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_L 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 0.000 176.060 176.000 0.100 0.000 1.003 -9 Q CA 0.000 55.839 55.803 0.059 0.000 1.022 -9 Q CB 0.000 28.757 28.738 0.031 0.000 1.108 -8 F N 2.871 122.807 119.950 -0.023 0.000 2.456 -8 F HA 0.377 4.904 4.527 -0.000 0.000 0.358 -8 F C -0.480 175.301 175.800 -0.033 0.000 1.095 -8 F CA 0.017 58.003 58.000 -0.024 0.000 1.216 -8 F CB 0.624 39.611 39.000 -0.022 0.000 1.125 -8 F HN 0.480 nan 8.300 nan 0.000 0.549 -7 N N 8.380 126.663 118.700 -0.696 0.000 2.444 -7 N HA 0.262 5.002 4.740 -0.000 0.000 0.262 -7 N C -1.917 172.922 175.510 -1.118 0.000 0.974 -7 N CA -1.783 50.884 53.050 -0.639 0.000 0.933 -7 N CB 1.795 40.076 38.487 -0.344 0.000 1.137 -7 N HN 0.416 nan 8.380 nan 0.000 0.498 -6 P HA -0.076 nan 4.420 nan 0.000 0.226 -6 P C -0.491 176.447 177.300 -0.603 0.000 1.153 -6 P CA 1.011 63.668 63.100 -0.738 0.000 0.777 -6 P CB 0.187 31.658 31.700 -0.382 0.000 0.794 -5 Y N -0.341 119.658 120.300 -0.502 0.000 2.534 -5 Y HA 0.652 5.202 4.550 -0.000 0.000 0.329 -5 Y C 1.306 176.588 175.900 -1.030 0.000 1.154 -5 Y CA -0.588 56.984 58.100 -0.880 0.000 1.192 -5 Y CB 1.695 39.725 38.460 -0.715 0.000 1.275 -5 Y HN -0.136 nan 8.280 nan 0.000 0.491 -4 G N -0.248 107.765 108.800 -1.312 0.000 2.788 -4 G HA2 0.448 4.408 3.960 -0.000 0.000 0.293 -4 G HA3 0.448 4.408 3.960 -0.000 0.000 0.293 -4 G C -2.266 172.422 174.900 -0.352 0.000 1.392 -4 G CA -0.587 44.107 45.100 -0.677 0.000 0.810 -4 G HN 0.425 nan 8.290 nan 0.000 0.508 -3 D N -1.199 119.163 120.400 -0.064 0.000 2.855 -3 D HA 0.296 4.936 4.640 -0.000 0.000 0.241 -3 D C -0.483 175.885 176.300 0.114 0.000 1.277 -3 D CA -0.580 53.464 54.000 0.073 0.000 0.918 -3 D CB 1.645 42.461 40.800 0.027 0.000 1.462 -3 D HN 0.235 nan 8.370 nan 0.000 0.559 -2 N N 1.688 120.493 118.700 0.175 0.000 2.214 -2 N HA 0.427 5.167 4.740 -0.000 0.000 0.214 -2 N C 0.673 176.245 175.510 0.103 0.000 1.132 -2 N CA 0.096 53.230 53.050 0.140 0.000 0.856 -2 N CB 1.115 39.704 38.487 0.170 0.000 1.020 -2 N HN 0.654 nan 8.380 nan 0.000 0.509 2 T N 0.111 114.703 114.554 0.064 0.000 2.942 2 T HA 0.649 4.998 4.350 -0.000 0.000 0.327 2 T C -0.547 174.258 174.700 0.175 0.000 1.360 2 T CA -0.354 61.770 62.100 0.040 0.000 1.055 2 T CB 1.469 70.297 68.868 -0.066 0.000 1.261 2 T HN 1.207 nan 8.240 nan 0.000 0.485 3 I N 0.314 120.941 120.570 0.096 0.000 2.828 3 I HA 0.955 5.125 4.170 -0.000 0.000 0.302 3 I C -1.876 174.308 176.117 0.112 0.000 1.101 3 I CA -1.457 59.935 61.300 0.153 0.000 1.031 3 I CB 2.188 40.203 38.000 0.025 0.000 1.231 3 I HN 0.561 nan 8.210 nan 0.000 0.427 4 L N 3.342 124.682 121.223 0.195 0.000 2.445 4 L HA 0.957 5.297 4.340 -0.000 0.000 0.262 4 L C -0.796 176.141 176.870 0.111 0.000 0.974 4 L CA 0.068 54.988 54.840 0.134 0.000 0.822 4 L CB 2.191 44.389 42.059 0.232 0.000 1.339 4 L HN 0.903 nan 8.230 nan 0.000 0.409 5 G N 5.010 113.848 108.800 0.062 0.000 2.666 5 G HA2 0.703 4.663 3.960 -0.000 0.000 0.303 5 G HA3 0.703 4.663 3.960 -0.000 0.000 0.303 5 G C -1.524 173.399 174.900 0.039 0.000 1.412 5 G CA -0.378 44.754 45.100 0.054 0.000 0.979 5 G HN 0.598 nan 8.290 nan 0.000 0.507 6 I N 1.572 122.167 120.570 0.042 0.000 2.499 6 I HA 0.530 4.700 4.170 -0.000 0.000 0.288 6 I C 0.179 176.258 176.117 -0.063 0.000 1.048 6 I CA -0.967 60.342 61.300 0.015 0.000 1.062 6 I CB 2.342 40.376 38.000 0.057 0.000 1.238 6 I HN 0.578 nan 8.210 nan 0.000 0.426 7 A N 4.699 127.440 122.820 -0.131 0.000 2.276 7 A HA 0.821 5.141 4.320 -0.000 0.000 0.316 7 A C 0.170 177.362 177.584 -0.654 0.000 1.229 7 A CA -0.319 51.535 52.037 -0.305 0.000 0.851 7 A CB 0.878 19.783 19.000 -0.159 0.000 1.165 7 A HN 0.825 nan 8.150 nan 0.000 0.513 8 G N 0.069 108.067 108.800 -1.336 0.000 2.552 8 G HA2 0.429 4.389 3.960 -0.000 0.000 0.318 8 G HA3 0.429 4.389 3.960 -0.000 0.000 0.318 8 G C 0.596 174.747 174.900 -1.247 0.000 1.240 8 G CA 0.138 44.097 45.100 -1.901 0.000 1.002 8 G HN 0.822 nan 8.290 nan 0.000 0.493 9 E N -0.724 118.967 120.200 -0.849 0.000 2.085 9 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 9 E C 0.587 177.096 176.600 -0.152 0.000 0.994 9 E CA 1.695 57.925 56.400 -0.282 0.000 0.801 9 E CB 0.132 29.807 29.700 -0.043 0.000 0.743 9 E HN 0.527 nan 8.360 nan 0.000 0.453 10 D N -1.148 119.210 120.400 -0.071 0.000 2.740 10 D HA 0.118 4.758 4.640 -0.000 0.000 0.301 10 D C -0.267 176.120 176.300 0.145 0.000 1.408 10 D CA -0.439 53.586 54.000 0.042 0.000 0.808 10 D CB -0.506 40.352 40.800 0.096 0.000 1.128 10 D HN 0.192 nan 8.370 nan 0.000 0.465 11 F N -1.488 118.421 119.950 -0.069 0.000 2.858 11 F HA 0.815 5.342 4.527 -0.000 0.000 0.319 11 F C -2.273 173.489 175.800 -0.062 0.000 1.166 11 F CA -1.360 56.610 58.000 -0.050 0.000 0.899 11 F CB 1.095 40.063 39.000 -0.053 0.000 1.332 11 F HN 0.048 nan 8.300 nan 0.000 0.461 12 A N 0.992 123.822 122.820 0.017 0.000 2.589 12 A HA 0.772 5.092 4.320 -0.000 0.000 0.296 12 A C -1.588 176.082 177.584 0.143 0.000 1.062 12 A CA -0.261 51.732 52.037 -0.075 0.000 0.686 12 A CB 1.325 20.281 19.000 -0.073 0.000 1.282 12 A HN 2.201 nan 8.150 nan 0.000 0.404 13 V N -0.423 119.570 119.914 0.132 0.000 2.914 13 V HA 0.892 5.012 4.120 -0.000 0.000 0.314 13 V C -0.767 175.382 176.094 0.090 0.000 1.084 13 V CA -0.871 61.512 62.300 0.137 0.000 0.963 13 V CB 1.884 33.806 31.823 0.165 0.000 1.025 13 V HN 0.989 nan 8.190 nan 0.000 0.432 14 L N 3.271 124.539 121.223 0.075 0.000 2.406 14 L HA 0.859 5.199 4.340 -0.000 0.000 0.270 14 L C -0.133 176.760 176.870 0.037 0.000 0.982 14 L CA -0.400 54.474 54.840 0.057 0.000 0.843 14 L CB 1.387 43.471 42.059 0.041 0.000 1.225 14 L HN 1.129 nan 8.230 nan 0.000 0.412 15 A N 3.017 125.870 122.820 0.055 0.000 2.356 15 A HA 0.992 5.312 4.320 -0.000 0.000 0.323 15 A C -0.353 177.229 177.584 -0.004 0.000 1.119 15 A CA -0.244 51.781 52.037 -0.021 0.000 0.790 15 A CB 1.945 20.924 19.000 -0.035 0.000 1.273 15 A HN 0.756 nan 8.150 nan 0.000 0.452 16 G N 0.684 109.382 108.800 -0.168 0.000 2.703 16 G HA2 0.524 4.484 3.960 -0.000 0.000 0.294 16 G HA3 0.524 4.484 3.960 -0.000 0.000 0.294 16 G C -1.249 173.531 174.900 -0.201 0.000 1.451 16 G CA -0.319 44.754 45.100 -0.045 0.000 0.869 16 G HN 0.908 nan 8.290 nan 0.000 0.516 17 D N -0.690 119.711 120.400 0.002 0.000 2.384 17 D HA 0.295 4.935 4.640 -0.000 0.000 0.244 17 D C 0.400 176.703 176.300 0.005 0.000 1.251 17 D CA -0.072 53.921 54.000 -0.011 0.000 0.961 17 D CB 1.348 42.259 40.800 0.185 0.000 1.116 17 D HN 0.162 nan 8.370 nan 0.000 0.484 18 T N -1.366 113.224 114.554 0.059 0.000 3.044 18 T HA 0.066 4.416 4.350 -0.000 0.000 0.260 18 T C 0.866 175.611 174.700 0.076 0.000 1.019 18 T CA -0.367 61.775 62.100 0.069 0.000 0.921 18 T CB 0.113 69.139 68.868 0.263 0.000 1.053 18 T HN 0.318 nan 8.240 nan 0.000 0.533 19 R N 2.714 123.267 120.500 0.089 0.000 2.441 19 R HA 0.285 4.625 4.340 -0.000 0.000 0.284 19 R C -0.637 175.704 176.300 0.068 0.000 1.070 19 R