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 3d29_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE 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 0.000 176.062 176.000 0.103 0.000 1.003 -9 Q CA 0.000 55.842 55.803 0.066 0.000 1.022 -9 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 -8 F N 3.418 123.351 119.950 -0.029 0.000 2.541 -8 F HA 0.229 4.756 4.527 -0.000 0.000 0.378 -8 F C 0.148 175.916 175.800 -0.053 0.000 1.068 -8 F CA 0.366 58.344 58.000 -0.037 0.000 1.199 -8 F CB 0.185 39.159 39.000 -0.043 0.000 1.091 -8 F HN 0.479 nan 8.300 nan 0.000 0.555 -7 N N 8.308 126.595 118.700 -0.689 0.000 2.457 -7 N HA 0.300 5.040 4.740 -0.000 0.000 0.250 -7 N C -1.848 172.940 175.510 -1.203 0.000 0.982 -7 N CA -1.818 50.829 53.050 -0.672 0.000 0.941 -7 N CB 1.238 39.529 38.487 -0.326 0.000 1.120 -7 N HN 0.381 nan 8.380 nan 0.000 0.505 -6 P HA -0.035 nan 4.420 nan 0.000 0.242 -6 P C -0.845 175.924 177.300 -0.886 0.000 1.197 -6 P CA 0.628 63.146 63.100 -0.969 0.000 0.765 -6 P CB 0.042 31.387 31.700 -0.592 0.000 0.936 -5 Y N -0.364 119.487 120.300 -0.748 0.000 2.509 -5 Y HA 0.657 5.207 4.550 -0.000 0.000 0.341 -5 Y C 1.158 176.504 175.900 -0.923 0.000 1.038 -5 Y CA -0.786 56.633 58.100 -1.136 0.000 1.089 -5 Y CB 2.154 39.955 38.460 -1.099 0.000 1.241 -5 Y HN -0.147 nan 8.280 nan 0.000 0.468 -4 G N 0.178 108.383 108.800 -0.991 0.000 2.798 -4 G HA2 0.455 4.415 3.960 -0.000 0.000 0.286 -4 G HA3 0.455 4.415 3.960 -0.000 0.000 0.286 -4 G C -2.201 172.721 174.900 0.037 0.000 1.389 -4 G CA -0.604 44.342 45.100 -0.256 0.000 0.894 -4 G HN 0.433 nan 8.290 nan 0.000 0.488 -3 D N -1.450 119.039 120.400 0.149 0.000 2.696 -3 D HA 0.310 4.950 4.640 -0.000 0.000 0.251 -3 D C -0.286 176.118 176.300 0.174 0.000 1.188 -3 D CA -0.643 53.467 54.000 0.183 0.000 0.876 -3 D CB 1.567 42.435 40.800 0.113 0.000 1.334 -3 D HN 0.261 nan 8.370 nan 0.000 0.540 -2 N N 1.813 120.627 118.700 0.190 0.000 2.214 -2 N HA 0.421 5.161 4.740 -0.000 0.000 0.214 -2 N C 0.644 176.213 175.510 0.097 0.000 1.132 -2 N CA -0.023 53.109 53.050 0.137 0.000 0.856 -2 N CB 1.126 39.695 38.487 0.136 0.000 1.020 -2 N HN 0.634 nan 8.380 nan 0.000 0.509 2 T N 0.315 114.900 114.554 0.051 0.000 0.685 2 T HA 0.015 4.365 4.350 -0.000 0.000 0.769 2 T C -0.999 173.801 174.700 0.166 0.000 1.000 2 T CA -0.039 62.071 62.100 0.016 0.000 4.036 2 T CB -0.212 68.572 68.868 -0.141 0.000 2.298 2 T HN 0.463 nan 8.240 nan 0.000 0.401 3 I N -0.303 120.340 120.570 0.122 0.000 3.074 3 I HA 0.992 5.162 4.170 -0.000 0.000 0.310 3 I C -1.430 174.790 176.117 0.172 0.000 1.153 3 I CA -1.564 59.866 61.300 0.217 0.000 0.993 3 I CB 2.184 40.263 38.000 0.131 0.000 1.237 3 I HN 0.772 nan 8.210 nan 0.000 0.443 4 L N 1.982 123.345 121.223 0.233 0.000 2.545 4 L HA 0.951 5.291 4.340 -0.000 0.000 0.258 4 L C -1.132 175.825 176.870 0.146 0.000 0.942 4 L CA 0.071 55.010 54.840 0.166 0.000 0.855 4 L CB 2.024 44.205 42.059 0.204 0.000 1.374 4 L HN 0.913 nan 8.230 nan 0.000 0.411 5 G N 4.789 113.644 108.800 0.093 0.000 2.609 5 G HA2 0.713 4.673 3.960 -0.000 0.000 0.308 5 G HA3 0.713 4.673 3.960 -0.000 0.000 0.308 5 G C -1.405 173.523 174.900 0.046 0.000 1.369 5 G CA -0.464 44.682 45.100 0.077 0.000 0.958 5 G HN 0.526 nan 8.290 nan 0.000 0.499 6 I N 1.411 122.013 120.570 0.054 0.000 2.509 6 I HA 0.586 4.756 4.170 -0.000 0.000 0.293 6 I C 0.163 176.256 176.117 -0.041 0.000 1.020 6 I CA -1.016 60.298 61.300 0.023 0.000 1.088 6 I CB 1.835 39.878 38.000 0.073 0.000 1.267 6 I HN 0.565 nan 8.210 nan 0.000 0.430 7 A N 4.505 127.254 122.820 -0.119 0.000 2.288 7 A HA 0.811 5.131 4.320 -0.000 0.000 0.320 7 A C 0.222 177.515 177.584 -0.485 0.000 1.217 7 A CA -0.357 51.509 52.037 -0.285 0.000 0.840 7 A CB 1.126 19.980 19.000 -0.243 0.000 1.179 7 A HN 0.869 nan 8.150 nan 0.000 0.504 8 G N 0.327 108.526 