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_D 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 0.156 120.657 120.500 0.001 0.000 2.153 8 R HA 0.361 4.701 4.340 -0.000 0.000 0.218 8 R C 0.760 177.059 176.300 -0.001 0.000 1.072 8 R CA 1.500 57.600 56.100 -0.000 0.000 0.990 8 R CB 0.257 30.556 30.300 -0.000 0.000 0.889 8 R HN 1.082 nan 8.270 nan 0.000 0.452 9 A N -0.318 122.501 122.820 -0.000 0.000 2.606 9 A HA 0.526 4.846 4.320 -0.000 0.000 0.293 9 A C -1.057 176.528 177.584 0.001 0.000 1.082 9 A CA -0.552 51.484 52.037 -0.001 0.000 0.685 9 A CB 1.991 20.989 19.000 -0.004 0.000 1.284 9 A HN -0.036 nan 8.150 nan 0.000 0.408 10 T N 1.646 116.200 114.554 0.001 0.000 2.807 10 T HA 0.614 4.964 4.350 -0.000 0.000 0.279 10 T C 0.385 175.089 174.700 0.007 0.000 0.993 10 T CA 0.421 62.524 62.100 0.005 0.000 0.970 10 T CB 1.304 70.174 68.868 0.005 0.000 0.950 10 T HN 1.543 nan 8.240 nan 0.000 0.441 11 A N 2.073 124.902 122.820 0.015 0.000 2.580 11 A HA 0.473 4.793 4.320 -0.000 0.000 0.244 11 A C 1.587 179.184 177.584 0.021 0.000 1.045 11 A CA 0.772 52.823 52.037 0.024 0.000 0.761 11 A CB -0.838 18.191 19.000 0.048 0.000 0.962 11 A HN 1.579 nan 8.150 nan 0.000 0.512 12 G N 1.839 110.646 108.800 0.012 0.000 2.284 12 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.216 12 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.216 12 G C 0.103 175.001 174.900 -0.004 0.000 1.009 12 G CA 0.292 45.398 45.100 0.010 0.000 0.625 12 G HN 0.848 nan 8.290 nan 0.000 0.501 13 E N -0.056 120.140 120.200 -0.007 0.000 2.331 13 E HA 0.530 4.880 4.350 -0.000 0.000 0.272 13 E C -0.411 176.178 176.600 -0.018 0.000 1.036 13 E CA -0.215 56.179 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 0.172 nan 8.360 nan 0.000 0.408 14 V N 3.415 123.318 119.914 -0.019 0.000 2.454 14 V HA 0.019 4.139 4.120 -0.000 0.000 0.267 14 V C 0.468 176.550 176.094 -0.020 0.000 0.993 14 V CA -0.512 61.773 62.300 -0.024 0.000 0.836 14 V CB 0.713 32.518 31.823 -0.029 0.000 1.055 14 V HN 0.766 nan 8.190 nan 0.000 0.452 15 E N 2.765 122.955 120.200 -0.017 0.000 2.516 15 E HA 0.289 4.639 4.350 -0.000 0.000 0.199 15 E C 1.181 177.771 176.600 -0.015 0.000 1.069 15 E CA 0.595 56.986 56.400 -0.014 0.000 0.876 15 E CB 0.255 29.948 29.700 -0.012 0.000 0.843 15 E HN 0.885 nan 8.360 nan 0.000 0.530 16 G N 0.760 109.548 108.800 -0.019 0.000 2.598 16 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 16 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 16 G C -0.384 174.506 174.900 -0.017 0.000 1.302 16 G CA -0.103 44.985 45.100 -0.019 0.000 0.903 16 G HN 0.496 nan 8.290 nan 0.000 0.575 17 S N -0.961 114.730 115.700 -0.015 0.000 2.649 17 S HA 0.534 5.004 4.470 -0.000 0.000 0.274 17 S C 0.373 174.967 174.600 -0.010 0.000 1.176 17 S CA 0.506 58.699 58.200 -0.012 0.000 0.988 17 S CB 1.475 64.668 63.200 -0.012 0.000 1.071 17 S HN 0.552 nan 8.310 nan 0.000 0.478 18 D N 3.405 123.800 120.400 -0.008 0.000 2.149 18 D HA 0.019 4.659 4.640 -0.000 0.000 0.201 18 D C 2.096 178.393 176.300 -0.006 0.000 0.972 18 D CA 1.293 55.289 54.000 -0.007 0.000 0.835 18 D CB -0.080 40.717 40.800 -0.006 0.000 0.966 18 D HN 0.640 nan 8.370 nan 0.000 0.476 19 A N 1.028 123.845 122.820 -0.005 0.000 1.902 19 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 19 A C 2.200 179.782 177.584 -0.004 0.000 1.181 19 A CA 0.881 52.915 52.037 -0.004 0.000 0.623 19 A CB -0.635 18.362 19.000 -0.004 0.000 0.818 19 A HN 0.202 nan 8.150 nan 0.000 0.443 20 L N -1.333 119.887 121.223 -0.005 0.000 2.591 20 L HA 0.083 4.423 4.340 -0.000 0.000 0.228 20 L C 0.189 177.056 176.870 -0.005 0.000 1.133 20 L CA -0.324 54.513 54.840 -0.004 0.000 0.880 20 L CB -0.100 41.956 42.059 -0.006 0.000 1.033 20 L HN 0.275 nan 8.230 nan 0.000 0.450 21 R N 0.381 120.878 120.500 -0.006 0.000 3.333 21 R HA -0.196 4.143 4.340 -0.000 0.000 0.256 21 R C -0.381 175.913 176.300 -0.010 0.000 1.010 21 R CA 0.675 56.771 56.100 -0.006 0.000 0.680 21 R CB -1.914 28.384 30.300 -0.003 0.000 1.102 21 R HN 0.269 nan 8.270 nan 0.000 0.440 22 M N 1.856 121.449 119.600 -0.013 0.000 2.085 22 M HA 0.208 4.687 4.480 -0.000 0.000 0.309 22 M C -0.520 175.769 176.300 -0.018 0.000 0.947 22 M CA -0.821 54.468 55.300 -0.018 0.000 0.918 22 M CB 1.168 33.755 32.600 -0.021 0.000 1.504 22 M HN 0.177 nan 8.290 nan 0.000 0.420 23 D N 3.543 123.932 120.400 -0.018 0.000 2.345 23 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 23 D C 0.653 176.941 176.300 -0.020 0.000 1.108 23 D CA -0.006 53.984 54.000 -0.017 0.000 0.894 23 D CB 1.113 41.904 40.800 -0.015 0.000 1.203 23 D HN 0.736 nan 8.370 nan 0.000 0.430 24 A N 2.249 125.058 122.820 -0.018 0.000 2.139 24 A HA -0.267 4.052 4.320 -0.000 0.000 0.221 24 A C 1.785 179.357 177.584 -0.021 0.000 1.159 24 A CA 1.663 53.689 52.037 -0.019 0.000 0.662 24 A CB -0.507 18.483 19.000 -0.016 0.000 0.796 24 A HN 0.792 nan 8.150 nan 0.000 0.463 25 D N -0.630 119.759 120.400 -0.019 0.000 2.085 25 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 25 D C 2.206 178.491 176.300 -0.025 0.000 0.981 25 D CA 1.044 55.032 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 0.434 nan 8.370 nan 0.000 0.457 26 R N 0.509 120.992 120.500 -0.027 0.000 2.073 26 R HA -0.095 4.245 4.340 -0.000 0.000 0.234 26 R C 2.527 178.803 176.300 -0.040 0.000 1.134 26 R CA 1.131 57.210 56.100 -0.034 0.000 0.952 26 R CB -0.413 29.865 30.300 -0.037 0.000 0.850 26 R HN 0.158 nan 8.270 nan 0.000 0.433 27 A N 1.478 124.276 122.820 -0.037 0.000 1.869 27 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 27 A C 2.040 179.597 177.584 -0.045 0.000 1.203 27 A CA 2.069 54.082 52.037 -0.040 0.000 0.638 27 A CB -0.822 18.158 19.000 -0.033 0.000 0.831 27 A HN 0.500 nan 8.150 nan 0.000 0.450 28 E N -0.434 119.742 120.200 -0.039 0.000 2.187 28 E HA -0.311 4.039 4.350 -0.000 0.000 0.199 28 E C 2.121 178.691 176.600 -0.051 0.000 1.004 28 E CA 1.776 58.151 56.400 -0.041 0.000 0.813 28 E CB -0.204 29.478 29.700 -0.030 0.000 0.736 28 E HN 0.800 nan 8.360 nan 0.000 0.468 29 Q N -0.524 119.246 119.800 -0.052 0.000 2.084 29 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 29 Q C 2.486 178.429 176.000 -0.094 0.000 0.978 29 Q CA 1.647 57.412 55.803 -0.062 0.000 0.844 29 Q CB -0.116 28.591 28.738 -0.053 0.000 0.898 29 Q HN 0.448 nan 8.270 nan 0.000 0.426 30 C N -0.158 119.087 119.300 -0.091 0.000 2.462 30 C HA -0.070 4.390 4.460 -0.000 0.000 0.278 30 C C 2.709 177.628 174.990 -0.119 0.000 1.253 30 C CA 0.303 59.254 59.018 -0.112 0.000 1.713 30 C CB -0.785 26.907 27.740 -0.081 0.000 2.049 30 C HN 0.330 nan 8.230 nan 0.000 0.477 31 V N 1.542 121.402 119.914 -0.089 0.000 2.453 31 V HA -0.261 3.859 4.120 -0.000 0.000 0.252 31 V C 1.832 177.867 176.094 -0.098 0.000 1.068 31 V CA 2.424 64.672 62.300 -0.088 0.000 1.070 31 V CB -0.780 31.000 31.823 -0.072 0.000 0.664 31 V HN 0.523 nan 8.190 nan 0.000 0.461 32 D N -0.114 120.230 120.400 -0.094 0.000 2.162 32 D HA 0.019 4.659 4.640 -0.000 0.000 0.203 32 D C 2.189 178.422 176.300 -0.111 0.000 0.967 32 D CA 1.312 55.266 54.000 -0.076 0.000 0.840 32 D CB -0.283 40.484 40.800 -0.055 0.000 0.972 32 D HN 0.429 nan 8.370 nan 0.000 0.482 33 A N 0.426 123.110 122.820 -0.228 0.000 1.855 33 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 33 A C 2.203 179.619 177.584 -0.280 0.000 1.191 33 A CA 0.842 52.571 52.037 -0.512 0.000 0.613 33 A CB -0.842 17.597 19.000 -0.935 0.000 0.829 33 A HN 0.164 nan 8.150 nan 0.000 0.442 34 L N -0.259 120.860 121.223 -0.174 0.000 1.989 34 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 34 L C 2.464 179.325 176.870 -0.015 0.000 1.071 34 L CA 1.554 56.363 54.840 -0.051 0.000 0.749 34 L CB -0.758 41.265 42.059 -0.059 0.000 0.890 34 L HN 0.417 nan 8.230 nan 0.000 0.431 35 N N 0.067 118.732 118.700 -0.058 0.000 2.272 35 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 35 N C 1.733 177.301 175.510 0.097 0.000 1.014 35 N CA 1.387 54.389 53.050 -0.080 0.000 0.870 35 N CB 0.059 38.386 38.487 -0.267 0.000 0.975 35 N HN 0.351 nan 8.380 nan 0.000 0.433 36 A N 0.675 123.559 122.820 0.108 0.000 1.898 36 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 36 A C 1.877 179.555 177.584 0.156 0.000 1.181 36 A CA 1.363 53.497 52.037 0.161 0.000 0.620 36 A CB -0.292 18.802 19.000 0.157 0.000 0.819 36 A HN 0.141 nan 8.150 nan 0.000 0.442 37 D N -0.374 120.118 120.400 0.153 0.000 2.117 37 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 37 D C 1.874 178.221 176.300 0.079 0.000 0.982 37 D CA 1.156 55.224 54.000 0.114 0.000 0.828 37 D CB -0.448 40.429 40.800 0.128 0.000 0.967 37 D HN 0.313 nan 8.370 nan 0.000 0.464 38 L N 1.216 122.489 121.223 0.083 0.000 2.021 38 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 38 L C 2.064 179.033 176.870 0.164 0.000 1.074 38 L CA 2.134 57.024 54.840 0.083 0.000 0.760 38 L CB -0.930 41.186 42.059 0.094 0.000 0.889 38 L HN -0.008 nan 8.230 nan 0.000 0.433 39 A N -0.544 122.404 122.820 0.213 0.000 1.877 39 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 39 A C 2.129 179.799 177.584 0.143 0.000 1.186 39 A CA 1.808 53.965 52.037 0.199 0.000 0.620 39 A CB -0.792 18.297 19.000 0.149 0.000 0.822 39 A HN 0.650 nan 8.150 nan 0.000 0.443 40 N N 0.143 118.900 118.700 0.095 0.000 2.120 40 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 40 N C 1.751 177.279 175.510 0.029 0.000 1.024 40 N CA 1.646 54.727 53.050 0.050 0.000 0.852 40 N CB -0.423 38.080 38.487 0.025 0.000 1.003 40 N HN 0.272 nan 8.380 nan 0.000 0.424 41 V N 0.418 120.340 119.914 0.012 0.000 2.427 41 V HA -0.200 3.920 4.120 -0.000 0.000 0.248 41 V C 1.840 177.938 176.094 0.006 0.000 1.051 41 V CA 1.250 63.520 62.300 -0.051 0.000 1.048 41 V CB -0.680 31.073 31.823 -0.116 0.000 0.666 41 V HN 0.321 nan 8.190 nan 0.000 0.456 42 Y N 0.146 120.472 120.300 0.044 0.000 2.373 42 Y HA -0.163 4.387 4.550 -0.000 0.000 0.293 42 Y C 2.421 178.448 175.900 0.212 0.000 1.129 42 Y CA 1.165 59.331 58.100 0.109 0.000 1.226 42 Y CB 0.306 38.827 38.460 0.101 0.000 1.000 42 Y HN 0.290 nan 8.280 nan 0.000 0.549 43 V N -1.807 118.283 119.914 0.293 0.000 2.649 43 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 43 V C 1.944 178.107 176.094 0.116 0.000 1.054 43 V CA 1.216 63.640 62.300 0.207 0.000 1.073 43 V CB -0.663 31.218 31.823 0.097 0.000 0.699 43 V HN 0.355 nan 8.190 nan 0.000 0.463 44 L N 0.333 121.581 121.223 0.042 0.000 2.046 44 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 44 L C 2.428 179.251 176.870 -0.078 0.000 1.077 44 L CA 2.687 57.471 54.840 -0.093 0.000 0.747 44 L CB -1.279 40.654 42.059 -0.209 0.000 0.896 44 L HN 0.553 nan 8.230 nan 0.000 0.432 45 Y N -0.168 120.068 120.300 -0.106 0.000 2.097 45 Y HA -0.313 4.237 4.550 -0.000 0.000 0.282 45 Y C 2.706 178.478 175.900 -0.214 0.000 1.152 45 Y CA 2.369 60.373 58.100 -0.161 0.000 1.136 45 Y CB -0.711 37.689 38.460 -0.099 0.000 0.975 45 Y HN 0.373 nan 8.280 nan 0.000 0.498 46 H N -0.268 118.673 119.070 -0.215 0.000 2.456 46 H HA -0.155 4.401 4.556 -0.000 0.000 0.296 46 H C 2.158 177.252 175.328 -0.390 0.000 1.079 46 H CA 1.799 57.634 56.048 -0.356 0.000 1.322 46 H CB -0.134 29.589 29.762 -0.065 0.000 1.388 46 H HN 0.549 nan 8.280 nan 0.000 0.538 47 Q N 0.558 120.230 119.800 -0.213 0.000 2.096 47 Q HA -0.034 4.306 4.340 -0.000 0.000 0.197 47 Q C 2.414 178.055 176.000 -0.598 0.000 0.964 47 Q CA 0.504 56.088 55.803 -0.365 0.000 0.838 47 Q CB 0.115 28.695 28.738 -0.263 0.000 0.906 47 Q HN 0.354 nan 8.270 nan 0.000 0.444 48 L N 0.385 121.345 121.223 -0.439 0.000 2.083 48 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 48 L C 2.397 178.985 176.870 -0.470 0.000 1.083 48 L CA 0.910 55.536 54.840 -0.356 0.000 0.752 48 L CB -0.401 41.502 42.059 -0.260 0.000 0.899 48 L HN 0.147 nan 8.230 nan 0.000 0.433 49 K N 0.491 120.454 120.400 -0.730 0.000 2.009 49 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 49 K C 1.958 177.849 176.600 -1.182 0.000 1.049 49 K CA 1.375 57.001 56.287 -1.102 0.000 0.929 49 K CB -0.441 31.201 32.500 -1.429 0.000 0.714 49 K HN 0.238 nan 8.250 nan 0.000 0.440 50 K N 0.852 120.755 120.400 -0.830 0.000 2.015 50 K HA -0.228 4.091 4.320 -0.000 0.000 0.216 50 K C 2.029 178.646 176.600 0.028 0.000 1.052 50 K CA 1.980 58.124 56.287 -0.239 0.000 0.937 50 K CB -0.279 32.155 32.500 -0.110 0.000 0.719 50 K HN 0.396 nan 8.250 nan 0.000 0.446 51 H N -2.152 116.893 119.070 -0.043 0.000 2.456 51 H HA -0.142 4.414 4.556 -0.000 0.000 0.296 51 H C 2.205 177.582 175.328 0.082 0.000 1.079 