CA -0.304 55.849 56.100 0.089 0.000 1.047 19 R CB 0.417 30.776 30.300 0.100 0.000 1.016 19 R HN 0.056 nan 8.270 nan 0.000 0.477 20 N N 4.637 123.377 118.700 0.066 0.000 2.346 20 N HA 0.293 5.033 4.740 -0.000 0.000 0.289 20 N C -1.231 174.321 175.510 0.069 0.000 1.027 20 N CA -0.549 52.539 53.050 0.063 0.000 0.864 20 N CB 1.261 39.779 38.487 0.053 0.000 1.370 20 N HN 0.578 nan 8.380 nan 0.000 0.481 21 I N -0.465 120.146 120.570 0.069 0.000 3.108 21 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 21 I C -0.642 175.506 176.117 0.051 0.000 1.095 21 I CA -0.508 60.826 61.300 0.057 0.000 1.000 21 I CB 2.153 40.179 38.000 0.043 0.000 1.229 21 I HN 0.249 nan 8.210 nan 0.000 0.454 22 T N 2.459 117.031 114.554 0.031 0.000 3.170 22 T HA 0.362 4.712 4.350 -0.000 0.000 0.315 22 T C -0.628 174.060 174.700 -0.020 0.000 0.967 22 T CA -0.096 62.017 62.100 0.021 0.000 1.024 22 T CB 0.575 69.472 68.868 0.049 0.000 1.018 22 T HN 0.904 nan 8.240 nan 0.000 0.449 23 D N 1.535 121.883 120.400 -0.087 0.000 4.259 23 D HA -0.237 4.403 4.640 -0.000 0.000 0.150 23 D C 0.420 176.483 176.300 -0.396 0.000 0.731 23 D CA 1.956 55.838 54.000 -0.196 0.000 1.138 23 D CB -0.700 40.084 40.800 -0.028 0.000 0.540 23 D HN 0.715 nan 8.370 nan 0.000 0.507 24 Y N 0.648 120.968 120.300 0.034 0.000 2.531 24 Y HA 0.357 4.907 4.550 0.000 0.000 0.249 24 Y C 0.676 176.599 175.900 0.038 0.000 1.168 24 Y CA 0.064 58.183 58.100 0.033 0.000 1.226 24 Y CB 0.972 39.445 38.460 0.023 0.000 1.177 24 Y HN -0.101 nan 8.280 nan 0.000 0.527 25 S N 0.554 116.324 115.700 0.117 0.000 2.608 25 S HA 0.496 4.966 4.470 -0.000 0.000 0.291 25 S C -0.338 174.308 174.600 0.076 0.000 1.146 25 S CA -0.609 57.651 58.200 0.100 0.000 1.043 25 S CB 1.353 64.605 63.200 0.087 0.000 1.037 25 S HN 0.066 nan 8.310 nan 0.000 0.520 26 I N 3.115 123.732 120.570 0.078 0.000 2.315 26 I HA 0.195 4.365 4.170 -0.000 0.000 0.291 26 I C 0.621 176.780 176.117 0.070 0.000 1.006 26 I CA -0.428 60.917 61.300 0.074 0.000 1.265 26 I CB 1.010 39.057 38.000 0.078 0.000 1.387 26 I HN 0.596 nan 8.210 nan 0.000 0.475 27 N N 3.108 121.849 118.700 0.069 0.000 2.220 27 N HA -0.018 4.722 4.740 -0.000 0.000 0.182 27 N C 0.383 175.933 175.510 0.067 0.000 1.023 27 N CA 0.687 53.776 53.050 0.066 0.000 0.856 27 N CB 0.298 38.825 38.487 0.067 0.000 0.997 27 N HN 0.541 nan 8.380 nan 0.000 0.429 28 S N -1.111 114.632 115.700 0.071 0.000 2.533 28 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 28 S C 0.042 174.700 174.600 0.096 0.000 1.143 28 S CA -0.692 57.556 58.200 0.080 0.000 0.891 28 S CB 1.446 64.687 63.200 0.069 0.000 1.105 28 S HN 0.039 nan 8.310 nan 0.000 0.468 29 R N 1.231 121.805 120.500 0.123 0.000 2.246 29 R HA 0.126 4.466 4.340 -0.000 0.000 0.199 29 R C -0.572 175.870 176.300 0.238 0.000 0.984 29 R CA 0.577 56.770 56.100 0.154 0.000 1.015 29 R CB 0.178 30.563 30.300 0.142 0.000 0.930 29 R HN 0.596 nan 8.270 nan 0.000 0.475 30 Y N 0.946 121.277 120.300 0.053 0.000 2.535 30 Y HA 0.267 4.817 4.550 -0.000 0.000 0.341 30 Y C -1.464 174.447 175.900 0.018 0.000 1.041 30 Y CA -1.442 56.679 58.100 0.036 0.000 1.307 30 Y CB 0.874 39.329 38.460 -0.008 0.000 1.095 30 Y HN -0.182 nan 8.280 nan 0.000 0.534 31 E N 6.815 126.850 120.200 -0.276 0.000 2.460 31 E HA 0.485 4.835 4.350 -0.000 0.000 0.249 31 E C -3.020 173.381 176.600 -0.331 0.000 0.962 31 E CA -2.385 53.859 56.400 -0.259 0.000 0.787 31 E CB 1.258 30.915 29.700 -0.071 0.000 1.341 31 E HN 0.281 nan 8.360 nan 0.000 0.407 32 P HA 0.060 nan 4.420 nan 0.000 0.265 32 P C -0.645 176.358 177.300 -0.495 0.000 1.193 32 P CA 0.236 63.024 63.100 -0.520 0.000 0.765 32 P CB 0.524 31.895 31.700 -0.548 0.000 0.823 33 K N 0.384 120.448 120.400 -0.560 0.000 2.589 33 K HA 0.339 4.659 4.320 -0.000 0.000 0.198 33 K C -0.807 175.460 176.600 -0.554 0.000 1.114 33 K CA -0.309 55.713 56.287 -0.442 0.000 1.070 33 K CB 0.436 32.868 32.500 -0.113 0.000 0.860 33 K HN 0.062 nan 8.250 nan 0.000 0.536 34 V N 2.453 121.872 119.914 -0.825 0.000 2.407 34 V HA 0.509 4.629 4.120 -0.000 0.000 0.291 34 V C -1.355 174.372 176.094 -0.612 0.000 1.018 34 V CA -0.585 61.434 62.300 -0.469 0.000 0.842 34 V CB 0.571 32.252 31.823 -0.237 0.000 0.996 34 V HN 0.188 nan 8.190 nan 0.000 0.426 35 F N 1.798 121.741 119.950 -0.012 0.000 2.579 35 F HA 0.546 5.073 4.527 -0.000 0.000 0.324 35 F C 0.099 175.908 175.800 0.015 0.000 1.058 35 F CA -1.057 56.940 58.000 -0.004 0.000 0.944 35 F CB 1.395 40.389 39.000 -0.010 0.000 1.245 35 F HN 0.377 nan 8.300 nan 0.000 0.477 36 D N 0.295 120.830 120.400 0.226 0.000 2.313 36 D HA 0.222 4.862 4.640 -0.000 0.000 0.239 36 D C -0.010 176.369 176.300 0.132 0.000 1.142 36 D CA -0.221 53.863 54.000 0.140 0.000 0.847 36 D CB 1.089 41.949 40.800 0.099 0.000 1.082 36 D HN 0.555 nan 8.370 nan 0.000 0.480 37 C N 3.465 122.845 119.300 0.133 0.000 2.791 37 C HA 0.617 5.077 4.460 -0.000 0.000 0.270 37 C C 1.133 176.148 174.990 0.041 0.000 1.257 37 C CA 0.335 59.421 59.018 0.112 0.000 1.699 37 C CB -1.413 26.482 27.740 0.258 0.000 1.904 37 C HN 0.898 nan 8.230 nan 0.000 0.603 38 G N 0.926 109.757 108.800 0.053 0.000 2.730 38 G HA2 0.061 4.021 3.960 -0.000 0.000 0.686 38 G HA3 0.061 4.021 3.960 -0.000 0.000 0.686 38 G C -0.316 174.617 174.900 0.055 0.000 1.343 38 G CA -0.048 45.076 45.100 0.040 0.000 0.826 38 G HN 0.216 nan 8.290 nan 0.000 0.582 39 D N -0.377 120.069 120.400 0.076 0.000 3.012 39 D HA -0.196 4.444 4.640 -0.000 0.000 0.222 39 D C 0.790 177.136 176.300 0.076 0.000 1.167 39 D CA 2.109 56.161 54.000 0.086 0.000 0.854 39 D CB -1.353 39.495 40.800 0.080 0.000 1.107 39 D HN 1.365 nan 8.370 nan 0.000 0.421 40 N N -1.028 117.716 118.700 0.072 0.000 2.756 40 N HA -0.228 4.512 4.740 -0.000 0.000 0.248 40 N C -0.945 174.615 175.510 0.083 0.000 1.062 40 N CA 0.801 53.894 53.050 0.072 0.000 0.696 40 N CB -0.791 37.736 38.487 0.067 0.000 0.946 40 N HN 0.429 nan 8.380 nan 0.000 0.548 41 I N 0.883 121.511 120.570 0.095 0.000 2.499 41 I HA 0.371 4.541 4.170 -0.000 0.000 0.288 41 I C 0.150 176.336 176.117 0.115 0.000 1.048 41 I CA -1.002 60.365 61.300 0.112 0.000 1.062 41 I CB 1.927 40.020 38.000 0.154 0.000 1.238 41 I HN -0.141 nan 8.210 nan 0.000 0.426 42 V N 3.901 123.871 119.914 0.093 0.000 2.667 42 V HA 0.756 4.876 4.120 -0.000 0.000 0.308 42 V C -0.431 175.700 176.094 0.061 0.000 1.048 42 V CA -0.613 61.739 62.300 0.087 0.000 0.928 42 V CB 1.914 33.778 31.823 0.069 0.000 1.004 42 V HN 0.874 nan 8.190 nan 0.000 0.444 43 M N 2.971 122.612 119.600 0.068 0.000 2.575 43 M HA 0.777 5.257 4.480 -0.000 0.000 0.284 43 M C -1.271 175.064 176.300 0.058 0.000 1.253 43 M CA -0.238 55.071 55.300 0.016 0.000 0.861 43 M CB 2.424 34.977 32.600 -0.079 0.000 1.733 43 M HN 0.976 nan 8.290 nan 0.000 0.462 44 S N 1.670 117.384 115.700 0.023 0.000 2.562 44 S HA 0.844 5.314 4.470 -0.000 0.000 0.274 44 S C -1.848 172.759 174.600 0.013 0.000 1.160 44 S CA -0.336 57.883 58.200 0.033 0.000 0.933 44 S CB 1.790 64.986 63.200 -0.006 0.000 