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 2a86_1_A DATA FIRST_RESID 3 DATA SEQUENCE IPAFHPGELN VYSAPGDVAD VSRALRLTGR RVMLVPTMGA LHEGHLALVR DATA SEQUENCE AAKRVPGSVV VVSIFVNPMQ FGAGGDLDAY PRTPDDDLAQ LRAEGVEIAF DATA SEQUENCE TPTTAAMYPD GLRTTVQPGP LAAELEGGPR PTHFAGVLTV VLKLLQIVRP DATA SEQUENCE DRVFFGEKDY QQLVLIRQLV ADFNLDVAVV GVPTVREADG LAMSSRNRYL DATA SEQUENCE DPAQRAAAVA LSAALTAAAH AATAGAQAAL DAARAVLDAA PGVAVDYLEL DATA SEQUENCE RDIGLGPMPL NGSGRLLVAA RLGTTRLLDN IAIEIGTF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.091 176.117 -0.042 0.000 1.063 3 I CA 0.000 61.252 61.300 -0.080 0.000 1.566 3 I CB 0.000 37.955 38.000 -0.074 0.000 1.214 4 P HA 0.433 nan 4.420 nan 0.000 0.302 4 P C -0.447 176.894 177.300 0.068 0.000 1.301 4 P CA -0.478 62.643 63.100 0.035 0.000 0.745 4 P CB 0.359 32.113 31.700 0.090 0.000 1.331 5 A N -0.323 122.550 122.820 0.089 0.000 2.488 5 A HA 0.315 4.636 4.320 0.002 0.000 0.249 5 A C -0.614 176.997 177.584 0.045 0.000 1.083 5 A CA -0.028 51.987 52.037 -0.035 0.000 0.768 5 A CB -0.947 17.969 19.000 -0.140 0.000 1.017 5 A HN 0.480 nan 8.150 nan 0.000 0.496 6 F N 4.137 123.957 119.950 -0.216 0.000 2.460 6 F HA 0.436 4.964 4.527 0.002 0.000 0.341 6 F C -0.503 175.132 175.800 -0.275 0.000 1.130 6 F CA -0.668 57.249 58.000 -0.138 0.000 0.962 6 F CB 1.269 40.265 39.000 -0.007 0.000 1.171 6 F HN 0.617 nan 8.300 nan 0.000 0.436 7 H N 7.013 125.715 119.070 -0.613 0.000 2.661 7 H HA 0.298 4.855 4.556 0.002 0.000 0.290 7 H C -2.483 172.340 175.328 -0.842 0.000 1.082 7 H CA -2.050 53.676 56.048 -0.537 0.000 1.234 7 H CB 0.727 30.325 29.762 -0.273 0.000 1.387 7 H HN 0.402 nan 8.280 nan 0.000 0.476 8 P HA 0.023 nan 4.420 nan 0.000 0.268 8 P C 1.005 178.205 177.300 -0.167 0.000 1.205 8 P CA 0.495 63.356 63.100 -0.398 0.000 0.771 8 P CB 0.975 32.654 31.700 -0.035 0.000 0.858 9 G N 1.387 110.139 108.800 -0.081 0.000 2.168 9 G HA2 -0.238 3.723 3.960 0.002 0.000 0.263 9 G HA3 -0.238 3.723 3.960 0.002 0.000 0.263 9 G C -0.095 174.772 174.900 -0.056 0.000 0.977 9 G CA 0.220 45.297 45.100 -0.039 0.000 0.659 9 G HN 0.625 nan 8.290 nan 0.000 0.533 10 E N -1.336 118.807 120.200 -0.096 0.000 2.359 10 E HA 0.636 4.987 4.350 0.002 0.000 0.266 10 E C -0.713 175.847 176.600 -0.068 0.000 0.920 10 E CA -1.244 55.109 56.400 -0.078 0.000 0.788 10 E CB 1.933 31.581 29.700 -0.087 0.000 1.279 10 E HN 0.150 nan 8.360 nan 0.000 0.438 11 L N 2.462 123.658 121.223 -0.045 0.000 2.313 11 L HA 0.224 4.565 4.340 0.002 0.000 0.282 11 L C -0.885 175.947 176.870 -0.062 0.000 1.092 11 L CA 0.127 54.948 54.840 -0.031 0.000 0.831 11 L CB 0.099 42.143 42.059 -0.024 0.000 1.159 11 L HN 0.370 nan 8.230 nan 0.000 0.442 12 N N 4.671 123.331 118.700 -0.067 0.000 2.419 12 N HA 0.358 5.099 4.740 0.002 0.000 0.277 12 N C -1.282 174.009 175.510 -0.365 0.000 1.006 12 N CA -0.486 52.433 53.050 -0.218 0.000 0.923 12 N CB 2.272 40.679 38.487 -0.133 0.000 1.140 12 N HN 0.326 nan 8.380 nan 0.000 0.488 13 V N 3.495 123.137 119.914 -0.453 0.000 2.384 13 V HA 0.383 4.504 4.120 0.002 0.000 0.287 13 V C -1.000 174.839 176.094 -0.425 0.000 1.020 13 V CA -0.606 61.524 62.300 -0.284 0.000 0.850 13 V CB 0.286 32.039 31.823 -0.117 0.000 0.987 13 V HN 0.523 nan 8.190 nan 0.000 0.436 14 Y N 2.077 122.466 120.300 0.147 0.000 2.376 14 Y HA 0.394 4.945 4.550 0.002 0.000 0.340 14 Y C 1.208 177.249 175.900 0.235 0.000 0.965 14 Y CA -0.483 57.717 58.100 0.166 0.000 1.078 14 Y CB 2.425 40.974 38.460 0.148 0.000 1.193 14 Y HN 0.534 nan 8.280 nan 0.000 0.452 15 S N 1.352 117.233 115.700 0.300 0.000 2.475 15 S HA 0.189 4.660 4.470 0.002 0.000 0.224 15 S C 0.771 175.538 174.600 0.278 0.000 1.042 15 S CA 0.121 58.444 58.200 0.205 0.000 0.935 15 S CB 0.189 63.447 63.200 0.096 0.000 0.801 15 S HN 0.682 nan 8.310 nan 0.000 0.509 16 A N 2.581 125.553 122.820 0.252 0.000 2.409 16 A HA 0.472 4.793 4.320 0.002 0.000 0.267 16 A C -1.614 176.069 177.584 0.165 0.000 1.127 16 A CA -1.371 50.767 52.037 0.167 0.000 0.795 16 A CB 0.140 19.193 19.000 0.088 0.000 1.061 16 A HN 0.091 nan 8.150 nan 0.000 0.502 17 P HA -0.186 nan 4.420 nan 0.000 0.216 17 P C 1.744 178.944 177.300 -0.167 0.000 1.153 17 P CA 2.101 65.188 63.100 -0.021 0.000 0.858 17 P CB 0.171 31.886 31.700 0.024 0.000 0.789 18 G N -0.543 108.199 108.800 -0.097 0.000 2.422 18 G HA2 -0.248 3.713 3.960 0.002 0.000 0.218 18 G HA3 -0.248 3.713 3.960 0.002 0.000 0.218 18 G C 1.240 176.037 174.900 -0.172 0.000 1.146 18 G CA 0.924 45.952 45.100 -0.120 0.000 0.769 18 G HN 0.181 nan 8.290 nan 0.000 0.547 19 D N -0.034 120.270 120.400 -0.161 0.000 2.084 19 D HA -0.096 4.545 4.640 0.002 0.000 0.194 19 D C 2.607 178.597 176.300 -0.517 0.000 0.990 19 D CA 0.837 54.678 54.000 -0.265 0.000 0.826 19 D CB -0.721 40.002 40.800 -0.129 0.000 0.971 19 D HN 0.113 nan 8.370 nan 0.000 0.453 20 V N 0.738 120.340 119.914 -0.520 0.000 2.515 20 V HA -0.192 3.929 4.120 0.002 0.000 0.250 20 V C 2.182 177.987 176.094 -0.483 0.000 1.058 20 V CA 1.963 63.894 62.300 -0.616 0.000 1.064 20 V CB -0.450 30.951 31.823 -0.703 0.000 0.675 20 V HN 0.195 nan 8.190 nan 0.000 0.461 21 A N -0.548 122.030 122.820 -0.403 0.000 1.902 21 A HA -0.221 4.100 4.320 0.002 0.000 0.217 21 A C 1.961 179.396 177.584 -0.249 0.000 1.181 21 A CA 1.971 53.833 52.037 -0.292 0.000 0.623 21 A CB -0.639 18.224 19.000 -0.228 0.000 0.818 21 A HN 0.593 nan 8.150 nan 0.000 0.443 22 D N -0.316 119.931 120.400 -0.254 0.000 2.097 22 D HA -0.090 4.551 4.640 0.002 0.000 0.197 22 D C 2.114 178.270 176.300 -0.240 0.000 0.984 22 D CA 1.427 55.299 54.000 -0.213 0.000 0.826 22 D CB -0.446 40.241 40.800 -0.188 0.000 0.973 22 D HN 0.202 nan 8.370 nan 0.000 0.460 23 V N 0.611 120.326 119.914 -0.332 0.000 2.295 23 V HA -0.216 3.905 4.120 0.002 0.000 0.246 23 V C 2.592 178.485 176.094 -0.336 0.000 1.049 23 V CA 1.857 63.937 62.300 -0.365 0.000 1.024 23 V CB -0.611 30.911 31.823 -0.502 0.000 0.648 23 V HN 0.192 nan 8.190 nan 0.000 0.447 24 S N -0.395 115.124 115.700 -0.302 0.000 2.359 24 S HA -0.285 4.186 4.470 0.002 0.000 0.224 24 S C 2.245 176.733 174.600 -0.187 0.000 1.035 24 S CA 2.086 60.146 58.200 -0.233 0.000 1.018 24 S CB -0.368 62.708 63.200 -0.207 0.000 0.876 24 S HN 0.533 nan 8.310 nan 0.000 0.448 25 R N 0.354 120.750 120.500 -0.173 0.000 2.091 25 R HA -0.072 4.269 4.340 0.002 0.000 0.238 25 R C 2.404 178.626 176.300 -0.130 0.000 1.136 25 R CA 1.464 57.484 56.100 -0.133 0.000 0.959 25 R CB -0.687 29.540 30.300 -0.122 0.000 0.856 25 R HN 0.486 nan 8.270 nan 0.000 0.437 26 A N 0.880 123.607 122.820 -0.155 0.000 1.898 26 A HA -0.108 4.213 4.320 0.002 0.000 0.216 26 A C 2.187 179.683 177.584 -0.146 0.000 1.181 26 A CA 1.049 53.003 52.037 -0.139 0.000 0.620 26 A CB -0.438 18.473 19.000 -0.149 0.000 0.819 26 A HN 0.326 nan 8.150 nan 0.000 0.442 27 L N -1.089 120.014 121.223 -0.201 0.000 2.005 27 L HA -0.174 4.167 4.340 0.002 0.000 0.207 27 L C 2.797 179.597 176.870 -0.117 0.000 1.072 27 L CA 1.810 56.535 54.840 -0.192 0.000 0.744 27 L CB -0.476 41.423 42.059 -0.268 0.000 0.895 27 L HN 0.483 nan 8.230 nan 0.000 0.433 28 R N 0.683 121.118 120.500 -0.108 0.000 2.096 28 R HA -0.199 4.142 4.340 0.002 0.000 0.240 28 R C 2.251 178.515 176.300 -0.059 0.000 1.139 28 R CA 1.590 57.646 56.100 -0.073 0.000 0.952 28 R CB -0.345 29.912 30.300 -0.071 0.000 0.854 28 R HN 0.318 nan 8.270 nan 0.000 0.436 29 L N 0.526 121.710 121.223 -0.065 0.000 2.353 29 L HA -0.085 4.256 4.340 0.002 0.000 0.220 29 L C 1.820 178.666 176.870 -0.041 0.000 1.133 29 L CA 1.583 56.393 54.840 -0.050 0.000 0.798 29 L CB -0.380 41.648 42.059 -0.052 0.000 0.922 29 L HN 0.446 nan 8.230 nan 0.000 0.445 30 T N -4.214 110.313 114.554 -0.045 0.000 3.186 30 T HA 0.376 4.727 4.350 0.002 0.000 0.257 30 T C 1.255 175.941 174.700 -0.023 0.000 1.029 30 T CA 0.302 62.383 62.100 -0.031 0.000 0.916 30 T CB 0.722 69.572 68.868 -0.029 0.000 1.041 30 T HN 0.421 nan 8.240 nan 0.000 0.562 31 G N 1.678 110.463 108.800 -0.025 0.000 2.175 31 G HA2 -0.212 3.749 3.960 0.002 0.000 0.244 31 G HA3 -0.212 3.749 3.960 0.002 0.000 0.244 31 G C 0.190 175.082 174.900 -0.013 0.000 0.982 31 G CA -0.548 44.543 45.100 -0.015 0.000 0.641 31 G HN 0.578 nan 8.290 nan 0.000 0.527 32 R N 0.409 120.896 120.500 -0.023 0.000 2.539 32 R HA 0.457 4.798 4.340 0.002 0.000 0.275 32 R C 0.521 176.812 176.300 -0.016 0.000 1.077 32 R CA -0.350 55.740 56.100 -0.017 0.000 1.097 32 R CB 0.510 30.791 30.300 -0.032 0.000 1.018 32 R HN 0.338 nan 8.270 nan 0.000 0.483 33 R N 1.139 121.641 120.500 0.003 0.000 2.229 33 R HA 0.291 4.632 4.340 0.002 0.000 0.328 33 R C -0.472 175.841 176.300 0.021 0.000 1.009 33 R CA -0.607 55.501 56.100 0.013 0.000 0.864 33 R CB 1.424 31.743 30.300 0.031 0.000 1.085 33 R HN 0.222 nan 8.270 nan 0.000 0.453 34 V N 5.572 125.494 119.914 0.012 0.000 2.406 34 V HA 0.225 4.346 4.120 0.002 0.000 0.272 34 V C 0.246 176.380 176.094 0.067 0.000 1.043 34 V CA -0.184 62.124 62.300 0.013 0.000 0.915 34 V CB 1.312 33.119 31.823 -0.026 0.000 0.988 34 V HN 0.630 nan 8.190 nan 0.000 0.466 35 M N 6.132 125.788 119.600 0.094 0.000 2.268 35 M HA 0.509 4.990 4.480 0.002 0.000 0.344 35 M C -0.812 175.584 176.300 0.159 0.000 1.106 35 M CA -0.786 54.633 55.300 0.198 0.000 1.010 35 M CB 1.366 34.064 32.600 0.164 0.000 1.649 35 M HN 0.474 nan 8.290 nan 0.000 0.443 36 L N 4.249 125.604 121.223 0.221 0.000 2.333 36 L HA 0.656 4.997 4.340 0.002 0.000 0.280 36 L C -1.155 175.812 176.870 0.162 0.000 1.004 36 L CA -0.407 54.520 54.840 0.146 0.000 0.820 36 L CB 1.632 43.752 42.059 0.101 0.000 1.247 36 L HN 0.465 nan 8.230 nan 0.000 0.416 37 V N 6.529 126.486 119.914 0.071 0.000 2.289 37 V HA 0.414 4.535 4.120 0.002 0.000 0.272 37 V C -2.288 173.785 176.094 -0.035 0.000 1.026 37 V CA -1.369 60.932 62.300 0.003 0.000 0.807 37 V CB 1.021 32.835 31.823 -0.016 0.000 1.044 37 V HN 0.702 nan 8.190 nan 0.000 0.443 38 P HA 0.338 nan 4.420 nan 0.000 0.276 38 P C -0.023 177.277 177.300 -0.000 0.000 1.243 38 P CA 0.327 63.404 63.100 -0.038 