108.800 -1.002 0.000 2.613 8 G HA2 0.502 4.462 3.960 -0.000 0.000 0.303 8 G HA3 0.502 4.462 3.960 -0.000 0.000 0.303 8 G C -0.311 174.118 174.900 -0.786 0.000 1.312 8 G CA -0.573 43.790 45.100 -1.228 0.000 1.036 8 G HN 0.820 nan 8.290 nan 0.000 0.513 9 E N 0.020 119.956 120.200 -0.440 0.000 2.366 9 E HA 0.374 4.724 4.350 -0.000 0.000 0.266 9 E C 1.177 177.693 176.600 -0.140 0.000 1.015 9 E CA 0.356 56.598 56.400 -0.262 0.000 0.906 9 E CB -0.033 29.626 29.700 -0.067 0.000 0.979 9 E HN 0.874 nan 8.360 nan 0.000 0.443 10 G N 3.482 112.288 108.800 0.011 0.000 3.426 10 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.807 10 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.807 10 G C -0.079 174.817 174.900 -0.006 0.000 1.493 10 G CA 0.355 45.461 45.100 0.011 0.000 1.164 10 G HN 0.609 nan 8.290 nan 0.000 0.541 11 F N -0.056 119.888 119.950 -0.009 0.000 2.364 11 F HA 0.884 5.411 4.527 -0.000 0.000 0.316 11 F C 0.329 176.132 175.800 0.006 0.000 1.133 11 F CA -0.672 57.333 58.000 0.008 0.000 1.051 11 F CB 1.226 40.239 39.000 0.021 0.000 1.342 11 F HN 1.204 nan 8.300 nan 0.000 0.507 12 A N 0.120 123.018 122.820 0.129 0.000 2.604 12 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 12 A C -0.339 177.386 177.584 0.235 0.000 1.067 12 A CA -0.094 51.951 52.037 0.013 0.000 0.683 12 A CB 1.102 20.087 19.000 -0.026 0.000 1.281 12 A HN 1.670 nan 8.150 nan 0.000 0.407 13 V N -0.820 119.205 119.914 0.185 0.000 3.103 13 V HA 0.254 4.374 4.120 -0.000 0.000 0.229 13 V C 1.797 177.963 176.094 0.120 0.000 1.304 13 V CA 1.427 63.834 62.300 0.179 0.000 1.298 13 V CB -1.138 30.812 31.823 0.212 0.000 1.093 13 V HN 1.116 nan 8.190 nan 0.000 0.489 14 K N 1.918 122.385 120.400 0.112 0.000 2.528 14 K HA -0.319 4.001 4.320 -0.000 0.000 0.204 14 K C 0.685 177.282 176.600 -0.006 0.000 0.852 14 K CA 3.246 59.574 56.287 0.069 0.000 0.955 14 K CB -0.731 31.771 32.500 0.004 0.000 1.245 14 K HN 2.065 nan 8.250 nan 0.000 0.546 15 A N -2.794 120.073 122.820 0.078 0.000 2.436 15 A HA 0.416 4.736 4.320 -0.000 0.000 0.681 15 A C -0.200 177.405 177.584 0.036 0.000 0.159 15 A CA -0.189 51.846 52.037 -0.003 0.000 0.073 15 A CB -1.077 17.878 19.000 -0.076 0.000 3.940 15 A HN 0.998 nan 8.150 nan 0.000 0.545 16 G N 0.673 109.400 108.800 -0.121 0.000 2.703 16 G HA2 0.724 4.684 3.960 -0.000 0.000 0.294 16 G HA3 0.724 4.684 3.960 -0.000 0.000 0.294 16 G C -1.020 173.816 174.900 -0.106 0.000 1.451 16 G CA 0.348 45.457 45.100 0.015 0.000 0.869 16 G HN 1.647 nan 8.290 nan 0.000 0.516 17 D N -0.864 119.600 120.400 0.107 0.000 2.398 17 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 17 D C 1.161 177.495 176.300 0.057 0.000 1.227 17 D CA 0.171 54.218 54.000 0.078 0.000 0.980 17 D CB 1.043 41.976 40.800 0.222 0.000 1.106 17 D HN 0.520 nan 8.370 nan 0.000 0.493 18 T N -4.002 110.608 114.554 0.093 0.000 3.174 18 T HA 0.139 4.489 4.350 -0.000 0.000 0.269 18 T C 0.675 175.402 174.700 0.046 0.000 1.017 18 T CA -0.683 61.437 62.100 0.033 0.000 0.899 18 T CB -0.098 68.832 68.868 0.103 0.000 1.077 18 T HN 0.461 nan 8.240 nan 0.000 0.552 19 R N 1.830 122.377 120.500 0.079 0.000 2.390 19 R HA 0.370 4.710 4.340 -0.000 0.000 0.291 19 R C -0.832 175.501 176.300 0.056 0.000 1.070 19 R CA -0.463 55.684 56.100 0.079 0.000 1.014 19 R CB 0.393 30.750 30.300 0.095 0.000 1.007 19 R HN 0.190 nan 8.270 nan 0.000 0.466 20 N N 4.999 123.731 118.700 0.053 0.000 2.399 20 N HA 0.277 5.017 4.740 -0.000 0.000 0.284 20 N C -1.240 174.306 175.510 0.061 0.000 1.025 20 N CA -0.583 52.498 53.050 0.050 0.000 0.885 20 N CB 1.167 39.675 38.487 0.035 0.000 1.339 20 N HN 0.595 nan 8.380 nan 0.000 0.487 21 I N -0.384 120.226 120.570 0.065 0.000 3.206 21 I HA 0.707 4.877 4.170 -0.000 0.000 0.313 21 I C -0.560 175.597 176.117 0.066 0.000 1.103 21 I CA -0.484 60.853 61.300 0.061 0.000 0.985 21 