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 1g65_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX GTILGIAGED FAVLAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDGKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNKYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.053 176.000 0.088 0.000 1.003 -9 Q CA 0.000 55.839 55.803 0.060 0.000 1.022 -9 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 -8 F N 2.981 122.931 119.950 0.000 0.000 2.495 -8 F HA 0.333 4.860 4.527 -0.000 0.000 0.365 -8 F C -0.419 175.385 175.800 0.006 0.000 1.090 -8 F CA 0.145 58.148 58.000 0.006 0.000 1.235 -8 F CB 0.554 39.560 39.000 0.010 0.000 1.119 -8 F HN 0.494 nan 8.300 nan 0.000 0.562 -7 N N 8.424 126.661 118.700 -0.771 0.000 2.511 -7 N HA 0.257 4.997 4.740 -0.000 0.000 0.249 -7 N C -1.956 172.941 175.510 -1.021 0.000 0.971 -7 N CA -1.772 50.907 53.050 -0.620 0.000 0.938 -7 N CB 1.675 39.968 38.487 -0.322 0.000 1.131 -7 N HN 0.408 nan 8.380 nan 0.000 0.505 -6 P HA -0.076 nan 4.420 nan 0.000 0.228 -6 P C -0.601 176.427 177.300 -0.454 0.000 1.151 -6 P CA 0.957 63.718 63.100 -0.565 0.000 0.770 -6 P CB 0.117 31.720 31.700 -0.162 0.000 0.786 -5 Y N -0.276 119.722 120.300 -0.504 0.000 2.602 -5 Y HA 0.702 5.252 4.550 -0.000 0.000 0.330 -5 Y C 1.222 176.553 175.900 -0.948 0.000 1.114 -5 Y CA -0.449 57.106 58.100 -0.907 0.000 1.182 -5 Y CB 1.487 39.504 38.460 -0.739 0.000 1.305 -5 Y HN -0.140 nan 8.280 nan 0.000 0.502 -4 G N -0.360 107.785 108.800 -1.093 0.000 2.645 -4 G HA2 0.441 4.401 3.960 -0.000 0.000 0.292 -4 G HA3 0.441 4.401 3.960 -0.000 0.000 0.292 -4 G C -2.339 172.406 174.900 -0.257 0.000 1.415 -4 G CA -0.638 44.165 45.100 -0.494 0.000 0.785 -4 G HN 0.414 nan 8.290 nan 0.000 0.483 -3 D N -1.186 119.193 120.400 -0.035 0.000 2.863 -3 D HA 0.363 5.003 4.640 -0.000 0.000 0.245 -3 D C -0.380 175.985 176.300 0.108 0.000 1.211 -3 D CA -0.615 53.426 54.000 0.068 0.000 0.888 -3 D CB 1.772 42.581 40.800 0.015 0.000 1.483 -3 D HN 0.231 nan 8.370 nan 0.000 0.533 -2 N N 1.646 120.440 118.700 0.157 0.000 2.234 -2 N HA 0.428 5.168 4.740 -0.000 0.000 0.227 -2 N C 0.586 176.145 175.510 0.082 0.000 1.151 -2 N CA 0.009 53.131 53.050 0.120 0.000 0.865 -2 N CB 1.177 39.750 38.487 0.142 0.000 1.066 -2 N HN 0.644 nan 8.380 nan 0.000 0.515 2 T N 0.248 114.824 114.554 0.036 0.000 2.932 2 T HA 0.666 5.016 4.350 -0.000 0.000 0.318 2 T C -0.448 174.333 174.700 0.136 0.000 1.265 2 T CA -0.364 61.738 62.100 0.003 0.000 1.036 2 T CB 1.483 70.288 68.868 -0.104 0.000 1.209 2 T HN 1.210 nan 8.240 nan 0.000 0.484 3 I N 0.382 120.990 120.570 0.065 0.000 2.934 3 I HA 0.962 5.132 4.170 -0.000 0.000 0.306 3 I C -1.941 174.232 176.117 0.094 0.000 1.110 3 I CA -1.503 59.886 61.300 0.149 0.000 1.019 3 I CB 2.260 40.284 38.000 0.039 0.000 1.227 3 I HN 0.591 nan 8.210 nan 0.000 0.434 4 L N 3.184 124.519 121.223 0.187 0.000 2.472 4 L HA 0.964 5.304 4.340 -0.000 0.000 0.260 4 L C -0.904 176.041 176.870 0.124 0.000 0.963 4 L CA 0.119 55.032 54.840 0.121 0.000 0.829 4 L CB 2.145 44.304 42.059 0.167 0.000 1.348 4 L HN 0.919 nan 8.230 nan 0.000 0.408 5 G N 4.652 113.498 108.800 0.076 0.000 2.617 5 G HA2 0.737 4.697 3.960 -0.000 0.000 0.306 5 G HA3 0.737 4.697 3.960 -0.000 0.000 0.306 5 G C -1.577 173.354 174.900 0.051 0.000 1.360 5 G CA -0.472 44.672 45.100 0.073 0.000 0.983 5 G HN 0.638 nan 8.290 nan 0.000 0.496 6 I N 1.162 121.760 120.570 0.046 0.000 2.569 6 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 6 I C 0.127 176.192 176.117 -0.087 0.000 1.088 6 I CA -0.997 60.306 61.300 0.004 0.000 1.047 6 I CB 2.442 40.464 38.000 0.036 0.000 1.237 6 I HN 0.594 nan 8.210 nan 0.000 0.421 7 A N 4.481 127.209 122.820 -0.152 0.000 2.276 7 A HA 0.824 5.144 4.320 -0.000 0.000 0.316 7 A C 0.169 177.352 177.584 -0.669 0.000 1.229 7 A CA -0.292 51.560 52.037 -0.308 0.000 0.851 7 A CB 0.805 19.725 19.000 -0.134 0.000 1.165 7 A HN 0.840 nan 8.150 nan 0.000 0.513 8 G N 0.150 108.165 108.800 -1.310 0.000 2.642 8 G HA2 0.425 4.385 3.960 -0.000 0.000 0.291 8 G HA3 0.425 4.385 3.960 -0.000 0.000 0.291 8 G C 0.610 174.856 174.900 -1.089 0.000 1.345 8 G CA 0.195 44.202 45.100 -1.822 0.000 1.043 8 G HN 0.800 nan 8.290 nan 0.000 0.528 9 E N -0.756 119.032 120.200 -0.688 0.000 2.051 9 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 9 E C 0.621 177.176 176.600 -0.075 0.000 0.991 9 E CA 1.634 57.930 56.400 -0.174 0.000 0.799 9 E CB 0.120 29.834 29.700 0.023 0.000 0.748 9 E HN 0.514 nan 8.360 nan 0.000 0.449 10 D N -1.003 119.409 120.400 0.020 0.000 2.720 10 D HA 0.119 4.759 4.640 -0.000 0.000 0.285 10 D C -0.249 176.172 176.300 0.202 0.000 1.359 10 D CA -0.446 53.611 54.000 0.096 0.000 0.818 10 D CB -0.460 40.411 40.800 0.119 0.000 1.108 10 D HN 0.209 nan 8.370 nan 0.000 0.474 11 F N -1.584 118.338 119.950 -0.045 0.000 2.926 11 F HA 0.809 5.336 4.527 -0.000 0.000 0.321 11 F C -2.319 173.456 175.800 -0.042 0.000 1.168 11 F CA -1.254 56.726 58.000 -0.033 0.000 0.890 11 F CB 1.036 40.012 39.000 -0.039 0.000 1.357 11 F HN 0.065 nan 8.300 nan 0.000 0.468 12 A N 0.837 123.671 122.820 0.023 0.000 2.594 12 A HA 0.735 5.055 4.320 -0.000 0.000 0.296 12 A C -1.649 176.027 177.584 0.155 0.000 1.056 12 A CA -0.220 51.768 52.037 -0.081 0.000 0.693 12 A CB 1.105 20.068 19.000 -0.062 0.000 1.278 12 A HN 2.326 nan 8.150 nan 0.000 0.408 13 V N -0.542 119.454 119.914 0.137 0.000 3.001 13 V HA 0.925 5.045 4.120 -0.000 0.000 0.314 13 V C -0.923 175.234 176.094 0.105 0.000 1.099 13 V CA -0.886 61.505 62.300 0.151 0.000 0.989 13 V CB 1.960 33.895 31.823 0.186 0.000 1.040 13 V HN 1.171 nan 8.190 nan 0.000 0.434 14 L N 3.056 124.333 121.223 0.091 0.000 2.504 14 L HA 0.845 5.185 4.340 -0.000 0.000 0.265 14 L C -0.123 176.783 176.870 0.060 0.000 0.975 14 L CA -0.362 54.524 54.840 0.077 0.000 0.864 14 L CB 1.257 43.353 42.059 0.063 0.000 1.212 14 L HN 1.158 nan 8.230 nan 0.000 0.416 15 A N 2.977 125.849 122.820 0.088 0.000 2.311 15 A HA 0.984 5.304 4.320 -0.000 0.000 0.334 15 A C -0.226 177.393 177.584 0.058 0.000 1.139 15 A CA -0.153 51.901 52.037 0.027 0.000 0.830 15 A CB 1.790 20.814 19.000 0.040 0.000 1.234 15 A HN 0.746 nan 8.150 nan 0.000 0.483 16 G N 0.554 109.289 108.800 -0.109 0.000 2.720 16 G HA2 0.529 4.489 3.960 -0.000 0.000 0.295 16 G HA3 0.529 4.489 3.960 -0.000 0.000 0.295 16 G C -1.326 173.470 174.900 -0.172 0.000 1.437 16 G CA -0.354 44.751 45.100 0.009 0.000 0.886 16 G HN 0.894 nan 8.290 nan 0.000 0.509 17 D N -0.809 119.626 120.400 0.058 0.000 2.383 17 D HA 0.337 4.977 4.640 -0.000 0.000 0.248 17 D C 0.397 176.703 176.300 0.010 0.000 1.170 17 D CA -0.197 53.813 54.000 0.017 0.000 0.977 17 D CB 1.579 42.513 40.800 0.222 0.000 1.120 17 D HN 0.150 nan 8.370 nan 0.000 0.481 18 T N -1.078 113.506 114.554 0.050 0.000 3.054 18 T HA 0.064 4.414 4.350 -0.000 0.000 0.255 18 T C 0.932 175.663 174.700 0.052 0.000 1.035 18 T CA -0.338 61.791 62.100 0.049 0.000 0.941 18 T CB 0.062 69.066 68.868 0.225 0.000 1.026 18 T HN 0.311 nan 8.240 