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 2pud_1_A DATA FIRST_RESID 3 DATA SEQUENCE TIKDVAKRAN VSTTTVSHVI NKTRFVAEET RNAVWAAIKE LHYSPSAVAR DATA SEQUENCE SLKVNHTKSI GLLATSSEAA YFAEIIEAVE KNCFQKGYTL ILGNAWNNLE DATA SEQUENCE KQRAYLSMMA QKRVDGLLVM CSEYPEPLLA MLEEYRHIPM VVMDWGEAKA DATA SEQUENCE DFTDAVIDNA FEGGYMAGRY LIERGHREIG VIPGPLEANT GAGRLAGFMK DATA SEQUENCE AMEEAMIKVP ESWIVQGDFE PESGYRAMQQ ILSQPHRPTA VFCGGDIMAM DATA SEQUENCE GALCAADEMG LRVPQDVSLI GYDNVRNARY FTPALTTIHQ PKDSLGETAF DATA SEQUENCE NMLLDRIVNK REEPQSIEVH PRLIERRSVA DGPFRDYR 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.647 174.700 -0.089 0.000 1.109 3 T CA 0.000 62.135 62.100 0.058 0.000 1.349 3 T CB 0.000 68.959 68.868 0.152 0.000 0.612 4 I N 0.771 121.274 120.570 -0.113 0.000 2.852 4 I HA 0.183 4.352 4.170 -0.002 0.000 0.264 4 I C 1.937 177.903 176.117 -0.252 0.000 1.179 4 I CA 0.952 62.036 61.300 -0.360 0.000 1.480 4 I CB 0.052 37.957 38.000 -0.158 0.000 1.111 4 I HN 0.121 nan 8.210 nan 0.000 0.441 5 K N 0.791 121.111 120.400 -0.132 0.000 2.097 5 K HA -0.171 4.148 4.320 -0.002 0.000 0.205 5 K C 1.473 178.012 176.600 -0.102 0.000 1.050 5 K CA 1.739 57.969 56.287 -0.096 0.000 0.938 5 K CB -0.003 32.465 32.500 -0.053 0.000 0.718 5 K HN 0.333 nan 8.250 nan 0.000 0.442 6 D N 0.073 120.412 120.400 -0.101 0.000 2.219 6 D HA -0.113 4.526 4.640 -0.002 0.000 0.205 6 D C 1.828 178.058 176.300 -0.116 0.000 0.970 6 D CA 0.843 54.795 54.000 -0.080 0.000 0.851 6 D CB -0.134 40.641 40.800 -0.042 0.000 0.943 6 D HN 0.004 nan 8.370 nan 0.000 0.488 7 V N 1.613 121.401 119.914 -0.210 0.000 2.323 7 V HA -0.141 3.978 4.120 -0.002 0.000 0.244 7 V C 2.675 178.663 176.094 -0.177 0.000 1.041 7 V CA 1.519 63.677 62.300 -0.236 0.000 1.025 7 V CB -0.998 30.561 31.823 -0.441 0.000 0.656 7 V HN 0.168 nan 8.190 nan 0.000 0.451 8 A N 1.456 124.168 122.820 -0.180 0.000 1.948 8 A HA -0.299 4.020 4.320 -0.002 0.000 0.220 8 A C 2.297 179.825 177.584 -0.093 0.000 1.177 8 A CA 2.540 54.498 52.037 -0.132 0.000 0.636 8 A CB -0.547 18.384 19.000 -0.115 0.000 0.815 8 A HN 0.747 nan 8.150 nan 0.000 0.449 9 K N -0.872 119.480 120.400 -0.080 0.000 2.228 9 K HA -0.032 4.287 4.320 -0.002 0.000 0.202 9 K C 2.033 178.606 176.600 -0.046 0.000 1.051 9 K CA 1.117 57.371 56.287 -0.055 0.000 0.960 9 K CB -0.182 32.292 32.500 -0.042 0.000 0.743 9 K HN 0.309 nan 8.250 nan 0.000 0.458 10 R N 0.891 121.360 120.500 -0.052 0.000 2.115 10 R HA 0.024 4.363 4.340 -0.002 0.000 0.230 10 R C 1.929 178.207 176.300 -0.037 0.000 1.111 10 R CA 1.303 57.381 56.100 -0.035 0.000 0.976 10 R CB -0.193 30.088 30.300 -0.031 0.000 0.870 10 R HN 0.352 nan 8.270 nan 0.000 0.445 11 A N 0.647 123.434 122.820 -0.055 0.000 2.238 11 A HA 0.053 4.371 4.320 -0.002 0.000 0.210 11 A C -0.139 177.414 177.584 -0.050 0.000 1.179 11 A CA 0.315 52.319 52.037 -0.056 0.000 0.827 11 A CB -0.587 18.361 19.000 -0.086 0.000 0.856 11 A HN 0.690 nan 8.150 nan 0.000 0.488 12 N N -1.496 117.176 118.700 -0.047 0.000 2.667 12 N HA -0.073 4.666 4.740 -0.002 0.000 0.263 12 N C -0.289 175.195 175.510 -0.043 0.000 1.038 12 N CA 0.614 53.640 53.050 -0.039 0.000 0.749 12 N CB -2.380 36.090 38.487 -0.028 0.000 0.892 12 N HN 1.127 nan 8.380 nan 0.000 0.546 13 V N -4.835 115.047 119.914 -0.053 0.000 3.202 13 V HA 0.884 5.003 4.120 -0.002 0.000 0.306 13 V C 0.363 176.424 176.094 -0.056 0.000 1.283 13 V CA -0.671 61.597 62.300 -0.054 0.000 1.065 13 V CB 1.562 33.343 31.823 -0.070 0.000 1.079 13 V HN 0.490 nan 8.190 nan 0.000 0.448 14 S N -0.186 115.486 115.700 -0.046 0.000 2.632 14 S HA 0.317 4.785 4.470 -0.002 0.000 0.267 14 S C 1.252 175.820 174.600 -0.054 0.000 1.276 14 S CA 0.280 58.455 58.200 -0.041 0.000 0.998 14 S CB 0.986 64.173 63.200 -0.021 0.000 0.953 14 S HN 1.711 nan 8.310 nan 0.000 0.547 15 T N -1.709 112.812 114.554 -0.054 0.000 2.915 15 T HA -0.090 4.259 4.350 -0.002 0.000 0.269 15 T C 1.651 176.322 174.700 -0.048 0.000 1.071 15 T CA 1.446 63.502 62.100 -0.073 0.000 1.132 15 T CB -1.299 67.527 68.868 -0.069 0.000 0.878 15 T HN 0.657 nan 8.240 nan 0.000 0.479 16 T N 1.964 116.514 114.554 -0.007 0.000 2.746 16 T HA -0.116 4.233 4.350 -0.002 0.000 0.267 16 T C 2.183 176.963 174.700 0.133 0.000 1.039 16 T CA 1.810 63.948 62.100 0.062 0.000 1.142 16 T CB -0.966 67.957 68.868 0.092 0.000 0.866 16 T HN 0.450 nan 8.240 nan 0.000 0.444 17 T N 1.867 116.449 114.554 0.048 0.000 2.643 17 T HA -0.100 4.249 4.350 -0.002 0.000 0.264 17 T C 2.205 176.885 174.700 -0.033 0.000 1.045 17 T CA 1.171 63.281 62.100 0.016 0.000 1.155 17 T CB -0.631 68.207 68.868 -0.050 0.000 0.863 17 T HN 0.115 nan 8.240 nan 0.000 0.420 18 V N 1.448 121.301 119.914 -0.102 0.000 2.278 18 V HA -0.224 3.895 4.120 -0.002 0.000 0.251 18 V C 2.724 178.725 176.094 -0.155 0.000 1.062 18 V CA 2.315 64.507 62.300 -0.180 0.000 1.038 18 V CB -0.932 30.763 31.823 -0.212 0.000 0.646 18 V HN 0.587 nan 8.190 nan 0.000 0.447 19 S N -1.475 114.158 115.700 -0.112 0.000 2.399 19 S HA -0.246 4.223 4.470 -0.002 0.000 0.231 19 S C 1.982 176.492 174.600 -0.150 0.000 1.022 19 S CA 1.501 59.624 58.200 -0.129 0.000 0.983 19 S CB -0.484 62.624 63.200 -0.154 0.000 0.803 19 S HN 0.743 nan 8.310 nan 0.000 0.480 20 H N 0.377 119.397 119.070 -0.084 0.000 2.389 20 H HA -0.010 4.544 4.556 -0.003 0.000 0.299 20 H C 2.471 177.746 175.328 -0.088 0.000 1.081 20 H CA 1.729 57.737 56.048 -0.067 0.000 1.345 20 H CB -0.503 29.224 29.762 -0.058 0.000 1.393 20 H HN 0.502 nan 8.280 nan 0.000 0.520 21 V N -0.009 119.878 119.914 -0.045 0.000 2.548 21 V HA -0.111 4.008 4.120 -0.002 0.000 0.249 21 V C 2.209 178.227 176.094 -0.126 0.000 1.055 21 V CA 1.092 63.313 62.300 -0.130 0.000 1.065 21 V CB -0.630 31.015 31.823 -0.296 0.000 0.681 21 V HN 0.225 nan 8.190 nan 0.000 0.462 22 I N 1.436 121.908 120.570 -0.163 0.000 2.252 22 I HA -0.165 4.004 4.170 -0.002 0.000 0.245 22 I C 1.870 178.006 176.117 0.032 0.000 1.102 22 I CA 2.221 63.475 61.300 -0.078 0.000 1.385 22 I CB -0.179 37.781 38.000 -0.068 0.000 1.064 22 I HN 0.479 nan 8.210 nan 0.000 0.414 23 N N 0.487 119.186 118.700 -0.003 0.000 2.268 23 N HA 0.071 4.810 4.740 -0.002 0.000 0.204 23 N C -0.230 175.304 175.510 0.041 0.000 1.124 23 N CA -0.085 52.975 53.050 0.016 0.000 0.838 23 N CB 0.295 38.769 38.487 -0.023 0.000 0.994 23 N HN 0.044 nan 8.380 nan 0.000 0.489 24 K N -0.454 119.981 120.400 0.059 0.000 3.012 24 K HA -0.228 4.091 4.320 -0.002 0.000 0.259 24 K C 0.656 177.311 176.600 0.091 0.000 0.989 24 K CA 0.819 57.153 56.287 0.078 0.000 0.728 24 K CB -1.641 30.909 32.500 0.084 0.000 1.260 24 K HN 0.236 nan 8.250 nan 0.000 0.480 25 T N -0.495 114.125 114.554 0.111 0.000 3.100 25 T HA 0.016 4.364 4.350 -0.002 0.000 0.253 25 T C 0.372 175.216 174.700 0.239 0.000 1.118 25 T CA 0.670 62.854 62.100 0.141 0.000 1.058 25 T CB 0.044 68.948 68.868 0.059 0.000 0.953 25 T HN 0.577 nan 8.240 nan 0.000 0.515 26 R N -0.822 119.818 120.500 0.233 0.000 2.709 26 R HA 0.379 4.718 4.340 -0.002 0.000 0.270 26 R C -1.375 174.981 176.300 0.094 0.000 1.038 26 R CA -0.946 55.234 56.100 0.133 0.000 0.872 26 R CB -0.102 30.199 30.300 0.002 0.000 1.259 26 R HN 0.041 nan 8.270 nan 0.000 0.473 27 F N 2.335 122.275 119.950 -0.016 0.000 2.563 27 F HA 0.472 4.998 4.527 -0.002 0.000 0.363 27 F C -0.930 174.853 175.800 -0.029 0.000 1.123 27 F CA 0.591 58.585 58.000 -0.010 0.000 1.307 27 F CB 0.998 39.993 39.000 -0.008 0.000 1.115 27 F HN 0.239 nan 8.300 nan 0.000 0.592 28 V N 5.302 124.501 119.914 -1.192 0.000 2.808 28 V HA 0.577 4.695 4.120 -0.002 0.000 0.308 28 V C -0.251 175.261 176.094 -0.971 0.000 1.099 28 V CA -0.967 60.866 62.300 -0.779 0.000 0.920 28 V CB 1.406 33.016 31.823 -0.357 0.000 1.014 28 V HN 1.129 nan 8.190 nan 0.000 0.425 29 A N 2.421 124.966 122.820 -0.460 0.000 2.565 29 A HA 0.162 4.481 4.320 -0.002 0.000 0.237 29 A C 1.226 178.710 177.584 -0.166 0.000 1.053 29 A CA 0.443 52.364 52.037 -0.194 0.000 0.755 29 A CB -0.015 18.975 19.000 -0.018 0.000 0.980 29 A HN 1.021 nan 8.150 nan 0.000 0.506 30 E N 1.193 121.348 120.200 -0.075 0.000 2.021 30 E HA -0.258 4.091 4.350 -0.002 0.000 0.200 30 E C 1.726 178.322 176.600 -0.006 0.000 1.015 30 E CA 1.973 58.359 56.400 -0.022 0.000 0.824 30 E CB -0.111 29.607 29.700 0.029 0.000 0.762 30 E HN 0.920 nan 8.360 nan 0.000 0.454 31 E N -0.661 119.542 120.200 0.005 0.000 2.113 31 E HA -0.266 4.083 4.350 -0.002 0.000 0.210 31 E C 2.061 178.654 176.600 -0.011 0.000 1.040 31 E CA 2.276 58.680 56.400 0.007 0.000 0.847 31 E CB -0.044 29.662 29.700 0.009 0.000 0.755 31 E HN 0.243 nan 8.360 nan 0.000 0.459 32 T N -0.052 114.479 114.554 -0.038 0.000 2.595 32 T HA -0.188 4.161 4.350 -0.002 0.000 0.264 32 T C 1.833 176.484 174.700 -0.083 0.000 1.058 32 T CA 1.362 63.423 62.100 -0.065 0.000 1.166 32 T CB -0.297 68.518 68.868 -0.088 0.000 0.863 32 T HN 0.169 nan 8.240 nan 0.000 0.415 33 R N 0.819 121.261 120.500 -0.097 0.000 2.113 33 R HA -0.167 4.172 4.340 -0.002 0.000 0.244 33 R C 2.385 178.694 176.300 0.015 0.000 1.142 33 R CA 2.146 58.193 56.100 -0.089 0.000 0.953 33 R CB -0.446 29.841 30.300 -0.022 0.000 0.860 33 R HN 0.537 nan 8.270 nan 0.000 0.438 34 N N -0.474 118.278 118.700 0.087 0.000 2.025 34 N HA -0.207 4.532 4.740 -0.002 0.000 0.194 34 N C 1.854 177.434 175.510 0.117 0.000 1.044 34 N CA 1.220 54.365 53.050 0.158 0.000 0.851 34 N CB -0.240 38.304 38.487 0.096 0.000 1.036 34 N HN 0.253 nan 8.380 nan 0.000 0.422 35 A N 0.964 123.805 122.820 0.035 0.000 1.927 35 A HA -0.181 4.138 4.320 -0.002 0.000 0.220 35 A C 2.439 180.011 177.584 -0.020 0.000 1.185 35 A CA 1.563 53.605 52.037 0.009 0.000 0.639 35 A CB -1.045 17.944 19.000 -0.018 0.000 0.820 35 A HN 0.152 nan 8.150 nan 0.000 0.451 36 V N -2.307 117.546 119.914 -0.101 0.000 2.287 36 V HA -0.315 3.804 4.120 -0.002 0.000 0.248 36 V C 2.253 178.239 176.094 -0.181 0.000 1.053 36 V CA 2.000 64.169 62.300 -0.218 0.000 1.027 36 V CB -1.013 30.578 31.823 -0.388 0.000 0.646 36 V HN 0.803 nan 8.190 nan 0.000 0.447 37 W N -0.204 121.082 121.300 -0.023 0.000 2.338 37 W HA -0.171 4.490 4.660 0.001 0.000 0.304 37 W C 2.589 179.098 176.519 -0.016 0.000 1.212 37 W CA 1.162 58.499 57.345 -0.014 0.000 1.264 37 W CB -0.396 29.054 29.460 -0.016 0.000 1.142 37 W HN 0.232 nan 8.180 nan 0.000 0.512 38 A N 0.730 123.693 122.820 0.239 0.000 1.849 38 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 38 A C 2.008 179.648 177.584 0.093 0.000 1.202 38 A CA 2.946 55.061 52.037 0.130 0.000 0.629 38 A CB -1.556 17.490 19.000 0.077 0.000 0.834 38 A HN 0.261 nan 8.150 nan 0.000 0.447 39 A N -0.250 122.599 122.820 0.048 0.000 1.873 39 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 39 A C 2.114 179.726 177.584 0.046 0.000 1.193 39 A CA 1.707 53.755 52.037 0.018 0.000 0.629 39 A CB -0.725 18.251 19.000 -0.040 0.000 0.826 39 A HN 0.511 nan 8.150 nan 0.000 0.447 40 I N -0.922 119.686 120.570 0.064 0.000 2.236 40 I HA -0.294 3.874 4.170 -0.002 0.000 0.249 40 I C 2.268 178.494 176.117 0.182 0.000 1.102 40 I CA 1.866 63.255 61.300 0.149 0.000 1.365 40 I CB -0.473 37.678 38.000 0.251 0.000 1.051 40 I HN 0.256 nan 8.210 nan 0.000 0.420 41 K N 0.898 121.385 120.400 0.146 0.000 2.067 41 K HA -0.068 4.251 4.320 -0.002 0.000 0.203 41 K C 1.889 178.470 176.600 -0.031 0.000 1.048 41 K CA 0.998 57.301 56.287 0.028 0.000 0.954 41 K CB -0.541 31.971 32.500 0.020 0.000 0.737 41 K HN 0.392 nan 8.250 nan 0.000 0.444 42 E N 0.863 121.086 120.200 0.037 0.000 2.077 42 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 42 E C 1.624 178.302 176.600 0.131 0.000 0.989 42 E CA 0.718 57.160 56.400 0.071 0.000 0.800 42 E CB -0.170 29.569 29.700 0.064 0.000 0.746 42 E HN 0.004 nan 8.360 nan 0.000 0.452 43 L N 0.611 121.901 121.223 0.113 0.000 2.549 43 L HA -0.061 4.278 4.340 -0.002 0.000 0.229 43 L C -0.129 176.891 176.870 0.250 0.000 1.158 43 L CA 1.088 56.016 54.840 0.146 0.000 0.842 43 L CB -1.144 40.973 42.059 0.096 0.000 0.952 43 L HN 0.393 nan 