1.100 44 S HN 0.913 nan 8.310 nan 0.000 0.468 45 A N 4.492 127.326 122.820 0.024 0.000 2.483 45 A HA 0.539 4.859 4.320 -0.000 0.000 0.308 45 A C -0.400 177.210 177.584 0.044 0.000 1.291 45 A CA -0.704 51.339 52.037 0.009 0.000 0.774 45 A CB 0.284 19.251 19.000 -0.054 0.000 1.134 45 A HN 0.781 nan 8.150 nan 0.000 0.471 46 N N 2.100 120.831 118.700 0.052 0.000 2.456 46 N HA 0.622 5.362 4.740 -0.000 0.000 0.288 46 N C 0.547 176.125 175.510 0.113 0.000 1.059 46 N CA 0.870 53.960 53.050 0.066 0.000 0.946 46 N CB 1.509 40.012 38.487 0.026 0.000 1.150 46 N HN 0.834 nan 8.380 nan 0.000 0.479 47 G N 2.690 111.580 108.800 0.149 0.000 2.011 47 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.054 47 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.054 47 G C -1.371 173.725 174.900 0.328 0.000 0.853 47 G CA -0.640 44.596 45.100 0.227 0.000 1.135 47 G HN 0.468 nan 8.290 nan 0.000 0.372 48 F N 4.007 124.087 119.950 0.217 0.000 2.438 48 F HA 0.691 5.218 4.527 0.000 0.000 0.360 48 F C 1.508 177.400 175.800 0.153 0.000 1.118 48 F CA -0.591 57.529 58.000 0.199 0.000 1.164 48 F CB 0.769 39.940 39.000 0.286 0.000 1.131 48 F HN 0.768 nan 8.300 nan 0.000 0.527 49 A N 6.195 129.104 122.820 0.148 0.000 1.884 49 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 49 A C 2.388 179.809 177.584 -0.271 0.000 1.197 49 A CA 2.278 54.291 52.037 -0.039 0.000 0.637 49 A CB -1.320 17.701 19.000 0.036 0.000 0.827 49 A HN 0.971 nan 8.150 nan 0.000 0.450 50 A N -0.324 122.109 122.820 -0.645 0.000 1.892 50 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 50 A C 1.830 179.139 177.584 -0.458 0.000 1.188 50 A CA 2.256 53.933 52.037 -0.600 0.000 0.631 50 A CB -0.776 17.748 19.000 -0.794 0.000 0.822 50 A HN 0.488 nan 8.150 nan 0.000 0.447 51 D N -0.686 119.374 120.400 -0.566 0.000 2.117 51 D HA -0.038 4.602 4.640 -0.000 0.000 0.197 51 D C 2.128 178.394 176.300 -0.057 0.000 0.987 51 D CA 1.405 55.371 54.000 -0.056 0.000 0.829 51 D CB -0.689 40.259 40.800 0.246 0.000 0.961 51 D HN 0.416 nan 8.370 nan 0.000 0.460 52 G N 0.628 109.384 108.800 -0.074 0.000 2.446 52 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 52 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 52 G C 1.385 176.226 174.900 -0.097 0.000 1.168 52 G CA 0.893 45.958 45.100 -0.059 0.000 0.771 52 G HN 0.139 nan 8.290 nan 0.000 0.551 53 D N 0.881 121.222 120.400 -0.098 0.000 2.123 53 D HA -0.047 4.593 4.640 -0.000 0.000 0.196 53 D C 2.836 179.050 176.300 -0.143 0.000 0.992 53 D CA 1.301 55.229 54.000 -0.119 0.000 0.833 53 D CB -0.501 40.233 40.800 -0.109 0.000 0.954 53 D HN 0.285 nan 8.370 nan 0.000 0.455 54 A N 0.531 123.275 122.820 -0.126 0.000 1.865 54 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 54 A C 2.188 179.656 177.584 -0.192 0.000 1.191 54 A CA 1.269 53.248 52.037 -0.097 0.000 0.623 54 A CB -0.976 18.045 19.000 0.035 0.000 0.826 54 A HN 0.247 nan 8.150 nan 0.000 0.444 55 L N -0.041 120.959 121.223 -0.372 0.000 1.971 55 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 55 L C 2.523 179.251 176.870 -0.237 0.000 1.072 55 L CA 2.248 56.794 54.840 -0.491 0.000 0.758 55 L CB -0.656 41.053 42.059 -0.583 0.000 0.889 55 L HN 0.196 nan 8.230 nan 0.000 0.433 56 V N -0.437 119.369 119.914 -0.180 0.000 2.282 56 V HA -0.391 3.729 4.120 -0.000 0.000 0.249 56 V C 2.642 178.684 176.094 -0.087 0.000 1.057 56 V CA 2.256 64.494 62.300 -0.104 0.000 1.032 56 V CB -0.690 31.048 31.823 -0.142 0.000 0.645 56 V HN 0.474 nan 8.190 nan 0.000 0.447 57 K N -0.420 119.898 120.400 -0.136 0.000 2.009 57 K HA -0.206 4.114 4.320 -0.000 0.000 0.210 57 K C 2.446 179.004 176.600 -0.069 0.000 1.049 57 K CA 1.799 58.017 56.287 -0.114 0.000 0.929 57 K CB -0.210 32.226 32.500 -0.106 0.000 0.714 57 K HN 0.353 nan 8.250 nan 0.000 0.440 58 R N -0.605 119.859 120.500 -0.060 0.000 2.105 58 R HA -0.159 4.181 4.340 -0.000 0.000 0.239 58 R C 2.251 178.540 176.300 -0.018 0.000 1.135 58 R CA 1.610 57.689 56.100 -0.034 0.000 0.967 58 R CB -0.351 29.929 30.300 -0.033 0.000 0.861 58 R HN 0.219 nan 8.270 nan 0.000 0.442 59 F N 1.892 121.752 119.950 -0.151 0.000 2.084 59 F HA -0.137 4.390 4.527 0.000 0.000 0.296 59 F C 2.011 177.736 175.800 -0.125 0.000 1.111 59 F CA 1.460 59.370 58.000 -0.150 0.000 1.224 59 F CB -0.096 38.794 39.000 -0.183 0.000 0.991 59 F HN -0.224 nan 8.300 nan 0.000 0.471 60 K N 0.268 120.564 120.400 -0.173 0.000 2.044 60 K HA -0.287 4.033 4.320 -0.000 0.000 0.210 60 K C 2.177 178.603 176.600 -0.290 0.000 1.049 60 K CA 1.722 57.850 56.287 -0.265 0.000 0.927 60 K CB -0.616 31.808 32.500 -0.127 0.000 0.713 60 K HN 0.414 nan 8.250 nan 0.000 0.443 61 N N 0.311 118.911 118.700 -0.167 0.000 2.069 61 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 61 N C 1.732 177.206 175.510 -0.062 0.000 1.031 61 N CA 1.249 54.261 53.050 -0.062 0.000 0.852 61 N CB 0.016 38.518 38.487 0.026 0.000 1.018 61 N HN 0.011 nan 8.380 nan 0.000 0.423 62 S N -0.029 115.568 115.700 -0.172 0.000 2.400 62 S HA -0.086 4.384 4.470 -0.000 0.000 0.232 62 S C 2.015 176.450 174.600 -0.276 0.000 1.025 62 S CA 0.730 58.822 58.200 -0.180 0.000 0.993 62 S CB -0.100 62.955 63.200 -0.241 0.000 0.808 62 S HN 0.189 nan 8.310 nan 0.000 0.478 63 V N 1.372 120.972 119.914 -0.524 0.000 2.307 63 V HA -0.152 3.968 4.120 -0.000 0.000 0.245 63 V C 2.365 178.148 176.094 -0.520 0.000 1.045 63 V CA 1.712 63.672 62.300 -0.567 0.000 1.024 63 V CB -0.491 30.948 31.823 -0.640 0.000 0.651 63 V HN 0.426 nan 8.190 nan 0.000 0.449 64 K N -1.142 118.994 120.400 -0.440 0.000 2.020 64 K HA -0.272 4.048 4.320 -0.000 0.000 0.212 64 K C 1.930 178.129 176.600 -0.669 0.000 1.050 64 K CA 2.466 58.414 56.287 -0.564 0.000 0.929 64 K CB -0.300 31.907 32.500 -0.488 0.000 0.714 64 K HN 0.542 nan 8.250 nan 0.000 0.443 65 W N -0.439 120.672 121.300 -0.316 0.000 2.595 65 W HA -0.101 4.559 4.660 -0.000 0.000 0.257 65 W C 1.940 178.457 176.519 -0.004 0.000 1.267 65 W CA 0.441 57.730 57.345 -0.092 0.000 1.300 65 W CB -0.206 29.261 29.460 0.012 0.000 1.120 65 W HN 0.236 nan 8.180 nan 0.000 0.618 66 Y N 0.205 120.483 120.300 -0.036 0.000 2.163 66 Y HA -0.300 4.250 4.550 0.000 0.000 0.288 66 Y C 2.615 178.552 175.900 0.061 0.000 1.136 66 Y CA 2.186 60.272 58.100 -0.022 0.000 1.147 66 Y CB -0.815 37.554 38.460 -0.151 0.000 0.987 66 Y HN -0.090 nan 8.280 nan 0.000 0.509 67 H N -0.802 118.278 119.070 0.016 0.000 2.290 67 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 67 H C 2.161 177.490 175.328 0.002 0.000 1.087 67 H CA 1.761 57.766 56.048 -0.072 0.000 1.291 67 H CB -1.020 28.643 29.762 -0.164 0.000 1.369 67 H HN 0.294 nan 8.280 nan 0.000 0.492 68 F N 1.673 121.630 119.950 0.011 0.000 2.011 68 F HA -0.170 4.357 4.527 0.000 0.000 0.296 68 F C 1.791 177.592 175.800 0.001 0.000 1.144 68 F CA 1.180 59.138 58.000 -0.071 0.000 1.185 68 F CB -1.021 37.822 39.000 -0.261 0.000 0.961 68 F HN 0.121 nan 8.300 nan 0.000 0.485 69 D N 0.599 121.184 120.400 0.309 0.000 2.413 69 D HA -0.127 4.513 