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 1tko_1_C DATA FIRST_RESID 7 DATA SEQUENCE ARATAGEVEG SDALRMDADR AEQCVDALNA DLANVYVLYH QLKKHHWNVE DATA SEQUENCE GAEFRDLHLF LGEAAETAEE VADELAERVQ ALGGVPHASP ETLQAEASVD DATA SEQUENCE VEDEDVYDIR TSLANDMAIY GDIIEATREH TELAENLGDH ATAHMLREGL DATA SEQUENCE IELEDDAHHI EHYLEDDTLV TQGAL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.585 177.584 0.001 0.000 1.274 7 A CA 0.000 52.038 52.037 0.002 0.000 0.836 7 A CB 0.000 19.002 19.000 0.003 0.000 0.831 8 R N 0.594 121.094 120.500 0.001 0.000 2.148 8 R HA 0.219 4.559 4.340 0.001 0.000 0.227 8 R C 0.876 177.175 176.300 -0.001 0.000 1.103 8 R CA 1.689 57.788 56.100 -0.000 0.000 0.983 8 R CB 0.180 30.480 30.300 -0.001 0.000 0.874 8 R HN 1.045 nan 8.270 nan 0.000 0.451 9 A N -0.466 122.354 122.820 -0.000 0.000 2.587 9 A HA 0.523 4.843 4.320 0.001 0.000 0.293 9 A C -1.038 176.546 177.584 0.001 0.000 1.087 9 A CA -0.568 51.468 52.037 -0.002 0.000 0.692 9 A CB 2.030 21.028 19.000 -0.004 0.000 1.291 9 A HN -0.031 nan 8.150 nan 0.000 0.407 10 T N 1.638 116.192 114.554 0.001 0.000 2.807 10 T HA 0.612 4.962 4.350 0.001 0.000 0.279 10 T C 0.372 175.076 174.700 0.006 0.000 0.993 10 T CA 0.412 62.515 62.100 0.005 0.000 0.970 10 T CB 1.291 70.162 68.868 0.005 0.000 0.950 10 T HN 1.518 nan 8.240 nan 0.000 0.441 11 A N 2.082 124.911 122.820 0.015 0.000 2.584 11 A HA 0.474 4.794 4.320 0.001 0.000 0.239 11 A C 1.588 179.185 177.584 0.021 0.000 1.043 11 A CA 0.774 52.825 52.037 0.024 0.000 0.756 11 A CB -0.828 18.200 19.000 0.047 0.000 0.963 11 A HN 1.582 nan 8.150 nan 0.000 0.511 12 G N 1.823 110.630 108.800 0.011 0.000 2.284 12 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 12 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 12 G C 0.102 175.000 174.900 -0.004 0.000 1.009 12 G CA 0.295 45.400 45.100 0.010 0.000 0.625 12 G HN 0.850 nan 8.290 nan 0.000 0.501 13 E N -0.043 120.153 120.200 -0.007 0.000 2.331 13 E HA 0.529 4.879 4.350 0.001 0.000 0.272 13 E C -0.416 176.173 176.600 -0.019 0.000 1.036 13 E CA -0.217 56.177 56.400 -0.010 0.000 0.864 13 E CB 2.164 31.860 29.700 -0.007 0.000 1.035 13 E HN 0.170 nan 8.360 nan 0.000 0.408 14 V N 3.460 123.362 119.914 -0.019 0.000 2.454 14 V HA 0.019 4.140 4.120 0.001 0.000 0.267 14 V C 0.471 176.554 176.094 -0.020 0.000 0.993 14 V CA -0.513 61.772 62.300 -0.024 0.000 0.836 14 V CB 0.728 32.533 31.823 -0.030 0.000 1.055 14 V HN 0.767 nan 8.190 nan 0.000 0.452 15 E N 2.809 122.998 120.200 -0.017 0.000 2.516 15 E HA 0.295 4.645 4.350 0.001 0.000 0.199 15 E C 1.177 177.767 176.600 -0.016 0.000 1.069 15 E CA 0.590 56.981 56.400 -0.014 0.000 0.876 15 E CB 0.265 29.958 29.700 -0.012 0.000 0.843 15 E HN 0.885 nan 8.360 nan 0.000 0.530 16 G N 0.782 109.570 108.800 -0.019 0.000 2.598 16 G HA2 -0.280 3.681 3.960 0.001 0.000 0.244 16 G HA3 -0.280 3.681 3.960 0.001 0.000 0.244 16 G C -0.383 174.507 174.900 -0.017 0.000 1.302 16 G CA -0.102 44.986 45.100 -0.019 0.000 0.903 16 G HN 0.506 nan 8.290 nan 0.000 0.575 17 S N -0.973 114.718 115.700 -0.015 0.000 2.649 17 S HA 0.535 5.006 4.470 0.001 0.000 0.274 17 S C 0.361 174.955 174.600 -0.010 0.000 1.176 17 S CA 0.511 58.704 58.200 -0.012 0.000 0.988 17 S CB 1.481 64.674 63.200 -0.013 0.000 1.071 17 S HN 0.554 nan 8.310 nan 0.000 0.478 18 D N 3.409 123.804 120.400 -0.008 0.000 2.162 18 D HA 0.023 4.664 4.640 0.001 0.000 0.203 18 D C 2.088 178.385 176.300 -0.006 0.000 0.967 18 D CA 1.283 55.279 54.000 -0.007 0.000 0.840 18 D CB -0.069 40.728 40.800 -0.006 0.000 0.972 18 D HN 0.640 nan 8.370 nan 0.000 0.482 19 A N 1.018 123.834 122.820 -0.005 0.000 1.902 19 A HA -0.089 4.231 4.320 0.001 0.000 0.217 19 A C 2.194 179.776 177.584 -0.004 0.000 1.181 19 A CA 0.855 52.890 52.037 -0.004 0.000 0.623 19 A CB -0.617 18.381 19.000 -0.004 0.000 0.818 19 A HN 0.198 nan 8.150 nan 0.000 0.443 20 L N -1.320 119.900 121.223 -0.005 0.000 2.591 20 L HA 0.084 4.424 4.340 0.001 0.000 0.228 20 L C 0.194 177.061 176.870 -0.005 0.000 1.133 20 L CA -0.321 54.516 54.840 -0.005 0.000 0.880 20 L CB -0.097 41.958 42.059 -0.006 0.000 1.033 20 L HN 0.275 nan 8.230 nan 0.000 0.450 21 R N 0.336 120.832 120.500 -0.006 0.000 3.333 21 R HA -0.197 4.144 4.340 0.001 0.000 0.256 21 R C -0.370 175.924 176.300 -0.010 0.000 1.010 21 R CA 0.673 56.770 56.100 -0.006 0.000 0.680 21 R CB -1.939 28.359 30.300 -0.003 0.000 1.102 21 R HN 0.270 nan 8.270 nan 0.000 0.440 22 M N 1.883 121.475 119.600 -0.013 0.000 2.085 22 M HA 0.205 4.686 4.480 0.001 0.000 0.309 22 M C -0.495 175.794 176.300 -0.018 0.000 0.947 22 M CA -0.815 54.474 55.300 -0.018 0.000 0.918 22 M CB 1.150 33.737 32.600 -0.021 0.000 1.504 22 M HN 0.175 nan 8.290 nan 0.000 0.420 23 D N 3.526 123.915 120.400 -0.018 0.000 2.345 23 D HA 0.177 4.818 4.640 0.001 0.000 0.247 23 D C 0.651 176.940 176.300 -0.020 0.000 1.108 23 D CA -0.003 53.987 54.000 -0.017 0.000 0.894 23 D CB 1.117 41.908 40.800 -0.015 0.000 1.203 23 D HN 0.734 nan 8.370 nan 0.000 0.430 24 A N 2.273 125.083 122.820 -0.018 0.000 2.139 24 A HA -0.269 4.051 4.320 0.001 0.000 0.221 24 A C 1.792 179.363 177.584 -0.021 0.000 1.159 24 A CA 1.677 53.703 52.037 -0.019 0.000 0.662 24 A CB -0.512 18.478 19.000 -0.016 0.000 0.796 24 A HN 0.796 nan 8.150 nan 0.000 0.463 25 D N -0.650 119.738 120.400 -0.019 0.000 2.085 25 D HA -0.135 4.505 4.640 0.001 0.000 0.199 25 D C 2.209 178.494 176.300 -0.025 0.000 0.981 25 D CA 1.056 55.045 54.000 -0.019 0.000 0.834 25 D CB -0.087 40.703 40.800 -0.016 0.000 0.992 25 D HN 0.435 nan 8.370 nan 0.000 0.457 26 R N 0.502 120.986 120.500 -0.027 0.000 2.073 26 R HA -0.095 4.245 4.340 0.001 0.000 0.234 26 R C 2.532 178.808 176.300 -0.039 0.000 1.134 26 R CA 1.129 57.209 56.100 -0.034 0.000 0.952 26 R CB -0.419 29.859 30.300 -0.037 0.000 0.850 26 R HN 0.156 nan 8.270 nan 0.000 0.433 27 A N 1.479 124.277 122.820 -0.037 0.000 1.859 27 A HA -0.323 3.997 4.320 0.001 0.000 0.218 27 A C 2.038 179.595 177.584 -0.045 0.000 1.209 27 A CA 2.082 54.095 52.037 -0.040 0.000 0.639 27 A CB -0.832 18.148 19.000 -0.033 0.000 0.835 27 A HN 0.503 nan 8.150 nan 0.000 0.450 28 E N -0.438 119.738 120.200 -0.039 0.000 2.187 28 E HA -0.310 4.041 4.350 0.001 0.000 0.199 28 E C 2.120 178.690 176.600 -0.050 0.000 1.004 28 E CA 1.767 58.143 56.400 -0.041 0.000 0.813 28 E CB -0.202 29.480 29.700 -0.030 0.000 0.736 28 E HN 0.801 nan 8.360 nan 0.000 0.468 29 Q N -0.515 119.254 119.800 -0.051 0.000 2.050 29 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 29 Q C 2.486 178.431 176.000 -0.093 0.000 0.980 29 Q CA 1.638 57.404 55.803 -0.061 0.000 0.840 29 Q CB -0.121 28.586 28.738 -0.051 0.000 0.898 29 Q HN 0.446 nan 8.270 nan 0.000 0.424 30 C N -0.131 119.115 119.300 -0.089 0.000 2.462 30 C HA -0.075 4.386 4.460 0.001 0.000 0.278 30 C C 2.711 177.630 174.990 -0.119 0.000 1.253 30 C CA 0.337 59.289 59.018 -0.110 0.000 1.713 30 C CB -0.799 26.893 27.740 -0.079 0.000 2.049 30 C HN 0.332 nan 8.230 nan 0.000 0.477 31 V N 1.512 121.373 119.914 -0.089 0.000 2.439 31 V HA -0.263 3.858 4.120 0.001 0.000 0.253 31 V C 1.813 177.848 176.094 -0.099 0.000 1.074 31 V CA 2.424 64.671 62.300 -0.088 0.000 1.076 31 V CB -0.786 30.994 31.823 -0.073 0.000 0.664 31 V HN 0.527 nan 8.190 nan 0.000 0.461 32 D N -0.159 120.184 120.400 -0.095 0.000 2.162 32 D HA 0.028 4.668 4.640 0.001 0.000 0.203 32 D C 2.181 178.414 176.300 -0.113 0.000 0.967 32 D CA 1.286 55.240 54.000 -0.077 0.000 0.840 32 D CB -0.263 40.504 40.800 -0.056 0.000 0.972 32 D HN 0.431 nan 8.370 nan 0.000 0.482 33 A N 0.393 123.076 122.820 -0.229 0.000 1.854 33 A HA -0.071 4.250 4.320 0.001 0.000 0.214 33 A C 2.192 179.598 177.584 -0.296 0.000 1.192 33 A CA 0.807 52.533 52.037 -0.519 0.000 0.611 33 A CB -0.817 17.642 19.000 -0.902 0.000 0.832 33 A HN 0.160 nan 8.150 nan 0.000 0.442 34 L N -0.256 120.859 121.223 -0.180 0.000 1.989 34 L HA -0.229 4.112 4.340 0.001 0.000 0.211 34 L C 2.450 179.309 176.870 -0.019 0.000 1.071 34 L CA 1.556 56.362 54.840 -0.057 0.000 0.749 34 L CB -0.766 41.255 42.059 -0.062 0.000 0.890 34 L HN 0.414 nan 8.230 nan 0.000 0.431 35 N N 0.060 118.723 118.700 -0.061 0.000 2.272 35 N HA -0.152 4.588 4.740 0.001 0.000 0.185 35 N C 1.721 177.290 175.510 0.098 0.000 1.014 35 N CA 1.380 54.381 53.050 -0.081 0.000 0.870 35 N CB 0.063 38.387 38.487 -0.272 0.000 0.975 35 N HN 0.352 nan 8.380 nan 0.000 0.433 36 A N 0.652 123.535 122.820 0.105 0.000 1.897 36 A HA -0.102 4.218 4.320 0.001 0.000 0.215 36 A C 1.881 179.558 177.584 0.155 0.000 1.181 36 A CA 1.324 53.456 52.037 0.159 0.000 0.620 36 A CB -0.270 18.821 19.000 0.152 0.000 0.821 36 A HN 0.136 nan 8.150 nan 0.000 0.443 37 D N -0.345 120.146 120.400 0.151 0.000 2.117 37 D HA -0.112 4.529 4.640 0.001 0.000 0.198 37 D C 1.881 178.229 176.300 0.080 0.000 0.982 37 D CA 1.177 55.246 54.000 0.115 0.000 0.828 37 D CB -0.473 40.403 40.800 0.128 0.000 0.967 37 D HN 0.305 nan 8.370 nan 0.000 0.464 38 L N 1.239 122.512 121.223 0.082 0.000 2.021 38 L HA -0.218 4.122 4.340 0.001 0.000 0.215 38 L C 2.064 179.030 176.870 0.160 0.000 1.074 38 L CA 2.156 57.045 54.840 0.081 0.000 0.760 38 L CB -0.911 41.204 42.059 0.094 0.000 0.889 38 L HN -0.005 nan 8.230 nan 0.000 0.433 39 A N -0.628 122.318 122.820 0.209 0.000 1.902 39 A HA -0.202 4.118 4.320 0.001 0.000 0.217 39 A C 2.129 179.797 177.584 0.140 0.000 1.181 39 A CA 1.775 53.929 52.037 0.195 0.000 0.623 39 A CB -0.764 18.322 19.000 0.142 0.000 0.818 39 A HN 0.649 nan 8.150 nan 0.000 0.443 40 N N 0.157 118.913 118.700 0.094 0.000 2.142 40 N HA -0.115 4.626 4.740 0.001 0.000 0.186 40 N C 1.760 177.287 175.510 0.028 0.000 1.023 40 N CA 1.657 54.737 53.050 0.050 0.000 0.852 40 N CB -0.427 38.075 38.487 0.026 0.000 0.998 40 N HN 0.266 nan 8.380 nan 0.000 0.424 41 V N 0.456 120.377 119.914 0.011 0.000 2.427 41 V HA -0.204 3.917 4.120 0.001 0.000 0.248 41 V C 1.842 177.939 176.094 0.005 0.000 1.051 41 V CA 1.263 63.532 62.300 -0.051 0.000 1.048 41 V CB -0.686 31.069 31.823 -0.115 0.000 0.666 41 V HN 0.326 nan 8.190 nan 0.000 0.456 42 Y N 0.124 120.450 120.300 0.043 0.000 2.373 42 Y HA -0.158 4.393 4.550 0.000 0.000 0.293 42 Y C 2.402 178.430 175.900 0.212 0.000 1.129 42 Y CA 1.121 59.285 58.100 0.107 0.000 1.226 42 Y CB 0.333 38.852 38.460 0.098 0.000 1.000 42 Y HN 0.294 nan 8.280 nan 0.000 0.549 43 V N -1.930 118.158 119.914 0.290 0.000 2.649 43 V HA -0.167 3.953 4.120 0.001 0.000 0.248 43 V C 1.947 178.110 176.094 0.115 0.000 1.054 43 V CA 1.181 63.605 62.300 0.206 0.000 1.073 43 V CB -0.672 31.208 31.823 0.096 0.000 0.699 43 V HN 0.347 nan 8.190 nan 0.000 0.463 44 L N 0.368 121.615 121.223 0.040 0.000 2.046 44 L HA -0.089 4.251 4.340 0.001 0.000 0.208 44 L C 2.437 179.259 176.870 -0.080 0.000 1.077 44 L CA 2.715 57.498 54.840 -0.095 0.000 0.747 44 L CB -1.291 40.639 42.059 -0.214 0.000 0.896 44 L HN 0.554 nan 8.230 nan 0.000 0.432 45 Y N -0.153 120.080 120.300 -0.112 0.000 2.081 45 Y HA -0.321 4.229 4.550 0.000 0.000 0.280 45 Y C 2.707 178.476 175.900 -0.219 0.000 1.163 45 Y CA 2.395 60.395 58.100 -0.166 0.000 1.135 45 Y CB -0.711 37.684 38.460 -0.107 0.000 0.970 45 Y HN 0.378 nan 8.280 nan 0.000 0.498 46 H N -0.283 118.661 119.070 -0.210 0.000 2.421 46 H HA -0.155 4.401 4.556 0.001 0.000 0.298 46 H C 2.169 177.262 175.328 -0.391 0.000 1.087 46 H CA 1.802 57.639 56.048 -0.351 0.000 1.330 46 H CB -0.146 29.579 29.762 -0.063 0.000 1.388 46 H HN 0.550 nan 8.280 nan 0.000 0.526 47 Q N 0.575 120.248 119.800 -0.213 0.000 2.096 47 Q HA -0.037 4.303 4.340 0.001 0.000 0.197 47 Q C 2.425 178.068 176.000 -0.595 0.000 0.964 47 Q CA 0.527 56.111 55.803 -0.366 0.000 0.838 47 Q CB 0.102 28.679 28.738 -0.268 0.000 0.906 47 Q HN 0.352 nan 8.270 nan 0.000 0.444 48 L N 0.412 121.373 121.223 -0.437 0.000 2.083 48 L HA -0.214 4.126 4.340 0.001 0.000 0.209 48 L C 2.410 179.000 176.870 -0.466 0.000 1.083 48 L CA 0.942 55.570 54.840 -0.353 0.000 0.752 48 L CB -0.418 41.485 42.059 -0.261 0.000 0.899 48 L HN 0.153 nan 8.230 nan 0.000 0.433 49 K N 0.481 120.446 120.400 -0.725 0.000 2.009 49 K HA -0.233 4.088 4.320 0.001 0.000 0.210 49 K C 1.960 177.849 176.600 -1.186 0.000 1.049 49 K CA 1.389 57.023 56.287 -1.089 0.000 0.929 49 K CB -0.445 31.213 32.500 -1.403 0.000 0.714 49 K HN 0.250 nan 8.250 nan 0.000 0.440 50 K N 0.873 120.770 120.400 -0.837 0.000 2.034 50 K HA -0.225 4.096 