0.000 0.768 38 P CB 0.819 32.486 31.700 -0.054 0.000 0.856 39 T N -0.219 114.361 114.554 0.043 0.000 2.865 39 T HA 0.520 4.871 4.350 0.002 0.000 0.294 39 T C 0.344 175.077 174.700 0.054 0.000 1.119 39 T CA -0.860 61.266 62.100 0.043 0.000 1.007 39 T CB 1.110 69.902 68.868 -0.127 0.000 1.225 39 T HN 0.129 nan 8.240 nan 0.000 0.515 40 M N 1.688 121.330 119.600 0.068 0.000 2.637 40 M HA 0.336 4.817 4.480 0.002 0.000 0.286 40 M C 1.277 177.640 176.300 0.105 0.000 1.246 40 M CA 0.074 55.405 55.300 0.051 0.000 0.978 40 M CB -0.473 32.099 32.600 -0.045 0.000 1.417 40 M HN 1.222 nan 8.290 nan 0.000 0.487 41 G N 1.475 110.258 108.800 -0.028 0.000 2.601 41 G HA2 -0.174 3.787 3.960 0.002 0.000 0.252 41 G HA3 -0.174 3.787 3.960 0.002 0.000 0.252 41 G C 0.267 175.152 174.900 -0.026 0.000 1.294 41 G CA 0.028 45.091 45.100 -0.061 0.000 0.912 41 G HN 1.124 nan 8.290 nan 0.000 0.574 42 A N -2.056 120.776 122.820 0.020 0.000 2.466 42 A HA -0.041 4.280 4.320 0.002 0.000 0.295 42 A C 0.772 178.381 177.584 0.041 0.000 1.465 42 A CA 1.766 53.831 52.037 0.047 0.000 0.744 42 A CB -1.931 17.113 19.000 0.074 0.000 1.098 42 A HN 1.793 nan 8.150 nan 0.000 0.402 43 L N 0.908 122.084 121.223 -0.078 0.000 2.456 43 L HA 0.563 4.904 4.340 0.002 0.000 0.272 43 L C 0.903 177.839 176.870 0.111 0.000 1.189 43 L CA 0.194 54.958 54.840 -0.126 0.000 0.846 43 L CB 0.378 42.332 42.059 -0.175 0.000 1.111 43 L HN 0.868 nan 8.230 nan 0.000 0.475 44 H N -1.043 118.256 119.070 0.382 0.000 2.960 44 H HA 0.346 4.903 4.556 0.002 0.000 0.303 44 H C 0.045 175.449 175.328 0.126 0.000 1.412 44 H CA -0.915 55.233 56.048 0.166 0.000 1.227 44 H CB 0.508 30.327 29.762 0.095 0.000 1.912 44 H HN 0.318 nan 8.280 nan 0.000 0.583 45 E N 0.220 120.600 120.200 0.300 0.000 2.265 45 E HA -0.083 4.268 4.350 0.002 0.000 0.196 45 E C 2.014 178.719 176.600 0.174 0.000 0.996 45 E CA 1.120 57.623 56.400 0.172 0.000 0.832 45 E CB -0.505 29.259 29.700 0.107 0.000 0.756 45 E HN 0.845 nan 8.360 nan 0.000 0.491 46 G N 0.476 109.478 108.800 0.337 0.000 2.421 46 G HA2 -0.274 3.687 3.960 0.002 0.000 0.216 46 G HA3 -0.274 3.687 3.960 0.002 0.000 0.216 46 G C 1.243 176.134 174.900 -0.016 0.000 1.171 46 G CA 1.067 46.265 45.100 0.162 0.000 0.775 46 G HN 0.370 nan 8.290 nan 0.000 0.543 47 H N 0.116 119.130 119.070 -0.094 0.000 2.387 47 H HA 0.088 4.645 4.556 0.002 0.000 0.299 47 H C 2.574 177.868 175.328 -0.056 0.000 1.090 47 H CA 1.044 57.020 56.048 -0.120 0.000 1.332 47 H CB -0.081 29.543 29.762 -0.230 0.000 1.386 47 H HN 0.227 nan 8.280 nan 0.000 0.516 48 L N -0.015 121.259 121.223 0.085 0.000 2.201 48 L HA -0.081 4.260 4.340 0.002 0.000 0.212 48 L C 2.686 179.568 176.870 0.020 0.000 1.105 48 L CA 0.557 55.422 54.840 0.043 0.000 0.775 48 L CB -0.476 41.608 42.059 0.041 0.000 0.913 48 L HN 0.358 nan 8.230 nan 0.000 0.440 49 A N 0.343 123.184 122.820 0.035 0.000 1.933 49 A HA -0.172 4.149 4.320 0.002 0.000 0.218 49 A C 2.160 179.748 177.584 0.007 0.000 1.175 49 A CA 1.432 53.486 52.037 0.027 0.000 0.628 49 A CB -0.441 18.589 19.000 0.049 0.000 0.814 49 A HN 0.269 nan 8.150 nan 0.000 0.444 50 L N -0.671 120.562 121.223 0.016 0.000 2.056 50 L HA -0.117 4.224 4.340 0.002 0.000 0.207 50 L C 2.571 179.327 176.870 -0.190 0.000 1.078 50 L CA 1.305 56.133 54.840 -0.020 0.000 0.749 50 L CB -0.719 41.371 42.059 0.052 0.000 0.901 50 L HN 0.195 nan 8.230 nan 0.000 0.433 51 V N -0.325 119.518 119.914 -0.118 0.000 2.287 51 V HA -0.340 3.781 4.120 0.002 0.000 0.248 51 V C 2.661 178.648 176.094 -0.179 0.000 1.053 51 V CA 1.923 64.133 62.300 -0.149 0.000 1.027 51 V CB -0.596 31.187 31.823 -0.067 0.000 0.646 51 V HN 0.426 nan 8.190 nan 0.000 0.447 52 R N 0.064 120.495 120.500 -0.114 0.000 2.075 52 R HA -0.082 4.259 4.340 0.002 0.000 0.232 52 R C 2.449 178.671 176.300 -0.130 0.000 1.126 52 R CA 1.370 57.415 56.100 -0.093 0.000 0.963 52 R CB -0.643 29.633 30.300 -0.041 0.000 0.858 52 R HN 0.536 nan 8.270 nan 0.000 0.435 53 A N 1.539 124.262 122.820 -0.162 0.000 1.908 53 A HA -0.156 4.165 4.320 0.002 0.000 0.218 53 A C 2.411 179.769 177.584 -0.378 0.000 1.181 53 A CA 1.804 53.748 52.037 -0.154 0.000 0.627 53 A CB -0.707 18.278 19.000 -0.025 0.000 0.818 53 A HN 0.402 nan 8.150 nan 0.000 0.445 54 A N -0.605 121.703 122.820 -0.853 0.000 1.902 54 A HA -0.150 4.171 4.320 0.002 0.000 0.217 54 A C 2.149 179.545 177.584 -0.314 0.000 1.181 54 A CA 1.740 53.207 52.037 -0.949 0.000 0.623 54 A CB -0.408 18.030 19.000 -0.937 0.000 0.818 54 A HN 0.454 nan 8.150 nan 0.000 0.443 55 K N -0.346 119.921 120.400 -0.221 0.000 2.097 55 K HA -0.174 4.147 4.320 0.002 0.000 0.206 55 K C 2.120 178.689 176.600 -0.051 0.000 1.049 55 K CA 1.634 57.862 56.287 -0.098 0.000 0.933 55 K CB -0.155 32.302 32.500 -0.073 0.000 0.717 55 K HN 0.712 nan 8.250 nan 0.000 0.442 56 R N 0.310 120.781 120.500 -0.049 0.000 2.307 56 R HA 0.042 4.383 4.340 0.002 0.000 0.199 56 R C 0.336 176.648 176.300 0.020 0.000 1.000 56 R CA 0.135 56.230 56.100 -0.007 0.000 1.023 56 R CB -0.302 29.999 30.300 0.002 0.000 0.908 56 R HN -0.224 nan 8.270 nan 0.000 0.473 57 V N 3.780 123.712 119.914 0.030 0.000 2.485 57 V HA 0.106 4.227 4.120 0.002 0.000 0.287 57 V C -2.014 174.106 176.094 0.043 0.000 1.022 57 V CA -1.472 60.867 62.300 0.065 0.000 1.067 57 V CB 0.485 32.380 31.823 0.120 0.000 0.967 57 V HN 0.186 nan 8.190 nan 0.000 0.479 58 P HA 0.183 nan 4.420 nan 0.000 0.264 58 P C 0.971 178.289 177.300 0.030 0.000 1.193 58 P CA 1.232 64.350 63.100 0.030 0.000 0.763 58 P CB 0.553 32.270 31.700 0.028 0.000 0.810 59 G N 1.967 110.783 108.800 0.026 0.000 2.155 59 G HA2 -0.256 3.705 3.960 0.002 0.000 0.257 59 G HA3 -0.256 3.705 3.960 0.002 0.000 0.257 59 G C 0.314 175.231 174.900 0.027 0.000 0.983 59 G CA 0.305 45.420 45.100 0.025 0.000 0.676 59 G HN 0.787 nan 8.290 nan 0.000 0.528 60 S N -1.122 114.597 115.700 0.030 0.000 2.562 60 S HA 0.578 5.049 4.470 0.002 0.000 0.281 60 S C 0.288 174.906 174.600 0.030 0.000 1.333 60 S CA 0.011 58.230 58.200 0.032 0.000 1.052 60 S CB 2.477 65.692 63.200 0.025 0.000 0.884 60 S HN 1.588 nan 8.310 nan 0.000 0.506 61 V N 3.741 123.671 119.914 0.026 0.000 2.459 61 V HA 0.586 4.707 4.120 0.002 0.000 0.295 61 V C -0.705 175.408 176.094 0.033 0.000 1.029 61 V CA -0.732 61.590 62.300 0.037 0.000 0.874 61 V CB 1.667 33.498 31.823 0.013 0.000 0.985 61 V HN 0.890 nan 8.190 nan 0.000 0.438 62 V N 7.255 127.194 119.914 0.041 0.000 2.370 62 V HA 0.451 4.572 4.120 0.002 0.000 0.279 62 V C -0.138 175.988 176.094 0.054 0.000 1.029 62 V CA -0.476 61.837 62.300 0.021 0.000 0.870 62 V CB 1.546 33.357 31.823 -0.021 0.000 0.984 62 V HN 0.658 nan 8.190 nan 0.000 0.451 63 V N 5.950 125.898 119.914 0.057 0.000 2.357 63 V HA 0.389 4.510 4.120 0.002 0.000 0.284 63 V C -0.084 176.061 176.094 0.086 0.000 1.018 63 V CA -0.556 61.797 62.300 0.089 0.000 0.841 63 V CB 1.741 33.611 31.823 0.079 0.000 0.991 63 V HN 0.612 nan 8.190 nan 0.000 0.437 64 V N 4.878 124.847 119.914 0.092 0.000 2.350 64 V HA 0.414 4.535 4.120 0.002 0.000 0.276 64 V C 0.500 176.662 176.094 0.114 0.000 1.028 64 V CA -0.331 62.009 62.300 0.067 0.000 0.860 64 V CB 1.811 33.649 31.823 0.024 0.000 0.990 64 V HN 0.993 nan 8.190 nan 0.000 0.453 65 S N 6.136 121.908 115.700 0.121 0.000 2.554 65 S HA 0.767 5.238 4.470 0.002 0.000 0.278 65 S C -0.661 173.968 174.600 0.048 0.000 1.242 65 S CA -0.600 57.675 58.200 0.124 0.000 1.051 65 S CB 1.127 64.441 63.200 0.190 0.000 0.986 65 S HN 0.505 nan 8.310 nan 0.000 0.502 66 I N 3.268 123.843 120.570 0.009 0.000 2.439 66 I HA 0.553 4.724 4.170 0.002 0.000 0.285 66 I C -1.334 174.843 176.117 0.100 0.000 1.021 66 I CA -0.489 60.826 61.300 0.026 0.000 1.091 66 I CB 1.480 39.479 38.000 -0.001 0.000 1.242 66 I HN 0.723 nan 8.210 nan 0.000 0.439 67 F N 6.890 126.797 119.950 -0.072 0.000 2.881 67 F HA 0.330 4.858 4.527 0.002 0.000 0.348 67 F C -1.245 174.550 175.800 -0.009 0.000 1.240 67 F CA -0.706 57.254 58.000 -0.067 0.000 1.130 67 F CB 1.158 40.094 39.000 -0.107 0.000 1.417 67 F HN 0.012 nan 8.300 nan 0.000 0.585 68 V N 5.375 125.020 119.914 -0.448 0.000 2.326 68 V HA 0.100 4.221 4.120 0.002 0.000 0.249 68 V C 0.277 175.930 176.094 -0.735 0.000 1.114 68 V CA -0.371 61.660 62.300 -0.449 0.000 1.028 68 V CB 0.000 31.639 31.823 -0.308 0.000 1.170 68 V HN 0.647 nan 8.190 nan 0.000 0.494 69 N N 7.914 126.278 118.700 -0.559 0.000 2.406 69 N HA 0.170 4.911 4.740 0.002 0.000 0.265 69 N C -1.391 174.076 175.510 -0.071 0.000 1.203 69 N CA -1.750 50.992 53.050 -0.513 0.000 0.945 69 N CB 1.426 39.909 38.487 -0.008 0.000 1.165 69 N HN 0.195 nan 8.380 nan 0.000 0.485 70 P HA -0.154 nan 4.420 nan 0.000 0.219 70 P C 1.411 178.736 177.300 0.041 0.000 1.146 70 P CA 1.082 64.158 63.100 -0.041 0.000 0.808 70 P CB 0.111 31.743 31.700 -0.113 0.000 0.779 71 M N -0.024 119.546 119.600 -0.051 0.000 2.374 71 M HA -0.153 4.328 4.480 0.002 0.000 0.264 71 M C 1.761 178.051 176.300 -0.017 0.000 1.067 71 M CA 1.545 56.786 55.300 -0.099 0.000 1.103 71 M CB -0.287 32.224 32.600 -0.148 0.000 1.402 71 M HN -0.031 nan 8.290 nan 0.000 0.444 72 Q N -0.843 118.961 119.800 0.006 0.000 2.320 72 Q HA 0.091 4.432 4.340 0.002 0.000 0.201 72 Q C -0.713 175.198 176.000 -0.149 0.000 0.910 72 Q CA -0.112 55.610 55.803 -0.136 0.000 0.946 72 Q CB -0.043 28.516 28.738 -0.298 0.000 1.062 72 Q HN 0.307 nan 8.270 nan 0.000 0.503 73 F N 1.215 121.148 119.950 -0.028 0.000 2.420 73 F HA 0.544 5.072 4.527 0.002 0.000 0.342 73 F C 0.943 176.728 175.800 -0.025 0.000 1.113 73 F CA -0.689 57.299 58.000 -0.021 0.000 1.059 73 F CB 1.461 40.430 39.000 -0.052 0.000 1.128 73 F HN 0.000 nan 8.300 nan 0.000 0.475 74 G N 1.658 110.534 108.800 0.127 0.000 2.415 74 G HA2 0.500 4.461 3.960 0.002 0.000 0.269 74 G HA3 0.500 4.461 3.960 0.002 0.000 0.269 74 G C -0.252 174.703 174.900 0.092 0.000 1.209 74 G CA -0.550 44.596 45.100 0.076 0.000 0.835 74 G HN 0.949 nan 8.290 nan 0.000 0.534 75 A N 0.482 123.334 122.820 0.053 0.000 2.521 75 A HA 0.526 4.847 4.320 0.002 0.000 0.237 