8.230 nan 0.000 0.452 44 H N -1.828 117.311 119.070 0.115 0.000 2.702 44 H HA -0.250 4.304 4.556 -0.002 0.000 0.328 44 H C -0.320 175.102 175.328 0.158 0.000 1.111 44 H CA 0.414 56.531 56.048 0.114 0.000 1.109 44 H CB -1.613 28.193 29.762 0.073 0.000 1.606 44 H HN 0.250 nan 8.280 nan 0.000 0.399 45 Y N 1.104 121.460 120.300 0.093 0.000 2.313 45 Y HA 0.482 5.031 4.550 -0.002 0.000 0.332 45 Y C -0.161 175.784 175.900 0.076 0.000 1.071 45 Y CA -0.420 57.726 58.100 0.076 0.000 1.169 45 Y CB 1.377 39.863 38.460 0.044 0.000 1.192 45 Y HN 0.318 nan 8.280 nan 0.000 0.487 46 S N 8.459 123.816 115.700 -0.572 0.000 2.659 46 S HA 0.547 5.016 4.470 -0.002 0.000 0.312 46 S C -2.878 171.148 174.600 -0.957 0.000 1.114 46 S CA -1.649 56.228 58.200 -0.538 0.000 1.063 46 S CB 0.563 63.638 63.200 -0.209 0.000 0.996 46 S HN 0.512 nan 8.310 nan 0.000 0.478 47 P HA 0.137 nan 4.420 nan 0.000 0.271 47 P C -0.819 176.323 177.300 -0.264 0.000 1.216 47 P CA -0.103 62.621 63.100 -0.626 0.000 0.776 47 P CB 0.706 32.266 31.700 -0.234 0.000 0.881 48 S N 1.928 117.560 115.700 -0.113 0.000 2.465 48 S HA 0.415 4.884 4.470 -0.002 0.000 0.279 48 S C 1.251 175.827 174.600 -0.041 0.000 1.201 48 S CA -0.159 58.006 58.200 -0.059 0.000 1.053 48 S CB 0.246 63.437 63.200 -0.014 0.000 0.953 48 S HN 0.418 nan 8.310 nan 0.000 0.488 49 A N 4.938 127.733 122.820 -0.043 0.000 2.014 49 A HA 0.051 4.370 4.320 -0.002 0.000 0.218 49 A C 2.142 179.705 177.584 -0.033 0.000 1.163 49 A CA 1.284 53.298 52.037 -0.038 0.000 0.652 49 A CB -0.918 18.063 19.000 -0.031 0.000 0.808 49 A HN 1.323 nan 8.150 nan 0.000 0.449 50 V N -0.412 119.488 119.914 -0.023 0.000 2.427 50 V HA -0.112 4.007 4.120 -0.002 0.000 0.248 50 V C 2.491 178.572 176.094 -0.022 0.000 1.051 50 V CA 2.328 64.618 62.300 -0.017 0.000 1.048 50 V CB -0.802 31.017 31.823 -0.006 0.000 0.666 50 V HN 0.536 nan 8.190 nan 0.000 0.456 51 A N 0.818 123.628 122.820 -0.018 0.000 1.877 51 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 51 A C 2.453 180.016 177.584 -0.036 0.000 1.186 51 A CA 2.059 54.086 52.037 -0.017 0.000 0.620 51 A CB -0.829 18.170 19.000 -0.001 0.000 0.822 51 A HN 0.678 nan 8.150 nan 0.000 0.443 52 R N 0.033 120.506 120.500 -0.044 0.000 2.083 52 R HA -0.142 4.197 4.340 -0.002 0.000 0.237 52 R C 2.179 178.408 176.300 -0.119 0.000 1.137 52 R CA 2.125 58.181 56.100 -0.074 0.000 0.951 52 R CB -0.449 29.808 30.300 -0.071 0.000 0.851 52 R HN 0.448 nan 8.270 nan 0.000 0.434 53 S N 1.086 116.718 115.700 -0.114 0.000 2.400 53 S HA -0.145 4.324 4.470 -0.002 0.000 0.232 53 S C 1.719 176.255 174.600 -0.106 0.000 1.025 53 S CA 1.073 59.186 58.200 -0.146 0.000 0.993 53 S CB -0.347 62.805 63.200 -0.081 0.000 0.808 53 S HN 0.283 nan 8.310 nan 0.000 0.478 54 L N 1.750 122.935 121.223 -0.064 0.000 2.042 54 L HA -0.090 4.249 4.340 -0.002 0.000 0.210 54 L C 2.098 178.939 176.870 -0.048 0.000 1.076 54 L CA 1.849 56.664 54.840 -0.041 0.000 0.749 54 L CB -0.455 41.588 42.059 -0.026 0.000 0.893 54 L HN 0.114 nan 8.230 nan 0.000 0.432 55 K N -0.935 119.428 120.400 -0.063 0.000 2.029 55 K HA -0.013 4.306 4.320 -0.002 0.000 0.205 55 K C 1.924 178.477 176.600 -0.079 0.000 1.042 55 K CA 1.523 57.774 56.287 -0.059 0.000 0.949 55 K CB -0.381 32.085 32.500 -0.056 0.000 0.740 55 K HN 0.389 nan 8.250 nan 0.000 0.442 56 V N -0.408 119.423 119.914 -0.139 0.000 3.078 56 V HA -0.064 4.055 4.120 -0.002 0.000 0.265 56 V C 0.148 176.134 176.094 -0.180 0.000 1.122 56 V CA 1.318 63.508 62.300 -0.184 0.000 1.141 56 V CB -1.009 30.610 31.823 -0.339 0.000 0.735 56 V HN 0.506 nan 8.190 nan 0.000 0.498 57 N N 1.399 120.005 118.700 -0.156 0.000 2.783 57 N HA -0.193 4.546 4.740 -0.002 0.000 0.247 57 N C -0.172 175.356 175.510 0.031 0.000 1.089 57 N CA 1.240 54.260 53.050 -0.050 0.000 0.690 57 N CB -1.742 36.754 38.487 0.016 0.000 0.991 57 N HN 1.147 nan 8.380 nan 0.000 0.552 58 H N -4.121 114.958 119.070 0.015 0.000 3.121 58 H HA 0.351 4.907 4.556 -0.000 0.000 0.337 58 H C 0.362 175.690 175.328 0.001 0.000 1.198 58 H CA -0.172 55.889 56.048 0.020 0.000 1.274 58 H CB 0.545 30.321 29.762 0.024 0.000 1.954 58 H HN 0.064 nan 8.280 nan 0.000 0.531 59 T N -0.957 113.710 114.554 0.188 0.000 3.037 59 T HA 0.052 4.401 4.350 -0.002 0.000 0.251 59 T C 0.829 175.582 174.700 0.088 0.000 1.079 59 T CA 0.234 62.394 62.100 0.100 0.000 1.067 59 T CB -0.135 68.783 68.868 0.082 0.000 0.948 59 T HN 0.619 nan 8.240 nan 0.000 0.496 60 K N 1.445 121.902 120.400 0.095 0.000 3.096 60 K HA -0.150 4.169 4.320 -0.002 0.000 0.266 60 K C -0.394 176.128 176.600 -0.129 0.000 1.043 60 K CA 0.781 56.897 56.287 -0.285 0.000 0.758 60 K CB -1.987 30.335 32.500 -0.297 0.000 1.260 60 K HN 0.813 nan 8.250 nan 0.000 0.481 61 S N -0.213 115.575 115.700 0.148 0.000 2.548 61 S HA 0.763 5.232 4.470 -0.002 0.000 0.276 61 S C -0.593 174.161 174.600 0.257 0.000 1.129 61 S CA -0.665 57.655 58.200 0.200 0.000 0.931 61 S CB 1.511 64.774 63.200 0.106 0.000 1.068 61 S HN 0.661 nan 8.310 nan 0.000 0.480 62 I N 0.858 121.574 120.570 0.243 0.000 2.646 62 I HA 0.945 5.114 4.170 -0.002 0.000 0.299 62 I C -0.031 176.134 176.117 0.080 0.000 1.036 62 I CA -0.488 60.904 61.300 0.154 0.000 1.074 62 I CB 1.832 39.914 38.000 0.138 0.000 1.258 62 I HN 0.819 nan 8.210 nan 0.000 0.430 63 G N 5.952 114.770 108.800 0.029 0.000 2.368 63 G HA2 0.576 4.535 3.960 -0.002 0.000 0.320 63 G HA3 0.576 4.535 3.960 -0.002 0.000 0.320 63 G C -1.500 173.365 174.900 -0.059 0.000 1.158 63 G CA -0.527 44.563 45.100 -0.017 0.000 0.912 63 G HN 0.708 nan 8.290 nan 0.000 0.456 64 L N 4.022 125.190 121.223 -0.092 0.000 2.277 64 L HA 0.527 4.866 4.340 -0.002 0.000 0.284 64 L C -0.706 176.035 176.870 -0.215 0.000 1.028 64 L CA -1.441 53.319 54.840 -0.132 0.000 0.835 64 L CB 1.294 43.281 42.059 -0.120 0.000 1.215 64 L HN 0.333 nan 8.230 nan 0.000 0.425 65 L N 5.965 127.059 121.223 -0.215 0.000 2.358 65 L HA 0.702 5.041 4.340 -0.002 0.000 0.274 65 L C 0.262 176.960 176.870 -0.288 0.000 1.136 65 L CA 0.024 54.699 54.840 -0.274 0.000 0.970 65 L CB -0.122 41.820 42.059 -0.196 0.000 1.314 65 L HN 0.770 nan 8.230 nan 0.000 0.427 66 A N 3.027 125.626 122.820 -0.368 0.000 2.274 66 A HA 0.625 4.944 4.320 -0.002 0.000 0.297 66 A C 1.040 178.313 177.584 -0.518 0.000 1.191 66 A CA 0.216 51.991 52.037 -0.437 0.000 0.889 66 A CB 0.385 19.094 19.000 -0.485 0.000 1.294 66 A HN 0.631 nan 8.150 nan 0.000 0.506 67 T N -0.463 113.665 114.554 -0.710 0.000 3.004 67 T HA 0.278 4.626 4.350 -0.002 0.000 0.243 67 T C 0.627 174.728 174.700 -0.998 0.000 1.020 67 T CA 1.295 62.967 62.100 -0.714 0.000 1.145 67 T CB -0.110 68.367 68.868 -0.651 0.000 0.876 67 T HN 1.163 nan 8.240 nan 0.000 0.449 68 S N -0.077 114.979 115.700 -1.072 0.000 2.552 68 S HA 0.431 4.900 4.470 -0.002 0.000 0.272 68 S C 0.006 174.296 174.600 -0.517 0.000 1.150 68 S CA -0.042 57.560 58.200 -0.996 0.000 0.849 68 S CB 1.501 64.103 63.200 -0.995 0.000 1.113 68 S HN 0.153 nan 8.310 nan 0.000 0.458 69 S N 1.142 116.683 115.700 -0.266 0.000 2.603 69 S HA 0.280 4.749 4.470 -0.002 0.000 0.232 69 S C 1.078 175.702 174.600 0.039 0.000 1.016 69 S CA -0.148 57.999 58.200 -0.090 0.000 0.976 69 S CB 0.181 63.320 63.200 -0.102 0.000 0.921 69 S HN 0.678 nan 8.310 nan 0.000 0.516 70 E N 2.581 122.832 120.200 0.085 0.000 2.046 70 E HA 0.152 4.501 4.350 -0.002 0.000 0.190 70 E C 0.952 177.635 176.600 0.138 0.000 0.982 70 E CA 0.598 57.072 56.400 0.125 0.000 0.800 70 E CB -0.242 29.559 29.700 0.168 0.000 0.756 70 E HN 0.623 nan 8.360 nan 0.000 0.449 71 A N 1.147 124.081 122.820 0.190 0.000 2.573 71 A HA 0.122 4.441 4.320 -0.002 0.000 0.250 71 A C 1.449 179.096 177.584 0.104 0.000 1.049 71 A CA 0.778 52.914 52.037 0.164 0.000 0.767 71 A CB 0.064 19.186 19.000 0.204 0.000 0.965 71 A HN 0.358 nan 8.150 nan 0.000 0.514 72 A N 3.369 126.235 122.820 0.077 0.000 1.894 72 A HA -0.266 4.052 4.320 -0.002 0.000 0.220 72 A C 1.956 179.554 177.584 0.024 0.000 1.237 72 A CA 2.475 54.550 52.037 0.063 0.000 0.660 72 A CB -1.308 17.746 19.000 0.090 0.000 0.835 72 A HN 1.430 nan 8.150 nan 0.000 0.461 73 Y N -0.511 119.675 120.300 -0.190 0.000 2.014 73 Y HA -0.283 4.266 4.550 -0.002 0.000 0.270 73 Y C 2.120 177.869 175.900 -0.252 0.000 1.145 73 Y CA 2.283 60.196 58.100 -0.312 0.000 1.106 73 Y CB -0.890 37.212 38.460 -0.596 0.000 0.968 73 Y HN 0.281 nan 8.280 nan 0.000 0.484 74 F N 0.195 120.094 119.950 -0.084 0.000 2.091 74 F HA -0.250 4.276 4.527 -0.002 0.000 0.299 74 F C 2.712 178.406 175.800 -0.176 0.000 1.103 74 F CA 1.364 59.250 58.000 -0.191 0.000 1.228 74 F CB -1.633 37.299 39.000 -0.113 0.000 0.984 74 F HN 0.206 nan 8.300 nan 0.000 0.477 75 A N 0.120 122.995 122.820 0.090 0.000 1.917 75 A HA -0.244 4.074 4.320 -0.002 0.000 0.219 75 A C 2.161 179.727 177.584 -0.029 0.000 1.182 75 A CA 2.036 54.089 52.037 0.026 0.000 0.633 75 A CB -0.843 18.179 19.000 0.036 0.000 0.819 75 A HN 0.526 nan 8.150 nan 0.000 0.448 76 E N -0.287 119.874 120.200 -0.064 0.000 2.077 76 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 76 E C 1.966 178.499 176.600 -0.111 0.000 0.989 76 E CA 1.160 57.511 56.400 -0.082 0.000 0.800 76 E CB -0.378 29.270 29.700 -0.088 0.000 0.746 76 E HN 0.705 nan 8.360 nan 0.000 0.452 77 I N 1.249 121.719 120.570 -0.167 0.000 2.127 77 I HA -0.297 3.871 4.170 -0.002 0.000 0.241 77 I C 2.567 178.622 176.117 -0.103 0.000 1.075 77 I CA 1.202 62.407 61.300 -0.159 0.000 1.334 77 I CB -0.270 37.607 38.000 -0.205 0.000 1.040 77 I HN 0.073 nan 8.210 nan 0.000 0.405 78 I N 0.500 121.020 120.570 -0.083 0.000 2.151 78 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 78 I C 2.579 178.651 176.117 -0.076 0.000 1.080 78 I CA 1.582 62.835 61.300 -0.078 0.000 1.339 78 I CB -0.389 37.569 38.000 -0.070 0.000 1.039 78 I HN 0.272 nan 8.210 nan 0.000 0.409 79 E N 0.446 120.606 120.200 -0.066 0.000 2.209 79 E HA -0.256 4.093 4.350 -0.002 0.000 0.196 79 E C 2.167 178.723 176.600 -0.073 0.000 0.993 79 E CA 1.150 57.512 56.400 -0.063 0.000 0.819 79 E CB 0.021 29.691 29.700 -0.050 0.000 0.745 79 E HN 0.557 nan 8.360 nan 0.000 0.477 80 A N 0.268 123.040 122.820 -0.079 0.000 1.854 80 A HA -0.100 4.219 4.320 -0.002 0.000 0.214 80 A C 2.399 179.913 177.584 -0.117 0.000 1.192 80 A CA 0.921 52.907 52.037 -0.085 0.000 0.611 80 A CB -0.674 18.279 19.000 -0.079 0.000 0.832 80 A HN 0.147 nan 8.150 nan 0.000 0.442 81 V N 1.195 121.038 119.914 -0.117 0.000 2.252 81 V HA -0.358 3.761 4.120 -0.002 0.000 0.249 81 V C 2.716 178.681 176.094 -0.215 0.000 1.056 81 V CA 2.798 65.005 62.300 -0.155 0.000 1.022 81 V CB -0.993 30.774 31.823 -0.093 0.000 0.641 81 V HN 0.932 nan 8.190 nan 0.000 0.445 82 E N 0.623 120.744 120.200 -0.132 0.000 2.130 82 E HA -0.282 4.067 4.350 -0.002 0.000 0.196 82 E C 2.058 178.600 176.600 -0.097 0.000 0.998 82 E CA 1.944 58.284 56.400 -0.100 0.000 0.806 82 E CB -0.441 29.221 29.700 -0.062 0.000 0.738 82 E HN 0.531 nan 8.360 nan 0.000 0.459 83 K N 0.101 120.439 120.400 -0.104 0.000 2.063 83 K HA -0.105 4.213 4.320 -0.002 0.000 0.208 83 K C 2.037 178.572 176.600 -0.110 0.000 1.048 83 K CA 1.403 57.657 56.287 -0.054 0.000 0.928 83 K CB -0.237 32.230 32.500 -0.055 0.000 0.713 83 K HN 0.266 nan 8.250 nan 0.000 0.442 84 N N 0.709 119.221 118.700 -0.312 0.000 2.188 84 N HA -0.119 4.620 4.740 -0.002 0.000 0.184 84 N C 1.937 176.930 175.510 -0.862 0.000 1.018 84 N CA 0.963 53.660 53.050 -0.589 0.000 0.858 84 N CB -0.289 37.721 38.487 -0.795 0.000 0.989 84 N HN 0.214 nan 8.380 nan 0.000 0.426 85 C N 0.412 119.276 119.300 -0.727 0.000 2.453 85 C HA -0.054 4.405 4.460 -0.002 0.000 0.277 85 C C 2.528 177.532 174.990 0.022 0.000 1.262 85 C CA -0.062 58.778 59.018 -0.297 0.000 1.718 85 C CB -1.433 26.291 27.740 -0.026 0.000 2.031 85 C HN 0.358 nan 8.230 nan 0.000 0.480 86 F N 2.786 122.676 119.950 -0.099 0.000 2.161 86 F HA -0.233 4.293 4.527 -0.002 0.000 0.300 86 F C 2.451 178.247 175.800 -0.007 0.000 1.089 86 F CA 2.288 60.269 58.000 -0.031 0.000 