I CB 2.185 40.213 38.000 0.047 0.000 1.240 21 I HN 0.225 nan 8.210 nan 0.000 0.464 22 T N 2.489 117.078 114.554 0.058 0.000 3.170 22 T HA 0.384 4.734 4.350 -0.000 0.000 0.315 22 T C -0.757 173.966 174.700 0.039 0.000 0.967 22 T CA -0.128 62.010 62.100 0.063 0.000 1.024 22 T CB 0.504 69.421 68.868 0.082 0.000 1.018 22 T HN 0.908 nan 8.240 nan 0.000 0.449 23 D N 1.441 121.839 120.400 -0.004 0.000 3.845 23 D HA -0.231 4.409 4.640 -0.000 0.000 0.144 23 D C 0.339 176.526 176.300 -0.188 0.000 0.889 23 D CA 1.690 55.656 54.000 -0.057 0.000 1.096 23 D CB -0.681 40.173 40.800 0.090 0.000 0.515 23 D HN 0.707 nan 8.370 nan 0.000 0.525 24 Y N 0.583 120.911 120.300 0.047 0.000 2.571 24 Y HA 0.420 4.970 4.550 -0.000 0.000 0.275 24 Y C 0.789 176.716 175.900 0.046 0.000 1.179 24 Y CA 0.129 58.254 58.100 0.042 0.000 1.242 24 Y CB 0.865 39.344 38.460 0.032 0.000 1.126 24 Y HN -0.083 nan 8.280 nan 0.000 0.524 25 S N 0.160 115.942 115.700 0.138 0.000 2.578 25 S HA 0.576 5.046 4.470 -0.000 0.000 0.301 25 S C -0.463 174.187 174.600 0.083 0.000 1.091 25 S CA -0.610 57.656 58.200 0.110 0.000 1.032 25 S CB 1.068 64.327 63.200 0.098 0.000 1.064 25 S HN 0.064 nan 8.310 nan 0.000 0.508 26 I N 3.285 123.903 120.570 0.080 0.000 2.331 26 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 26 I C 0.635 176.794 176.117 0.069 0.000 0.998 26 I CA -0.475 60.870 61.300 0.074 0.000 1.267 26 I CB 1.179 39.225 38.000 0.076 0.000 1.386 26 I HN 0.610 nan 8.210 nan 0.000 0.476 27 N N 2.932 121.672 118.700 0.066 0.000 2.336 27 N HA 0.001 4.741 4.740 -0.000 0.000 0.177 27 N C 0.327 175.872 175.510 0.059 0.000 1.018 27 N CA 0.540 53.627 53.050 0.061 0.000 0.878 27 N CB 0.456 38.979 38.487 0.060 0.000 0.997 27 N HN 0.566 nan 8.380 nan 0.000 0.433 28 S N -0.975 114.762 115.700 0.062 0.000 2.542 28 S HA 0.380 4.850 4.470 -0.000 0.000 0.276 28 S C -0.113 174.537 174.600 0.084 0.000 1.148 28 S CA -0.685 57.556 58.200 0.068 0.000 0.886 28 S CB 1.391 64.622 63.200 0.052 0.000 1.109 28 S HN 0.020 nan 8.310 nan 0.000 0.458 29 R N 1.279 121.847 120.500 0.113 0.000 2.254 29 R HA 0.163 4.503 4.340 -0.000 0.000 0.195 29 R C -0.646 175.786 176.300 0.221 0.000 0.957 29 R CA 0.463 56.652 56.100 0.147 0.000 1.024 29 R CB 0.260 30.646 30.300 0.144 0.000 0.952 29 R HN 0.590 nan 8.270 nan 0.000 0.484 30 Y N 0.835 121.161 120.300 0.043 0.000 2.475 30 Y HA 0.254 4.804 4.550 -0.000 0.000 0.343 30 Y C -1.498 174.404 175.900 0.002 0.000 1.068 30 Y CA -1.257 56.852 58.100 0.016 0.000 1.307 30 Y CB 1.051 39.488 38.460 -0.039 0.000 1.097 30 Y HN -0.191 nan 8.280 nan 0.000 0.530 31 E N 7.162 127.121 120.200 -0.401 0.000 2.580 31 E HA 0.472 4.822 4.350 -0.000 0.000 0.248 31 E C -2.878 173.484 176.600 -0.397 0.000 1.018 31 E CA -2.440 53.770 56.400 -0.316 0.000 0.775 31 E CB 1.059 30.696 29.700 -0.104 0.000 1.378 31 E HN 0.292 nan 8.360 nan 0.000 0.401 32 P HA -0.075 nan 4.420 nan 0.000 0.265 32 P C -0.252 176.813 177.300 -0.393 0.000 1.167 32 P CA 0.453 63.258 63.100 -0.492 0.000 0.760 32 P CB 0.670 32.137 31.700 -0.388 0.000 0.783 33 K N 1.174 121.286 120.400 -0.479 0.000 2.529 33 K HA 0.188 4.508 4.320 -0.000 0.000 0.215 33 K C -0.624 175.626 176.600 -0.584 0.000 1.286 33 K CA 0.120 56.176 56.287 -0.385 0.000 0.997 33 K CB 0.841 33.254 32.500 -0.146 0.000 1.063 33 K HN 0.175 nan 8.250 nan 0.000 0.590 34 V N 2.570 122.040 119.914 -0.740 0.000 2.459 34 V HA 0.490 4.610 4.120 -0.000 0.000 0.295 34 V C -0.955 174.686 176.094 -0.754 0.000 1.029 34 V CA -0.689 61.300 62.300 -0.519 0.000 0.874 34 V CB 1.055 32.747 31.823 -0.218 0.000 0.985 34 V HN 0.030 nan 8.190 nan 0.000 0.438 35 F N 1.431 121.391 119.950 0.016 0.000 2.577 35 F HA 0.494 5.021 4.527 -0.000 0.000 0.318 35 F C 0.071 175.894 175.800 0.039 0.000 1.065 35 F CA -1.013 56.999 58.000 0.020 0.000 0.929 35 F CB 1.468 40.474 