4.320 0.001 0.000 0.214 50 K C 2.022 178.630 176.600 0.013 0.000 1.051 50 K CA 1.949 58.079 56.287 -0.262 0.000 0.931 50 K CB -0.281 32.151 32.500 -0.113 0.000 0.715 50 K HN 0.394 nan 8.250 nan 0.000 0.446 51 H N -2.084 116.956 119.070 -0.050 0.000 2.421 51 H HA -0.146 4.410 4.556 0.001 0.000 0.298 51 H C 2.219 177.594 175.328 0.078 0.000 1.087 51 H CA 1.092 57.166 56.048 0.043 0.000 1.330 51 H CB -0.108 29.683 29.762 0.049 0.000 1.388 51 H HN 0.476 nan 8.280 nan 0.000 0.526 52 H N 0.203 119.259 119.070 -0.023 0.000 2.321 52 H HA -0.182 4.374 4.556 0.000 0.000 0.300 52 H C 1.722 177.203 175.328 0.255 0.000 1.087 52 H CA 1.824 57.854 56.048 -0.030 0.000 1.319 52 H CB -0.234 29.320 29.762 -0.346 0.000 1.379 52 H HN 0.343 nan 8.280 nan 0.000 0.501 53 W N 0.763 122.121 121.300 0.097 0.000 2.381 53 W HA -0.043 4.617 4.660 0.000 0.000 0.301 53 W C 1.810 178.361 176.519 0.053 0.000 1.205 53 W CA 0.758 58.133 57.345 0.050 0.000 1.285 53 W CB -0.764 28.744 29.460 0.080 0.000 1.133 53 W HN 0.362 nan 8.180 nan 0.000 0.521 54 N N 0.098 118.995 118.700 0.328 0.000 2.368 54 N HA -0.063 4.678 4.740 0.001 0.000 0.176 54 N C 0.727 176.318 175.510 0.134 0.000 1.021 54 N CA 0.254 53.421 53.050 0.195 0.000 0.888 54 N CB -0.321 38.278 38.487 0.188 0.000 0.995 54 N HN -0.192 nan 8.380 nan 0.000 0.437 55 V N 2.190 122.212 119.914 0.179 0.000 2.726 55 V HA -0.160 3.961 4.120 0.001 0.000 0.304 55 V C 0.079 176.261 176.094 0.145 0.000 1.115 55 V CA 0.900 63.300 62.300 0.166 0.000 1.264 55 V CB -0.010 31.943 31.823 0.217 0.000 0.867 55 V HN 0.227 nan 8.190 nan 0.000 0.498 56 E N 3.983 124.221 120.200 0.063 0.000 2.445 56 E HA 0.818 5.168 4.350 0.001 0.000 0.273 56 E C 0.026 176.646 176.600 0.034 0.000 0.961 56 E CA -0.359 56.002 56.400 -0.065 0.000 0.807 56 E CB 2.124 31.747 29.700 -0.128 0.000 1.362 56 E HN 1.191 nan 8.360 nan 0.000 0.453 57 G N -0.231 108.569 108.800 -0.001 0.000 2.352 57 G HA2 0.040 4.001 3.960 0.001 0.000 0.324 57 G HA3 0.040 4.001 3.960 0.001 0.000 0.324 57 G C 0.281 175.251 174.900 0.118 0.000 1.249 57 G CA -0.144 44.986 45.100 0.051 0.000 1.053 57 G HN 0.607 nan 8.290 nan 0.000 0.492 58 A N -0.867 122.006 122.820 0.088 0.000 1.929 58 A HA 0.310 4.631 4.320 0.001 0.000 0.216 58 A C 1.621 179.268 177.584 0.105 0.000 1.176 58 A CA 2.361 54.452 52.037 0.090 0.000 0.628 58 A CB -0.298 18.734 19.000 0.053 0.000 0.816 58 A HN 0.790 nan 8.150 nan 0.000 0.444 59 E N -0.606 119.647 120.200 0.089 0.000 2.423 59 E HA 0.211 4.561 4.350 0.001 0.000 0.198 59 E C 0.767 177.399 176.600 0.055 0.000 1.038 59 E CA -0.350 56.083 56.400 0.053 0.000 1.011 59 E CB -0.346 29.368 29.700 0.023 0.000 1.118 59 E HN 0.670 nan 8.360 nan 0.000 0.451 60 F N 1.344 121.292 119.950 -0.003 0.000 2.069 60 F HA -0.163 4.364 4.527 0.000 0.000 0.298 60 F C 2.088 177.915 175.800 0.045 0.000 1.113 60 F CA 1.568 59.570 58.000 0.003 0.000 1.214 60 F CB -0.008 38.980 39.000 -0.020 0.000 0.978 60 F HN -0.030 nan 8.300 nan 0.000 0.474 61 R N 0.160 120.007 120.500 -1.089 0.000 2.092 61 R HA -0.179 4.162 4.340 0.001 0.000 0.231 61 R C 2.136 178.257 176.300 -0.299 0.000 1.119 61 R CA 1.728 57.248 56.100 -0.967 0.000 0.970 61 R CB -0.734 29.173 30.300 -0.655 0.000 0.864 61 R HN 0.460 nan 8.270 nan 0.000 0.440 62 D N 0.306 120.614 120.400 -0.153 0.000 2.117 62 D HA -0.152 4.488 4.640 0.001 0.000 0.197 62 D C 1.864 178.198 176.300 0.056 0.000 0.987 62 D CA 1.243 55.239 54.000 -0.007 0.000 0.829 62 D CB -0.018 40.806 40.800 0.040 0.000 0.961 62 D HN 0.277 nan 8.370 nan 0.000 0.460 63 L N -0.721 120.495 121.223 -0.012 0.000 2.156 63 L HA -0.089 4.252 4.340 0.001 0.000 0.208 63 L C 2.442 179.414 176.870 0.170 0.000 1.095 63 L CA 0.797 55.653 54.840 0.026 0.000 0.770 63 L CB -0.479 41.523 42.059 -0.095 0.000 0.914 63 L HN 0.177 nan 8.230 nan 0.000 0.439 64 H N 0.530 119.597 119.070 -0.005 0.000 2.319 64 H HA -0.176 4.381 4.556 0.000 0.000 0.299 64 H C 2.103 177.537 175.328 0.178 0.000 1.092 64 H CA 1.892 57.959 56.048 0.032 0.000 1.302 64 H CB -0.030 29.631 29.762 -0.169 0.000 1.373 64 H HN 0.151 nan 8.280 nan 0.000 0.497 65 L N -1.163 120.106 121.223 0.077 0.000 2.072 65 L HA -0.093 4.247 4.340 0.001 0.000 0.205 65 L C 2.299 179.207 176.870 0.063 0.000 1.079 65 L CA 1.122 55.987 54.840 0.042 0.000 0.752 65 L CB -0.567 41.533 42.059 0.068 0.000 0.906 65 L HN 0.262 nan 8.230 nan 0.000 0.436 66 F N 1.075 121.039 119.950 0.023 0.000 2.069 66 F HA -0.237 4.290 4.527 0.000 0.000 0.298 66 F C 2.166 177.991 175.800 0.042 0.000 1.113 66 F CA 1.646 59.678 58.000 0.053 0.000 1.214 66 F CB -0.371 38.710 39.000 0.134 0.000 0.978 66 F HN -0.144 nan 8.300 nan 0.000 0.474 67 L N 0.123 121.264 121.223 -0.137 0.000 2.131 67 L HA -0.121 4.219 4.340 0.001 0.000 0.210 67 L C 2.801 179.471 176.870 -0.333 0.000 1.092 67 L CA 1.189 55.882 54.840 -0.245 0.000 0.759 67 L CB -1.541 40.558 42.059 0.067 0.000 0.903 67 L HN 0.394 nan 8.230 nan 0.000 0.435 68 G N -0.234 108.374 108.800 -0.319 0.000 2.421 68 G HA2 -0.230 3.730 3.960 0.001 0.000 0.216 68 G HA3 -0.230 3.730 3.960 0.001 0.000 0.216 68 G C 1.422 176.096 174.900 -0.376 0.000 1.171 68 G CA 0.589 45.321 45.100 -0.613 0.000 0.775 68 G HN 0.403 nan 8.290 nan 0.000 0.543 69 E N 0.585 120.621 120.200 -0.273 0.000 2.077 69 E HA -0.032 4.318 4.350 0.001 0.000 0.193 69 E C 2.924 179.392 176.600 -0.220 0.000 0.989 69 E CA 0.814 57.096 56.400 -0.197 0.000 0.800 69 E CB -0.213 29.407 29.700 -0.133 0.000 0.746 69 E HN 0.397 nan 8.360 nan 0.000 0.452 70 A N 1.569 124.174 122.820 -0.358 0.000 1.883 70 A HA -0.176 4.144 4.320 0.001 0.000 0.217 70 A C 2.423 179.919 177.584 -0.146 0.000 1.186 70 A CA 1.838 53.712 52.037 -0.272 0.000 0.624 70 A CB -0.806 17.938 19.000 -0.428 0.000 0.822 70 A HN 0.304 nan 8.150 nan 0.000 0.444 71 A N -0.544 122.149 122.820 -0.213 0.000 1.908 71 A HA -0.224 4.096 4.320 0.001 0.000 0.218 71 A C 2.049 179.639 177.584 0.011 0.000 1.181 71 A CA 1.907 53.853 52.037 -0.150 0.000 0.627 71 A CB -0.598 18.186 19.000 -0.359 0.000 0.818 71 A HN 0.673 nan 8.150 nan 0.000 0.445 72 E N -0.935 119.225 120.200 -0.067 0.000 2.077 72 E HA -0.161 4.189 4.350 0.001 0.000 0.193 72 E C 2.001 178.569 