1.282 86 F CB -0.471 38.502 39.000 -0.045 0.000 1.010 86 F HN 0.384 nan 8.300 nan 0.000 0.485 87 Q N -0.035 119.706 119.800 -0.100 0.000 2.378 87 Q HA -0.034 4.305 4.340 -0.002 0.000 0.205 87 Q C 0.736 176.667 176.000 -0.116 0.000 0.954 87 Q CA 1.205 56.903 55.803 -0.174 0.000 0.901 87 Q CB -0.498 28.223 28.738 -0.028 0.000 0.981 87 Q HN 0.160 nan 8.270 nan 0.000 0.483 88 K N 0.132 120.541 120.400 0.014 0.000 2.593 88 K HA 0.358 4.677 4.320 -0.002 0.000 0.208 88 K C 0.642 177.371 176.600 0.216 0.000 1.051 88 K CA 0.240 56.630 56.287 0.172 0.000 1.111 88 K CB 0.596 33.323 32.500 0.377 0.000 0.849 88 K HN 0.375 nan 8.250 nan 0.000 0.479 89 G N 1.082 109.872 108.800 -0.017 0.000 2.196 89 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.268 89 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.268 89 G C -0.013 174.850 174.900 -0.062 0.000 0.975 89 G CA 0.484 45.530 45.100 -0.090 0.000 0.648 89 G HN 0.327 nan 8.290 nan 0.000 0.538 90 Y N 0.464 120.805 120.300 0.068 0.000 2.379 90 Y HA 0.546 5.095 4.550 -0.001 0.000 0.337 90 Y C 1.261 177.220 175.900 0.099 0.000 1.238 90 Y CA 0.450 58.619 58.100 0.115 0.000 1.405 90 Y CB 0.974 39.574 38.460 0.232 0.000 1.310 90 Y HN 0.020 nan 8.280 nan 0.000 0.569 91 T N 4.323 119.002 114.554 0.209 0.000 2.824 91 T HA 0.410 4.758 4.350 -0.002 0.000 0.280 91 T C -1.195 173.596 174.700 0.151 0.000 0.995 91 T CA -0.724 61.463 62.100 0.145 0.000 1.009 91 T CB 0.341 69.262 68.868 0.088 0.000 0.955 91 T HN 0.384 nan 8.240 nan 0.000 0.452 92 L N 6.183 127.469 121.223 0.104 0.000 2.296 92 L HA 0.591 4.930 4.340 -0.002 0.000 0.286 92 L C -0.986 175.906 176.870 0.037 0.000 1.023 92 L CA -0.650 54.231 54.840 0.070 0.000 0.812 92 L CB 0.985 43.066 42.059 0.037 0.000 1.223 92 L HN 0.675 nan 8.230 nan 0.000 0.421 93 I N 6.068 126.653 120.570 0.025 0.000 2.330 93 I HA 0.190 4.359 4.170 -0.002 0.000 0.289 93 I C -0.447 175.642 176.117 -0.048 0.000 1.001 93 I CA -0.780 60.524 61.300 0.006 0.000 1.193 93 I CB 1.936 39.951 38.000 0.025 0.000 1.345 93 I HN 0.410 nan 8.210 nan 0.000 0.461 94 L N 7.026 128.211 121.223 -0.064 0.000 2.276 94 L HA 0.759 5.097 4.340 -0.002 0.000 0.286 94 L C 0.013 176.738 176.870 -0.243 0.000 1.061 94 L CA 0.151 54.910 54.840 -0.134 0.000 0.807 94 L CB 1.192 43.193 42.059 -0.097 0.000 1.177 94 L HN 0.599 nan 8.230 nan 0.000 0.429 95 G N 3.861 112.397 108.800 -0.440 0.000 2.707 95 G HA2 0.434 4.393 3.960 -0.002 0.000 0.299 95 G HA3 0.434 4.393 3.960 -0.002 0.000 0.299 95 G C -1.295 173.128 174.900 -0.795 0.000 1.442 95 G CA -0.733 43.796 45.100 -0.952 0.000 1.009 95 G HN 0.726 nan 8.290 nan 0.000 0.515 96 N N 1.112 119.477 118.700 -0.558 0.000 2.425 96 N HA 0.475 5.214 4.740 -0.002 0.000 0.268 96 N C 0.750 176.153 175.510 -0.179 0.000 0.991 96 N CA -0.439 52.345 53.050 -0.443 0.000 0.931 96 N CB 2.254 40.472 38.487 -0.448 0.000 1.130 96 N HN 0.520 nan 8.380 nan 0.000 0.493 97 A N 2.056 124.735 122.820 -0.235 0.000 2.348 97 A HA 0.112 4.430 4.320 -0.002 0.000 0.224 97 A C -0.029 177.643 177.584 0.147 0.000 1.227 97 A CA -0.470 51.603 52.037 0.060 0.000 0.885 97 A CB -0.600 18.406 19.000 0.010 0.000 0.933 97 A HN 1.002 nan 8.150 nan 0.000 0.506 98 W N -0.407 120.879 121.300 -0.024 0.000 5.692 98 W HA -0.299 4.359 4.660 -0.002 0.000 0.371 98 W C 0.563 177.078 176.519 -0.007 0.000 1.354 98 W CA 0.883 58.222 57.345 -0.010 0.000 0.955 98 W CB -2.479 26.990 29.460 0.015 0.000 2.465 98 W HN 0.688 nan 8.180 nan 0.000 1.554 99 N N -1.024 117.721 118.700 0.076 0.000 2.747 99 N HA -0.285 4.454 4.740 -0.002 0.000 0.249 99 N C -0.418 175.145 175.510 0.087 0.000 1.107 99 N CA 0.923 54.006 53.050 0.054 0.000 0.707 99 N CB -0.732 37.807 38.487 0.086 0.000 1.054 99 N HN 0.420 nan 8.380 nan 0.000 0.555 100 N N 0.688 119.456 118.700 0.114 0.000 2.476 100 N HA 0.217 4.956 4.740 -0.002 0.000 0.257 100 N C 0.784 176.338 175.510 0.073 0.000 0.970 100 N CA -0.736 52.375 53.050 0.102 0.000 0.938 100 N CB 0.874 39.440 38.487 0.133 0.000 1.144 100 N HN 0.000 nan 8.380 nan 0.000 0.500 101 L N 2.807 124.061 121.223 0.052 0.000 2.010 101 L HA -0.193 4.145 4.340 -0.002 0.000 0.219 101 L C 1.748 178.649 176.870 0.051 0.000 1.077 101 L CA 1.927 56.794 54.840 0.046 0.000 0.773 101 L CB -0.843 41.242 42.059 0.044 0.000 0.892 101 L HN 0.675 nan 8.230 nan 0.000 0.436 102 E N -0.473 119.756 120.200 0.048 0.000 2.070 102 E HA -0.285 4.064 4.350 -0.002 0.000 0.197 102 E C 2.275 178.900 176.600 0.042 0.000 1.004 102 E CA 1.480 57.904 56.400 0.040 0.000 0.805 102 E CB -0.220 29.498 29.700 0.030 0.000 0.744 102 E HN 0.392 nan 8.360 nan 0.000 0.451 103 K N 0.880 121.319 120.400 0.064 0.000 2.097 103 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 103 K C 2.260 178.938 176.600 0.129 0.000 1.049 103 K CA 1.423 57.763 56.287 0.090 0.000 0.933 103 K CB 0.046 32.648 32.500 0.171 0.000 0.717 103 K HN 0.194 nan 8.250 nan 0.000 0.442 104 Q N 0.036 119.897 119.800 0.102 0.000 2.083 104 Q HA -0.210 4.129 4.340 -0.002 0.000 0.198 104 Q C 2.096 178.136 176.000 0.067 0.000 0.969 104 Q CA 1.538 57.392 55.803 0.085 0.000 0.838 104 Q CB -0.508 28.247 28.738 0.027 0.000 0.900 104 Q HN 0.351 nan 8.270 nan 0.000 0.436 105 R N 1.382 121.918 120.500 0.059 0.000 2.105 105 R HA -0.088 4.251 4.340 -0.002 0.000 0.239 105 R C 2.245 178.573 176.300 0.047 0.000 1.135 105 R CA 1.470 57.607 56.100 0.063 0.000 0.967 105 R CB -0.585 29.758 30.300 0.073 0.000 0.861 105 R HN 0.225 nan 8.270 nan 0.000 0.442 106 A N 0.427 123.262 122.820 0.026 0.000 1.855 106 A HA -0.134 4.185 4.320 -0.002 0.000 0.215 106 A C 1.953 179.526 177.584 -0.019 0.000 1.191 106 A CA 1.169 53.192 52.037 -0.025 0.000 0.613 106 A CB -0.873 18.067 19.000 -0.099 0.000 0.829 106 A HN 0.480 nan 8.150 nan 0.000 0.442 107 Y N -0.802 119.483 120.300 -0.026 0.000 2.200 107 Y HA -0.125 4.424 4.550 -0.002 0.000 0.290 107 Y C 2.233 178.082 175.900 -0.084 0.000 1.137 107 Y CA 1.098 59.172 58.100 -0.043 0.000 1.163 107 Y CB -0.390 38.039 38.460 -0.051 0.000 0.988 107 Y HN 0.208 nan 8.280 nan 0.000 0.518 108 L N -0.422 120.823 121.223 0.036 0.000 2.043 108 L HA -0.252 4.087 4.340 -0.002 0.000 0.212 108 L C 2.710 179.468 176.870 -0.186 0.000 1.075 108 L CA 2.290 57.015 54.840 -0.191 0.000 0.752 108 L CB -1.488 40.353 42.059 -0.363 0.000 0.891 108 L HN 0.348 nan 8.230 nan 0.000 0.432 109 S N -1.187 114.493 115.700 -0.033 0.000 2.371 109 S HA -0.190 4.279 4.470 -0.002 0.000 0.224 109 S C 1.938 176.575 174.600 0.061 0.000 1.029 109 S CA 1.055 59.299 58.200 0.074 0.000 0.978 109 S CB -0.316 62.953 63.200 0.116 0.000 0.833 109 S HN 0.442 nan 8.310 nan 0.000 0.466 110 M N 0.156 119.782 119.600 0.044 0.000 2.539 110 M HA 0.039 4.518 4.480 -0.002 0.000 0.261 110 M C 2.067 178.408 176.300 0.068 0.000 1.069 110 M CA 1.083 56.413 55.300 0.049 0.000 1.081 110 M CB -0.531 32.090 32.600 0.034 0.000 1.412 110 M HN 0.435 nan 8.290 nan 0.000 0.482 111 M N -0.724 118.909 119.600 0.055 0.000 2.429 111 M HA 0.063 4.542 4.480 -0.002 0.000 0.265 111 M C 2.487 178.818 176.300 0.051 0.000 1.120 111 M CA 0.836 56.160 55.300 0.041 0.000 1.173 111 M CB -0.179 32.423 32.600 0.004 0.000 1.343 111 M HN 0.323 nan 8.290 nan 0.000 0.464 112 A N 0.671 123.533 122.820 0.069 0.000 1.858 112 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 112 A C 1.964 179.631 177.584 0.137 0.000 1.190 112 A CA 1.665 53.795 52.037 0.154 0.000 0.617 112 A CB -0.864 18.324 19.000 0.314 0.000 0.827 112 A HN 0.558 nan 8.150 nan 0.000 0.443 113 Q N -0.344 119.527 119.800 0.118 0.000 2.112 113 Q HA -0.190 4.149 4.340 -0.002 0.000 0.206 113 Q C 1.700 177.743 176.000 0.072 0.000 0.987 113 Q CA 1.544 57.400 55.803 0.088 0.000 0.858 113 Q CB -0.289 28.492 28.738 0.072 0.000 0.905 113 Q HN 0.515 nan 8.270 nan 0.000 0.420 114 K N 0.390 120.831 120.400 0.068 0.000 2.555 114 K HA -0.009 4.310 4.320 -0.002 0.000 0.193 114 K C -0.105 176.535 176.600 0.066 0.000 1.032 114 K CA 0.089 56.412 56.287 0.060 0.000 1.004 114 K CB 0.266 32.801 32.500 0.058 0.000 0.804 114 K HN 0.069 nan 8.250 nan 0.000 0.496 115 R N 0.105 120.653 120.500 0.080 0.000 3.264 115 R HA -0.123 4.216 4.340 -0.002 0.000 0.251 115 R C -0.172 176.181 176.300 0.089 0.000 0.971 115 R CA 0.502 56.656 56.100 0.090 0.000 0.658 115 R CB -3.006 27.341 30.300 0.079 0.000 1.095 115 R HN 0.209 nan 8.270 nan 0.000 0.443 116 V N -1.837 118.125 119.914 0.080 0.000 2.740 116 V HA 0.080 4.199 4.120 -0.002 0.000 0.303 116 V C 1.661 177.811 176.094 0.093 0.000 1.054 116 V CA -0.102 62.249 62.300 0.085 0.000 1.106 116 V CB 1.002 32.861 31.823 0.060 0.000 0.957 116 V HN 0.135 nan 8.190 nan 0.000 0.486 117 D N 3.129 123.607 120.400 0.130 0.000 2.149 117 D HA 0.122 4.761 4.640 -0.002 0.000 0.198 117 D C 0.838 177.168 176.300 0.050 0.000 0.990 117 D CA 2.091 56.167 54.000 0.128 0.000 0.839 117 D CB 0.020 40.959 40.800 0.232 0.000 0.948 117 D HN 1.001 nan 8.370 nan 0.000 0.460 118 G N -0.956 107.855 108.800 0.019 0.000 2.660 118 G HA2 0.494 4.453 3.960 -0.002 0.000 0.290 118 G HA3 0.494 4.453 3.960 -0.002 0.000 0.290 118 G C -2.053 172.823 174.900 -0.039 0.000 1.432 118 G CA -0.542 44.534 45.100 -0.040 0.000 0.807 118 G HN 0.021 nan 8.290 nan 0.000 0.485 119 L N 0.265 121.451 121.223 -0.062 0.000 2.356 119 L HA 0.698 5.037 4.340 -0.002 0.000 0.277 119 L C -1.117 175.701 176.870 -0.086 0.000 0.996 119 L CA -1.075 53.723 54.840 -0.070 0.000 0.822 119 L CB 1.719 43.732 42.059 -0.077 0.000 1.256 119 L HN 0.347 nan 8.230 nan 0.000 0.413 120 L N 5.813 126.985 121.223 -0.084 0.000 2.276 120 L HA 0.510 4.849 4.340 -0.002 0.000 0.286 120 L C -0.559 176.241 176.870 -0.117 0.000 1.024 120 L CA -0.274 54.509 54.840 -0.096 0.000 0.826 120 L CB 1.573 43.591 42.059 -0.068 0.000 1.211 120 L HN 0.257 nan 8.230 nan 0.000 0.422 121 V N 5.848 125.682 119.914 -0.133 0.000 2.370 121 V HA 0.469 4.588 4.120 -0.002 0.000 0.283 121 V C 0.223 176.262 176.094 -0.092 0.000 1.023 121 V CA -0.371 61.862 62.300 -0.112 0.000 0.857 121 V CB 1.516 33.295 31.823 -0.073 0.000 0.985 121 V HN 0.785 nan 8.190 nan 0.000 0.443 122 M N 5.301 124.851 119.600 -0.083 0.000 2.353 122 M HA 0.315 4.793 4.480 -0.002 0.000 0.218 122 M C -0.201 176.055 176.300 -0.073 0.000 1.044 122 M CA -0.193 55.081 55.300 -0.042 0.000 0.615 122 M CB 0.491 33.028 32.600 -0.104 0.000 1.531 122 M HN 0.672 nan 8.290 nan 0.000 0.378 123 C N 0.245 119.562 119.300 0.029 0.000 2.754 123 C HA 0.307 4.765 4.460 -0.002 0.000 0.276 123 C C 1.836 176.763 174.990 -0.104 0.000 1.264 123 C CA 0.407 59.303 59.018 -0.203 0.000 1.700 123 C CB -1.194 26.223 27.740 -0.538 0.000 1.885 123 C HN 1.089 nan 8.230 nan 0.000 0.607 124 S N 0.575 116.393 115.700 0.195 0.000 3.953 124 S HA -0.235 4.234 4.470 -0.002 0.000 0.305 124 S C 0.010 174.799 174.600 0.316 0.000 1.776 124 S CA 2.022 60.380 58.200 0.264 0.000 4.019 124 S CB -0.817 62.491 63.200 0.180 0.000 0.665 124 S HN 0.848 nan 8.310 nan 0.000 0.461 125 E N 0.010 120.278 120.200 0.113 0.000 2.183 125 E HA 0.495 4.844 4.350 -0.002 0.000 0.271 125 E C -1.534 175.069 176.600 0.006 0.000 0.919 125 E CA -0.355 56.147 56.400 0.171 0.000 0.781 125 E CB 1.102 30.871 29.700 0.115 0.000 1.140 125 E HN 0.439 nan 8.360 nan 0.000 0.402 126 Y N 1.861 122.254 120.300 0.155 0.000 2.842 126 Y HA 0.293 4.842 4.550 -0.002 0.000 0.334 126 Y C -2.231 173.724 175.900 0.093 0.000 1.019 126 Y CA -2.647 55.552 58.100 0.166 0.000 1.258 126 Y CB 0.458 39.087 38.460 0.282 0.000 1.106 126 Y HN 0.400 nan 8.280 nan 0.000 0.545 127 P HA 0.100 nan 4.420 nan 0.000 0.276 127 P C 1.125 178.501 177.300 0.127 0.000 1.244 127 P CA -0.353 62.814 63.100 0.112 0.000 0.801 127 P CB 1.226 32.972 31.700 0.076 0.000 1.006 128 E N 1.704 121.961 120.200 0.095 0.000 2.097 128 E HA -0.181 4.168 4.350 -0.002 0.000 0.196 128 E C -0.833 175.831 176.600 0.106 0.000 1.000 128 E CA 2.117 58.575 56.400 0.097 0.000 0.804 128 E CB -1.628 28.111 29.700 0.065 0.000 0.740 128 E HN 0.384 nan 8.360 nan 0.000 