4.640 -0.000 0.000 0.262 69 D C 0.275 176.581 176.300 0.010 0.000 1.254 69 D CA 0.443 54.544 54.000 0.169 0.000 0.942 69 D CB -1.257 39.661 40.800 0.198 0.000 0.937 69 D HN 0.367 nan 8.370 nan 0.000 0.508 70 N N 1.324 119.996 118.700 -0.046 0.000 2.904 70 N HA -0.022 4.718 4.740 -0.000 0.000 0.257 70 N C -0.508 174.974 175.510 -0.046 0.000 1.363 70 N CA -0.302 52.731 53.050 -0.028 0.000 0.856 70 N CB 0.343 38.811 38.487 -0.031 0.000 1.166 70 N HN -0.128 nan 8.380 nan 0.000 0.499 71 D N 0.764 121.138 120.400 -0.042 0.000 2.903 71 D HA -0.233 4.407 4.640 -0.000 0.000 0.228 71 D C 0.130 176.360 176.300 -0.118 0.000 1.178 71 D CA 1.211 55.117 54.000 -0.156 0.000 0.740 71 D CB -0.175 40.513 40.800 -0.186 0.000 1.077 71 D HN 0.628 nan 8.370 nan 0.000 0.419 72 K N 1.312 121.711 120.400 -0.002 0.000 2.401 72 K HA 0.048 4.368 4.320 -0.000 0.000 0.278 72 K C 0.387 177.195 176.600 0.345 0.000 1.018 72 K CA -0.131 56.213 56.287 0.094 0.000 0.981 72 K CB 0.734 33.249 32.500 0.026 0.000 0.933 72 K HN -0.078 nan 8.250 nan 0.000 0.477 73 K N 4.548 125.108 120.400 0.266 0.000 2.339 73 K HA 0.046 4.366 4.320 -0.000 0.000 0.286 73 K C -0.534 176.235 176.600 0.282 0.000 1.050 73 K CA -0.547 55.910 56.287 0.284 0.000 0.956 73 K CB 0.475 33.063 32.500 0.146 0.000 0.990 73 K HN 0.387 nan 8.250 nan 0.000 0.475 74 L N 4.993 126.293 121.223 0.128 0.000 2.385 74 L HA 0.085 4.425 4.340 -0.000 0.000 0.281 74 L C -0.352 176.476 176.870 -0.069 0.000 1.106 74 L CA 0.505 55.204 54.840 -0.234 0.000 0.856 74 L CB 0.446 42.202 42.059 -0.505 0.000 1.186 74 L HN 0.670 nan 8.230 nan 0.000 0.453 75 S N 3.872 119.551 115.700 -0.035 0.000 2.580 75 S HA 0.137 4.607 4.470 -0.000 0.000 0.274 75 S C 1.335 175.926 174.600 -0.014 0.000 1.329 75 S CA -0.558 57.650 58.200 0.014 0.000 1.036 75 S CB 0.758 63.983 63.200 0.042 0.000 0.919 75 S HN 0.681 nan 8.310 nan 0.000 0.515 76 I N 2.208 122.792 120.570 0.023 0.000 2.248 76 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 76 I C 2.317 178.335 176.117 -0.165 0.000 1.107 76 I CA 1.861 63.158 61.300 -0.004 0.000 1.373 76 I CB -0.559 37.506 38.000 0.107 0.000 1.055 76 I HN 0.911 nan 8.210 nan 0.000 0.418 77 N N -0.516 118.135 118.700 -0.081 0.000 2.188 77 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 77 N C 1.668 177.093 175.510 -0.141 0.000 1.018 77 N CA 1.796 54.760 53.050 -0.144 0.000 0.858 77 N CB -0.652 37.888 38.487 0.089 0.000 0.989 77 N HN 0.325 nan 8.380 nan 0.000 0.426 78 S N 1.021 116.669 115.700 -0.085 0.000 2.377 78 S HA 0.166 4.636 4.470 -0.000 0.000 0.223 78 S C 2.301 176.835 174.600 -0.110 0.000 1.030 78 S CA 0.699 58.850 58.200 -0.082 0.000 0.970 78 S CB -0.345 62.800 63.200 -0.092 0.000 0.830 78 S HN 0.623 nan 8.310 nan 0.000 0.473 79 A N 2.132 124.893 122.820 -0.098 0.000 1.892 79 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 79 A C 2.353 179.898 177.584 -0.066 0.000 1.188 79 A CA 1.904 53.972 52.037 0.051 0.000 0.631 79 A CB -1.286 17.809 19.000 0.158 0.000 0.822 79 A HN 0.512 nan 8.150 nan 0.000 0.447 80 A N 0.015 122.705 122.820 -0.217 0.000 1.849 80 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 80 A C 2.186 179.574 177.584 -0.328 0.000 1.202 80 A CA 2.603 54.496 52.037 -0.240 0.000 0.629 80 A CB -0.599 18.017 19.000 -0.640 0.000 0.834 80 A HN 0.517 nan 8.150 nan 0.000 0.447 81 R N 0.582 120.896 120.500 -0.311 0.000 2.159 81 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 81 R C 1.913 178.201 176.300 -0.020 0.000 1.131 81 R CA 1.998 57.963 56.100 -0.225 0.000 0.982 81 R CB -0.968 29.341 30.300 0.015 0.000 0.868 81 R HN 0.794 nan 8.270 nan 0.000 0.453 82 N N -0.241 118.445 118.700 -0.023 0.000 2.039 82 N HA -0.146 4.593 4.740 -0.000 0.000 0.193 82 N C 1.689 177.209 175.510 0.017 0.000 1.044 82 N CA 1.776 54.853 53.050 0.045 0.000 0.847 82 N CB -0.100 38.420 38.487 0.055 0.000 1.030 82 N HN 0.237 nan 8.380 nan 0.000 0.422 83 I N 1.184 121.675 120.570 -0.132 0.000 2.264 83 I HA -0.316 3.854 4.170 -0.000 0.000 0.248 83 I C 2.751 178.677 176.117 -0.319 0.000 1.111 83 I CA 1.113 62.201 61.300 -0.354 0.000 1.382 83 I CB -0.480 37.003 38.000 -0.861 0.000 1.060 83 I HN 0.427 nan 8.210 nan 0.000 0.418 84 Q N 0.822 120.485 119.800 -0.228 0.000 2.077 84 Q HA -0.290 4.050 4.340 -0.000 0.000 0.206 84 Q C 2.115 178.039 176.000 -0.126 0.000 0.989 84 Q CA 2.099 57.828 55.803 -0.123 0.000 0.853 84 Q CB -0.182 28.415 28.738 -0.235 0.000 0.907 84 Q HN 0.558 nan 8.270 nan 0.000 0.418 85 H N 0.062 119.112 119.070 -0.034 0.000 2.353 85 H HA -0.079 4.477 4.556 0.000 0.000 0.300 85 H C 1.970 177.327 175.328 0.048 0.000 1.090 85 H CA 1.804 57.863 56.048 0.018 0.000 1.327 85 H CB -0.023 29.737 29.762 -0.004 0.000 1.383 85 H HN 0.218 nan 8.280 nan 0.000 0.508 86 L N -0.226 121.055 121.223 0.095 0.000 1.989 86 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 86 L C 2.205 179.156 176.870 0.135 0.000 1.071 86 L CA 1.135 56.025 54.840 0.083 0.000 0.749 86 L CB -0.527 41.520 42.059 -0.019 0.000 0.890 86 L HN 0.271 nan 8.230 nan 0.000 0.431 87 L N -1.501 119.758 121.223 0.060 0.000 1.976 87 L HA -0.286 4.054 4.340 -0.000 0.000 0.209 87 L C 2.577 179.521 176.870 0.124 0.000 1.071 87 L CA 1.538 56.453 54.840 0.126 0.000 0.746 87 L CB -0.696 41.387 42.059 0.039 0.000 0.890 87 L HN 0.171 nan 8.230 nan 0.000 0.432 88 Y N 0.869 121.150 120.300 -0.032 0.000 2.497 88 Y HA -0.121 4.429 4.550 0.000 0.000 0.292 88 Y C 2.206 178.059 175.900 -0.079 0.000 1.137 88 Y CA 0.880 58.931 58.100 -0.082 0.000 1.285 88 Y CB -0.383 37.999 38.460 -0.129 0.000 0.991 88 Y HN 0.107 nan 8.280 nan 0.000 0.556 89 G N -0.189 108.697 108.800 0.142 0.000 2.440 89 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 89 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 89 G C 1.416 176.309 174.900 -0.012 0.000 1.154 89 G CA 0.621 45.782 45.100 0.102 0.000 0.767 89 G HN 0.316 nan 8.290 nan 0.000 0.552 90 K N 0.130 120.495 120.400 -0.059 0.000 2.577 90 K HA 0.186 4.506 4.320 -0.000 0.000 0.210 90 K C 1.897 178.375 176.600 -0.203 0.000 1.048 90 K CA -0.435 55.767 56.287 -0.141 0.000 1.188 90 K CB 0.410 32.704 32.500 -0.344 0.000 0.910 90 K HN 0.067 nan 8.250 nan 0.000 0.483 91 R N 0.260 120.483 120.500 -0.462 0.000 2.261 91 R HA -0.133 4.207 4.340 -0.000 0.000 0.236 91 R C 0.300 176.296 176.300 -0.507 0.000 1.141 91 R CA 1.631 57.273 56.100 -0.763 0.000 1.001 91 R CB -0.082 29.265 30.300 -1.589 0.000 0.866 91 R HN 0.093 nan 8.270 nan 0.000 0.468 92 F N -1.452 118.475 119.950 -0.039 0.000 2.668 92 F HA 0.357 4.884 4.527 -0.000 0.000 0.301 92 F C -0.260 175.641 175.800 0.168 0.000 1.106 92 F CA -0.614 57.408 58.000 0.038 0.000 1.289 92 F CB 0.514 39.525 39.000 0.018 0.000 1.006 92 F HN -0.106 nan 8.300 nan 0.000 0.535 93 F N 1.446 121.465 119.950 0.115 0.000 3.092 93 F HA 0.353 4.880 4.527 -0.000 0.000 0.431 93 F C -3.163 172.669 175.800 0.052 0.000 1.096 93 F CA -2.953 55.112 58.000 0.109 0.000 1.220 93 F CB -0.069 38.954 39.000 0.038 0.000 