51 H CA 1.067 57.144 56.048 0.048 0.000 1.322 51 H CB -0.095 29.697 29.762 0.051 0.000 1.388 51 H HN 0.473 nan 8.280 nan 0.000 0.538 52 H N 0.203 119.259 119.070 -0.023 0.000 2.321 52 H HA -0.180 4.376 4.556 -0.000 0.000 0.300 52 H C 1.718 177.198 175.328 0.254 0.000 1.087 52 H CA 1.801 57.831 56.048 -0.029 0.000 1.319 52 H CB -0.234 29.321 29.762 -0.345 0.000 1.379 52 H HN 0.340 nan 8.280 nan 0.000 0.501 53 W N 0.787 122.150 121.300 0.106 0.000 2.381 53 W HA -0.052 4.607 4.660 -0.000 0.000 0.301 53 W C 1.779 178.330 176.519 0.054 0.000 1.205 53 W CA 0.788 58.166 57.345 0.054 0.000 1.285 53 W CB -0.754 28.756 29.460 0.083 0.000 1.133 53 W HN 0.369 nan 8.180 nan 0.000 0.521 54 N N 0.043 118.941 118.700 0.330 0.000 2.395 54 N HA -0.060 4.680 4.740 -0.000 0.000 0.175 54 N C 0.713 176.302 175.510 0.132 0.000 1.029 54 N CA 0.240 53.407 53.050 0.194 0.000 0.897 54 N CB -0.279 38.320 38.487 0.186 0.000 0.991 54 N HN -0.193 nan 8.380 nan 0.000 0.441 55 V N 2.217 122.238 119.914 0.179 0.000 2.726 55 V HA -0.157 3.962 4.120 -0.000 0.000 0.304 55 V C 0.077 176.254 176.094 0.139 0.000 1.115 55 V CA 0.899 63.297 62.300 0.164 0.000 1.264 55 V CB -0.012 31.942 31.823 0.218 0.000 0.867 55 V HN 0.225 nan 8.190 nan 0.000 0.498 56 E N 4.005 124.240 120.200 0.058 0.000 2.445 56 E HA 0.821 5.171 4.350 -0.000 0.000 0.273 56 E C 0.027 176.646 176.600 0.032 0.000 0.961 56 E CA -0.364 55.994 56.400 -0.070 0.000 0.807 56 E CB 2.116 31.737 29.700 -0.131 0.000 1.362 56 E HN 1.191 nan 8.360 nan 0.000 0.453 57 G N -0.252 108.548 108.800 -0.000 0.000 2.362 57 G HA2 0.039 3.999 3.960 -0.000 0.000 0.517 57 G HA3 0.039 3.999 3.960 -0.000 0.000 0.517 57 G C 0.283 175.254 174.900 0.119 0.000 1.256 57 G CA -0.153 44.979 45.100 0.052 0.000 1.027 57 G HN 0.606 nan 8.290 nan 0.000 0.491 58 A N -0.872 122.001 122.820 0.088 0.000 1.929 58 A HA 0.305 4.625 4.320 -0.000 0.000 0.216 58 A C 1.620 179.266 177.584 0.103 0.000 1.176 58 A CA 2.360 54.451 52.037 0.090 0.000 0.628 58 A CB -0.299 18.733 19.000 0.053 0.000 0.816 58 A HN 0.796 nan 8.150 nan 0.000 0.444 59 E N -0.595 119.658 120.200 0.087 0.000 2.423 59 E HA 0.209 4.559 4.350 -0.000 0.000 0.198 59 E C 0.761 177.393 176.600 0.054 0.000 1.038 59 E CA -0.350 56.081 56.400 0.052 0.000 1.011 59 E CB -0.349 29.365 29.700 0.023 0.000 1.118 59 E HN 0.671 nan 8.360 nan 0.000 0.451 60 F N 1.298 121.245 119.950 -0.003 0.000 2.075 60 F HA -0.148 4.378 4.527 -0.000 0.000 0.297 60 F C 2.076 177.902 175.800 0.044 0.000 1.113 60 F CA 1.548 59.549 58.000 0.002 0.000 1.218 60 F CB -0.000 38.988 39.000 -0.020 0.000 0.984 60 F HN -0.029 nan 8.300 nan 0.000 0.472 61 R N 0.172 120.034 120.500 -1.064 0.000 2.092 61 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 61 R C 2.148 178.273 176.300 -0.292 0.000 1.119 61 R CA 1.720 57.246 56.100 -0.957 0.000 0.970 61 R CB -0.741 29.162 30.300 -0.661 0.000 0.864 61 R HN 0.450 nan 8.270 nan 0.000 0.440 62 D N 0.347 120.658 120.400 -0.148 0.000 2.097 62 D HA -0.159 4.481 4.640 -0.000 0.000 0.195 62 D C 1.874 178.210 176.300 0.061 0.000 0.989 62 D CA 1.268 55.266 54.000 -0.002 0.000 0.827 62 D CB -0.034 40.792 40.800 0.043 0.000 0.966 62 D HN 0.277 nan 8.370 nan 0.000 0.456 63 L N -0.728 120.490 121.223 -0.008 0.000 2.156 63 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 63 L C 2.453 179.428 176.870 0.175 0.000 1.095 63 L CA 0.845 55.702 54.840 0.027 0.000 0.770 63 L CB -0.486 41.517 42.059 -0.093 0.000 0.914 63 L HN 0.182 nan 8.230 nan 0.000 0.439 64 H N 0.481 119.554 119.070 0.004 0.000 2.319 64 H HA -0.171 4.384 4.556 -0.000 0.000 0.299 64 H C 2.098 177.537 175.328 0.186 0.000 1.092 64 H CA 1.869 57.942 56.048 0.043 0.000 1.302 64 H CB -0.011 29.659 29.762 -0.154 0.000 1.373 64 H HN 0.154 nan 8.280 nan 0.000 0.497 65 L N -1.196 120.078 121.223 0.086 0.000 2.044 65 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 65 L C 2.288 179.199 176.870 0.067 0.000 1.075 65 L CA 1.103 55.971 54.840 0.048 0.000 0.747 65 L CB -0.576 41.527 42.059 0.072 0.000 0.903 65 L HN 0.258 nan 8.230 nan 0.000 0.435 66 F N 1.122 121.088 119.950 0.027 0.000 2.069 66 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 66 F C 2.179 178.005 175.800 0.044 0.000 1.113 66 F CA 1.670 59.704 58.000 0.056 0.000 1.214 66 F CB -0.390 38.694 39.000 0.140 0.000 0.978 66 F HN -0.144 nan 8.300 nan 0.000 0.474 67 L N 0.133 121.276 121.223 -0.133 0.000 2.131 67 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 67 L C 2.799 179.469 176.870 -0.334 0.000 1.092 67 L CA 1.203 55.896 54.840 -0.244 0.000 0.759 67 L CB -1.560 40.539 42.059 0.066 0.000 0.903 67 L HN 0.401 nan 8.230 nan 0.000 0.435 68 G N -0.254 108.352 108.800 -0.322 0.000 2.421 68 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 68 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 68 G C 1.421 176.097 174.900 -0.374 0.000 1.171 68 G CA 0.592 45.327 45.100 -0.609 0.000 0.775 68 G HN 0.404 nan 8.290 nan 0.000 0.543 69 E N 0.581 120.618 120.200 -0.271 0.000 2.077 69 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 69 E C 2.930 179.399 176.600 -0.219 0.000 0.989 69 E CA 0.826 57.108 56.400 -0.196 0.000 0.800 69 E CB -0.217 29.404 29.700 -0.132 0.000 0.746 69 E HN 0.397 nan 8.360 nan 0.000 0.452 70 A N 1.561 124.168 122.820 -0.356 0.000 1.883 70 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 70 A C 2.422 179.919 177.584 -0.145 0.000 1.186 70 A CA 1.847 53.722 52.037 -0.270 0.000 0.624 70 A CB -0.802 17.947 19.000 -0.419 0.000 0.822 70 A HN 0.305 nan 8.150 nan 0.000 0.444 71 A N -0.552 122.141 122.820 -0.211 0.000 1.908 71 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 71 A C 2.047 179.637 177.584 0.011 0.000 1.181 71 A CA 1.905 53.853 52.037 -0.147 0.000 0.627 71 A CB -0.593 18.195 19.000 -0.353 0.000 0.818 71 A HN 0.674 nan 8.150 nan 0.000 0.445 72 E N -0.919 119.240 120.200 -0.068 0.000 2.077 72 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 72 E C 2.017 178.583 176.600 -0.055 0.000 0.989 72 E CA 1.651 58.026 56.400 -0.043 0.000 0.800 72 E CB -0.132 29.526 29.700 -0.070 0.000 0.746 72 E HN 0.588 nan 8.360 nan 0.000 0.452 73 T N 0.594 115.114 114.554 -0.056 0.000 2.708 73 T HA -0.162 4.188 4.350 -0.000 0.000 0.266 73 T C 1.855 