 29.928 31.700 -3.034 0.000 0.820 202 P HA 0.095 nan 4.420 nan 0.000 0.253 202 P C 0.200 177.222 177.300 -0.464 0.000 1.281 202 P CA 0.215 62.806 63.100 -0.848 0.000 0.792 202 P CB -0.122 31.410 31.700 -0.279 0.000 1.193 203 L N -2.790 118.181 121.223 -0.420 0.000 4.001 203 L HA -0.212 4.102 4.340 -0.044 0.000 0.413 203 L C 0.307 177.143 176.870 -0.057 0.000 1.185 203 L CA 0.100 54.828 54.840 -0.187 0.000 0.963 203 L CB -2.194 39.789 42.059 -0.128 0.000 1.976 203 L HN 0.108 nan 8.230 nan 0.000 0.939 204 L N 0.791 121.972 121.223 -0.069 0.000 2.490 204 L HA 0.006 4.320 4.340 -0.044 0.000 0.274 204 L C 1.298 178.172 176.870 0.006 0.000 1.201 204 L CA 0.442 55.263 54.840 -0.033 0.000 0.869 204 L CB 0.213 42.230 42.059 -0.069 0.000 1.123 204 L HN 0.142 nan 8.230 nan 0.000 0.484 205 E N 2.427 122.638 120.200 0.019 0.000 2.110 205 E HA 0.052 4.376 4.350 -0.044 0.000 0.300 205 E C 0.297 176.912 176.600 0.025 0.000 1.278 205 E CA -0.237 56.191 56.400 0.047 0.000 1.365 205 E CB 0.046 29.779 29.700 0.055 0.000 1.283 205 E HN 0.732 nan 8.360 nan 0.000 0.490 206 C N -1.526 117.780 119.300 0.011 0.000 3.525 206 C HA 0.378 4.812 4.460 -0.044 0.000 0.289 206 C C 0.497 175.478 174.990 -0.014 0.000 1.496 206 C CA -0.643 58.365 59.018 -0.016 0.000 1.804 206 C CB -0.884 26.816 27.740 -0.066 0.000 2.708 206 C HN 0.104 nan 8.230 nan 0.000 0.642 207 V N 2.323 122.217 119.914 -0.033 0.000 2.398 207 V HA 0.415 4.509 4.120 -0.044 0.000 0.286 207 V C 0.165 176.130 176.094 -0.216 0.000 1.026 207 V CA 0.374 62.560 62.300 -0.189 0.000 0.868 207 V CB 1.559 33.153 31.823 -0.381 0.000 0.982 207 V HN 0.429 nan 8.190 nan 0.000 0.443 208 T N 4.867 119.254 114.554 -0.279 0.000 2.727 208 T HA 0.257 4.581 4.350 -0.044 0.000 0.298 208 T C -0.462 173.970 174.700 -0.446 0.000 0.942 208 T CA 0.020 61.952 62.100 -0.281 0.000 0.997 208 T CB -0.019 68.702 68.868 -0.246 0.000 0.917 208 T HN 0.573 nan 8.240 nan 0.000 0.487 209 W N 3.765 124.834 121.300 -0.385 0.000 2.316 209 W HA 0.526 5.157 4.660 -0.048 0.000 0.311 209 W C -0.014 176.360 176.519 -0.241 0.000 1.217 209 W CA -0.749 56.374 57.345 -0.369 0.000 1.199 209 W CB 0.492 29.568 29.460 -0.641 0.000 1.202 209 W HN 0.474 nan 8.180 nan 0.000 0.528 210 I N 4.956 125.539 120.570 0.022 0.000 2.437 210 I HA 0.196 4.340 4.170 -0.044 0.000 0.279 210 I C -0.748 175.430 176.117 0.101 0.000 1.028 210 I CA -0.753 60.535 61.300 -0.018 0.000 1.142 210 I CB 0.724 38.534 38.000 -0.316 0.000 1.266 210 I HN -0.074 nan 8.210 nan 0.000 0.461 211 V N 6.938 127.000 119.914 0.247 0.000 2.347 211 V HA 0.354 4.448 4.120 -0.044 0.000 0.280 211 V C 0.384 176.630 176.094 0.252 0.000 1.021 211 V CA -0.629 61.789 62.300 0.197 0.000 0.847 211 V CB 1.651 33.585 31.823 0.185 0.000 0.990 211 V HN 0.491 nan 