39.000 0.011 0.000 1.237 35 F HN 0.389 nan 8.300 nan 0.000 0.468 36 D N 0.899 121.439 120.400 0.233 0.000 2.347 36 D HA 0.208 4.848 4.640 -0.000 0.000 0.235 36 D C 0.132 176.516 176.300 0.140 0.000 1.149 36 D CA -0.135 53.955 54.000 0.148 0.000 0.850 36 D CB 1.030 41.892 40.800 0.103 0.000 1.061 36 D HN 0.574 nan 8.370 nan 0.000 0.487 37 C N 3.186 122.569 119.300 0.139 0.000 2.697 37 C HA 0.595 5.055 4.460 -0.000 0.000 0.267 37 C C 1.207 176.202 174.990 0.008 0.000 1.278 37 C CA 0.306 59.373 59.018 0.081 0.000 1.708 37 C CB -1.296 26.557 27.740 0.188 0.000 1.860 37 C HN 0.868 nan 8.230 nan 0.000 0.589 38 G N 0.702 109.529 108.800 0.044 0.000 2.603 38 G HA2 0.091 4.051 3.960 -0.000 0.000 0.686 38 G HA3 0.091 4.051 3.960 -0.000 0.000 0.686 38 G C -0.487 174.448 174.900 0.059 0.000 1.286 38 G CA -0.174 44.950 45.100 0.040 0.000 0.871 38 G HN 0.126 nan 8.290 nan 0.000 0.568 39 D N -0.180 120.264 120.400 0.073 0.000 2.882 39 D HA -0.205 4.435 4.640 -0.000 0.000 0.229 39 D C 0.869 177.207 176.300 0.064 0.000 1.167 39 D CA 1.960 56.005 54.000 0.075 0.000 0.759 39 D CB -1.397 39.460 40.800 0.095 0.000 1.088 39 D HN 1.236 nan 8.370 nan 0.000 0.425 40 N N -1.341 117.396 118.700 0.062 0.000 2.754 40 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 40 N C -0.661 174.897 175.510 0.080 0.000 1.093 40 N CA 0.591 53.681 53.050 0.066 0.000 0.699 40 N CB -0.731 37.792 38.487 0.060 0.000 1.016 40 N HN 0.443 nan 8.380 nan 0.000 0.552 41 I N 1.088 121.715 120.570 0.095 0.000 2.418 41 I HA 0.375 4.545 4.170 -0.000 0.000 0.287 41 I C 0.313 176.514 176.117 0.140 0.000 1.008 41 I CA -1.053 60.320 61.300 0.121 0.000 1.104 41 I CB 1.692 39.793 38.000 0.168 0.000 1.264 41 I HN -0.186 nan 8.210 nan 0.000 0.438 42 V N 4.369 124.355 119.914 0.121 0.000 2.581 42 V HA 0.744 4.864 4.120 -0.000 0.000 0.303 42 V C -0.393 175.766 176.094 0.108 0.000 1.041 42 V CA -0.635 61.736 62.300 0.120 0.000 0.907 42 V CB 1.848 33.726 31.823 0.092 0.000 0.994 42 V HN 0.882 nan 8.190 nan 0.000 0.442 43 M N 3.271 122.946 119.600 0.124 0.000 2.575 43 M HA 0.781 5.261 4.480 -0.000 0.000 0.284 43 M C -1.377 174.991 176.300 0.112 0.000 1.253 43 M CA -0.240 55.109 55.300 0.082 0.000 0.861 43 M CB 2.406 35.019 32.600 0.021 0.000 1.733 43 M HN 0.934 nan 8.290 nan 0.000 0.462 44 S N 2.021 117.762 115.700 0.069 0.000 2.603 44 S HA 0.817 5.287 4.470 -0.000 0.000 0.274 44 S C -1.704 172.927 174.600 0.052 0.000 1.168 44 S CA -0.338 57.908 58.200 0.076 0.000 0.963 44 S CB 1.642 64.863 63.200 0.034 0.000 1.078 44 S HN 0.933 nan 8.310 nan 0.000 0.477 45 A N 4.754 127.603 122.820 0.047 0.000 2.399 45 A HA 0.532 4.852 4.320 -0.000 0.000 0.327 45 A C -0.219 177.393 177.584 0.047 0.000 1.367 45 A CA -0.693 51.348 52.037 0.007 0.000 0.842 45 A CB 0.169 19.120 19.000 -0.083 0.000 1.142 45 A HN 0.804 nan 8.150 nan 0.000 0.495 46 N N 2.089 120.839 118.700 0.083 0.000 2.456 46 N HA 0.608 5.348 4.740 -0.000 0.000 0.288 46 N C 0.593 176.188 175.510 0.142 0.000 1.059 46 N CA 0.828 53.940 53.050 0.104 0.000 0.946 46 N CB 1.400 39.950 38.487 0.104 0.000 1.150 46 N HN 0.807 nan 8.380 nan 0.000 0.479 47 G N 2.602 111.493 108.800 0.151 0.000 2.011 47 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.054 47 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.054 47 G C -1.350 173.717 174.900 0.278 0.000 0.853 47 G CA -0.651 44.573 45.100 0.207 0.000 1.135 47 G HN 0.482 nan 8.290 nan 0.000 0.372 48 F N 3.919 123.961 119.950 0.153 0.000 2.434 48 F HA 0.691 5.218 4.527 -0.000 0.000 0.358 48 F C 1.484 177.352 175.800 0.114 0.000 1.136 48 F CA -0.416 57.676 58.000 0.153 0.000 1.157 48 F CB 0.936 40.068 39.000 0.219 0.000 1.167 48 F HN 0.745 nan 8.300 nan 0.000 0.539 49 A N 5.641 128.424 122.820 -0.061 0.000 1.948 49 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 49 A C 2.324 179.686 