2.714 93 F HN -0.180 nan 8.300 nan 0.000 0.590 94 P HA 0.042 nan 4.420 nan 0.000 0.270 94 P C -0.941 176.416 177.300 0.094 0.000 1.227 94 P CA 0.546 63.703 63.100 0.094 0.000 0.788 94 P CB 0.474 32.251 31.700 0.128 0.000 0.926 95 Y N 0.221 120.582 120.300 0.103 0.000 2.404 95 Y HA 0.153 4.703 4.550 -0.000 0.000 0.344 95 Y C 0.582 176.585 175.900 0.171 0.000 0.995 95 Y CA -0.099 58.073 58.100 0.120 0.000 1.201 95 Y CB 0.188 38.658 38.460 0.015 0.000 1.151 95 Y HN 0.350 nan 8.280 nan 0.000 0.517 96 Y N 5.445 125.941 120.300 0.326 0.000 2.734 96 Y HA 0.340 4.890 4.550 -0.000 0.000 0.353 96 Y C -0.134 175.885 175.900 0.199 0.000 1.244 96 Y CA -0.465 57.732 58.100 0.161 0.000 1.950 96 Y CB -0.506 37.983 38.460 0.047 0.000 2.028 96 Y HN 0.337 nan 8.280 nan 0.000 0.421 97 V N -0.538 119.433 119.914 0.095 0.000 3.188 97 V HA 0.503 4.623 4.120 -0.000 0.000 0.305 97 V C -1.424 174.721 176.094 0.084 0.000 1.232 97 V CA -1.072 61.292 62.300 0.106 0.000 1.043 97 V CB 2.142 34.032 31.823 0.112 0.000 1.068 97 V HN 0.339 nan 8.190 nan 0.000 0.439 98 H N 1.434 120.505 119.070 0.003 0.000 2.646 98 H HA 0.749 5.305 4.556 -0.000 0.000 0.328 98 H C -0.663 174.693 175.328 0.047 0.000 0.998 98 H CA 0.424 56.485 56.048 0.022 0.000 1.225 98 H CB 1.317 31.084 29.762 0.007 0.000 1.457 98 H HN 1.172 nan 8.280 nan 0.000 0.505 99 T N 5.221 120.017 114.554 0.403 0.000 2.918 99 T HA 0.728 5.078 4.350 -0.000 0.000 0.286 99 T C -0.396 174.513 174.700 0.348 0.000 1.026 99 T CA -0.572 61.656 62.100 0.214 0.000 1.031 99 T CB 0.468 69.325 68.868 -0.019 0.000 1.046 99 T HN 0.543 nan 8.240 nan 0.000 0.479 100 I N 4.132 124.811 120.570 0.181 0.000 2.802 100 I HA 0.568 4.738 4.170 -0.000 0.000 0.298 100 I C -0.708 175.483 176.117 0.123 0.000 1.176 100 I CA -1.268 60.152 61.300 0.200 0.000 1.025 100 I CB 2.362 40.410 38.000 0.080 0.000 1.243 100 I HN 0.719 nan 8.210 nan 0.000 0.424 101 I N 1.206 121.875 120.570 0.166 0.000 2.865 101 I HA 1.003 5.173 4.170 -0.000 0.000 0.302 101 I C -1.037 175.160 176.117 0.134 0.000 1.140 101 I CA -0.655 60.700 61.300 0.092 0.000 1.021 101 I CB 2.271 40.283 38.000 0.020 0.000 1.233 101 I HN 0.620 nan 8.210 nan 0.000 0.427 102 A N 2.461 125.341 122.820 0.101 0.000 2.556 102 A HA 1.053 5.373 4.320 -0.000 0.000 0.294 102 A C -0.318 177.324 177.584 0.096 0.000 1.091 102 A CA -0.074 52.024 52.037 0.102 0.000 0.704 102 A CB 1.662 20.705 19.000 0.072 0.000 1.300 102 A HN 1.567 nan 8.150 nan 0.000 0.406 103 G N -0.873 107.980 108.800 0.089 0.000 2.392 103 G HA2 0.509 4.469 3.960 -0.000 0.000 0.260 103 G HA3 0.509 4.469 3.960 -0.000 0.000 0.260 103 G C -1.868 173.071 174.900 0.064 0.000 1.226 103 G CA -0.473 44.675 45.100 0.081 0.000 0.913 103 G HN 0.995 nan 8.290 nan 0.000 0.483 104 L N 1.121 122.385 121.223 0.068 0.000 2.342 104 L HA 0.444 4.784 4.340 -0.000 0.000 0.271 104 L C 0.850 177.765 176.870 0.076 0.000 1.008 104 L CA -0.881 53.991 54.840 0.054 0.000 0.818 104 L CB 2.153 44.241 42.059 0.048 0.000 1.296 104 L HN 0.813 nan 8.230 nan 0.000 0.427 105 D N 1.053 121.497 120.400 0.074 0.000 2.162 105 D HA -0.077 4.563 4.640 -0.000 0.000 0.205 105 D C 1.631 177.974 176.300 0.072 0.000 0.964 105 D CA 1.118 55.173 54.000 0.093 0.000 0.847 105 D CB -0.181 40.677 40.800 0.097 0.000 0.988 105 D HN 0.628 nan 8.370 nan 0.000 0.480 106 G N -0.137 108.687 108.800 0.039 0.000 2.920 106 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.208 106 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.208 106 G C 0.668 175.582 174.900 0.025 0.000 1.159 106 G CA -0.134 44.987 45.100 0.036 0.000 0.784 106 G HN 0.018 nan 8.290 nan 0.000 0.535 107 K N 1.115 121.526 120.400 0.019 0.000 2.237 107 K HA 0.325 4.645 4.320 -0.000 0.000 0.270 107 K C 0.863 177.445 176.600 -0.030 0.000 1.015 107 K CA -0.553 55.732 56.287 -0.004 0.000 0.949 107 K CB 0.812 33.320 32.500 0.013 0.000 0.976 107 K HN 0.045 nan 8.250 nan 0.000 0.472 108 G N 0.181 108.914 108.800 -0.112 0.000 2.491 108 G HA2 0.394 4.354 3.960 -0.000 0.000 0.238 108 G HA3 0.394 4.354 3.960 -0.000 0.000 0.238 108 G C -0.719 174.126 174.900 -0.090 0.000 1.277 108 G CA -0.143 44.861 45.100 -0.159 0.000 0.851 108 G HN 0.582 nan 8.290 nan 0.000 0.573 109 A N 0.705 123.499 122.820 -0.044 0.000 2.520 109 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 109 A C -1.087 176.511 177.584 0.023 0.000 1.051 109 A CA -0.481 51.550 52.037 -0.009 0.000 0.690 109 A CB 2.151 21.207 19.000 0.094 0.000 1.281 109 A HN 1.179 nan 8.150 nan 0.000 0.402 110 V N 1.995 121.881 119.914 -0.046 0.000 2.686 110 V HA 0.560 4.680 4.120 -0.000 0.000 0.306 110 V C -1.528 174.510 176.094 -0.093 0.000 1.065 110 V CA -0.379 61.923 62.300 0.003 0.000 0.894 110 V CB 1.702 33.509 31.823 -0.027 0.000 1.004 110 V HN 0.845 nan 8.190 nan 0.000 0.424 111 Y N 1.987 122.293 120.300 0.011 0.000 2.462 111 Y HA 0.694 5.244 4.550 -0.000 0.000 0.346 111 Y C 0.311 176.176 175.900 -0.059 0.000 0.976 111 Y CA -0.502 57.571 58.100 -0.046 0.000 1.044 111 Y CB 2.560 41.021 38.460 0.001 0.000 1.230 111 Y HN 0.674 nan 8.280 nan 0.000 0.455 112 S N 2.090 117.756 115.700 -0.057 0.000 2.536 112 S HA 0.826 5.296 4.470 -0.000 0.000 0.287 112 S C -1.516 172.978 174.600 -0.177 0.000 1.101 112 S CA -0.707 57.525 58.200 0.054 0.000 0.950 112 S CB 1.171 64.476 63.200 0.176 0.000 1.056 112 S HN 0.335 nan 8.310 nan 0.000 0.481 113 F N 1.302 121.365 119.950 0.189 0.000 2.561 113 F HA 0.561 5.088 4.527 -0.000 0.000 0.321 113 F C 0.313 176.062 175.800 -0.085 0.000 1.065 113 F CA -0.987 57.065 58.000 0.086 0.000 0.934 113 F CB 1.192 40.225 39.000 0.056 0.000 1.215 113 F HN 0.737 nan 8.300 nan 0.000 0.471 114 D N 2.909 123.354 120.400 0.075 0.000 2.283 114 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 114 D C -1.773 174.528 176.300 0.002 0.000 1.072 114 D CA -2.495 51.454 54.000 -0.085 0.000 0.929 114 D CB 1.507 42.278 40.800 -0.047 0.000 1.182 114 D HN 0.150 nan 8.370 nan 0.000 0.433 115 P HA -0.151 nan 4.420 nan 0.000 0.220 115 P C 0.966 178.276 177.300 0.016 0.000 1.144 115 P CA 1.091 64.171 63.100 -0.034 0.000 0.800 115 P CB -0.074 31.536 31.700 -0.150 0.000 0.772 116 V N -5.439 114.481 119.914 0.009 0.000 2.982 116 V HA 0.742 4.862 4.120 -0.000 0.000 0.368 116 V C 1.183 177.353 176.094 0.126 0.000 1.350 116 V CA 0.167 62.468 62.300 0.001 0.000 1.251 116 V CB -0.201 31.545 31.823 -0.129 0.000 1.284 116 V HN 0.294 nan 8.190 nan 0.000 0.533 117 G N 0.260 109.165 108.800 0.175 0.000 2.424 117 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.207 117 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.207 117 G C 0.522 175.620 174.900 0.330 0.000 1.061 117 G CA 0.150 45.406 45.100 0.260 0.000 0.657 117 G HN 1.255 nan 8.290 nan 0.000 0.508 118 S N 1.340 117.178 115.700 0.230 0.000 2.702 118 S HA 0.411 4.880 4.470 -0.000 0.000 0.314 118 S C 0.040 174.753 174.600 0.188 0.000 1.244 118 S CA 0.860 59.166 58.200 0.177 0.000 1.058 118 S CB -0.448 62.792 63.200 0.066 0.000 0.783 