176.519 174.700 -0.061 0.000 1.037 73 T CA 1.315 63.386 62.100 -0.047 0.000 1.146 73 T CB -0.322 68.533 68.868 -0.021 0.000 0.865 73 T HN 0.323 nan 8.240 nan 0.000 0.435 74 A N 1.383 124.176 122.820 -0.044 0.000 1.883 74 A HA -0.180 4.139 4.320 -0.000 0.000 0.217 74 A C 2.227 179.681 177.584 -0.217 0.000 1.186 74 A CA 2.007 53.994 52.037 -0.083 0.000 0.624 74 A CB -0.680 18.304 19.000 -0.026 0.000 0.822 74 A HN 0.621 nan 8.150 nan 0.000 0.444 75 E N -0.275 119.782 120.200 -0.238 0.000 2.110 75 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 75 E C 1.912 178.307 176.600 -0.341 0.000 0.988 75 E CA 1.460 57.576 56.400 -0.474 0.000 0.804 75 E CB -0.123 29.305 29.700 -0.453 0.000 0.745 75 E HN 0.765 nan 8.360 nan 0.000 0.458 76 E N -0.237 119.841 120.200 -0.202 0.000 2.072 76 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 76 E C 2.180 178.691 176.600 -0.149 0.000 0.985 76 E CA 1.157 57.470 56.400 -0.145 0.000 0.801 76 E CB 0.135 29.779 29.700 -0.093 0.000 0.750 76 E HN 0.112 nan 8.360 nan 0.000 0.452 77 V N 1.259 121.083 119.914 -0.150 0.000 2.343 77 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 77 V C 2.278 178.267 176.094 -0.175 0.000 1.051 77 V CA 1.880 64.102 62.300 -0.130 0.000 1.036 77 V CB -0.652 31.110 31.823 -0.102 0.000 0.654 77 V HN 0.342 nan 8.190 nan 0.000 0.451 78 A N -0.143 122.499 122.820 -0.297 0.000 1.908 78 A HA -0.321 3.999 4.320 -0.000 0.000 0.218 78 A C 2.036 179.463 177.584 -0.262 0.000 1.181 78 A CA 2.316 54.114 52.037 -0.397 0.000 0.627 78 A CB -0.749 17.679 19.000 -0.954 0.000 0.818 78 A HN 0.613 nan 8.150 nan 0.000 0.445 79 D N -0.840 119.419 120.400 -0.234 0.000 2.117 79 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 79 D C 1.938 178.189 176.300 -0.081 0.000 0.987 79 D CA 1.365 55.292 54.000 -0.123 0.000 0.829 79 D CB 0.003 40.739 40.800 -0.107 0.000 0.961 79 D HN 0.372 nan 8.370 nan 0.000 0.460 80 E N -0.137 120.011 120.200 -0.087 0.000 2.051 80 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 80 E C 2.184 178.755 176.600 -0.048 0.000 0.991 80 E CA 0.475 56.841 56.400 -0.058 0.000 0.799 80 E CB -0.285 29.381 29.700 -0.058 0.000 0.748 80 E HN 0.311 nan 8.360 nan 0.000 0.449 81 L N 0.884 122.071 121.223 -0.059 0.000 1.976 81 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 81 L C 2.498 179.346 176.870 -0.036 0.000 1.071 81 L CA 1.918 56.733 54.840 -0.042 0.000 0.746 81 L CB -1.819 40.216 42.059 -0.041 0.000 0.890 81 L HN 0.043 nan 8.230 nan 0.000 0.432 82 A N -0.712 122.088 122.820 -0.033 0.000 1.927 82 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 82 A C 2.212 179.784 177.584 -0.020 0.000 1.185 82 A CA 2.077 54.105 52.037 -0.015 0.000 0.639 82 A CB -0.585 18.426 19.000 0.018 0.000 0.820 82 A HN 0.574 nan 8.150 nan 0.000 0.451 83 E N -1.619 118.568 120.200 -0.022 0.000 2.216 83 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 83 E C 2.219 178.807 176.600 -0.020 0.000 0.988 83 E CA 0.719 57.108 56.400 -0.018 0.000 0.834 83 E CB -0.022 29.668 29.700 -0.017 0.000 0.772 83 E HN 0.441 nan 8.360 nan 0.000 0.479 84 R N 0.765 121.251 120.500 -0.023 0.000 2.093 84 R HA -0.046 4.294 4.340 -0.000 0.000 0.224 84 R C 1.967 178.249 176.300 -0.029 0.000 1.101 84 R CA 0.771 56.858 56.100 -0.022 0.000 0.979 84 R CB -0.591 29.697 30.300 -0.020 0.000 0.877 84 R HN -0.008 nan 8.270 nan 0.000 0.441 85 V N 0.858 120.749 119.914 -0.038 0.000 2.237 85 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 85 V C 2.417 178.485 176.094 -0.042 0.000 1.046 85 V CA 2.071 64.341 62.300 -0.050 0.000 1.007 85 V CB -0.560 31.221 31.823 -0.070 0.000 0.638 85 V HN 0.419 nan 8.190 nan 0.000 0.445 86 Q N -0.302 119.478 119.800 -0.034 0.000 2.181 86 Q HA -0.209 4.131 4.340 -0.000 0.000 0.205 86 Q C 2.213 178.200 176.000 -0.021 0.000 0.980 86 Q CA 1.988 57.776 55.803 -0.026 0.000 0.862 86 Q CB -0.292 28.435 28.738 -0.018 0.000 0.905 86 Q HN 0.655 nan 8.270 nan 0.000 0.429 87 A N 0.293 123.100 122.820 -0.020 0.000 1.897 87 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 87 A C 1.912 179.485 177.584 -0.019 0.000 1.181 87 A CA 0.693 52.721 52.037 -0.016 0.000 0.620 87 A CB -0.447 18.545 19.000 -0.013 0.000 0.821 87 A HN 0.385 nan 8.150 nan 0.000 0.443 88 L N -0.543 120.665 121.223 -0.025 0.000 2.693 88 L HA 0.174 4.513 4.340 -0.000 0.000 0.242 88 L C 1.584 178.437 176.870 -0.028 0.000 1.157 88 L CA 0.457 55.281 54.840 -0.027 0.000 0.929 88 L CB -0.538 41.500 42.059 -0.035 0.000 1.103 88 L HN 0.611 nan 8.230 nan 0.000 0.430 89 G N -0.493 108.292 108.800 -0.025 0.000 2.179 89 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 89 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 89 G C 0.580 175.463 174.900 -0.028 0.000 0.977 89 G CA -0.052 45.034 45.100 -0.023 0.000 0.641 89 G HN 0.539 nan 8.290 nan 0.000 0.533 90 G N -1.407 107.371 108.800 -0.036 0.000 2.525 90 G HA2 0.616 4.575 3.960 -0.000 0.000 0.287 90 G HA3 0.616 4.575 3.960 -0.000 0.000 0.287 90 G C -0.474 174.398 174.900 -0.046 0.000 1.350 90 G CA 0.094 45.166 45.100 -0.046 0.000 1.039 90 G HN 0.995 nan 8.290 nan 0.000 0.513 91 V N 2.527 122.404 119.914 -0.062 0.000 2.398 91 V HA 0.311 4.430 4.120 -0.000 0.000 0.282 91 V C -1.998 174.036 176.094 -0.101 0.000 1.014 91 V CA -1.119 61.149 62.300 -0.054 0.000 0.838 91 V CB 1.713 33.519 31.823 -0.029 0.000 1.018 91 V HN 0.662 nan 8.190 nan 0.000 0.432 92 P HA 0.133 nan 4.420 nan 0.000 0.268 92 P C -0.354 176.909 177.300 -0.061 0.000 1.205 92 P CA -0.127 62.902 63.100 -0.118 0.000 0.771 92 P CB 0.532 32.209 31.700 -0.038 0.000 0.858 93 H N 1.289 120.381 119.070 0.037 0.000 2.972 93 H HA 0.160 4.716 4.556 -0.000 0.000 0.343 93 H C 1.068 176.416 175.328 0.033 0.000 1.054 93 H CA 0.529 56.597 56.048 0.034 0.000 1.412 93 H CB 0.628 30.417 29.762 0.044 0.000 1.385 93 H HN 0.577 nan 8.280 nan 0.000 0.600 94 A N 2.557 125.458 122.820 0.134 0.000 1.921 94 A HA 0.073 4.393 4.320 -0.000 0.000 0.202 94 A C 0.910 178.489 177.584 -0.008 0.000 1.721 94 A CA 0.424 52.491 52.037 0.051 0.000 1.025 94 A CB -0.453 18.568 19.000 0.036 0.000 1.060 94 A HN 0.632 nan 8.150 nan 0.000 0.535 95 S N 0.840 116.538 115.700 -0.003 0.000 2.572 95 S HA 0.274 4.744 4.470 -0.000 0.000 0.279 95 S C -1.720 172.845 174.600 -0.058 0.000 1.341 95 S CA -0.330 57.851 58.200 -0.031 0.000 1.043 95 S CB 0.784 63.972 63.200 -0.021 0.000 0.887 95 S HN 0.098 nan 8.310 nan 0.000 0.516 96 P HA -0.132 nan 4.420 nan 0.000 0.216 96 P C 1.460 178.707 177.300 -0.087 0.000 1.150 96 P CA 1.299 64.334 63.100 -0.109 0.000 0.837 96 P CB 0.069 31.693 31.700 -0.126 0.000 0.786 97 E N -0.899 119.261 120.200 -0.067 0.000 2.031 97 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 97 E C 1.620 178.182 176.600 -0.063 0.000 0.994 97 E CA 1.817 58.183 56.400 -0.057 0.000 0.800 97 E CB -0.405 29.269 29.700 -0.043 0.000 0.752 97 E HN 0.138 nan 8.360 nan 0.000 0.447 98 T N 1.559 116.075 114.554 -0.064 0.000 2.746 98 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 98 T C 1.931 176.543 174.700 -0.147 0.000 1.039 98 T CA 1.052 63.091 62.100 -0.101 0.000 1.142 98 T CB -0.196 68.631 68.868 -0.068 0.000 0.866 98 T HN 0.140 nan 8.240 nan 0.000 0.444 99 L N 0.628 121.804 121.223 -0.078 0.000 2.012 99 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 99 L C 2.920 179.771 176.870 -0.032 0.000 1.073 99 L CA 1.601 56.422 54.840 -0.031 0.000 0.748 99 L CB -0.536 41.536 42.059 0.021 0.000 0.891 99 L HN 0.302 nan 8.230 nan 0.000 0.431 100 Q N -0.306 119.470 119.800 -0.039 0.000 2.079 100 Q HA -0.190 4.150 4.340 -0.000 0.000 0.200 100 Q C 2.293 178.269 176.000 -0.041 0.000 0.974 100 Q CA 1.608 57.395 55.803 -0.027 0.000 0.840 100 Q CB -0.065 28.651 28.738 -0.035 0.000 0.898 100 Q HN 0.489 nan 8.270 nan 0.000 0.430 101 A N 1.148 123.930 122.820 -0.063 0.000 1.859 101 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 101 A C 1.875 179.410 177.584 -0.081 0.000 1.198 101 A CA 1.809 53.806 52.037 -0.067 0.000 0.629 101 A CB -0.709 18.243 19.000 -0.079 0.000 0.830 101 A HN 0.428 nan 8.150 nan 0.000 0.446 102 E N 0.153 120.265 120.200 -0.146 0.000 2.409 102 E HA 0.068 4.418 4.350 -0.000 0.000 0.198 102 E C 0.916 177.486 176.600 -0.050 0.000 1.024 102 E CA 0.662 56.967 56.400 -0.160 0.000 0.861 102 E CB -0.559 28.872 29.700 -0.448 0.000 0.788 102 E HN 0.557 nan 8.360 nan 0.000 0.521 103 A N 1.461 124.266 122.820 -0.025 0.000 2.401 103 A HA 0.178 4.498 4.320 -0.000 0.000 0.259 103 A C 1.158 178.750 177.584 0.012 0.000 1.103 103 A CA 0.154 52.200 52.037 0.015 0.000 0.789 103 A CB 0.409 19.425 19.000 0.026 0.000 1.035 103 A HN 0.112 nan 8.150 nan 0.000 0.491 104 S N 1.396 117.109 115.700 0.022 0.000 2.577 104 S HA 0.259 4.729 4.470 -0.000 0.000 0.219 104 S C 0.509 175.117 174.600 0.014 0.000 0.962 104 S CA 0.346 58.557 58.200 0.018 0.000 0.921 104 S CB -1.192 62.023 63.200 0.024 0.000 0.789 104 S HN 1.444 nan 8.310 nan 0.000 0.497 105 V N -1.287 118.634 119.914 0.012 0.000 3.109 105 V HA 0.570 4.690 4.120 -0.000 0.000 0.317 105 V C -0.674 175.426 176.094 0.010 0.000 1.074 105 V CA -1.102 61.203 62.300 0.008 0.000 1.033 105 V CB 0.819 32.642 31.823 -0.001 0.000 1.111 105 V HN 0.113 nan 8.190 nan 0.000 0.458 106 D N 2.089 122.496 120.400 0.012 0.000 2.339 106 D HA 0.365 5.004 4.640 -0.000 0.000 0.241 106 D C -0.171 176.143 176.300 0.024 0.000 1.183 106 D CA 0.202 54.212 54.000 0.017 0.000 0.859 106 D CB 1.654 42.463 40.800 0.015 0.000 1.067 106 D HN 0.725 nan 8.370 nan 0.000 0.484 107 V N 1.573 121.503 119.914 0.027 0.000 2.481 107 V HA 0.269 4.388 4.120 -0.000 0.000 0.286 107 V C 0.163 176.293 176.094 0.060 0.000 1.042 107 V CA -0.661 61.661 62.300 0.037 0.000 0.928 107 V CB 1.433 33.272 31.823 0.025 0.000 0.986 107 V HN 0.348 nan 8.190 nan 0.000 0.462 108 E N 3.919 124.177 120.200 0.096 0.000 2.398 108 E HA 0.162 4.512 4.350 -0.000 0.000 0.263 108 E C -0.526 176.165 176.600 0.150 0.000 1.046 108 E CA -0.218 56.279 56.400 0.161 0.000 0.908 108 E CB 0.549 30.415 29.700 0.275 0.000 0.963 108 E HN 0.949 nan 8.360 nan 0.000 0.431 109 D N 2.162 122.669 120.400 0.178 0.000 2.361 109 D HA -0.066 4.574 4.640 -0.000 0.000 0.239 109 D C 0.452 176.821 176.300 0.115 0.000 1.200 109 D CA -0.294 53.782 54.000 0.126 0.000 0.915 109 D CB 0.559 41.435 40.800 0.127 0.000 1.170 109 D HN 0.233 nan 8.370 nan 0.000 0.444 110 E N -0.212 120.026 120.200 0.063 0.000 2.526 110 E HA -0.059 4.291 4.350 -0.000 0.000 0.206 110 E C -0.319 176.275 176.600 -0.010 0.000 1.139 110 E CA 0.531 56.954 56.400 0.038 0.000 0.913 110 E CB -0.358 29.357 29.700 0.024 0.000 0.868 110 E HN 0.391 nan 8.360 nan 0.000 0.564 111 D N -0.406 119.958 120.400 -0.060 0.000 2.340 111 D HA 0.198 4.838 4.640 -0.000 0.000 0.251 111 D C -0.169 175.884 176.300 -0.413 0.000 1.080 111 D CA -0.594 53.261 54.000 -0.241 0.000 0.971 111 D CB 1.891 42.498 40.800 -0.322 0.000 1.137 111 D HN -0.265 nan 8.370 nan 0.000 0.475 112 V N 2.331 121.984 119.914 -0.434 0.000 2.347 112 V HA 0.252 4.372 4.120 -0.000 0.000 0.280 112 V C -0.591 175.224 176.094 -0.464 0.000 1.021 112 V CA -0.542 61.565 62.300 -0.323 0.000 0.847 112 V CB 0.075 31.830 31.823 -0.114 0.000 0.990 112 V HN 0.362 nan 8.190 nan 0.000 0.444 113 Y N 2.461 122.782 120.300 0.035 0.000 2.488 113 Y HA 0.397 4.947 4.550 -0.000 0.000 0.325 113 Y C 1.029 176.917 175.900 -0.020 0.000 1.204 113 Y CA -1.235 56.868 58.100 0.005 0.000 1.229 113 Y CB 0.665 39.126 38.460 0.002 0.000 1.274 113 Y HN 0.729 nan 8.280 nan 0.000 0.493 114 D N 0.400 120.890 120.400 0.151 0.000 2.364 114 D HA -0.119 4.521 4.640 -0.000 0.000 0.236 114 D C 1.007 177.321 176.300 0.024 0.000 1.221 114 D CA -0.080 53.957 54.000 0.062 0.000 0.891 114 D CB 1.068 41.898 40.800 0.051 0.000 1.190 114 D HN 0.553 nan 8.370 nan 0.000 0.449 115 I N 0.514 121.081 120.570 -0.005 0.000 2.315 115 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 115 I C 2.532 178.619 176.117 -0.050 0.000 1.117 115 I CA 1.147 62.420 61.300 -0.044 0.000 1.404 115 I CB -0.248 37.734 38.000 -0.029 0.000 1.071 115 I HN 0.335 nan 8.210 nan 0.000 0.419 116 R N -0.715 119.773 120.500 -0.019 0.000 2.096 116 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 116 R C 2.143 178.435 176.300 -0.014 0.000 1.127 116 R CA 1.881 57.976 56.100 -0.009 0.000 0.968 116 R CB -0.803 29.499 30.300 0.003 0.000 0.861 116 R HN 0.367 nan 8.270 nan 0.000 0.440 117 T N 0.615 115.159 114.554 -0.017 0.000 2.701 117 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 117 T C 2.039 176.709 