8.190 nan 0.000 0.444 212 L N 4.828 126.098 121.223 0.078 0.000 2.455 212 L HA 0.215 4.529 4.340 -0.044 0.000 0.272 212 L C 1.777 178.679 176.870 0.054 0.000 1.174 212 L CA 0.063 54.922 54.840 0.033 0.000 0.869 212 L CB 0.424 42.472 42.059 -0.018 0.000 1.130 212 L HN 0.727 nan 8.230 nan 0.000 0.474 213 K N 3.031 123.290 120.400 -0.234 0.000 2.148 213 K HA -0.106 4.188 4.320 -0.044 0.000 0.204 213 K C 0.609 177.202 176.600 -0.010 0.000 1.050 213 K CA 1.014 57.113 56.287 -0.312 0.000 0.942 213 K CB 0.260 32.197 32.500 -0.938 0.000 0.724 213 K HN 0.645 nan 8.250 nan 0.000 0.446 214 E N 2.477 122.634 120.200 -0.072 0.000 2.130 214 E HA 0.168 4.492 4.350 -0.044 0.000 0.284 214 E C -2.359 174.262 176.600 0.035 0.000 1.018 214 E CA -2.694 53.694 56.400 -0.021 0.000 0.817 214 E CB 1.055 30.714 29.700 -0.069 0.000 1.078 214 E HN 0.127 nan 8.360 nan 0.000 0.396 215 P HA 0.111 nan 4.420 nan 0.000 0.274 215 P C -0.161 177.171 177.300 0.054 0.000 1.246 215 P CA -0.194 62.927 63.100 0.035 0.000 0.795 215 P CB 0.687 32.373 31.700 -0.023 0.000 1.006 216 I N -1.700 118.911 120.570 0.068 0.000 2.664 216 I HA 0.559 4.702 4.170 -0.044 0.000 0.308 216 I C 0.030 176.199 176.117 0.087 0.000 0.984 216 I CA -0.875 60.469 61.300 0.074 0.000 1.213 216 I CB 1.591 39.642 38.000 0.086 0.000 1.379 216 I HN 0.257 nan 8.210 nan 0.000 0.501 217 S N 4.039 119.781 115.700 0.070 0.000 2.509 217 S HA 0.795 5.239 4.470 -0.044 0.000 0.297 217 S C -0.279 174.345 174.600 0.040 0.000 1.118 217 S CA -0.618 57.619 58.200 0.061 0.000 1.074 217 S CB 1.638 64.868 63.200 0.050 0.000 1.038 217 S HN 0.895 nan 8.310 nan 0.000 0.498 218 V N -0.407 119.516 119.914 0.015 0.000 2.914 218 V HA 0.887 4.981 4.120 -0.044 0.000 0.314 218 V C 0.126 176.185 176.094 -0.057 0.000 1.084 218 V CA -0.844 61.434 62.300 -0.036 0.000 0.963 218 V CB 1.260 33.017 31.823 -0.110 0.000 1.025 218 V HN 1.143 nan 8.190 nan 0.000 0.432 219 S N 1.539 117.193 115.700 -0.077 0.000 2.617 219 S HA 0.281 4.725 4.470 -0.044 0.000 0.269 219 S C 1.428 175.967 174.600 -0.102 0.000 1.292 219 S CA 0.149 58.307 58.200 -0.069 0.000 1.010 219 S CB 1.196 64.362 63.200 -0.057 0.000 0.944 219 S HN 1.875 nan 8.310 nan 0.000 0.536 220 S N 1.123 116.778 115.700 -0.075 0.000 2.383 220 S HA -0.209 4.235 4.470 -0.044 0.000 0.229 220 S C 1.334 175.870 174.600 -0.108 0.000 1.030 220 S CA 1.443 59.595 58.200 -0.080 0.000 1.002 220 S CB -0.869 62.304 63.200 -0.046 0.000 0.829 220 S HN 0.811 nan 8.310 nan 0.000 0.467 221 E N 1.512 121.655 120.200 -0.095 0.000 2.106 221 E HA -0.058 4.266 4.350 -0.044 0.000 0.192 221 E C 2.397 178.906 176.600 -0.152 0.000 0.984 221 E CA 1.223 57.564 56.400 -0.098 0.000 0.806 221 E CB -0.338 29.320 29.700 -0.069 0.000 0.750 221 E HN 0.679 nan 8.360 nan 0.000 