0.454 129 P HA -0.154 nan 4.420 nan 0.000 0.218 129 P C 1.592 178.955 177.300 0.104 0.000 1.148 129 P CA 0.897 64.046 63.100 0.082 0.000 0.822 129 P CB -0.094 31.645 31.700 0.064 0.000 0.784 130 L N -1.464 119.831 121.223 0.120 0.000 2.127 130 L HA -0.038 4.301 4.340 -0.002 0.000 0.203 130 L C 1.907 178.917 176.870 0.233 0.000 1.080 130 L CA 1.315 56.237 54.840 0.137 0.000 0.768 130 L CB -1.032 41.072 42.059 0.075 0.000 0.924 130 L HN -0.051 nan 8.230 nan 0.000 0.444 131 L N 0.866 122.258 121.223 0.282 0.000 2.042 131 L HA -0.144 4.195 4.340 -0.002 0.000 0.210 131 L C 2.898 179.953 176.870 0.308 0.000 1.076 131 L CA 1.998 57.067 54.840 0.382 0.000 0.749 131 L CB -1.348 40.894 42.059 0.305 0.000 0.893 131 L HN 0.288 nan 8.230 nan 0.000 0.432 132 A N -1.381 121.553 122.820 0.189 0.000 1.883 132 A HA -0.277 4.042 4.320 -0.002 0.000 0.217 132 A C 2.372 180.021 177.584 0.108 0.000 1.186 132 A CA 2.143 54.247 52.037 0.111 0.000 0.624 132 A CB -0.511 18.538 19.000 0.081 0.000 0.822 132 A HN 0.397 nan 8.150 nan 0.000 0.444 133 M N -0.716 118.976 119.600 0.154 0.000 2.086 133 M HA -0.123 4.356 4.480 -0.002 0.000 0.261 133 M C 2.120 178.595 176.300 0.292 0.000 1.067 133 M CA 1.436 56.858 55.300 0.204 0.000 1.116 133 M CB -0.415 32.300 32.600 0.193 0.000 1.348 133 M HN 0.437 nan 8.290 nan 0.000 0.407 134 L N -0.377 121.017 121.223 0.284 0.000 2.021 134 L HA -0.301 4.038 4.340 -0.002 0.000 0.215 134 L C 2.384 179.404 176.870 0.250 0.000 1.074 134 L CA 1.805 56.856 54.840 0.353 0.000 0.760 134 L CB -0.731 41.627 42.059 0.499 0.000 0.889 134 L HN 0.397 nan 8.230 nan 0.000 0.433 135 E N 0.300 120.449 120.200 -0.086 0.000 2.085 135 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 135 E C 1.836 178.288 176.600 -0.247 0.000 0.994 135 E CA 1.316 57.337 56.400 -0.631 0.000 0.801 135 E CB 0.037 29.328 29.700 -0.681 0.000 0.743 135 E HN 0.462 nan 8.360 nan 0.000 0.453 136 E N -0.759 119.373 120.200 -0.113 0.000 2.448 136 E HA -0.201 4.148 4.350 -0.002 0.000 0.203 136 E C 0.290 176.625 176.600 -0.443 0.000 1.046 136 E CA 0.722 56.967 56.400 -0.258 0.000 0.871 136 E CB -0.068 29.444 29.700 -0.314 0.000 0.790 136 E HN 0.554 nan 8.360 nan 0.000 0.545 137 Y N -0.073 120.240 120.300 0.021 0.000 2.706 137 Y HA 0.214 4.763 4.550 -0.002 0.000 0.255 137 Y C 1.510 177.288 175.900 -0.203 0.000 1.163 137 Y CA -0.609 57.432 58.100 -0.097 0.000 1.174 137 Y CB 0.224 38.614 38.460 -0.118 0.000 1.200 137 Y HN -0.034 nan 8.280 nan 0.000 0.544 138 R N -0.477 120.055 120.500 0.053 0.000 2.139 138 R HA -0.271 4.067 4.340 -0.002 0.000 0.243 138 R C 1.436 177.777 176.300 0.069 0.000 1.145 138 R CA 2.314 58.471 56.100 0.094 0.000 0.976 138 R CB -1.217 29.117 30.300 0.056 0.000 0.866 138 R HN 0.608 nan 8.270 nan 0.000 0.449 139 H N 0.614 119.724 119.070 0.066 0.000 2.456 139 H HA -0.013 4.542 4.556 -0.002 0.000 0.296 139 H C 0.727 176.105 175.328 0.083 0.000 1.079 139 H CA 0.565 56.648 56.048 0.060 0.000 1.322 139 H CB -0.187 29.594 29.762 0.032 0.000 1.388 139 H HN 0.312 nan 8.280 nan 0.000 0.538 140 I N 2.697 123.004 120.570 -0.440 0.000 2.325 140 I HA 0.278 4.447 4.170 -0.002 0.000 0.291 140 I C -2.577 173.498 176.117 -0.071 0.000 1.019 140 I CA -4.130 57.055 61.300 -0.191 0.000 1.302 140 I CB 0.840 38.711 38.000 -0.215 0.000 1.401 140 I HN -0.059 nan 8.210 nan 0.000 0.485 141 P HA 0.142 nan 4.420 nan 0.000 0.264 141 P C -0.955 176.316 177.300 -0.049 0.000 1.183 141 P CA 0.129 63.212 63.100 -0.029 0.000 0.763 141 P CB 0.359 32.033 31.700 -0.042 0.000 0.807 142 M N 1.987 121.557 119.600 -0.050 0.000 2.490 142 M HA 0.542 5.021 4.480 -0.002 0.000 0.286 142 M C -1.936 174.294 176.300 -0.118 0.000 1.185 142 M CA -1.205 54.049 55.300 -0.078 0.000 0.912 142 M CB 2.361 34.931 32.600 -0.050 0.000 1.744 142 M HN 0.077 nan 8.290 nan 0.000 0.494 143 V N 2.810 122.632 119.914 -0.153 0.000 2.588 143 V HA 0.802 4.921 4.120 -0.002 0.000 0.304 143 V C -1.317 174.608 176.094 -0.282 0.000 1.042 143 V CA -0.488 61.687 62.300 -0.208 0.000 0.877 143 V CB 1.903 33.622 31.823 -0.172 0.000 0.996 143 V HN 1.025 nan 8.190 nan 0.000 0.425 144 V N 8.230 127.865 119.914 -0.466 0.000 2.432 144 V HA 0.411 4.530 4.120 -0.002 0.000 0.275 144 V C 0.758 176.574 176.094 -0.464 0.000 1.043 144 V CA -0.109 61.825 62.300 -0.609 0.000 0.925 144 V CB 1.391 32.463 31.823 -1.253 0.000 0.985 144 V HN 1.012 nan 8.190 nan 0.000 0.466 145 M N 3.196 122.623 119.600 -0.289 0.000 2.453 145 M HA 0.418 4.897 4.480 -0.002 0.000 0.239 145 M C -0.029 176.206 176.300 -0.108 0.000 1.151 145 M CA 0.194 55.392 55.300 -0.170 0.000 0.989 145 M CB -0.324 32.212 32.600 -0.107 0.000 1.548 145 M HN 0.763 nan 8.290 nan 0.000 0.479 146 D N -1.298 119.009 120.400 -0.155 0.000 2.760 146 D HA 0.129 4.768 4.640 -0.002 0.000 0.314 146 D C -0.881 175.487 176.300 0.113 0.000 1.464 146 D CA -0.312 53.696 54.000 0.015 0.000 0.797 146 D CB -0.167 40.714 40.800 0.135 0.000 1.149 146 D HN 0.116 nan 8.370 nan 0.000 0.455 147 W N 0.403 121.626 121.300 -0.129 0.000 2.415 147 W HA 0.681 5.340 4.660 -0.002 0.000 0.355 147 W C 1.544 178.016 176.519 -0.079 0.000 1.161 147 W CA -0.725 56.523 57.345 -0.162 0.000 1.315 147 W CB 1.363 30.679 29.460 -0.240 0.000 1.261 147 W HN 0.015 nan 8.180 nan 0.000 0.636 148 G N 0.277 109.168 108.800 0.151 0.000 2.439 148 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.212 148 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.212 148 G C 0.414 175.344 174.900 0.049 0.000 1.199 148 G CA 0.545 45.694 45.100 0.081 0.000 0.807 148 G HN 0.435 nan 8.290 nan 0.000 0.537 149 E N -0.244 119.957 120.200 0.002 0.000 2.518 149 E HA 0.611 4.960 4.350 -0.002 0.000 0.241 149 E C -0.828 175.775 176.600 0.005 0.000 0.899 149 E CA -0.783 55.605 56.400 -0.021 0.000 0.888 149 E CB 1.025 30.680 29.700 -0.075 0.000 1.426 149 E HN 0.084 nan 8.360 nan 0.000 0.401 150 A N 1.371 124.179 122.820 -0.020 0.000 2.923 150 A HA 0.200 4.519 4.320 -0.002 0.000 0.306 150 A C 0.619 178.094 177.584 -0.182 0.000 1.542 150 A CA -0.515 51.536 52.037 0.024 0.000 1.225 150 A CB -0.141 18.877 19.000 0.031 0.000 1.147 150 A HN 0.445 nan 8.150 nan 0.000 0.542 151 K N 1.039 121.070 120.400 -0.615 0.000 2.107 151 K HA -0.137 4.181 4.320 -0.002 0.000 0.211 151 K C 0.976 177.273 176.600 -0.505 0.000 1.049 151 K CA 2.051 57.755 56.287 -0.972 0.000 0.927 151 K CB -0.271 30.788 32.500 -2.402 0.000 0.714 151 K HN 0.810 nan 8.250 nan 0.000 0.452 152 A N -0.195 122.457 122.820 -0.280 0.000 2.483 152 A HA 0.419 4.738 4.320 -0.002 0.000 0.286 152 A C -0.406 177.106 177.584 -0.119 0.000 1.207 152 A CA -0.160 51.784 52.037 -0.155 0.000 0.764 152 A CB 0.937 19.669 19.000 -0.447 0.000 1.341 152 A HN 0.205 nan 8.150 nan 0.000 0.428 153 D N -1.006 119.352 120.400 -0.070 0.000 2.449 153 D HA 0.032 4.671 4.640 -0.002 0.000 0.210 153 D C 0.502 176.834 176.300 0.054 0.000 1.094 153 D CA 0.536 54.548 54.000 0.020 0.000 0.846 153 D CB -0.137 40.727 40.800 0.107 0.000 1.003 153 D HN 0.472 nan 8.370 nan 0.000 0.504 154 F N 1.796 121.803 119.950 0.093 0.000 2.663 154 F HA 0.458 4.984 4.527 -0.002 0.000 0.299 154 F C -0.111 175.722 175.800 0.055 0.000 1.143 154 F CA -0.510 57.532 58.000 0.071 0.000 1.387 154 F CB -0.275 38.773 39.000 0.080 0.000 1.019 154 F HN -0.324 nan 8.300 nan 0.000 0.523 155 T N -2.250 112.176 114.554 -0.214 0.000 2.787 155 T HA 0.366 4.715 4.350 -0.002 0.000 0.297 155 T C -1.415 173.199 174.700 -0.144 0.000 1.221 155 T CA -0.901 61.084 62.100 -0.192 0.000 1.006 155 T CB 2.148 70.795 68.868 -0.368 0.000 1.328 155 T HN -0.154 nan 8.240 nan 0.000 0.509 156 D N 0.270 120.577 120.400 -0.154 0.000 2.268 156 D HA 0.741 5.380 4.640 -0.002 0.000 0.249 156 D C -0.695 175.499 176.300 -0.177 0.000 1.008 156 D CA -0.234 53.689 54.000 -0.128 0.000 0.939 156 D CB 1.724 42.457 40.800 -0.111 0.000 1.170 156 D HN 0.856 nan 8.370 nan 0.000 0.468 157 A N 0.692 123.439 122.820 -0.122 0.000 2.455 157 A HA 0.563 4.882 4.320 -0.002 0.000 0.300 157 A C -1.314 176.219 177.584 -0.084 0.000 1.040 157 A CA -0.742 51.217 52.037 -0.130 0.000 0.697 157 A CB 1.667 20.642 19.000 -0.042 0.000 1.265 157 A HN 0.326 nan 8.150 nan 0.000 0.407 158 V N 3.848 123.704 119.914 -0.097 0.000 2.417 158 V HA 0.769 4.887 4.120 -0.002 0.000 0.291 158 V C -0.811 175.258 176.094 -0.041 0.000 1.024 158 V CA -0.587 61.675 62.300 -0.064 0.000 0.861 158 V CB 1.049 32.831 31.823 -0.068 0.000 0.985 158 V HN 1.176 nan 8.190 nan 0.000 0.436 159 I N 4.333 124.885 120.570 -0.030 0.000 2.378 159 I HA 0.645 4.814 4.170 -0.002 0.000 0.291 159 I C 0.536 176.630 176.117 -0.039 0.000 0.992 159 I CA -0.175 61.118 61.300 -0.010 0.000 1.154 159 I CB 1.911 39.914 38.000 0.006 0.000 1.315 159 I HN 0.629 nan 8.210 nan 0.000 0.448 160 D N 3.671 124.072 120.400 0.001 0.000 2.347 160 D HA -0.069 4.570 4.640 -0.002 0.000 0.213 160 D C 0.083 176.394 176.300 0.019 0.000 0.985 160 D CA 0.344 54.349 54.000 0.008 0.000 0.879 160 D CB -0.385 40.455 40.800 0.067 0.000 0.919 160 D HN 0.698 nan 8.370 nan 0.000 0.526 161 N N -0.149 118.573 118.700 0.038 0.000 2.758 161 N HA -0.185 4.554 4.740 -0.002 0.000 0.248 161 N C 0.808 176.450 175.510 0.221 0.000 1.076 161 N CA 0.711 53.827 53.050 0.110 0.000 0.696 161 N CB -1.287 37.228 38.487 0.046 0.000 0.979 161 N HN 0.457 nan 8.380 nan 0.000 0.550 162 A N -0.484 122.462 122.820 0.210 0.000 2.070 162 A HA -0.109 4.210 4.320 -0.002 0.000 0.220 162 A C 1.838 179.603 177.584 0.302 0.000 1.159 162 A CA 1.324 53.500 52.037 0.232 0.000 0.656 162 A CB -0.376 18.691 19.000 0.112 0.000 0.800 162 A HN 0.463 nan 8.150 nan 0.000 0.453 163 F N 0.688 120.732 119.950 0.156 0.000 2.149 163 F HA -0.049 4.476 4.527 -0.002 0.000 0.294 163 F C 2.124 178.045 175.800 0.202 0.000 1.095 163 F CA 1.767 59.866 58.000 0.165 0.000 1.276 163 F CB -0.229 38.835 39.000 0.107 0.000 1.023 163 F HN 0.398 nan 8.300 nan 0.000 0.480 164 E N -0.063 120.439 120.200 0.504 0.000 2.204 164 E HA -0.135 4.214 4.350 -0.002 0.000 0.195 164 E C 2.319 179.079 176.600 0.267 0.000 0.990 164 E CA 1.115 57.737 56.400 0.370 0.000 0.821 164 E CB -0.606 29.300 29.700 0.343 0.000 0.750 164 E HN 0.545 nan 8.360 nan 0.000 0.477 165 G N 0.607 109.583 108.800 0.293 0.000 2.414 165 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.215 165 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.215 165 G C 1.551 176.606 174.900 0.258 0.000 1.188 165 G CA 0.688 45.964 45.100 0.293 0.000 0.783 165 G HN 0.417 nan 8.290 nan 0.000 0.537 166 G N 0.039 109.025 108.800 0.310 0.000 2.529 166 G HA2 -0.352 3.606 3.960 -0.002 0.000 0.219 166 G HA3 -0.352 3.606 3.960 -0.002 0.000 0.219 166 G C 1.657 176.569 174.900 0.021 0.000 1.177 166 G CA 1.298 46.524 45.100 0.211 0.000 0.773 166 G HN 0.395 nan 8.290 nan 0.000 0.573 167 Y N 1.073 121.266 120.300 -0.178 0.000 2.114 167 Y HA -0.219 4.330 4.550 -0.002 0.000 0.282 167 Y C 3.060 178.893 175.900 -0.112 0.000 1.165 167 Y CA 2.242 60.229 58.100 -0.189 0.000 1.148 167 Y CB -0.244 38.115 38.460 -0.169 0.000 0.972 167 Y HN 0.182 nan 8.280 nan 0.000 0.504 168 M N -0.678 118.945 119.600 0.039 0.000 2.073 168 M HA -0.297 4.182 4.480 -0.002 0.000 0.258 168 M C 2.501 178.718 176.300 -0.138 0.000 1.070 168 M CA 1.889 57.165 55.300 -0.039 0.000 1.103 168 M CB -0.795 31.804 32.600 -0.002 0.000 1.321 168 M HN 0.415 nan 8.290 nan 0.000 0.405 169 A N 0.730 123.426 122.820 -0.206 0.000 1.865 169 A HA -0.110 4.209 4.320 -0.002 0.000 0.217 169 A C 2.371 179.823 177.584 -0.220 0.000 1.191 169 A CA 2.192 54.038 52.037 -0.319 0.000 0.623 169 A CB -1.722 16.797 19.000 -0.801 0.000 0.826 169 A HN 0.562 nan 8.150 nan 0.000 0.444 170 G N -0.664 107.988 108.800 -0.248 0.000 2.514 170 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.217 170 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.217 170 G C 1.683 176.417 174.900 -0.276 0.000 1.198 170 G CA 1.021 45.939 45.100 -0.305 0.000 0.780 170 G HN 0.390 nan 8.290 nan 0.000 0.565 