176.600 -0.053 0.000 0.989 72 E CA 1.643 58.018 56.400 -0.041 0.000 0.800 72 E CB -0.124 29.534 29.700 -0.070 0.000 0.746 72 E HN 0.590 nan 8.360 nan 0.000 0.452 73 T N 0.535 115.056 114.554 -0.055 0.000 2.746 73 T HA -0.138 4.212 4.350 0.001 0.000 0.267 73 T C 1.846 176.511 174.700 -0.059 0.000 1.039 73 T CA 1.239 63.311 62.100 -0.046 0.000 1.142 73 T CB -0.283 68.573 68.868 -0.020 0.000 0.866 73 T HN 0.314 nan 8.240 nan 0.000 0.444 74 A N 1.408 124.203 122.820 -0.042 0.000 1.908 74 A HA -0.168 4.152 4.320 0.001 0.000 0.218 74 A C 2.225 179.682 177.584 -0.212 0.000 1.181 74 A CA 1.954 53.943 52.037 -0.080 0.000 0.627 74 A CB -0.654 18.331 19.000 -0.025 0.000 0.818 74 A HN 0.615 nan 8.150 nan 0.000 0.445 75 E N -0.241 119.820 120.200 -0.231 0.000 2.077 75 E HA -0.240 4.110 4.350 0.001 0.000 0.193 75 E C 1.903 178.299 176.600 -0.341 0.000 0.989 75 E CA 1.461 57.579 56.400 -0.471 0.000 0.800 75 E CB -0.124 29.308 29.700 -0.447 0.000 0.746 75 E HN 0.762 nan 8.360 nan 0.000 0.452 76 E N -0.233 119.846 120.200 -0.200 0.000 2.072 76 E HA -0.147 4.203 4.350 0.001 0.000 0.191 76 E C 2.180 178.691 176.600 -0.148 0.000 0.985 76 E CA 1.156 57.470 56.400 -0.144 0.000 0.801 76 E CB 0.140 29.785 29.700 -0.092 0.000 0.750 76 E HN 0.113 nan 8.360 nan 0.000 0.452 77 V N 1.264 121.089 119.914 -0.149 0.000 2.343 77 V HA -0.292 3.829 4.120 0.001 0.000 0.247 77 V C 2.284 178.274 176.094 -0.173 0.000 1.051 77 V CA 1.885 64.108 62.300 -0.129 0.000 1.036 77 V CB -0.659 31.104 31.823 -0.101 0.000 0.654 77 V HN 0.342 nan 8.190 nan 0.000 0.451 78 A N -0.168 122.476 122.820 -0.294 0.000 1.902 78 A HA -0.319 4.001 4.320 0.001 0.000 0.217 78 A C 2.031 179.458 177.584 -0.263 0.000 1.181 78 A CA 2.301 54.103 52.037 -0.392 0.000 0.623 78 A CB -0.730 17.707 19.000 -0.938 0.000 0.818 78 A HN 0.616 nan 8.150 nan 0.000 0.443 79 D N -0.853 119.407 120.400 -0.234 0.000 2.144 79 D HA -0.140 4.500 4.640 0.001 0.000 0.199 79 D C 1.936 178.187 176.300 -0.082 0.000 0.984 79 D CA 1.313 55.238 54.000 -0.124 0.000 0.834 79 D CB 0.014 40.749 40.800 -0.108 0.000 0.955 79 D HN 0.367 nan 8.370 nan 0.000 0.465 80 E N -0.130 120.018 120.200 -0.087 0.000 2.051 80 E HA -0.142 4.209 4.350 0.001 0.000 0.192 80 E C 2.165 178.736 176.600 -0.048 0.000 0.991 80 E CA 0.459 56.825 56.400 -0.058 0.000 0.799 80 E CB -0.267 29.399 29.700 -0.057 0.000 0.748 80 E HN 0.308 nan 8.360 nan 0.000 0.449 81 L N 0.900 122.088 121.223 -0.059 0.000 1.961 81 L HA -0.111 4.229 4.340 0.001 0.000 0.210 81 L C 2.489 179.336 176.870 -0.037 0.000 1.072 81 L CA 1.920 56.734 54.840 -0.043 0.000 0.749 81 L CB -1.791 40.243 42.059 -0.042 0.000 0.889 81 L HN 0.042 nan 8.230 nan 0.000 0.432 82 A N -0.772 122.027 122.820 -0.034 0.000 1.958 82 A HA -0.261 4.060 4.320 0.001 0.000 0.221 82 A C 2.208 179.779 177.584 -0.021 0.000 1.178 82 A CA 2.057 54.084 52.037 -0.016 0.000 0.642 82 A CB -0.574 18.436 19.000 0.017 0.000 0.816 82 A HN 0.575 nan 8.150 nan 0.000 0.453 83 E N -1.634 118.553 120.200 -0.023 0.000 2.285 83 E HA -0.106 4.245 4.350 0.001 0.000 0.194 83 E C 2.206 178.794 176.600 -0.020 0.000 0.997 83 E CA 0.669 57.058 56.400 -0.019 0.000 0.845 83 E CB -0.008 29.682 29.700 -0.018 0.000 0.782 83 E HN 0.441 nan 8.360 nan 0.000 0.491 84 R N 0.731 121.217 120.500 -0.024 0.000 2.093 84 R HA -0.040 4.300 4.340 0.001 0.000 0.224 84 R C 1.959 178.241 176.300 -0.030 0.000 1.101 84 R CA 0.763 56.850 56.100 -0.022 0.000 0.979 84 R CB -0.578 29.709 30.300 -0.020 0.000 0.877 84 R HN -0.011 nan 8.270 nan 0.000 0.441 85 V N 0.889 120.779 119.914 -0.039 0.000 2.237 85 V HA -0.243 3.878 4.120 0.001 0.000 0.245 85 V C 2.417 178.485 176.094 -0.043 0.000 1.046 85 V CA 2.070 64.339 62.300 -0.051 0.000 1.007 85 V CB -0.558 31.222 31.823 -0.071 0.000 0.638 85 V HN 0.418 nan 8.190 nan 0.000 0.445 86 Q N -0.280 119.499 119.800 -0.035 0.000 2.181 86 Q HA -0.202 4.138 4.340 0.001 0.000 0.205 86 Q C 2.207 178.194 176.000 -0.022 0.000 0.980 86 Q CA 1.982 57.769 55.803 -0.027 0.000 0.862 86 Q CB -0.283 28.443 28.738 -0.019 0.000 0.905 86 Q HN 0.653 nan 8.270 nan 0.000 0.429 87 A N 0.265 123.073 122.820 -0.021 0.000 1.929 87 A HA -0.055 4.265 4.320 0.001 0.000 0.216 87 A C 1.911 179.484 177.584 -0.019 0.000 1.176 87 A CA 0.655 52.682 52.037 -0.016 0.000 0.628 87 A CB -0.428 18.564 19.000 -0.013 0.000 0.816 87 A HN 0.384 nan 8.150 nan 0.000 0.444 88 L N -0.534 120.674 121.223 -0.025 0.000 2.660 88 L HA 0.172 4.512 4.340 0.001 0.000 0.238 88 L C 1.579 178.432 176.870 -0.028 0.000 1.161 88 L CA 0.460 55.284 54.840 -0.028 0.000 0.937 88 L CB -0.524 41.514 42.059 -0.035 0.000 1.122 88 L HN 0.608 nan 8.230 nan 0.000 0.435 89 G N -0.463 108.322 108.800 -0.025 0.000 2.179 89 G HA2 -0.240 3.721 3.960 0.001 0.000 0.260 89 G HA3 -0.240 3.721 3.960 0.001 0.000 0.260 89 G C 0.572 175.455 174.900 -0.028 0.000 0.977 89 G CA -0.044 45.042 45.100 -0.023 0.000 0.641 89 G HN 0.538 nan 8.290 nan 0.000 0.533 90 G N -1.432 107.346 108.800 -0.037 0.000 2.525 90 G HA2 0.620 4.580 3.960 0.001 0.000 0.287 90 G HA3 0.620 4.580 3.960 0.001 0.000 0.287 90 G C -0.470 174.402 174.900 -0.047 0.000 1.350 90 G CA 0.075 45.147 45.100 -0.047 0.000 1.039 90 G HN 0.985 nan 8.290 nan 0.000 0.513 91 V N 2.551 122.428 119.914 -0.062 0.000 2.357 91 V HA 0.310 4.431 4.120 0.001 0.000 0.281 91 V C -1.985 174.048 176.094 -0.102 0.000 1.015 91 V CA -1.131 61.137 62.300 -0.054 0.000 0.827 91 V CB 1.665 33.470 31.823 -0.029 0.000 1.018 91 V HN 0.660 nan 8.190 nan 0.000 0.432 92 P HA 0.131 nan 4.420 nan 0.000 0.268 92 P C -0.331 176.933 177.300 -0.060 0.000 1.205 92 P CA -0.122 62.906 63.100 -0.121 0.000 0.771 92 P CB 0.529 32.204 31.700 -0.041 0.000 0.858 93 H N 1.304 120.396 119.070 0.037 0.000 2.948 93 H HA 0.160 4.716 4.556 0.001 0.000 0.351 93 H C 1.060 176.407 175.328 0.033 0.000 1.079 93 H CA 0.553 56.621 56.048 0.033 0.000 1.407 93 H CB 0.598 30.387 29.762 0.044 0.000 1.373 93 H HN 0.584 nan 8.280 nan 0.000 0.605 94 A N 2.465 125.366 122.820 0.134 0.000 1.852 94 A HA 0.075 4.395 4.320 0.001 0.000 0.205 94 A C 0.891 178.469 177.584 -0.009 0.000 1.757 94 A CA 0.417 52.484 52.037 0.050 0.000 1.088 94 A CB -0.481 18.540 