0.458 222 Q N -0.104 119.581 119.800 -0.192 0.000 2.084 222 Q HA -0.118 4.196 4.340 -0.044 0.000 0.202 222 Q C 2.308 177.971 176.000 -0.562 0.000 0.978 222 Q CA 1.362 56.986 55.803 -0.298 0.000 0.844 222 Q CB -0.139 28.434 28.738 -0.275 0.000 0.898 222 Q HN 0.211 nan 8.270 nan 0.000 0.426 223 V N 0.522 120.105 119.914 -0.551 0.000 2.548 223 V HA -0.171 3.923 4.120 -0.044 0.000 0.249 223 V C 2.015 177.876 176.094 -0.389 0.000 1.055 223 V CA 0.916 62.794 62.300 -0.703 0.000 1.065 223 V CB -0.146 31.408 31.823 -0.447 0.000 0.681 223 V HN 0.314 nan 8.190 nan 0.000 0.462 224 L N 0.464 121.553 121.223 -0.223 0.000 2.079 224 L HA -0.188 4.126 4.340 -0.044 0.000 0.210 224 L C 2.433 179.245 176.870 -0.095 0.000 1.081 224 L CA 2.118 56.892 54.840 -0.111 0.000 0.752 224 L CB -0.620 41.393 42.059 -0.077 0.000 0.896 224 L HN 0.262 nan 8.230 nan 0.000 0.433 225 K N -1.487 118.834 120.400 -0.132 0.000 2.097 225 K HA -0.145 4.149 4.320 -0.044 0.000 0.206 225 K C 1.999 178.581 176.600 -0.029 0.000 1.049 225 K CA 1.241 57.479 56.287 -0.082 0.000 0.933 225 K CB -0.291 32.156 32.500 -0.088 0.000 0.717 225 K HN 0.163 nan 8.250 nan 0.000 0.442 226 F N 1.614 121.315 119.950 -0.414 0.000 2.120 226 F HA -0.169 4.340 4.527 -0.031 0.000 0.300 226 F C 1.969 177.573 175.800 -0.328 0.000 1.095 226 F CA 1.296 58.888 58.000 -0.679 0.000 1.249 226 F CB -0.700 37.418 39.000 -1.470 0.000 0.995 226 F HN -0.023 nan 8.300 nan 0.000 0.480 227 R N 0.091 120.623 120.500 0.053 0.000 2.328 227 R HA -0.084 4.230 4.340 -0.044 0.000 0.207 227 R C 1.679 178.051 176.300 0.121 0.000 1.056 227 R CA 0.572 56.801 56.100 0.214 0.000 1.016 227 R CB -0.267 30.141 30.300 0.180 0.000 0.872 227 R HN 0.297 nan 8.270 nan 0.000 0.471 228 K N 0.265 120.698 120.400 0.056 0.000 2.400 228 K HA 0.127 4.421 4.320 -0.044 0.000 0.194 228 K C 0.518 177.128 176.600 0.016 0.000 1.033 228 K CA 0.044 56.345 56.287 0.023 0.000 1.021 228 K CB 0.284 32.779 32.500 -0.008 0.000 0.808 228 K HN 0.064 nan 8.250 nan 0.000 0.505 229 L N 1.167 122.414 121.223 0.038 0.000 2.474 229 L HA 0.033 4.347 4.340 -0.044 0.000 0.259 229 L C 0.099 176.964 176.870 -0.009 0.000 1.232 229 L CA 0.118 54.975 54.840 0.028 0.000 0.821 229 L CB 0.348 42.473 42.059 0.109 0.000 1.108 229 L HN 0.154 nan 8.230 nan 0.000 0.495 230 N N -0.502 118.183 118.700 -0.024 0.000 2.269 230 N HA 0.253 4.966 4.740 -0.044 0.000 0.304 230 N C -0.092 175.410 175.510 -0.014 0.000 1.072 230 N CA -0.694 52.333 53.050 -0.037 0.000 0.802 230 N CB 1.749 40.241 38.487 0.009 0.000 1.348 230 N HN 0.349 nan 8.380 nan 0.000 0.484 231 F N 0.660 120.625 119.950 0.027 0.000 2.293 231 F HA -0.027 4.451 4.527 -0.081 0.000 0.297 231 F C 1.627 177.390 175.800 -0.062 0.000 1.089 231 F CA 0.324 58.309 58.000 -0.025 0.000 