171 R N -0.433 119.848 120.500 -0.366 0.000 2.113 171 R HA -0.174 4.164 4.340 -0.002 0.000 0.244 171 R C 2.203 178.443 176.300 -0.100 0.000 1.142 171 R CA 1.650 57.573 56.100 -0.294 0.000 0.953 171 R CB -1.361 28.752 30.300 -0.311 0.000 0.860 171 R HN 0.556 nan 8.270 nan 0.000 0.438 172 Y N 1.446 121.646 120.300 -0.166 0.000 2.128 172 Y HA -0.196 4.353 4.550 -0.002 0.000 0.284 172 Y C 2.349 178.222 175.900 -0.045 0.000 1.154 172 Y CA 1.617 59.661 58.100 -0.092 0.000 1.149 172 Y CB -0.492 37.913 38.460 -0.092 0.000 0.976 172 Y HN -0.040 nan 8.280 nan 0.000 0.505 173 L N -0.694 120.552 121.223 0.038 0.000 2.012 173 L HA -0.270 4.069 4.340 -0.002 0.000 0.210 173 L C 2.467 179.341 176.870 0.006 0.000 1.073 173 L CA 1.740 56.581 54.840 0.002 0.000 0.748 173 L CB -0.729 41.344 42.059 0.023 0.000 0.891 173 L HN 0.279 nan 8.230 nan 0.000 0.431 174 I N 0.021 120.555 120.570 -0.060 0.000 2.163 174 I HA -0.303 3.865 4.170 -0.002 0.000 0.243 174 I C 2.324 178.397 176.117 -0.074 0.000 1.085 174 I CA 1.515 62.771 61.300 -0.074 0.000 1.347 174 I CB -0.129 37.789 38.000 -0.136 0.000 1.044 174 I HN 0.229 nan 8.210 nan 0.000 0.408 175 E N -0.101 120.031 120.200 -0.112 0.000 2.472 175 E HA -0.141 4.208 4.350 -0.002 0.000 0.200 175 E C 1.644 178.156 176.600 -0.146 0.000 1.046 175 E CA 0.294 56.624 56.400 -0.117 0.000 0.871 175 E CB 0.113 29.742 29.700 -0.118 0.000 0.806 175 E HN 0.285 nan 8.360 nan 0.000 0.533 176 R N -0.809 119.592 120.500 -0.164 0.000 2.334 176 R HA 0.101 4.440 4.340 -0.002 0.000 0.216 176 R C 1.030 177.268 176.300 -0.104 0.000 0.905 176 R CA 0.710 56.717 56.100 -0.156 0.000 1.064 176 R CB 1.198 31.385 30.300 -0.188 0.000 1.046 176 R HN 0.289 nan 8.270 nan 0.000 0.508 177 G N 0.589 109.357 108.800 -0.053 0.000 2.192 177 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.193 177 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.193 177 G C -0.044 174.860 174.900 0.007 0.000 0.999 177 G CA -0.466 44.628 45.100 -0.010 0.000 0.659 177 G HN 0.349 nan 8.290 nan 0.000 0.503 178 H N 0.146 119.260 119.070 0.075 0.000 2.582 178 H HA 0.533 5.088 4.556 -0.002 0.000 0.345 178 H C 1.126 176.460 175.328 0.009 0.000 1.104 178 H CA 0.175 56.273 56.048 0.084 0.000 1.390 178 H CB 1.206 30.991 29.762 0.039 0.000 1.461 178 H HN 0.241 nan 8.280 nan 0.000 0.551 179 R N 1.035 121.624 120.500 0.147 0.000 2.612 179 R HA 0.066 4.405 4.340 -0.002 0.000 0.260 179 R C -0.303 176.072 176.300 0.126 0.000 0.943 179 R CA 0.061 56.149 56.100 -0.020 0.000 1.036 179 R CB 0.933 31.003 30.300 -0.383 0.000 1.520 179 R HN 0.613 nan 8.270 nan 0.000 0.563 180 E N 1.628 121.963 120.200 0.225 0.000 2.267 180 E HA 0.322 4.671 4.350 -0.002 0.000 0.241 180 E C -0.984 175.687 176.600 0.119 0.000 0.950 180 E CA -0.146 56.428 56.400 0.291 0.000 0.776 180 E CB 1.048 30.946 29.700 0.329 0.000 1.207 180 E HN 0.070 nan 8.360 nan 0.000 0.436 181 I N 1.112 121.787 120.570 0.174 0.000 2.562 181 I HA 0.549 4.718 4.170 -0.002 0.000 0.301 181 I C 0.709 176.893 176.117 0.111 0.000 1.003 181 I CA -0.631 60.730 61.300 0.101 0.000 1.127 181 I CB 2.025 40.170 38.000 0.241 0.000 1.304 181 I HN 0.335 nan 8.210 nan 0.000 0.446 182 G N 2.912 111.680 108.800 -0.052 0.000 2.600 182 G HA2 0.716 4.675 3.960 -0.002 0.000 0.303 182 G HA3 0.716 4.675 3.960 -0.002 0.000 0.303 182 G C -1.775 173.079 174.900 -0.077 0.000 1.253 182 G CA -0.692 44.368 45.100 -0.067 0.000 0.974 182 G HN 0.509 nan 8.290 nan 0.000 0.483 183 V N 0.280 120.129 119.914 -0.109 0.000 2.817 183 V HA 0.609 4.728 4.120 -0.002 0.000 0.303 183 V C -1.359 174.593 176.094 -0.236 0.000 1.151 183 V CA -0.847 61.297 62.300 -0.260 0.000 0.929 183 V CB 1.593 33.152 31.823 -0.440 0.000 1.030 183 V HN 0.641 nan 8.190 nan 0.000 0.427 184 I N 9.355 129.732 120.570 -0.321 0.000 2.388 184 I HA 0.462 4.631 4.170 -0.002 0.000 0.281 184 I C -2.363 173.515 176.117 -0.398 0.000 1.046 184 I CA -1.726 59.403 61.300 -0.286 0.000 1.187 184 I CB 1.865 39.717 38.000 -0.246 0.000 1.351 184 I HN 0.484 nan 8.210 nan 0.000 0.472 185 P HA 0.313 nan 4.420 nan 0.000 0.280 185 P C 0.072 177.114 177.300 -0.429 0.000 1.272 185 P CA -0.244 62.628 63.100 -0.379 0.000 0.819 185 P CB 1.151 32.705 31.700 -0.243 0.000 1.122 186 G N 0.094 108.567 108.800 -0.545 0.000 2.535 186 G HA2 0.473 4.432 3.960 -0.002 0.000 0.303 186 G HA3 0.473 4.432 3.960 -0.002 0.000 0.303 186 G C -2.580 172.062 174.900 -0.429 0.000 1.237 186 G CA -1.838 42.739 45.100 -0.872 0.000 0.986 186 G HN 0.312 nan 8.290 nan 0.000 0.494 187 P HA 0.003 nan 4.420 nan 0.000 0.260 187 P C 1.054 178.337 177.300 -0.028 0.000 1.172 187 P CA 0.183 63.226 63.100 -0.095 0.000 0.760 187 P CB 0.532 32.240 31.700 0.013 0.000 0.773 188 L N 2.383 123.595 121.223 -0.018 0.000 2.362 188 L HA -0.159 4.180 4.340 -0.002 0.000 0.219 188 L C 1.579 178.478 176.870 0.047 0.000 1.134 188 L CA 1.533 56.380 54.840 0.013 0.000 0.807 188 L CB -0.613 41.452 42.059 0.010 0.000 0.927 188 L HN 0.343 nan 8.230 nan 0.000 0.447 189 E N 0.197 120.433 120.200 0.060 0.000 2.502 189 E HA 0.116 4.465 4.350 -0.002 0.000 0.194 189 E C 0.524 177.199 176.600 0.126 0.000 1.062 189 E CA 0.190 56.641 56.400 0.084 0.000 0.867 189 E CB 0.146 29.896 29.700 0.083 0.000 0.888 189 E HN 0.392 nan 8.360 nan 0.000 0.510 190 A N 0.423 123.325 122.820 0.136 0.000 2.337 190 A HA 0.402 4.721 4.320 -0.002 0.000 0.331 190 A C 0.681 178.358 177.584 0.156 0.000 1.137 190 A CA -0.590 51.560 52.037 0.188 0.000 0.807 190 A CB 0.970 20.117 19.000 0.246 0.000 1.250 190 A HN 0.057 nan 8.150 nan 0.000 0.468 191 N N 0.471 119.272 118.700 0.169 0.000 2.080 191 N HA -0.178 4.561 4.740 -0.002 0.000 0.189 191 N C 1.589 177.156 175.510 0.096 0.000 1.036 191 N CA 2.864 55.992 53.050 0.130 0.000 0.846 191 N CB -0.335 38.238 38.487 0.144 0.000 1.015 191 N HN 0.691 nan 8.380 nan 0.000 0.423 192 T N -3.622 110.978 114.554 0.078 0.000 3.025 192 T HA 0.076 4.425 4.350 -0.002 0.000 0.270 192 T C 1.623 176.352 174.700 0.048 0.000 1.126 192 T CA 0.909 62.998 62.100 -0.018 0.000 1.105 192 T CB -0.626 68.154 68.868 -0.146 0.000 0.884 192 T HN 0.286 nan 8.240 nan 0.000 0.522 193 G N 1.225 110.090 108.800 0.109 0.000 2.695 193 G HA2 0.382 4.341 3.960 -0.002 0.000 0.219 193 G HA3 0.382 4.341 3.960 -0.002 0.000 0.219 193 G C 1.837 176.741 174.900 0.005 0.000 1.295 193 G CA 0.277 45.387 45.100 0.017 0.000 0.882 193 G HN 0.518 nan 8.290 nan 0.000 0.570 194 A N 0.809 123.655 122.820 0.044 0.000 1.892 194 A HA 0.049 4.368 4.320 -0.002 0.000 0.218 194 A C 2.659 180.306 177.584 0.104 0.000 1.188 194 A CA 2.523 54.599 52.037 0.066 0.000 0.631 194 A CB -1.327 17.718 19.000 0.076 0.000 0.822 194 A HN 0.700 nan 8.150 nan 0.000 0.447 195 G N -0.647 108.223 108.800 0.116 0.000 2.446 195 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.217 195 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.217 195 G C 1.766 176.770 174.900 0.173 0.000 1.168 195 G CA 0.990 46.195 45.100 0.175 0.000 0.771 195 G HN 0.609 nan 8.290 nan 0.000 0.551 196 R N -0.578 119.981 120.500 0.097 0.000 2.092 196 R HA 0.044 4.383 4.340 -0.002 0.000 0.231 196 R C 2.439 178.876 176.300 0.228 0.000 1.119 196 R CA 0.947 57.128 56.100 0.134 0.000 0.970 196 R CB -0.541 29.735 30.300 -0.040 0.000 0.864 196 R HN 0.358 nan 8.270 nan 0.000 0.440 197 L N 1.021 122.334 121.223 0.151 0.000 2.046 197 L HA -0.077 4.261 4.340 -0.002 0.000 0.208 197 L C 2.212 179.226 176.870 0.241 0.000 1.077 197 L CA 1.958 56.911 54.840 0.188 0.000 0.747 197 L CB -0.774 41.336 42.059 0.084 0.000 0.896 197 L HN 0.128 nan 8.230 nan 0.000 0.432 198 A N -0.614 122.309 122.820 0.171 0.000 1.898 198 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 198 A C 2.353 179.898 177.584 -0.065 0.000 1.181 198 A CA 1.334 53.465 52.037 0.158 0.000 0.620 198 A CB -1.538 17.622 19.000 0.266 0.000 0.819 198 A HN 0.521 nan 8.150 nan 0.000 0.442 199 G N -1.050 107.519 108.800 -0.386 0.000 2.442 199 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.219 199 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.219 199 G C 1.465 176.198 174.900 -0.279 0.000 1.141 199 G CA 1.240 45.720 45.100 -1.033 0.000 0.763 199 G HN 0.519 nan 8.290 nan 0.000 0.554 200 F N 0.916 120.782 119.950 -0.140 0.000 2.084 200 F HA 0.002 4.528 4.527 -0.002 0.000 0.296 200 F C 2.688 178.470 175.800 -0.030 0.000 1.111 200 F CA 1.510 59.468 58.000 -0.069 0.000 1.224 200 F CB -0.021 39.047 39.000 0.114 0.000 0.991 200 F HN -0.016 nan 8.300 nan 0.000 0.471 201 M N 0.606 120.277 119.600 0.118 0.000 2.213 201 M HA -0.191 4.288 4.480 -0.002 0.000 0.263 201 M C 2.180 178.446 176.300 -0.058 0.000 1.062 201 M CA 1.770 57.083 55.300 0.021 0.000 1.105 201 M CB -1.171 31.520 32.600 0.152 0.000 1.385 201 M HN 0.229 nan 8.290 nan 0.000 0.417 202 K N 0.999 121.397 120.400 -0.003 0.000 2.026 202 K HA -0.072 4.247 4.320 -0.002 0.000 0.208 202 K C 1.910 178.558 176.600 0.079 0.000 1.048 202 K CA 1.926 58.266 56.287 0.089 0.000 0.929 202 K CB -0.400 32.213 32.500 0.188 0.000 0.713 202 K HN 0.159 nan 8.250 nan 0.000 0.439 203 A N 0.794 123.606 122.820 -0.015 0.000 1.978 203 A HA -0.131 4.188 4.320 -0.002 0.000 0.220 203 A C 2.107 179.534 177.584 -0.262 0.000 1.170 203 A CA 1.692 53.582 52.037 -0.245 0.000 0.636 203 A CB -0.508 18.024 19.000 -0.781 0.000 0.810 203 A HN 0.373 nan 8.150 nan 0.000 0.448 204 M N -1.094 118.312 119.600 -0.323 0.000 2.077 204 M HA -0.104 4.375 4.480 -0.002 0.000 0.261 204 M C 1.992 178.215 176.300 -0.128 0.000 1.070 204 M CA 1.752 56.891 55.300 -0.269 0.000 1.125 204 M CB -1.488 30.937 32.600 -0.291 0.000 1.339 204 M HN 0.501 nan 8.290 nan 0.000 0.409 205 E N 0.556 120.712 120.200 -0.074 0.000 2.097 205 E HA -0.215 4.134 4.350 -0.002 0.000 0.196 205 E C 1.919 178.509 176.600 -0.016 0.000 1.000 205 E CA 1.644 58.032 56.400 -0.021 0.000 0.804 205 E CB 0.003 29.713 29.700 0.017 0.000 0.740 205 E HN 0.475 nan 8.360 nan 0.000 0.454 206 E N -0.852 119.344 120.200 -0.007 0.000 2.110 206 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 206 E C 1.503 178.085 176.600 -0.029 0.000 0.988 206 E CA 0.958 57.364 56.400 0.010 0.000 0.804 206 E CB -0.055 29.681 29.700 0.060 0.000 0.745 206 E HN 0.278 nan 8.360 nan 0.000 0.458 207 A N 0.250 123.027 122.820 -0.073 0.000 2.307 207 A HA 0.100 4.419 4.320 -0.002 0.000 0.218 207 A C 0.829 178.363 177.584 -0.085 0.000 1.228 207 A CA 0.015 51.998 52.037 -0.090 0.000 0.857 207 A CB -0.242 18.679 19.000 -0.132 0.000 0.897 207 A HN 0.269 nan 8.150 nan 0.000 0.495 208 M N -1.902 117.661 119.600 -0.062 0.000 2.751 208 M HA -0.199 4.280 4.480 -0.002 0.000 0.199 208 M C -0.530 175.733 176.300 -0.062 0.000 0.550 208 M CA 0.621 55.890 55.300 -0.052 0.000 0.640 208 M CB -2.097 30.474 32.600 -0.049 0.000 2.351 208 M HN 0.360 nan 8.290 nan 0.000 0.613 209 I N 2.001 122.528 120.570 -0.073 0.000 2.612 209 I HA 0.294 4.463 4.170 -0.002 0.000 0.295 209 I C 0.773 176.877 176.117 -0.022 0.000 1.011 209 I CA -0.040 61.226 61.300 -0.057 0.000 1.326 209 I CB 1.048 39.004 38.000 -0.073 0.000 1.427 209 I HN 0.020 nan 8.210 nan 0.000 0.537 210 K N 5.483 125.889 120.400 0.011 0.000 2.545 210 K HA 0.427 4.746 4.320 -0.002 0.000 0.252 210 K C -1.394 175.244 176.600 0.064 0.000 0.948 210 K CA -0.583 55.718 56.287 0.024 0.000 0.827 210 K CB 1.135 33.636 32.500 0.001 0.000 1.128 210 K HN 0.259 nan 8.250 nan 0.000 0.429 211 V N 4.208 124.183 119.914 0.102 0.000 2.372 211 V HA 0.196 4.315 4.120 -0.002 0.000 0.261 211 V C -1.929 174.216 176.094 0.085 0.000 1.055 211 V CA -1.492 60.909 62.300 0.168 0.000 0.930 211 V CB 0.320 32.308 31.823 0.274 0.000 1.031 211 V HN 0.650 nan 8.190 nan 0.000 0.479 212 P HA 0.096 nan 4.420 nan 0.000 0.267 212 P C 0.796 178.066 177.300 -0.051 0.000 1.209 212 P CA -0.190 62.816 63.100 -0.158 0.000 0.763 212 P CB 0.625 32.009 31.700 -0.527 0.000 0.816 213 E N 1.757 121.944 120.200 -0.022 0.000 2.273 213 E HA -0.223 4.126 4.350 -0.002 0.000 0.198 213 E C 1.238 