19.000 0.036 0.000 1.079 94 A HN 0.633 nan 8.150 nan 0.000 0.524 95 S N 0.873 116.571 115.700 -0.004 0.000 2.568 95 S HA 0.271 4.741 4.470 0.001 0.000 0.282 95 S C -1.727 172.838 174.600 -0.059 0.000 1.338 95 S CA -0.292 57.889 58.200 -0.032 0.000 1.045 95 S CB 0.758 63.945 63.200 -0.021 0.000 0.873 95 S HN 0.102 nan 8.310 nan 0.000 0.516 96 P HA -0.124 nan 4.420 nan 0.000 0.216 96 P C 1.465 178.713 177.300 -0.088 0.000 1.150 96 P CA 1.274 64.307 63.100 -0.110 0.000 0.837 96 P CB 0.068 31.692 31.700 -0.128 0.000 0.786 97 E N -0.880 119.279 120.200 -0.067 0.000 2.031 97 E HA -0.162 4.188 4.350 0.001 0.000 0.193 97 E C 1.623 178.186 176.600 -0.063 0.000 0.994 97 E CA 1.828 58.193 56.400 -0.057 0.000 0.800 97 E CB -0.407 29.267 29.700 -0.043 0.000 0.752 97 E HN 0.136 nan 8.360 nan 0.000 0.447 98 T N 1.611 116.126 114.554 -0.064 0.000 2.746 98 T HA -0.141 4.209 4.350 0.001 0.000 0.267 98 T C 1.942 176.555 174.700 -0.144 0.000 1.039 98 T CA 1.126 63.166 62.100 -0.100 0.000 1.142 98 T CB -0.226 68.602 68.868 -0.067 0.000 0.866 98 T HN 0.140 nan 8.240 nan 0.000 0.444 99 L N 0.641 121.817 121.223 -0.078 0.000 2.012 99 L HA -0.200 4.141 4.340 0.001 0.000 0.210 99 L C 2.928 179.778 176.870 -0.033 0.000 1.073 99 L CA 1.652 56.473 54.840 -0.032 0.000 0.748 99 L CB -0.555 41.516 42.059 0.020 0.000 0.891 99 L HN 0.308 nan 8.230 nan 0.000 0.431 100 Q N -0.337 119.440 119.800 -0.038 0.000 2.079 100 Q HA -0.194 4.146 4.340 0.001 0.000 0.200 100 Q C 2.286 178.262 176.000 -0.040 0.000 0.974 100 Q CA 1.633 57.420 55.803 -0.027 0.000 0.840 100 Q CB -0.067 28.650 28.738 -0.035 0.000 0.898 100 Q HN 0.494 nan 8.270 nan 0.000 0.430 101 A N 1.110 123.893 122.820 -0.062 0.000 1.859 101 A HA -0.226 4.094 4.320 0.001 0.000 0.217 101 A C 1.881 179.418 177.584 -0.079 0.000 1.198 101 A CA 1.781 53.779 52.037 -0.066 0.000 0.629 101 A CB -0.700 18.254 19.000 -0.077 0.000 0.830 101 A HN 0.421 nan 8.150 nan 0.000 0.446 102 E N 0.180 120.294 120.200 -0.144 0.000 2.338 102 E HA 0.055 4.405 4.350 0.001 0.000 0.197 102 E C 0.944 177.513 176.600 -0.051 0.000 1.007 102 E CA 0.673 56.977 56.400 -0.159 0.000 0.849 102 E CB -0.579 28.852 29.700 -0.447 0.000 0.774 102 E HN 0.557 nan 8.360 nan 0.000 0.506 103 A N 1.438 124.243 122.820 -0.025 0.000 2.401 103 A HA 0.176 4.496 4.320 0.001 0.000 0.259 103 A C 1.149 178.740 177.584 0.012 0.000 1.103 103 A CA 0.193 52.238 52.037 0.014 0.000 0.789 103 A CB 0.400 19.416 19.000 0.026 0.000 1.035 103 A HN 0.113 nan 8.150 nan 0.000 0.491 104 S N 1.332 117.045 115.700 0.022 0.000 2.577 104 S HA 0.273 4.743 4.470 0.001 0.000 0.219 104 S C 0.485 175.093 174.600 0.014 0.000 0.962 104 S CA 0.333 58.543 58.200 0.018 0.000 0.921 104 S CB -1.192 62.023 63.200 0.025 0.000 0.789 104 S HN 1.439 nan 8.310 nan 0.000 0.497 105 V N -1.364 118.557 119.914 0.012 0.000 3.096 105 V HA 0.577 4.697 4.120 0.001 0.000 0.319 105 V C -0.683 175.417 176.094 0.011 0.000 1.082 105 V CA -1.101 61.205 62.300 0.009 0.000 1.022 105 V CB 0.820 32.643 31.823 0.000 0.000 1.103 105 V HN 0.114 nan 8.190 nan 0.000 0.455 106 D N 2.076 122.483 120.400 0.013 0.000 2.339 106 D HA 0.367 5.007 4.640 0.001 0.000 0.241 106 D C -0.173 176.141 176.300 0.024 0.000 1.183 106 D CA 0.198 54.208 54.000 0.017 0.000 0.859 106 D CB 1.639 42.448 40.800 0.016 0.000 1.067 106 D HN 0.725 nan 8.370 nan 0.000 0.484 107 V N 1.550 121.480 119.914 0.027 0.000 2.481 107 V HA 0.272 4.392 4.120 0.001 0.000 0.286 107 V C 0.164 176.294 176.094 0.060 0.000 1.042 107 V CA -0.653 61.669 62.300 0.036 0.000 0.928 107 V CB 1.419 33.257 31.823 0.025 0.000 0.986 107 V HN 0.344 nan 8.190 nan 0.000 0.462 108 E N 3.919 124.176 120.200 0.096 0.000 2.383 108 E HA 0.168 4.518 4.350 0.001 0.000 0.264 108 E C -0.523 176.167 176.600 0.150 0.000 1.050 108 E CA -0.237 56.259 56.400 0.160 0.000 0.896 108 E CB 0.548 30.413 29.700 0.275 0.000 0.982 108 E HN 0.949 nan 8.360 nan 0.000 0.424 109 D N 2.142 122.648 120.400 0.177 0.000 2.361 109 D HA -0.068 4.572 4.640 0.001 0.000 0.239 109 D C 0.454 176.824 176.300 0.116 0.000 1.200 109 D CA -0.286 53.790 54.000 0.127 0.000 0.915 109 D CB 0.553 41.429 40.800 0.127 0.000 1.170 109 D HN 0.240 nan 8.370 nan 0.000 0.444 110 E N -0.221 120.017 120.200 0.064 0.000 2.526 110 E HA -0.058 4.293 4.350 0.001 0.000 0.206 110 E C -0.305 176.290 176.600 -0.009 0.000 1.139 110 E CA 0.519 56.942 56.400 0.039 0.000 0.913 110 E CB -0.353 29.362 29.700 0.025 0.000 0.868 110 E HN 0.393 nan 8.360 nan 0.000 0.564 111 D N -0.340 120.025 120.400 -0.058 0.000 2.340 111 D HA 0.195 4.835 4.640 0.001 0.000 0.251 111 D C -0.149 175.906 176.300 -0.409 0.000 1.080 111 D CA -0.565 53.291 54.000 -0.240 0.000 0.971 111 D CB 1.861 42.466 40.800 -0.326 0.000 1.137 111 D HN -0.262 nan 8.370 nan 0.000 0.475 112 V N 2.259 121.911 119.914 -0.436 0.000 2.347 112 V HA 0.256 4.376 4.120 0.001 0.000 0.280 112 V C -0.614 175.199 176.094 -0.468 0.000 1.021 112 V CA -0.557 61.550 62.300 -0.323 0.000 0.847 112 V CB 0.140 31.895 31.823 -0.113 0.000 0.990 112 V HN 0.361 nan 8.190 nan 0.000 0.444 113 Y N 2.443 122.764 120.300 0.035 0.000 2.534 113 Y HA 0.399 4.950 4.550 0.001 0.000 0.329 113 Y C 1.010 176.898 175.900 -0.021 0.000 1.154 113 Y CA -1.247 56.856 58.100 0.005 0.000 1.192 113 Y CB 0.679 39.140 38.460 0.002 0.000 1.275 113 Y HN 0.734 nan 8.280 nan 0.000 0.491 114 D N 0.465 120.955 120.400 0.151 0.000 2.370 114 D HA -0.123 4.517 4.640 0.001 0.000 0.235 114 D C 1.018 177.332 176.300 0.024 0.000 1.228 114 D CA -0.071 53.967 54.000 0.062 0.000 0.884 114 D CB 1.070 41.901 40.800 0.052 0.000 1.201 114 D HN 0.562 nan 8.370 nan 0.000 0.456 115 I N 0.567 121.134 120.570 -0.005 0.000 2.286 115 I HA -0.226 3.944 4.170 0.001 0.000 0.248 115 I C 2.526 178.614 176.117 -0.050 0.000 1.115 115 I CA 1.162 62.436 61.300 -0.044 0.000 1.392 115 I CB -0.238 37.744 38.000 -0.029 0.000 1.065 115 I HN 0.337 nan 8.210 nan 0.000 0.418 116 R N -0.748 119.741 120.500 -0.019 0.000 2.092 116 R HA -0.110 4.230 4.340 0.001 0.000 0.231 116 R C 2.148 178.439 176.300 -0.015 0.000 1.119 116 R CA 1.873 57.967 56.100 -0.009 0.000 0.970 116 R CB -0.782 29.520 30.300 0.003 0.000 0.864 116 R