177.584 -0.370 0.000 1.177 49 A CA 1.936 53.877 52.037 -0.161 0.000 0.636 49 A CB -1.174 17.787 19.000 -0.065 0.000 0.815 49 A HN 0.946 nan 8.150 nan 0.000 0.449 50 A N -0.260 122.064 122.820 -0.828 0.000 1.902 50 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 50 A C 1.824 179.131 177.584 -0.462 0.000 1.181 50 A CA 1.967 53.587 52.037 -0.695 0.000 0.623 50 A CB -0.543 17.902 19.000 -0.925 0.000 0.818 50 A HN 0.451 nan 8.150 nan 0.000 0.443 51 D N -0.525 119.585 120.400 -0.483 0.000 2.123 51 D HA -0.026 4.614 4.640 -0.000 0.000 0.200 51 D C 2.129 178.348 176.300 -0.135 0.000 0.976 51 D CA 1.334 55.326 54.000 -0.015 0.000 0.831 51 D CB -0.664 40.357 40.800 0.369 0.000 0.974 51 D HN 0.399 nan 8.370 nan 0.000 0.469 52 G N 0.772 109.496 108.800 -0.126 0.000 2.440 52 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 52 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 52 G C 1.316 176.130 174.900 -0.144 0.000 1.154 52 G CA 0.906 45.939 45.100 -0.112 0.000 0.767 52 G HN 0.148 nan 8.290 nan 0.000 0.552 53 D N 0.856 121.168 120.400 -0.145 0.000 2.117 53 D HA 0.025 4.665 4.640 -0.000 0.000 0.198 53 D C 2.809 178.996 176.300 -0.188 0.000 0.982 53 D CA 1.140 55.042 54.000 -0.163 0.000 0.828 53 D CB -0.486 40.225 40.800 -0.147 0.000 0.967 53 D HN 0.295 nan 8.370 nan 0.000 0.464 54 A N 0.510 123.222 122.820 -0.181 0.000 1.908 54 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 54 A C 2.132 179.564 177.584 -0.254 0.000 1.181 54 A CA 1.039 52.985 52.037 -0.152 0.000 0.627 54 A CB -0.742 18.237 19.000 -0.036 0.000 0.818 54 A HN 0.230 nan 8.150 nan 0.000 0.445 55 L N -0.160 120.793 121.223 -0.450 0.000 1.976 55 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 55 L C 2.493 179.226 176.870 -0.228 0.000 1.071 55 L CA 1.987 56.527 54.840 -0.500 0.000 0.746 55 L CB -0.563 41.119 42.059 -0.628 0.000 0.890 55 L HN 0.173 nan 8.230 nan 0.000 0.432 56 V N -0.278 119.528 119.914 -0.180 0.000 2.332 56 V HA -0.359 3.761 4.120 -0.000 0.000 0.248 56 V C 2.625 178.668 176.094 -0.084 0.000 1.055 56 V CA 2.195 64.443 62.300 -0.087 0.000 1.038 56 V CB -0.729 31.004 31.823 -0.150 0.000 0.651 56 V HN 0.486 nan 8.190 nan 0.000 0.450 57 K N -0.206 120.106 120.400 -0.147 0.000 2.057 57 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 57 K C 2.400 178.962 176.600 -0.064 0.000 1.049 57 K CA 1.527 57.740 56.287 -0.124 0.000 0.931 57 K CB -0.128 32.297 32.500 -0.125 0.000 0.714 57 K HN 0.254 nan 8.250 nan 0.000 0.440 58 R N -0.859 119.614 120.500 -0.045 0.000 2.115 58 R HA -0.083 4.257 4.340 -0.000 0.000 0.230 58 R C 2.050 178.372 176.300 0.036 0.000 1.111 58 R CA 1.265 57.365 56.100 0.000 0.000 0.976 58 R CB -0.204 30.101 30.300 0.007 0.000 0.870 58 R HN 0.216 nan 8.270 nan 0.000 0.445 59 F N 1.374 121.251 119.950 -0.122 0.000 2.128 59 F HA -0.055 4.472 4.527 -0.000 0.000 0.295 59 F C 1.658 177.397 175.800 -0.103 0.000 1.100 59 F CA 1.404 59.330 58.000 -0.123 0.000 1.260 59 F CB -0.043 38.860 39.000 -0.162 0.000 1.009 59 F HN -0.217 nan 8.300 nan 0.000 0.476 60 K N 0.201 120.444 120.400 -0.262 0.000 2.103 60 K HA -0.241 4.079 4.320 -0.000 0.000 0.207 60 K C 2.100 178.527 176.600 -0.289 0.000 1.048 60 K CA 1.393 57.467 56.287 -0.354 0.000 0.930 60 K CB -0.519 31.871 32.500 -0.183 0.000 0.716 60 K HN 0.360 nan 8.250 nan 0.000 0.444 61 N N 0.428 119.041 118.700 -0.145 0.000 2.309 61 N HA -0.129 4.611 4.740 -0.000 0.000 0.182 61 N C 1.733 177.268 175.510 0.042 0.000 1.018 61 N CA 0.892 53.933 53.050 -0.015 0.000 0.876 61 N CB 0.127 38.661 38.487 0.078 0.000 0.972 61 N HN 0.007 nan 8.380 nan 0.000 0.434 62 S N -0.246 115.400 115.700 -0.090 0.000 2.387 62 S HA -0.011 4.459 4.470 -0.000 0.000 0.226 62 S C 2.032 176.522 174.600 -0.185 0.000 1.026 62 S CA 0.647 58.809 58.200 -0.063 0.000 0.972 62 S CB -0.128 63.018 63.200 -0.089 