177.866 176.600 0.046 0.000 1.002 213 E CA 1.556 57.972 56.400 0.027 0.000 0.828 213 E CB -0.785 28.926 29.700 0.018 0.000 0.747 213 E HN 0.406 nan 8.360 nan 0.000 0.491 214 S N -0.975 114.722 115.700 -0.004 0.000 2.603 214 S HA -0.060 4.409 4.470 -0.002 0.000 0.229 214 S C 0.656 175.430 174.600 0.289 0.000 0.972 214 S CA 0.130 58.368 58.200 0.063 0.000 0.935 214 S CB -0.333 62.852 63.200 -0.025 0.000 0.769 214 S HN 0.430 nan 8.310 nan 0.000 0.536 215 W N 2.010 123.303 121.300 -0.011 0.000 3.127 215 W HA 0.532 5.191 4.660 -0.002 0.000 0.344 215 W C 0.332 176.835 176.519 -0.028 0.000 1.151 215 W CA -1.683 55.648 57.345 -0.023 0.000 1.765 215 W CB 0.082 29.532 29.460 -0.018 0.000 1.085 215 W HN 0.279 nan 8.180 nan 0.000 0.596 216 I N 0.642 121.318 120.570 0.175 0.000 2.389 216 I HA 0.610 4.779 4.170 -0.002 0.000 0.288 216 I C -1.328 174.799 176.117 0.016 0.000 0.999 216 I CA -0.703 60.637 61.300 0.066 0.000 1.129 216 I CB 1.523 39.564 38.000 0.069 0.000 1.288 216 I HN -0.336 nan 8.210 nan 0.000 0.444 217 V N 5.854 125.745 119.914 -0.038 0.000 2.577 217 V HA 0.336 4.455 4.120 -0.002 0.000 0.303 217 V C 0.040 176.077 176.094 -0.095 0.000 1.042 217 V CA -0.687 61.583 62.300 -0.049 0.000 0.872 217 V CB 1.507 33.304 31.823 -0.042 0.000 0.998 217 V HN 0.728 nan 8.190 nan 0.000 0.423 218 Q N 2.177 121.926 119.800 -0.084 0.000 2.330 218 Q HA 0.366 4.705 4.340 -0.002 0.000 0.279 218 Q C 0.423 176.342 176.000 -0.135 0.000 1.024 218 Q CA 0.690 56.424 55.803 -0.116 0.000 0.900 218 Q CB 1.619 30.308 28.738 -0.083 0.000 1.221 218 Q HN 1.037 nan 8.270 nan 0.000 0.396 219 G N 1.209 109.885 108.800 -0.208 0.000 2.932 219 G HA2 0.456 4.415 3.960 -0.002 0.000 0.283 219 G HA3 0.456 4.415 3.960 -0.002 0.000 0.283 219 G C -0.652 174.092 174.900 -0.261 0.000 1.336 219 G CA -0.517 44.449 45.100 -0.223 0.000 1.056 219 G HN 0.675 nan 8.290 nan 0.000 0.522 220 D N -3.132 117.131 120.400 -0.229 0.000 2.651 220 D HA 0.174 4.812 4.640 -0.002 0.000 0.280 220 D C 0.452 176.727 176.300 -0.041 0.000 1.496 220 D CA -0.646 53.264 54.000 -0.149 0.000 0.792 220 D CB -0.263 40.534 40.800 -0.005 0.000 1.144 220 D HN 0.230 nan 8.370 nan 0.000 0.470 221 F N -0.244 119.676 119.950 -0.049 0.000 2.705 221 F HA -0.246 4.279 4.527 -0.002 0.000 0.413 221 F C 0.451 176.238 175.800 -0.021 0.000 0.588 221 F CA 0.694 58.654 58.000 -0.067 0.000 1.187 221 F CB -1.230 37.712 39.000 -0.096 0.000 1.737 221 F HN 0.064 nan 8.300 nan 0.000 0.285 222 E N 2.364 122.651 120.200 0.145 0.000 2.266 222 E HA 0.187 4.536 4.350 -0.002 0.000 0.277 222 E C -1.458 175.186 176.600 0.073 0.000 1.018 222 E CA -1.307 55.163 56.400 0.116 0.000 0.840 222 E CB 0.890 30.655 29.700 0.109 0.000 1.082 222 E HN -0.065 nan 8.360 nan 0.000 0.395 223 P HA -0.230 nan 4.420 nan 0.000 0.216 223 P C 1.204 178.544 177.300 0.066 0.000 1.153 223 P CA 1.425 64.558 63.100 0.056 0.000 0.858 223 P CB 0.442 32.163 31.700 0.035 0.000 0.789 224 E N 0.922 121.150 120.200 0.047 0.000 2.110 224 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 224 E C 2.127 178.777 176.600 0.083 0.000 0.988 224 E CA 1.960 58.391 56.400 0.052 0.000 0.804 224 E CB -0.638 29.069 29.700 0.011 0.000 0.745 224 E HN 0.262 nan 8.360 nan 0.000 0.458 225 S N -0.668 115.059 115.700 0.045 0.000 2.382 225 S HA -0.096 4.373 4.470 -0.002 0.000 0.228 225 S C 2.192 176.794 174.600 0.003 0.000 1.027 225 S CA 0.966 59.174 58.200 0.013 0.000 0.991 225 S CB -0.970 62.213 63.200 -0.027 0.000 0.823 225 S HN 0.394 nan 8.310 nan 0.000 0.469 226 G N 0.283 109.091 108.800 0.013 0.000 2.414 226 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 226 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 226 G C 1.202 176.106 174.900 0.005 0.000 1.188 226 G CA 0.801 45.894 45.100 -0.011 0.000 0.783 226 G HN 0.524 nan 8.290 nan 0.000 0.537 227 Y N 1.590 121.864 120.300 -0.043 0.000 2.014 227 Y HA -0.274 4.275 4.550 -0.002 0.000 0.272 227 Y C 3.180 179.058 175.900 -0.036 0.000 1.164 227 Y CA 2.538 60.615 58.100 -0.038 0.000 1.114 227 Y CB -0.258 38.184 38.460 -0.031 0.000 0.961 227 Y HN 0.090 nan 8.280 nan 0.000 0.489 228 R N 0.118 120.722 120.500 0.175 0.000 2.113 228 R HA -0.244 4.094 4.340 -0.002 0.000 0.244 228 R C 2.539 178.823 176.300 -0.028 0.000 1.142 228 R CA 1.734 57.878 56.100 0.073 0.000 0.953 228 R CB -1.081 29.266 30.300 0.078 0.000 0.860 228 R HN 0.525 nan 8.270 nan 0.000 0.438 229 A N 0.363 123.157 122.820 -0.044 0.000 1.865 229 A HA -0.245 4.074 4.320 -0.002 0.000 0.217 229 A C 2.140 179.663 177.584 -0.103 0.000 1.191 229 A CA 1.850 53.844 52.037 -0.071 0.000 0.623 229 A CB -0.578 18.369 19.000 -0.089 0.000 0.826 229 A HN 0.276 nan 8.150 nan 0.000 0.444 230 M N -0.149 119.368 119.600 -0.139 0.000 2.082 230 M HA -0.241 4.238 4.480 -0.002 0.000 0.258 230 M C 2.219 178.420 176.300 -0.166 0.000 1.069 230 M CA 2.426 57.626 55.300 -0.166 0.000 1.102 230 M CB -0.823 31.658 32.600 -0.198 0.000 1.336 230 M HN 0.635 nan 8.290 nan 0.000 0.404 231 Q N -0.638 119.043 119.800 -0.198 0.000 2.014 231 Q HA -0.285 4.053 4.340 -0.002 0.000 0.207 231 Q C 2.259 178.210 176.000 -0.082 0.000 0.993 231 Q CA 2.322 58.028 55.803 -0.162 0.000 0.850 231 Q CB -0.395 28.240 28.738 -0.172 0.000 0.916 231 Q HN 0.684 nan 8.270 nan 0.000 0.417 232 Q N -0.146 119.620 119.800 -0.057 0.000 2.135 232 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 232 Q C 2.131 178.128 176.000 -0.006 0.000 0.981 232 Q CA 1.566 57.359 55.803 -0.016 0.000 0.856 232 Q CB -0.085 28.649 28.738 -0.006 0.000 0.902 232 Q HN 0.524 nan 8.270 nan 0.000 0.425 233 I N 0.284 120.826 120.570 -0.046 0.000 2.163 233 I HA -0.311 3.858 4.170 -0.002 0.000 0.240 233 I C 2.050 178.125 176.117 -0.071 0.000 1.081 233 I CA 1.042 62.302 61.300 -0.067 0.000 1.353 233 I CB -0.166 37.730 38.000 -0.175 0.000 1.054 233 I HN 0.211 nan 8.210 nan 0.000 0.407 234 L N -0.759 120.408 121.223 -0.093 0.000 2.291 234 L HA -0.061 4.278 4.340 -0.002 0.000 0.214 234 L C 1.744 178.604 176.870 -0.017 0.000 1.120 234 L CA 0.472 55.270 54.840 -0.071 0.000 0.799 234 L CB -0.529 41.476 42.059 -0.089 0.000 0.925 234 L HN 0.054 nan 8.230 nan 0.000 0.446 235 S N 0.702 116.396 115.700 -0.010 0.000 3.033 235 S HA 0.064 4.532 4.470 -0.002 0.000 0.258 235 S C 0.144 174.773 174.600 0.047 0.000 1.207 235 S CA -0.063 58.145 58.200 0.013 0.000 1.248 235 S CB -0.626 62.576 63.200 0.004 0.000 0.932 235 S HN 0.461 nan 8.310 nan 0.000 0.472 236 Q N -0.594 119.251 119.800 0.076 0.000 2.391 236 Q HA 0.425 4.764 4.340 -0.002 0.000 0.279 236 Q C -2.460 173.630 176.000 0.149 0.000 1.028 236 Q CA -1.743 54.131 55.803 0.118 0.000 0.836 236 Q CB 1.227 30.060 28.738 0.157 0.000 1.414 236 Q HN -0.046 nan 8.270 nan 0.000 0.397 237 P HA -0.295 nan 4.420 nan 0.000 0.218 237 P C -0.287 177.153 177.300 0.233 0.000 1.165 237 P CA 1.664 64.851 63.100 0.145 0.000 0.922 237 P CB -0.065 31.707 31.700 0.120 0.000 0.794 238 H N 0.240 119.407 119.070 0.162 0.000 2.504 238 H HA 0.430 4.985 4.556 -0.002 0.000 0.322 238 H C 0.231 175.858 175.328 0.498 0.000 1.055 238 H CA -1.092 55.107 56.048 0.251 0.000 1.231 238 H CB 0.861 30.721 29.762 0.163 0.000 1.417 238 H HN 0.052 nan 8.280 nan 0.000 0.472 239 R N 4.874 125.564 120.500 0.316 0.000 2.750 239 R HA 0.510 4.848 4.340 -0.002 0.000 0.281 239 R C -3.094 172.993 176.300 -0.356 0.000 0.972 239 R CA -2.145 53.975 56.100 0.032 0.000 0.912 239 R CB 1.726 31.996 30.300 -0.049 0.000 1.187 239 R HN 0.337 nan 8.270 nan 0.000 0.464 240 P HA -0.014 nan 4.420 nan 0.000 0.273 240 P C 0.143 177.231 177.300 -0.352 0.000 1.250 240 P CA -0.183 62.327 63.100 -0.982 0.000 0.793 240 P CB 0.910 31.833 31.700 -1.294 0.000 1.011 241 T N -3.670 110.811 114.554 -0.122 0.000 3.022 241 T HA 0.496 4.845 4.350 -0.002 0.000 0.250 241 T C 0.533 175.235 174.700 0.003 0.000 1.060 241 T CA 0.145 62.269 62.100 0.039 0.000 1.013 241 T CB -0.101 68.901 68.868 0.223 0.000 0.982 241 T HN 0.636 nan 8.240 nan 0.000 0.508 242 A N 0.488 123.230 122.820 -0.131 0.000 2.549 242 A HA 0.739 5.058 4.320 -0.002 0.000 0.297 242 A C -1.392 176.081 177.584 -0.185 0.000 1.061 242 A CA -0.717 51.154 52.037 -0.277 0.000 0.690 242 A CB 2.043 20.628 19.000 -0.693 0.000 1.287 242 A HN 0.294 nan 8.150 nan 0.000 0.402 243 V N 1.662 121.495 119.914 -0.134 0.000 2.638 243 V HA 0.518 4.636 4.120 -0.002 0.000 0.306 243 V C -1.239 174.871 176.094 0.027 0.000 1.052 243 V CA -0.443 61.805 62.300 -0.087 0.000 0.885 243 V CB 1.709 33.449 31.823 -0.138 0.000 0.999 243 V HN 0.850 nan 8.190 nan 0.000 0.424 244 F N 5.130 124.953 119.950 -0.212 0.000 2.391 244 F HA 0.599 5.125 4.527 -0.002 0.000 0.359 244 F C -0.089 175.563 175.800 -0.246 0.000 1.122 244 F CA -1.401 56.451 58.000 -0.248 0.000 1.120 244 F CB 0.841 39.523 39.000 -0.529 0.000 1.142 244 F HN 0.576 nan 8.300 nan 0.000 0.483 245 C N 6.626 125.698 119.300 -0.381 0.000 2.271 245 C HA 0.506 4.965 4.460 -0.002 0.000 0.323 245 C C 1.720 176.320 174.990 -0.649 0.000 1.245 245 C CA 0.031 58.755 59.018 -0.490 0.000 1.548 245 C CB -0.340 27.294 27.740 -0.176 0.000 2.214 245 C HN 1.078 nan 8.230 nan 0.000 0.477 246 G N 3.859 112.186 108.800 -0.788 0.000 2.568 246 G HA2 0.288 4.247 3.960 -0.002 0.000 0.220 246 G HA3 0.288 4.247 3.960 -0.002 0.000 0.220 246 G C 0.688 175.489 174.900 -0.165 0.000 1.104 246 G CA 0.957 45.714 45.100 -0.573 0.000 0.738 246 G HN 1.320 nan 8.290 nan 0.000 0.574 247 G N -1.544 107.229 108.800 -0.045 0.000 2.732 247 G HA2 0.418 4.377 3.960 -0.002 0.000 0.296 247 G HA3 0.418 4.377 3.960 -0.002 0.000 0.296 247 G C -0.255 174.709 174.900 0.106 0.000 1.448 247 G CA -0.140 45.021 45.100 0.102 0.000 0.911 247 G HN -0.108 nan 8.290 nan 0.000 0.528 248 D N 0.795 121.270 120.400 0.124 0.000 2.092 248 D HA -0.134 4.505 4.640 -0.002 0.000 0.193 248 D C 2.638 179.103 176.300 0.276 0.000 0.994 248 D CA 0.833 54.938 54.000 0.175 0.000 0.828 248 D CB 0.172 41.028 40.800 0.092 0.000 0.963 248 D HN 0.327 nan 8.370 nan 0.000 0.450 249 I N 0.520 121.222 120.570 0.221 0.000 2.335 249 I HA -0.223 3.946 4.170 -0.002 0.000 0.251 249 I C 2.369 178.562 176.117 0.127 0.000 1.129 249 I CA 0.997 62.414 61.300 0.195 0.000 1.402 249 I CB -0.790 37.297 38.000 0.145 0.000 1.069 249 I HN 0.129 nan 8.210 nan 0.000 0.424 250 M N 0.145 119.809 119.600 0.106 0.000 2.175 250 M HA -0.118 4.361 4.480 -0.002 0.000 0.264 250 M C 2.452 178.776 176.300 0.040 0.000 1.063 250 M CA 1.616 56.943 55.300 0.045 0.000 1.119 250 M CB -0.303 32.283 32.600 -0.024 0.000 1.377 250 M HN 0.241 nan 8.290 nan 0.000 0.415 251 A N 0.503 123.372 122.820 0.081 0.000 1.933 251 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 251 A C 2.155 179.794 177.584 0.092 0.000 1.175 251 A CA 1.799 53.891 52.037 0.091 0.000 0.628 251 A CB -0.746 18.350 19.000 0.159 0.000 0.814 251 A HN 0.620 nan 8.150 nan 0.000 0.444 252 M N -0.086 119.574 119.600 0.101 0.000 2.149 252 M HA -0.086 4.393 4.480 -0.002 0.000 0.261 252 M C 1.934 178.187 176.300 -0.077 0.000 1.064 252 M CA 2.114 57.320 55.300 -0.156 0.000 1.102 252 M CB -0.450 31.918 32.600 -0.387 0.000 1.369 252 M HN 0.297 nan 8.290 nan 0.000 0.408 253 G N -0.429 108.372 108.800 0.003 0.000 2.408 253 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.217 253 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.217 253 G C 1.532 176.464 174.900 0.054 0.000 1.150 253 G CA 0.759 45.903 45.100 0.073 0.000 0.776 253 G HN 0.647 nan 8.290 nan 0.000 0.542 254 A N 0.304 123.118 122.820 -0.011 0.000 1.930 254 A HA 0.110 4.428 4.320 -0.002 0.000 0.217 254 A C 2.324 179.866 177.584 -0.071 0.000 1.175 254 A CA 1.222 53.216 52.037 -0.071 0.000 0.627 254 A CB -0.345 18.616 19.000 -0.065 0.000 0.815 254 A HN 0.292 nan 8.150 nan 0.000 0.443 255 L N -0.459 120.748 121.223 -0.028 0.000 2.017 255 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 255 L C 2.822 179.678 176.870 -0.025 0.000 1.073 255 L CA 1.744 56.571 54.840 -0.021 0.000 0.745 255 L CB -1.346 40.709 