HN 0.364 nan 8.270 nan 0.000 0.440 117 T N 0.626 115.169 114.554 -0.017 0.000 2.701 117 T HA -0.106 4.245 4.350 0.001 0.000 0.263 117 T C 2.039 176.709 174.700 -0.050 0.000 1.040 117 T CA 1.691 63.769 62.100 -0.036 0.000 1.147 117 T CB -0.161 68.683 68.868 -0.041 0.000 0.865 117 T HN 0.216 nan 8.240 nan 0.000 0.426 118 S N 1.623 117.265 115.700 -0.096 0.000 2.359 118 S HA -0.093 4.378 4.470 0.001 0.000 0.222 118 S C 1.999 176.514 174.600 -0.142 0.000 1.038 118 S CA 0.937 58.966 58.200 -0.284 0.000 1.051 118 S CB -0.667 62.028 63.200 -0.840 0.000 0.944 118 S HN 0.133 nan 8.310 nan 0.000 0.433 119 L N 1.718 122.885 121.223 -0.095 0.000 2.043 119 L HA -0.128 4.212 4.340 0.001 0.000 0.212 119 L C 2.640 179.572 176.870 0.103 0.000 1.075 119 L CA 1.841 56.716 54.840 0.059 0.000 0.752 119 L CB -1.407 40.679 42.059 0.046 0.000 0.891 119 L HN 0.346 nan 8.230 nan 0.000 0.432 120 A N -0.745 122.107 122.820 0.054 0.000 1.940 120 A HA -0.220 4.100 4.320 0.001 0.000 0.219 120 A C 2.116 179.745 177.584 0.075 0.000 1.176 120 A CA 1.858 53.930 52.037 0.057 0.000 0.631 120 A CB -0.583 18.430 19.000 0.022 0.000 0.814 120 A HN 0.540 nan 8.150 nan 0.000 0.446 121 N N 0.589 119.334 118.700 0.075 0.000 2.142 121 N HA -0.119 4.622 4.740 0.001 0.000 0.186 121 N C 1.045 176.637 175.510 0.138 0.000 1.023 121 N CA 1.528 54.633 53.050 0.092 0.000 0.852 121 N CB -0.452 38.097 38.487 0.105 0.000 0.998 121 N HN 0.463 nan 8.380 nan 0.000 0.424 122 D N 0.945 121.470 120.400 0.208 0.000 2.144 122 D HA -0.119 4.521 4.640 0.001 0.000 0.200 122 D C 1.916 178.395 176.300 0.299 0.000 0.978 122 D CA 0.461 54.599 54.000 0.230 0.000 0.833 122 D CB -0.219 40.784 40.800 0.338 0.000 0.961 122 D HN 0.245 nan 8.370 nan 0.000 0.470 123 M N 0.748 120.516 119.600 0.280 0.000 2.149 123 M HA -0.191 4.289 4.480 0.001 0.000 0.261 123 M C 2.013 178.434 176.300 0.203 0.000 1.064 123 M CA 1.608 57.065 55.300 0.261 0.000 1.102 123 M CB 0.104 32.795 32.600 0.153 0.000 1.369 123 M HN 0.008 nan 8.290 nan 0.000 0.408 124 A N 0.598 123.500 122.820 0.136 0.000 1.877 124 A HA -0.152 4.169 4.320 0.001 0.000 0.216 124 A C 1.966 179.595 177.584 0.076 0.000 1.186 124 A CA 1.741 53.831 52.037 0.088 0.000 0.620 124 A CB -0.975 18.061 19.000 0.059 0.000 0.822 124 A HN 0.615 nan 8.150 nan 0.000 0.443 125 I N -2.134 118.470 120.570 0.057 0.000 2.226 125 I HA -0.278 3.892 4.170 0.001 0.000 0.245 125 I C 2.418 178.520 176.117 -0.026 0.000 1.100 125 I CA 1.469 62.759 61.300 -0.017 0.000 1.374 125 I CB -0.505 37.438 38.000 -0.095 0.000 1.057 125 I HN 0.407 nan 8.210 nan 0.000 0.413 126 Y N 1.143 121.465 120.300 0.036 0.000 2.128 126 Y HA -0.213 4.337 4.550 0.000 0.000 0.284 126 Y C 2.726 178.634 175.900 0.012 0.000 1.154 126 Y CA 1.604 59.720 58.100 0.027 0.000 1.149 126 Y CB -0.886 37.600 38.460 0.043 0.000 0.976 126 Y HN 0.148 nan 8.280 nan 0.000 0.505 127 G N -0.107 108.804 108.800 0.184 0.000 2.476 127 G HA2 -0.295 3.665 3.960 0.001 0.000 0.218 127 G HA3 -0.295 3.665 3.960 0.001 0.000 0.218 127 G C 1.239 176.170 174.900 0.052 0.000 1.164 127 G CA 1.564 46.722 45.100 0.097 0.000 0.768 127 G HN 0.316 nan 8.290 nan 0.000 0.560 128 D N 0.635 121.058 120.400 0.037 0.000 2.117 128 D HA -0.068 4.572 4.640 0.001 0.000 0.197 128 D C 2.570 178.864 176.300 -0.010 0.000 0.987 128 D CA 0.578 54.583 54.000 0.008 0.000 0.829 128 D CB -0.224 40.579 40.800 0.005 0.000 0.961 128 D HN 0.406 nan 8.370 nan 0.000 0.460 129 I N 0.763 121.332 120.570 -0.003 0.000 2.315 129 I HA -0.190 3.980 4.170 0.001 0.000 0.248 129 I C 2.408 178.515 176.117 -0.016 0.000 1.117 129 I CA 0.635 61.925 61.300 -0.018 0.000 1.404 129 I CB -0.128 37.860 38.000 -0.021 0.000 1.071 129 I HN -0.059 nan 8.210 nan 0.000 0.419 130 I N 0.582 121.166 120.570 0.024 0.000 2.252 130 I HA -0.249 3.921 4.170 0.001 0.000 0.245 130 I C 2.440 178.540 176.117 -0.028 0.000 1.102 130 I CA 1.492 62.801 61.300 0.014 0.000 1.385 130 I CB -0.362 37.663 38.000 0.042 0.000 1.064 130 I HN 0.256 nan 8.210 nan 0.000 0.414 131 E N 0.947 121.128 120.200 -0.033 0.000 2.072 131 E HA -0.147 4.203 4.350 0.001 0.000 0.190 131 E C 2.371 178.904 176.600 -0.113 0.000 0.982 131 E CA 1.134 57.503 56.400 -0.052 0.000 0.803 131 E CB -0.124 29.557 29.700 -0.032 0.000 0.755 131 E HN 0.478 nan 8.360 nan 0.000 0.453 132 A N 0.981 123.706 122.820 -0.159 0.000 1.933 132 A HA -0.167 4.153 4.320 0.001 0.000 0.218 132 A C 2.351 179.589 177.584 -0.576 0.000 1.175 132 A CA 1.789 53.618 52.037 -0.346 0.000 0.628 132 A CB -0.758 18.074 19.000 -0.281 0.000 0.814 132 A HN 0.149 nan 8.150 nan 0.000 0.444 133 T N -0.642 113.733 114.554 -0.298 0.000 2.857 133 T HA -0.085 4.266 4.350 0.001 0.000 0.266 133 T C 2.045 176.686 174.700 -0.099 0.000 1.048 133 T CA 1.324 63.317 62.100 -0.179 0.000 1.139 133 T CB -0.197 68.632 68.868 -0.065 0.000 0.874 133 T HN 0.500 nan 8.240 nan 0.000 0.455 134 R N 0.896 121.344 120.500 -0.086 0.000 2.096 134 R HA -0.074 4.267 4.340 0.001 0.000 0.235 134 R C 2.476 178.764 176.300 -0.020 0.000 1.127 134 R CA 1.382 57.459 56.100 -0.039 0.000 0.968 134 R CB -0.135 30.145 30.300 -0.034 0.000 0.861 134 R HN 0.543 nan 8.270 nan 0.000 0.440 135 E N -0.676 119.493 120.200 -0.051 0.000 2.072 135 E HA -0.154 4.197 4.350 0.001 0.000 0.190 135 E C 1.808 178.481 176.600 0.120 0.000 0.982 135 E CA 0.970 57.378 56.400 0.014 0.000 0.803 135 E CB -0.091 29.610 29.700 0.001 0.000 0.755 135 E HN 0.602 nan 8.360 nan 0.000 0.453 136 H N -0.119 118.951 119.070 0.001 0.000 2.421 136 H HA -0.091 4.465 4.556 0.001 0.000 0.298 136 H C 2.559 177.885 175.328 -0.003 0.000 1.087 136 H CA 1.314 57.360 56.048 -0.002 0.000 1.330 136 H CB 0.045 29.805 29.762 -0.003 0.000 1.388 136 H HN 0.249 nan 8.280 nan 0.000 0.526 137 T N -0.949 113.677 114.554 0.121 0.000 2.857 137 T HA -0.115 4.235 4.350 0.001 0.000 0.266 137 T C 1.717 176.451 174.700 0.057 0.000 1.048 137 T CA 1.169 63.311 62.100 0.070 0.000 1.139 137 T CB -0.034 68.861 68.868 0.045 0.000 0.874 137 T HN 0.425 nan 8.240 nan 0.000 0.455 138 E N 0.908 121.141 120.200 0.055 0.000 2.047 138 E HA -0.012 4.338 4.350 0.001 0.000 0.191 138 E C 2.128 178.748 176.600 0.034 0.000 0.987 138 E CA 1.045 