118 S HN 1.658 nan 8.310 nan 0.000 0.503 119 Y N 1.536 121.772 120.300 -0.108 0.000 2.615 119 Y HA 0.876 5.426 4.550 -0.000 0.000 0.341 119 Y C -0.652 175.127 175.900 -0.201 0.000 1.089 119 Y CA -1.237 56.660 58.100 -0.339 0.000 1.049 119 Y CB 1.351 39.378 38.460 -0.722 0.000 1.296 119 Y HN 0.531 nan 8.280 nan 0.000 0.470 120 E N 0.954 120.959 120.200 -0.326 0.000 2.390 120 E HA 0.349 4.699 4.350 -0.000 0.000 0.280 120 E C -1.800 174.617 176.600 -0.306 0.000 0.992 120 E CA -0.912 55.288 56.400 -0.333 0.000 0.790 120 E CB 2.082 31.632 29.700 -0.250 0.000 1.248 120 E HN 0.736 nan 8.360 nan 0.000 0.447 121 R N 1.794 122.018 120.500 -0.460 0.000 2.404 121 R HA 0.480 4.820 4.340 -0.000 0.000 0.291 121 R C -0.692 175.367 176.300 -0.401 0.000 1.025 121 R CA -0.013 55.624 56.100 -0.771 0.000 0.991 121 R CB 0.789 30.554 30.300 -0.892 0.000 1.053 121 R HN 0.598 nan 8.270 nan 0.000 0.479 122 E N 1.622 121.627 120.200 -0.324 0.000 2.429 122 E HA 0.062 4.412 4.350 -0.000 0.000 0.276 122 E C -0.429 176.097 176.600 -0.125 0.000 0.953 122 E CA -0.785 55.505 56.400 -0.182 0.000 0.787 122 E CB 1.866 31.490 29.700 -0.126 0.000 1.307 122 E HN 0.451 nan 8.360 nan 0.000 0.458 123 Q N -0.175 119.579 119.800 -0.077 0.000 2.123 123 Q HA 0.032 4.372 4.340 -0.000 0.000 0.199 123 Q C 0.117 176.117 176.000 -0.000 0.000 0.966 123 Q CA 1.062 56.859 55.803 -0.010 0.000 0.845 123 Q CB 0.053 28.780 28.738 -0.018 0.000 0.907 123 Q HN 0.592 nan 8.270 nan 0.000 0.439 124 C N -2.808 116.478 119.300 -0.022 0.000 3.292 124 C HA 0.878 5.338 4.460 -0.000 0.000 0.338 124 C C -1.566 173.415 174.990 -0.014 0.000 1.323 124 C CA -1.426 57.586 59.018 -0.010 0.000 1.232 124 C CB 1.520 29.259 27.740 -0.001 0.000 1.517 124 C HN 0.341 nan 8.230 nan 0.000 0.470 125 R N 0.999 121.497 120.500 -0.003 0.000 2.736 125 R HA 0.703 5.043 4.340 -0.000 0.000 0.250 125 R C -1.430 174.859 176.300 -0.017 0.000 1.098 125 R CA 0.607 56.707 56.100 -0.001 0.000 0.978 125 R CB 0.780 31.090 30.300 0.016 0.000 1.263 125 R HN 2.297 nan 8.270 nan 0.000 0.460 126 A N 1.851 124.653 122.820 -0.031 0.000 2.340 126 A HA 0.919 5.239 4.320 -0.000 0.000 0.331 126 A C -0.502 177.006 177.584 -0.127 0.000 1.140 126 A CA -0.278 51.717 52.037 -0.071 0.000 0.801 126 A CB 1.705 20.661 19.000 -0.073 0.000 1.234 126 A HN 0.982 nan 8.150 nan 0.000 0.469 127 G N -0.824 107.845 108.800 -0.218 0.000 2.659 127 G HA2 0.830 4.790 3.960 -0.000 0.000 0.296 127 G HA3 0.830 4.790 3.960 -0.000 0.000 0.296 127 G C -0.040 174.762 174.900 -0.165 0.000 1.369 127 G CA 0.073 44.965 45.100 -0.347 0.000 0.937 127 G HN 2.308 nan 8.290 nan 0.000 0.485 128 G N -0.631 108.139 108.800 -0.050 0.000 2.384 128 G HA2 0.390 4.350 3.960 -0.000 0.000 0.204 128 G HA3 0.390 4.350 3.960 -0.000 0.000 0.204 128 G C 1.128 175.999 174.900 -0.048 0.000 1.237 128 G CA 0.777 45.861 45.100 -0.026 0.000 1.060 128 G HN 1.901 nan 8.290 nan 0.000 0.514 129 A N -0.431 122.317 122.820 -0.120 0.000 1.841 129 A HA 0.455 4.775 4.320 -0.000 0.000 0.214 129 A C 2.686 180.060 177.584 -0.351 0.000 1.195 129 A CA 3.324 55.218 52.037 -0.238 0.000 0.611 129 A CB -0.996 17.761 19.000 -0.405 0.000 0.835 129 A HN 2.415 nan 8.150 nan 0.000 0.443 130 A N -0.493 122.056 122.820 -0.453 0.000 2.265 130 A HA 0.500 4.820 4.320 -0.000 0.000 0.213 130 A C 1.943 179.431 177.584 -0.159 0.000 1.255 130 A CA 1.093 52.958 52.037 -0.287 0.000 0.862 130 A CB -0.899 17.926 19.000 -0.292 0.000 0.852 130 A HN 0.889 nan 8.150 nan 0.000 0.484 131 A N 0.780 123.530 122.820 -0.117 0.000 1.865 131 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 131 A C 2.461 180.026 177.584 -0.032 0.000 1.191 131 A CA 2.167 54.164 52.037 -0.067 0.000 0.623 131 A CB -1.074 17.916 19.000 -0.018 0.000 0.826 131 A HN 1.055 nan 8.150 nan 0.000 0.444 132 S N -0.740 114.956 115.700 -0.008 0.000 2.465 132 S HA -0.074 4.396 4.470 -0.000 0.000 0.241 132 S C 1.491 176.094 174.600 0.004 0.000 1.000 132 S CA 1.532 59.737 58.200 0.009 0.000 0.964 132 S CB -0.377 62.839 63.200 0.025 0.000 0.763 132 S HN 0.260 nan 8.310 nan 0.000 0.512 133 L N 0.943 122.157 121.223 -0.014 0.000 2.130 133 L HA 0.358 4.698 4.340 -0.000 0.000 0.200 133 L C 2.427 179.281 176.870 -0.027 0.000 1.075 133 L CA 1.122 55.948 54.840 -0.023 0.000 0.768 133 L CB -0.606 41.430 42.059 -0.039 0.000 0.933 133 L HN 0.255 nan 8.230 nan 0.000 0.451 134 I N -1.496 119.041 120.570 -0.055 0.000 2.315 134 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 134 I C 2.413 178.560 176.117 0.050 0.000 1.117 134 I CA 0.687 61.975 61.300 -0.021 0.000 1.404 134 I CB -0.312 37.611 38.000 -0.128 0.000 1.071 134 I HN 0.265 nan 8.210 nan 0.000 0.419 135 M N 0.642 120.252 119.600 0.017 0.000 2.082 135 M HA -0.136 4.344 4.480 -0.000 0.000 0.258 135 M C -0.183 176.145 176.300 0.046 0.000 1.069 135 M CA 2.354 57.669 55.300 0.025 0.000 1.102 135 M CB -2.247 30.361 32.600 0.014 0.000 1.336 135 M HN 0.042 nan 8.290 nan 0.000 0.404 136 P HA -0.164 nan 4.420 nan 0.000 0.216 136 P C 1.623 178.998 177.300 0.126 0.000 1.153 136 P CA 1.011 64.151 63.100 0.068 0.000 0.848 136 P CB -0.399 31.337 31.700 0.060 0.000 0.787 137 F N 0.438 120.370 119.950 -0.029 0.000 2.091 137 F HA -0.200 4.327 4.527 0.000 0.000 0.299 137 F C 1.780 177.569 175.800 -0.018 0.000 1.103 137 F CA 1.429 59.414 58.000 -0.026 0.000 1.228 137 F CB -1.133 37.846 39.000 -0.036 0.000 0.984 137 F HN -0.235 nan 8.300 nan 0.000 0.477 138 L N 0.482 121.680 121.223 -0.042 0.000 2.056 138 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 138 L C 2.272 179.068 176.870 -0.122 0.000 1.078 138 L CA 1.710 56.454 54.840 -0.161 0.000 0.749 138 L CB -1.580 40.441 42.059 -0.063 0.000 0.901 138 L HN 0.164 nan 8.230 nan 0.000 0.433 139 D N -0.938 119.428 120.400 -0.056 0.000 2.221 139 D HA -0.211 4.429 4.640 -0.000 0.000 0.204 139 D C 1.862 178.125 176.300 -0.061 0.000 0.982 139 D CA 1.016 54.987 54.000 -0.049 0.000 0.857 139 D CB 0.094 40.881 40.800 -0.023 0.000 0.934 139 D HN 0.513 nan 8.370 nan 0.000 0.475 140 N N 0.047 118.707 118.700 -0.068 0.000 2.333 140 N HA -0.091 4.649 4.740 -0.000 0.000 0.183 140 N C 1.523 176.956 175.510 -0.127 0.000 1.030 140 N CA 0.353 53.366 53.050 -0.062 0.000 0.867 140 N CB 0.355 38.847 38.487 0.007 0.000 1.027 140 N HN -0.045 nan 8.380 nan 0.000 0.435 141 Q N 0.421 120.054 119.800 -0.277 0.000 2.378 141 Q HA 0.059 4.399 4.340 -0.000 0.000 0.205 141 Q C 1.845 177.712 176.000 -0.222 0.000 0.954 141 Q CA 0.508 56.113 55.803 -0.330 0.000 0.901 141 Q CB 0.452 28.754 28.738 -0.727 0.000 0.981 141 Q HN 0.297 nan 8.270 nan 0.000 0.483 142 V N 0.602 120.405 119.914 -0.184 0.000 2.806 142 V HA 0.050 4.170 4.120 -0.000 0.000 0.239 142 V C 0.175 176.229 176.094 -0.067 0.000 1.113 142 V CA 0.388 62.636 62.300 -0.086 0.000 1.137 142 V CB 0.165 31.952 31.823 -0.059 0.000 0.865 142 V HN 0.190 nan 8.190 nan 0.000 0.482 143 N N 2.249 120.898 118.700 -0.084 0.000 2.521 143 N HA 0.232 4.972 4.740 -0.000 0.000 0.236 143 N C -0.101 