0.000 0.814 62 S HN 0.166 nan 8.310 nan 0.000 0.477 63 V N 2.109 121.742 119.914 -0.468 0.000 2.295 63 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 63 V C 2.511 178.253 176.094 -0.587 0.000 1.049 63 V CA 2.131 64.080 62.300 -0.585 0.000 1.024 63 V CB -0.630 30.790 31.823 -0.671 0.000 0.648 63 V HN 0.502 nan 8.190 nan 0.000 0.447 64 K N -1.181 118.950 120.400 -0.449 0.000 2.032 64 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 64 K C 1.986 178.151 176.600 -0.726 0.000 1.048 64 K CA 2.309 58.249 56.287 -0.579 0.000 0.927 64 K CB -0.290 31.904 32.500 -0.512 0.000 0.712 64 K HN 0.536 nan 8.250 nan 0.000 0.441 65 W N -0.276 120.858 121.300 -0.278 0.000 2.436 65 W HA -0.116 4.544 4.660 -0.000 0.000 0.284 65 W C 2.053 178.553 176.519 -0.032 0.000 1.225 65 W CA 0.696 58.007 57.345 -0.056 0.000 1.271 65 W CB -0.401 29.091 29.460 0.052 0.000 1.114 65 W HN 0.198 nan 8.180 nan 0.000 0.559 66 Y N 0.446 120.704 120.300 -0.069 0.000 2.165 66 Y HA -0.343 4.207 4.550 -0.000 0.000 0.286 66 Y C 2.653 178.522 175.900 -0.052 0.000 1.155 66 Y CA 2.280 60.327 58.100 -0.089 0.000 1.164 66 Y CB -0.783 37.538 38.460 -0.231 0.000 0.978 66 Y HN -0.045 nan 8.280 nan 0.000 0.513 67 H N -1.263 117.785 119.070 -0.035 0.000 2.353 67 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 67 H C 2.107 177.385 175.328 -0.083 0.000 1.090 67 H CA 1.640 57.609 56.048 -0.131 0.000 1.327 67 H CB -0.860 28.758 29.762 -0.240 0.000 1.383 67 H HN 0.328 nan 8.280 nan 0.000 0.508 68 F N 1.592 121.542 119.950 0.000 0.000 2.060 68 F HA -0.119 4.408 4.527 -0.000 0.000 0.295 68 F C 1.794 177.590 175.800 -0.006 0.000 1.120 68 F CA 0.890 58.858 58.000 -0.054 0.000 1.205 68 F CB -0.815 38.084 39.000 -0.168 0.000 0.986 68 F HN 0.055 nan 8.300 nan 0.000 0.470 69 D N 0.262 120.815 120.400 0.255 0.000 2.387 69 D HA -0.137 4.503 4.640 -0.000 0.000 0.257 69 D C 0.284 176.565 176.300 -0.032 0.000 1.198 69 D CA 0.563 54.633 54.000 0.116 0.000 0.945 69 D CB -1.242 39.630 40.800 0.119 0.000 0.907 69 D HN 0.425 nan 8.370 nan 0.000 0.518 70 N N 0.844 119.529 118.700 -0.024 0.000 2.610 70 N HA -0.018 4.722 4.740 -0.000 0.000 0.309 70 N C -0.567 174.940 175.510 -0.005 0.000 1.536 70 N CA -0.240 52.809 53.050 -0.002 0.000 0.954 70 N CB 0.380 38.860 38.487 -0.012 0.000 1.310 70 N HN -0.124 nan 8.380 nan 0.000 0.502 71 D N 0.473 120.883 120.400 0.016 0.000 3.059 71 D HA -0.212 4.428 4.640 -0.000 0.000 0.220 71 D C 0.000 176.303 176.300 0.004 0.000 1.169 71 D CA 1.011 54.984 54.000 -0.045 0.000 0.902 71 D CB -0.436 40.287 40.800 -0.129 0.000 1.116 71 D HN 0.551 nan 8.370 nan 0.000 0.417 72 K N 1.723 122.171 120.400 0.080 0.000 2.484 72 K HA -0.005 4.315 4.320 -0.000 0.000 0.280 72 K C 0.437 177.244 176.600 0.346 0.000 1.013 72 K CA 0.048 56.417 56.287 0.135 0.000 1.029 72 K CB 0.684 33.228 32.500 0.074 0.000 0.902 72 K HN 0.008 nan 8.250 nan 0.000 0.481 73 K N 4.245 124.787 120.400 0.237 0.000 2.436 73 K HA -0.021 4.299 4.320 -0.000 0.000 0.275 73 K C -0.544 176.211 176.600 0.258 0.000 0.999 73 K CA -0.396 56.039 56.287 0.247 0.000 0.980 73 K CB 0.421 32.993 32.500 0.120 0.000 0.919 73 K HN 0.453 nan 8.250 nan 0.000 0.484 74 L N 4.668 125.955 121.223 0.106 0.000 2.260 74 L HA 0.171 4.511 4.340 -0.000 0.000 0.289 74 L C -0.427 176.385 176.870 -0.097 0.000 1.057 74 L CA 0.268 54.975 54.840 -0.222 0.000 0.811 74 L CB 0.848 42.602 42.059 -0.509 0.000 1.184 74 L HN 0.747 nan 8.230 nan 0.000 0.429 75 S N 4.044 119.701 115.700 -0.071 0.000 2.579 75 S HA 0.094 4.564 4.470 -0.000 0.000 0.275 75 S C 1.358 175.918 174.600 -0.068 0.000 1.345 75 S CA -0.221 57.962 58.200 -0.029 0.000 1.031 75 S CB 0.573 63.773 63.200 0.001 0.000 0.892 75 S HN 0.790 nan 8.310 nan 0.000 0.529 76 I N 1.620 122.162 120.570 -0.047 0.000 2.361 76 I HA -0.241 3.929 4.170 -0.000 0.000 0.251 76 I C 