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_B 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 0.532 121.032 120.500 0.001 0.000 2.148 8 R HA 0.268 4.607 4.340 -0.001 0.000 0.223 8 R C 0.845 177.144 176.300 -0.001 0.000 1.088 8 R CA 1.635 57.734 56.100 -0.000 0.000 0.985 8 R CB 0.203 30.502 30.300 -0.000 0.000 0.880 8 R HN 1.055 nan 8.270 nan 0.000 0.451 9 A N -0.424 122.395 122.820 -0.000 0.000 2.606 9 A HA 0.521 4.841 4.320 -0.001 0.000 0.293 9 A C -1.045 176.540 177.584 0.001 0.000 1.082 9 A CA -0.560 51.476 52.037 -0.001 0.000 0.685 9 A CB 2.019 21.016 19.000 -0.004 0.000 1.284 9 A HN -0.032 nan 8.150 nan 0.000 0.408 10 T N 1.663 116.218 114.554 0.001 0.000 2.807 10 T HA 0.610 4.960 4.350 -0.001 0.000 0.279 10 T C 0.381 175.085 174.700 0.007 0.000 0.993 10 T CA 0.417 62.520 62.100 0.005 0.000 0.970 10 T CB 1.280 70.150 68.868 0.005 0.000 0.950 10 T HN 1.523 nan 8.240 nan 0.000 0.441 11 A N 2.107 124.935 122.820 0.015 0.000 2.580 11 A HA 0.471 4.790 4.320 -0.001 0.000 0.244 11 A C 1.590 179.186 177.584 0.022 0.000 1.045 11 A CA 0.772 52.824 52.037 0.024 0.000 0.761 11 A CB -0.832 18.197 19.000 0.048 0.000 0.962 11 A HN 1.582 nan 8.150 nan 0.000 0.512 12 G N 1.829 110.636 108.800 0.012 0.000 2.284 12 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.216 12 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.216 12 G C 0.095 174.993 174.900 -0.004 0.000 1.009 12 G CA 0.293 45.399 45.100 0.010 0.000 0.625 12 G HN 0.849 nan 8.290 nan 0.000 0.501 13 E N -0.035 120.161 120.200 -0.006 0.000 2.331 13 E HA 0.529 4.878 4.350 -0.001 0.000 0.272 13 E C -0.417 176.172 176.600 -0.018 0.000 1.036 13 E CA -0.235 56.159 56.400 -0.010 0.000 0.864 13 E CB 2.171 31.867 29.700 -0.007 0.000 1.035 13 E HN 0.165 nan 8.360 nan 0.000 0.408 14 V N 3.513 123.415 119.914 -0.019 0.000 2.454 14 V HA 0.019 4.139 4.120 -0.001 0.000 0.267 14 V C 0.496 176.579 176.094 -0.020 0.000 0.993 14 V CA -0.510 61.776 62.300 -0.024 0.000 0.836 14 V CB 0.718 32.523 31.823 -0.029 0.000 1.055 14 V HN 0.767 nan 8.190 nan 0.000 0.452 15 E N 2.807 122.997 120.200 -0.017 0.000 2.516 15 E HA 0.290 4.640 4.350 -0.001 0.000 0.199 15 E C 1.177 177.767 176.600 -0.015 0.000 1.069 15 E CA 0.599 56.991 56.400 -0.014 0.000 0.876 15 E CB 0.267 29.959 29.700 -0.012 0.000 0.843 15 E HN 0.885 nan 8.360 nan 0.000 0.530 16 G N 0.761 109.550 108.800 -0.019 0.000 2.598 16 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 16 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 16 G C -0.391 174.499 174.900 -0.017 0.000 1.302 16 G CA -0.111 44.978 45.100 -0.019 0.000 0.903 16 G HN 0.496 nan 8.290 nan 0.000 0.575 17 S N -0.957 114.734 115.700 -0.015 0.000 2.649 17 S HA 0.535 5.004 4.470 -0.001 0.000 0.274 17 S C 0.371 174.965 174.600 -0.010 0.000 1.176 17 S CA 0.511 58.704 58.200 -0.012 0.000 0.988 17 S CB 1.471 64.664 63.200 -0.013 0.000 1.071 17 S HN 0.553 nan 8.310 nan 0.000 0.478 18 D N 3.410 123.805 120.400 -0.008 0.000 2.149 18 D HA 0.018 4.657 4.640 -0.001 0.000 0.201 18 D C 2.101 178.398 176.300 -0.006 0.000 0.972 18 D CA 1.298 55.294 54.000 -0.007 0.000 0.835 18 D CB -0.084 40.712 40.800 -0.006 0.000 0.966 18 D HN 0.642 nan 8.370 nan 0.000 0.476 19 A N 1.035 123.851 122.820 -0.005 0.000 1.902 19 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 19 A C 2.203 179.785 177.584 -0.004 0.000 1.181 19 A CA 0.892 52.926 52.037 -0.004 0.000 0.623 19 A CB -0.638 18.359 19.000 -0.004 0.000 0.818 19 A HN 0.203 nan 8.150 nan 0.000 0.443 20 L N -1.370 119.850 121.223 -0.005 0.000 2.591 20 L HA 0.083 4.422 4.340 -0.001 0.000 0.228 20 L C 0.197 177.064 176.870 -0.005 0.000 1.133 20 L CA -0.318 54.519 54.840 -0.005 0.000 0.880 20 L CB -0.094 41.961 42.059 -0.007 0.000 1.033 20 L HN 0.277 nan 8.230 nan 0.000 0.450 21 R N 0.353 120.849 120.500 -0.006 0.000 3.333 21 R HA -0.196 4.144 4.340 -0.001 0.000 0.256 21 R C -0.377 175.916 176.300 -0.010 0.000 1.010 21 R CA 0.670 56.767 56.100 -0.006 0.000 0.680 21 R CB -1.933 28.365 30.300 -0.003 0.000 1.102 21 R HN 0.269 nan 8.270 nan 0.000 0.440 22 M N 1.873 121.465 119.600 -0.013 0.000 2.085 22 M HA 0.207 4.686 4.480 -0.001 0.000 0.309 22 M C -0.518 175.771 176.300 -0.018 0.000 0.947 22 M CA -0.824 54.465 55.300 -0.019 0.000 0.918 22 M CB 1.159 33.747 32.600 -0.022 0.000 1.504 22 M HN 0.176 nan 8.290 nan 0.000 0.420 23 D N 3.551 123.940 120.400 -0.018 0.000 2.382 23 D HA 0.175 4.814 4.640 -0.001 0.000 0.245 23 D C 0.661 176.949 176.300 -0.020 0.000 1.120 23 D CA 0.006 53.996 54.000 -0.017 0.000 0.890 23 D CB 1.110 41.901 40.800 -0.015 0.000 1.201 23 D HN 0.738 nan 8.370 nan 0.000 0.433 24 A N 2.311 125.120 122.820 -0.018 0.000 2.139 24 A HA -0.270 4.049 4.320 -0.001 0.000 0.221 24 A C 1.787 179.359 177.584 -0.021 0.000 1.159 24 A CA 1.679 53.705 52.037 -0.019 0.000 0.662 24 A CB -0.510 18.481 19.000 -0.016 0.000 0.796 24 A HN 0.795 nan 8.150 nan 0.000 0.463 25 D N -0.650 119.739 120.400 -0.019 0.000 2.085 25 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 25 D C 2.207 178.492 176.300 -0.025 0.000 0.981 25 D CA 1.048 55.037 54.000 -0.019 0.000 0.834 25 D CB -0.089 40.701 40.800 -0.016 0.000 0.992 25 D HN 0.435 nan 8.370 nan 0.000 0.457 26 R N 0.506 120.990 120.500 -0.027 0.000 2.073 26 R HA -0.098 4.242 4.340 -0.001 0.000 0.234 26 R C 2.526 178.803 176.300 -0.039 0.000 1.134 26 R CA 1.133 57.212 56.100 -0.034 0.000 0.952 26 R CB -0.414 29.864 30.300 -0.037 0.000 0.850 26 R HN 0.158 nan 8.270 nan 0.000 0.433 27 A N 1.472 124.270 122.820 -0.037 0.000 1.859 27 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 27 A C 2.037 179.594 177.584 -0.045 0.000 1.209 27 A CA 2.073 54.086 52.037 -0.040 0.000 0.639 27 A CB -0.829 18.151 19.000 -0.033 0.000 0.835 27 A HN 0.501 nan 8.150 nan 0.000 0.450 28 E N -0.439 119.737 120.200 -0.039 0.000 2.187 28 E HA -0.311 4.038 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 1.780 58.155 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 -0.534 119.235 119.800 -0.051 0.000 2.079 29 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 29 Q C 2.485 178.430 176.000 -0.093 0.000 0.974 29 Q CA 1.644 57.410 55.803 -0.061 0.000 