1.377 231 F CB -0.246 38.747 39.000 -0.011 0.000 1.051 231 F HN 0.487 nan 8.300 nan 0.000 0.511 232 N N 0.617 119.412 118.700 0.158 0.000 2.424 232 N HA 0.197 4.911 4.740 -0.044 0.000 0.257 232 N C 0.466 175.989 175.510 0.023 0.000 1.250 232 N CA 0.153 53.239 53.050 0.061 0.000 0.946 232 N CB 0.818 39.337 38.487 0.054 0.000 1.175 232 N HN 0.087 nan 8.380 nan 0.000 0.477 233 G N -0.555 108.245 108.800 -0.001 0.000 2.507 233 G HA2 0.074 4.008 3.960 -0.044 0.000 0.271 233 G HA3 0.074 4.008 3.960 -0.044 0.000 0.271 233 G C -0.241 174.657 174.900 -0.003 0.000 1.189 233 G CA -0.526 44.569 45.100 -0.009 0.000 0.859 233 G HN 0.727 nan 8.290 nan 0.000 0.542 234 E N -0.253 119.943 120.200 -0.006 0.000 2.708 234 E HA 0.170 4.494 4.350 -0.044 0.000 0.260 234 E C 1.427 178.025 176.600 -0.003 0.000 0.937 234 E CA 1.233 57.630 56.400 -0.005 0.000 0.953 234 E CB -0.038 29.657 29.700 -0.008 0.000 0.915 234 E HN 1.069 nan 8.360 nan 0.000 0.487 235 G N 3.461 112.260 108.800 -0.001 0.000 2.148 235 G HA2 -0.296 3.638 3.960 -0.044 0.000 0.254 235 G HA3 -0.296 3.638 3.960 -0.044 0.000 0.254 235 G C -0.206 174.695 174.900 0.001 0.000 0.981 235 G CA 0.653 45.753 45.100 -0.000 0.000 0.670 235 G HN 0.593 nan 8.290 nan 0.000 0.528 236 E N 0.110 120.312 120.200 0.004 0.000 2.249 236 E HA 0.537 4.861 4.350 -0.044 0.000 0.263 236 E C -2.632 173.976 176.600 0.013 0.000 0.950 236 E CA -2.456 53.947 56.400 0.006 0.000 0.827 236 E CB 1.047 30.750 29.700 0.003 0.000 1.220 236 E HN 0.063 nan 8.360 nan 0.000 0.411 237 P HA -0.090 nan 4.420 nan 0.000 0.262 237 P C -0.713 176.608 177.300 0.035 0.000 1.182 237 P CA 0.360 63.474 63.100 0.023 0.000 0.761 237 P CB 0.341 32.055 31.700 0.023 0.000 0.795 238 E N 2.773 122.994 120.200 0.035 0.000 2.366 238 E HA -0.002 4.322 4.350 -0.044 0.000 0.266 238 E C -0.548 176.092 176.600 0.066 0.000 1.015 238 E CA 0.084 56.510 56.400 0.044 0.000 0.906 238 E CB 0.254 29.974 29.700 0.033 0.000 0.979 238 E HN 0.359 nan 8.360 nan 0.000 0.443 239 E N 4.782 125.040 120.200 0.096 0.000 2.182 239 E HA 0.219 4.543 4.350 -0.044 0.000 0.258 239 E C -0.627 176.043 176.600 0.118 0.000 0.879 239 E CA -0.542 55.950 56.400 0.153 0.000 0.754 239 E CB 1.215 31.057 29.700 0.237 0.000 1.162 239 E HN 0.539 nan 8.360 nan 0.000 0.419 240 L N 3.140 124.403 121.223 0.066 0.000 2.456 240 L HA 0.161 4.475 4.340 -0.044 0.000 0.272 240 L C 0.764 177.460 176.870 -0.290 0.000 1.189 240 L CA 0.267 55.087 54.840 -0.034 0.000 0.846 240 L CB 0.341 42.417 42.059 0.028 0.000 1.111 240 L HN 0.524 nan 8.230 nan 0.000 0.475 241 M N 5.805 125.122 119.600 -0.471 0.000 2.821 241 M HA 0.279 4.732 4.480 -0.044 0.000 0.305 241 M C -0.797 175.281 176.300 -0.371 0.000 1.466 241 M CA -0.257 54.435 55.300 -1.012 0.000 1.526 241 M CB -0.237 