75 A C 1.509 179.111 177.584 0.031 0.000 1.087 75 A CA 1.198 53.255 52.037 0.034 0.000 0.777 75 A CB -0.101 18.908 19.000 0.014 0.000 1.035 75 A HN 2.567 nan 8.150 nan 0.000 0.510 76 G N -1.292 107.519 108.800 0.018 0.000 2.145 76 G HA2 0.342 4.303 3.960 0.002 0.000 0.145 76 G HA3 0.342 4.303 3.960 0.002 0.000 0.145 76 G C 1.406 176.312 174.900 0.010 0.000 1.017 76 G CA 0.686 45.793 45.100 0.012 0.000 0.682 76 G HN 2.764 nan 8.290 nan 0.000 0.504 77 G N -0.609 108.193 108.800 0.003 0.000 2.199 77 G HA2 -0.296 3.665 3.960 0.002 0.000 0.254 77 G HA3 -0.296 3.665 3.960 0.002 0.000 0.254 77 G C 0.868 175.766 174.900 -0.004 0.000 0.982 77 G CA 0.993 46.084 45.100 -0.015 0.000 0.632 77 G HN 0.685 nan 8.290 nan 0.000 0.529 78 D N -0.178 120.257 120.400 0.058 0.000 2.133 78 D HA -0.079 4.562 4.640 0.002 0.000 0.195 78 D C 2.401 178.729 176.300 0.046 0.000 0.997 78 D CA 1.496 55.595 54.000 0.164 0.000 0.840 78 D CB -0.138 40.869 40.800 0.345 0.000 0.947 78 D HN 0.465 nan 8.370 nan 0.000 0.452 79 L N 0.635 121.729 121.223 -0.215 0.000 2.027 79 L HA -0.115 4.226 4.340 0.002 0.000 0.206 79 L C 1.367 178.019 176.870 -0.363 0.000 1.074 79 L CA 1.841 56.237 54.840 -0.739 0.000 0.745 79 L CB -0.515 41.175 42.059 -0.615 0.000 0.898 79 L HN -0.106 nan 8.230 nan 0.000 0.433 80 D N -0.039 120.252 120.400 -0.182 0.000 2.178 80 D HA -0.106 4.535 4.640 0.002 0.000 0.201 80 D C 2.078 178.343 176.300 -0.058 0.000 0.980 80 D CA 1.410 55.348 54.000 -0.103 0.000 0.842 80 D CB -0.049 40.708 40.800 -0.071 0.000 0.948 80 D HN 0.517 nan 8.370 nan 0.000 0.472 81 A N -0.248 122.546 122.820 -0.044 0.000 2.167 81 A HA -0.105 4.216 4.320 0.002 0.000 0.214 81 A C 0.756 178.356 177.584 0.027 0.000 1.151 81 A CA -0.052 51.965 52.037 -0.033 0.000 0.735 81 A CB -0.570 18.387 19.000 -0.071 0.000 0.802 81 A HN 0.193 nan 8.150 nan 0.000 0.467 82 Y N 2.183 122.461 120.300 -0.037 0.000 2.610 82 Y HA 0.241 4.792 4.550 0.002 0.000 0.332 82 Y C -1.942 174.012 175.900 0.089 0.000 1.201 82 Y CA -2.069 56.069 58.100 0.065 0.000 1.465 82 Y CB 0.505 38.963 38.460 -0.003 0.000 1.283 82 Y HN 0.169 nan 8.280 nan 0.000 0.563 83 P HA 0.209 nan 4.420 nan 0.000 0.276 83 P C -1.410 175.903 177.300 0.021 0.000 1.230 83 P CA -0.109 62.938 63.100 -0.087 0.000 0.776 83 P CB 0.826 32.434 31.700 -0.153 0.000 0.888 84 R N 1.232 121.760 120.500 0.045 0.000 2.502 84 R HA 0.511 4.852 4.340 0.002 0.000 0.300 84 R C -0.284 176.035 176.300 0.032 0.000 0.984 84 R CA -0.467 55.670 56.100 0.062 0.000 0.882 84 R CB 1.602 31.938 30.300 0.060 0.000 1.180 84 R HN 0.460 nan 8.270 nan 0.000 0.444 85 T N -0.651 113.919 114.554 0.027 0.000 3.658 85 T HA 0.244 4.595 4.350 0.002 0.000 0.245 85 T C -2.323 172.382 174.700 0.009 0.000 1.292 85 T CA -1.594 60.514 62.100 0.013 0.000 1.598 85 T CB 1.081 69.953 68.868 0.007 0.000 0.861 85 T HN 0.167 nan 8.240 nan 0.000 0.663 86 P HA -0.095 nan 4.420 nan 0.000 0.215 86 P C 1.287 178.587 177.300 -0.001 0.000 1.153 86 P CA 1.095 64.198 63.100 0.006 0.000 0.853 86 P CB 0.177 31.882 31.700 0.009 0.000 0.788 87 D N -0.575 119.825 120.400 -0.000 0.000 2.117 87 D HA -0.140 4.501 4.640 0.002 0.000 0.198 87 D C 1.350 177.647 176.300 -0.004 0.000 0.982 87 D CA 1.141 55.139 54.000 -0.003 0.000 0.828 87 D CB -0.529 40.270 40.800 -0.002 0.000 0.967 87 D HN 0.179 nan 8.370 nan 0.000 0.464 88 D N 1.050 121.448 120.400 -0.002 0.000 2.144 88 D HA -0.117 4.524 4.640 0.002 0.000 0.199 88 D C 1.578 177.874 176.300 -0.006 0.000 0.984 88 D CA 0.789 54.788 54.000 -0.002 0.000 0.834 88 D CB -0.254 40.548 40.800 0.002 0.000 0.955 88 D HN 0.159 nan 8.370 nan 0.000 0.465 89 D N 0.374 120.767 120.400 -0.011 0.000 2.084 89 D HA -0.087 4.554 4.640 0.002 0.000 0.194 89 D C 2.381 178.669 176.300 -0.021 0.000 0.990 89 D CA 0.495 54.480 54.000 -0.025 0.000 0.826 89 D CB -0.417 40.362 40.800 -0.034 0.000 0.971 89 D HN 0.225 nan 8.370 nan 0.000 0.453 90 L N 0.685 121.899 121.223 -0.016 0.000 2.083 90 L HA -0.124 4.217 4.340 0.002 0.000 0.209 90 L C 2.541 179.403 176.870 -0.014 0.000 1.083 90 L CA 1.018 55.849 54.840 -0.015 0.000 0.752 90 L CB -0.473 41.577 42.059 -0.015 0.000 0.899 90 L HN -0.031 nan 8.230 nan 0.000 0.433 91 A N -0.222 122.591 122.820 -0.011 0.000 1.883 91 A HA -0.243 4.078 4.320 0.002 0.000 0.217 91 A C 2.276 179.856 177.584 -0.008 0.000 1.186 91 A CA 1.568 53.599 52.037 -0.009 0.000 0.624 91 A CB -0.460 18.536 19.000 -0.007 0.000 0.822 91 A HN 0.488 nan 8.150 nan 0.000 0.444 92 Q N -0.396 119.401 119.800 -0.006 0.000 2.084 92 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 92 Q C 2.164 178.160 176.000 -0.007 0.000 0.978 92 Q CA 1.385 57.186 55.803 -0.004 0.000 0.844 92 Q CB -0.385 28.352 28.738 -0.002 0.000 0.898 92 Q HN 0.701 nan 8.270 nan 0.000 0.426 93 L N 0.214 121.430 121.223 -0.011 0.000 2.056 93 L HA -0.161 4.180 4.340 0.002 0.000 0.207 93 L C 2.624 179.490 176.870 -0.007 0.000 1.078 93 L CA 1.048 55.882 54.840 -0.009 0.000 0.749 93 L CB -0.446 41.608 42.059 -0.008 0.000 0.901 93 L HN 0.186 nan 8.230 nan 0.000 0.433 94 R N 0.169 120.663 120.500 -0.009 0.000 2.083 94 R HA -0.168 4.173 4.340 0.002 0.000 0.237 94 R C 2.411 178.706 176.300 -0.009 0.000 1.137 94 R CA 1.505 57.599 56.100 -0.011 0.000 0.951 94 R CB -0.516 29.775 30.300 -0.016 0.000 0.851 94 R HN 0.358 nan 8.270 nan 0.000 0.434 95 A N 1.198 124.013 122.820 -0.007 0.000 1.972 95 A HA -0.140 4.181 4.320 0.002 0.000 0.219 95 A C 1.688 179.269 177.584 -0.004 0.000 1.169 95 A CA 1.239 53.273 52.037 -0.005 0.000 0.635 95 A CB -0.129 18.869 19.000 -0.003 0.000 0.810 95 A HN 0.187 nan 8.150 nan 0.000 0.446 96 E N -1.215 118.982 120.200 -0.005 0.000 2.481 96 E HA 0.133 4.484 4.350 0.002 0.000 0.195 96 E C 1.213 177.809 176.600 -0.007 0.000 1.047 96 E CA 0.682 57.078 56.400 -0.007 0.000 0.867 96 E CB -0.217 29.477 29.700 -0.010 0.000 0.858 96 E HN 0.809 nan 8.360 nan 0.000 0.513 97 G N 1.211 110.008 108.800 -0.004 0.000 2.137 97 G HA2 -0.270 3.691 3.960 0.002 0.000 0.237 97 G HA3 -0.270 3.691 3.960 0.002 0.000 0.237 97 G C 0.375 175.281 174.900 0.011 0.000 1.002 97 G CA 0.327 45.428 45.100 0.001 0.000 0.702 97 G HN 0.172 nan 8.290 nan 0.000 0.515 98 V N 0.112 120.032 119.914 0.010 0.000 2.614 98 V HA 0.281 4.402 4.120 0.002 0.000 0.291 98 V C 1.373 177.498 176.094 0.050 0.000 1.049 98 V CA 0.818 63.133 62.300 0.026 0.000 1.038 98 V CB 1.500 33.333 31.823 0.016 0.000 0.980 98 V HN 0.500 nan 8.190 nan 0.000 0.481 99 E N 3.543 123.802 120.200 0.098 0.000 2.415 99 E HA 0.313 4.664 4.350 0.002 0.000 0.197 99 E C -0.250 176.477 176.600 0.212 0.000 1.007 99 E CA 0.347 56.839 56.400 0.152 0.000 0.890 99 E CB 0.583 30.444 29.700 0.268 0.000 0.891 99 E HN 0.587 nan 8.360 nan 0.000 0.496 100 I N 0.875 121.559 120.570 0.190 0.000 2.512 100 I HA 0.386 4.557 4.170 0.002 0.000 0.287 100 I C -1.022 175.191 176.117 0.160 0.000 1.069 100 I CA -0.913 60.520 61.300 0.223 0.000 1.056 100 I CB 2.049 40.220 38.000 0.286 0.000 1.229 100 I HN -0.133 nan 8.210 nan 0.000 0.429 101 A N 6.120 129.021 122.820 0.135 0.000 2.288 101 A HA 0.701 5.022 4.320 0.002 0.000 0.320 101 A C -1.223 176.511 177.584 0.250 0.000 1.217 101 A CA -0.324 51.793 52.037 0.133 0.000 0.840 101 A CB 0.801 19.833 19.000 0.053 0.000 1.179 101 A HN 0.534 nan 8.150 nan 0.000 0.504 102 F N 3.722 123.720 119.950 0.080 0.000 2.361 102 F HA 0.551 5.079 4.527 0.002 0.000 0.364 102 F C 0.413 176.248 175.800 0.059 0.000 1.117 102 F CA -0.820 57.235 58.000 0.091 0.000 1.071 102 F CB 1.636 40.678 39.000 0.070 0.000 1.188 102 F HN 0.444 nan 8.300 nan 0.000 0.464 103 T N 5.412 119.849 114.554 -0.194 0.000 3.401 103 T HA 0.431 4.782 4.350 0.002 0.000 0.341 103 T C -2.930 171.579 174.700 -0.319 0.000 1.674 103 T CA -1.858 60.103 62.100 -0.230 0.000 1.600 103 T CB 0.296 69.137 68.868 -0.045 0.000 0.974 103 T HN 0.345 nan 8.240 nan 0.000 0.672 104 P HA 0.220 nan 4.420 nan 0.000 0.272 104 P C 0.523 177.679 177.300 -0.241 0.000 1.223 104 P CA 0.030 62.806 63.100 -0.541 0.000 0.784 104 P CB 0.753 31.885 31.700 -0.947 0.000 0.923 105 T N -2.098 112.389 114.554 -0.111 0.000 2.847 105 T HA 0.168 4.519 4.350 0.002 0.000 0.279 105 T C 1.400 176.151 174.700 0.085 0.000 0.984 105 T CA -0.228 61.896 62.100 0.039 0.000 0.988 105 T CB -0.264 68.629 68.868 0.042 0.000 1.040 105 T HN 0.281 nan 8.240 nan 0.000 0.528 106 T N 1.195 115.912 114.554 0.271 0.000 2.746 106 T HA -0.048 4.303 4.350 0.002 0.000 0.267 106 T C 2.334 177.173 174.700 0.232 0.000 1.039 106 T CA 1.483 63.809 62.100 0.376 0.000 1.142 106 T CB -0.814 68.238 68.868 0.306 0.000 0.866 106 T HN 0.795 nan 8.240 nan 0.000 0.444 107 A N 1.177 124.078 122.820 0.134 0.000 1.930 107 A HA 0.235 4.556 4.320 0.002 0.000 0.217 107 A C 2.581 180.191 177.584 0.043 0.000 1.175 107 A CA 1.655 53.749 52.037 0.095 0.000 0.627 107 A CB -0.903 18.137 19.000 0.066 0.000 0.815 107 A HN 0.498 nan 8.150 nan 0.000 0.443 108 A N -1.194 121.624 122.820 -0.003 0.000 1.968 108 A HA -0.009 4.312 4.320 0.002 0.000 0.217 108 A C 2.095 179.601 177.584 -0.129 0.000 1.169 108 A CA 1.686 53.694 52.037 -0.047 0.000 0.638 108 A CB -0.349 18.625 19.000 -0.042 0.000 0.812 108 A HN 0.420 nan 8.150 nan 0.000 0.446 109 M N -2.142 117.313 119.600 -0.242 0.000 2.394 109 M HA 0.113 4.594 4.480 0.002 0.000 0.266 109 M C 0.027 175.949 176.300 -0.630 0.000 1.098 109 M CA 1.058 56.047 55.300 -0.517 0.000 1.149 109 M CB -0.674 31.422 32.600 -0.839 0.000 1.369 109 M HN 0.491 nan 8.290 nan 0.000 0.450 110 Y N 0.219 120.548 120.300 0.047 0.000 2.516 110 Y HA 0.251 4.802 4.550 0.002 0.000 0.341 110 Y C -1.431 174.495 175.900 0.045 0.000 0.912 110 Y CA -1.533 56.604 58.100 0.062 0.000 1.167 110 Y CB -0.025 38.493 38.460 0.096 0.000 1.195 110 Y HN 0.130 nan 8.280 nan 0.000 0.610 111 P HA -0.106 nan 4.420 nan 0.000 0.223 111 P C 0.222 177.572 177.300 0.084 0.000 1.151 111 P CA 1.442 64.589 63.100 0.078 0.000 0.787 111 P CB 0.559 32.280 31.700 0.036 0.000 0.788 112 D N -0.544 119.917 120.400 0.102 0.000 2.501 112 D