0.840 29 Q CB -0.108 28.599 28.738 -0.052 0.000 0.898 29 Q HN 0.449 nan 8.270 nan 0.000 0.430 30 C N -0.152 119.095 119.300 -0.089 0.000 2.462 30 C HA -0.070 4.389 4.460 -0.001 0.000 0.278 30 C C 2.704 177.623 174.990 -0.119 0.000 1.253 30 C CA 0.303 59.254 59.018 -0.111 0.000 1.713 30 C CB -0.799 26.893 27.740 -0.080 0.000 2.049 30 C HN 0.328 nan 8.230 nan 0.000 0.477 31 V N 1.555 121.416 119.914 -0.089 0.000 2.453 31 V HA -0.261 3.859 4.120 -0.001 0.000 0.252 31 V C 1.823 177.858 176.094 -0.098 0.000 1.068 31 V CA 2.419 64.666 62.300 -0.088 0.000 1.070 31 V CB -0.785 30.994 31.823 -0.072 0.000 0.664 31 V HN 0.524 nan 8.190 nan 0.000 0.461 32 D N -0.134 120.210 120.400 -0.094 0.000 2.162 32 D HA 0.026 4.665 4.640 -0.001 0.000 0.203 32 D C 2.188 178.422 176.300 -0.110 0.000 0.967 32 D CA 1.292 55.247 54.000 -0.076 0.000 0.840 32 D CB -0.275 40.492 40.800 -0.054 0.000 0.972 32 D HN 0.428 nan 8.370 nan 0.000 0.482 33 A N 0.444 123.129 122.820 -0.225 0.000 1.855 33 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 33 A C 2.201 179.611 177.584 -0.289 0.000 1.191 33 A CA 0.847 52.580 52.037 -0.508 0.000 0.613 33 A CB -0.850 17.617 19.000 -0.888 0.000 0.829 33 A HN 0.165 nan 8.150 nan 0.000 0.442 34 L N -0.258 120.858 121.223 -0.179 0.000 1.989 34 L HA -0.232 4.108 4.340 -0.001 0.000 0.211 34 L C 2.454 179.313 176.870 -0.019 0.000 1.071 34 L CA 1.565 56.371 54.840 -0.056 0.000 0.749 34 L CB -0.756 41.266 42.059 -0.062 0.000 0.890 34 L HN 0.422 nan 8.230 nan 0.000 0.431 35 N N 0.034 118.698 118.700 -0.061 0.000 2.289 35 N HA -0.145 4.595 4.740 -0.001 0.000 0.184 35 N C 1.729 177.297 175.510 0.095 0.000 1.016 35 N CA 1.355 54.355 53.050 -0.084 0.000 0.872 35 N CB 0.069 38.393 38.487 -0.273 0.000 0.973 35 N HN 0.347 nan 8.380 nan 0.000 0.433 36 A N 0.705 123.588 122.820 0.105 0.000 1.898 36 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 36 A C 1.878 179.556 177.584 0.156 0.000 1.181 36 A CA 1.350 53.483 52.037 0.160 0.000 0.620 36 A CB -0.289 18.804 19.000 0.155 0.000 0.819 36 A HN 0.138 nan 8.150 nan 0.000 0.442 37 D N -0.353 120.138 120.400 0.152 0.000 2.117 37 D HA -0.112 4.527 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 1.189 55.258 54.000 0.115 0.000 0.828 37 D CB -0.472 40.405 40.800 0.129 0.000 0.967 37 D HN 0.310 nan 8.370 nan 0.000 0.464 38 L N 1.226 122.499 121.223 0.083 0.000 2.021 38 L HA -0.213 4.127 4.340 -0.001 0.000 0.215 38 L C 2.062 179.031 176.870 0.166 0.000 1.074 38 L CA 2.159 57.049 54.840 0.084 0.000 0.760 38 L CB -0.906 41.209 42.059 0.095 0.000 0.889 38 L HN -0.006 nan 8.230 nan 0.000 0.433 39 A N -0.625 122.323 122.820 0.213 0.000 1.898 39 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 39 A C 2.127 179.796 177.584 0.143 0.000 1.181 39 A CA 1.751 53.907 52.037 0.198 0.000 0.620 39 A CB -0.763 18.325 19.000 0.146 0.000 0.819 39 A HN 0.647 nan 8.150 nan 0.000 0.442 40 N N 0.169 118.927 118.700 0.096 0.000 2.142 40 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 40 N C 1.752 177.279 175.510 0.029 0.000 1.023 40 N CA 1.654 54.734 53.050 0.050 0.000 0.852 40 N CB -0.429 38.073 38.487 0.026 0.000 0.998 40 N HN 0.265 nan 8.380 nan 0.000 0.424 41 V N 0.419 120.340 119.914 0.011 0.000 2.427 41 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 41 V C 1.826 177.921 176.094 0.002 0.000 1.051 41 V CA 1.248 63.516 62.300 -0.052 0.000 1.048 41 V CB -0.676 31.078 31.823 -0.115 0.000 0.666 41 V HN 0.327 nan 8.190 nan 0.000 0.456 42 Y N 0.091 120.417 120.300 0.044 0.000 2.439 42 Y HA -0.149 4.401 4.550 -0.001 0.000 0.292 42 Y C 2.389 178.418 175.900 0.216 0.000 1.130 42 Y CA 1.097 59.262 58.100 0.108 0.000 1.254 42 Y CB 0.356 38.876 38.460 0.099 0.000 1.000 42 Y HN 0.294 nan 8.280 nan 0.000 0.554 43 V N -1.984 118.107 119.914 0.294 0.000 2.649 43 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 43 V C 1.939 178.103 176.094 0.118 0.000 1.054 43 V CA 1.137 63.563 62.300 0.210 0.000 1.073 43 V CB -0.645 31.237 31.823 0.097 0.000 0.699 43 V HN 0.342 nan 8.190 nan 0.000 0.463 44 L N 0.393 121.641 121.223 0.042 0.000 2.046 44 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 44 L C 2.434 179.257 176.870 -0.079 0.000 1.077 44 L CA 2.723 57.507 54.840 -0.093 0.000 0.747 44 L CB -1.298 40.634 42.059 -0.210 0.000 0.896 44 L HN 0.554 nan 8.230 nan 0.000 0.432 45 Y N -0.131 120.102 120.300 -0.112 0.000 2.070 45 Y HA -0.319 4.230 4.550 -0.001 0.000 0.280 45 Y C 2.714 178.483 175.900 -0.218 0.000 1.148 45 Y CA 2.393 60.392 58.100 -0.167 0.000 1.125 45 Y CB -0.726 37.668 38.460 -0.110 0.000 0.975 45 Y HN 0.377 nan 8.280 nan 0.000 0.492 46 H N -0.271 118.680 119.070 -0.199 0.000 2.456 46 H HA -0.161 4.395 4.556 -0.001 0.000 0.296 46 H C 2.168 177.262 175.328 -0.389 0.000 1.079 46 H CA 1.810 57.648 56.048 -0.349 0.000 1.322 46 H CB -0.150 29.578 29.762 -0.057 0.000 1.388 46 H HN 0.551 nan 8.280 nan 0.000 0.538 47 Q N 0.587 120.260 119.800 -0.212 0.000 2.083 47 Q HA -0.039 4.301 4.340 -0.001 0.000 0.198 47 Q C 2.424 178.063 176.000 -0.601 0.000 0.969 47 Q CA 0.530 56.114 55.803 -0.364 0.000 0.838 47 Q CB 0.099 28.679 28.738 -0.265 0.000 0.900 47 Q HN 0.356 nan 8.270 nan 0.000 0.436 48 L N 0.385 121.343 121.223 -0.442 0.000 2.083 48 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 48 L C 2.403 178.989 176.870 -0.474 0.000 1.083 48 L CA 0.937 55.560 54.840 -0.361 0.000 0.752 48 L CB -0.406 41.493 42.059 -0.267 0.000 0.899 48 L HN 0.152 nan 8.230 nan 0.000 0.433 49 K N 0.466 120.425 120.400 -0.734 0.000 2.009 49 K HA -0.231 4.089 4.320 -0.001 0.000 0.210 49 K C 1.961 177.847 176.600 -1.191 0.000 1.049 49 K CA 1.367 56.990 56.287 -1.106 0.000 0.929 49 K CB -0.424 31.215 32.500 -1.434 0.000 0.714 49 K HN 0.247 nan 8.250 nan 0.000 0.440 50 K N 0.863 120.769 120.400 -0.824 0.000 2.015 50 K HA -0.223 4.096 4.320 -0.001 0.000 0.216 50 K C 2.029 178.646 176.600 0.028 0.000 1.052 50 K CA 1.947 58.088 56.287 -0.242 0.000 0.937 50 K CB -0.272 32.163 32.500 -0.108 0.000 0.719 50 K HN 0.392 nan 8.250 nan 0.000 0.446 51 H N -2.096 116.946 119.070 -0.045 0.000 2.421 51 H HA -0.147 4.408 4.556 -0.001 0.000 0.298 51 H C 2.228 177.602 175.328 0.077 0.000 