nan 0.000 0.533 19 R N 2.625 123.169 120.500 0.073 0.000 2.490 19 R HA 0.261 4.601 4.340 -0.000 0.000 0.278 19 R C -0.567 175.762 176.300 0.049 0.000 1.069 19 R CA -0.217 55.926 56.100 0.073 0.000 1.080 19 R CB 0.400 30.752 30.300 0.087 0.000 1.030 19 R HN 0.080 nan 8.270 nan 0.000 0.491 20 N N 4.197 122.927 118.700 0.050 0.000 2.430 20 N HA 0.257 4.997 4.740 -0.000 0.000 0.290 20 N C -1.260 174.283 175.510 0.055 0.000 1.063 20 N CA -0.504 52.574 53.050 0.045 0.000 0.883 20 N CB 1.205 39.712 38.487 0.033 0.000 1.465 20 N HN 0.580 nan 8.380 nan 0.000 0.493 21 I N -0.365 120.238 120.570 0.055 0.000 3.294 21 I HA 0.724 4.893 4.170 -0.000 0.000 0.311 21 I C -0.510 175.633 176.117 0.044 0.000 1.111 21 I CA -0.544 60.786 61.300 0.049 0.000 0.976 21 I CB 2.116 40.140 38.000 0.041 0.000 1.260 21 I HN 0.246 nan 8.210 nan 0.000 0.474 22 T N 1.879 116.448 114.554 0.025 0.000 3.548 22 T HA 0.333 4.683 4.350 -0.000 0.000 0.329 22 T C -0.788 173.893 174.700 -0.031 0.000 0.960 22 T CA -0.155 61.953 62.100 0.014 0.000 1.041 22 T CB 0.440 69.333 68.868 0.043 0.000 1.065 22 T HN 0.916 nan 8.240 nan 0.000 0.459 23 D N 1.461 121.796 120.400 -0.108 0.000 4.230 23 D HA -0.229 4.411 4.640 -0.000 0.000 0.138 23 D C 0.572 176.614 176.300 -0.429 0.000 0.772 23 D CA 1.894 55.744 54.000 -0.250 0.000 1.136 23 D CB -0.765 39.989 40.800 -0.077 0.000 0.547 23 D HN 0.704 nan 8.370 nan 0.000 0.537 24 Y N 0.540 120.863 120.300 0.039 0.000 2.444 24 Y HA 0.329 4.879 4.550 -0.000 0.000 0.249 24 Y C 0.943 176.869 175.900 0.043 0.000 1.134 24 Y CA 0.233 58.357 58.100 0.039 0.000 1.261 24 Y CB 0.843 39.320 38.460 0.030 0.000 1.143 24 Y HN -0.095 nan 8.280 nan 0.000 0.523 25 S N 0.802 116.576 115.700 0.123 0.000 2.585 25 S HA 0.423 4.893 4.470 -0.000 0.000 0.277 25 S C -0.241 174.405 174.600 0.077 0.000 1.241 25 S CA -0.589 57.672 58.200 0.100 0.000 1.041 25 S CB 1.097 64.348 63.200 0.085 0.000 0.987 25 S HN 0.065 nan 8.310 nan 0.000 0.512 26 I N 3.180 123.796 120.570 0.077 0.000 2.325 26 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 26 I C 0.740 176.895 176.117 0.065 0.000 1.019 26 I CA -0.439 60.903 61.300 0.071 0.000 1.302 26 I CB 0.938 38.983 38.000 0.075 0.000 1.401 26 I HN 0.597 nan 8.210 nan 0.000 0.485 27 N N 3.020 121.756 118.700 0.061 0.000 2.251 27 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 27 N C 0.380 175.924 175.510 0.056 0.000 1.019 27 N CA 0.663 53.747 53.050 0.056 0.000 0.862 27 N CB 0.315 38.834 38.487 0.055 0.000 0.992 27 N HN 0.565 nan 8.380 nan 0.000 0.429 28 S N -1.013 114.723 115.700 0.059 0.000 2.537 28 S HA 0.395 4.865 4.470 -0.000 0.000 0.270 28 S C -0.036 174.614 174.600 0.084 0.000 1.142 28 S CA -0.715 57.525 58.200 0.067 0.000 0.870 28 S CB 1.380 64.611 63.200 0.051 0.000 1.112 28 S HN 0.045 nan 8.310 nan 0.000 0.466 29 R N 1.361 121.928 120.500 0.113 0.000 2.280 29 R HA 0.141 4.481 4.340 -0.000 0.000 0.195 29 R C -0.717 175.719 176.300 0.227 0.000 0.935 29 R CA 0.409 56.597 56.100 0.145 0.000 1.033 29 R CB 0.240 30.621 30.300 0.135 0.000 0.964 29 R HN 0.605 nan 8.270 nan 0.000 0.489 30 Y N 0.941 121.264 120.300 0.038 0.000 2.475 30 Y HA 0.252 4.802 4.550 -0.000 0.000 0.343 30 Y C -1.515 174.384 175.900 -0.001 0.000 1.068 30 Y CA -1.360 56.749 58.100 0.016 0.000 1.307 30 Y CB 1.008 39.449 38.460 -0.032 0.000 1.097 30 Y HN -0.162 nan 8.280 nan 0.000 0.530 31 E N 6.966 126.957 120.200 -0.348 0.000 2.502 31 E HA 0.482 4.832 4.350 -0.000 0.000 0.261 31 E C -3.028 173.349 176.600 -0.371 0.000 0.974 31 E CA -2.224 53.995 56.400 -0.302 0.000 0.795 31 E CB 1.332 30.971 29.700 -0.102 0.000 1.385 31 E HN 0.280 nan 8.360 nan 0.000 0.400 32 P HA 0.098 nan 4.420 nan 0.000 0.267 32 P C -0.533 176.457 177.300 -0.516 0.000 1.200 32 P CA 0.177 62.964 63.100 -0.522 0.000 0.772 32 P CB 0.554 31.933 31.700 -0.535 0.000 0.855 33 K N -0.294 119.744 120.400 -0.604 0.000 2.586 33 K HA 0.330 4.650 4.320 -0.000 0.000 0.198 33 K C -0.824 175.397 176.600 -0.633 0.000 1.170 33 K CA -0.272 55.695 56.287 -0.533 0.000 1.069 33 K CB 0.416 32.825 32.500 -0.152 0.000 0.944 33 K HN 0.069 nan 8.250 nan 0.000 0.572 34 V N 2.470 121.893 119.914 -0.818 0.000 2.444 34 V HA 0.524 4.644 4.120 -0.000 0.000 0.294 34 V C -1.302 174.451 176.094 -0.568 0.000 1.022 34 V CA -0.586 61.451 62.300 -0.437 0.000 0.850 34 V CB 0.724 32.423 31.823 -0.206 0.000 0.992 34 V HN 0.181 nan 8.190 nan 0.000 0.426 35 F N 1.775 121.720 119.950 -0.009 0.000 2.579 35 F HA 0.546 5.073 4.527 -0.000 0.000 0.324 35 F C 0.083 175.893 175.800 0.017 0.000 1.058 35 F CA -1.013 56.986 58.000 -0.003 0.000 0.944 35 F CB 1.339 40.333 39.000 -0.011 0.000 1.245 35 F HN 0.354 nan 8.300 nan 0.000 0.477 36 D N 0.232 120.770 120.400 0.230 0.000 2.280 36 D HA 0.239 4.879 4.640 -0.000 0.000 0.243 36 D C -0.188 176.186 176.300 0.123 0.000 1.129 36 D CA -0.224 53.859 54.000 0.138 0.000 0.848 36 D CB 1.230 42.088 40.800 0.097 0.000 1.107 36 D HN 0.566 nan 8.370 nan 0.000 0.471 37 C N 3.391 122.762 119.300 0.118 0.000 2.780 37 C HA 0.642 5.102 4.460 -0.000 0.000 0.287 37 C C 1.021 176.018 174.990 0.012 0.000 1.288 37 C CA 0.198 59.264 59.018 0.080 0.000 1.713 37 C CB -1.222 26.641 27.740 0.205 0.000 1.955 37 C HN 0.876 nan 8.230 nan 0.000 0.613 38 G N 1.143 109.963 108.800 0.033 0.000 2.730 38 G HA2 0.062 4.022 3.960 -0.000 0.000 0.686 38 G HA3 0.062 4.022 3.960 -0.000 0.000 0.686 38 G C -0.323 174.601 174.900 0.040 0.000 1.343 38 G CA -0.072 45.043 45.100 0.025 0.000 0.826 38 G HN 0.237 nan 8.290 nan 0.000 0.582 39 D N -0.271 120.168 120.400 0.066 0.000 2.945 39 D HA -0.200 4.440 4.640 -0.000 0.000 0.225 39 D C 0.779 177.118 176.300 0.064 0.000 1.158 39 D CA 2.048 56.093 54.000 0.075 0.000 0.805 39 D CB -1.375 39.469 40.800 0.073 0.000 1.098 39 D HN 1.373 nan 8.370 nan 0.000 0.426 40 N N -0.997 117.741 118.700 0.063 0.000 2.756 40 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 40 N C -0.956 174.600 175.510 0.075 0.000 1.062 40 N CA 0.768 53.857 53.050 0.066 0.000 0.696 40 N CB -0.805 37.719 38.487 0.062 0.000 0.946 40 N HN 0.423 nan 8.380 nan 0.000 0.548 41 I N 0.909 121.531 120.570 0.087 0.000 2.548 41 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 41 I C 0.062 176.249 176.117 0.118 0.000 1.103 41 I CA -0.987 60.377 61.300 0.106 0.000 1.049 41 I CB 1.881 39.966 38.000 0.142 0.000 1.232 41 I HN -0.140 nan 8.210 nan 0.000 0.429 42 V N 4.052 124.027 119.914 0.101 0.000 2.581 42 V HA 0.760 4.880 4.120 -0.000 0.000 0.303 42 V C -0.382 175.761 176.094 0.081 0.000 1.041 42 V CA -0.604 61.756 62.300 0.101 0.000 0.907 42 V CB 1.878 33.751 31.823 0.083 0.000 0.994 42 V HN 0.870 nan 8.190 nan 0.000 0.442 43 M N 3.308 122.963 119.600 0.092 0.000 2.531 43 M HA 0.785 5.265 4.480 -0.000 0.000 0.286 43 M C -1.296 175.055 176.300 0.084 0.000 1.232 43 M CA -0.210 55.114 55.300 0.040 0.000 0.877 43 M CB 2.399 34.969 32.600 -0.051 0.000 1.726 43 M HN 0.952 nan 8.290 nan 0.000 0.463 44 S N 1.965 117.690 115.700 0.041 0.000 2.543 44 S HA 0.873 5.343 