HA 0.226 4.867 4.640 0.002 0.000 0.226 112 D C 1.274 177.634 176.300 0.100 0.000 1.198 112 D CA 0.353 54.403 54.000 0.084 0.000 0.830 112 D CB 0.909 41.748 40.800 0.065 0.000 1.014 112 D HN 0.097 nan 8.370 nan 0.000 0.496 113 G N 1.487 110.369 108.800 0.136 0.000 2.552 113 G HA2 -0.294 3.667 3.960 0.002 0.000 0.265 113 G HA3 -0.294 3.667 3.960 0.002 0.000 0.265 113 G C -0.188 174.783 174.900 0.118 0.000 1.234 113 G CA -0.592 44.571 45.100 0.103 0.000 0.944 113 G HN 0.277 nan 8.290 nan 0.000 0.568 114 L N 1.541 122.792 121.223 0.045 0.000 2.268 114 L HA 0.520 4.861 4.340 0.002 0.000 0.289 114 L C 1.338 178.244 176.870 0.061 0.000 1.064 114 L CA -0.247 54.622 54.840 0.048 0.000 0.824 114 L CB 1.225 43.279 42.059 -0.008 0.000 1.202 114 L HN 0.781 nan 8.230 nan 0.000 0.433 115 R N 1.302 121.853 120.500 0.085 0.000 2.076 115 R HA 0.292 4.633 4.340 0.002 0.000 0.125 115 R C -0.004 176.331 176.300 0.059 0.000 1.907 115 R CA -0.266 55.871 56.100 0.062 0.000 1.623 115 R CB 0.443 30.778 30.300 0.058 0.000 1.357 115 R HN 0.441 nan 8.270 nan 0.000 0.476 116 T N 1.961 116.550 114.554 0.058 0.000 2.834 116 T HA 0.228 4.579 4.350 0.002 0.000 0.298 116 T C -0.119 174.628 174.700 0.078 0.000 0.966 116 T CA 0.034 62.165 62.100 0.050 0.000 1.141 116 T CB 1.044 69.929 68.868 0.029 0.000 0.905 116 T HN 0.571 nan 8.240 nan 0.000 0.535 117 T N -0.852 113.749 114.554 0.078 0.000 2.838 117 T HA 0.652 5.003 4.350 0.002 0.000 0.292 117 T C -0.488 174.282 174.700 0.117 0.000 1.113 117 T CA -0.889 61.273 62.100 0.104 0.000 1.008 117 T CB 1.017 69.941 68.868 0.093 0.000 1.259 117 T HN 0.251 nan 8.240 nan 0.000 0.520 118 V N 1.781 121.780 119.914 0.143 0.000 2.465 118 V HA 0.458 4.579 4.120 0.002 0.000 0.279 118 V C 0.086 176.253 176.094 0.122 0.000 1.045 118 V CA -0.528 61.883 62.300 0.184 0.000 0.938 118 V CB 1.079 33.031 31.823 0.215 0.000 0.986 118 V HN 0.982 nan 8.190 nan 0.000 0.467 119 Q N 6.741 126.614 119.800 0.121 0.000 2.390 119 Q HA 0.429 4.770 4.340 0.002 0.000 0.249 119 Q C -2.431 173.587 176.000 0.030 0.000 0.996 119 Q CA -1.251 54.595 55.803 0.071 0.000 0.899 119 Q CB 1.244 30.023 28.738 0.069 0.000 1.216 119 Q HN 0.556 nan 8.270 nan 0.000 0.465 120 P HA 0.220 nan 4.420 nan 0.000 0.273 120 P C -0.068 177.199 177.300 -0.055 0.000 1.250 120 P CA -0.385 62.683 63.100 -0.054 0.000 0.793 120 P CB 0.613 32.292 31.700 -0.034 0.000 1.011 121 G N 0.369 109.113 108.800 -0.094 0.000 2.553 121 G HA2 0.211 4.172 3.960 0.002 0.000 0.278 121 G HA3 0.211 4.172 3.960 0.002 0.000 0.278 121 G C -1.663 173.200 174.900 -0.063 0.000 1.349 121 G CA -0.812 44.243 45.100 -0.075 0.000 1.037 121 G HN 0.303 nan 8.290 nan 0.000 0.508 122 P HA -0.070 nan 4.420 nan 0.000 0.222 122 P C 1.956 179.223 177.300 -0.054 0.000 1.147 122 P CA 0.088 63.164 63.100 -0.040 0.000 0.790 122 P CB 0.104 31.782 31.700 -0.037 0.000 0.780 123 L N -0.011 121.156 121.223 -0.092 0.000 2.187 123 L HA -0.093 4.248 4.340 0.002 0.000 0.213 123 L C 2.047 178.839 176.870 -0.130 0.000 1.100 123 L CA 1.784 56.547 54.840 -0.128 0.000 0.765 123 L CB -1.399 40.547 42.059 -0.187 0.000 0.904 123 L HN -0.090 nan 8.230 nan 0.000 0.437 124 A N -0.863 121.901 122.820 -0.094 0.000 2.121 124 A HA 0.151 4.472 4.320 0.002 0.000 0.218 124 A C 2.222 179.913 177.584 0.179 0.000 1.154 124 A CA 1.093 53.160 52.037 0.050 0.000 0.679 124 A CB -0.786 18.277 19.000 0.105 0.000 0.795 124 A HN 0.527 nan 8.150 nan 0.000 0.458 125 A N -0.779 122.084 122.820 0.072 0.000 2.275 125 A HA 0.307 4.628 4.320 0.002 0.000 0.212 125 A C 0.651 178.261 177.584 0.043 0.000 1.201 125 A CA 0.057 52.132 52.037 0.064 0.000 0.843 125 A CB 0.043 19.060 19.000 0.029 0.000 0.873 125 A HN 0.566 nan 8.150 nan 0.000 0.492 126 E N -1.408 118.809 120.200 0.029 0.000 2.316 126 E HA 0.628 4.979 4.350 0.002 0.000 0.258 126 E C 0.190 176.765 176.600 -0.042 0.000 0.952 126 E CA -0.800 55.583 56.400 -0.027 0.000 0.818 126 E CB 1.228 30.890 29.700 -0.064 0.000 1.260 126 E HN 0.161 nan 8.360 nan 0.000 0.416 127 L N -0.099 121.005 121.223 -0.199 0.000 5.352 127 L HA -0.433 3.908 4.340 0.002 0.000 0.053 127 L C 1.715 178.536 176.870 -0.081 0.000 2.872 127 L CA 1.396 55.964 54.840 -0.454 0.000 1.575 127 L CB -1.080 40.707 42.059 -0.454 0.000 2.871 127 L HN 0.642 nan 8.230 nan 0.000 0.934 128 E N 0.465 120.755 120.200 0.150 0.000 2.265 128 E HA -0.121 4.230 4.350 0.002 0.000 0.196 128 E C 1.838 178.504 176.600 0.110 0.000 0.996 128 E CA 1.454 57.975 56.400 0.201 0.000 0.832 128 E CB -0.333 29.503 29.700 0.228 0.000 0.756 128 E HN 0.741 nan 8.360 nan 0.000 0.491 129 G N 0.278 109.218 108.800 0.234 0.000 2.683 129 G HA2 -0.011 3.950 3.960 0.002 0.000 0.213 129 G HA3 -0.011 3.950 3.960 0.002 0.000 0.213 129 G C 1.547 176.504 174.900 0.094 0.000 1.142 129 G CA 0.494 45.712 45.100 0.197 0.000 0.793 129 G HN 0.353 nan 8.290 nan 0.000 0.534 130 G N 2.157 110.995 108.800 0.064 0.000 2.586 130 G HA2 -0.185 3.776 3.960 0.002 0.000 0.218 130 G HA3 -0.185 3.776 3.960 0.002 0.000 0.218 130 G C 0.405 175.324 174.900 0.033 0.000 1.216 130 G CA 1.386 46.508 45.100 0.036 0.000 0.786 130 G HN 0.493 nan 8.290 nan 0.000 0.583 131 P HA 0.196 nan 4.420 nan 0.000 0.261 131 P C 0.078 177.380 177.300 0.003 0.000 1.268 131 P CA 0.178 63.289 63.100 0.018 0.000 0.833 131 P CB 0.483 32.195 31.700 0.021 0.000 1.231 132 R N 1.067 121.566 120.500 -0.001 0.000 2.644 132 R HA 0.240 4.581 4.340 0.002 0.000 0.271 132 R C -1.978 174.333 176.300 0.018 0.000 1.687 132 R CA -1.279 54.811 56.100 -0.018 0.000 1.655 132 R CB 1.044 31.288 30.300 -0.094 0.000 1.285 132 R HN 0.005 nan 8.270 nan 0.000 0.643 133 P HA -0.116 nan 4.420 nan 0.000 0.230 133 P C 0.845 178.176 177.300 0.052 0.000 1.158 133 P CA 1.223 64.353 63.100 0.049 0.000 0.769 133 P CB 0.356 32.077 31.700 0.035 0.000 0.807 134 T N -6.101 108.472 114.554 0.033 0.000 3.054 134 T HA 0.063 4.414 4.350 0.002 0.000 0.255 134 T C 1.621 176.314 174.700 -0.012 0.000 1.035 134 T CA 0.019 62.131 62.100 0.020 0.000 0.941 134 T CB -0.930 67.944 68.868 0.010 0.000 1.026 134 T HN 0.044 nan 8.240 nan 0.000 0.533 135 H N 1.159 120.142 119.070 -0.145 0.000 2.319 135 H HA 0.036 4.593 4.556 0.002 0.000 0.299 135 H C 1.335 176.497 175.328 -0.276 0.000 1.092 135 H CA 1.709 57.578 56.048 -0.297 0.000 1.302 135 H CB -0.657 28.799 29.762 -0.509 0.000 1.373 135 H HN 0.466 nan 8.280 nan 0.000 0.497 136 F N -0.043 119.790 119.950 -0.194 0.000 2.367 136 F HA 0.059 4.587 4.527 0.002 0.000 0.298 136 F C 2.738 178.444 175.800 -0.157 0.000 1.094 136 F CA 0.434 58.292 58.000 -0.237 0.000 1.409 136 F CB -0.294 38.652 39.000 -0.090 0.000 1.064 136 F HN 0.357 nan 8.300 nan 0.000 0.528 137 A N 0.673 123.532 122.820 0.065 0.000 1.892 137 A HA -0.162 4.159 4.320 0.002 0.000 0.218 137 A C 2.542 180.140 177.584 0.022 0.000 1.188 137 A CA 1.991 54.055 52.037 0.046 0.000 0.631 137 A CB -1.613 17.413 19.000 0.043 0.000 0.822 137 A HN 0.402 nan 8.150 nan 0.000 0.447 138 G N -0.546 108.227 108.800 -0.045 0.000 2.476 138 G HA2 -0.190 3.771 3.960 0.002 0.000 0.218 138 G HA3 -0.190 3.771 3.960 0.002 0.000 0.218 138 G C 1.543 176.436 174.900 -0.011 0.000 1.164 138 G CA 1.504 46.581 45.100 -0.038 0.000 0.768 138 G HN 0.364 nan 8.290 nan 0.000 0.560 139 V N 0.532 120.372 119.914 -0.123 0.000 2.261 139 V HA -0.121 4.000 4.120 0.002 0.000 0.246 139 V C 2.859 178.993 176.094 0.068 0.000 1.047 139 V CA 1.468 63.749 62.300 -0.031 0.000 1.015 139 V CB -0.490 31.308 31.823 -0.042 0.000 0.642 139 V HN 0.234 nan 8.190 nan 0.000 0.446 140 L N -0.174 121.083 121.223 0.056 0.000 2.093 140 L HA -0.108 4.233 4.340 0.002 0.000 0.208 140 L C 2.576 179.513 176.870 0.110 0.000 1.085 140 L CA 2.085 56.958 54.840 0.054 0.000 0.755 140 L CB -1.310 40.755 42.059 0.011 0.000 0.904 140 L HN 0.340 nan 8.230 nan 0.000 0.435 141 T N -1.469 113.163 114.554 0.130 0.000 2.674 141 T HA -0.198 4.153 4.350 0.002 0.000 0.265 141 T C 1.994 176.808 174.700 0.191 0.000 1.039 141 T CA 1.656 63.860 62.100 0.173 0.000 1.150 141 T CB -0.425 68.561 68.868 0.197 0.000 0.864 141 T HN 0.149 nan 8.240 nan 0.000 0.427 142 V N 1.202 121.251 119.914 0.225 0.000 2.427 142 V HA -0.114 4.007 4.120 0.002 0.000 0.248 142 V C 2.471 178.684 176.094 0.198 0.000 1.051 142 V CA 1.369 63.814 62.300 0.241 0.000 1.048 142 V CB -0.365 31.667 31.823 0.348 0.000 0.666 142 V HN 0.341 nan 8.190 nan 0.000 0.456 143 V N -0.117 119.917 119.914 0.201 0.000 2.427 143 V HA -0.194 3.927 4.120 0.002 0.000 0.248 143 V C 2.405 178.604 176.094 0.174 0.000 1.051 143 V CA 1.964 64.396 62.300 0.221 0.000 1.048 143 V CB -0.621 31.356 31.823 0.257 0.000 0.666 143 V HN 0.576 nan 8.190 nan 0.000 0.456 144 L N 0.383 121.696 121.223 0.151 0.000 2.012 144 L HA -0.191 4.150 4.340 0.002 0.000 0.210 144 L C 2.378 179.311 176.870 0.105 0.000 1.073 144 L CA 2.026 56.952 54.840 0.142 0.000 0.748 144 L CB -0.706 41.459 42.059 0.177 0.000 0.891 144 L HN 0.224 nan 8.230 nan 0.000 0.431 145 K N -0.813 119.643 120.400 0.092 0.000 2.057 145 K HA -0.132 4.189 4.320 0.002 0.000 0.207 145 K C 2.103 178.735 176.600 0.052 0.000 1.049 145 K CA 1.639 57.952 56.287 0.044 0.000 0.931 145 K CB -0.343 32.156 32.500 -0.003 0.000 0.714 145 K HN 0.318 nan 8.250 nan 0.000 0.440 146 L N 0.901 122.184 121.223 0.101 0.000 2.042 146 L HA -0.215 4.126 4.340 0.002 0.000 0.210 146 L C 2.318 179.238 176.870 0.083 0.000 1.076 146 L CA 1.160 56.080 54.840 0.133 0.000 0.749 146 L CB -0.414 41.757 42.059 0.187 0.000 0.893 146 L HN 0.202 nan 8.230 nan 0.000 0.432 147 L N -0.927 120.350 121.223 0.091 0.000 2.083 147 L HA -0.206 4.135 4.340 0.002 0.000 0.209 147 L C 2.788 179.673 176.870 0.025 0.000 1.083 147 L CA 0.936 55.817 54.840 0.068 0.000 0.752 147 L CB -0.428 41.686 42.059 0.091 0.000 0.899 147 L HN 0.363 nan 8.230 nan 0.000 0.433 148 Q N -0.331 119.480 119.800 0.019 0.000 2.187 148 Q HA -0.058 4.283 4.340 0.002 0.000 0.199 148 Q C 2.275 178.245 176.000 -0.050 0.000 0.957 148 Q CA 1.286 57.081 55.803 -0.013 0.000 0.857 148 Q