1.087 51 H CA 1.098 57.173 56.048 0.045 0.000 1.330 51 H CB -0.118 29.673 29.762 0.049 0.000 1.388 51 H HN 0.474 nan 8.280 nan 0.000 0.526 52 H N 0.246 119.299 119.070 -0.028 0.000 2.321 52 H HA -0.187 4.368 4.556 -0.001 0.000 0.300 52 H C 1.736 177.212 175.328 0.247 0.000 1.087 52 H CA 1.868 57.894 56.048 -0.038 0.000 1.319 52 H CB -0.251 29.298 29.762 -0.355 0.000 1.379 52 H HN 0.346 nan 8.280 nan 0.000 0.501 53 W N 0.786 122.141 121.300 0.092 0.000 2.381 53 W HA -0.054 4.606 4.660 -0.001 0.000 0.301 53 W C 1.869 178.418 176.519 0.051 0.000 1.205 53 W CA 0.793 58.165 57.345 0.045 0.000 1.285 53 W CB -0.802 28.705 29.460 0.078 0.000 1.133 53 W HN 0.361 nan 8.180 nan 0.000 0.521 54 N N 0.135 119.033 118.700 0.329 0.000 2.368 54 N HA -0.067 4.673 4.740 -0.001 0.000 0.176 54 N C 0.746 176.335 175.510 0.132 0.000 1.021 54 N CA 0.275 53.442 53.050 0.195 0.000 0.888 54 N CB -0.399 38.200 38.487 0.188 0.000 0.995 54 N HN -0.189 nan 8.380 nan 0.000 0.437 55 V N 2.139 122.160 119.914 0.178 0.000 2.726 55 V HA -0.162 3.958 4.120 -0.001 0.000 0.304 55 V C 0.087 176.267 176.094 0.142 0.000 1.115 55 V CA 0.908 63.306 62.300 0.164 0.000 1.264 55 V CB 0.007 31.961 31.823 0.217 0.000 0.867 55 V HN 0.233 nan 8.190 nan 0.000 0.498 56 E N 3.909 124.146 120.200 0.063 0.000 2.456 56 E HA 0.808 5.157 4.350 -0.001 0.000 0.276 56 E C 0.014 176.633 176.600 0.032 0.000 0.981 56 E CA -0.363 55.997 56.400 -0.067 0.000 0.814 56 E CB 2.129 31.750 29.700 -0.131 0.000 1.382 56 E HN 1.192 nan 8.360 nan 0.000 0.459 57 G N -0.211 108.588 108.800 -0.002 0.000 2.352 57 G HA2 0.040 4.000 3.960 -0.001 0.000 0.324 57 G HA3 0.040 4.000 3.960 -0.001 0.000 0.324 57 G C 0.266 175.236 174.900 0.118 0.000 1.249 57 G CA -0.126 45.005 45.100 0.051 0.000 1.053 57 G HN 0.611 nan 8.290 nan 0.000 0.492 58 A N -0.884 121.989 122.820 0.089 0.000 1.930 58 A HA 0.334 4.653 4.320 -0.001 0.000 0.215 58 A C 1.605 179.252 177.584 0.105 0.000 1.176 58 A CA 2.329 54.420 52.037 0.091 0.000 0.632 58 A CB -0.280 18.752 19.000 0.054 0.000 0.819 58 A HN 0.774 nan 8.150 nan 0.000 0.445 59 E N -0.556 119.697 120.200 0.089 0.000 2.423 59 E HA 0.209 4.559 4.350 -0.001 0.000 0.198 59 E C 0.752 177.386 176.600 0.056 0.000 1.038 59 E CA -0.359 56.073 56.400 0.054 0.000 1.011 59 E CB -0.356 29.359 29.700 0.025 0.000 1.118 59 E HN 0.666 nan 8.360 nan 0.000 0.451 60 F N 1.319 121.267 119.950 -0.003 0.000 2.075 60 F HA -0.152 4.375 4.527 -0.001 0.000 0.297 60 F C 2.092 177.919 175.800 0.045 0.000 1.113 60 F CA 1.561 59.563 58.000 0.003 0.000 1.218 60 F CB -0.015 38.973 39.000 -0.020 0.000 0.984 60 F HN -0.027 nan 8.300 nan 0.000 0.472 61 R N 0.190 120.030 120.500 -1.099 0.000 2.092 61 R HA -0.184 4.156 4.340 -0.001 0.000 0.231 61 R C 2.160 178.282 176.300 -0.297 0.000 1.119 61 R CA 1.769 57.288 56.100 -0.969 0.000 0.970 61 R CB -0.761 29.143 30.300 -0.659 0.000 0.864 61 R HN 0.457 nan 8.270 nan 0.000 0.440 62 D N 0.335 120.645 120.400 -0.150 0.000 2.097 62 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 62 D C 1.878 178.216 176.300 0.064 0.000 0.989 62 D CA 1.289 55.288 54.000 -0.002 0.000 0.827 62 D CB -0.042 40.785 40.800 0.045 0.000 0.966 62 D HN 0.282 nan 8.370 nan 0.000 0.456 63 L N -0.734 120.486 121.223 -0.005 0.000 2.156 63 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 63 L C 2.460 179.436 176.870 0.177 0.000 1.095 63 L CA 0.842 55.702 54.840 0.033 0.000 0.770 63 L CB -0.491 41.514 42.059 -0.091 0.000 0.914 63 L HN 0.181 nan 8.230 nan 0.000 0.439 64 H N 0.538 119.610 119.070 0.003 0.000 2.319 64 H HA -0.178 4.377 4.556 -0.001 0.000 0.299 64 H C 2.108 177.548 175.328 0.186 0.000 1.092 64 H CA 1.910 57.983 56.048 0.043 0.000 1.302 64 H CB -0.047 29.621 29.762 -0.156 0.000 1.373 64 H HN 0.149 nan 8.280 nan 0.000 0.497 65 L N -1.150 120.125 121.223 0.086 0.000 2.072 65 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 65 L C 2.312 179.222 176.870 0.067 0.000 1.079 65 L CA 1.155 56.024 54.840 0.047 0.000 0.752 65 L CB -0.575 41.526 42.059 0.072 0.000 0.906 65 L HN 0.263 nan 8.230 nan 0.000 0.436 66 F N 1.070 121.036 119.950 0.025 0.000 2.069 66 F HA -0.232 4.295 4.527 -0.001 0.000 0.298 66 F C 2.166 177.991 175.800 0.041 0.000 1.113 66 F CA 1.628 59.660 58.000 0.053 0.000 1.214 66 F CB -0.358 38.724 39.000 0.138 0.000 0.978 66 F HN -0.144 nan 8.300 nan 0.000 0.474 67 L N 0.112 121.253 121.223 -0.137 0.000 2.131 67 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 67 L C 2.799 179.464 176.870 -0.342 0.000 1.092 67 L CA 1.174 55.861 54.840 -0.255 0.000 0.759 67 L CB -1.538 40.556 42.059 0.059 0.000 0.903 67 L HN 0.390 nan 8.230 nan 0.000 0.435 68 G N -0.227 108.373 108.800 -0.333 0.000 2.421 68 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.216 68 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.216 68 G C 1.420 176.092 174.900 -0.380 0.000 1.171 68 G CA 0.592 45.317 45.100 -0.625 0.000 0.775 68 G HN 0.403 nan 8.290 nan 0.000 0.543 69 E N 0.584 120.618 120.200 -0.277 0.000 2.077 69 E HA -0.043 4.306 4.350 -0.001 0.000 0.193 69 E C 2.931 179.398 176.600 -0.223 0.000 0.989 69 E CA 0.827 57.107 56.400 -0.200 0.000 0.800 69 E CB -0.220 29.400 29.700 -0.133 0.000 0.746 69 E HN 0.396 nan 8.360 nan 0.000 0.452 70 A N 1.558 124.160 122.820 -0.363 0.000 1.908 70 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 70 A C 2.421 179.915 177.584 -0.150 0.000 1.181 70 A CA 1.852 53.723 52.037 -0.277 0.000 0.627 70 A CB -0.797 17.942 19.000 -0.435 0.000 0.818 70 A HN 0.306 nan 8.150 nan 0.000 0.445 71 A N -0.571 122.119 122.820 -0.217 0.000 1.908 71 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 71 A C 2.042 179.632 177.584 0.009 0.000 1.181 71 A CA 1.889 53.835 52.037 -0.152 0.000 0.627 71 A CB -0.573 18.211 19.000 -0.361 0.000 0.818 71 A HN 0.676 nan 8.150 nan 0.000 0.445 72 E N -0.899 119.258 120.200 -0.071 0.000 2.077 72 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 72 E C 2.014 178.581 176.600 -0.056 0.000 0.989 72 E CA 1.635 58.008 56.400 -0.044 0.000 0.800 72 E CB -0.127 29.530 29.700 -0.072 0.000 0.746 72 E HN 0.586 nan 8.360 nan 0.000 0.452 73 T N 0.610 115.130 114.554 -0.057 0.000 2.708 73 T