57.471 56.400 0.042 0.000 0.799 138 E CB -0.342 29.381 29.700 0.038 0.000 0.752 138 E HN 0.324 nan 8.360 nan 0.000 0.449 139 L N 1.201 122.451 121.223 0.045 0.000 2.043 139 L HA -0.205 4.135 4.340 0.001 0.000 0.212 139 L C 2.148 179.013 176.870 -0.009 0.000 1.075 139 L CA 2.163 57.016 54.840 0.021 0.000 0.752 139 L CB -0.613 41.461 42.059 0.026 0.000 0.891 139 L HN 0.063 nan 8.230 nan 0.000 0.432 140 A N -1.222 121.597 122.820 -0.003 0.000 1.872 140 A HA -0.117 4.203 4.320 0.001 0.000 0.214 140 A C 2.174 179.718 177.584 -0.066 0.000 1.187 140 A CA 1.303 53.320 52.037 -0.033 0.000 0.614 140 A CB -0.555 18.440 19.000 -0.009 0.000 0.826 140 A HN 0.493 nan 8.150 nan 0.000 0.442 141 E N 0.506 120.693 120.200 -0.021 0.000 2.110 141 E HA -0.176 4.174 4.350 0.001 0.000 0.193 141 E C 1.771 178.336 176.600 -0.058 0.000 0.988 141 E CA 1.329 57.718 56.400 -0.019 0.000 0.804 141 E CB -0.512 29.236 29.700 0.080 0.000 0.745 141 E HN 0.756 nan 8.360 nan 0.000 0.458 142 N N 0.331 119.015 118.700 -0.027 0.000 2.142 142 N HA -0.087 4.654 4.740 0.001 0.000 0.186 142 N C 1.772 177.250 175.510 -0.053 0.000 1.023 142 N CA 0.410 53.446 53.050 -0.023 0.000 0.852 142 N CB -0.070 38.413 38.487 -0.006 0.000 0.998 142 N HN 0.065 nan 8.380 nan 0.000 0.424 143 L N 0.440 121.621 121.223 -0.071 0.000 2.622 143 L HA 0.021 4.361 4.340 0.001 0.000 0.233 143 L C 1.244 178.040 176.870 -0.125 0.000 1.156 143 L CA 0.135 54.928 54.840 -0.078 0.000 0.866 143 L CB -0.413 41.604 42.059 -0.070 0.000 0.980 143 L HN 0.350 nan 8.230 nan 0.000 0.448 144 G N -0.216 108.460 108.800 -0.205 0.000 2.184 144 G HA2 -0.327 3.634 3.960 0.001 0.000 0.264 144 G HA3 -0.327 3.634 3.960 0.001 0.000 0.264 144 G C 0.275 174.880 174.900 -0.493 0.000 0.975 144 G CA 0.418 45.308 45.100 -0.350 0.000 0.642 144 G HN 0.413 nan 8.290 nan 0.000 0.536 145 D N 0.414 120.615 120.400 -0.333 0.000 2.558 145 D HA 0.301 4.941 4.640 0.001 0.000 0.221 145 D C 1.631 177.817 176.300 -0.190 0.000 1.143 145 D CA -0.570 53.305 54.000 -0.209 0.000 1.010 145 D CB -0.252 40.485 40.800 -0.104 0.000 1.068 145 D HN 0.434 nan 8.370 nan 0.000 0.511 146 H N 1.626 120.705 119.070 0.015 0.000 2.421 146 H HA -0.087 4.469 4.556 0.001 0.000 0.298 146 H C 1.795 177.153 175.328 0.050 0.000 1.087 146 H CA 1.278 57.342 56.048 0.026 0.000 1.330 146 H CB -0.034 29.733 29.762 0.007 0.000 1.388 146 H HN 0.481 nan 8.280 nan 0.000 0.526 147 A N 0.776 123.674 122.820 0.131 0.000 1.865 147 A HA -0.178 4.142 4.320 0.001 0.000 0.217 147 A C 2.650 180.301 177.584 0.111 0.000 1.191 147 A CA 2.336 54.438 52.037 0.110 0.000 0.623 147 A CB -1.019 18.017 19.000 0.062 0.000 0.826 147 A HN 0.394 nan 8.150 nan 0.000 0.444 148 T N 0.301 114.889 114.554 0.057 0.000 2.788 148 T HA -0.009 4.341 4.350 0.001 0.000 0.268 148 T C 2.188 176.917 174.700 0.049 0.000 1.044 148 T CA 1.564 63.685 62.100 0.035 0.000 1.139 148 T CB -0.473 68.395 68.868 0.000 0.000 0.867 148 T HN 0.609 nan 8.240 nan 0.000 0.454 149 A N 1.277 124.137 122.820 0.066 0.000 1.858 149 A HA -0.191 4.130 4.320 0.001 0.000 0.216 149 A C 2.021 179.663 177.584 0.096 0.000 1.190 149 A CA 2.305 54.389 52.037 0.079 0.000 0.617 149 A CB -1.109 17.952 19.000 0.101 0.000 0.827 149 A HN 0.641 nan 8.150 nan 0.000 0.443 150 H N -0.394 118.704 119.070 0.046 0.000 2.319 150 H HA -0.195 4.362 4.556 0.000 0.000 0.297 150 H C 2.025 177.364 175.328 0.018 0.000 1.097 150 H CA 2.465 58.532 56.048 0.032 0.000 1.285 150 H CB -0.320 29.462 29.762 0.033 0.000 1.368 150 H HN 0.477 nan 8.280 nan 0.000 0.495 151 M N -0.151 119.434 119.600 -0.026 0.000 2.082 151 M HA -0.203 4.277 4.480 0.001 0.000 0.258 151 M C 2.011 178.249 176.300 -0.103 0.000 1.071 151 M CA 2.126 57.374 55.300 -0.086 0.000 1.103 151 M CB -0.313 32.285 32.600 -0.002 0.000 1.307 151 M HN 0.423 nan 8.290 nan 0.000 0.409 152 L N -0.023 121.175 121.223 -0.043 0.000 2.051 152 L HA -0.279 4.061 4.340 0.001 0.000 0.214 152 L C 2.759 179.597 176.870 -0.054 0.000 1.076 152 L CA 1.740 56.564 54.840 -0.027 0.000 0.758 152 L CB -0.794 41.276 42.059 0.018 0.000 0.890 152 L HN 0.405 nan 8.230 nan 0.000 0.433 153 R N -0.420 120.032 120.500 -0.079 0.000 2.073 153 R HA -0.135 4.205 4.340 0.001 0.000 0.234 153 R C 2.210 178.436 176.300 -0.123 0.000 1.134 153 R CA 1.127 57.175 56.100 -0.086 0.000 0.952 153 R CB -0.354 29.899 30.300 -0.079 0.000 0.850 153 R HN 0.410 nan 8.270 nan 0.000 0.433 154 E N -0.003 120.070 120.200 -0.212 0.000 2.085 154 E HA -0.160 4.191 4.350 0.001 0.000 0.194 154 E C 2.067 178.604 176.600 -0.106 0.000 0.994 154 E CA 1.626 57.912 56.400 -0.190 0.000 0.801 154 E CB -0.258 29.284 29.700 -0.263 0.000 0.743 154 E HN 0.512 nan 8.360 nan 0.000 0.453 155 G N 1.180 109.926 108.800 -0.089 0.000 2.408 155 G HA2 -0.174 3.786 3.960 0.001 0.000 0.215 155 G HA3 -0.174 3.786 3.960 0.001 0.000 0.215 155 G C 1.620 176.497 174.900 -0.037 0.000 1.156 155 G CA 0.408 45.474 45.100 -0.056 0.000 0.793 155 G HN 0.185 nan 8.290 nan 0.000 0.535 156 L N 0.854 122.053 121.223 -0.040 0.000 2.012 156 L HA -0.018 4.322 4.340 0.001 0.000 0.210 156 L C 2.428 179.278 176.870 -0.034 0.000 1.073 156 L CA 1.314 56.138 54.840 -0.027 0.000 0.748 156 L CB -0.419 41.621 42.059 -0.031 0.000 0.891 156 L HN 0.095 nan 8.230 nan 0.000 0.431 157 I N -0.152 120.388 120.570 -0.049 0.000 2.194 157 I HA -0.260 3.910 4.170 0.001 0.000 0.246 157 I C 2.457 178.542 176.117 -0.055 0.000 1.093 157 I CA 1.442 62.708 61.300 -0.057 0.000 1.355 157 I CB -0.782 37.183 38.000 -0.059 0.000 1.046 157 I HN 0.429 nan 8.210 nan 0.000 0.413 158 E N 0.005 120.182 120.200 -0.038 0.000 2.047 158 E HA -0.178 4.172 4.350 0.001 0.000 0.191 158 E C 2.196 178.789 176.600 -0.012 0.000 0.987 158 E CA 0.776 57.161 56.400 -0.024 0.000 0.799 158 E CB -0.452 29.239 29.700 -0.015 0.000 0.752 158 E HN 0.270 nan 8.360 nan 0.000 0.449 159 L N 1.693 122.928 121.223 0.020 0.000 2.042 159 L HA -0.182 4.159 4.340 0.001 0.000 0.210 159 L C 2.160 179.016 176.870 -0.023 0.000 1.076 159 L CA 1.650 56.544 54.840 0.091 0.000 0.749 159 L CB -0.650 41.492 42.059 0.139 0.000 0.893 159 L HN 0.148 nan 8.230 nan 0.000 0.432 160 E N -1.136 119.034 120.200 -0.050 0.000 2.150 160 E