CB -0.013 28.719 28.738 -0.011 0.000 0.929 148 Q HN 0.553 nan 8.270 nan 0.000 0.453 149 I N -0.249 120.283 120.570 -0.063 0.000 2.193 149 I HA -0.199 3.972 4.170 0.002 0.000 0.240 149 I C 2.114 178.121 176.117 -0.184 0.000 1.084 149 I CA 0.858 62.075 61.300 -0.139 0.000 1.365 149 I CB -0.046 37.853 38.000 -0.168 0.000 1.064 149 I HN -0.063 nan 8.210 nan 0.000 0.410 150 V N -0.527 119.298 119.914 -0.149 0.000 2.725 150 V HA 0.004 4.125 4.120 0.002 0.000 0.247 150 V C 0.816 176.854 176.094 -0.093 0.000 1.058 150 V CA 0.362 62.572 62.300 -0.150 0.000 1.080 150 V CB -0.644 31.119 31.823 -0.100 0.000 0.713 150 V HN 0.440 nan 8.190 nan 0.000 0.465 151 R N -0.546 119.922 120.500 -0.055 0.000 3.188 151 R HA -0.141 4.200 4.340 0.002 0.000 0.247 151 R C -2.377 173.909 176.300 -0.024 0.000 0.918 151 R CA 0.350 56.429 56.100 -0.036 0.000 0.629 151 R CB -1.851 28.419 30.300 -0.050 0.000 1.087 151 R HN 0.454 nan 8.270 nan 0.000 0.462 152 P HA 0.032 nan 4.420 nan 0.000 0.274 152 P C -0.004 177.306 177.300 0.017 0.000 1.237 152 P CA -0.234 62.877 63.100 0.017 0.000 0.793 152 P CB 0.693 32.424 31.700 0.051 0.000 0.977 153 D N 0.864 121.278 120.400 0.024 0.000 2.149 153 D HA -0.043 4.598 4.640 0.002 0.000 0.201 153 D C 0.568 176.872 176.300 0.007 0.000 0.972 153 D CA 1.376 55.387 54.000 0.018 0.000 0.835 153 D CB 0.407 41.224 40.800 0.029 0.000 0.966 153 D HN 0.410 nan 8.370 nan 0.000 0.476 154 R N -0.115 120.400 120.500 0.025 0.000 2.725 154 R HA 0.585 4.926 4.340 0.002 0.000 0.277 154 R C -1.221 175.040 176.300 -0.065 0.000 0.987 154 R CA -0.647 55.405 56.100 -0.080 0.000 0.901 154 R CB 3.253 33.466 30.300 -0.144 0.000 1.207 154 R HN -0.166 nan 8.270 nan 0.000 0.463 155 V N 3.244 123.038 119.914 -0.199 0.000 2.656 155 V HA 0.589 4.710 4.120 0.002 0.000 0.307 155 V C -1.589 174.324 176.094 -0.301 0.000 1.051 155 V CA -0.667 61.586 62.300 -0.078 0.000 0.893 155 V CB 1.584 33.461 31.823 0.089 0.000 0.999 155 V HN 0.569 nan 8.190 nan 0.000 0.426 156 F N 6.649 126.532 119.950 -0.112 0.000 2.444 156 F HA 0.706 5.234 4.527 0.001 0.000 0.342 156 F C -0.371 175.252 175.800 -0.296 0.000 1.121 156 F CA -0.516 57.433 58.000 -0.085 0.000 0.997 156 F CB 1.573 40.536 39.000 -0.061 0.000 1.130 156 F HN 0.335 nan 8.300 nan 0.000 0.454 157 F N 0.658 120.694 119.950 0.144 0.000 2.565 157 F HA 0.631 5.159 4.527 0.001 0.000 0.313 157 F C 0.577 176.451 175.800 0.124 0.000 1.091 157 F CA -1.206 56.868 58.000 0.122 0.000 0.915 157 F CB 1.978 41.012 39.000 0.056 0.000 1.208 157 F HN 0.533 nan 8.300 nan 0.000 0.453 158 G N 1.277 110.260 108.800 0.304 0.000 2.432 158 G HA2 0.201 4.162 3.960 0.002 0.000 0.257 158 G HA3 0.201 4.162 3.960 0.002 0.000 0.257 158 G C 0.430 175.465 174.900 0.224 0.000 1.238 158 G CA -0.329 44.905 45.100 0.224 0.000 0.838 158 G HN 0.861 nan 8.290 nan 0.000 0.547 159 E N 0.902 121.227 120.200 0.208 0.000 2.265 159 E HA -0.166 4.185 4.350 0.002 0.000 0.196 159 E C 2.119 178.868 176.600 0.248 0.000 0.996 159 E CA 0.857 57.413 56.400 0.261 0.000 0.832 159 E CB 0.151 29.995 29.700 0.241 0.000 0.756 159 E HN 0.570 nan 8.360 nan 0.000 0.491 160 K N 1.658 122.169 120.400 0.185 0.000 2.059 160 K HA -0.164 4.157 4.320 0.002 0.000 0.212 160 K C 0.319 177.035 176.600 0.193 0.000 1.050 160 K CA 1.434 57.816 56.287 0.159 0.000 0.927 160 K CB 0.094 32.671 32.500 0.128 0.000 0.714 160 K HN -0.042 nan 8.250 nan 0.000 0.447 161 D N 0.232 120.763 120.400 0.218 0.000 2.638 161 D HA -0.002 4.639 4.640 0.002 0.000 0.245 161 D C -0.077 176.353 176.300 0.217 0.000 1.176 161 D CA -0.170 53.970 54.000 0.234 0.000 0.996 161 D CB 0.233 41.183 40.800 0.250 0.000 1.012 161 D HN 0.231 nan 8.370 nan 0.000 0.515 162 Y N 1.801 122.163 120.300 0.103 0.000 2.242 162 Y HA -0.213 4.338 4.550 0.002 0.000 0.291 162 Y C 2.469 178.373 175.900 0.006 0.000 1.137 162 Y CA 1.711 59.844 58.100 0.055 0.000 1.181 162 Y CB 0.316 38.805 38.460 0.049 0.000 0.989 162 Y HN 0.199 nan 8.280 nan 0.000 0.527 163 Q N -0.000 119.864 119.800 0.107 0.000 2.119 163 Q HA -0.290 4.051 4.340 0.002 0.000 0.201 163 Q C 2.371 178.196 176.000 -0.291 0.000 0.972 163 Q CA 1.819 57.567 55.803 -0.092 0.000 0.847 163 Q CB -0.219 28.517 28.738 -0.004 0.000 0.903 163 Q HN 0.690 nan 8.270 nan 0.000 0.433 164 Q N 0.050 119.807 119.800 -0.071 0.000 2.061 164 Q HA -0.223 4.118 4.340 0.002 0.000 0.204 164 Q C 2.128 177.948 176.000 -0.300 0.000 0.984 164 Q CA 1.640 57.398 55.803 -0.074 0.000 0.846 164 Q CB -0.224 28.631 28.738 0.195 0.000 0.902 164 Q HN 0.455 nan 8.270 nan 0.000 0.421 165 L N 0.073 121.130 121.223 -0.277 0.000 2.012 165 L HA -0.149 4.192 4.340 0.002 0.000 0.210 165 L C 2.181 178.796 176.870 -0.425 0.000 1.073 165 L CA 1.567 56.192 54.840 -0.360 0.000 0.748 165 L CB -0.677 41.231 42.059 -0.252 0.000 0.891 165 L HN 0.156 nan 8.230 nan 0.000 0.431 166 V N -0.385 119.237 119.914 -0.486 0.000 2.343 166 V HA -0.297 3.824 4.120 0.002 0.000 0.247 166 V C 2.577 178.454 176.094 -0.361 0.000 1.051 166 V CA 2.057 64.103 62.300 -0.424 0.000 1.036 166 V CB -0.527 31.044 31.823 -0.421 0.000 0.654 166 V HN 0.452 nan 8.190 nan 0.000 0.451 167 L N -0.734 120.245 121.223 -0.407 0.000 2.141 167 L HA -0.123 4.218 4.340 0.002 0.000 0.209 167 L C 2.370 179.031 176.870 -0.348 0.000 1.094 167 L CA 0.876 55.483 54.840 -0.388 0.000 0.763 167 L CB -0.421 41.342 42.059 -0.493 0.000 0.908 167 L HN 0.253 nan 8.230 nan 0.000 0.437 168 I N -0.136 120.188 120.570 -0.409 0.000 2.286 168 I HA -0.252 3.919 4.170 0.002 0.000 0.248 168 I C 2.618 178.559 176.117 -0.294 0.000 1.115 168 I CA 1.459 62.511 61.300 -0.413 0.000 1.392 168 I CB -1.163 36.393 38.000 -0.740 0.000 1.065 168 I HN 0.283 nan 8.210 nan 0.000 0.418 169 R N 0.349 120.684 120.500 -0.275 0.000 2.096 169 R HA -0.167 4.174 4.340 0.002 0.000 0.235 169 R C 2.251 178.436 176.300 -0.191 0.000 1.127 169 R CA 1.147 57.127 56.100 -0.199 0.000 0.968 169 R CB -0.272 29.917 30.300 -0.186 0.000 0.861 169 R HN 0.531 nan 8.270 nan 0.000 0.440 170 Q N 0.462 120.128 119.800 -0.223 0.000 2.050 170 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 170 Q C 2.219 178.057 176.000 -0.271 0.000 0.980 170 Q CA 1.268 56.937 55.803 -0.223 0.000 0.840 170 Q CB -0.229 28.368 28.738 -0.234 0.000 0.898 170 Q HN 0.185 nan 8.270 nan 0.000 0.424 171 L N 0.400 121.441 121.223 -0.305 0.000 1.990 171 L HA -0.200 4.141 4.340 0.002 0.000 0.213 171 L C 2.163 178.873 176.870 -0.266 0.000 1.072 171 L CA 1.635 56.245 54.840 -0.383 0.000 0.755 171 L CB -0.613 41.291 42.059 -0.257 0.000 0.889 171 L HN -0.005 nan 8.230 nan 0.000 0.432 172 V N 0.073 119.896 119.914 -0.150 0.000 2.343 172 V HA -0.298 3.823 4.120 0.002 0.000 0.247 172 V C 2.789 178.852 176.094 -0.052 0.000 1.051 172 V CA 1.709 63.971 62.300 -0.064 0.000 1.036 172 V CB -1.364 30.426 31.823 -0.055 0.000 0.654 172 V HN 0.656 nan 8.190 nan 0.000 0.451 173 A N 0.028 122.795 122.820 -0.089 0.000 1.858 173 A HA -0.237 4.084 4.320 0.002 0.000 0.216 173 A C 1.988 179.543 177.584 -0.049 0.000 1.190 173 A CA 2.069 54.067 52.037 -0.065 0.000 0.617 173 A CB -0.651 18.299 19.000 -0.083 0.000 0.827 173 A HN 0.540 nan 8.150 nan 0.000 0.443 174 D N -0.940 119.391 120.400 -0.116 0.000 2.183 174 D HA -0.023 4.618 4.640 0.002 0.000 0.203 174 D C 1.205 177.576 176.300 0.118 0.000 0.969 174 D CA 0.841 54.786 54.000 -0.091 0.000 0.842 174 D CB -0.311 40.329 40.800 -0.267 0.000 0.957 174 D HN 0.628 nan 8.370 nan 0.000 0.484 175 F N -0.036 119.899 119.950 -0.026 0.000 2.660 175 F HA 0.100 4.628 4.527 0.002 0.000 0.302 175 F C 0.056 175.845 175.800 -0.018 0.000 1.103 175 F CA -0.637 57.351 58.000 -0.019 0.000 1.340 175 F CB -0.249 38.742 39.000 -0.015 0.000 1.048 175 F HN -0.189 nan 8.300 nan 0.000 0.551 176 N N 1.093 119.878 118.700 0.142 0.000 2.735 176 N HA -0.208 4.533 4.740 0.002 0.000 0.248 176 N C -0.670 174.878 175.510 0.063 0.000 1.083 176 N CA 0.225 53.318 53.050 0.071 0.000 0.703 176 N CB -1.735 36.785 38.487 0.055 0.000 1.005 176 N HN 0.262 nan 8.380 nan 0.000 0.550 177 L N -0.217 121.052 121.223 0.077 0.000 2.455 177 L HA 0.120 4.461 4.340 0.002 0.000 0.272 177 L C 0.924 177.810 176.870 0.026 0.000 1.174 177 L CA 0.090 54.964 54.840 0.057 0.000 0.869 177 L CB 0.337 42.440 42.059 0.072 0.000 1.130 177 L HN 0.101 nan 8.230 nan 0.000 0.474 178 D N 3.424 123.835 120.400 0.018 0.000 2.741 178 D HA 0.277 4.918 4.640 0.002 0.000 0.233 178 D C -0.945 175.357 176.300 0.003 0.000 1.160 178 D CA 0.148 54.152 54.000 0.006 0.000 1.003 178 D CB 0.423 41.224 40.800 0.002 0.000 1.064 178 D HN 0.185 nan 8.370 nan 0.000 0.503 179 V N 0.781 120.696 119.914 0.002 0.000 2.888 179 V HA 0.745 4.866 4.120 0.002 0.000 0.309 179 V C -1.175 174.905 176.094 -0.022 0.000 1.114 179 V CA -0.829 61.468 62.300 -0.004 0.000 0.940 179 V CB 1.974 33.805 31.823 0.014 0.000 1.021 179 V HN 0.318 nan 8.190 nan 0.000 0.426 180 A N 5.505 128.298 122.820 -0.045 0.000 2.320 180 A HA 0.715 5.036 4.320 0.002 0.000 0.287 180 A C -0.491 177.022 177.584 -0.119 0.000 1.181 180 A CA -0.338 51.654 52.037 -0.075 0.000 0.831 180 A CB 0.881 19.832 19.000 -0.082 0.000 1.102 180 A HN 1.099 nan 8.150 nan 0.000 0.513 181 V N 3.994 123.851 119.914 -0.095 0.000 2.406 181 V HA 0.289 4.410 4.120 0.002 0.000 0.272 181 V C -0.087 175.925 176.094 -0.137 0.000 1.043 181 V CA -0.286 61.964 62.300 -0.083 0.000 0.915 181 V CB 1.188 32.985 31.823 -0.044 0.000 0.988 181 V HN 0.585 nan 8.190 nan 0.000 0.466 182 V N 4.520 124.284 119.914 -0.251 0.000 2.357 182 V HA 0.598 4.719 4.120 0.002 0.000 0.284 182 V C 0.795 176.871 176.094 -0.029 0.000 1.018 182 V CA -0.444 61.716 62.300 -0.233 0.000 0.841 182 V CB 1.540 33.012 31.823 -0.585 0.000 0.991 182 V HN 0.930 nan 8.190 nan 0.000 0.437 183 G N 3.696 112.521 108.800 0.043 0.000 2.372 183 G HA2 0.527 4.488 3.960 0.002 0.000 0.283 183 G HA3 0.527 4.488 3.960 0.002 0.000 0.283 183 G C -0.730 174.259 174.900 0.148 0.000 1.177 183 G CA -0.240 44.928 45.100 0.114 0.000 0.842 183 G HN 0.545 nan 8.290 nan 0.000 