HA -0.167 4.183 4.350 -0.001 0.000 0.266 73 T C 1.861 176.524 174.700 -0.061 0.000 1.037 73 T CA 1.338 63.409 62.100 -0.047 0.000 1.146 73 T CB -0.335 68.521 68.868 -0.020 0.000 0.865 73 T HN 0.324 nan 8.240 nan 0.000 0.435 74 A N 1.375 124.168 122.820 -0.046 0.000 1.908 74 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 74 A C 2.226 179.678 177.584 -0.220 0.000 1.181 74 A CA 2.026 54.012 52.037 -0.086 0.000 0.627 74 A CB -0.687 18.294 19.000 -0.032 0.000 0.818 74 A HN 0.628 nan 8.150 nan 0.000 0.445 75 E N -0.265 119.791 120.200 -0.241 0.000 2.110 75 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 75 E C 1.906 178.301 176.600 -0.342 0.000 0.988 75 E CA 1.465 57.579 56.400 -0.476 0.000 0.804 75 E CB -0.125 29.305 29.700 -0.451 0.000 0.745 75 E HN 0.765 nan 8.360 nan 0.000 0.458 76 E N -0.224 119.855 120.200 -0.202 0.000 2.072 76 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 76 E C 2.184 178.695 176.600 -0.148 0.000 0.985 76 E CA 1.168 57.481 56.400 -0.145 0.000 0.801 76 E CB 0.127 29.772 29.700 -0.093 0.000 0.750 76 E HN 0.111 nan 8.360 nan 0.000 0.452 77 V N 1.281 121.106 119.914 -0.148 0.000 2.343 77 V HA -0.296 3.824 4.120 -0.001 0.000 0.247 77 V C 2.276 178.266 176.094 -0.173 0.000 1.051 77 V CA 1.883 64.106 62.300 -0.129 0.000 1.036 77 V CB -0.657 31.106 31.823 -0.101 0.000 0.654 77 V HN 0.343 nan 8.190 nan 0.000 0.451 78 A N -0.145 122.498 122.820 -0.295 0.000 1.902 78 A HA -0.318 4.002 4.320 -0.001 0.000 0.217 78 A C 2.038 179.467 177.584 -0.259 0.000 1.181 78 A CA 2.295 54.096 52.037 -0.394 0.000 0.623 78 A CB -0.745 17.682 19.000 -0.955 0.000 0.818 78 A HN 0.609 nan 8.150 nan 0.000 0.443 79 D N -0.802 119.459 120.400 -0.232 0.000 2.117 79 D HA -0.150 4.490 4.640 -0.001 0.000 0.197 79 D C 1.934 178.186 176.300 -0.079 0.000 0.987 79 D CA 1.385 55.312 54.000 -0.121 0.000 0.829 79 D CB -0.003 40.734 40.800 -0.106 0.000 0.961 79 D HN 0.371 nan 8.370 nan 0.000 0.460 80 E N -0.163 119.987 120.200 -0.085 0.000 2.077 80 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 80 E C 2.174 178.746 176.600 -0.047 0.000 0.989 80 E CA 0.493 56.860 56.400 -0.056 0.000 0.800 80 E CB -0.267 29.399 29.700 -0.056 0.000 0.746 80 E HN 0.316 nan 8.360 nan 0.000 0.452 81 L N 0.804 121.993 121.223 -0.057 0.000 1.976 81 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 81 L C 2.483 179.332 176.870 -0.036 0.000 1.071 81 L CA 1.854 56.669 54.840 -0.041 0.000 0.746 81 L CB -1.795 40.240 42.059 -0.039 0.000 0.890 81 L HN 0.035 nan 8.230 nan 0.000 0.432 82 A N -0.703 122.098 122.820 -0.032 0.000 1.917 82 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 82 A C 2.215 179.787 177.584 -0.020 0.000 1.182 82 A CA 1.999 54.028 52.037 -0.014 0.000 0.633 82 A CB -0.556 18.457 19.000 0.020 0.000 0.819 82 A HN 0.561 nan 8.150 nan 0.000 0.448 83 E N -1.569 118.619 120.200 -0.021 0.000 2.216 83 E HA -0.118 4.232 4.350 -0.001 0.000 0.192 83 E C 2.219 178.808 176.600 -0.019 0.000 0.988 83 E CA 0.714 57.104 56.400 -0.018 0.000 0.834 83 E CB -0.021 29.669 29.700 -0.017 0.000 0.772 83 E HN 0.437 nan 8.360 nan 0.000 0.479 84 R N 0.762 121.249 120.500 -0.023 0.000 2.093 84 R HA -0.047 4.293 4.340 -0.001 0.000 0.224 84 R C 1.971 178.253 176.300 -0.029 0.000 1.101 84 R CA 0.769 56.856 56.100 -0.021 0.000 0.979 84 R CB -0.592 29.696 30.300 -0.020 0.000 0.877 84 R HN -0.010 nan 8.270 nan 0.000 0.441 85 V N 0.861 120.752 119.914 -0.038 0.000 2.237 85 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 85 V C 2.416 178.485 176.094 -0.042 0.000 1.046 85 V CA 2.076 64.346 62.300 -0.051 0.000 1.007 85 V CB -0.562 31.219 31.823 -0.070 0.000 0.638 85 V HN 0.418 nan 8.190 nan 0.000 0.445 86 Q N -0.286 119.493 119.800 -0.034 0.000 2.181 86 Q HA -0.204 4.135 4.340 -0.001 0.000 0.205 86 Q C 2.208 178.195 176.000 -0.021 0.000 0.980 86 Q CA 1.996 57.784 55.803 -0.026 0.000 0.862 86 Q CB -0.300 28.427 28.738 -0.018 0.000 0.905 86 Q HN 0.653 nan 8.270 nan 0.000 0.429 87 A N 0.287 123.095 122.820 -0.020 0.000 1.897 87 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 87 A C 1.920 179.493 177.584 -0.019 0.000 1.181 87 A CA 0.678 52.706 52.037 -0.016 0.000 0.620 87 A CB -0.458 18.535 19.000 -0.013 0.000 0.821 87 A HN 0.386 nan 8.150 nan 0.000 0.443 88 L N -0.505 120.703 121.223 -0.025 0.000 2.693 88 L HA 0.163 4.502 4.340 -0.001 0.000 0.242 88 L C 1.587 178.440 176.870 -0.028 0.000 1.157 88 L CA 0.465 55.288 54.840 -0.027 0.000 0.929 88 L CB -0.559 41.480 42.059 -0.035 0.000 1.103 88 L HN 0.616 nan 8.230 nan 0.000 0.430 89 G N -0.517 108.268 108.800 -0.025 0.000 2.179 89 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.260 89 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.260 89 G C 0.573 175.457 174.900 -0.028 0.000 0.977 89 G CA -0.054 45.033 45.100 -0.023 0.000 0.641 89 G HN 0.540 nan 8.290 nan 0.000 0.533 90 G N -1.410 107.369 108.800 -0.037 0.000 2.525 90 G HA2 0.618 4.578 3.960 -0.001 0.000 0.287 90 G HA3 0.618 4.578 3.960 -0.001 0.000 0.287 90 G C -0.467 174.405 174.900 -0.046 0.000 1.350 90 G CA 0.081 45.154 45.100 -0.046 0.000 1.039 90 G HN 0.986 nan 8.290 nan 0.000 0.513 91 V N 2.562 122.439 119.914 -0.061 0.000 2.357 91 V HA 0.310 4.429 4.120 -0.001 0.000 0.281 91 V C -1.982 174.052 176.094 -0.101 0.000 1.015 91 V CA -1.134 61.134 62.300 -0.054 0.000 0.827 91 V CB 1.647 33.453 31.823 -0.028 0.000 1.018 91 V HN 0.660 nan 8.190 nan 0.000 0.432 92 P HA 0.128 nan 4.420 nan 0.000 0.268 92 P C -0.338 176.925 177.300 -0.062 0.000 1.205 92 P CA -0.124 62.904 63.100 -0.121 0.000 0.771 92 P CB 0.527 32.203 31.700 -0.040 0.000 0.858 93 H N 1.306 120.398 119.070 0.036 0.000 2.972 93 H HA 0.157 4.713 4.556 -0.001 0.000 0.343 93 H C 1.066 176.412 175.328 0.031 0.000 1.054 93 H CA 0.541 56.608 56.048 0.032 0.000 1.412 93 H CB 0.597 30.385 29.762 0.043 0.000 1.385 93 H HN 0.580 nan 8.280 nan 0.000 0.600 94 A N 2.583 125.482 122.820 0.132 0.000 1.935 94 A HA 0.075 4.395 4.320 -0.001 0.000 0.202 94 A C 0.906 178.483 177.584 -0.012 0.000 1.772 94 A CA 0.417 52.483 52.037 0.047 0.000 1.013 94 A CB -0.490 18.530 19.000 0.034 0.000 1.077 94 A HN 0.637 nan 8.150 nan 0.000 0.565 95 S N 0.865 