175.359 175.510 -0.082 0.000 1.067 143 N CA 0.005 53.001 53.050 -0.090 0.000 0.939 143 N CB 0.485 38.922 38.487 -0.083 0.000 1.201 143 N HN 0.426 nan 8.380 nan 0.000 0.511 144 K N 1.184 121.554 120.400 -0.049 0.000 2.622 144 K HA -0.277 4.043 4.320 -0.000 0.000 0.263 144 K C -1.179 175.445 176.600 0.041 0.000 1.317 144 K CA 0.978 57.266 56.287 0.002 0.000 1.036 144 K CB 0.091 32.609 32.500 0.031 0.000 0.858 144 K HN 0.310 nan 8.250 nan 0.000 0.892 145 Y N 1.553 121.853 120.300 -0.001 0.000 2.341 145 Y HA 0.365 4.915 4.550 -0.000 0.000 0.338 145 Y C -0.059 175.865 175.900 0.040 0.000 0.965 145 Y CA -1.355 56.748 58.100 0.005 0.000 1.108 145 Y CB 0.989 39.447 38.460 -0.004 0.000 1.180 145 Y HN 0.407 nan 8.280 nan 0.000 0.458 146 L N 3.807 125.231 121.223 0.335 0.000 2.473 146 L HA 0.255 4.595 4.340 -0.000 0.000 0.268 146 L C 0.807 177.770 176.870 0.154 0.000 1.215 146 L CA -0.319 54.623 54.840 0.171 0.000 0.823 146 L CB 0.210 42.360 42.059 0.152 0.000 1.099 146 L HN 0.645 nan 8.230 nan 0.000 0.483 147 S N 0.342 116.102 115.700 0.101 0.000 2.652 147 S HA 0.179 4.649 4.470 -0.000 0.000 0.270 147 S C 0.892 175.438 174.600 -0.090 0.000 1.243 147 S CA -0.456 57.764 58.200 0.033 0.000 0.999 147 S CB 1.761 64.947 63.200 -0.024 0.000 0.973 147 S HN 0.507 nan 8.310 nan 0.000 0.544 148 V N 1.243 120.825 119.914 -0.553 0.000 2.324 148 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 148 V C 2.235 178.143 176.094 -0.311 0.000 1.060 148 V CA 2.718 64.465 62.300 -0.922 0.000 1.042 148 V CB -1.252 29.904 31.823 -1.112 0.000 0.650 148 V HN 0.961 nan 8.190 nan 0.000 0.450 149 E N 0.186 120.262 120.200 -0.207 0.000 2.049 149 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 149 E C 2.176 178.746 176.600 -0.051 0.000 1.007 149 E CA 2.050 58.389 56.400 -0.101 0.000 0.809 149 E CB -0.338 29.317 29.700 -0.074 0.000 0.749 149 E HN 0.812 nan 8.360 nan 0.000 0.450 150 E N -0.028 120.156 120.200 -0.028 0.000 2.106 150 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 150 E C 1.893 178.507 176.600 0.023 0.000 0.984 150 E CA 0.847 57.249 56.400 0.004 0.000 0.806 150 E CB 0.060 29.772 29.700 0.020 0.000 0.750 150 E HN 0.056 nan 8.360 nan 0.000 0.458 151 V N 0.840 120.783 119.914 0.048 0.000 2.343 151 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 151 V C 2.247 178.382 176.094 0.068 0.000 1.051 151 V CA 1.666 64.022 62.300 0.093 0.000 1.036 151 V CB -0.370 31.585 31.823 0.221 0.000 0.654 151 V HN 0.385 nan 8.190 nan 0.000 0.451 152 I N -0.630 119.957 120.570 0.028 0.000 2.315 152 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 152 I C 2.548 178.663 176.117 -0.004 0.000 1.117 152 I CA 1.492 62.804 61.300 0.021 0.000 1.404 152 I CB -0.396 37.608 38.000 0.007 0.000 1.071 152 I HN 0.318 nan 8.210 nan 0.000 0.419 153 K N 0.870 121.264 120.400 -0.011 0.000 1.991 153 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 153 K C 2.092 178.721 176.600 0.048 0.000 1.049 153 K CA 1.438 57.719 56.287 -0.010 0.000 0.932 153 K CB -0.349 32.153 32.500 0.002 0.000 0.717 153 K HN 0.254 nan 8.250 nan 0.000 0.441 154 L N 0.804 122.069 121.223 0.071 0.000 2.013 154 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 154 L C 2.468 179.451 176.870 0.188 0.000 1.073 154 L CA 1.116 56.031 54.840 0.126 0.000 0.753 154 L CB -0.765 41.303 42.059 0.015 0.000 0.890 154 L HN 0.036 nan 8.230 nan 0.000 0.432 155 V N -0.076 119.933 119.914 0.157 0.000 2.252 155 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 155 V C 2.672 178.947 176.094 0.302 0.000 1.056 155 V CA 2.009 64.459 62.300 0.250 0.000 1.022 155 V CB -0.640 31.299 31.823 0.194 0.000 0.641 155 V HN 0.422 nan 8.190 nan 0.000 0.445 156 R N -0.277 120.296 120.500 0.122 0.000 2.091 156 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 156 R C 2.078 178.438 176.300 0.099 0.000 1.136 156 R CA 1.853 57.981 56.100 0.048 0.000 0.959 156 R CB -0.466 29.738 30.300 -0.160 0.000 0.856 156 R HN 0.562 nan 8.270 nan 0.000 0.437 157 D N -0.121 120.343 120.400 0.107 0.000 2.103 157 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 157 D C 1.970 178.293 176.300 0.038 0.000 0.978 157 D CA 1.174 55.216 54.000 0.071 0.000 0.829 157 D CB -0.269 40.602 40.800 0.118 0.000 0.981 157 D HN 0.013 nan 8.370 nan 0.000 0.464 158 S N 0.206 115.995 115.700 0.149 0.000 2.387 158 S HA -0.165 4.305 4.470 -0.000 0.000 0.230 158 S C 1.825 176.326 174.600 -0.164 0.000 1.035 158 S CA 0.851 59.063 58.200 0.020 0.000 1.014 158 S CB -0.376 62.876 63.200 0.086 0.000 0.836 158 S HN 0.216 nan 8.310 nan 0.000 0.466 159 F N 1.868 121.822 119.950 0.007 0.000 2.163 159 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 159 F C 2.954 178.738 175.800 -0.027 0.000 1.094 159 F CA 1.399 59.392 58.000 -0.011 0.000 1.290 159 F CB -1.008 37.986 39.000 -0.010 0.000 1.017 159 F HN 0.262 nan 8.300 nan 0.000 0.483 160 T N -3.278 111.341 114.554 0.108 0.000 2.777 160 T HA -0.145 4.205 4.350 -0.000 0.000 0.266 160 T C 2.146 176.838 174.700 -0.013 0.000 1.040 160 T CA 1.470 63.594 62.100 0.041 0.000 1.141 160 T CB -0.792 68.081 68.868 0.009 0.000 0.868 160 T HN 0.100 nan 8.240 nan 0.000 0.444 161 S N 2.140 117.798 115.700 -0.070 0.000 2.356 161 S HA 0.049 4.519 4.470 -0.000 0.000 0.223 161 S C 2.688 177.242 174.600 -0.076 0.000 1.032 161 S CA 1.061 59.197 58.200 -0.107 0.000 1.005 161 S CB -0.969 62.107 63.200 -0.207 0.000 0.867 161 S HN 0.759 nan 8.310 nan 0.000 0.449 162 A N 1.359 124.119 122.820 -0.100 0.000 1.917 162 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 162 A C 2.298 179.891 177.584 0.015 0.000 1.182 162 A CA 2.176 54.166 52.037 -0.078 0.000 0.633 162 A CB -1.388 17.491 19.000 -0.201 0.000 0.819 162 A HN 0.509 nan 8.150 nan 0.000 0.448 163 T N -0.156 114.420 114.554 0.037 0.000 2.915 163 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 163 T C 1.731 176.464 174.700 0.055 0.000 1.071 163 T CA 1.321 63.464 62.100 0.072 0.000 1.132 163 T CB -0.160 68.755 68.868 0.079 0.000 0.878 163 T HN 0.474 nan 8.240 nan 0.000 0.479 164 E N 1.154 121.369 120.200 0.026 0.000 2.072 164 E HA -0.009 4.341 4.350 -0.000 0.000 0.191 164 E C 2.284 178.896 176.600 0.019 0.000 0.985 164 E CA 0.870 57.278 56.400 0.013 0.000 0.801 164 E CB -0.016 29.677 29.700 -0.011 0.000 0.750 164 E HN 0.263 nan 8.360 nan 0.000 0.452 165 R N -0.267 120.248 120.500 0.024 0.000 2.290 165 R HA 0.132 4.472 4.340 -0.000 0.000 0.197 165 R C 0.250 176.578 176.300 0.047 0.000 0.913 165 R CA 0.101 56.216 56.100 0.025 0.000 1.040 165 R CB -0.174 30.133 30.300 0.011 0.000 0.992 165 R HN 0.195 nan 8.270 nan 0.000 0.500 166 H N 0.235 119.304 119.070 -0.001 0.000 2.489 166 H HA 0.205 4.761 4.556 0.000 0.000 0.343 166 H C 1.511 176.854 175.328 0.026 0.000 1.086 166 H CA -0.327 55.727 56.048 0.009 0.000 1.198 166 H CB 1.225 30.986 29.762 -0.000 0.000 1.490 166 H HN -0.049 nan 8.280 nan 0.000 0.504 167 I N 0.640 121.216 120.570 0.011 0.000 2.928 167 I HA -0.059 4.111 4.170 -0.000 0.000 