174.700 -0.050 0.000 1.040 117 T CA 1.683 63.761 62.100 -0.036 0.000 1.147 117 T CB -0.154 68.691 68.868 -0.038 0.000 0.865 117 T HN 0.218 nan 8.240 nan 0.000 0.426 118 S N 1.631 117.273 115.700 -0.096 0.000 2.359 118 S HA -0.091 4.379 4.470 -0.000 0.000 0.222 118 S C 2.003 176.516 174.600 -0.144 0.000 1.038 118 S CA 0.927 58.956 58.200 -0.285 0.000 1.051 118 S CB -0.683 62.022 63.200 -0.825 0.000 0.944 118 S HN 0.132 nan 8.310 nan 0.000 0.433 119 L N 1.768 122.932 121.223 -0.098 0.000 2.013 119 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 119 L C 2.658 179.589 176.870 0.103 0.000 1.073 119 L CA 1.910 56.785 54.840 0.058 0.000 0.753 119 L CB -1.413 40.674 42.059 0.045 0.000 0.890 119 L HN 0.349 nan 8.230 nan 0.000 0.432 120 A N -0.751 122.101 122.820 0.054 0.000 1.940 120 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 120 A C 2.118 179.747 177.584 0.075 0.000 1.176 120 A CA 1.938 54.009 52.037 0.057 0.000 0.631 120 A CB -0.614 18.399 19.000 0.022 0.000 0.814 120 A HN 0.551 nan 8.150 nan 0.000 0.446 121 N N 0.540 119.285 118.700 0.075 0.000 2.142 121 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 121 N C 1.068 176.660 175.510 0.136 0.000 1.023 121 N CA 1.530 54.635 53.050 0.092 0.000 0.852 121 N CB -0.455 38.094 38.487 0.104 0.000 0.998 121 N HN 0.467 nan 8.380 nan 0.000 0.424 122 D N 0.942 121.466 120.400 0.207 0.000 2.117 122 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 122 D C 1.918 178.395 176.300 0.295 0.000 0.982 122 D CA 0.481 54.618 54.000 0.228 0.000 0.828 122 D CB -0.244 40.759 40.800 0.339 0.000 0.967 122 D HN 0.240 nan 8.370 nan 0.000 0.464 123 M N 0.720 120.490 119.600 0.284 0.000 2.149 123 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 123 M C 1.991 178.414 176.300 0.204 0.000 1.064 123 M CA 1.613 57.073 55.300 0.267 0.000 1.102 123 M CB 0.106 32.800 32.600 0.156 0.000 1.369 123 M HN 0.009 nan 8.290 nan 0.000 0.408 124 A N 0.543 123.444 122.820 0.136 0.000 1.902 124 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 124 A C 1.960 179.589 177.584 0.074 0.000 1.181 124 A CA 1.681 53.770 52.037 0.087 0.000 0.623 124 A CB -0.934 18.101 19.000 0.059 0.000 0.818 124 A HN 0.616 nan 8.150 nan 0.000 0.443 125 I N -2.163 118.439 120.570 0.055 0.000 2.252 125 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 125 I C 2.403 178.501 176.117 -0.032 0.000 1.102 125 I CA 1.384 62.671 61.300 -0.021 0.000 1.385 125 I CB -0.494 37.447 38.000 -0.099 0.000 1.064 125 I HN 0.399 nan 8.210 nan 0.000 0.414 126 Y N 1.181 121.502 120.300 0.036 0.000 2.128 126 Y HA -0.215 4.334 4.550 -0.000 0.000 0.284 126 Y C 2.733 178.640 175.900 0.012 0.000 1.154 126 Y CA 1.646 59.761 58.100 0.026 0.000 1.149 126 Y CB -0.919 37.566 38.460 0.043 0.000 0.976 126 Y HN 0.146 nan 8.280 nan 0.000 0.505 127 G N -0.118 108.793 108.800 0.184 0.000 2.476 127 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 127 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 127 G C 1.238 176.169 174.900 0.051 0.000 1.164 127 G CA 1.574 46.732 45.100 0.097 0.000 0.768 127 G HN 0.315 nan 8.290 nan 0.000 0.560 128 D N 0.611 121.033 120.400 0.037 0.000 2.117 128 D HA -0.069 4.571 4.640 -0.000 0.000 0.197 128 D C 2.564 178.858 176.300 -0.011 0.000 0.987 128 D CA 0.577 54.581 54.000 0.007 0.000 0.829 128 D CB -0.223 40.580 40.800 0.005 0.000 0.961 128 D HN 0.406 nan 8.370 nan 0.000 0.460 129 I N 0.707 121.274 120.570 -0.004 0.000 2.315 129 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 129 I C 2.387 178.493 176.117 -0.017 0.000 1.117 129 I CA 0.621 61.909 61.300 -0.019 0.000 1.404 129 I CB -0.113 37.874 38.000 -0.022 0.000 1.071 129 I HN -0.057 nan 8.210 nan 0.000 0.419 130 I N 0.572 121.155 120.570 0.023 0.000 2.252 130 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 130 I C 2.421 178.521 176.117 -0.028 0.000 1.102 130 I CA 1.469 62.777 61.300 0.014 0.000 1.385 130 I CB -0.344 37.681 38.000 0.042 0.000 1.064 130 I HN 0.255 nan 8.210 nan 0.000 0.414 131 E N 0.938 121.118 120.200 -0.033 0.000 2.107 131 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 131 E C 2.370 178.903 176.600 -0.111 0.000 0.982 131 E CA 1.111 57.481 56.400 -0.051 0.000 0.809 131 E CB -0.113 29.569 29.700 -0.031 0.000 0.756 131 E HN 0.474 nan 8.360 nan 0.000 0.459 132 A N 0.970 123.696 122.820 -0.157 0.000 1.933 132 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 132 A C 2.343 179.583 177.584 -0.574 0.000 1.175 132 A CA 1.745 53.577 52.037 -0.342 0.000 0.628 132 A CB -0.725 18.106 19.000 -0.281 0.000 0.814 132 A HN 0.144 nan 8.150 nan 0.000 0.444 133 T N -0.654 113.723 114.554 -0.296 0.000 2.857 133 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 133 T C 2.050 176.694 174.700 -0.093 0.000 1.048 133 T CA 1.292 63.286 62.100 -0.176 0.000 1.139 133 T CB -0.191 68.638 68.868 -0.065 0.000 0.874 133 T HN 0.496 nan 8.240 nan 0.000 0.455 134 R N 0.910 121.362 120.500 -0.081 0.000 2.096 134 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 134 R C 2.479 178.769 176.300 -0.017 0.000 1.127 134 R CA 1.382 57.460 56.100 -0.036 0.000 0.968 134 R CB -0.138 30.143 30.300 -0.031 0.000 0.861 134 R HN 0.543 nan 8.270 nan 0.000 0.440 135 E N -0.619 119.553 120.200 -0.046 0.000 2.072 135 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 135 E C 1.827 178.501 176.600 0.123 0.000 0.985 135 E CA 1.002 57.413 56.400 0.018 0.000 0.801 135 E CB -0.110 29.593 29.700 0.005 0.000 0.750 135 E HN 0.602 nan 8.360 nan 0.000 0.452 136 H N -0.108 118.963 119.070 0.001 0.000 2.421 136 H HA -0.096 4.460 4.556 -0.000 0.000 0.298 136 H C 2.563 177.889 175.328 -0.003 0.000 1.087 136 H CA 1.317 57.364 56.048 -0.002 0.000 1.330 136 H CB 0.028 29.788 29.762 -0.003 0.000 1.388 136 H HN 0.256 nan 8.280 nan 0.000 0.526 137 T N -0.972 113.655 114.554 0.121 0.000 2.857 137 T HA -0.116 4.234 4.350 -0.000 0.000 0.266 137 T C 1.717 176.451 174.700 0.057 0.000 1.048 137 T CA 1.179 63.321 62.100 0.071 0.000 1.139 137 T CB -0.033 68.863 68.868 0.046 0.000 0.874 137 T HN 0.428 nan 8.240 nan 0.000 0.455 138 E N 0.913 121.147 120.200 0.055 0.000 2.047 138 E HA -0.009 4.340 4.350 -0.000 0.000 0.191 138 E C 2.130 178.750 176.600 0.033 0.000 0.987 138 E CA 1.047 57.472 56.400 0.042 0.000 