116.561 115.700 -0.007 0.000 2.568 95 S HA 0.257 4.727 4.470 -0.001 0.000 0.282 95 S C -1.728 172.834 174.600 -0.062 0.000 1.338 95 S CA -0.268 57.912 58.200 -0.034 0.000 1.045 95 S CB 0.705 63.891 63.200 -0.023 0.000 0.873 95 S HN 0.106 nan 8.310 nan 0.000 0.516 96 P HA -0.120 nan 4.420 nan 0.000 0.216 96 P C 1.470 178.716 177.300 -0.090 0.000 1.150 96 P CA 1.266 64.298 63.100 -0.113 0.000 0.837 96 P CB 0.065 31.687 31.700 -0.130 0.000 0.786 97 E N -0.872 119.287 120.200 -0.069 0.000 2.031 97 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 97 E C 1.617 178.179 176.600 -0.064 0.000 0.994 97 E CA 1.818 58.183 56.400 -0.058 0.000 0.800 97 E CB -0.401 29.273 29.700 -0.044 0.000 0.752 97 E HN 0.136 nan 8.360 nan 0.000 0.447 98 T N 1.609 116.124 114.554 -0.065 0.000 2.746 98 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 98 T C 1.939 176.551 174.700 -0.147 0.000 1.039 98 T CA 1.087 63.126 62.100 -0.102 0.000 1.142 98 T CB -0.214 68.613 68.868 -0.069 0.000 0.866 98 T HN 0.140 nan 8.240 nan 0.000 0.444 99 L N 0.620 121.794 121.223 -0.081 0.000 2.012 99 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 99 L C 2.929 179.779 176.870 -0.033 0.000 1.073 99 L CA 1.628 56.448 54.840 -0.034 0.000 0.748 99 L CB -0.545 41.524 42.059 0.016 0.000 0.891 99 L HN 0.307 nan 8.230 nan 0.000 0.431 100 Q N -0.334 119.442 119.800 -0.039 0.000 2.079 100 Q HA -0.196 4.144 4.340 -0.001 0.000 0.200 100 Q C 2.291 178.267 176.000 -0.040 0.000 0.974 100 Q CA 1.652 57.438 55.803 -0.027 0.000 0.840 100 Q CB -0.074 28.643 28.738 -0.035 0.000 0.898 100 Q HN 0.493 nan 8.270 nan 0.000 0.430 101 A N 1.125 123.907 122.820 -0.063 0.000 1.859 101 A HA -0.232 4.087 4.320 -0.001 0.000 0.217 101 A C 1.876 179.412 177.584 -0.080 0.000 1.198 101 A CA 1.815 53.813 52.037 -0.066 0.000 0.629 101 A CB -0.714 18.239 19.000 -0.078 0.000 0.830 101 A HN 0.426 nan 8.150 nan 0.000 0.446 102 E N 0.148 120.261 120.200 -0.145 0.000 2.409 102 E HA 0.065 4.415 4.350 -0.001 0.000 0.198 102 E C 0.918 177.488 176.600 -0.051 0.000 1.024 102 E CA 0.665 56.969 56.400 -0.160 0.000 0.861 102 E CB -0.563 28.867 29.700 -0.450 0.000 0.788 102 E HN 0.559 nan 8.360 nan 0.000 0.521 103 A N 1.442 124.247 122.820 -0.025 0.000 2.401 103 A HA 0.179 4.498 4.320 -0.001 0.000 0.259 103 A C 1.154 178.745 177.584 0.012 0.000 1.103 103 A CA 0.162 52.207 52.037 0.015 0.000 0.789 103 A CB 0.412 19.428 19.000 0.026 0.000 1.035 103 A HN 0.111 nan 8.150 nan 0.000 0.491 104 S N 1.388 117.101 115.700 0.021 0.000 2.577 104 S HA 0.263 4.732 4.470 -0.001 0.000 0.219 104 S C 0.501 175.109 174.600 0.014 0.000 0.962 104 S CA 0.344 58.555 58.200 0.018 0.000 0.921 104 S CB -1.190 62.025 63.200 0.024 0.000 0.789 104 S HN 1.450 nan 8.310 nan 0.000 0.497 105 V N -1.308 118.614 119.914 0.012 0.000 3.109 105 V HA 0.573 4.693 4.120 -0.001 0.000 0.317 105 V C -0.691 175.409 176.094 0.011 0.000 1.074 105 V CA -1.098 61.207 62.300 0.009 0.000 1.033 105 V CB 0.837 32.660 31.823 -0.000 0.000 1.111 105 V HN 0.115 nan 8.190 nan 0.000 0.458 106 D N 2.138 122.546 120.400 0.013 0.000 2.339 106 D HA 0.365 5.004 4.640 -0.001 0.000 0.241 106 D C -0.153 176.162 176.300 0.024 0.000 1.183 106 D CA 0.202 54.212 54.000 0.017 0.000 0.859 106 D CB 1.625 42.434 40.800 0.015 0.000 1.067 106 D HN 0.729 nan 8.370 nan 0.000 0.484 107 V N 1.477 121.408 119.914 0.027 0.000 2.481 107 V HA 0.277 4.397 4.120 -0.001 0.000 0.286 107 V C 0.168 176.298 176.094 0.061 0.000 1.042 107 V CA -0.659 61.663 62.300 0.037 0.000 0.928 107 V CB 1.461 33.300 31.823 0.027 0.000 0.986 107 V HN 0.341 nan 8.190 nan 0.000 0.462 108 E N 3.860 124.118 120.200 0.097 0.000 2.383 108 E HA 0.168 4.518 4.350 -0.001 0.000 0.264 108 E C -0.530 176.160 176.600 0.151 0.000 1.050 108 E CA -0.238 56.258 56.400 0.160 0.000 0.896 108 E CB 0.555 30.421 29.700 0.275 0.000 0.982 108 E HN 0.949 nan 8.360 nan 0.000 0.424 109 D N 2.149 122.656 120.400 0.178 0.000 2.361 109 D HA -0.067 4.573 4.640 -0.001 0.000 0.239 109 D C 0.449 176.820 176.300 0.118 0.000 1.200 109 D CA -0.290 53.787 54.000 0.128 0.000 0.915 109 D CB 0.558 41.434 40.800 0.128 0.000 1.170 109 D HN 0.234 nan 8.370 nan 0.000 0.444 110 E N -0.236 120.003 120.200 0.065 0.000 2.499 110 E HA -0.053 4.296 4.350 -0.001 0.000 0.207 110 E C -0.329 176.267 176.600 -0.006 0.000 1.175 110 E CA 0.515 56.939 56.400 0.040 0.000 0.932 110 E CB -0.359 29.356 29.700 0.026 0.000 0.906 110 E HN 0.387 nan 8.360 nan 0.000 0.556 111 D N -0.398 119.969 120.400 -0.056 0.000 2.340 111 D HA 0.201 4.841 4.640 -0.001 0.000 0.251 111 D C -0.175 175.879 176.300 -0.411 0.000 1.080 111 D CA -0.594 53.263 54.000 -0.238 0.000 0.971 111 D CB 1.921 42.528 40.800 -0.321 0.000 1.137 111 D HN -0.264 nan 8.370 nan 0.000 0.475 112 V N 2.337 121.989 119.914 -0.438 0.000 2.370 112 V HA 0.259 4.379 4.120 -0.001 0.000 0.283 112 V C -0.599 175.210 176.094 -0.474 0.000 1.023 112 V CA -0.544 61.561 62.300 -0.325 0.000 0.857 112 V CB 0.133 31.887 31.823 -0.115 0.000 0.985 112 V HN 0.365 nan 8.190 nan 0.000 0.443 113 Y N 2.414 122.734 120.300 0.034 0.000 2.534 113 Y HA 0.401 4.950 4.550 -0.001 0.000 0.329 113 Y C 1.004 176.891 175.900 -0.022 0.000 1.154 113 Y CA -1.252 56.851 58.100 0.004 0.000 1.192 113 Y CB 0.670 39.130 38.460 0.001 0.000 1.275 113 Y HN 0.733 nan 8.280 nan 0.000 0.491 114 D N 0.405 120.894 120.400 0.149 0.000 2.370 114 D HA -0.121 4.519 4.640 -0.001 0.000 0.235 114 D C 1.012 177.326 176.300 0.023 0.000 1.228 114 D CA -0.072 53.965 54.000 0.061 0.000 0.884 114 D CB 1.071 41.902 40.800 0.051 0.000 1.201 114 D HN 0.558 nan 8.370 nan 0.000 0.456 115 I N 0.536 121.103 120.570 -0.005 0.000 2.286 115 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 115 I C 2.526 178.613 176.117 -0.050 0.000 1.115 115 I CA 1.155 62.429 61.300 -0.043 0.000 1.392 115 I CB -0.237 37.745 38.000 -0.030 0.000 1.065 115 I HN 0.335 nan 8.210 nan 0.000 0.418 116 R N -0.756 119.733 120.500 -0.019 0.000 2.092 116 R HA -0.107 4.233 4.340 -0.001 0.000 0.231 116 R C 2.138 178.429 176.300 -0.014 0.000 1.119 116 R CA 1.847 57.942 56.100 -0.009 0.000 0.970 116 R CB -0.765 29.537 30.300 0.003 0.000 0.864 116 R HN 0.364 nan 8.270 