2.389 178.304 176.117 -0.336 0.000 1.133 76 I CA 1.661 62.888 61.300 -0.122 0.000 1.413 76 I CB -0.325 37.663 38.000 -0.020 0.000 1.073 76 I HN 0.908 nan 8.210 nan 0.000 0.424 77 N N -0.159 118.420 118.700 -0.202 0.000 2.244 77 N HA -0.165 4.575 4.740 -0.000 0.000 0.183 77 N C 1.650 177.042 175.510 -0.197 0.000 1.016 77 N CA 1.632 54.550 53.050 -0.219 0.000 0.866 77 N CB -0.458 38.060 38.487 0.051 0.000 0.980 77 N HN 0.241 nan 8.380 nan 0.000 0.430 78 S N 0.733 116.351 115.700 -0.137 0.000 2.387 78 S HA 0.145 4.615 4.470 -0.000 0.000 0.226 78 S C 2.176 176.690 174.600 -0.144 0.000 1.026 78 S CA 0.795 58.926 58.200 -0.115 0.000 0.972 78 S CB -0.310 62.815 63.200 -0.125 0.000 0.814 78 S HN 0.644 nan 8.310 nan 0.000 0.477 79 A N 1.554 124.281 122.820 -0.156 0.000 1.933 79 A HA 0.088 4.408 4.320 -0.000 0.000 0.218 79 A C 2.307 179.759 177.584 -0.221 0.000 1.175 79 A CA 1.690 53.695 52.037 -0.053 0.000 0.628 79 A CB -0.974 18.053 19.000 0.045 0.000 0.814 79 A HN 0.505 nan 8.150 nan 0.000 0.444 80 A N -0.180 122.411 122.820 -0.382 0.000 1.902 80 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 80 A C 2.181 179.482 177.584 -0.471 0.000 1.181 80 A CA 2.073 53.822 52.037 -0.480 0.000 0.623 80 A CB -0.415 17.974 19.000 -1.019 0.000 0.818 80 A HN 0.449 nan 8.150 nan 0.000 0.443 81 R N 0.683 121.017 120.500 -0.277 0.000 2.115 81 R HA -0.077 4.263 4.340 -0.000 0.000 0.230 81 R C 1.865 178.227 176.300 0.103 0.000 1.111 81 R CA 1.949 58.048 56.100 -0.001 0.000 0.976 81 R CB -1.010 29.355 30.300 0.107 0.000 0.870 81 R HN 0.746 nan 8.270 nan 0.000 0.445 82 N N -0.347 118.360 118.700 0.011 0.000 2.142 82 N HA -0.105 4.635 4.740 -0.000 0.000 0.186 82 N C 1.641 177.180 175.510 0.049 0.000 1.023 82 N CA 1.371 54.457 53.050 0.060 0.000 0.852 82 N CB -0.027 38.502 38.487 0.071 0.000 0.998 82 N HN 0.237 nan 8.380 nan 0.000 0.424 83 I N 0.964 121.453 120.570 -0.134 0.000 2.361 83 I HA -0.254 3.916 4.170 -0.000 0.000 0.251 83 I C 2.657 178.667 176.117 -0.177 0.000 1.133 83 I CA 0.866 61.965 61.300 -0.335 0.000 1.413 83 I CB -0.315 37.145 38.000 -0.900 0.000 1.073 83 I HN 0.378 nan 8.210 nan 0.000 0.424 84 Q N 0.537 120.350 119.800 0.022 0.000 2.084 84 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 84 Q C 2.103 178.174 176.000 0.118 0.000 0.978 84 Q CA 1.798 57.708 55.803 0.179 0.000 0.844 84 Q CB -0.013 28.918 28.738 0.322 0.000 0.898 84 Q HN 0.550 nan 8.270 nan 0.000 0.426 85 H N -0.101 119.034 119.070 0.109 0.000 2.423 85 H HA -0.030 4.526 4.556 -0.000 0.000 0.297 85 H C 1.889 177.288 175.328 0.120 0.000 1.075 85 H CA 1.340 57.464 56.048 0.127 0.000 1.342 85 H CB 0.079 29.897 29.762 0.093 0.000 1.395 85 H HN 0.200 nan 8.280 nan 0.000 0.530 86 L N -0.364 120.965 121.223 0.178 0.000 2.017 86 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 86 L C 2.001 178.985 176.870 0.190 0.000 1.073 86 L CA 1.086 56.015 54.840 0.150 0.000 0.745 86 L CB -0.351 41.746 42.059 0.062 0.000 0.894 86 L HN 0.272 nan 8.230 nan 0.000 0.432 87 L N -1.854 119.451 121.223 0.137 0.000 2.044 87 L HA -0.248 4.092 4.340 -0.000 0.000 0.205 87 L C 2.481 179.401 176.870 0.084 0.000 1.075 87 L CA 1.271 56.210 54.840 0.166 0.000 0.747 87 L CB -0.602 41.519 42.059 0.103 0.000 0.903 87 L HN 0.153 nan 8.230 nan 0.000 0.435 88 Y N 0.798 121.092 120.300 -0.009 0.000 2.497 88 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 88 Y C 2.221 178.078 175.900 -0.071 0.000 1.137 88 Y CA 0.943 58.999 58.100 -0.073 0.000 1.285 88 Y CB -0.220 38.174 38.460 -0.110 0.000 0.991 88 Y HN 0.101 nan 8.280 nan 0.000 0.556 89 G N -0.362 108.467 108.800 0.049 0.000 2.471 89 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 89 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 89 G C 1.259 176.112 174.900 -0.079 0.000 1.125 89 G CA 0.394 45.516 45.100 0.036 0.000 0.775 