32.054 32.600 -0.514 0.000 1.321 241 M HN 0.443 nan 8.290 nan 0.000 0.492 242 V N 0.723 120.402 119.914 -0.392 0.000 3.049 242 V HA 0.558 4.652 4.120 -0.044 0.000 0.309 242 V C -0.478 175.612 176.094 -0.007 0.000 1.148 242 V CA -0.965 61.293 62.300 -0.069 0.000 0.990 242 V CB 1.976 33.891 31.823 0.154 0.000 1.039 242 V HN 0.718 nan 8.190 nan 0.000 0.430 243 D N 2.287 122.712 120.400 0.041 0.000 2.699 243 D HA -0.150 4.464 4.640 -0.044 0.000 0.239 243 D C 0.146 176.297 176.300 -0.248 0.000 1.136 243 D CA 1.337 55.396 54.000 0.099 0.000 0.668 243 D CB -0.936 39.915 40.800 0.086 0.000 1.060 243 D HN 1.064 nan 8.370 nan 0.000 0.429 244 N N 0.385 118.843 118.700 -0.403 0.000 2.994 244 N HA 0.087 4.801 4.740 -0.044 0.000 0.306 244 N C -0.094 175.062 175.510 -0.590 0.000 1.348 244 N CA -0.598 51.743 53.050 -1.181 0.000 1.109 244 N CB -0.390 37.623 38.487 -0.791 0.000 1.415 244 N HN 0.445 nan 8.380 nan 0.000 0.529 245 W N -0.555 120.584 121.300 -0.269 0.000 2.736 245 W HA 0.534 5.166 4.660 -0.046 0.000 0.335 245 W C -0.538 176.117 176.519 0.227 0.000 1.059 245 W CA -1.078 56.319 57.345 0.086 0.000 1.226 245 W CB 0.808 30.312 29.460 0.073 0.000 1.416 245 W HN -0.136 nan 8.180 nan 0.000 0.505 246 R N 3.453 124.202 120.500 0.416 0.000 2.308 246 R HA 0.372 4.686 4.340 -0.044 0.000 0.305 246 R C -2.215 174.233 176.300 0.247 0.000 1.053 246 R CA -1.395 54.826 56.100 0.202 0.000 0.957 246 R CB 1.028 31.470 30.300 0.238 0.000 1.022 246 R HN 0.114 nan 8.270 nan 0.000 0.461 247 P HA 0.046 nan 4.420 nan 0.000 0.272 247 P C -1.071 176.276 177.300 0.078 0.000 1.240 247 P CA -0.277 62.965 63.100 0.236 0.000 0.791 247 P CB 0.637 32.407 31.700 0.116 0.000 0.978 248 A N 1.931 124.782 122.820 0.052 0.000 2.565 248 A HA 0.089 4.383 4.320 -0.044 0.000 0.237 248 A C 0.258 177.815 177.584 -0.045 0.000 1.053 248 A CA 0.435 52.450 52.037 -0.038 0.000 0.755 248 A CB -0.520 18.453 19.000 -0.044 0.000 0.980 248 A HN 0.398 nan 8.150 nan 0.000 0.506 249 Q N 0.982 120.741 119.800 -0.068 0.000 2.297 249 Q HA 0.499 4.813 4.340 -0.044 0.000 0.269 249 Q C -2.526 173.441 176.000 -0.055 0.000 1.051 249 Q CA -2.128 53.645 55.803 -0.048 0.000 0.869 249 Q CB 0.416 29.138 28.738 -0.026 0.000 1.346 249 Q HN 0.485 nan 8.270 nan 0.000 0.457 250 P HA -0.016 nan 4.420 nan 0.000 0.264 250 P C 0.578 177.854 177.300 -0.040 0.000 1.193 250 P CA -0.085 62.991 63.100 -0.039 0.000 0.763 250 P CB 0.478 32.162 31.700 -0.026 0.000 0.810 251 L N 4.009 125.197 121.223 -0.058 0.000 2.131 251 L HA -0.148 4.166 4.340 -0.044 0.000 0.210 251 L C 1.153 178.015 176.870 -0.013 0.000 1.092 251 L CA 1.643 56.447 54.840 -0.060 0.000 0.759 251 L CB -0.793 41.215 42.059 -0.085 0.000 0.903 251 L HN 0.452 nan 8.230 nan 0.000 0.435 252 K N -1.190 119.205 