4.470 -0.000 0.000 0.271 44 S C -1.775 172.841 174.600 0.027 0.000 1.148 44 S CA -0.316 57.914 58.200 0.050 0.000 0.914 44 S CB 1.907 65.112 63.200 0.007 0.000 1.096 44 S HN 0.948 nan 8.310 nan 0.000 0.471 45 A N 4.382 127.223 122.820 0.035 0.000 2.483 45 A HA 0.514 4.834 4.320 -0.000 0.000 0.308 45 A C -0.424 177.190 177.584 0.049 0.000 1.291 45 A CA -0.708 51.339 52.037 0.017 0.000 0.774 45 A CB 0.226 19.194 19.000 -0.054 0.000 1.134 45 A HN 0.779 nan 8.150 nan 0.000 0.471 46 N N 2.134 120.871 118.700 0.061 0.000 2.438 46 N HA 0.612 5.352 4.740 -0.000 0.000 0.282 46 N C 0.521 176.107 175.510 0.126 0.000 1.037 46 N CA 0.880 53.972 53.050 0.070 0.000 0.942 46 N CB 1.466 39.969 38.487 0.026 0.000 1.136 46 N HN 0.773 nan 8.380 nan 0.000 0.481 47 G N 2.923 111.819 108.800 0.160 0.000 2.060 47 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.060 47 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.060 47 G C -1.467 173.627 174.900 0.323 0.000 0.724 47 G CA -0.568 44.682 45.100 0.250 0.000 1.129 47 G HN 0.456 nan 8.290 nan 0.000 0.374 48 F N 3.883 123.961 119.950 0.212 0.000 2.404 48 F HA 0.709 5.236 4.527 -0.000 0.000 0.359 48 F C 1.471 177.345 175.800 0.123 0.000 1.134 48 F CA -0.746 57.359 58.000 0.176 0.000 1.160 48 F CB 0.825 39.978 39.000 0.256 0.000 1.186 48 F HN 0.680 nan 8.300 nan 0.000 0.526 49 A N 5.812 128.678 122.820 0.077 0.000 1.927 49 A HA -0.162 4.158 4.320 -0.000 0.000 0.220 49 A C 2.385 179.779 177.584 -0.317 0.000 1.185 49 A CA 2.176 54.161 52.037 -0.086 0.000 0.639 49 A CB -1.247 17.741 19.000 -0.021 0.000 0.820 49 A HN 0.947 nan 8.150 nan 0.000 0.451 50 A N -0.169 122.204 122.820 -0.744 0.000 1.892 50 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 50 A C 1.816 179.098 177.584 -0.502 0.000 1.188 50 A CA 2.197 53.814 52.037 -0.699 0.000 0.631 50 A CB -0.722 17.683 19.000 -0.992 0.000 0.822 50 A HN 0.486 nan 8.150 nan 0.000 0.447 51 D N -0.643 119.433 120.400 -0.539 0.000 2.117 51 D HA -0.026 4.614 4.640 -0.000 0.000 0.198 51 D C 2.137 178.319 176.300 -0.197 0.000 0.982 51 D CA 1.403 55.329 54.000 -0.123 0.000 0.828 51 D CB -0.766 40.187 40.800 0.254 0.000 0.967 51 D HN 0.412 nan 8.370 nan 0.000 0.464 52 G N 0.711 109.433 108.800 -0.129 0.000 2.440 52 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 52 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 52 G C 1.373 176.180 174.900 -0.155 0.000 1.154 52 G CA 0.988 46.023 45.100 -0.109 0.000 0.767 52 G HN 0.142 nan 8.290 nan 0.000 0.552 53 D N 0.856 121.164 120.400 -0.152 0.000 2.084 53 D HA -0.029 4.611 4.640 -0.000 0.000 0.194 53 D C 2.873 179.050 176.300 -0.204 0.000 0.990 53 D CA 1.358 55.261 54.000 -0.162 0.000 0.826 53 D CB -0.592 40.122 40.800 -0.144 0.000 0.971 53 D HN 0.275 nan 8.370 nan 0.000 0.453 54 A N 0.549 123.240 122.820 -0.214 0.000 1.883 54 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 54 A C 2.205 179.610 177.584 -0.299 0.000 1.186 54 A CA 1.334 53.253 52.037 -0.196 0.000 0.624 54 A CB -0.934 18.001 19.000 -0.108 0.000 0.822 54 A HN 0.257 nan 8.150 nan 0.000 0.444 55 L N -0.151 120.756 121.223 -0.528 0.000 1.970 55 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 55 L C 2.480 179.188 176.870 -0.271 0.000 1.071 55 L CA 2.158 56.651 54.840 -0.579 0.000 0.751 55 L CB -0.595 41.048 42.059 -0.693 0.000 0.889 55 L HN 0.175 nan 8.230 nan 0.000 0.432 56 V N -0.328 119.453 119.914 -0.222 0.000 2.324 56 V HA -0.390 3.730 4.120 -0.000 0.000 0.250 56 V C 2.658 178.678 176.094 -0.123 0.000 1.060 56 V CA 2.224 64.437 62.300 -0.145 0.000 1.042 56 V CB -0.652 31.048 31.823 -0.205 0.000 0.650 56 V HN 0.470 nan 8.190 nan 0.000 0.450 57 K N -0.465 119.835 120.400 -0.167 0.000 2.009 57 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 57 K C 2.407 178.960 176.600 -0.077 0.000 1.049 57 K CA 1.691 57.898 56.287 -0.134 0.000 0.929 57 K CB -0.242 32.182 32.500 -0.126 0.000 0.714 57 K HN 0.343 nan 8.250 nan 0.000 0.440 58 R N -0.544 119.919 120.500 -0.061 0.000 2.127 58 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 58 R C 2.190 178.497 176.300 0.011 0.000 1.134 58 R CA 1.433 57.522 56.100 -0.019 0.000 0.975 58 R CB -0.263 30.037 30.300 -0.001 0.000 0.865 58 R HN 0.213 nan 8.270 nan 0.000 0.447 59 F N 1.612 121.480 119.950 -0.137 0.000 2.149 59 F HA -0.058 4.469 4.527 -0.000 0.000 0.294 59 F C 1.959 177.685 175.800 -0.124 0.000 1.095 59 F CA 1.274 59.191 58.000 -0.139 0.000 1.276 59 F CB -0.042 38.852 39.000 -0.176 0.000 1.023 59 F HN -0.249 nan 8.300 nan 0.000 0.480 60 K N 0.329 120.608 120.400 -0.201 0.000 2.020 60 K HA -0.285 4.035 4.320 -0.000 0.000 0.212 60 K C 2.166 178.584 176.600 -0.304 0.000 1.050 60 K CA 1.746 57.857 56.287 -0.294 0.000 0.929 60 K CB -0.638 31.767 32.500 -0.158 0.000 0.714 60 K HN 0.360 nan 8.250 nan 0.000 0.443 61 N N 0.397 118.997 118.700 -0.168 0.000 2.104 61 N HA -0.159 4.580 4.740 -0.000 0.000 0.190 61 N C 1.759 177.245 175.510 -0.041 0.000 1.024 61 N CA 1.290 54.307 53.050 -0.056 0.000 0.853 61 N CB -0.006 38.494 38.487 0.022 0.000 1.008 61 N HN 0.013 nan 8.380 nan 0.000 0.424 62 S N -0.131 115.480 115.700 -0.149 0.000 2.400 62 S HA -0.062 4.408 4.470 -0.000 0.000 0.232 62 S C 2.001 176.453 174.600 -0.246 0.000 1.025 62 S CA 0.694 58.811 58.200 -0.139 0.000 0.993 62 S CB -0.036 63.062 63.200 -0.171 0.000 0.808 62 S HN 0.200 nan 8.310 nan 0.000 0.478 63 V N 1.409 121.015 119.914 -0.513 0.000 2.427 63 V HA -0.129 3.991 4.120 -0.000 0.000 0.248 63 V C 2.334 178.100 176.094 -0.547 0.000 1.051 63 V CA 1.631 63.581 62.300 -0.584 0.000 1.048 63 V CB -0.488 30.926 31.823 -0.682 0.000 0.666 63 V HN 0.427 nan 8.190 nan 0.000 0.456 64 K N -0.923 119.228 120.400 -0.416 0.000 2.009 64 K HA -0.245 4.075 4.320 -0.000 0.000 0.210 64 K C 1.972 178.220 176.600 -0.588 0.000 1.049 64 K CA 2.266 58.247 56.287 -0.511 0.000 0.929 64 K CB -0.279 31.960 32.500 -0.434 0.000 0.714 64 K HN 0.510 nan 8.250 nan 0.000 0.440 65 W N -0.214 120.915 121.300 -0.285 0.000 2.465 65 W HA -0.121 4.539 4.660 -0.000 0.000 0.268 65 W C 2.008 178.529 176.519 0.004 0.000 1.242 65 W CA 0.708 58.010 57.345 -0.071 0.000 1.248 65 W CB -0.326 29.145 29.460 0.018 0.000 1.118 65 W HN 0.246 nan 8.180 nan 0.000 0.587 66 Y N 0.080 120.369 120.300 -0.018 0.000 2.224 66 Y HA -0.301 4.249 4.550 -0.000 0.000 0.289 66 Y C 2.560 178.496 175.900 0.059 0.000 1.146 66 Y CA 2.145 60.235 58.100 -0.018 0.000 1.182 66 Y CB -0.691 37.681 38.460 -0.147 0.000 0.983 66 Y HN -0.077 nan 8.280 nan 0.000 0.524 67 H N -0.992 118.080 119.070 0.004 0.000 2.293 67 H HA -0.144 4.412 4.556 -0.000 0.000 0.300 67 H C 2.138 177.467 175.328 0.002 0.000 1.082 67 H CA 1.707 57.711 56.048 -0.073 0.000 1.308 67 H CB -0.938 28.720 29.762 -0.173 0.000 1.375 67 H HN 0.295 nan 8.280 nan 0.000 0.495 68 F N 1.689 121.634 119.950 -0.008 0.000 2.026 68 F HA -0.159 4.368 4.527 -0.000 0.000 0.296 68 F C 1.648 177.425 175.800 -0.038 0.000 1.133 68 F CA 1.165 59.100 58.000 -0.108 0.000 1.188 68 F CB -0.933 37.871 39.000 -0.327 0.000 0.968 68 F HN 0.122 nan 8.300 nan 0.000 0.476 69 D N 0.400 120.954 120.400 0.257 0.000 2.403 69 D HA -0.101 4.539 4.640 -0.000 0.000 0.260 69 D C 0.294 176.592 176.300 -0.004 0.000 1.243 69 D CA 0.400 54.487 54.000 0.144 0.000 0.918 69 D CB -1.201 39.715 40.800 0.194 0.000 0.939 69 D HN 0.363 nan 8.370 nan 0.000 0.507 70 N N 1.308 119.978 118.700 -0.050 0.000 2.844 70 N HA -0.019 4.721 4.740 -0.000 0.000 0.268 70 N C -0.512 174.974 175.510 -0.039 0.000 1.574 70 N CA -0.260 52.772 53.050 -0.029 0.000 0.838 70 N CB 0.325 38.794 38.487 -0.031 0.000 1.177 70 N HN -0.152 nan 8.380 nan 0.000 0.495 71 D N 0.448 120.827 120.400 -0.034 0.000 3.044 71 D HA -0.229 4.411 4.640 -0.000 0.000 0.223 71 D C 0.166 176.416 176.300 -0.084 0.000 1.191 71 D CA 1.219 55.143 54.000 -0.125 0.000 0.881 71 D CB -0.211 40.502 40.800 -0.145 0.000 1.115 71 D HN 0.629 nan 8.370 nan 0.000 0.408 72 K N 1.342 121.752 120.400 0.017 0.000 2.436 72 K HA 0.017 4.337 4.320 -0.000 0.000 0.275 72 K C 0.398 177.191 176.600 0.321 0.000 0.999 72 K CA 0.078 56.430 56.287 0.108 0.000 0.980 72 K CB 0.687 33.225 32.500 0.064 0.000 0.919 72 K HN -0.064 nan 8.250 nan 0.000 0.484 73 K N 4.603 125.154 120.400 0.252 0.000 2.276 73 K HA 0.073 4.393 4.320 -0.000 0.000 0.283 73 K C -0.575 176.176 176.600 0.252 0.000 1.044 73 K CA -0.613 55.837 56.287 0.271 0.000 0.944 73 K CB 0.574 33.157 32.500 0.138 0.000 1.012 73 K HN 0.391 nan 8.250 nan 0.000 0.472 74 L N 5.075 126.369 121.223 0.119 0.000 2.407 74 L HA 0.069 4.409 4.340 -0.000 0.000 0.282 74 L C -0.315 176.504 176.870 -0.084 0.000 1.110 74 L CA 0.516 55.227 54.840 -0.216 0.000 0.863 74 L CB 0.157 41.939 42.059 -0.460 0.000 1.207 74 L HN 0.672 nan 8.230 nan 0.000 0.454 75 S N 3.848 119.517 115.700 -0.051 0.000 2.584 75 S HA 0.081 4.551 4.470 -0.000 0.000 0.270 75 S C 1.326 175.896 174.600 -0.050 0.000 1.346 75 S CA -0.452 57.742 58.200 -0.010 0.000 1.018 75 S CB 0.698 63.910 63.200 0.020 0.000 0.899 75 S HN 0.673 nan 8.310 nan 0.000 0.542 76 I N 2.188 122.741 120.570 -0.028 0.000 2.208 76 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 76 I C 2.323 178.276 176.117 -0.274 0.000 1.097 76 I CA 1.832 63.075 61.300 -0.094 0.000 1.363 76 I CB -0.749 37.246 38.000 -0.007 0.000 1.051 76 I HN 0.906 nan 8.210 nan 0.000 0.413 77 N N -0.293 118.304 118.700 -0.172 0.000 2.149 77 N HA -0.180 4.559 4.740 -0.000 0.000 0.188 77 N C 1.691 177.113 175.510 -0.148 0.000 1.019 77 N CA 1.947 54.891 53.050 -0.175 0.000 0.857 77 N CB -0.815 37.712 38.487 0.068 0.000 0.997 77 N HN 0.339 nan 8.380 nan 0.000 0.426 78 S N 1.072 116.711 115.700 -0.102 0.000 2.371 78 S HA 0.122 4.592 4.470 -0.000 0.000 0.224 78 S C 2.304 176.830 174.600 -0.124 0.000 1.029 78 S CA 0.865 59.005 58.200 -0.099 0.000 0.978 78 S CB -0.395 62.731 63.200 -0.123 0.000 0.833 78 S HN 0.653 nan 8.310 nan 0.000 0.466 79 A N 2.015 124.763 122.820 -0.119 0.000 1.883 79 A HA 0.031 4.351 4.320 -0.000 0.000 0.217 79 A C 2.362 179.887 177.584 -0.100 0.000 1.186 79 A CA 1.824 53.875 52.037 0.024 0.000 0.624 79 A CB -1.271 17.807 19.000 0.130 0.000 0.822 79 A HN 0.506 nan 8.150 nan 0.000 0.444 80 A N 0.063 122.738 122.820 -0.241 0.000 1.849 80 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 80 A C 2.186 179.615 177.584 -0.258 0.000 1.202 80 A CA 2.608 54.527 52.037 -0.198 0.000 0.629 80 A CB -0.628 18.055 19.000 -0.529 0.000 0.834 80 A HN 0.510 nan 8.150 nan 0.000 0.447 81 R N 0.554 120.878 120.500 -0.292 0.000 2.117 81 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 81 R C 1.983 178.303 176.300 0.033 0.000 1.143 81 R CA 2.189 58.186 56.100 -0.171 0.000 0.968 81 R CB -1.009 29.310 30.300 0.031 0.000 0.863 81 R HN 0.789 nan 8.270 nan 0.000 0.444 82 N N -0.351 118.355 118.700 0.011 0.000 2.084 82 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 82 N C 1.714 177.264 175.510 0.067 0.000 1.030 82 N CA 1.756 54.849 53.050 0.073 0.000 0.849 82 N CB -0.094 38.443 38.487 0.084 0.000 1.012 82 N HN 0.275 nan 8.380 nan 0.000 0.423 83 I N 1.064 121.575 120.570 -0.097 0.000 2.264 83 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 83 I C 2.738 178.764 176.117 -0.152 0.000 1.111 83 I CA 1.080 62.200 61.300 -0.300 0.000 1.382 83 I CB -0.502 36.953 38.000 -0.908 0.000 1.060 83 I HN 0.392 nan 8.210 nan 0.000 0.418 84 Q N 0.845 120.634 119.800 -0.019 0.000 2.077 84 Q HA -0.300 4.040 4.340 -0.000 0.000 0.206 84 Q C 2.102 178.107 176.000 0.009 0.000 0.989 84 Q CA 2.187 58.028 55.803 0.062 0.000 0.853 84 Q CB -0.175 28.533 28.738 -0.050 0.000 0.907 84 Q HN 0.563 nan 8.270 nan 0.000 0.418 85 H N -0.186 118.918 119.070 0.056 0.000 2.389 85 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 85 H C 1.896 177.282 175.328 0.095 0.000 1.081 85 H CA 1.588 57.685 56.048 0.082 0.000 1.345 85 H CB 0.040 29.830 29.762 0.046 0.000 1.393 85 H HN 0.220 nan 8.280 nan 0.000 0.520 86 L N -0.278 121.043 121.223 0.164 0.000 2.017 86 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 86 L C 2.083 179.063 176.870 0.182 0.000 1.073 86 L CA 1.021 55.950 54.840 0.149 0.000 0.745 86 L CB -0.396 41.715 42.059 0.087 0.000 0.894 86 L HN 0.279 nan 8.230 nan 0.000 0.432 87 L N -1.596 119.710 121.223 0.138 0.000 1.988 87 L HA -0.272 4.068 4.340 -0.000 0.000 0.207 87 L C 2.530 179.447 176.870 0.079 0.000 1.071 87 L CA 1.426 56.363 54.840 0.162 0.000 0.744 87 L CB -0.675 41.460 42.059 0.126 0.000 0.893 87 L HN 0.146 nan 8.230 nan 0.000 0.433 88 Y N 0.899 121.185 120.300 -0.024 0.000 2.465 88 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 88 Y C 2.176 178.014 175.900 -0.103 0.000 1.150 88 Y CA 1.041 59.088 58.100 -0.089 0.000 1.293 88 Y CB -0.363 38.023 38.460 -0.124 0.000 0.977 88 Y HN 0.127 nan 8.280 nan 0.000 0.556 89 G N -0.537 108.301 108.800 0.062 0.000 2.443 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 89 G C 1.426 176.254 174.900 -0.120 0.000 1.131 89 G CA 0.386 45.500 45.100 0.022 0.000 0.775 89 G HN 0.303 nan 8.290 nan 0.000 0.547 90 K N 0.006 120.277 120.400 -0.215 0.000 2.570 90 K HA 0.183 4.503 4.320 -0.000 0.000 0.210 90 K C 1.911 178.331 176.600 -0.300 0.000 1.048 90 K CA -0.447 55.671 56.287 -0.281 0.000 1.167 90 K CB 0.410 32.586 32.500 -0.540 0.000 0.892 90 K HN 0.047 nan 8.250 nan 0.000 0.480 91 R N 0.220 120.389 120.500 -0.553 0.000 2.261 91 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 91 R C 0.343 176.281 176.300 -0.604 0.000 1.141 91 R CA 1.599 57.218 56.100 -0.801 0.000 1.001 91 R CB -0.075 29.312 30.300 -1.523 0.000 0.866 91 R HN 0.071 nan 8.270 nan 0.000 0.468 92 F N -1.326 118.594 119.950 -0.051 0.000 2.668 92 F HA 0.356 4.883 4.527 -0.000 0.000 0.301 92 F C -0.223 175.662 175.800 0.142 0.000 1.106 92 F CA -0.521 57.493 58.000 0.023 0.000 1.289 92 F CB 0.553 39.558 39.000 0.008 0.000 1.006 92 F HN -0.111 nan 8.300 nan 0.000 0.535 93 F N 1.321 121.319 119.950 0.080 0.000 3.177 93 F HA 0.311 4.838 4.527 -0.000 0.000 0.446 93 F C -3.131 172.693 175.800 0.039 0.000 1.007 93 F CA -2.821 55.244 