nan 0.000 0.440 117 T N 0.621 115.165 114.554 -0.017 0.000 2.701 117 T HA -0.101 4.248 4.350 -0.001 0.000 0.263 117 T C 2.034 176.703 174.700 -0.051 0.000 1.040 117 T CA 1.665 63.743 62.100 -0.036 0.000 1.147 117 T CB -0.148 68.697 68.868 -0.039 0.000 0.865 117 T HN 0.215 nan 8.240 nan 0.000 0.426 118 S N 1.673 117.314 115.700 -0.097 0.000 2.359 118 S HA -0.096 4.373 4.470 -0.001 0.000 0.222 118 S C 2.003 176.518 174.600 -0.141 0.000 1.038 118 S CA 0.950 58.978 58.200 -0.286 0.000 1.051 118 S CB -0.700 62.013 63.200 -0.810 0.000 0.944 118 S HN 0.133 nan 8.310 nan 0.000 0.433 119 L N 1.759 122.924 121.223 -0.095 0.000 2.021 119 L HA -0.161 4.179 4.340 -0.001 0.000 0.215 119 L C 2.657 179.590 176.870 0.104 0.000 1.074 119 L CA 1.913 56.789 54.840 0.061 0.000 0.760 119 L CB -1.403 40.684 42.059 0.047 0.000 0.889 119 L HN 0.354 nan 8.230 nan 0.000 0.433 120 A N -0.773 122.080 122.820 0.055 0.000 1.940 120 A HA -0.229 4.090 4.320 -0.001 0.000 0.219 120 A C 2.118 179.748 177.584 0.075 0.000 1.176 120 A CA 1.913 53.984 52.037 0.058 0.000 0.631 120 A CB -0.607 18.407 19.000 0.022 0.000 0.814 120 A HN 0.548 nan 8.150 nan 0.000 0.446 121 N N 0.577 119.322 118.700 0.075 0.000 2.142 121 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 121 N C 1.068 176.660 175.510 0.138 0.000 1.023 121 N CA 1.537 54.642 53.050 0.092 0.000 0.852 121 N CB -0.463 38.086 38.487 0.104 0.000 0.998 121 N HN 0.465 nan 8.380 nan 0.000 0.424 122 D N 0.919 121.445 120.400 0.210 0.000 2.144 122 D HA -0.123 4.517 4.640 -0.001 0.000 0.200 122 D C 1.916 178.398 176.300 0.304 0.000 0.978 122 D CA 0.479 54.620 54.000 0.235 0.000 0.833 122 D CB -0.228 40.779 40.800 0.345 0.000 0.961 122 D HN 0.249 nan 8.370 nan 0.000 0.470 123 M N 0.713 120.482 119.600 0.283 0.000 2.149 123 M HA -0.186 4.294 4.480 -0.001 0.000 0.261 123 M C 2.005 178.427 176.300 0.204 0.000 1.064 123 M CA 1.584 57.042 55.300 0.263 0.000 1.102 123 M CB 0.108 32.800 32.600 0.154 0.000 1.369 123 M HN 0.007 nan 8.290 nan 0.000 0.408 124 A N 0.644 123.546 122.820 0.136 0.000 1.877 124 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 124 A C 1.970 179.599 177.584 0.075 0.000 1.186 124 A CA 1.763 53.853 52.037 0.088 0.000 0.620 124 A CB -0.982 18.054 19.000 0.060 0.000 0.822 124 A HN 0.613 nan 8.150 nan 0.000 0.443 125 I N -2.121 118.482 120.570 0.055 0.000 2.226 125 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 125 I C 2.429 178.528 176.117 -0.030 0.000 1.100 125 I CA 1.503 62.791 61.300 -0.019 0.000 1.374 125 I CB -0.520 37.422 38.000 -0.097 0.000 1.057 125 I HN 0.408 nan 8.210 nan 0.000 0.413 126 Y N 1.144 121.466 120.300 0.036 0.000 2.128 126 Y HA -0.218 4.332 4.550 -0.001 0.000 0.284 126 Y C 2.731 178.639 175.900 0.012 0.000 1.154 126 Y CA 1.639 59.755 58.100 0.027 0.000 1.149 126 Y CB -0.916 37.570 38.460 0.043 0.000 0.976 126 Y HN 0.149 nan 8.280 nan 0.000 0.505 127 G N -0.133 108.777 108.800 0.183 0.000 2.476 127 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.218 127 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.218 127 G C 1.236 176.166 174.900 0.051 0.000 1.164 127 G CA 1.569 46.727 45.100 0.097 0.000 0.768 127 G HN 0.315 nan 8.290 nan 0.000 0.560 128 D N 0.632 121.054 120.400 0.036 0.000 2.117 128 D HA -0.068 4.571 4.640 -0.001 0.000 0.197 128 D C 2.573 178.866 176.300 -0.012 0.000 0.987 128 D CA 0.577 54.581 54.000 0.007 0.000 0.829 128 D CB -0.235 40.568 40.800 0.005 0.000 0.961 128 D HN 0.406 nan 8.370 nan 0.000 0.460 129 I N 0.728 121.295 120.570 -0.005 0.000 2.315 129 I HA -0.190 3.980 4.170 -0.001 0.000 0.248 129 I C 2.393 178.500 176.117 -0.017 0.000 1.117 129 I CA 0.634 61.923 61.300 -0.020 0.000 1.404 129 I CB -0.133 37.853 38.000 -0.023 0.000 1.071 129 I HN -0.055 nan 8.210 nan 0.000 0.419 130 I N 0.593 121.177 120.570 0.023 0.000 2.252 130 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 130 I C 2.445 178.545 176.117 -0.028 0.000 1.102 130 I CA 1.488 62.796 61.300 0.014 0.000 1.385 130 I CB -0.351 37.675 38.000 0.043 0.000 1.064 130 I HN 0.252 nan 8.210 nan 0.000 0.414 131 E N 0.933 121.114 120.200 -0.033 0.000 2.072 131 E HA -0.146 4.203 4.350 -0.001 0.000 0.190 131 E C 2.371 178.904 176.600 -0.112 0.000 0.982 131 E CA 1.125 57.494 56.400 -0.051 0.000 0.803 131 E CB -0.122 29.559 29.700 -0.031 0.000 0.755 131 E HN 0.478 nan 8.360 nan 0.000 0.453 132 A N 1.004 123.729 122.820 -0.159 0.000 1.902 132 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 132 A C 2.362 179.600 177.584 -0.577 0.000 1.181 132 A CA 1.822 53.652 52.037 -0.346 0.000 0.623 132 A CB -0.795 18.036 19.000 -0.282 0.000 0.818 132 A HN 0.151 nan 8.150 nan 0.000 0.443 133 T N -0.622 113.753 114.554 -0.298 0.000 2.821 133 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 133 T C 2.045 176.690 174.700 -0.092 0.000 1.046 133 T CA 1.361 63.357 62.100 -0.173 0.000 1.139 133 T CB -0.203 68.628 68.868 -0.062 0.000 0.871 133 T HN 0.498 nan 8.240 nan 0.000 0.454 134 R N 0.863 121.314 120.500 -0.082 0.000 2.096 134 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 134 R C 2.485 178.774 176.300 -0.018 0.000 1.127 134 R CA 1.359 57.437 56.100 -0.036 0.000 0.968 134 R CB -0.128 30.153 30.300 -0.032 0.000 0.861 134 R HN 0.545 nan 8.270 nan 0.000 0.440 135 E N -0.653 119.519 120.200 -0.048 0.000 2.072 135 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 135 E C 1.818 178.492 176.600 0.123 0.000 0.982 135 E CA 0.975 57.385 56.400 0.017 0.000 0.803 135 E CB -0.100 29.602 29.700 0.003 0.000 0.755 135 E HN 0.600 nan 8.360 nan 0.000 0.453 136 H N -0.080 118.991 119.070 0.002 0.000 2.421 136 H HA -0.098 4.458 4.556 -0.001 0.000 0.298 136 H C 2.566 177.893 175.328 -0.002 0.000 1.087 136 H CA 1.325 57.372 56.048 -0.002 0.000 1.330 136 H CB 0.020 29.780 29.762 -0.003 0.000 1.388 136 H HN 0.255 nan 8.280 nan 0.000 0.526 137 T N -0.939 113.688 114.554 0.122 0.000 2.821 137 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 137 T C 1.720 176.455 174.700 0.058 0.000 1.046 137 T CA 1.193 63.336 62.100 0.071 0.000 1.139 137 T CB -0.042 68.853 68.868 0.046 0.000 0.871 137 T HN 0.429 nan 8.240 nan 0.000 0.454 138 E N 0.923 121.157 120.200 