42.059 -0.007 0.000 0.894 255 L HN 0.633 nan 8.230 nan 0.000 0.432 256 C N -0.633 118.668 119.300 0.003 0.000 2.393 256 C HA -0.243 4.216 4.460 -0.002 0.000 0.276 256 C C 3.028 178.050 174.990 0.054 0.000 1.215 256 C CA 1.063 60.123 59.018 0.070 0.000 1.743 256 C CB -1.217 26.613 27.740 0.148 0.000 2.044 256 C HN 0.592 nan 8.230 nan 0.000 0.464 257 A N 0.445 123.176 122.820 -0.149 0.000 1.908 257 A HA 0.066 4.385 4.320 -0.002 0.000 0.218 257 A C 2.525 179.978 177.584 -0.218 0.000 1.181 257 A CA 2.567 54.318 52.037 -0.477 0.000 0.627 257 A CB -1.255 17.171 19.000 -0.957 0.000 0.818 257 A HN 0.982 nan 8.150 nan 0.000 0.445 258 A N -0.054 122.674 122.820 -0.153 0.000 1.877 258 A HA -0.225 4.094 4.320 -0.002 0.000 0.216 258 A C 1.837 179.389 177.584 -0.054 0.000 1.186 258 A CA 2.211 54.190 52.037 -0.097 0.000 0.620 258 A CB -0.862 18.093 19.000 -0.074 0.000 0.822 258 A HN 0.588 nan 8.150 nan 0.000 0.443 259 D N -0.515 119.866 120.400 -0.032 0.000 2.123 259 D HA -0.180 4.459 4.640 -0.002 0.000 0.196 259 D C 1.867 178.168 176.300 0.003 0.000 0.992 259 D CA 1.709 55.706 54.000 -0.005 0.000 0.833 259 D CB -0.146 40.660 40.800 0.009 0.000 0.954 259 D HN 0.639 nan 8.370 nan 0.000 0.455 260 E N -0.779 119.426 120.200 0.008 0.000 2.204 260 E HA -0.086 4.263 4.350 -0.002 0.000 0.194 260 E C 1.388 177.992 176.600 0.007 0.000 0.989 260 E CA 0.593 57.010 56.400 0.028 0.000 0.824 260 E CB -0.030 29.726 29.700 0.093 0.000 0.756 260 E HN 0.527 nan 8.360 nan 0.000 0.477 261 M N -0.279 119.308 119.600 -0.022 0.000 2.530 261 M HA 0.202 4.681 4.480 -0.002 0.000 0.231 261 M C 0.915 177.208 176.300 -0.012 0.000 1.180 261 M CA 0.308 55.595 55.300 -0.021 0.000 0.985 261 M CB 0.455 33.029 32.600 -0.042 0.000 1.623 261 M HN 0.136 nan 8.290 nan 0.000 0.475 262 G N 1.761 110.557 108.800 -0.006 0.000 2.203 262 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.263 262 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.263 262 G C -0.187 174.710 174.900 -0.005 0.000 1.012 262 G CA -0.061 45.038 45.100 -0.001 0.000 0.749 262 G HN 0.367 nan 8.290 nan 0.000 0.512 263 L N -0.167 121.047 121.223 -0.014 0.000 2.399 263 L HA 0.686 5.025 4.340 -0.002 0.000 0.266 263 L C 0.716 177.581 176.870 -0.009 0.000 1.114 263 L CA -0.932 53.899 54.840 -0.015 0.000 0.804 263 L CB 1.230 43.270 42.059 -0.031 0.000 1.146 263 L HN 0.111 nan 8.230 nan 0.000 0.451 264 R N 1.650 122.149 120.500 -0.003 0.000 2.338 264 R HA 0.580 4.919 4.340 -0.002 0.000 0.317 264 R C -1.485 174.820 176.300 0.008 0.000 0.968 264 R CA -0.645 55.458 56.100 0.005 0.000 0.849 264 R CB 1.545 31.851 30.300 0.011 0.000 1.128 264 R HN 0.337 nan 8.270 nan 0.000 0.448 265 V N 6.412 126.334 119.914 0.013 0.000 2.384 265 V HA 0.355 4.474 4.120 -0.002 0.000 0.287 265 V C -1.597 174.516 176.094 0.033 0.000 1.020 265 V CA -1.271 61.041 62.300 0.020 0.000 0.850 265 V CB 1.921 33.755 31.823 0.018 0.000 0.987 265 V HN 0.650 nan 8.190 nan 0.000 0.436 266 P HA 0.132 nan 4.420 nan 0.000 0.268 266 P C 0.685 178.012 177.300 0.045 0.000 1.329 266 P CA -0.038 63.088 63.100 0.043 0.000 0.899 266 P CB 0.670 32.407 31.700 0.061 0.000 1.378 267 Q N 0.139 119.961 119.800 0.035 0.000 2.234 267 Q HA -0.144 4.195 4.340 -0.002 0.000 0.206 267 Q C 1.391 177.408 176.000 0.029 0.000 0.980 267 Q CA 1.672 57.494 55.803 0.032 0.000 0.869 267 Q CB -0.504 28.248 28.738 0.024 0.000 0.912 267 Q HN 0.298 nan 8.270 nan 0.000 0.436 268 D N -1.093 119.320 120.400 0.021 0.000 2.463 268 D HA 0.093 4.732 4.640 -0.002 0.000 0.237 268 D C -0.076 176.230 176.300 0.011 0.000 1.013 268 D CA 0.562 54.570 54.000 0.014 0.000 0.910 268 D CB 1.002 41.804 40.800 0.002 0.000 1.080 268 D HN 0.085 nan 8.370 nan 0.000 0.498 269 V N -0.678 119.238 119.914 0.003 0.000 2.888 269 V HA 0.558 4.677 4.120 -0.002 0.000 0.309 269 V C -0.189 175.902 176.094 -0.005 0.000 1.114 269 V CA -0.989 61.301 62.300 -0.017 0.000 0.940 269 V CB 2.139 33.927 31.823 -0.059 0.000 1.021 269 V HN -0.225 nan 8.190 nan 0.000 0.426 270 S N 3.122 118.808 115.700 -0.024 0.000 2.541 270 S HA 0.843 5.312 4.470 -0.002 0.000 0.283 270 S C -0.899 173.667 174.600 -0.057 0.000 1.196 270 S CA -0.451 57.730 58.200 -0.031 0.000 1.062 270 S CB 1.245 64.382 63.200 -0.105 0.000 1.009 270 S HN 0.668 nan 8.310 nan 0.000 0.502 271 L N 4.430 125.650 121.223 -0.005 0.000 2.410 271 L HA 0.662 5.000 4.340 -0.002 0.000 0.270 271 L C -1.074 175.832 176.870 0.059 0.000 0.983 271 L CA -0.559 54.290 54.840 0.015 0.000 0.822 271 L CB 1.463 43.536 42.059 0.023 0.000 1.285 271 L HN 0.734 nan 8.230 nan 0.000 0.409 272 I N 3.011 123.642 120.570 0.102 0.000 2.545 272 I HA 0.735 4.904 4.170 -0.002 0.000 0.292 272 I C 0.094 176.352 176.117 0.234 0.000 1.040 272 I CA -0.248 61.133 61.300 0.135 0.000 1.068 272 I CB 2.082 40.158 38.000 0.126 0.000 1.251 272 I HN 0.694 nan 8.210 nan 0.000 0.424 273 G N 4.954 113.859 108.800 0.174 0.000 3.099 273 G HA2 0.442 4.401 3.960 -0.002 0.000 0.151 273 G HA3 0.442 4.401 3.960 -0.002 0.000 0.151 273 G C -1.986 173.111 174.900 0.328 0.000 1.265 273 G CA -0.186 45.038 45.100 0.208 0.000 0.981 273 G HN 0.517 nan 8.290 nan 0.000 0.601 274 Y N -0.726 119.628 120.300 0.091 0.000 2.337 274 Y HA 0.423 4.971 4.550 -0.002 0.000 0.318 274 Y C -0.599 175.306 175.900 0.010 0.000 1.258 274 Y CA -0.711 57.443 58.100 0.090 0.000 1.132 274 Y CB 1.633 40.176 38.460 0.139 0.000 1.307 274 Y HN 0.620 nan 8.280 nan 0.000 0.428 275 D N 1.669 122.255 120.400 0.311 0.000 2.663 275 D HA -0.156 4.482 4.640 -0.002 0.000 0.229 275 D C -0.451 175.881 176.300 0.053 0.000 0.497 275 D CA 1.031 55.159 54.000 0.213 0.000 0.890 275 D CB -0.819 40.068 40.800 0.145 0.000 1.523 275 D HN 0.488 nan 8.370 nan 0.000 0.688 276 N N 0.790 119.500 118.700 0.017 0.000 2.726 276 N HA -0.159 4.580 4.740 -0.002 0.000 0.253 276 N C -1.034 174.480 175.510 0.006 0.000 1.059 276 N CA 0.687 53.734 53.050 -0.005 0.000 0.701 276 N CB -1.196 37.355 38.487 0.106 0.000 0.899 276 N HN 0.241 nan 8.380 nan 0.000 0.548 277 V N 2.394 122.295 119.914 -0.021 0.000 2.637 277 V HA 0.097 4.216 4.120 -0.002 0.000 0.296 277 V C 2.138 178.224 176.094 -0.014 0.000 1.046 277 V CA 0.068 62.372 62.300 0.007 0.000 1.066 277 V CB 0.958 32.805 31.823 0.040 0.000 0.968 277 V HN 0.550 nan 8.190 nan 0.000 0.483 278 R N 3.355 123.868 120.500 0.021 0.000 2.246 278 R HA -0.246 4.093 4.340 -0.002 0.000 0.266 278 R C 1.214 177.550 176.300 0.059 0.000 1.163 278 R CA 2.435 58.558 56.100 0.039 0.000 0.992 278 R CB -0.217 30.115 30.300 0.053 0.000 0.895 278 R HN 0.964 nan 8.270 nan 0.000 0.465 279 N N -1.779 116.966 118.700 0.075 0.000 2.282 279 N HA 0.163 4.902 4.740 -0.002 0.000 0.240 279 N C 0.899 176.419 175.510 0.016 0.000 1.182 279 N CA 0.303 53.452 53.050 0.165 0.000 0.874 279 N CB 0.841 39.502 38.487 0.289 0.000 1.126 279 N HN 0.018 nan 8.380 nan 0.000 0.516 280 A N 1.746 124.318 122.820 -0.413 0.000 2.015 280 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 280 A C 2.244 179.450 177.584 -0.630 0.000 1.163 280 A CA 0.647 51.974 52.037 -1.184 0.000 0.646 280 A CB -0.515 17.984 19.000 -0.835 0.000 0.806 280 A HN 0.296 nan 8.150 nan 0.000 0.448 281 R N -1.217 119.052 120.500 -0.385 0.000 2.237 281 R HA -0.117 4.221 4.340 -0.002 0.000 0.219 281 R C 0.112 176.164 176.300 -0.414 0.000 1.080 281 R CA 1.092 56.942 56.100 -0.417 0.000 0.995 281 R CB -0.272 29.685 30.300 -0.573 0.000 0.875 281 R HN 0.595 nan 8.270 nan 0.000 0.462 282 Y N -0.942 119.398 120.300 0.067 0.000 2.524 282 Y HA 0.219 4.768 4.550 -0.002 0.000 0.266 282 Y C 0.043 176.137 175.900 0.324 0.000 1.180 282 Y CA -0.754 57.441 58.100 0.158 0.000 1.244 282 Y CB 0.076 38.614 38.460 0.130 0.000 1.125 282 Y HN -0.199 nan 8.280 nan 0.000 0.524 283 F N 0.136 120.146 119.950 0.101 0.000 2.399 283 F HA 0.334 4.860 4.527 -0.002 0.000 0.313 283 F C 0.938 176.775 175.800 0.061 0.000 1.202 283 F CA -0.806 57.239 58.000 0.075 0.000 1.192 283 F CB 0.503 39.530 39.000 0.045 0.000 1.256 283 F HN -0.352 nan 8.300 nan 0.000 0.558 284 T N 4.062 118.743 114.554 0.211 0.000 2.892 284 T HA 0.370 4.719 4.350 -0.002 0.000 0.311 284 T C -2.355 172.406 174.700 0.102 0.000 1.033 284 T CA -1.033 61.143 62.100 0.127 0.000 0.991 284 T CB 1.243 70.158 68.868 0.079 0.000 0.981 284 T HN 0.237 nan 8.240 nan 0.000 0.457 285 P HA 0.536 nan 4.420 nan 0.000 0.279 285 P C -0.725 176.649 177.300 0.123 0.000 1.276 285 P CA -0.736 62.423 63.100 0.099 0.000 0.801 285 P CB 0.607 32.348 31.700 0.068 0.000 1.127 286 A N 0.881 123.744 122.820 0.071 0.000 2.545 286 A HA 0.108 4.427 4.320 -0.002 0.000 0.253 286 A C 0.240 177.824 177.584 -0.000 0.000 1.074 286 A CA -0.093 51.953 52.037 0.015 0.000 0.760 286 A CB -1.103 17.866 19.000 -0.052 0.000 1.005 286 A HN 0.536 nan 8.150 nan 0.000 0.506 287 L N 3.504 124.706 121.223 -0.036 0.000 2.462 287 L HA 0.219 4.558 4.340 -0.002 0.000 0.272 287 L C 0.737 177.556 176.870 -0.085 0.000 1.166 287 L CA 1.002 55.813 54.840 -0.047 0.000 0.880 287 L CB 0.556 42.528 42.059 -0.145 0.000 1.142 287 L HN 0.669 nan 8.230 nan 0.000 0.473 288 T N 4.387 118.915 114.554 -0.044 0.000 2.780 288 T HA 0.484 4.833 4.350 -0.002 0.000 0.294 288 T C -0.059 174.583 174.700 -0.097 0.000 0.949 288 T CA 0.047 62.096 62.100 -0.085 0.000 1.074 288 T CB 0.525 69.360 68.868 -0.055 0.000 0.910 288 T HN 0.842 nan 8.240 nan 0.000 0.501 289 T N 2.701 117.167 114.554 -0.146 0.000 2.711 289 T HA 0.529 4.878 4.350 -0.002 0.000 0.302 289 T C -1.534 173.044 174.700 -0.204 0.000 1.373 289 T CA -0.695 61.325 62.100 -0.132 0.000 1.000 289 T CB 0.752 69.571 68.868 -0.082 0.000 1.483 289 T HN 0.236 nan 8.240 nan 0.000 0.499 290 I N 3.470 123.865 120.570 -0.292 0.000 2.342 290 I HA 0.307 4.476 4.170 -0.002 0.000 0.291 290 I C 0.452 176.379 176.117 -0.317 0.000 1.010 290 I CA -0.641 60.383 61.300 -0.460 0.000 1.308 290 I CB 0.760 38.147 38.000 -1.022 0.000 1.400 290 I HN 0.619 nan 8.210 nan 0.000 0.488 291 H N 6.798 125.727 119.070 -0.235 0.000 2.562 291 H HA 0.282 4.837 4.556 -0.002 0.000 0.314 291 H C -0.727 174.585 175.328 -0.027 0.000 1.079 291 H CA -0.545 55.439 56.048 -0.106 0.000 1.349 291 H CB 1.216 30.928 29.762 -0.083 0.000 1.432 291 H HN 0.596 nan 8.280 nan 0.000 0.479 292 Q N 6.537 126.030 119.800 -0.511 0.000 2.257 292 Q HA 0.337 4.676 4.340 -0.002 0.000 0.255 292 Q C -2.619 172.966 176.000 -0.692 0.000 0.920 292 Q CA -2.015 53.608 55.803 -0.299 0.000 0.927 292 Q CB 1.497 30.268 28.738 0.055 0.000 1.229 292 Q HN 0.445 nan 8.270 nan 0.000 0.433 293 P HA 0.149 nan 4.420 nan 0.000 0.268 293 P C -0.774 176.468 177.300 -0.098 0.000 1.541 293 P CA -0.156 62.892 63.100 -0.087 0.000 1.093 293 P CB 0.993 32.743 31.700 0.083 0.000 1.551 294 K N 1.692 122.009 120.400 -0.139 0.000 2.021 294 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 294 K C 1.327 177.877 176.600 -0.083 0.000 1.047 294 K CA 1.590 57.792 56.287 -0.141 0.000 0.943 294 K CB -0.540 31.850 32.500 -0.182 0.000 0.725 294 K HN 0.239 nan 8.250 nan 0.000 0.439 295 D N -0.119 120.257 120.400 -0.039 0.000 2.133 295 D HA -0.169 4.470 4.640 -0.002 0.000 0.192 295 D C 1.702 177.992 176.300 -0.017 0.000 1.001 295 D CA 1.966 55.951 54.000 -0.024 0.000 0.844 295 D CB -0.034 40.768 40.800 0.003 0.000 0.944 295 D HN 0.128 nan 8.370 nan 0.000 0.447 296 S N -0.043 115.659 115.700 0.002 0.000 2.387 296 S HA -0.085 4.384 4.470 -0.002 0.000 0.226 296 S C 2.021 176.617 174.600 -0.007 0.000 1.026 296 S CA 0.236 58.441 58.200 0.008 0.000 0.972 296 S CB -0.346 62.872 63.200 0.030 0.000 0.814 296 S HN 0.249 nan 8.310 nan 0.000 0.477 297 L N 1.477 122.684 121.223 -0.025 0.000 2.127 297 L HA -0.074 4.265 4.340 -0.002 0.000 0.211 297 L C 2.321 179.167 176.870 -0.040 0.000 1.089 297 L CA 1.333 56.150 54.840 -0.038 0.000 0.757 297 L CB -0.713 41.309 42.059 -0.061 0.000 0.899 297 L HN 0.470 nan 8.230 nan 0.000 0.434 298 G N -0.782 107.992 108.800 -0.043 0.000 2.417 298 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.212 