0.503 184 V N 4.715 124.738 119.914 0.182 0.000 2.495 184 V HA 0.315 4.436 4.120 0.002 0.000 0.298 184 V C -2.024 174.155 176.094 0.142 0.000 1.031 184 V CA -1.605 60.798 62.300 0.172 0.000 0.871 184 V CB 2.263 34.206 31.823 0.199 0.000 0.988 184 V HN 0.587 nan 8.190 nan 0.000 0.432 185 P HA 0.096 nan 4.420 nan 0.000 0.267 185 P C 0.008 177.361 177.300 0.089 0.000 1.200 185 P CA 0.105 63.263 63.100 0.096 0.000 0.772 185 P CB 0.237 31.981 31.700 0.073 0.000 0.855 186 T N 2.225 116.827 114.554 0.082 0.000 2.867 186 T HA 0.115 4.466 4.350 0.002 0.000 0.297 186 T C 0.271 175.002 174.700 0.051 0.000 0.989 186 T CA -0.043 62.099 62.100 0.070 0.000 1.159 186 T CB -0.089 68.816 68.868 0.063 0.000 0.928 186 T HN 0.038 nan 8.240 nan 0.000 0.538 187 V N 6.102 126.046 119.914 0.049 0.000 2.461 187 V HA 0.380 4.501 4.120 0.002 0.000 0.275 187 V C 0.568 176.670 176.094 0.013 0.000 1.047 187 V CA -0.385 61.937 62.300 0.037 0.000 0.955 187 V CB 0.826 32.681 31.823 0.053 0.000 0.988 187 V HN 0.729 nan 8.190 nan 0.000 0.471 188 R N 2.843 123.346 120.500 0.006 0.000 2.803 188 R HA 0.496 4.837 4.340 0.002 0.000 0.276 188 R C -0.424 175.867 176.300 -0.015 0.000 0.978 188 R CA -0.925 55.169 56.100 -0.010 0.000 0.939 188 R CB 1.805 32.103 30.300 -0.003 0.000 1.179 188 R HN 0.626 nan 8.270 nan 0.000 0.472 189 E N 0.765 120.948 120.200 -0.028 0.000 2.435 189 E HA -0.026 4.325 4.350 0.002 0.000 0.256 189 E C 0.945 177.536 176.600 -0.015 0.000 1.245 189 E CA 0.271 56.655 56.400 -0.025 0.000 0.989 189 E CB 0.484 30.163 29.700 -0.035 0.000 0.983 189 E HN 0.763 nan 8.360 nan 0.000 0.480 190 A N 1.650 124.462 122.820 -0.013 0.000 1.940 190 A HA -0.230 4.091 4.320 0.002 0.000 0.219 190 A C 1.407 178.986 177.584 -0.010 0.000 1.176 190 A CA 2.204 54.236 52.037 -0.009 0.000 0.631 190 A CB -0.504 18.490 19.000 -0.008 0.000 0.814 190 A HN 0.620 nan 8.150 nan 0.000 0.446 191 D N -2.713 117.680 120.400 -0.013 0.000 2.349 191 D HA 0.287 4.928 4.640 0.002 0.000 0.224 191 D C 1.182 177.475 176.300 -0.011 0.000 1.029 191 D CA 1.170 55.163 54.000 -0.012 0.000 0.879 191 D CB -0.300 40.492 40.800 -0.014 0.000 0.906 191 D HN 0.793 nan 8.370 nan 0.000 0.528 192 G N -0.121 108.672 108.800 -0.011 0.000 2.278 192 G HA2 -0.237 3.724 3.960 0.002 0.000 0.210 192 G HA3 -0.237 3.724 3.960 0.002 0.000 0.210 192 G C -0.002 174.890 174.900 -0.014 0.000 1.000 192 G CA -0.108 44.987 45.100 -0.008 0.000 0.635 192 G HN 0.411 nan 8.290 nan 0.000 0.495 193 L N 2.686 123.896 121.223 -0.022 0.000 2.660 193 L HA 0.590 4.931 4.340 0.002 0.000 0.272 193 L C 1.118 177.965 176.870 -0.038 0.000 1.194 193 L CA 0.312 55.133 54.840 -0.031 0.000 0.945 193 L CB -0.100 41.936 42.059 -0.039 0.000 1.212 193 L HN 1.063 nan 8.230 nan 0.000 0.490 194 A N 7.162 129.963 122.820 -0.033 0.000 2.524 194 A HA 0.192 4.513 4.320 0.002 0.000 0.250 194 A C 0.533 178.068 177.584 -0.082 0.000 1.078 194 A CA -0.224 51.793 52.037 -0.034 0.000 0.761 194 A CB -0.291 18.703 19.000 -0.011 0.000 1.012 194 A HN 0.828 nan 8.150 nan 0.000 0.500 195 M N 2.472 121.999 119.600 -0.122 0.000 2.239 195 M HA 0.285 4.766 4.480 0.002 0.000 0.348 195 M C 0.587 176.650 176.300 -0.394 0.000 1.239 195 M CA 0.714 55.836 55.300 -0.297 0.000 1.114 195 M CB 0.656 33.055 32.600 -0.336 0.000 1.641 195 M HN 0.832 nan 8.290 nan 0.000 0.453 196 S N 0.824 116.230 115.700 -0.490 0.000 2.547 196 S HA 0.315 4.786 4.470 0.002 0.000 0.270 196 S C 0.329 174.826 174.600 -0.172 0.000 1.150 196 S CA -0.794 57.265 58.200 -0.235 0.000 0.850 196 S CB 1.732 64.903 63.200 -0.050 0.000 1.118 196 S HN 0.660 nan 8.310 nan 0.000 0.461 197 S N 1.935 117.727 115.700 0.155 0.000 2.447 197 S HA -0.010 4.461 4.470 0.002 0.000 0.233 197 S C 1.562 176.105 174.600 -0.095 0.000 1.006 197 S CA 0.802 59.075 58.200 0.122 0.000 0.957 197 S CB -0.252 63.070 63.200 0.204 0.000 0.773 197 S HN 0.670 nan 8.310 nan 0.000 0.507 198 R N 1.232 121.715 120.500 -0.028 0.000 2.275 198 R HA 0.183 4.524 4.340 0.002 0.000 0.199 198 R C 1.258 177.501 176.300 -0.094 0.000 0.989 198 R CA 0.193 56.289 56.100 -0.007 0.000 1.016 198 R CB -0.164 30.230 30.300 0.157 0.000 0.918 198 R HN 0.243 nan 8.270 nan 0.000 0.473 199 N N 1.690 120.311 118.700 -0.130 0.000 2.348 199 N HA -0.187 4.554 4.740 0.002 0.000 0.185 199 N C 1.600 177.002 175.510 -0.179 0.000 1.019 199 N CA 1.064 54.039 53.050 -0.125 0.000 0.880 199 N CB -0.206 38.201 38.487 -0.132 0.000 0.965 199 N HN 0.384 nan 8.380 nan 0.000 0.437 200 R N -0.081 120.217 120.500 -0.336 0.000 2.241 200 R HA -0.118 4.223 4.340 0.002 0.000 0.224 200 R C 0.738 176.810 176.300 -0.381 0.000 1.101 200 R CA 1.050 56.911 56.100 -0.398 0.000 0.995 200 R CB -0.714 29.259 30.300 -0.546 0.000 0.870 200 R HN 0.387 nan 8.270 nan 0.000 0.463 201 Y N 1.214 121.492 120.300 -0.035 0.000 2.490 201 Y HA 0.256 4.808 4.550 0.002 0.000 0.281 201 Y C 0.484 176.369 175.900 -0.024 0.000 1.174 201 Y CA -0.677 57.405 58.100 -0.030 0.000 1.295 201 Y CB 0.340 38.782 38.460 -0.030 0.000 1.062 201 Y HN -0.107 nan 8.280 nan 0.000 0.522 202 L N 2.152 123.412 121.223 0.061 0.000 2.265 202 L HA 0.192 4.533 4.340 0.002 0.000 0.288 202 L C -0.022 176.859 176.870 0.018 0.000 1.058 202 L CA -0.921 53.939 54.840 0.033 0.000 0.809 202 L CB 0.369 42.430 42.059 0.003 0.000 1.179 202 L HN 0.184 nan 8.230 nan 0.000 0.429 203 D N 3.502 123.916 120.400 0.023 0.000 2.384 203 D HA 0.142 4.783 4.640 0.002 0.000 0.244 203 D C -1.941 174.361 176.300 0.002 0.000 1.251 203 D CA -1.815 52.193 54.000 0.013 0.000 0.961 203 D CB 0.254 41.063 40.800 0.016 0.000 1.116 203 D HN 0.126 nan 8.370 nan 0.000 0.484 204 P HA -0.203 nan 4.420 nan 0.000 0.216 204 P C 1.229 178.526 177.300 -0.005 0.000 1.157 204 P CA 2.850 65.947 63.100 -0.005 0.000 0.880 204 P CB -0.111 31.587 31.700 -0.004 0.000 0.791 205 A N -0.636 122.182 122.820 -0.003 0.000 1.873 205 A HA -0.256 4.065 4.320 0.002 0.000 0.215 205 A C 2.226 179.807 177.584 -0.004 0.000 1.186 205 A CA 1.668 53.703 52.037 -0.003 0.000 0.616 205 A CB -1.321 17.678 19.000 -0.002 0.000 0.823 205 A HN 0.210 nan 8.150 nan 0.000 0.442 206 Q N -1.159 118.640 119.800 -0.001 0.000 2.124 206 Q HA -0.200 4.141 4.340 0.002 0.000 0.202 206 Q C 2.301 178.297 176.000 -0.006 0.000 0.977 206 Q CA 1.539 57.341 55.803 -0.001 0.000 0.850 206 Q CB -0.198 28.543 28.738 0.006 0.000 0.901 206 Q HN 0.538 nan 8.270 nan 0.000 0.429 207 R N 1.201 121.696 120.500 -0.008 0.000 2.091 207 R HA -0.134 4.207 4.340 0.002 0.000 0.238 207 R C 1.943 178.234 176.300 -0.015 0.000 1.136 207 R CA 1.784 57.874 56.100 -0.016 0.000 0.959 207 R CB -0.771 29.518 30.300 -0.019 0.000 0.856 207 R HN 0.261 nan 8.270 nan 0.000 0.437 208 A N 0.059 122.872 122.820 -0.012 0.000 1.873 208 A HA 0.021 4.342 4.320 0.002 0.000 0.215 208 A C 2.365 179.942 177.584 -0.011 0.000 1.186 208 A CA 1.711 53.742 52.037 -0.011 0.000 0.616 208 A CB -1.046 17.949 19.000 -0.009 0.000 0.823 208 A HN 0.477 nan 8.150 nan 0.000 0.442 209 A N -0.254 122.560 122.820 -0.010 0.000 1.969 209 A HA 0.237 4.558 4.320 0.002 0.000 0.218 209 A C 2.370 179.947 177.584 -0.013 0.000 1.169 209 A CA 1.704 53.735 52.037 -0.010 0.000 0.635 209 A CB -0.827 18.168 19.000 -0.009 0.000 0.810 209 A HN 1.061 nan 8.150 nan 0.000 0.445 210 A N -0.614 122.197 122.820 -0.014 0.000 2.125 210 A HA 0.037 4.358 4.320 0.002 0.000 0.219 210 A C 2.107 179.680 177.584 -0.019 0.000 1.156 210 A CA 1.342 53.369 52.037 -0.018 0.000 0.671 210 A CB -0.870 18.118 19.000 -0.019 0.000 0.794 210 A HN 0.723 nan 8.150 nan 0.000 0.459 211 V N -0.207 119.697 119.914 -0.017 0.000 2.688 211 V HA -0.217 3.904 4.120 0.002 0.000 0.256 211 V C 2.617 178.704 176.094 -0.013 0.000 1.084 211 V CA 1.981 64.272 62.300 -0.015 0.000 1.103 211 V CB -0.723 31.092 31.823 -0.013 0.000 0.688 211 V HN 0.615 nan 8.190 nan 0.000 0.480 212 A N -0.452 122.360 122.820 -0.013 0.000 1.972 212 A HA -0.143 4.178 4.320 0.002 0.000 0.219 212 A C 2.006 179.582 177.584 -0.013 0.000 1.169 212 A CA 1.946 53.977 52.037 -0.011 0.000 0.635 212 A CB -0.472 18.520 19.000 -0.012 0.000 0.810 212 A HN 0.530 nan 8.150 nan 0.000 0.446 213 L N 0.552 121.764 121.223 -0.018 0.000 1.994 213 L HA -0.172 4.169 4.340 0.002 0.000 0.208 213 L C 3.050 179.912 176.870 -0.012 0.000 1.071 213 L CA 2.448 57.276 54.840 -0.021 0.000 0.745 213 L CB -0.850 41.191 42.059 -0.029 0.000 0.892 213 L HN 0.552 nan 8.230 nan 0.000 0.431 214 S N -0.785 114.909 115.700 -0.009 0.000 2.383 214 S HA -0.113 4.358 4.470 0.002 0.000 0.227 214 S C 2.142 176.744 174.600 0.005 0.000 1.026 214 S CA 0.721 58.920 58.200 -0.002 0.000 0.981 214 S CB -0.773 62.425 63.200 -0.003 0.000 0.818 214 S HN 0.314 nan 8.310 nan 0.000 0.472 215 A N 2.319 125.140 122.820 0.002 0.000 1.902 215 A HA 0.263 4.584 4.320 0.002 0.000 0.217 215 A C 2.557 180.148 177.584 0.013 0.000 1.181 215 A CA 1.803 53.843 52.037 0.006 0.000 0.623 215 A CB -1.523 17.476 19.000 -0.000 0.000 0.818 215 A HN 0.844 nan 8.150 nan 0.000 0.443 216 A N -0.074 122.750 122.820 0.007 0.000 1.883 216 A HA -0.084 4.237 4.320 0.002 0.000 0.217 216 A C 2.188 179.782 177.584 0.017 0.000 1.186 216 A CA 1.593 53.636 52.037 0.010 0.000 0.624 216 A CB -0.669 18.331 19.000 0.002 0.000 0.822 216 A HN 0.484 nan 8.150 nan 0.000 0.444 217 L N -0.199 121.031 121.223 0.012 0.000 2.017 217 L HA -0.171 4.170 4.340 0.002 0.000 0.208 217 L C 3.033 179.920 176.870 0.028 0.000 1.073 217 L CA 1.955 56.802 54.840 0.011 0.000 0.745 217 L CB -1.187 40.871 42.059 -0.001 0.000 0.894 217 L HN 0.672 nan 8.230 nan 0.000 0.432 218 T N -2.571 112.012 114.554 0.047 0.000 2.904 218 T HA -0.040 4.311 4.350 0.002 0.000 0.267 218 T C 1.984 176.786 174.700 0.171 0.000 1.059 218 T CA 0.798 62.962 62.100 0.106 0.000 1.137 218 T CB -0.281 68.648 68.868 0.101 0.000 0.879 218 T HN 0.284 nan 8.240 nan 0.000 0.467 219 A N 2.134 125.012 122.820 0.098 0.000 1.883 219 A HA 0.238 4.559 4.320 0.002 0.000 0.217 219 A C 2.859 180.503 177.584 0.101 0.000 1.186 219 A CA 2.108 54.202 52.037 0.095 0.000 