58.000 0.107 0.000 1.259 93 F CB -0.211 38.819 39.000 0.051 0.000 2.840 93 F HN -0.174 nan 8.300 nan 0.000 0.597 94 P HA 0.016 nan 4.420 nan 0.000 0.270 94 P C -0.872 176.546 177.300 0.197 0.000 1.221 94 P CA 0.597 63.781 63.100 0.139 0.000 0.788 94 P CB 0.459 32.260 31.700 0.168 0.000 0.904 95 Y N 0.274 120.659 120.300 0.142 0.000 2.477 95 Y HA 0.160 4.710 4.550 -0.000 0.000 0.349 95 Y C 0.540 176.590 175.900 0.251 0.000 0.977 95 Y CA -0.458 57.735 58.100 0.155 0.000 1.214 95 Y CB 0.166 38.651 38.460 0.042 0.000 1.124 95 Y HN 0.347 nan 8.280 nan 0.000 0.521 96 Y N 5.500 126.089 120.300 0.483 0.000 2.518 96 Y HA 0.303 4.853 4.550 -0.000 0.000 0.337 96 Y C -0.166 175.906 175.900 0.287 0.000 1.261 96 Y CA -0.327 57.978 58.100 0.342 0.000 1.856 96 Y CB -0.468 38.212 38.460 0.366 0.000 1.798 96 Y HN 0.324 nan 8.280 nan 0.000 0.440 97 V N 0.005 120.031 119.914 0.185 0.000 3.147 97 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 97 V C -1.369 174.809 176.094 0.140 0.000 1.209 97 V CA -1.106 61.298 62.300 0.173 0.000 1.023 97 V CB 2.035 33.942 31.823 0.140 0.000 1.059 97 V HN 0.384 nan 8.190 nan 0.000 0.435 98 H N 1.952 121.050 119.070 0.046 0.000 2.638 98 H HA 0.742 5.298 4.556 -0.000 0.000 0.317 98 H C -0.472 174.899 175.328 0.072 0.000 1.006 98 H CA 0.501 56.582 56.048 0.054 0.000 1.222 98 H CB 1.287 31.071 29.762 0.037 0.000 1.419 98 H HN 1.204 nan 8.280 nan 0.000 0.489 99 T N 4.746 119.549 114.554 0.415 0.000 2.945 99 T HA 0.729 5.079 4.350 -0.000 0.000 0.286 99 T C -0.265 174.652 174.700 0.361 0.000 1.025 99 T CA -0.590 61.650 62.100 0.233 0.000 1.039 99 T CB 0.586 69.437 68.868 -0.029 0.000 1.068 99 T HN 0.529 nan 8.240 nan 0.000 0.497 100 I N 3.333 124.022 120.570 0.199 0.000 2.827 100 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 100 I C -0.773 175.425 176.117 0.135 0.000 1.235 100 I CA -1.289 60.152 61.300 0.236 0.000 1.021 100 I CB 2.368 40.453 38.000 0.140 0.000 1.259 100 I HN 0.793 nan 8.210 nan 0.000 0.427 101 I N 1.241 121.919 120.570 0.180 0.000 2.865 101 I HA 1.011 5.181 4.170 -0.000 0.000 0.302 101 I C -0.944 175.261 176.117 0.148 0.000 1.140 101 I CA -0.586 60.771 61.300 0.096 0.000 1.021 101 I CB 2.245 40.244 38.000 -0.002 0.000 1.233 101 I HN 0.624 nan 8.210 nan 0.000 0.427 102 A N 2.697 125.585 122.820 0.113 0.000 2.479 102 A HA 1.072 5.392 4.320 -0.000 0.000 0.296 102 A C -0.240 177.407 177.584 0.105 0.000 1.121 102 A CA -0.174 51.934 52.037 0.119 0.000 0.743 102 A CB 1.572 20.628 19.000 0.092 0.000 1.323 102 A HN 1.602 nan 8.150 nan 0.000 0.415 103 G N -1.171 107.689 108.800 0.099 0.000 2.360 103 G HA2 0.499 4.459 3.960 -0.000 0.000 0.276 103 G HA3 0.499 4.459 3.960 -0.000 0.000 0.276 103 G C -1.916 173.030 174.900 0.076 0.000 1.256 103 G CA -0.555 44.597 45.100 0.087 0.000 0.890 103 G HN 0.981 nan 8.290 nan 0.000 0.486 104 L N 1.131 122.398 121.223 0.073 0.000 2.346 104 L HA 0.437 4.777 4.340 -0.000 0.000 0.274 104 L C 0.934 177.850 176.870 0.077 0.000 1.007 104 L CA -0.867 54.011 54.840 0.064 0.000 0.818 104 L CB 2.081 44.175 42.059 0.059 0.000 1.284 104 L HN 0.822 nan 8.230 nan 0.000 0.424 105 D N 1.339 121.788 120.400 0.082 0.000 2.120 105 D HA -0.087 4.553 4.640 -0.000 0.000 0.202 105 D C 1.668 178.011 176.300 0.071 0.000 0.972 105 D CA 1.182 55.237 54.000 0.093 0.000 0.837 105 D CB -0.220 40.644 40.800 0.107 0.000 0.989 105 D HN 0.611 nan 8.370 nan 0.000 0.469 106 G N -0.204 108.625 108.800 0.048 0.000 2.813 106 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.209 106 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.209 106 G C 0.667 175.593 174.900 0.042 0.000 1.150 106 G CA -0.098 45.030 45.100 0.047 0.000 0.785 106 G HN 0.033 nan 8.290 nan 0.000 0.535 107 K N 1.055 121.478 120.400 0.039 0.000 2.202 107 K HA 0.343 4.663 4.320 -0.000 0.000 0.264 107 K C 0.841 177.443 176.600 0.003 0.000 1.010 107 K CA -0.597 55.704 56.287 0.023 0.000 0.940 107 K CB 0.740 33.263 32.500 0.038 0.000 0.983 107 K HN 0.038 nan 8.250 nan 0.000 0.475 108 G N 0.084 108.842 108.800 -0.069 0.000 2.491 108 G HA2 0.398 4.358 3.960 -0.000 0.000 0.238 108 G HA3 0.398 4.358 3.960 -0.000 0.000 0.238 108 G C -0.729 174.146 174.900 -0.042 0.000 1.277 108 G CA -0.104 44.924 45.100 -0.119 0.000 0.851 108 G HN 0.582 nan 8.290 nan 0.000 0.573 109 A N 0.797 123.619 122.820 0.004 0.000 2.547 109 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 109 A C -1.054 176.596 177.584 0.110 0.000 1.056 109 A CA -0.457 51.621 52.037 0.067 0.000 0.688 109 A CB 1.989 21.099 19.000 0.183 0.000 1.282 109 A HN 1.166 nan 8.150 nan 0.000 0.400 110 V N 1.699 121.652 119.914 0.064 0.000 2.789 110 V HA 0.662 4.782 4.120 -0.000 0.000 0.311 110 V C -1.413 174.718 176.094 0.061 0.000 1.073 110 V CA -0.432 61.930 62.300 0.104 0.000 0.921 110 V CB 1.902 33.743 31.823 0.030 0.000 1.009 110 V HN 0.856 nan 8.190 nan 0.000 0.426 111 Y N 1.442 121.782 120.300 0.066 0.000 2.492 111 Y HA 0.646 5.196 4.550 -0.000 0.000 0.346 111 Y C 0.161 176.099 175.900 0.064 0.000 0.997 111 Y CA -0.575 57.547 58.100 0.037 0.000 1.025 111 Y CB 2.633 41.148 38.460 0.092 0.000 1.263 111 Y HN 0.682 nan 8.280 nan 0.000 0.454 112 S N 1.840 117.564 115.700 0.039 0.000 2.548 112 S HA 0.830 5.300 4.470 -0.000 0.000 0.286 112 S C -1.497 173.014 174.600 -0.148 0.000 1.098 112 S CA -0.781 57.504 58.200 0.141 0.000 0.930 112 S CB 1.572 64.903 63.200 0.218 0.000 1.070 112 S HN 0.324 nan 8.310 nan 0.000 0.480 113 F N 1.107 121.144 119.950 0.146 0.000 2.546 113 F HA 0.548 5.075 4.527 -0.000 0.000 0.320 113 F C 0.225 175.954 175.800 -0.117 0.000 1.076 113 F CA -1.054 56.981 58.000 0.059 0.000 0.928 113 F CB 1.285 40.317 39.000 0.054 0.000 1.189 113 F HN 0.731 nan 8.300 nan 0.000 0.465 114 D N 3.305 123.730 120.400 0.041 0.000 2.283 114 D HA 0.233 4.873 4.640 -0.000 0.000 0.248 114 D C -1.755 174.550 176.300 0.008 0.000 1.072 114 D CA -2.512 51.433 54.000 -0.091 0.000 0.929 114 D CB 1.511 42.272 40.800 -0.064 0.000 1.182 114 D HN 0.176 nan 8.370 nan 0.000 0.433 115 P HA -0.152 nan 4.420 nan 0.000 0.224 115 P C 0.926 178.242 177.300 0.025 0.000 1.142 115 P CA 0.995 64.088 63.100 -0.012 0.000 0.778 115 P CB -0.067 31.555 31.700 -0.129 0.000 0.764 116 V N -5.804 114.118 119.914 0.014 0.000 2.988 116 V HA 0.729 4.849 4.120 -0.000 0.000 0.356 116 V C 1.182 177.356 176.094 0.133 0.000 1.380 116 V CA 0.177 62.473 62.300 -0.005 0.000 1.184 116 V CB -0.162 31.577 31.823 -0.140 0.000 1.204 116 V HN 0.253 nan 8.190 nan 0.000 0.530 117 G N 0.107 109.026 108.800 0.199 0.000 2.259 117 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 117 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 117 G C 0.446 175.533 174.900 0.310 0.000 1.001 117 G CA 0.184 45.466 45.100 0.303 0.000 0.627 117 G HN 1.100 nan 8.290 nan 0.000 0.501 118 S N 0.758 116.568 115.700 0.183 0.000 2.552 118 S HA 0.540 5.010 4.470 -0.000 0.000 0.289 118 S C 0.006 174.652 174.600 0.076 0.000 1.304 118 S CA 0.762 59.021 58.200 0.097 0.000 1.063 118 S CB 0.027 