298 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.212 298 G C 1.338 176.240 174.900 0.002 0.000 1.187 298 G CA 0.552 45.629 45.100 -0.038 0.000 0.804 298 G HN 0.553 nan 8.290 nan 0.000 0.534 299 E N 0.120 120.320 120.200 0.000 0.000 2.110 299 E HA -0.130 4.219 4.350 -0.002 0.000 0.193 299 E C 2.209 178.850 176.600 0.067 0.000 0.988 299 E CA 1.666 58.088 56.400 0.036 0.000 0.804 299 E CB -0.526 29.184 29.700 0.017 0.000 0.745 299 E HN 0.270 nan 8.360 nan 0.000 0.458 300 T N 0.371 114.942 114.554 0.028 0.000 2.746 300 T HA -0.070 4.279 4.350 -0.002 0.000 0.267 300 T C 1.824 176.528 174.700 0.007 0.000 1.039 300 T CA 1.368 63.477 62.100 0.015 0.000 1.142 300 T CB -0.284 68.583 68.868 -0.002 0.000 0.866 300 T HN 0.425 nan 8.240 nan 0.000 0.444 301 A N 0.826 123.650 122.820 0.007 0.000 1.898 301 A HA -0.008 4.311 4.320 -0.002 0.000 0.216 301 A C 1.981 179.574 177.584 0.014 0.000 1.181 301 A CA 1.223 53.252 52.037 -0.015 0.000 0.620 301 A CB -0.981 18.001 19.000 -0.030 0.000 0.819 301 A HN 0.484 nan 8.150 nan 0.000 0.442 302 F N 1.661 121.550 119.950 -0.102 0.000 2.161 302 F HA -0.212 4.314 4.527 -0.002 0.000 0.300 302 F C 1.976 177.699 175.800 -0.129 0.000 1.089 302 F CA 1.939 59.865 58.000 -0.123 0.000 1.282 302 F CB -0.200 38.735 39.000 -0.109 0.000 1.010 302 F HN 0.226 nan 8.300 nan 0.000 0.485 303 N N 0.105 118.798 118.700 -0.011 0.000 2.171 303 N HA -0.153 4.586 4.740 -0.002 0.000 0.184 303 N C 1.998 177.406 175.510 -0.170 0.000 1.021 303 N CA 1.699 54.682 53.050 -0.111 0.000 0.854 303 N CB -0.542 37.940 38.487 -0.008 0.000 0.994 303 N HN 0.347 nan 8.380 nan 0.000 0.426 304 M N 0.091 119.616 119.600 -0.126 0.000 2.108 304 M HA -0.152 4.327 4.480 -0.002 0.000 0.261 304 M C 1.991 178.185 176.300 -0.177 0.000 1.066 304 M CA 1.159 56.385 55.300 -0.124 0.000 1.107 304 M CB -0.251 32.290 32.600 -0.099 0.000 1.356 304 M HN 0.078 nan 8.290 nan 0.000 0.406 305 L N 0.192 121.271 121.223 -0.240 0.000 2.017 305 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 305 L C 2.176 178.824 176.870 -0.369 0.000 1.073 305 L CA 1.560 56.227 54.840 -0.289 0.000 0.745 305 L CB -0.638 41.228 42.059 -0.322 0.000 0.894 305 L HN 0.155 nan 8.230 nan 0.000 0.432 306 L N -0.199 120.694 121.223 -0.549 0.000 2.043 306 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 306 L C 2.194 178.896 176.870 -0.281 0.000 1.075 306 L CA 2.064 56.586 54.840 -0.531 0.000 0.752 306 L CB -0.979 40.714 42.059 -0.611 0.000 0.891 306 L HN 0.474 nan 8.230 nan 0.000 0.432 307 D N -0.671 119.599 120.400 -0.217 0.000 2.137 307 D HA -0.262 4.377 4.640 -0.002 0.000 0.193 307 D C 2.379 178.613 176.300 -0.110 0.000 0.993 307 D CA 1.733 55.654 54.000 -0.132 0.000 0.846 307 D CB -0.134 40.602 40.800 -0.107 0.000 0.990 307 D HN 0.136 nan 8.370 nan 0.000 0.448 308 R N -0.425 120.009 120.500 -0.110 0.000 2.134 308 R HA -0.180 4.159 4.340 -0.002 0.000 0.248 308 R C 2.636 178.890 176.300 -0.075 0.000 1.143 308 R CA 1.596 57.649 56.100 -0.080 0.000 0.957 308 R CB -0.492 29.758 30.300 -0.083 0.000 0.867 308 R HN 0.359 nan 8.270 nan 0.000 0.441 309 I N -0.696 119.806 120.570 -0.113 0.000 2.045 309 I HA -0.318 3.850 4.170 -0.002 0.000 0.233 309 I C 2.469 178.545 176.117 -0.068 0.000 1.048 309 I CA 1.616 62.861 61.300 -0.092 0.000 1.313 309 I CB -0.551 37.361 38.000 -0.146 0.000 1.043 309 I HN 0.151 nan 8.210 nan 0.000 0.393 310 V N 1.725 121.586 119.914 -0.088 0.000 2.216 310 V HA -0.248 3.870 4.120 -0.002 0.000 0.242 310 V C 1.237 177.308 176.094 -0.040 0.000 1.042 310 V CA 2.171 64.436 62.300 -0.057 0.000 0.991 310 V CB -0.792 31.000 31.823 -0.053 0.000 0.633 310 V HN 0.507 nan 8.190 nan 0.000 0.449 311 N N 0.808 119.482 118.700 -0.043 0.000 2.626 311 N HA 0.030 4.769 4.740 -0.002 0.000 0.226 311 N C 0.463 175.960 175.510 -0.023 0.000 1.376 311 N CA 0.263 53.296 53.050 -0.028 0.000 0.894 311 N CB -1.114 37.356 38.487 -0.028 0.000 1.218 311 N HN 0.605 nan 8.380 nan 0.000 0.492 312 K N 0.200 120.588 120.400 -0.020 0.000 3.421 312 K HA -0.301 4.018 4.320 -0.002 0.000 0.268 312 K C 0.273 176.868 176.600 -0.008 0.000 0.840 312 K CA 0.346 56.627 56.287 -0.010 0.000 0.627 312 K CB -0.736 31.766 32.500 0.003 0.000 1.561 312 K HN 0.457 nan 8.250 nan 0.000 0.458 313 R N 0.455 120.944 120.500 -0.018 0.000 2.784 313 R HA -0.038 4.301 4.340 -0.002 0.000 0.266 313 R C 0.785 177.084 176.300 -0.002 0.000 1.044 313 R CA 0.326 56.418 56.100 -0.013 0.000 1.151 313 R CB 0.573 30.858 30.300 -0.024 0.000 1.037 313 R HN 0.198 nan 8.270 nan 0.000 0.478 314 E N 1.150 121.354 120.200 0.005 0.000 2.441 314 E HA 0.042 4.391 4.350 -0.002 0.000 0.212 314 E C -0.544 176.069 176.600 0.022 0.000 0.840 314 E CA 0.338 56.749 56.400 0.019 0.000 1.143 314 E CB 0.630 30.343 29.700 0.021 0.000 1.153 314 E HN 0.614 nan 8.360 nan 0.000 0.539 315 E N 2.521 122.728 120.200 0.012 0.000 2.266 315 E HA 0.216 4.565 4.350 -0.002 0.000 0.277 315 E C -2.398 174.203 176.600 0.002 0.000 1.018 315 E CA -2.099 54.309 56.400 0.012 0.000 0.840 315 E CB 0.704 30.409 29.700 0.008 0.000 1.082 315 E HN -0.056 nan 8.360 nan 0.000 0.395 316 P HA -0.034 nan 4.420 nan 0.000 0.271 316 P C -0.961 176.328 177.300 -0.017 0.000 1.220 316 P CA -0.029 63.065 63.100 -0.011 0.000 0.768 316 P CB 0.825 32.523 31.700 -0.004 0.000 0.848 317 Q N 1.799 121.580 119.800 -0.031 0.000 2.416 317 Q HA 0.624 4.962 4.340 -0.002 0.000 0.279 317 Q C -1.116 174.864 176.000 -0.034 0.000 1.101 317 Q CA -0.716 55.069 55.803 -0.029 0.000 0.830 317 Q CB 1.939 30.656 28.738 -0.035 0.000 1.402 317 Q HN 0.531 nan 8.270 nan 0.000 0.445 318 S N 1.856 117.541 115.700 -0.026 0.000 2.603 318 S HA 0.644 5.113 4.470 -0.002 0.000 0.274 318 S C -1.349 173.238 174.600 -0.021 0.000 1.168 318 S CA -0.668 57.517 58.200 -0.024 0.000 0.963 318 S CB 0.658 63.852 63.200 -0.009 0.000 1.078 318 S HN 0.577 nan 8.310 nan 0.000 0.477 319 I N 2.715 123.268 120.570 -0.028 0.000 2.509 319 I HA 0.458 4.627 4.170 -0.002 0.000 0.293 319 I C 0.072 176.168 176.117 -0.034 0.000 1.020 319 I CA -0.639 60.648 61.300 -0.022 0.000 1.088 319 I CB 2.132 40.119 38.000 -0.021 0.000 1.267 319 I HN 0.680 nan 8.210 nan 0.000 0.430 320 E N 3.738 123.915 120.200 -0.037 0.000 2.283 320 E HA 0.548 4.897 4.350 -0.002 0.000 0.271 320 E C -1.189 175.325 176.600 -0.143 0.000 1.031 320 E CA -0.525 55.813 56.400 -0.104 0.000 0.868 320 E CB 2.839 32.478 29.700 -0.102 0.000 1.094 320 E HN 0.238 nan 8.360 nan 0.000 0.401 321 V N 2.516 122.278 119.914 -0.253 0.000 3.040 321 V HA 0.313 4.432 4.120 -0.002 0.000 0.312 321 V C -1.378 174.464 176.094 -0.420 0.000 1.115 321 V CA -0.599 61.590 62.300 -0.186 0.000 0.998 321 V CB 2.133 33.916 31.823 -0.067 0.000 1.042 321 V HN 0.666 nan 8.190 nan 0.000 0.433 322 H N 4.328 123.441 119.070 0.071 0.000 2.658 322 H HA 0.444 4.999 4.556 -0.002 0.000 0.337 322 H C -2.578 172.809 175.328 0.099 0.000 1.009 322 H CA -1.445 54.653 56.048 0.085 0.000 1.231 322 H CB 2.172 31.976 29.762 0.070 0.000 1.508 322 H HN 0.520 nan 8.280 nan 0.000 0.517 323 P HA 0.187 nan 4.420 nan 0.000 0.274 323 P C -0.327 177.049 177.300 0.126 0.000 1.231 323 P CA -0.423 62.770 63.100 0.155 0.000 0.790 323 P CB 1.643 33.434 31.700 0.151 0.000 0.951 324 R N 1.983 122.537 120.500 0.091 0.000 2.698 324 R HA 0.517 4.856 4.340 -0.002 0.000 0.275 324 R C -0.917 175.352 176.300 -0.052 0.000 1.001 324 R CA -1.124 54.992 56.100 0.025 0.000 0.896 324 R CB 1.155 31.474 30.300 0.032 0.000 1.218 324 R HN 0.360 nan 8.270 nan 0.000 0.462 325 L N 4.127 125.286 121.223 -0.107 0.000 2.416 325 L HA 0.359 4.697 4.340 -0.002 0.000 0.272 325 L C -0.820 175.939 176.870 -0.185 0.000 1.161 325 L CA -0.050 54.675 54.840 -0.191 0.000 0.845 325 L CB 0.656 42.569 42.059 -0.244 0.000 1.119 325 L HN 0.705 nan 8.230 nan 0.000 0.464 326 I N 4.870 125.312 120.570 -0.215 0.000 2.411 326 I HA 0.288 4.457 4.170 -0.002 0.000 0.284 326 I C -0.130 175.858 176.117 -0.216 0.000 1.012 326 I CA -0.524 60.666 61.300 -0.183 0.000 1.119 326 I CB 1.764 39.678 38.000 -0.144 0.000 1.261 326 I HN 0.619 nan 8.210 nan 0.000 0.448 327 E N 5.320 125.407 120.200 -0.188 0.000 2.223 327 E HA 0.328 4.677 4.350 -0.002 0.000 0.282 327 E C -0.080 176.469 176.600 -0.085 0.000 1.046 327 E CA -0.055 56.257 56.400 -0.147 0.000 0.857 327 E CB 1.780 31.446 29.700 -0.057 0.000 1.055 327 E HN 0.436 nan 8.360 nan 0.000 0.409 328 R N 1.533 121.993 120.500 -0.066 0.000 2.893 328 R HA 0.387 4.726 4.340 -0.002 0.000 0.108 328 R C -0.090 176.208 176.300 -0.004 0.000 0.889 328 R CA -0.363 55.707 56.100 -0.051 0.000 0.627 328 R CB 0.743 30.996 30.300 -0.079 0.000 0.778 328 R HN 0.349 nan 8.270 nan 0.000 0.360 329 R N -0.055 120.448 120.500 0.006 0.000 2.727 329 R HA 0.257 4.596 4.340 -0.002 0.000 0.410 329 R C -0.074 176.256 176.300 0.049 0.000 1.101 329 R CA 0.245 56.364 56.100 0.033 0.000 1.045 329 R CB 1.130 31.446 30.300 0.026 0.000 1.380 329 R HN 0.416 nan 8.270 nan 0.000 0.587 330 S N -1.210 114.524 115.700 0.055 0.000 2.554 330 S HA 0.215 4.684 4.470 -0.002 0.000 0.226 330 S C 0.445 175.091 174.600 0.076 0.000 0.980 330 S CA -0.310 57.928 58.200 0.063 0.000 0.939 330 S CB 0.591 63.829 63.200 0.064 0.000 0.832 330 S HN 0.025 nan 8.310 nan 0.000 0.486 331 V N 1.328 121.307 119.914 0.108 0.000 2.769 331 V HA 0.909 5.028 4.120 -0.002 0.000 0.312 331 V C -0.064 176.114 176.094 0.139 0.000 1.061 331 V CA -0.391 61.994 62.300 0.142 0.000 0.931 331 V CB 1.527 33.498 31.823 0.247 0.000 1.010 331 V HN 0.554 nan 8.190 nan 0.000 0.433 332 A N 1.866 124.783 122.820 0.163 0.000 2.527 332 A HA 0.745 5.063 4.320 -0.002 0.000 0.293 332 A C -1.063 176.613 177.584 0.154 0.000 1.117 332 A CA -0.740 51.374 52.037 0.128 0.000 0.723 332 A CB 1.192 20.256 19.000 0.106 0.000 1.313 332 A HN 0.729 nan 8.150 nan 0.000 0.411 333 D N 0.655 121.073 120.400 0.031 0.000 2.423 333 D HA 0.394 5.033 4.640 -0.002 0.000 0.238 333 D C 0.657 176.831 176.300 -0.211 0.000 1.142 333 D CA 1.080 55.038 54.000 -0.070 0.000 0.884 333 D CB 1.089 41.852 40.800 -0.062 0.000 1.199 333 D HN 0.719 nan 8.370 nan 0.000 0.438 334 G N 0.905 109.419 108.800 -0.478 0.000 2.511 334 G HA2 0.358 4.317 3.960 -0.002 0.000 0.316 334 G HA3 0.358 4.317 3.960 -0.002 0.000 0.316 334 G C -1.786 172.982 174.900 -0.220 0.000 1.210 334 G CA -1.135 43.586 45.100 -0.633 0.000 0.969 334 G HN 0.196 nan 8.290 nan 0.000 0.492 335 P HA -0.071 nan 4.420 nan 0.000 0.222 335 P C 0.625 177.699 177.300 -0.376 0.000 1.142 335 P CA 1.095 64.033 63.100 -0.270 0.000 0.788 335 P CB 0.032 31.497 31.700 -0.390 0.000 0.767 336 F N -2.053 117.872 119.950 -0.042 0.000 2.678 336 F HA 0.290 4.815 4.527 -0.002 0.000 0.305 336 F C 2.212 178.080 175.800 0.114 0.000 1.090 336 F CA -0.377 57.650 58.000 0.045 0.000 1.272 336 F CB -0.308 38.667 39.000 -0.042 0.000 1.060 336 F HN -0.257 nan 8.300 nan 0.000 0.576 337 R N 0.887 121.476 120.500 0.148 0.000 2.119 337 R HA -0.196 4.143 4.340 -0.002 0.000 0.246 337 R C 1.104 177.445 176.300 0.068 0.000 1.146 337 R CA 2.029 58.171 56.100 0.069 0.000 0.962 337 R CB -0.299 29.992 30.300 -0.016 0.000 0.863 337 R HN 0.206 nan 8.270 nan 0.000 0.442 338 D N -0.891 119.544 120.400 0.058 0.000 2.277 338 D HA -0.098 4.541 4.640 -0.002 0.000 0.208 338 D C 0.092 176.295 176.300 -0.162 0.000 0.962 338 D CA 0.875 54.813 54.000 -0.103 0.000 0.865 338 D CB 0.031 40.682 40.800 -0.249 0.000 0.939 338 D HN 0.268 nan 8.370 nan 0.000 0.510 339 Y N 0.942 121.257 120.300 0.025 0.000 2.928 339 Y HA 0.341 4.890 4.550 -0.002 0.000 0.390 339 Y C 0.658 176.592 175.900 0.056 0.000 1.101 339 Y CA -0.203 57.927 58.100 0.050 0.000 1.777 339 Y CB -0.217 38.303 38.460 0.101 0.000 1.720 339 Y HN -0.329 nan 8.280 nan 0.000 0.484 340 R N 0.000 120.574 120.500 0.123 0.000 2.786 340 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 340 R CA 0.000 56.148 56.100 0.080 0.000 0.921 340 R CB 0.000 30.335 30.300 0.058 0.000 0.687 340 R HN 0.000 nan 8.270 nan 0.000 0.535