0.056 0.000 2.047 138 E HA -0.021 4.329 4.350 -0.001 0.000 0.191 138 E C 2.135 178.755 176.600 0.034 0.000 0.987 138 E CA 1.085 57.511 56.400 0.043 0.000 0.799 138 E CB -0.352 29.371 29.700 0.038 0.000 0.752 138 E HN 0.328 nan 8.360 nan 0.000 0.449 139 L N 1.174 122.424 121.223 0.045 0.000 2.081 139 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 139 L C 2.136 179.001 176.870 -0.010 0.000 1.080 139 L CA 2.159 57.011 54.840 0.020 0.000 0.754 139 L CB -0.591 41.483 42.059 0.025 0.000 0.893 139 L HN 0.065 nan 8.230 nan 0.000 0.433 140 A N -1.254 121.564 122.820 -0.003 0.000 1.897 140 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 140 A C 2.172 179.717 177.584 -0.066 0.000 1.181 140 A CA 1.260 53.277 52.037 -0.033 0.000 0.620 140 A CB -0.535 18.460 19.000 -0.009 0.000 0.821 140 A HN 0.489 nan 8.150 nan 0.000 0.443 141 E N 0.511 120.698 120.200 -0.021 0.000 2.110 141 E HA -0.170 4.180 4.350 -0.001 0.000 0.193 141 E C 1.753 178.317 176.600 -0.059 0.000 0.988 141 E CA 1.293 57.681 56.400 -0.020 0.000 0.804 141 E CB -0.494 29.255 29.700 0.081 0.000 0.745 141 E HN 0.756 nan 8.360 nan 0.000 0.458 142 N N 0.347 119.031 118.700 -0.028 0.000 2.142 142 N HA -0.080 4.659 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 0.400 53.436 53.050 -0.023 0.000 0.852 142 N CB -0.067 38.416 38.487 -0.006 0.000 0.998 142 N HN 0.060 nan 8.380 nan 0.000 0.424 143 L N 0.464 121.644 121.223 -0.070 0.000 2.622 143 L HA 0.012 4.351 4.340 -0.001 0.000 0.233 143 L C 1.262 178.058 176.870 -0.124 0.000 1.156 143 L CA 0.164 54.958 54.840 -0.078 0.000 0.866 143 L CB -0.447 41.570 42.059 -0.070 0.000 0.980 143 L HN 0.360 nan 8.230 nan 0.000 0.448 144 G N -0.255 108.423 108.800 -0.204 0.000 2.184 144 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.264 144 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.264 144 G C 0.294 174.897 174.900 -0.495 0.000 0.975 144 G CA 0.422 45.313 45.100 -0.349 0.000 0.642 144 G HN 0.416 nan 8.290 nan 0.000 0.536 145 D N 0.477 120.680 120.400 -0.328 0.000 2.558 145 D HA 0.289 4.928 4.640 -0.001 0.000 0.221 145 D C 1.638 177.824 176.300 -0.190 0.000 1.143 145 D CA -0.547 53.329 54.000 -0.207 0.000 1.010 145 D CB -0.274 40.463 40.800 -0.104 0.000 1.068 145 D HN 0.441 nan 8.370 nan 0.000 0.511 146 H N 1.659 120.737 119.070 0.014 0.000 2.421 146 H HA -0.093 4.463 4.556 -0.001 0.000 0.298 146 H C 1.799 177.156 175.328 0.048 0.000 1.087 146 H CA 1.288 57.351 56.048 0.025 0.000 1.330 146 H CB -0.041 29.724 29.762 0.006 0.000 1.388 146 H HN 0.485 nan 8.280 nan 0.000 0.526 147 A N 0.777 123.674 122.820 0.129 0.000 1.865 147 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 147 A C 2.653 180.303 177.584 0.111 0.000 1.191 147 A CA 2.339 54.441 52.037 0.108 0.000 0.623 147 A CB -1.021 18.015 19.000 0.060 0.000 0.826 147 A HN 0.395 nan 8.150 nan 0.000 0.444 148 T N 0.313 114.902 114.554 0.057 0.000 2.788 148 T HA -0.015 4.335 4.350 -0.001 0.000 0.268 148 T C 2.191 176.922 174.700 0.051 0.000 1.044 148 T CA 1.583 63.704 62.100 0.036 0.000 1.139 148 T CB -0.489 68.380 68.868 0.001 0.000 0.867 148 T HN 0.613 nan 8.240 nan 0.000 0.454 149 A N 1.331 124.191 122.820 0.068 0.000 1.865 149 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 149 A C 2.018 179.661 177.584 0.099 0.000 1.191 149 A CA 2.347 54.432 52.037 0.080 0.000 0.623 149 A CB -1.161 17.900 19.000 0.102 0.000 0.826 149 A HN 0.642 nan 8.150 nan 0.000 0.444 150 H N -0.383 118.715 119.070 0.046 0.000 2.319 150 H HA -0.207 4.349 4.556 -0.001 0.000 0.297 150 H C 2.026 177.365 175.328 0.018 0.000 1.097 150 H CA 2.515 58.583 56.048 0.033 0.000 1.285 150 H CB -0.317 29.465 29.762 0.033 0.000 1.368 150 H HN 0.485 nan 8.280 nan 0.000 0.495 151 M N -0.208 119.385 119.600 -0.013 0.000 2.065 151 M HA -0.196 4.284 4.480 -0.001 0.000 0.259 151 M C 1.998 178.241 176.300 -0.096 0.000 1.071 151 M CA 2.087 57.340 55.300 -0.078 0.000 1.109 151 M CB -0.287 32.314 32.600 0.002 0.000 1.313 151 M HN 0.419 nan 8.290 nan 0.000 0.408 152 L N 0.014 121.214 121.223 -0.039 0.000 2.043 152 L HA -0.273 4.066 4.340 -0.001 0.000 0.212 152 L C 2.773 179.612 176.870 -0.051 0.000 1.075 152 L CA 1.725 56.551 54.840 -0.023 0.000 0.752 152 L CB -0.791 41.280 42.059 0.021 0.000 0.891 152 L HN 0.397 nan 8.230 nan 0.000 0.432 153 R N -0.389 120.067 120.500 -0.074 0.000 2.073 153 R HA -0.143 4.196 4.340 -0.001 0.000 0.234 153 R C 2.205 178.432 176.300 -0.121 0.000 1.134 153 R CA 1.172 57.222 56.100 -0.083 0.000 0.952 153 R CB -0.387 29.866 30.300 -0.077 0.000 0.850 153 R HN 0.407 nan 8.270 nan 0.000 0.433 154 E N -0.019 120.056 120.200 -0.208 0.000 2.097 154 E HA -0.161 4.188 4.350 -0.001 0.000 0.196 154 E C 2.065 178.601 176.600 -0.106 0.000 1.000 154 E CA 1.642 57.929 56.400 -0.190 0.000 0.804 154 E CB -0.264 29.277 29.700 -0.264 0.000 0.740 154 E HN 0.519 nan 8.360 nan 0.000 0.454 155 G N 1.112 109.859 108.800 -0.088 0.000 2.408 155 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.215 155 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.215 155 G C 1.617 176.495 174.900 -0.036 0.000 1.156 155 G CA 0.396 45.463 45.100 -0.055 0.000 0.793 155 G HN 0.189 nan 8.290 nan 0.000 0.535 156 L N 0.860 122.060 121.223 -0.039 0.000 2.012 156 L HA -0.017 4.322 4.340 -0.001 0.000 0.210 156 L C 2.423 179.273 176.870 -0.032 0.000 1.073 156 L CA 1.309 56.134 54.840 -0.026 0.000 0.748 156 L CB -0.415 41.627 42.059 -0.029 0.000 0.891 156 L HN 0.094 nan 8.230 nan 0.000 0.431 157 I N -0.151 120.390 120.570 -0.048 0.000 2.194 157 I HA -0.259 3.911 4.170 -0.001 0.000 0.246 157 I C 2.455 178.540 176.117 -0.054 0.000 1.093 157 I CA 1.448 62.714 61.300 -0.056 0.000 1.355 157 I CB -0.778 37.186 38.000 -0.059 0.000 1.046 157 I HN 0.427 nan 8.210 nan 0.000 0.413 158 E N 0.006 120.184 120.200 -0.038 0.000 2.047 158 E HA -0.180 4.170 4.350 -0.001 0.000 0.191 158 E C 2.196 178.789 176.600 -0.011 0.000 0.987 158 E CA 0.777 57.163 56.400 -0.024 0.000 0.799 158 E CB -0.435 29.256 29.700 -0.015 0.000 0.752 158 E HN 0.273 nan 8.360 nan 0.000 0.449 159 L N 1.685 122.920 121.223 0.020 0.000 2.042 159 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 159 L C 2.159 