63.229 63.200 0.004 0.000 0.848 118 S HN 1.634 nan 8.310 nan 0.000 0.499 119 Y N 1.089 121.267 120.300 -0.202 0.000 2.655 119 Y HA 0.864 5.414 4.550 -0.000 0.000 0.336 119 Y C -0.780 174.959 175.900 -0.269 0.000 1.154 119 Y CA -1.149 56.688 58.100 -0.437 0.000 1.055 119 Y CB 1.125 39.058 38.460 -0.879 0.000 1.295 119 Y HN 0.575 nan 8.280 nan 0.000 0.465 120 E N 0.576 120.584 120.200 -0.320 0.000 2.396 120 E HA 0.366 4.716 4.350 -0.000 0.000 0.280 120 E C -1.916 174.458 176.600 -0.377 0.000 1.065 120 E CA -0.910 55.277 56.400 -0.356 0.000 0.831 120 E CB 1.985 31.517 29.700 -0.282 0.000 1.272 120 E HN 0.754 nan 8.360 nan 0.000 0.443 121 R N 1.548 121.730 120.500 -0.530 0.000 2.404 121 R HA 0.526 4.866 4.340 -0.000 0.000 0.291 121 R C -0.715 175.345 176.300 -0.400 0.000 1.025 121 R CA -0.066 55.546 56.100 -0.813 0.000 0.991 121 R CB 0.863 30.657 30.300 -0.843 0.000 1.053 121 R HN 0.581 nan 8.270 nan 0.000 0.479 122 E N 1.553 121.571 120.200 -0.304 0.000 2.446 122 E HA 0.072 4.422 4.350 -0.000 0.000 0.276 122 E C -0.451 176.092 176.600 -0.095 0.000 0.969 122 E CA -0.783 55.520 56.400 -0.161 0.000 0.800 122 E CB 1.883 31.516 29.700 -0.111 0.000 1.341 122 E HN 0.445 nan 8.360 nan 0.000 0.460 123 Q N -0.250 119.518 119.800 -0.054 0.000 2.172 123 Q HA 0.056 4.396 4.340 -0.000 0.000 0.200 123 Q C 0.069 176.077 176.000 0.014 0.000 0.964 123 Q CA 0.981 56.791 55.803 0.011 0.000 0.855 123 Q CB 0.076 28.817 28.738 0.005 0.000 0.918 123 Q HN 0.586 nan 8.270 nan 0.000 0.444 124 C N -2.759 116.536 119.300 -0.009 0.000 3.292 124 C HA 0.886 5.346 4.460 -0.000 0.000 0.338 124 C C -1.487 173.500 174.990 -0.004 0.000 1.323 124 C CA -1.430 57.587 59.018 -0.002 0.000 1.232 124 C CB 1.561 29.298 27.740 -0.004 0.000 1.517 124 C HN 0.341 nan 8.230 nan 0.000 0.470 125 R N 0.921 121.425 120.500 0.008 0.000 2.725 125 R HA 0.724 5.064 4.340 -0.000 0.000 0.254 125 R C -1.451 174.847 176.300 -0.003 0.000 1.076 125 R CA 0.647 56.754 56.100 0.013 0.000 0.940 125 R CB 0.728 31.052 30.300 0.040 0.000 1.260 125 R HN 2.328 nan 8.270 nan 0.000 0.466 126 A N 1.465 124.270 122.820 -0.025 0.000 2.354 126 A HA 0.953 5.273 4.320 -0.000 0.000 0.321 126 A C -0.599 176.894 177.584 -0.152 0.000 1.125 126 A CA -0.384 51.608 52.037 -0.074 0.000 0.799 126 A CB 1.822 20.775 19.000 -0.078 0.000 1.293 126 A HN 1.046 nan 8.150 nan 0.000 0.452 127 G N -1.331 107.326 108.800 -0.238 0.000 2.690 127 G HA2 0.826 4.786 3.960 -0.000 0.000 0.293 127 G HA3 0.826 4.786 3.960 -0.000 0.000 0.293 127 G C -0.068 174.704 174.900 -0.213 0.000 1.399 127 G CA 0.141 44.981 45.100 -0.434 0.000 0.890 127 G HN 2.392 nan 8.290 nan 0.000 0.485 128 G N -0.766 107.966 108.800 -0.113 0.000 2.466 128 G HA2 0.377 4.337 3.960 -0.000 0.000 0.316 128 G HA3 0.377 4.337 3.960 -0.000 0.000 0.316 128 G C 1.182 176.047 174.900 -0.058 0.000 1.270 128 G CA 0.781 45.851 45.100 -0.050 0.000 0.982 128 G HN 2.020 nan 8.290 nan 0.000 0.506 129 A N -0.288 122.457 122.820 -0.125 0.000 1.842 129 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 129 A C 2.763 180.207 177.584 -0.232 0.000 1.206 129 A CA 3.910 55.806 52.037 -0.235 0.000 0.630 129 A CB -1.139 17.507 19.000 -0.590 0.000 0.839 129 A HN 2.534 nan 8.150 nan 0.000 0.447 130 A N -0.677 121.936 122.820 -0.345 0.000 2.268 130 A HA 0.488 4.808 4.320 -0.000 0.000 0.221 130 A C 1.917 179.449 177.584 -0.087 0.000 1.287 130 A CA 1.155 53.111 52.037 -0.136 0.000 0.902 130 A CB -1.000 17.900 19.000 -0.166 0.000 0.877 130 A HN 1.021 nan 8.150 nan 0.000 0.487 131 A N 0.701 123.479 122.820 -0.069 0.000 1.883 131 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 131 A C 2.513 180.093 177.584 -0.006 0.000 1.186 131 A CA 2.176 54.187 52.037 -0.044 0.000 0.624 131 A CB -1.041 17.952 19.000 -0.011 0.000 0.822 131 A HN 1.026 nan 8.150 nan 0.000 0.444 132 S N -0.298 115.414 115.700 0.021 0.000 2.419 132 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 132 S C 1.629 176.245 174.600 0.027 0.000 1.019 132 S CA 1.667 59.886 58.200 0.032 0.000 0.982 132 S CB -0.533 62.694 63.200 0.044 0.000 0.789 132 S HN 0.277 nan 8.310 nan 0.000 0.490 133 L N 1.273 122.508 121.223 0.021 0.000 2.034 133 L HA 0.229 4.569 4.340 -0.000 0.000 0.203 133 L C 2.554 179.431 176.870 0.012 0.000 1.074 133 L CA 1.322 56.168 54.840 0.010 0.000 0.748 133 L CB -0.693 41.367 42.059 0.001 0.000 0.905 133 L HN 0.271 nan 8.230 nan 0.000 0.439 134 I N -1.654 118.910 120.570 -0.011 0.000 2.252 134 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 134 I C 2.482 178.647 176.117 0.080 0.000 1.102 134 I CA 0.776 62.093 61.300 0.027 0.000 1.385 134 I CB -0.360 37.590 38.000 -0.084 0.000 1.064 134 I HN 0.273 nan 8.210 nan 0.000 0.414 135 M N 0.572 120.192 119.600 0.032 0.000 2.073 135 M HA -0.149 4.331 4.480 -0.000 0.000 0.258 135 M C -0.124 176.203 176.300 0.045 0.000 1.070 135 M CA 2.397 57.715 55.300 0.029 0.000 1.103 135 M CB -2.310 30.302 32.600 0.020 0.000 1.321 135 M HN 0.020 nan 8.290 nan 0.000 0.405 136 P HA -0.192 nan 4.420 nan 0.000 0.215 136 P C 1.640 179.009 177.300 0.115 0.000 1.157 136 P CA 1.121 64.262 63.100 0.068 0.000 0.874 136 P CB -0.413 31.327 31.700 0.067 0.000 0.790 137 F N 0.414 120.352 119.950 -0.019 0.000 2.091 137 F HA -0.217 4.310 4.527 -0.000 0.000 0.299 137 F C 1.771 177.566 175.800 -0.008 0.000 1.103 137 F CA 1.527 59.517 58.000 -0.016 0.000 1.228 137 F CB -1.192 37.792 39.000 -0.026 0.000 0.984 137 F HN -0.234 nan 8.300 nan 0.000 0.477 138 L N 0.482 121.601 121.223 -0.173 0.000 2.083 138 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 138 L C 2.309 179.084 176.870 -0.159 0.000 1.083 138 L CA 1.643 56.330 54.840 -0.256 0.000 0.752 138 L CB -1.673 40.314 42.059 -0.119 0.000 0.899 138 L HN 0.178 nan 8.230 nan 0.000 0.433 139 D N -0.731 119.623 120.400 -0.076 0.000 2.149 139 D HA -0.222 4.418 4.640 -0.000 0.000 0.198 139 D C 1.910 178.173 176.300 -0.063 0.000 0.990 139 D CA 1.179 55.147 54.000 -0.054 0.000 0.839 139 D CB 0.068 40.854 40.800 -0.023 0.000 0.948 139 D HN 0.503 nan 8.370 nan 0.000 0.460 140 N N 0.091 118.752 118.700 -0.065 0.000 2.176 140 N HA -0.113 4.627 4.740 -0.000 0.000 0.187 140 N C 1.621 177.071 175.510 -0.099 0.000 1.043 140 N CA 0.553 53.574 53.050 -0.048 0.000 0.851 140 N CB 0.272 38.773 38.487 0.022 0.000 1.018 140 N HN -0.029 nan 8.380 nan 0.000 0.436 141 Q N 0.405 120.067 119.800 -0.231 0.000 2.297 141 Q HA 0.018 4.358 4.340 -0.000 0.000 0.204 141 Q C 1.954 177.839 176.000 -0.191 0.000 0.962 141 Q CA 0.596 56.238 55.803 -0.268 0.000 0.879 141 Q CB 0.226 28.615 28.738 -0.582 0.000 0.947 141 Q HN 0.323 nan 8.270 nan 0.000 0.462 142 V N 0.597 120.406 119.914 -0.177 0.000 2.690 142 V HA 0.041 4.161 4.120 -0.000 0.000 0.240 142 V C 0.284 176.353 176.094 -0.041 0.000 1.078 142 V CA 0.435 62.691 62.300 -0.074 0.000 1.102 142 V CB 0.112 31.898 31.823 -0.063 0.000 0.800 142 V HN 0.195 nan 8.190 nan 0.000 0.479 143 N N 2.157 120.817 118.700 -0.067 0.000 2.558 143 N HA 0.233 4.973 4.740 -0.000 0.000 