HA -0.245 4.105 4.350 0.001 0.000 0.193 160 E C 1.684 178.180 176.600 -0.173 0.000 0.985 160 E CA 1.097 57.437 56.400 -0.100 0.000 0.814 160 E CB -0.009 29.639 29.700 -0.087 0.000 0.752 160 E HN 0.447 nan 8.360 nan 0.000 0.466 161 D N 0.730 121.020 120.400 -0.182 0.000 2.144 161 D HA -0.141 4.500 4.640 0.001 0.000 0.200 161 D C 1.400 177.492 176.300 -0.347 0.000 0.978 161 D CA 0.930 54.757 54.000 -0.288 0.000 0.833 161 D CB 0.015 40.696 40.800 -0.200 0.000 0.961 161 D HN 0.016 nan 8.370 nan 0.000 0.470 162 D N -0.355 119.936 120.400 -0.181 0.000 2.183 162 D HA -0.031 4.609 4.640 0.001 0.000 0.203 162 D C 1.880 177.999 176.300 -0.302 0.000 0.969 162 D CA 1.051 55.008 54.000 -0.071 0.000 0.842 162 D CB -0.194 40.537 40.800 -0.115 0.000 0.957 162 D HN 0.270 nan 8.370 nan 0.000 0.484 163 A N 0.545 123.000 122.820 -0.607 0.000 1.897 163 A HA -0.196 4.124 4.320 0.001 0.000 0.215 163 A C 2.071 179.532 177.584 -0.205 0.000 1.181 163 A CA 1.375 53.088 52.037 -0.540 0.000 0.620 163 A CB -0.878 17.900 19.000 -0.370 0.000 0.821 163 A HN 0.348 nan 8.150 nan 0.000 0.443 164 H N -1.211 117.671 119.070 -0.312 0.000 2.456 164 H HA -0.166 4.391 4.556 0.000 0.000 0.296 164 H C 1.819 176.931 175.328 -0.361 0.000 1.079 164 H CA 1.799 57.639 56.048 -0.347 0.000 1.322 164 H CB -0.150 29.360 29.762 -0.419 0.000 1.388 164 H HN 0.567 nan 8.280 nan 0.000 0.538 165 H N 0.581 119.516 119.070 -0.224 0.000 2.357 165 H HA -0.045 4.511 4.556 0.001 0.000 0.301 165 H C 2.753 177.876 175.328 -0.340 0.000 1.082 165 H CA 1.153 56.983 56.048 -0.364 0.000 1.342 165 H CB -0.135 29.487 29.762 -0.232 0.000 1.389 165 H HN 0.393 nan 8.280 nan 0.000 0.511 166 I N 0.693 121.288 120.570 0.041 0.000 2.286 166 I HA -0.238 3.932 4.170 0.001 0.000 0.248 166 I C 2.538 178.694 176.117 0.064 0.000 1.115 166 I CA 1.325 62.718 61.300 0.154 0.000 1.392 166 I CB -0.229 37.898 38.000 0.213 0.000 1.065 166 I HN 0.296 nan 8.210 nan 0.000 0.418 167 E N 0.516 120.681 120.200 -0.059 0.000 2.153 167 E HA -0.246 4.104 4.350 0.001 0.000 0.194 167 E C 2.030 178.617 176.600 -0.022 0.000 0.988 167 E CA 1.251 57.614 56.400 -0.061 0.000 0.811 167 E CB -0.048 29.573 29.700 -0.131 0.000 0.746 167 E HN 0.620 nan 8.360 nan 0.000 0.466 168 H N -1.850 117.052 119.070 -0.278 0.000 2.470 168 H HA -0.069 4.487 4.556 0.000 0.000 0.289 168 H C 1.393 176.594 175.328 -0.211 0.000 1.033 168 H CA 0.681 56.551 56.048 -0.296 0.000 1.331 168 H CB 0.296 29.804 29.762 -0.422 0.000 1.414 168 H HN 0.236 nan 8.280 nan 0.000 0.545 169 Y N 0.597 120.869 120.300 -0.048 0.000 2.293 169 Y HA -0.130 4.421 4.550 0.000 0.000 0.291 169 Y C 2.187 178.059 175.900 -0.047 0.000 1.137 169 Y CA 0.841 58.892 58.100 -0.082 0.000 1.202 169 Y CB -0.081 38.303 38.460 -0.127 0.000 0.990 169 Y HN 0.143 nan 8.280 nan 0.000 0.537 170 L N -0.798 120.503 121.223 0.130 0.000 2.418 170 L HA -0.019 4.321 4.340 0.001 0.000 0.218 170 L C 0.976 177.867 176.870 0.037 0.000 1.125 170 L CA 0.092 54.975 54.840 0.072 0.000 0.835 170 L CB -0.312 41.783 42.059 0.060 0.000 0.953 170 L HN 0.003 nan 8.230 nan 0.000 0.454 171 E N 1.786 121.997 120.200 0.019 0.000 2.458 171 E HA -0.097 4.254 4.350 0.001 0.000 0.264 171 E C -0.074 176.518 176.600 -0.013 0.000 1.097 171 E CA 0.274 56.669 56.400 -0.009 0.000 0.973 171 E CB 0.372 30.038 29.700 -0.056 0.000 0.963 171 E HN 0.203 nan 8.360 nan 0.000 0.451 172 D N 1.720 122.109 120.400 -0.017 0.000 2.631 172 D HA 0.165 4.805 4.640 0.001 0.000 0.227 172 D C -0.454 175.831 176.300 -0.024 0.000 1.146 172 D CA -0.237 53.754 54.000 -0.014 0.000 1.009 172 D CB 0.178 40.972 40.800 -0.009 0.000 1.057 172 D HN 0.069 nan 8.370 nan 0.000 0.509 173 D N -0.090 120.293 120.400 -0.029 0.000 2.599 173 D HA 0.585 5.225 4.640 0.001 0.000 0.252 173 D C -1.452 174.832 176.300 -0.026 0.000 1.232 173 D CA -0.252 53.728 54.000 -0.035 0.000 0.819 173 D CB 2.431 43.197 40.800 -0.058 0.000 1.401 173 D HN 0.192 nan 8.370 nan 0.000 0.429 174 T N 0.353 114.893 114.554 -0.023 0.000 2.774 174 T HA 0.235 4.586 4.350 0.001 0.000 0.325 174 T C -0.083 174.609 174.700 -0.014 0.000 1.753 174 T CA -0.488 61.603 62.100 -0.014 0.000 1.024 174 T CB 0.254 69.121 68.868 -0.003 0.000 1.628 174 T HN 0.249 nan 8.240 nan 0.000 0.497 175 L N 1.708 122.926 121.223 -0.009 0.000 2.375 175 L HA 0.317 4.658 4.340 0.001 0.000 0.215 175 L C 0.878 177.746 176.870 -0.003 0.000 1.108 175 L CA 0.117 54.953 54.840 -0.008 0.000 0.830 175 L CB 0.250 42.306 42.059 -0.006 0.000 0.959 175 L HN 0.452 nan 8.230 nan 0.000 0.457 176 V N 1.072 120.986 119.914 -0.000 0.000 2.694 176 V HA 0.000 4.121 4.120 0.001 0.000 0.306 176 V C 0.616 176.710 176.094 -0.000 0.000 1.054 176 V CA 0.289 62.591 62.300 0.002 0.000 1.161 176 V CB 0.540 32.367 31.823 0.005 0.000 0.916 176 V HN 0.405 nan 8.190 nan 0.000 0.490 177 T N 1.456 116.010 114.554 0.000 0.000 2.887 177 T HA 0.383 4.734 4.350 0.001 0.000 0.288 177 T C 0.463 175.163 174.700 0.000 0.000 1.021 177 T CA -0.662 61.438 62.100 -0.001 0.000 1.000 177 T CB 1.865 70.732 68.868 -0.001 0.000 1.034 177 T HN 0.403 nan 8.240 nan 0.000 0.467 178 Q N 2.043 121.843 119.800 -0.000 0.000 2.197 178 Q HA -0.007 4.334 4.340 0.001 0.000 0.207 178 Q C 2.104 178.104 176.000 0.001 0.000 0.984 178 Q CA 2.602 58.405 55.803 0.000 0.000 0.869 178 Q CB -1.151 27.587 28.738 -0.000 0.000 0.906 178 Q HN 0.997 nan 8.270 nan 0.000 0.426 179 G N -0.028 108.772 108.800 0.000 0.000 2.511 179 G HA2 -0.263 3.697 3.960 0.001 0.000 0.216 179 G HA3 -0.263 3.697 3.960 0.001 0.000 0.216 179 G C 1.487 176.388 174.900 0.001 0.000 1.218 179 G CA 1.468 46.568 45.100 0.000 0.000 0.788 179 G HN 0.576 nan 8.290 nan 0.000 0.560 180 A N 0.105 122.926 122.820 0.001 0.000 2.042 180 A HA 0.055 4.376 4.320 0.001 0.000 0.222 180 A C 1.533 179.119 177.584 0.003 0.000 1.167 180 A CA 0.709 52.747 52.037 0.003 0.000 0.649 180 A CB -0.386 18.616 19.000 0.003 0.000 0.809 180 A HN 0.291 nan 8.150 nan 0.000 0.457 181 L N 0.000 121.225 121.223 0.003 0.000 2.949 181 L HA 0.000 4.340 4.340 0.001 0.000 0.249 181 L CA 0.000 54.842 54.840 0.003 0.000 0.813 181 L CB 0.000 42.061 42.059 0.003 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502