179.019 176.870 -0.016 0.000 1.076 159 L CA 1.649 56.545 54.840 0.093 0.000 0.749 159 L CB -0.654 41.488 42.059 0.139 0.000 0.893 159 L HN 0.143 nan 8.230 nan 0.000 0.432 160 E N -1.113 119.060 120.200 -0.046 0.000 2.153 160 E HA -0.249 4.101 4.350 -0.001 0.000 0.194 160 E C 1.682 178.180 176.600 -0.170 0.000 0.988 160 E CA 1.118 57.461 56.400 -0.096 0.000 0.811 160 E CB -0.020 29.630 29.700 -0.084 0.000 0.746 160 E HN 0.447 nan 8.360 nan 0.000 0.466 161 D N 0.722 121.014 120.400 -0.180 0.000 2.144 161 D HA -0.140 4.500 4.640 -0.001 0.000 0.200 161 D C 1.396 177.491 176.300 -0.342 0.000 0.978 161 D CA 0.920 54.748 54.000 -0.287 0.000 0.833 161 D CB 0.018 40.698 40.800 -0.200 0.000 0.961 161 D HN 0.016 nan 8.370 nan 0.000 0.470 162 D N -0.389 119.904 120.400 -0.178 0.000 2.183 162 D HA -0.021 4.618 4.640 -0.001 0.000 0.203 162 D C 1.882 178.003 176.300 -0.299 0.000 0.969 162 D CA 1.027 54.987 54.000 -0.067 0.000 0.842 162 D CB -0.183 40.550 40.800 -0.112 0.000 0.957 162 D HN 0.266 nan 8.370 nan 0.000 0.484 163 A N 0.568 123.027 122.820 -0.601 0.000 1.898 163 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 163 A C 2.072 179.532 177.584 -0.206 0.000 1.181 163 A CA 1.387 53.102 52.037 -0.537 0.000 0.620 163 A CB -0.886 17.899 19.000 -0.357 0.000 0.819 163 A HN 0.347 nan 8.150 nan 0.000 0.442 164 H N -1.224 117.659 119.070 -0.312 0.000 2.456 164 H HA -0.164 4.392 4.556 -0.001 0.000 0.296 164 H C 1.819 176.927 175.328 -0.368 0.000 1.079 164 H CA 1.795 57.635 56.048 -0.348 0.000 1.322 164 H CB -0.154 29.355 29.762 -0.422 0.000 1.388 164 H HN 0.567 nan 8.280 nan 0.000 0.538 165 H N 0.587 119.521 119.070 -0.228 0.000 2.363 165 H HA -0.044 4.512 4.556 -0.001 0.000 0.301 165 H C 2.759 177.877 175.328 -0.349 0.000 1.074 165 H CA 1.153 56.978 56.048 -0.372 0.000 1.354 165 H CB -0.141 29.472 29.762 -0.248 0.000 1.397 165 H HN 0.388 nan 8.280 nan 0.000 0.516 166 I N 0.704 121.297 120.570 0.038 0.000 2.264 166 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 166 I C 2.544 178.700 176.117 0.065 0.000 1.111 166 I CA 1.355 62.749 61.300 0.156 0.000 1.382 166 I CB -0.231 37.896 38.000 0.211 0.000 1.060 166 I HN 0.299 nan 8.210 nan 0.000 0.418 167 E N 0.500 120.664 120.200 -0.061 0.000 2.153 167 E HA -0.248 4.101 4.350 -0.001 0.000 0.194 167 E C 2.036 178.621 176.600 -0.024 0.000 0.988 167 E CA 1.268 57.630 56.400 -0.064 0.000 0.811 167 E CB -0.052 29.566 29.700 -0.137 0.000 0.746 167 E HN 0.620 nan 8.360 nan 0.000 0.466 168 H N -1.872 117.029 119.070 -0.281 0.000 2.470 168 H HA -0.069 4.486 4.556 -0.001 0.000 0.289 168 H C 1.378 176.581 175.328 -0.208 0.000 1.033 168 H CA 0.648 56.519 56.048 -0.295 0.000 1.331 168 H CB 0.303 29.814 29.762 -0.418 0.000 1.414 168 H HN 0.237 nan 8.280 nan 0.000 0.545 169 Y N 0.561 120.833 120.300 -0.046 0.000 2.314 169 Y HA -0.119 4.431 4.550 -0.001 0.000 0.293 169 Y C 2.164 178.037 175.900 -0.045 0.000 1.129 169 Y CA 0.824 58.876 58.100 -0.080 0.000 1.201 169 Y CB -0.054 38.332 38.460 -0.124 0.000 0.999 169 Y HN 0.140 nan 8.280 nan 0.000 0.541 170 L N -0.755 120.547 121.223 0.132 0.000 2.492 170 L HA -0.012 4.328 4.340 -0.001 0.000 0.223 170 L C 0.924 177.816 176.870 0.038 0.000 1.132 170 L CA 0.083 54.967 54.840 0.073 0.000 0.850 170 L CB -0.292 41.803 42.059 0.061 0.000 0.966 170 L HN -0.003 nan 8.230 nan 0.000 0.454 171 E N 1.798 122.010 120.200 0.020 0.000 2.458 171 E HA -0.089 4.261 4.350 -0.001 0.000 0.264 171 E C -0.078 176.515 176.600 -0.013 0.000 1.097 171 E CA 0.233 56.628 56.400 -0.010 0.000 0.973 171 E CB 0.403 30.069 29.700 -0.057 0.000 0.963 171 E HN 0.197 nan 8.360 nan 0.000 0.451 172 D N 1.814 122.203 120.400 -0.017 0.000 2.619 172 D HA 0.154 4.793 4.640 -0.001 0.000 0.224 172 D C -0.440 175.846 176.300 -0.024 0.000 1.133 172 D CA -0.212 53.780 54.000 -0.014 0.000 1.017 172 D CB 0.173 40.967 40.800 -0.009 0.000 1.077 172 D HN 0.072 nan 8.370 nan 0.000 0.503 173 D N -0.083 120.300 120.400 -0.028 0.000 2.599 173 D HA 0.586 5.225 4.640 -0.001 0.000 0.252 173 D C -1.436 174.849 176.300 -0.025 0.000 1.232 173 D CA -0.248 53.731 54.000 -0.034 0.000 0.819 173 D CB 2.406 43.172 40.800 -0.057 0.000 1.401 173 D HN 0.205 nan 8.370 nan 0.000 0.429 174 T N 0.226 114.766 114.554 -0.022 0.000 2.774 174 T HA 0.231 4.580 4.350 -0.001 0.000 0.325 174 T C -0.155 174.537 174.700 -0.013 0.000 1.753 174 T CA -0.487 61.605 62.100 -0.013 0.000 1.024 174 T CB 0.191 69.057 68.868 -0.002 0.000 1.628 174 T HN 0.247 nan 8.240 nan 0.000 0.497 175 L N 1.678 122.896 121.223 -0.008 0.000 2.416 175 L HA 0.328 4.668 4.340 -0.001 0.000 0.216 175 L C 0.852 177.721 176.870 -0.003 0.000 1.098 175 L CA 0.088 54.923 54.840 -0.007 0.000 0.840 175 L CB 0.297 42.353 42.059 -0.005 0.000 0.981 175 L HN 0.448 nan 8.230 nan 0.000 0.462 176 V N 1.084 120.998 119.914 0.000 0.000 2.599 176 V HA 0.012 4.131 4.120 -0.001 0.000 0.300 176 V C 0.619 176.713 176.094 0.000 0.000 1.034 176 V CA 0.247 62.548 62.300 0.003 0.000 1.115 176 V CB 0.591 32.418 31.823 0.006 0.000 0.934 176 V HN 0.399 nan 8.190 nan 0.000 0.485 177 T N 1.464 116.018 114.554 0.001 0.000 2.887 177 T HA 0.381 4.730 4.350 -0.001 0.000 0.288 177 T C 0.471 175.171 174.700 0.001 0.000 1.021 177 T CA -0.659 61.441 62.100 -0.000 0.000 1.000 177 T CB 1.866 70.733 68.868 -0.001 0.000 1.034 177 T HN 0.404 nan 8.240 nan 0.000 0.467 178 Q N 2.091 121.892 119.800 0.000 0.000 2.197 178 Q HA -0.007 4.332 4.340 -0.001 0.000 0.207 178 Q C 2.104 178.105 176.000 0.001 0.000 0.984 178 Q CA 2.601 58.404 55.803 0.001 0.000 0.869 178 Q CB -1.150 27.588 28.738 0.000 0.000 0.906 178 Q HN 0.999 nan 8.270 nan 0.000 0.426 179 G N -0.014 108.786 108.800 0.000 0.000 2.552 179 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.216 179 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.216 179 G C 1.487 176.387 174.900 0.001 0.000 1.240 179 G CA 1.487 46.587 45.100 0.001 0.000 0.796 179 G HN 0.579 nan 8.290 nan 0.000 0.568 180 A N 0.079 122.900 122.820 0.002 0.000 2.042 180 A HA 0.049 4.369 4.320 -0.001 0.000 0.222 180 A C 1.532 179.118 177.584 0.003 0.000 1.167 180 A CA 0.724 52.762 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