0.233 143 N C -0.112 175.359 175.510 -0.064 0.000 1.038 143 N CA -0.027 52.980 53.050 -0.070 0.000 0.934 143 N CB 0.619 39.064 38.487 -0.070 0.000 1.175 143 N HN 0.427 nan 8.380 nan 0.000 0.512 144 K N 1.264 121.639 120.400 -0.041 0.000 2.432 144 K HA -0.274 4.046 4.320 -0.000 0.000 0.280 144 K C -1.190 175.450 176.600 0.067 0.000 1.323 144 K CA 0.971 57.265 56.287 0.011 0.000 1.130 144 K CB 0.104 32.630 32.500 0.043 0.000 0.830 144 K HN 0.300 nan 8.250 nan 0.000 0.684 145 Y N 1.835 122.139 120.300 0.007 0.000 2.341 145 Y HA 0.353 4.903 4.550 -0.000 0.000 0.338 145 Y C 0.054 175.984 175.900 0.049 0.000 0.965 145 Y CA -1.356 56.752 58.100 0.013 0.000 1.108 145 Y CB 0.929 39.390 38.460 0.003 0.000 1.180 145 Y HN 0.401 nan 8.280 nan 0.000 0.458 146 L N 3.842 125.245 121.223 0.301 0.000 2.482 146 L HA 0.183 4.523 4.340 -0.000 0.000 0.273 146 L C 0.814 177.776 176.870 0.153 0.000 1.228 146 L CA -0.146 54.787 54.840 0.155 0.000 0.827 146 L CB 0.221 42.361 42.059 0.135 0.000 1.099 146 L HN 0.642 nan 8.230 nan 0.000 0.494 147 S N 0.344 116.115 115.700 0.119 0.000 2.672 147 S HA 0.188 4.658 4.470 -0.000 0.000 0.276 147 S C 0.830 175.395 174.600 -0.058 0.000 1.207 147 S CA -0.512 57.722 58.200 0.058 0.000 1.002 147 S CB 1.799 64.993 63.200 -0.009 0.000 0.998 147 S HN 0.498 nan 8.310 nan 0.000 0.542 148 V N 1.119 120.714 119.914 -0.531 0.000 2.392 148 V HA -0.194 3.926 4.120 -0.000 0.000 0.249 148 V C 2.154 178.083 176.094 -0.276 0.000 1.059 148 V CA 2.596 64.405 62.300 -0.819 0.000 1.051 148 V CB -1.186 30.009 31.823 -1.046 0.000 0.658 148 V HN 0.944 nan 8.190 nan 0.000 0.455 149 E N 0.234 120.325 120.200 -0.182 0.000 2.031 149 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 149 E C 2.141 178.718 176.600 -0.038 0.000 0.994 149 E CA 1.841 58.189 56.400 -0.087 0.000 0.800 149 E CB -0.331 29.331 29.700 -0.064 0.000 0.752 149 E HN 0.808 nan 8.360 nan 0.000 0.447 150 E N 0.139 120.330 120.200 -0.015 0.000 2.051 150 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 150 E C 1.958 178.580 176.600 0.037 0.000 0.991 150 E CA 1.154 57.565 56.400 0.018 0.000 0.799 150 E CB -0.104 29.617 29.700 0.035 0.000 0.748 150 E HN 0.056 nan 8.360 nan 0.000 0.449 151 V N 1.030 120.983 119.914 0.065 0.000 2.324 151 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 151 V C 2.345 178.489 176.094 0.082 0.000 1.060 151 V CA 2.006 64.369 62.300 0.105 0.000 1.042 151 V CB -0.479 31.485 31.823 0.235 0.000 0.650 151 V HN 0.388 nan 8.190 nan 0.000 0.450 152 I N -0.822 119.775 120.570 0.046 0.000 2.394 152 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 152 I C 2.523 178.643 176.117 0.006 0.000 1.136 152 I CA 1.413 62.734 61.300 0.036 0.000 1.425 152 I CB -0.408 37.604 38.000 0.019 0.000 1.079 152 I HN 0.324 nan 8.210 nan 0.000 0.425 153 K N 0.869 121.271 120.400 0.004 0.000 2.002 153 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 153 K C 2.113 178.750 176.600 0.063 0.000 1.048 153 K CA 1.281 57.569 56.287 0.001 0.000 0.930 153 K CB -0.192 32.315 32.500 0.011 0.000 0.714 153 K HN 0.262 nan 8.250 nan 0.000 0.438 154 L N 0.773 122.052 121.223 0.092 0.000 2.042 154 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 154 L C 2.405 179.402 176.870 0.212 0.000 1.076 154 L CA 1.010 55.943 54.840 0.154 0.000 0.749 154 L CB -0.695 41.385 42.059 0.035 0.000 0.893 154 L HN 0.010 nan 8.230 nan 0.000 0.432 155 V N -0.053 119.965 119.914 0.172 0.000 2.332 155 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 155 V C 2.640 178.925 176.094 0.318 0.000 1.055 155 V CA 1.843 64.301 62.300 0.263 0.000 1.038 155 V CB -0.689 31.260 31.823 0.211 0.000 0.651 155 V HN 0.428 nan 8.190 nan 0.000 0.450 156 R N -0.205 120.377 120.500 0.138 0.000 2.075 156 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 156 R C 2.093 178.455 176.300 0.104 0.000 1.126 156 R CA 1.646 57.780 56.100 0.056 0.000 0.963 156 R CB -0.425 29.783 30.300 -0.153 0.000 0.858 156 R HN 0.528 nan 8.270 nan 0.000 0.435 157 D N 0.178 120.644 120.400 0.110 0.000 2.097 157 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 157 D C 1.974 178.296 176.300 0.036 0.000 0.984 157 D CA 1.290 55.327 54.000 0.061 0.000 0.826 157 D CB -0.265 40.585 40.800 0.083 0.000 0.973 157 D HN 0.010 nan 8.370 nan 0.000 0.460 158 S N 0.161 115.960 115.700 0.166 0.000 2.387 158 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 158 S C 1.837 176.379 174.600 -0.097 0.000 1.035 158 S CA 0.810 59.050 58.200 0.068 0.000 1.014 158 S CB -0.379 62.925 63.200 0.173 0.000 0.836 158 S HN 0.220 nan 8.310 nan 0.000 0.466 159 F N 1.939 121.903 119.950 0.023 0.000 2.234 159 F HA -0.064 4.463 4.527 -0.000 0.000 0.296 159 F C 2.900 178.691 175.800 -0.015 0.000 1.089 159 F CA 1.323 59.325 58.000 0.003 0.000 1.343 159 F CB -0.867 38.135 39.000 0.003 0.000 1.040 159 F HN 0.253 nan 8.300 nan 0.000 0.498 160 T N -3.094 111.535 114.554 0.126 0.000 2.777 160 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 160 T C 2.165 176.868 174.700 0.005 0.000 1.040 160 T CA 1.421 63.553 62.100 0.053 0.000 1.141 160 T CB -0.805 68.070 68.868 0.013 0.000 0.868 160 T HN 0.094 nan 8.240 nan 0.000 0.444 161 S N 2.393 118.065 115.700 -0.047 0.000 2.351 161 S HA -0.016 4.454 4.470 -0.000 0.000 0.220 161 S C 2.704 177.272 174.600 -0.054 0.000 1.035 161 S CA 1.203 59.351 58.200 -0.087 0.000 1.031 161 S CB -1.099 61.991 63.200 -0.183 0.000 0.928 161 S HN 0.753 nan 8.310 nan 0.000 0.433 162 A N 1.133 123.911 122.820 -0.070 0.000 1.986 162 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 162 A C 2.263 179.867 177.584 0.034 0.000 1.171 162 A CA 2.191 54.200 52.037 -0.045 0.000 0.640 162 A CB -1.305 17.599 19.000 -0.160 0.000 0.811 162 A HN 0.522 nan 8.150 nan 0.000 0.451 163 T N -0.455 114.130 114.554 0.050 0.000 2.951 163 T HA -0.052 4.298 4.350 -0.000 0.000 0.268 163 T C 1.750 176.486 174.700 0.061 0.000 1.073 163 T CA 1.175 63.322 62.100 0.080 0.000 1.134 163 T CB -0.117 68.804 68.868 0.088 0.000 0.884 163 T HN 0.444 nan 8.240 nan 0.000 0.479 164 E N 1.254 121.473 120.200 0.032 0.000 2.072 164 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 164 E C 2.306 178.918 176.600 0.020 0.000 0.985 164 E CA 0.917 57.327 56.400 0.017 0.000 0.801 164 E CB 0.011 29.707 29.700 -0.006 0.000 0.750 164 E HN 0.253 nan 8.360 nan 0.000 0.452 165 R N -0.535 119.979 120.500 0.024 0.000 2.265 165 R HA 0.124 4.464 4.340 -0.000 0.000 0.194 165 R C 0.351 176.664 176.300 0.023 0.000 0.931 165 R CA 0.109 56.219 56.100 0.016 0.000 1.032 165 R CB -0.185 30.115 30.300 -0.000 0.000 0.980 165 R HN 0.211 nan 8.270 nan 0.000 0.497 166 H N 0.530 119.604 119.070 0.007 0.000 2.476 166 H HA 0.201 4.757 4.556 -0.000 0.000 0.328 166 H C 1.543 176.891 175.328 0.034 0.000 1.073 166 H CA -0.309 55.750 56.048 0.018 0.000 1.229 166 H CB 1.157 30.924 29.762 0.008 0.000 1.432 166 H HN -0.028 nan 8.280 nan 0.000 0.477 167 I N 0.775 121.418 120.570 0.121 0.000 3.001 167 I HA -0.047 4.123 4.170 -0.000 0.000 0.268 167 I C 0.929 