0.624 219 A CB -1.500 17.528 19.000 0.048 0.000 0.822 219 A HN 0.774 nan 8.150 nan 0.000 0.444 220 A N -0.173 122.684 122.820 0.061 0.000 1.902 220 A HA 0.130 4.451 4.320 0.002 0.000 0.217 220 A C 2.529 180.126 177.584 0.022 0.000 1.181 220 A CA 2.243 54.302 52.037 0.037 0.000 0.623 220 A CB -1.112 17.899 19.000 0.017 0.000 0.818 220 A HN 1.160 nan 8.150 nan 0.000 0.443 221 A N -0.887 121.934 122.820 0.002 0.000 1.940 221 A HA -0.202 4.119 4.320 0.002 0.000 0.219 221 A C 1.948 179.420 177.584 -0.187 0.000 1.176 221 A CA 2.092 54.066 52.037 -0.105 0.000 0.631 221 A CB -0.816 18.090 19.000 -0.157 0.000 0.814 221 A HN 0.711 nan 8.150 nan 0.000 0.446 222 H N -1.028 118.051 119.070 0.016 0.000 2.415 222 H HA 0.282 4.838 4.556 0.001 0.000 0.297 222 H C 2.368 177.736 175.328 0.066 0.000 1.048 222 H CA 1.049 57.122 56.048 0.042 0.000 1.365 222 H CB -0.089 29.695 29.762 0.038 0.000 1.421 222 H HN 0.500 nan 8.280 nan 0.000 0.533 223 A N 0.955 123.858 122.820 0.137 0.000 2.070 223 A HA -0.067 4.254 4.320 0.002 0.000 0.220 223 A C 2.386 180.007 177.584 0.062 0.000 1.159 223 A CA 1.201 53.291 52.037 0.090 0.000 0.656 223 A CB -0.874 18.165 19.000 0.064 0.000 0.800 223 A HN 0.459 nan 8.150 nan 0.000 0.453 224 A N 0.050 122.895 122.820 0.041 0.000 2.178 224 A HA -0.064 4.257 4.320 0.002 0.000 0.218 224 A C 2.269 179.874 177.584 0.034 0.000 1.157 224 A CA 2.099 54.149 52.037 0.021 0.000 0.689 224 A CB -1.332 17.664 19.000 -0.007 0.000 0.787 224 A HN 0.792 nan 8.150 nan 0.000 0.465 225 T N -2.450 112.144 114.554 0.067 0.000 2.849 225 T HA 0.007 4.358 4.350 0.002 0.000 0.270 225 T C 1.551 176.275 174.700 0.040 0.000 1.066 225 T CA 1.462 63.608 62.100 0.077 0.000 1.130 225 T CB -0.385 68.562 68.868 0.132 0.000 0.864 225 T HN 0.630 nan 8.240 nan 0.000 0.481 226 A N 0.836 123.677 122.820 0.035 0.000 2.307 226 A HA 0.661 4.982 4.320 0.002 0.000 0.218 226 A C 1.259 178.852 177.584 0.016 0.000 1.228 226 A CA 0.292 52.341 52.037 0.019 0.000 0.857 226 A CB -0.732 18.280 19.000 0.019 0.000 0.897 226 A HN 1.391 nan 8.150 nan 0.000 0.495 227 G N -2.632 106.178 108.800 0.017 0.000 2.541 227 G HA2 0.310 4.271 3.960 0.002 0.000 0.686 227 G HA3 0.310 4.271 3.960 0.002 0.000 0.686 227 G C 0.722 175.628 174.900 0.010 0.000 1.286 227 G CA -0.230 44.876 45.100 0.011 0.000 0.894 227 G HN 1.166 nan 8.290 nan 0.000 0.575 228 A N -0.799 122.025 122.820 0.007 0.000 1.898 228 A HA 0.040 4.361 4.320 0.002 0.000 0.216 228 A C 2.308 179.898 177.584 0.009 0.000 1.181 228 A CA 2.723 54.764 52.037 0.006 0.000 0.620 228 A CB -0.536 18.466 19.000 0.004 0.000 0.819 228 A HN 1.339 nan 8.150 nan 0.000 0.442 229 Q N -0.059 119.746 119.800 0.009 0.000 2.084 229 Q HA -0.054 4.287 4.340 0.002 0.000 0.202 229 Q C 2.047 178.055 176.000 0.012 0.000 0.978 229 Q CA 2.219 58.028 55.803 0.010 0.000 0.844 229 Q CB -0.596 28.147 28.738 0.008 0.000 0.898 229 Q HN 0.554 nan 8.270 nan 0.000 0.426 230 A N 0.290 123.118 122.820 0.013 0.000 1.902 230 A HA -0.080 4.241 4.320 0.002 0.000 0.217 230 A C 2.300 179.897 177.584 0.021 0.000 1.181 230 A CA 1.977 54.025 52.037 0.017 0.000 0.623 230 A CB -1.272 17.740 19.000 0.020 0.000 0.818 230 A HN 0.534 nan 8.150 nan 0.000 0.443 231 A N -0.320 122.511 122.820 0.019 0.000 1.858 231 A HA -0.068 4.253 4.320 0.002 0.000 0.216 231 A C 2.206 179.801 177.584 0.018 0.000 1.190 231 A CA 1.565 53.613 52.037 0.019 0.000 0.617 231 A CB -0.689 18.317 19.000 0.010 0.000 0.827 231 A HN 0.466 nan 8.150 nan 0.000 0.443 232 L N -0.553 120.680 121.223 0.015 0.000 2.046 232 L HA -0.210 4.131 4.340 0.002 0.000 0.208 232 L C 2.048 178.928 176.870 0.017 0.000 1.077 232 L CA 1.592 56.442 54.840 0.017 0.000 0.747 232 L CB -0.550 41.520 42.059 0.017 0.000 0.896 232 L HN 0.323 nan 8.230 nan 0.000 0.432 233 D N -0.266 120.143 120.400 0.016 0.000 2.183 233 D HA -0.093 4.548 4.640 0.002 0.000 0.203 233 D C 2.217 178.526 176.300 0.015 0.000 0.969 233 D CA 1.213 55.221 54.000 0.014 0.000 0.842 233 D CB -0.052 40.755 40.800 0.013 0.000 0.957 233 D HN 0.287 nan 8.370 nan 0.000 0.484 234 A N 1.176 124.007 122.820 0.019 0.000 1.883 234 A HA -0.129 4.192 4.320 0.002 0.000 0.217 234 A C 2.317 179.912 177.584 0.019 0.000 1.186 234 A CA 2.426 54.477 52.037 0.022 0.000 0.624 234 A CB -0.837 18.182 19.000 0.032 0.000 0.822 234 A HN 0.242 nan 8.150 nan 0.000 0.444 235 A N -0.371 122.460 122.820 0.018 0.000 1.902 235 A HA -0.158 4.163 4.320 0.002 0.000 0.217 235 A C 2.245 179.835 177.584 0.010 0.000 1.181 235 A CA 1.521 53.566 52.037 0.014 0.000 0.623 235 A CB -0.476 18.533 19.000 0.014 0.000 0.818 235 A HN 0.562 nan 8.150 nan 0.000 0.443 236 R N -0.493 120.014 120.500 0.011 0.000 2.096 236 R HA -0.072 4.269 4.340 0.002 0.000 0.235 236 R C 2.457 178.761 176.300 0.006 0.000 1.127 236 R CA 1.145 57.250 56.100 0.009 0.000 0.968 236 R CB -0.477 29.830 30.300 0.011 0.000 0.861 236 R HN 0.515 nan 8.270 nan 0.000 0.440 237 A N 0.764 123.588 122.820 0.008 0.000 1.902 237 A HA -0.114 4.207 4.320 0.002 0.000 0.217 237 A C 2.360 179.947 177.584 0.004 0.000 1.181 237 A CA 1.399 53.440 52.037 0.006 0.000 0.623 237 A CB -0.472 18.532 19.000 0.008 0.000 0.818 237 A HN 0.112 nan 8.150 nan 0.000 0.443 238 V N 0.007 119.924 119.914 0.005 0.000 2.358 238 V HA -0.231 3.890 4.120 0.002 0.000 0.246 238 V C 2.562 178.655 176.094 -0.002 0.000 1.047 238 V CA 1.861 64.162 62.300 0.002 0.000 1.035 238 V CB -0.802 31.024 31.823 0.004 0.000 0.658 238 V HN 0.554 nan 8.190 nan 0.000 0.452 239 L N -0.184 121.037 121.223 -0.003 0.000 2.017 239 L HA -0.202 4.139 4.340 0.002 0.000 0.208 239 L C 2.376 179.242 176.870 -0.006 0.000 1.073 239 L CA 1.665 56.501 54.840 -0.008 0.000 0.745 239 L CB -0.817 41.236 42.059 -0.010 0.000 0.894 239 L HN 0.299 nan 8.230 nan 0.000 0.432 240 D N 0.208 120.606 120.400 -0.003 0.000 2.190 240 D HA -0.175 4.466 4.640 0.002 0.000 0.200 240 D C 2.047 178.345 176.300 -0.002 0.000 0.992 240 D CA 1.466 55.465 54.000 -0.002 0.000 0.854 240 D CB -0.003 40.797 40.800 0.001 0.000 0.936 240 D HN 0.355 nan 8.370 nan 0.000 0.462 241 A N -0.147 122.672 122.820 -0.002 0.000 2.208 241 A HA 0.381 4.702 4.320 0.002 0.000 0.209 241 A C 1.124 178.706 177.584 -0.004 0.000 1.161 241 A CA 0.497 52.532 52.037 -0.002 0.000 0.782 241 A CB 0.026 19.025 19.000 -0.002 0.000 0.816 241 A HN 0.158 nan 8.150 nan 0.000 0.477 242 A N 1.758 124.575 122.820 -0.005 0.000 2.260 242 A HA 0.592 4.913 4.320 0.002 0.000 0.308 242 A C -2.542 175.037 177.584 -0.007 0.000 1.254 242 A CA -1.710 50.322 52.037 -0.007 0.000 0.874 242 A CB 0.146 19.141 19.000 -0.009 0.000 1.153 242 A HN 0.213 nan 8.150 nan 0.000 0.527 243 P HA 0.254 nan 4.420 nan 0.000 0.276 243 P C 0.717 178.013 177.300 -0.006 0.000 1.264 243 P CA 1.074 64.170 63.100 -0.006 0.000 0.769 243 P CB 0.744 32.441 31.700 -0.005 0.000 0.840 244 G N 2.295 111.091 108.800 -0.006 0.000 2.176 244 G HA2 -0.188 3.773 3.960 0.002 0.000 0.252 244 G HA3 -0.188 3.773 3.960 0.002 0.000 0.252 244 G C -0.107 174.787 174.900 -0.010 0.000 1.024 244 G CA -0.251 44.844 45.100 -0.007 0.000 0.755 244 G HN 0.514 nan 8.290 nan 0.000 0.507 245 V N 0.719 120.625 119.914 -0.012 0.000 2.364 245 V HA 0.692 4.812 4.120 0.002 0.000 0.272 245 V C 0.709 176.791 176.094 -0.019 0.000 1.036 245 V CA -0.036 62.253 62.300 -0.018 0.000 0.880 245 V CB 1.410 33.221 31.823 -0.020 0.000 0.991 245 V HN 1.091 nan 8.190 nan 0.000 0.460 246 A N 5.843 128.650 122.820 -0.022 0.000 2.280 246 A HA 0.654 4.975 4.320 0.002 0.000 0.320 246 A C -0.269 177.295 177.584 -0.034 0.000 1.366 246 A CA -0.442 51.582 52.037 -0.021 0.000 0.938 246 A CB 0.525 19.516 19.000 -0.016 0.000 1.157 246 A HN 0.637 nan 8.150 nan 0.000 0.536 247 V N 3.629 123.523 119.914 -0.033 0.000 2.521 247 V HA 0.032 4.153 4.120 0.002 0.000 0.286 247 V C 0.650 176.719 176.094 -0.041 0.000 1.034 247 V CA 0.201 62.470 62.300 -0.052 0.000 1.045 247 V CB 0.639 32.441 31.823 -0.035 0.000 0.974 247 V HN 0.928 nan 8.190 nan 0.000 0.480 248 D N 2.646 122.996 120.400 -0.083 0.000 2.146 248 D HA 0.086 4.727 4.640 0.002 0.000 0.209 248 D C 0.111 176.447 176.300 0.060 0.000 0.973 248 D CA 1.607 55.588 54.000 -0.032 0.000 0.860 248 D CB 0.197 40.959 40.800 -0.063 0.000 1.015 248 D HN 0.728 nan 8.370 nan 0.000 0.465 249 Y N -1.452 118.855 120.300 0.012 0.000 2.597 249 Y HA 0.630 5.181 4.550 0.002 0.000 0.340 249 Y C -1.689 174.218 175.900 0.012 0.000 1.097 249 Y CA -1.682 56.426 58.100 0.013 0.000 1.037 249 Y CB 1.212 39.683 38.460 0.018 0.000 1.305 249 Y HN -0.199 nan 8.280 nan 0.000 0.463 250 L N 2.216 123.585 121.223 0.243 0.000 2.491 250 L HA 0.615 4.956 4.340 0.002 0.000 0.267 250 L C -1.573 175.397 176.870 0.166 0.000 0.971 250 L CA -0.180 54.760 54.840 0.165 0.000 0.857 250 L CB 1.788 43.886 42.059 0.066 0.000 1.226 250 L HN 0.880 nan 8.230 nan 0.000 0.408 251 E N 3.820 124.127 120.200 0.179 0.000 2.314 251 E HA 0.470 4.821 4.350 0.002 0.000 0.272 251 E C -1.828 174.805 176.600 0.055 0.000 0.884 251 E CA -1.015 55.439 56.400 0.090 0.000 0.753 251 E CB 2.979 32.706 29.700 0.046 0.000 1.213 251 E HN 0.435 nan 8.360 nan 0.000 0.432 252 L N 3.108 124.347 121.223 0.026 0.000 2.287 252 L HA 0.477 4.818 4.340 0.002 0.000 0.287 252 L C -0.857 176.012 176.870 -0.001 0.000 1.022 252 L CA 0.027 54.871 54.840 0.007 0.000 0.814 252 L CB 0.675 42.736 42.059 0.004 0.000 1.217 252 L HN 0.479 nan 8.230 nan 0.000 0.420 253 R N 2.452 122.948 120.500 -0.007 0.000 2.867 253 R HA 0.358 4.699 4.340 0.002 0.000 0.268 253 R C -1.150 175.149 176.300 -0.002 0.000 1.014 253 R CA -1.117 54.981 56.100 -0.004 0.000 0.946 253 R CB 1.576 31.877 30.300 0.002 0.000 1.208 253 R HN 0.690 nan 8.270 nan 0.000 0.477 254 D N 0.515 120.917 120.400 0.003 0.000 2.390 254 D HA -0.053 4.588 4.640 0.002 0.000 0.236 254 D C 1.410 177.732 176.300 0.037 0.000 1.189 254 D CA 0.136 54.142 54.000 0.010 0.000 0.887 254 D CB 0.720 41.523 40.800 0.005 0.000 1.198 254 D HN 0.496 nan 8.370 nan 0.000 0.444 255 I N -0.523 120.077 120.570 0.049 0.000 