0.799 138 E CB -0.343 29.380 29.700 0.038 0.000 0.752 138 E HN 0.324 nan 8.360 nan 0.000 0.449 139 L N 1.202 122.451 121.223 0.044 0.000 2.081 139 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 139 L C 2.142 179.006 176.870 -0.010 0.000 1.080 139 L CA 2.159 57.011 54.840 0.019 0.000 0.754 139 L CB -0.607 41.466 42.059 0.023 0.000 0.893 139 L HN 0.064 nan 8.230 nan 0.000 0.433 140 A N -1.225 121.593 122.820 -0.004 0.000 1.872 140 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 140 A C 2.176 179.719 177.584 -0.067 0.000 1.187 140 A CA 1.296 53.313 52.037 -0.034 0.000 0.614 140 A CB -0.549 18.445 19.000 -0.010 0.000 0.826 140 A HN 0.492 nan 8.150 nan 0.000 0.442 141 E N 0.499 120.686 120.200 -0.022 0.000 2.110 141 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 141 E C 1.766 178.330 176.600 -0.059 0.000 0.988 141 E CA 1.315 57.703 56.400 -0.021 0.000 0.804 141 E CB -0.506 29.241 29.700 0.079 0.000 0.745 141 E HN 0.757 nan 8.360 nan 0.000 0.458 142 N N 0.327 119.011 118.700 -0.027 0.000 2.142 142 N HA -0.083 4.657 4.740 -0.000 0.000 0.186 142 N C 1.776 177.255 175.510 -0.053 0.000 1.023 142 N CA 0.399 53.435 53.050 -0.023 0.000 0.852 142 N CB -0.065 38.419 38.487 -0.006 0.000 0.998 142 N HN 0.063 nan 8.380 nan 0.000 0.424 143 L N 0.404 121.584 121.223 -0.071 0.000 2.622 143 L HA 0.016 4.356 4.340 -0.000 0.000 0.233 143 L C 1.271 178.066 176.870 -0.124 0.000 1.156 143 L CA 0.166 54.958 54.840 -0.079 0.000 0.866 143 L CB -0.407 41.609 42.059 -0.071 0.000 0.980 143 L HN 0.358 nan 8.230 nan 0.000 0.448 144 G N -0.258 108.419 108.800 -0.205 0.000 2.184 144 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 144 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 144 G C 0.296 174.893 174.900 -0.504 0.000 0.975 144 G CA 0.406 45.296 45.100 -0.351 0.000 0.642 144 G HN 0.412 nan 8.290 nan 0.000 0.536 145 D N 0.518 120.718 120.400 -0.333 0.000 2.558 145 D HA 0.288 4.928 4.640 -0.000 0.000 0.221 145 D C 1.642 177.827 176.300 -0.192 0.000 1.143 145 D CA -0.538 53.336 54.000 -0.210 0.000 1.010 145 D CB -0.285 40.452 40.800 -0.105 0.000 1.068 145 D HN 0.445 nan 8.370 nan 0.000 0.511 146 H N 1.626 120.704 119.070 0.014 0.000 2.421 146 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 146 H C 1.801 177.158 175.328 0.049 0.000 1.087 146 H CA 1.278 57.342 56.048 0.026 0.000 1.330 146 H CB -0.042 29.724 29.762 0.006 0.000 1.388 146 H HN 0.482 nan 8.280 nan 0.000 0.526 147 A N 0.789 123.687 122.820 0.130 0.000 1.865 147 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 147 A C 2.651 180.302 177.584 0.111 0.000 1.191 147 A CA 2.346 54.449 52.037 0.110 0.000 0.623 147 A CB -1.030 18.008 19.000 0.062 0.000 0.826 147 A HN 0.394 nan 8.150 nan 0.000 0.444 148 T N 0.306 114.893 114.554 0.056 0.000 2.788 148 T HA -0.012 4.338 4.350 -0.000 0.000 0.268 148 T C 2.179 176.908 174.700 0.049 0.000 1.044 148 T CA 1.561 63.682 62.100 0.035 0.000 1.139 148 T CB -0.471 68.397 68.868 0.000 0.000 0.867 148 T HN 0.611 nan 8.240 nan 0.000 0.454 149 A N 1.282 124.142 122.820 0.066 0.000 1.858 149 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 149 A C 2.020 179.661 177.584 0.096 0.000 1.190 149 A CA 2.293 54.377 52.037 0.078 0.000 0.617 149 A CB -1.114 17.946 19.000 0.100 0.000 0.827 149 A HN 0.638 nan 8.150 nan 0.000 0.443 150 H N -0.366 118.731 119.070 0.045 0.000 2.319 150 H HA -0.199 4.357 4.556 -0.000 0.000 0.297 150 H C 2.023 177.362 175.328 0.018 0.000 1.097 150 H CA 2.478 58.546 56.048 0.032 0.000 1.285 150 H CB -0.322 29.460 29.762 0.033 0.000 1.368 150 H HN 0.480 nan 8.280 nan 0.000 0.495 151 M N -0.185 119.397 119.600 -0.029 0.000 2.082 151 M HA -0.201 4.279 4.480 -0.000 0.000 0.258 151 M C 1.998 178.237 176.300 -0.102 0.000 1.071 151 M CA 2.116 57.363 55.300 -0.088 0.000 1.103 151 M CB -0.297 32.300 32.600 -0.004 0.000 1.307 151 M HN 0.419 nan 8.290 nan 0.000 0.409 152 L N 0.008 121.206 121.223 -0.042 0.000 2.021 152 L HA -0.278 4.061 4.340 -0.000 0.000 0.215 152 L C 2.768 179.606 176.870 -0.053 0.000 1.074 152 L CA 1.780 56.605 54.840 -0.026 0.000 0.760 152 L CB -0.813 41.257 42.059 0.019 0.000 0.889 152 L HN 0.398 nan 8.230 nan 0.000 0.433 153 R N -0.381 120.075 120.500 -0.075 0.000 2.073 153 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 153 R C 2.211 178.439 176.300 -0.121 0.000 1.134 153 R CA 1.214 57.264 56.100 -0.083 0.000 0.952 153 R CB -0.403 29.852 30.300 -0.074 0.000 0.850 153 R HN 0.415 nan 8.270 nan 0.000 0.433 154 E N -0.011 120.064 120.200 -0.209 0.000 2.097 154 E HA -0.165 4.185 4.350 -0.000 0.000 0.196 154 E C 2.082 178.617 176.600 -0.108 0.000 1.000 154 E CA 1.653 57.939 56.400 -0.191 0.000 0.804 154 E CB -0.281 29.259 29.700 -0.268 0.000 0.740 154 E HN 0.522 nan 8.360 nan 0.000 0.454 155 G N 1.202 109.948 108.800 -0.090 0.000 2.408 155 G HA2 -0.180 3.779 3.960 -0.000 0.000 0.215 155 G HA3 -0.180 3.779 3.960 -0.000 0.000 0.215 155 G C 1.622 176.499 174.900 -0.038 0.000 1.156 155 G CA 0.452 45.518 45.100 -0.057 0.000 0.793 155 G HN 0.193 nan 8.290 nan 0.000 0.535 156 L N 0.849 122.048 121.223 -0.040 0.000 2.042 156 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 156 L C 2.421 179.271 176.870 -0.034 0.000 1.076 156 L CA 1.334 56.157 54.840 -0.027 0.000 0.749 156 L CB -0.407 41.634 42.059 -0.030 0.000 0.893 156 L HN 0.101 nan 8.230 nan 0.000 0.432 157 I N -0.208 120.333 120.570 -0.049 0.000 2.208 157 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 157 I C 2.442 178.526 176.117 -0.056 0.000 1.097 157 I CA 1.415 62.680 61.300 -0.057 0.000 1.363 157 I CB -0.778 37.187 38.000 -0.060 0.000 1.051 157 I HN 0.426 nan 8.210 nan 0.000 0.413 158 E N 0.009 120.185 120.200 -0.040 0.000 2.046 158 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 158 E C 2.195 178.786 176.600 -0.014 0.000 0.982 158 E CA 0.756 57.141 56.400 -0.026 0.000 0.800 158 E CB -0.435 29.255 29.700 -0.016 0.000 0.756 158 E HN 0.268 nan 8.360 nan 0.000 0.449 159 L N 1.697 122.931 121.223 0.017 0.000 2.042 159 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 159 L C 2.155 179.010 176.870 -0.025 0.000 1.076 159 L CA 1.654 56.546 54.840 0.088 0.000 0.749 159 L CB -0.638 41.502 42.059 0.135 0.000 0.893 159 L HN 0.145 nan 8.230 