177.171 176.117 0.207 0.000 1.267 167 I CA 0.896 62.286 61.300 0.150 0.000 1.472 167 I CB 0.055 38.126 38.000 0.119 0.000 1.089 167 I HN 0.577 nan 8.210 nan 0.000 0.468 168 Q N 0.850 120.864 119.800 0.358 0.000 2.402 168 Q HA 0.253 4.593 4.340 -0.000 0.000 0.206 168 Q C 0.275 176.339 176.000 0.107 0.000 0.919 168 Q CA 0.092 56.011 55.803 0.193 0.000 0.923 168 Q CB 0.972 29.800 28.738 0.150 0.000 1.048 168 Q HN 0.400 nan 8.270 nan 0.000 0.515 169 V N 0.528 120.512 119.914 0.116 0.000 2.439 169 V HA 0.720 4.840 4.120 -0.000 0.000 0.282 169 V C 0.489 176.656 176.094 0.122 0.000 1.039 169 V CA 0.188 62.543 62.300 0.092 0.000 0.913 169 V CB 1.063 32.917 31.823 0.051 0.000 0.983 169 V HN 0.426 nan 8.190 nan 0.000 0.460 170 G N 2.669 111.546 108.800 0.128 0.000 2.351 170 G HA2 0.397 4.357 3.960 -0.000 0.000 0.279 170 G HA3 0.397 4.357 3.960 -0.000 0.000 0.279 170 G C -0.586 174.377 174.900 0.105 0.000 1.297 170 G CA 0.283 45.451 45.100 0.113 0.000 0.886 170 G HN 0.513 nan 8.290 nan 0.000 0.493 171 D N -1.444 119.013 120.400 0.095 0.000 3.587 171 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 171 D C 0.911 177.284 176.300 0.121 0.000 1.393 171 D CA 3.779 57.847 54.000 0.112 0.000 2.278 171 D CB -1.394 39.486 40.800 0.133 0.000 1.271 171 D HN 1.957 nan 8.370 nan 0.000 0.427 172 G N -0.668 108.196 108.800 0.106 0.000 2.601 172 G HA2 0.548 4.508 3.960 -0.000 0.000 0.291 172 G HA3 0.548 4.508 3.960 -0.000 0.000 0.291 172 G C -2.202 172.655 174.900 -0.072 0.000 1.456 172 G CA -0.219 44.898 45.100 0.028 0.000 0.804 172 G HN 0.380 nan 8.290 nan 0.000 0.499 173 L N -0.064 120.975 121.223 -0.306 0.000 2.409 173 L HA 0.867 5.207 4.340 -0.000 0.000 0.272 173 L C -0.656 176.090 176.870 -0.207 0.000 0.980 173 L CA -0.692 53.929 54.840 -0.365 0.000 0.826 173 L CB 2.127 43.891 42.059 -0.492 0.000 1.268 173 L HN 0.652 nan 8.230 nan 0.000 0.407 174 E N 4.844 124.991 120.200 -0.088 0.000 2.191 174 E HA 0.611 4.961 4.350 -0.000 0.000 0.263 174 E C -1.459 175.112 176.600 -0.048 0.000 0.881 174 E CA -0.508 55.930 56.400 0.063 0.000 0.757 174 E CB 1.326 31.105 29.700 0.132 0.000 1.147 174 E HN 0.690 nan 8.360 nan 0.000 0.414 175 I N 4.185 124.749 120.570 -0.009 0.000 2.493 175 I HA 0.330 4.500 4.170 -0.000 0.000 0.298 175 I C -0.938 175.193 176.117 0.024 0.000 0.998 175 I CA -1.147 60.157 61.300 0.006 0.000 1.137 175 I CB 1.366 39.397 38.000 0.051 0.000 1.310 175 I HN 0.379 nan 8.210 nan 0.000 0.445 176 L N 6.654 127.896 121.223 0.032 0.000 2.298 176 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 176 L C -0.556 176.356 176.870 0.069 0.000 1.013 176 L CA -0.179 54.686 54.840 0.041 0.000 0.824 176 L CB 1.322 43.401 42.059 0.033 0.000 1.221 176 L HN 0.358 nan 8.230 nan 0.000 0.418 177 I N 4.189 124.801 120.570 0.069 0.000 2.385 177 I HA 0.469 4.639 4.170 -0.000 0.000 0.294 177 I C -0.300 175.876 176.117 0.099 0.000 0.988 177 I CA -0.441 60.916 61.300 0.096 0.000 1.265 177 I CB 1.687 39.720 38.000 0.055 0.000 1.388 177 I HN 0.113 nan 8.210 nan 0.000 0.480 178 V N 5.170 125.168 119.914 0.140 0.000 2.407 178 V HA 0.712 4.832 4.120 -0.000 0.000 0.291 178 V C -0.023 176.156 176.094 0.141 0.000 1.018 178 V CA -0.430 61.941 62.300 0.118 0.000 0.842 178 V CB 1.505 33.390 31.823 0.103 0.000 0.996 178 V HN 0.940 nan 8.190 nan 0.000 0.426 179 T N 1.196 115.814 114.554 0.106 0.000 2.838 179 T HA 0.616 4.966 4.350 -0.000 0.000 0.292 179 T C -0.251 174.492 174.700 0.073 0.000 1.113 179 T CA -1.141 61.022 62.100 0.105 0.000 1.008 179 T CB 1.895 70.817 68.868 0.089 0.000 1.259 179 T HN 0.692 nan 8.240 nan 0.000 0.520 183 G N -0.171 108.651 108.800 0.038 0.000 2.416 183 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.203 183 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.203 183 G C -1.299 173.628 174.900 0.045 0.000 1.227 183 G CA -0.291 44.831 45.100 0.038 0.000 1.041 183 G HN 0.320 nan 8.290 nan 0.000 0.546 184 V N 1.403 121.342 119.914 0.041 0.000 2.407 184 V HA 0.705 4.825 4.120 -0.000 0.000 0.291 184 V C 0.450 176.564 176.094 0.033 0.000 1.018 184 V CA -0.383 61.944 62.300 0.045 0.000 0.842 184 V CB 1.455 33.308 31.823 0.051 0.000 0.996 184 V HN 0.895 nan 8.190 nan 0.000 0.426 185 R N 4.074 124.593 120.500 0.032 0.000 2.532 185 R HA 0.632 4.972 4.340 -0.000 0.000 0.295 185 R C -0.713 175.599 176.300 0.019 0.000 0.968 185 R CA -0.765 55.346 56.100 0.019 0.000 0.916 185 R CB 1.460 31.767 30.300 0.010 0.000 1.124 185 R HN 0.594 nan 8.270 nan 0.000 0.463 186 K N 2.173 122.579 120.400 0.009 0.000 2.244 186 K HA 0.260 4.580 4.320 -0.000 0.000 0.260 186 K C -1.074 175.519 176.600 -0.011 0.000 0.951 186 K CA -0.474 55.817 56.287 0.007 0.000 0.826 186 K CB 1.900 34.404 32.500 0.007 0.000 1.108 186 K HN 0.522 nan 8.250 nan 0.000 0.433 187 E N 2.225 122.415 120.200 -0.017 0.000 2.248 187 E HA 0.347 4.697 4.350 -0.000 0.000 0.267 187 E C -1.638 174.881 176.600 -0.135 0.000 0.877 187 E CA -0.819 55.518 56.400 -0.106 0.000 0.759 187 E CB 1.831 31.494 29.700 -0.062 0.000 1.182 187 E HN 0.314 nan 8.360 nan 0.000 0.418 188 F N 3.123 122.766 119.950 -0.513 0.000 2.539 188 F HA 0.455 4.982 4.527 -0.000 0.000 0.318 188 F C -1.857 173.552 175.800 -0.652 0.000 1.135 188 F CA -0.480 57.265 58.000 -0.424 0.000 0.915 188 F CB 0.926 39.794 39.000 -0.221 0.000 1.176 188 F HN 0.385 nan 8.300 nan 0.000 0.440 189 Y N 3.637 123.403 120.300 -0.891 0.000 2.462 189 Y HA 0.399 4.949 4.550 -0.000 0.000 0.346 189 Y C 0.085 175.427 175.900 -0.931 0.000 0.976 189 Y CA -1.084 56.598 58.100 -0.696 0.000 1.044 189 Y CB 1.535 39.786 38.460 -0.347 0.000 1.230 189 Y HN 0.453 nan 8.280 nan 0.000 0.455 190 E N 2.889 122.863 120.200 -0.377 0.000 2.373 190 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 190 E C -0.876 175.659 176.600 -0.109 0.000 1.073 190 E CA -0.085 56.180 56.400 -0.226 0.000 0.894 190 E CB 1.245 30.918 29.700 -0.044 0.000 1.008 190 E HN 0.531 nan 8.360 nan 0.000 0.420 191 L N 1.230 122.425 121.223 -0.047 0.000 2.303 191 L HA 0.401 4.741 4.340 -0.000 0.000 0.256 191 L C 0.041 176.931 176.870 0.033 0.000 1.034 191 L CA -1.076 53.767 54.840 0.004 0.000 0.832 191 L CB 1.630 43.707 42.059 0.031 0.000 1.403 191 L HN 0.253 nan 8.230 nan 0.000 0.419 192 K N 0.539 120.963 120.400 0.041 0.000 2.448 192 K HA 0.110 4.430 4.320 -0.000 0.000 0.278 192 K C 0.116 176.751 176.600 0.058 0.000 1.009 192 K CA 0.217 56.531 56.287 0.044 0.000 0.995 192 K CB 0.568 33.093 32.500 0.040 0.000 0.917 192 K HN 0.404 nan 8.250 nan 0.000 0.481 193 R N 1.769 122.302 120.500 0.055 0.000 2.515 193 R HA 0.014 4.354 4.340 -0.000 0.000 0.294 193 R C -0.165 176.171 176.300 0.060 0.000 1.021 193 R CA -0.173 55.965 56.100 0.063 0.000 1.081 193 R CB -0.036 30.301 30.300 0.062 0.000 1.263 193 R HN 0.675 nan 8.270 nan 0.000 0.557 194 D N 0.000 120.434 120.400 0.057 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.033 54.000 0.055 0.000 0.868 194 D CB 0.000 40.826 40.800 0.043 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683