120.400 -0.009 0.000 1.939 252 K HA -0.299 3.995 4.320 -0.044 0.000 0.165 252 K C 0.112 176.720 176.600 0.015 0.000 1.508 252 K CA 1.604 57.895 56.287 0.006 0.000 0.525 252 K CB -1.314 31.196 32.500 0.017 0.000 0.615 252 K HN 0.231 nan 8.250 nan 0.000 0.888 253 N N 3.064 121.780 118.700 0.027 0.000 3.298 253 N HA 0.143 4.857 4.740 -0.044 0.000 0.292 253 N C -0.784 174.754 175.510 0.047 0.000 1.271 253 N CA 0.350 53.419 53.050 0.031 0.000 1.184 253 N CB 0.030 38.535 38.487 0.030 0.000 1.452 253 N HN 0.202 nan 8.380 nan 0.000 0.534 254 R N 0.343 120.871 120.500 0.047 0.000 2.673 254 R HA 0.267 4.581 4.340 -0.044 0.000 0.281 254 R C -0.374 175.960 176.300 0.058 0.000 0.991 254 R CA -0.800 55.345 56.100 0.075 0.000 0.896 254 R CB 2.259 32.632 30.300 0.122 0.000 1.201 254 R HN 0.306 nan 8.270 nan 0.000 0.457 255 Q N 3.404 123.252 119.800 0.080 0.000 2.307 255 Q HA 0.425 4.739 4.340 -0.044 0.000 0.262 255 Q C -0.806 175.267 176.000 0.121 0.000 0.961 255 Q CA -0.534 55.312 55.803 0.073 0.000 0.882 255 Q CB 1.316 30.091 28.738 0.062 0.000 1.264 255 Q HN 0.529 nan 8.270 nan 0.000 0.446 256 I N 3.055 123.683 120.570 0.096 0.000 2.371 256 I HA 0.239 4.383 4.170 -0.044 0.000 0.290 256 I C -0.099 176.116 176.117 0.163 0.000 1.028 256 I CA -0.560 60.838 61.300 0.163 0.000 1.345 256 I CB 1.008 39.045 38.000 0.061 0.000 1.407 256 I HN 0.556 nan 8.210 nan 0.000 0.501 257 K N 4.868 125.392 120.400 0.207 0.000 2.110 257 K HA 0.746 5.040 4.320 -0.044 0.000 0.263 257 K C -0.500 176.200 176.600 0.166 0.000 0.975 257 K CA -0.539 55.832 56.287 0.140 0.000 0.895 257 K CB 1.819 34.379 32.500 0.099 0.000 1.060 257 K HN 0.688 nan 8.250 nan 0.000 0.448 258 A N 0.627 123.457 122.820 0.017 0.000 2.340 258 A HA 0.302 4.596 4.320 -0.044 0.000 0.331 258 A C 0.558 177.952 177.584 -0.317 0.000 1.140 258 A CA -0.669 51.241 52.037 -0.213 0.000 0.801 258 A CB 1.065 19.761 19.000 -0.507 0.000 1.234 258 A HN 0.768 nan 8.150 nan 0.000 0.469 259 S N 0.388 115.781 115.700 -0.511 0.000 2.603 259 S HA 0.353 4.797 4.470 -0.044 0.000 0.220 259 S C 0.040 174.653 174.600 0.023 0.000 0.967 259 S CA 0.328 58.263 58.200 -0.441 0.000 0.920 259 S CB -0.919 61.639 63.200 -1.070 0.000 0.773 259 S HN 1.358 nan 8.310 nan 0.000 0.529 260 F N -1.336 118.629 119.950 0.026 0.000 2.654 260 F HA 0.791 5.291 4.527 -0.044 0.000 0.308 260 F C -0.736 174.955 175.800 -0.182 0.000 1.108 260 F CA -1.429 56.526 58.000 -0.076 0.000 0.957 260 F CB 1.037 39.920 39.000 -0.196 0.000 1.309 260 F HN -0.306 nan 8.300 nan 0.000 0.446 261 K N 0.000 120.200 120.400 -0.334 0.000 2.780 261 K HA 0.000 4.294 4.320 -0.044 0.000 0.191 261 K CA 0.000 56.053 56.287 -0.390 0.000 0.838 261 K CB 0.000 32.155 32.500 -0.575 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543