nan 0.000 0.432 160 E N -1.138 119.032 120.200 -0.051 0.000 2.150 160 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 160 E C 1.674 178.169 176.600 -0.174 0.000 0.985 160 E CA 1.099 57.439 56.400 -0.100 0.000 0.814 160 E CB -0.010 29.638 29.700 -0.087 0.000 0.752 160 E HN 0.449 nan 8.360 nan 0.000 0.466 161 D N 0.721 121.010 120.400 -0.184 0.000 2.149 161 D HA -0.138 4.501 4.640 -0.000 0.000 0.201 161 D C 1.390 177.481 176.300 -0.349 0.000 0.972 161 D CA 0.922 54.747 54.000 -0.292 0.000 0.835 161 D CB 0.025 40.703 40.800 -0.204 0.000 0.966 161 D HN 0.015 nan 8.370 nan 0.000 0.476 162 D N -0.343 119.946 120.400 -0.185 0.000 2.183 162 D HA -0.026 4.614 4.640 -0.000 0.000 0.203 162 D C 1.887 178.005 176.300 -0.302 0.000 0.969 162 D CA 1.052 55.007 54.000 -0.074 0.000 0.842 162 D CB -0.204 40.524 40.800 -0.121 0.000 0.957 162 D HN 0.269 nan 8.370 nan 0.000 0.484 163 A N 0.578 123.034 122.820 -0.606 0.000 1.898 163 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 163 A C 2.070 179.533 177.584 -0.202 0.000 1.181 163 A CA 1.384 53.101 52.037 -0.534 0.000 0.620 163 A CB -0.879 17.904 19.000 -0.362 0.000 0.819 163 A HN 0.348 nan 8.150 nan 0.000 0.442 164 H N -1.209 117.674 119.070 -0.312 0.000 2.456 164 H HA -0.164 4.392 4.556 -0.000 0.000 0.296 164 H C 1.821 176.934 175.328 -0.358 0.000 1.079 164 H CA 1.798 57.639 56.048 -0.345 0.000 1.322 164 H CB -0.158 29.353 29.762 -0.418 0.000 1.388 164 H HN 0.567 nan 8.280 nan 0.000 0.538 165 H N 0.603 119.542 119.070 -0.218 0.000 2.357 165 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 165 H C 2.752 177.877 175.328 -0.338 0.000 1.082 165 H CA 1.166 56.998 56.048 -0.360 0.000 1.342 165 H CB -0.145 29.478 29.762 -0.231 0.000 1.389 165 H HN 0.392 nan 8.280 nan 0.000 0.511 166 I N 0.682 121.279 120.570 0.045 0.000 2.264 166 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 166 I C 2.528 178.685 176.117 0.068 0.000 1.111 166 I CA 1.320 62.715 61.300 0.160 0.000 1.382 166 I CB -0.222 37.908 38.000 0.215 0.000 1.060 166 I HN 0.296 nan 8.210 nan 0.000 0.418 167 E N 0.478 120.642 120.200 -0.060 0.000 2.150 167 E HA -0.240 4.110 4.350 -0.000 0.000 0.193 167 E C 2.030 178.616 176.600 -0.025 0.000 0.985 167 E CA 1.196 57.558 56.400 -0.064 0.000 0.814 167 E CB -0.036 29.581 29.700 -0.138 0.000 0.752 167 E HN 0.618 nan 8.360 nan 0.000 0.466 168 H N -1.835 117.066 119.070 -0.281 0.000 2.470 168 H HA -0.068 4.487 4.556 -0.000 0.000 0.289 168 H C 1.378 176.582 175.328 -0.207 0.000 1.033 168 H CA 0.655 56.526 56.048 -0.295 0.000 1.331 168 H CB 0.309 29.819 29.762 -0.419 0.000 1.414 168 H HN 0.234 nan 8.280 nan 0.000 0.545 169 Y N 0.605 120.878 120.300 -0.044 0.000 2.293 169 Y HA -0.129 4.421 4.550 -0.000 0.000 0.291 169 Y C 2.186 178.059 175.900 -0.045 0.000 1.137 169 Y CA 0.851 58.904 58.100 -0.079 0.000 1.202 169 Y CB -0.083 38.303 38.460 -0.123 0.000 0.990 169 Y HN 0.141 nan 8.280 nan 0.000 0.537 170 L N -0.790 120.513 121.223 0.133 0.000 2.418 170 L HA -0.017 4.322 4.340 -0.000 0.000 0.218 170 L C 0.957 177.850 176.870 0.038 0.000 1.125 170 L CA 0.091 54.975 54.840 0.074 0.000 0.835 170 L CB -0.317 41.779 42.059 0.062 0.000 0.953 170 L HN -0.001 nan 8.230 nan 0.000 0.454 171 E N 1.814 122.026 120.200 0.020 0.000 2.458 171 E HA -0.095 4.255 4.350 -0.000 0.000 0.264 171 E C -0.076 176.517 176.600 -0.012 0.000 1.097 171 E CA 0.264 56.658 56.400 -0.009 0.000 0.973 171 E CB 0.381 30.047 29.700 -0.057 0.000 0.963 171 E HN 0.204 nan 8.360 nan 0.000 0.451 172 D N 1.774 122.164 120.400 -0.017 0.000 2.631 172 D HA 0.159 4.799 4.640 -0.000 0.000 0.227 172 D C -0.437 175.849 176.300 -0.024 0.000 1.146 172 D CA -0.227 53.764 54.000 -0.014 0.000 1.009 172 D CB 0.183 40.977 40.800 -0.009 0.000 1.057 172 D HN 0.072 nan 8.370 nan 0.000 0.509 173 D N -0.083 120.300 120.400 -0.029 0.000 2.599 173 D HA 0.589 5.229 4.640 -0.000 0.000 0.252 173 D C -1.437 174.848 176.300 -0.025 0.000 1.232 173 D CA -0.257 53.723 54.000 -0.034 0.000 0.819 173 D CB 2.426 43.191 40.800 -0.058 0.000 1.401 173 D HN 0.198 nan 8.370 nan 0.000 0.429 174 T N 0.262 114.803 114.554 -0.023 0.000 2.774 174 T HA 0.232 4.582 4.350 -0.000 0.000 0.325 174 T C -0.142 174.550 174.700 -0.013 0.000 1.753 174 T CA -0.485 61.607 62.100 -0.013 0.000 1.024 174 T CB 0.209 69.076 68.868 -0.002 0.000 1.628 174 T HN 0.249 nan 8.240 nan 0.000 0.497 175 L N 1.692 122.910 121.223 -0.008 0.000 2.416 175 L HA 0.329 4.669 4.340 -0.000 0.000 0.216 175 L C 0.848 177.716 176.870 -0.003 0.000 1.098 175 L CA 0.095 54.931 54.840 -0.007 0.000 0.840 175 L CB 0.300 42.356 42.059 -0.006 0.000 0.981 175 L HN 0.447 nan 8.230 nan 0.000 0.462 176 V N 1.091 121.005 119.914 0.000 0.000 2.599 176 V HA 0.012 4.132 4.120 -0.000 0.000 0.300 176 V C 0.626 176.720 176.094 0.000 0.000 1.034 176 V CA 0.241 62.543 62.300 0.002 0.000 1.115 176 V CB 0.578 32.404 31.823 0.006 0.000 0.934 176 V HN 0.398 nan 8.190 nan 0.000 0.485 177 T N 1.485 116.039 114.554 0.000 0.000 2.912 177 T HA 0.381 4.731 4.350 -0.000 0.000 0.288 177 T C 0.481 175.181 174.700 0.000 0.000 1.030 177 T CA -0.656 61.443 62.100 -0.001 0.000 1.020 177 T CB 1.860 70.727 68.868 -0.001 0.000 1.056 177 T HN 0.403 nan 8.240 nan 0.000 0.480 178 Q N 1.968 121.768 119.800 -0.000 0.000 2.197 178 Q HA 0.003 4.342 4.340 -0.000 0.000 0.207 178 Q C 2.100 178.100 176.000 0.001 0.000 0.984 178 Q CA 2.568 58.371 55.803 0.001 0.000 0.869 178 Q CB -1.147 27.591 28.738 -0.000 0.000 0.906 178 Q HN 0.995 nan 8.270 nan 0.000 0.426 179 G N -0.014 108.786 108.800 0.000 0.000 2.511 179 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.216 179 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.216 179 G C 1.484 176.385 174.900 0.001 0.000 1.218 179 G CA 1.424 46.524 45.100 0.001 0.000 0.788 179 G HN 0.572 nan 8.290 nan 0.000 0.560 180 A N 0.080 122.901 122.820 0.002 0.000 2.032 180 A HA 0.067 4.387 4.320 -0.000 0.000 0.221 180 A C 1.525 179.111 177.584 0.003 0.000 1.165 180 A CA 0.683 52.721 52.037 0.003 0.000 0.645 180 A CB -0.374 18.628 19.000 0.003 0.000 0.807 180 A HN 0.290 nan 8.150 nan 0.000 0.453 181 L N 0.000 121.225 121.223 0.003 0.000 2.949 181 L HA 0.000 4.340 4.340 -0.000 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