0.266 167 I C 1.185 177.391 176.117 0.148 0.000 1.234 167 I CA 0.920 62.264 61.300 0.074 0.000 1.483 167 I CB 0.035 38.061 38.000 0.043 0.000 1.097 167 I HN 0.557 nan 8.210 nan 0.000 0.455 168 Q N 1.082 121.064 119.800 0.305 0.000 2.354 168 Q HA 0.193 4.533 4.340 -0.000 0.000 0.203 168 Q C 0.382 176.483 176.000 0.168 0.000 0.933 168 Q CA 0.313 56.256 55.803 0.234 0.000 0.901 168 Q CB 0.632 29.531 28.738 0.268 0.000 1.007 168 Q HN 0.407 nan 8.270 nan 0.000 0.495 169 V N 0.491 120.513 119.914 0.180 0.000 2.465 169 V HA 0.689 4.809 4.120 -0.000 0.000 0.279 169 V C 0.480 176.653 176.094 0.132 0.000 1.045 169 V CA 0.193 62.567 62.300 0.123 0.000 0.938 169 V CB 1.019 32.886 31.823 0.073 0.000 0.986 169 V HN 0.429 nan 8.190 nan 0.000 0.467 170 G N 2.588 111.468 108.800 0.133 0.000 2.345 170 G HA2 0.417 4.377 3.960 -0.000 0.000 0.285 170 G HA3 0.417 4.377 3.960 -0.000 0.000 0.285 170 G C -0.662 174.302 174.900 0.107 0.000 1.297 170 G CA 0.279 45.447 45.100 0.114 0.000 0.875 170 G HN 0.520 nan 8.290 nan 0.000 0.506 171 D N -1.538 118.918 120.400 0.093 0.000 3.884 171 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 171 D C 0.873 177.236 176.300 0.106 0.000 1.191 171 D CA 3.593 57.658 54.000 0.107 0.000 2.350 171 D CB -1.441 39.440 40.800 0.134 0.000 1.204 171 D HN 1.959 nan 8.370 nan 0.000 0.432 172 G N -0.489 108.372 108.800 0.103 0.000 2.673 172 G HA2 0.547 4.507 3.960 -0.000 0.000 0.292 172 G HA3 0.547 4.507 3.960 -0.000 0.000 0.292 172 G C -2.186 172.682 174.900 -0.052 0.000 1.450 172 G CA -0.267 44.845 45.100 0.020 0.000 0.837 172 G HN 0.320 nan 8.290 nan 0.000 0.505 173 L N 0.155 121.211 121.223 -0.279 0.000 2.381 173 L HA 0.846 5.186 4.340 -0.000 0.000 0.274 173 L C -0.522 176.268 176.870 -0.133 0.000 0.988 173 L CA -0.781 53.879 54.840 -0.300 0.000 0.824 173 L CB 2.022 43.842 42.059 -0.398 0.000 1.263 173 L HN 0.666 nan 8.230 nan 0.000 0.410 174 E N 4.998 125.184 120.200 -0.025 0.000 2.199 174 E HA 0.600 4.950 4.350 -0.000 0.000 0.265 174 E C -1.498 175.088 176.600 -0.023 0.000 0.882 174 E CA -0.507 55.965 56.400 0.119 0.000 0.759 174 E CB 1.275 31.078 29.700 0.171 0.000 1.148 174 E HN 0.677 nan 8.360 nan 0.000 0.412 175 I N 4.405 124.985 120.570 0.016 0.000 2.441 175 I HA 0.314 4.484 4.170 -0.000 0.000 0.295 175 I C -0.942 175.190 176.117 0.026 0.000 0.994 175 I CA -1.149 60.159 61.300 0.014 0.000 1.144 175 I CB 1.354 39.391 38.000 0.062 0.000 1.314 175 I HN 0.405 nan 8.210 nan 0.000 0.445 176 L N 6.982 128.220 121.223 0.025 0.000 2.298 176 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 176 L C -0.489 176.418 176.870 0.061 0.000 1.013 176 L CA -0.152 54.707 54.840 0.033 0.000 0.824 176 L CB 1.239 43.310 42.059 0.019 0.000 1.221 176 L HN 0.375 nan 8.230 nan 0.000 0.418 177 I N 4.205 124.813 120.570 0.064 0.000 2.353 177 I HA 0.449 4.619 4.170 -0.000 0.000 0.293 177 I C -0.306 175.866 176.117 0.092 0.000 0.992 177 I CA -0.397 60.957 61.300 0.090 0.000 1.268 177 I CB 1.614 39.646 38.000 0.054 0.000 1.387 177 I HN 0.122 nan 8.210 nan 0.000 0.478 178 V N 5.007 124.999 119.914 0.129 0.000 2.444 178 V HA 0.772 4.892 4.120 -0.000 0.000 0.294 178 V C -0.010 176.164 176.094 0.134 0.000 1.022 178 V CA -0.456 61.910 62.300 0.110 0.000 0.850 178 V CB 1.467 33.346 31.823 0.093 0.000 0.992 178 V HN 0.923 nan 8.190 nan 0.000 0.426 179 T N 0.931 115.545 114.554 0.101 0.000 2.841 179 T HA 0.589 4.939 4.350 -0.000 0.000 0.296 179 T C -0.334 174.407 174.700 0.069 0.000 1.166 179 T CA -1.151 61.009 62.100 0.100 0.000 1.007 179 T CB 1.931 70.853 68.868 0.089 0.000 1.253 179 T HN 0.744 nan 8.240 nan 0.000 0.511 183 G N -0.119 108.703 108.800 0.038 0.000 2.341 183 G HA2 0.081 4.041 3.960 -0.000 0.000 0.196 183 G HA3 0.081 4.041 3.960 -0.000 0.000 0.196 183 G C -1.585 173.343 174.900 0.045 0.000 1.231 183 G CA -0.234 44.889 45.100 0.038 0.000 1.155 183 G HN 0.309 nan 8.290 nan 0.000 0.529 184 V N 1.222 121.161 119.914 0.041 0.000 2.525 184 V HA 0.727 4.847 4.120 -0.000 0.000 0.299 184 V C 0.250 176.364 176.094 0.033 0.000 1.034 184 V CA -0.498 61.829 62.300 0.045 0.000 0.863 184 V CB 1.577 33.430 31.823 0.050 0.000 0.999 184 V HN 0.898 nan 8.190 nan 0.000 0.423 185 R N 3.664 124.182 120.500 0.031 0.000 2.589 185 R HA 0.651 4.991 4.340 -0.000 0.000 0.293 185 R C -0.780 175.532 176.300 0.019 0.000 0.963 185 R CA -0.805 55.306 56.100 0.019 0.000 0.905 185 R CB 1.622 31.929 30.300 0.011 0.000 1.144 185 R HN 0.608 nan 8.270 nan 0.000 0.459 186 K N 2.060 122.466 120.400 0.009 0.000 2.244 186 K HA 0.255 4.575 4.320 -0.000 0.000 0.260 186 K C -1.073 175.524 176.600 -0.006 0.000 0.951 186 K CA -0.431 55.861 56.287 0.009 0.000 0.826 186 K CB 1.827 34.331 32.500 0.007 0.000 1.108 186 K HN 0.504 nan 8.250 nan 0.000 0.433 187 E N 2.242 122.441 120.200 -0.002 0.000 2.238 187 E HA 0.352 4.702 4.350 -0.000 0.000 0.267 187 E C -1.595 174.953 176.600 -0.087 0.000 0.887 187 E CA -0.829 55.522 56.400 -0.081 0.000 0.769 187 E CB 1.753 31.438 29.700 -0.026 0.000 1.187 187 E HN 0.297 nan 8.360 nan 0.000 0.416 188 F N 2.871 122.527 119.950 -0.490 0.000 2.547 188 F HA 0.483 5.010 4.527 -0.000 0.000 0.316 188 F C -1.817 173.605 175.800 -0.630 0.000 1.121 188 F CA -0.507 57.259 58.000 -0.390 0.000 0.911 188 F CB 1.025 39.894 39.000 -0.218 0.000 1.179 188 F HN 0.385 nan 8.300 nan 0.000 0.443 189 Y N 3.457 123.245 120.300 -0.852 0.000 2.492 189 Y HA 0.355 4.905 4.550 -0.000 0.000 0.346 189 Y C -0.084 175.296 175.900 -0.866 0.000 0.997 189 Y CA -1.150 56.550 58.100 -0.666 0.000 1.025 189 Y CB 1.583 39.849 38.460 -0.323 0.000 1.263 189 Y HN 0.442 nan 8.280 nan 0.000 0.454 190 E N 3.025 123.004 120.200 -0.368 0.000 2.390 190 E HA 0.349 4.699 4.350 -0.000 0.000 0.261 190 E C -0.794 175.739 176.600 -0.113 0.000 1.076 190 E CA 0.089 56.352 56.400 -0.228 0.000 0.905 190 E CB 1.116 30.777 29.700 -0.066 0.000 0.984 190 E HN 0.544 nan 8.360 nan 0.000 0.427 191 L N 1.207 122.398 121.223 -0.054 0.000 2.277 191 L HA 0.398 4.738 4.340 -0.000 0.000 0.254 191 L C 0.069 176.955 176.870 0.026 0.000 1.044 191 L CA -1.066 53.773 54.840 -0.001 0.000 0.842 191 L CB 1.526 43.601 42.059 0.027 0.000 1.422 191 L HN 0.240 nan 8.230 nan 0.000 0.422 192 K N 0.517 120.939 120.400 0.037 0.000 2.412 192 K HA 0.126 4.446 4.320 -0.000 0.000 0.281 192 K C 0.176 176.808 176.600 0.054 0.000 1.027 192 K CA 0.156 56.467 56.287 0.040 0.000 0.989 192 K CB 0.618 33.141 32.500 0.037 0.000 0.935 192 K HN 0.381 nan 8.250 nan 0.000 0.475 193 R N 1.810 122.341 120.500 0.052 0.000 2.426 193 R HA -0.002 4.338 4.340 -0.000 0.000 0.263 193 R C -0.000 176.335 176.300 0.059 0.000 0.961 193 R CA -0.099 56.038 56.100 0.061 0.000 1.086 193 R CB -0.111 30.225 30.300 0.060 0.000 1.186 193 R HN 0.666 nan 8.270 nan 0.000 0.537 194 D N 0.000 120.433 120.400 0.055 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.032 54.000 0.053 0.000 0.868 194 D CB 0.000 40.825 40.800 0.041 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683