2.493 255 I HA 0.120 4.291 4.170 0.002 0.000 0.254 255 I C 1.843 178.066 176.117 0.177 0.000 1.160 255 I CA 0.953 62.327 61.300 0.123 0.000 1.445 255 I CB -0.421 37.643 38.000 0.107 0.000 1.086 255 I HN 0.365 nan 8.210 nan 0.000 0.433 256 G N 0.953 109.795 108.800 0.069 0.000 2.920 256 G HA2 0.185 4.146 3.960 0.002 0.000 0.208 256 G HA3 0.185 4.146 3.960 0.002 0.000 0.208 256 G C 1.171 176.069 174.900 -0.004 0.000 1.159 256 G CA 0.115 45.221 45.100 0.010 0.000 0.784 256 G HN 0.508 nan 8.290 nan 0.000 0.535 257 L N -1.697 119.547 121.223 0.035 0.000 4.739 257 L HA -0.204 4.137 4.340 0.002 0.000 0.437 257 L C 1.565 178.415 176.870 -0.034 0.000 1.117 257 L CA 0.220 55.066 54.840 0.010 0.000 0.970 257 L CB -1.959 40.104 42.059 0.007 0.000 1.965 257 L HN 0.351 nan 8.230 nan 0.000 0.872 258 G N 0.108 108.887 108.800 -0.035 0.000 2.532 258 G HA2 0.523 4.484 3.960 0.002 0.000 0.291 258 G HA3 0.523 4.484 3.960 0.002 0.000 0.291 258 G C -1.870 173.008 174.900 -0.036 0.000 1.349 258 G CA -0.259 44.812 45.100 -0.048 0.000 1.038 258 G HN 0.095 nan 8.290 nan 0.000 0.518 259 P HA 0.141 nan 4.420 nan 0.000 0.249 259 P C -0.795 176.492 177.300 -0.022 0.000 1.686 259 P CA 0.416 63.499 63.100 -0.028 0.000 0.873 259 P CB -0.379 31.304 31.700 -0.028 0.000 1.828 260 M N 1.623 121.211 119.600 -0.019 0.000 2.327 260 M HA 0.432 4.913 4.480 0.002 0.000 0.298 260 M C -2.449 173.844 176.300 -0.011 0.000 1.065 260 M CA -2.330 52.961 55.300 -0.014 0.000 0.916 260 M CB 2.609 35.201 32.600 -0.014 0.000 1.630 260 M HN -0.176 nan 8.290 nan 0.000 0.442 261 P HA 0.158 nan 4.420 nan 0.000 0.272 261 P C -0.845 176.451 177.300 -0.006 0.000 1.223 261 P CA -0.637 62.459 63.100 -0.007 0.000 0.784 261 P CB 0.600 32.296 31.700 -0.006 0.000 0.923 262 L N 2.550 123.771 121.223 -0.005 0.000 2.540 262 L HA 0.013 4.354 4.340 0.002 0.000 0.276 262 L C 0.884 177.752 176.870 -0.004 0.000 1.212 262 L CA 0.733 55.570 54.840 -0.004 0.000 0.893 262 L CB -0.736 41.320 42.059 -0.005 0.000 1.138 262 L HN 0.627 nan 8.230 nan 0.000 0.491 263 N N 2.489 121.187 118.700 -0.003 0.000 2.636 263 N HA 0.413 5.154 4.740 0.002 0.000 0.268 263 N C 1.121 176.629 175.510 -0.003 0.000 1.372 263 N CA -0.138 52.911 53.050 -0.002 0.000 0.852 263 N CB -0.292 38.194 38.487 -0.002 0.000 1.335 263 N HN 0.413 nan 8.380 nan 0.000 0.386 264 G N -0.874 107.925 108.800 -0.002 0.000 2.408 264 G HA2 0.028 3.989 3.960 0.002 0.000 0.217 264 G HA3 0.028 3.989 3.960 0.002 0.000 0.217 264 G C -0.134 174.762 174.900 -0.008 0.000 1.150 264 G CA 0.487 45.586 45.100 -0.003 0.000 0.776 264 G HN 0.449 nan 8.290 nan 0.000 0.542 265 S N -0.220 115.475 115.700 -0.007 0.000 2.449 265 S HA 0.681 5.152 4.470 0.002 0.000 0.310 265 S C 0.160 174.752 174.600 -0.014 0.000 1.096 265 S CA -0.286 57.907 58.200 -0.012 0.000 1.095 265 S CB 1.827 65.024 63.200 -0.005 0.000 1.007 265 S HN 0.556 nan 8.310 nan 0.000 0.474 266 G N 1.409 110.192 108.800 -0.029 0.000 2.949 266 G HA2 0.764 4.725 3.960 0.002 0.000 0.285 266 G HA3 0.764 4.725 3.960 0.002 0.000 0.285 266 G C -1.544 173.308 174.900 -0.079 0.000 1.395 266 G CA -0.859 44.219 45.100 -0.036 0.000 0.901 266 G HN 0.494 nan 8.290 nan 0.000 0.519 267 R N -0.884 119.557 120.500 -0.098 0.000 2.538 267 R HA 0.587 4.928 4.340 0.002 0.000 0.292 267 R C -1.613 174.620 176.300 -0.111 0.000 1.008 267 R CA -0.665 55.321 56.100 -0.191 0.000 0.896 267 R CB 1.592 31.673 30.300 -0.364 0.000 1.187 267 R HN 0.475 nan 8.270 nan 0.000 0.440 268 L N 5.474 126.638 121.223 -0.097 0.000 2.272 268 L HA 0.586 4.927 4.340 0.002 0.000 0.289 268 L C -1.680 175.182 176.870 -0.013 0.000 1.032 268 L CA -0.295 54.525 54.840 -0.034 0.000 0.810 268 L CB 1.058 43.103 42.059 -0.024 0.000 1.205 268 L HN 0.601 nan 8.230 nan 0.000 0.422 269 L N 6.036 127.297 121.223 0.062 0.000 2.365 269 L HA 0.776 5.117 4.340 0.002 0.000 0.273 269 L C -0.498 176.490 176.870 0.197 0.000 1.000 269 L CA -0.577 54.353 54.840 0.150 0.000 0.819 269 L CB 1.872 44.086 42.059 0.257 0.000 1.284 269 L HN 0.408 nan 8.230 nan 0.000 0.418 270 V N 1.603 121.556 119.914 0.066 0.000 2.876 270 V HA 0.976 5.097 4.120 0.002 0.000 0.312 270 V C -1.188 174.667 176.094 -0.397 0.000 1.085 270 V CA -0.261 61.958 62.300 -0.136 0.000 0.945 270 V CB 2.069 33.842 31.823 -0.083 0.000 1.017 270 V HN 0.920 nan 8.190 nan 0.000 0.428 271 A N 4.434 126.791 122.820 -0.770 0.000 2.422 271 A HA 1.048 5.369 4.320 0.002 0.000 0.302 271 A C -0.605 176.758 177.584 -0.368 0.000 1.041 271 A CA -0.013 51.670 52.037 -0.589 0.000 0.708 271 A CB 1.837 20.321 19.000 -0.860 0.000 1.257 271 A HN 2.165 nan 8.150 nan 0.000 0.414 272 A N 1.811 124.513 122.820 -0.198 0.000 2.572 272 A HA 0.824 5.145 4.320 0.002 0.000 0.295 272 A C -0.741 176.798 177.584 -0.074 0.000 1.072 272 A CA -0.721 51.243 52.037 -0.120 0.000 0.691 272 A CB 1.286 20.231 19.000 -0.091 0.000 1.291 272 A HN 0.798 nan 8.150 nan 0.000 0.404 273 R N 0.336 120.805 120.500 -0.051 0.000 2.338 273 R HA 0.592 4.933 4.340 0.002 0.000 0.317 273 R C -1.597 174.691 176.300 -0.021 0.000 0.968 273 R CA -0.493 55.589 56.100 -0.030 0.000 0.849 273 R CB 1.304 31.590 30.300 -0.023 0.000 1.128 273 R HN 0.480 nan 8.270 nan 0.000 0.448 274 L N 3.093 124.310 121.223 -0.011 0.000 2.295 274 L HA 0.368 4.709 4.340 0.002 0.000 0.281 274 L C 1.032 177.903 176.870 0.003 0.000 1.018 274 L CA 0.329 55.166 54.840 -0.005 0.000 0.841 274 L CB 1.569 43.627 42.059 -0.002 0.000 1.218 274 L HN 0.946 nan 8.230 nan 0.000 0.424 275 G N 2.585 111.384 108.800 -0.001 0.000 2.622 275 G HA2 -0.425 3.536 3.960 0.002 0.000 0.307 275 G HA3 -0.425 3.536 3.960 0.002 0.000 0.307 275 G C 0.841 175.738 174.900 -0.006 0.000 1.226 275 G CA 0.758 45.857 45.100 -0.001 0.000 0.997 275 G HN 0.693 nan 8.290 nan 0.000 0.551 276 T N -2.043 112.505 114.554 -0.009 0.000 3.107 276 T HA 0.415 4.766 4.350 0.002 0.000 0.249 276 T C 0.963 175.655 174.700 -0.014 0.000 1.096 276 T CA 1.418 63.505 62.100 -0.022 0.000 1.012 276 T CB 0.115 68.955 68.868 -0.047 0.000 0.977 276 T HN 0.689 nan 8.240 nan 0.000 0.527 277 T N 2.912 117.473 114.554 0.011 0.000 2.749 277 T HA 0.393 4.744 4.350 0.002 0.000 0.295 277 T C -0.167 174.545 174.700 0.021 0.000 0.936 277 T CA -0.545 61.579 62.100 0.040 0.000 1.060 277 T CB 1.195 70.115 68.868 0.086 0.000 0.904 277 T HN 0.248 nan 8.240 nan 0.000 0.500 278 R N 3.740 124.251 120.500 0.020 0.000 2.221 278 R HA 0.492 4.833 4.340 0.002 0.000 0.327 278 R C -0.770 175.531 176.300 0.002 0.000 1.033 278 R CA -0.406 55.691 56.100 -0.004 0.000 0.887 278 R CB 0.242 30.534 30.300 -0.013 0.000 1.057 278 R HN 0.572 nan 8.270 nan 0.000 0.455 279 L N 5.580 126.790 121.223 -0.022 0.000 2.334 279 L HA 0.561 4.902 4.340 0.002 0.000 0.273 279 L C -0.522 176.320 176.870 -0.045 0.000 1.013 279 L CA -0.990 53.839 54.840 -0.019 0.000 0.816 279 L CB 1.591 43.637 42.059 -0.022 0.000 1.278 279 L HN 0.469 nan 8.230 nan 0.000 0.431 280 L N 1.349 122.562 121.223 -0.017 0.000 2.354 280 L HA 0.688 5.029 4.340 0.002 0.000 0.264 280 L C -1.173 175.700 176.870 0.005 0.000 1.008 280 L CA -0.587 54.244 54.840 -0.014 0.000 0.819 280 L CB 2.257 44.345 42.059 0.048 0.000 1.339 280 L HN 0.531 nan 8.230 nan 0.000 0.420 281 D N 0.605 121.009 120.400 0.006 0.000 2.622 281 D HA 0.475 5.116 4.640 0.002 0.000 0.255 281 D C -1.830 174.488 176.300 0.030 0.000 1.246 281 D CA -0.311 53.701 54.000 0.020 0.000 0.795 281 D CB 2.685 43.484 40.800 -0.003 0.000 1.369 281 D HN 0.714 nan 8.370 nan 0.000 0.425 282 N N 0.079 118.789 118.700 0.017 0.000 2.961 282 N HA 0.642 5.383 4.740 0.002 0.000 0.245 282 N C -1.770 173.703 175.510 -0.062 0.000 1.404 282 N CA -0.760 52.277 53.050 -0.021 0.000 0.880 282 N CB 1.634 40.107 38.487 -0.023 0.000 1.461 282 N HN 0.417 nan 8.380 nan 0.000 0.510 283 I N -0.438 120.066 120.570 -0.111 0.000 2.918 283 I HA 0.721 4.892 4.170 0.002 0.000 0.301 283 I C -0.978 175.048 176.117 -0.152 0.000 1.312 283 I CA -1.077 60.161 61.300 -0.103 0.000 1.007 283 I CB 2.085 40.052 38.000 -0.055 0.000 1.281 283 I HN 0.972 nan 8.210 nan 0.000 0.440 284 A N 6.943 129.684 122.820 -0.133 0.000 2.462 284 A HA 0.563 4.884 4.320 0.002 0.000 0.243 284 A C -0.693 176.830 177.584 -0.101 0.000 1.076 284 A CA 0.154 52.117 52.037 -0.124 0.000 0.773 284 A CB 0.074 19.024 19.000 -0.083 0.000 1.010 284 A HN 0.475 nan 8.150 nan 0.000 0.493 285 I N 2.043 122.559 120.570 -0.091 0.000 2.533 285 I HA 0.343 4.514 4.170 0.002 0.000 0.290 285 I C -0.723 175.358 176.117 -0.059 0.000 1.056 285 I CA -0.462 60.794 61.300 -0.074 0.000 1.057 285 I CB 1.953 39.919 38.000 -0.058 0.000 1.240 285 I HN 0.610 nan 8.210 nan 0.000 0.423 286 E N 5.955 126.121 120.200 -0.058 0.000 2.158 286 E HA 0.463 4.814 4.350 0.002 0.000 0.271 286 E C -0.475 176.112 176.600 -0.021 0.000 0.911 286 E CA -0.760 55.618 56.400 -0.036 0.000 0.767 286 E CB 2.667 32.344 29.700 -0.038 0.000 1.120 286 E HN 0.296 nan 8.360 nan 0.000 0.405 287 I N 1.061 121.625 120.570 -0.010 0.000 2.395 287 I HA 0.191 4.362 4.170 0.002 0.000 0.289 287 I C 1.390 177.513 176.117 0.010 0.000 1.023 287 I CA 0.175 61.475 61.300 -0.000 0.000 1.350 287 I CB 0.660 38.659 38.000 -0.001 0.000 1.409 287 I HN 0.790 nan 8.210 nan 0.000 0.507 288 G N 4.598 113.410 108.800 0.020 0.000 2.225 288 G HA2 -0.230 3.731 3.960 0.002 0.000 0.267 288 G HA3 -0.230 3.731 3.960 0.002 0.000 0.267 288 G C 0.283 175.211 174.900 0.046 0.000 1.024 288 G CA 0.258 45.376 45.100 0.029 0.000 0.784 288 G HN 0.617 nan 8.290 nan 0.000 0.507 289 T N -0.285 114.304 114.554 0.057 0.000 2.881 289 T HA 0.558 4.909 4.350 0.002 0.000 0.291 289 T C -0.746 174.024 174.700 0.118 0.000 0.990 289 T CA -0.438 61.705 62.100 0.071 0.000 0.976 289 T CB 1.656 70.539 68.868 0.024 0.000 0.970 289 T HN 0.449 nan 8.240 nan 0.000 0.438 290 F N 0.000 119.943 119.950 -0.011 0.000 2.286 290 F HA 0.000 4.528 4.527 0.001 0.000 0.279 290 F CA 0.000 58.000 58.000 -0.001 0.000 1.383 290 F CB 0.000 39.008 39.000 0.013 0.000 1.145 290 F HN 0.000 nan 8.300 nan 0.000 0.574