89 G HN 0.300 nan 8.290 nan 0.000 0.548 90 K N -0.025 120.269 120.400 -0.178 0.000 2.832 90 K HA 0.206 4.526 4.320 -0.000 0.000 0.211 90 K C 1.700 178.110 176.600 -0.316 0.000 1.112 90 K CA -0.510 55.629 56.287 -0.247 0.000 1.108 90 K CB 0.662 32.872 32.500 -0.483 0.000 0.899 90 K HN 0.033 nan 8.250 nan 0.000 0.464 91 R N 0.346 120.509 120.500 -0.562 0.000 2.139 91 R HA -0.115 4.225 4.340 -0.000 0.000 0.243 91 R C 0.526 176.311 176.300 -0.859 0.000 1.145 91 R CA 1.797 57.326 56.100 -0.951 0.000 0.976 91 R CB -0.137 29.122 30.300 -1.734 0.000 0.866 91 R HN 0.123 nan 8.270 nan 0.000 0.449 92 F N -1.437 118.466 119.950 -0.078 0.000 2.641 92 F HA 0.331 4.858 4.527 -0.000 0.000 0.302 92 F C -0.080 175.819 175.800 0.165 0.000 1.098 92 F CA -0.312 57.701 58.000 0.022 0.000 1.318 92 F CB 0.493 39.495 39.000 0.004 0.000 1.035 92 F HN -0.086 nan 8.300 nan 0.000 0.551 93 F N 1.364 121.328 119.950 0.023 0.000 2.934 93 F HA 0.367 4.894 4.527 -0.000 0.000 0.427 93 F C -3.088 172.712 175.800 -0.001 0.000 1.181 93 F CA -3.177 54.854 58.000 0.052 0.000 1.156 93 F CB -0.243 38.764 39.000 0.012 0.000 2.593 93 F HN -0.201 nan 8.300 nan 0.000 0.538 94 P HA 0.001 nan 4.420 nan 0.000 0.267 94 P C -0.848 176.486 177.300 0.057 0.000 1.201 94 P CA 0.625 63.719 63.100 -0.010 0.000 0.775 94 P CB 0.378 32.119 31.700 0.068 0.000 0.854 95 Y N 0.332 120.677 120.300 0.076 0.000 2.436 95 Y HA 0.116 4.666 4.550 -0.000 0.000 0.343 95 Y C 0.687 176.709 175.900 0.204 0.000 1.008 95 Y CA -0.263 57.910 58.100 0.120 0.000 1.241 95 Y CB 0.217 38.684 38.460 0.011 0.000 1.153 95 Y HN 0.345 nan 8.280 nan 0.000 0.521 96 Y N 4.264 124.693 120.300 0.214 0.000 2.734 96 Y HA 0.252 4.802 4.550 -0.000 0.000 0.353 96 Y C 0.142 176.059 175.900 0.028 0.000 1.244 96 Y CA -0.833 57.270 58.100 0.005 0.000 1.950 96 Y CB -0.772 37.641 38.460 -0.079 0.000 2.028 96 Y HN 0.303 nan 8.280 nan 0.000 0.421 97 V N -1.960 117.968 119.914 0.022 0.000 3.049 97 V HA 0.550 4.670 4.120 -0.000 0.000 0.309 97 V C -0.807 175.147 176.094 -0.234 0.000 1.148 97 V CA -1.101 61.173 62.300 -0.043 0.000 0.990 97 V CB 2.636 34.469 31.823 0.018 0.000 1.039 97 V HN 0.248 nan 8.190 nan 0.000 0.430 98 H N 2.168 121.267 119.070 0.048 0.000 2.595 98 H HA 0.644 5.200 4.556 -0.000 0.000 0.313 98 H C -0.157 175.213 175.328 0.069 0.000 1.023 98 H CA 0.227 56.309 56.048 0.056 0.000 1.218 98 H CB 1.865 31.648 29.762 0.035 0.000 1.403 98 H HN 1.041 nan 8.280 nan 0.000 0.477 99 T N 3.131 117.793 114.554 0.179 0.000 2.888 99 T HA 0.707 5.056 4.350 -0.000 0.000 0.284 99 T C -0.105 174.775 174.700 0.299 0.000 1.017 99 T CA -0.618 61.566 62.100 0.140 0.000 1.022 99 T CB 0.807 69.626 68.868 -0.082 0.000 1.013 99 T HN 0.434 nan 8.240 nan 0.000 0.465 100 I N 3.850 124.544 120.570 0.207 0.000 2.686 100 I HA 0.578 4.748 4.170 -0.000 0.000 0.295 100 I C -0.596 175.624 176.117 0.172 0.000 1.114 100 I CA -1.394 60.044 61.300 0.230 0.000 1.038 100 I CB 2.278 40.367 38.000 0.147 0.000 1.238 100 I HN 0.786 nan 8.210 nan 0.000 0.420 101 I N 1.787 122.481 120.570 0.207 0.000 2.730 101 I HA 0.994 5.164 4.170 -0.000 0.000 0.298 101 I C -0.911 175.293 176.117 0.145 0.000 1.089 101 I CA -0.584 60.792 61.300 0.127 0.000 1.041 101 I CB 2.246 40.277 38.000 0.051 0.000 1.235 101 I HN 0.583 nan 8.210 nan 0.000 0.423 102 A N 3.033 125.920 122.820 0.113 0.000 2.454 102 A HA 1.052 5.372 4.320 -0.000 0.000 0.302 102 A C -0.234 177.409 177.584 0.099 0.000 1.079 102 A CA -0.056 52.046 52.037 0.108 0.000 0.731 102 A CB 1.595 20.648 19.000 0.088 0.000 1.299 102 A HN 1.462 nan 8.150 nan 0.000 0.413 103 G N -0.700 108.154 108.800 0.090 0.000 2.435 103 G HA2 0.513 4.473 3.960 -0.000 0.000 0.228 103 G HA3 0.513 4.473 3.960 -0.000 0.000 0.228 103 G C -1.938 172.998 174.900 0.059 0.000 1.198 103 G CA -0.502 44.645 45.100 0.079 0.000 0.948 103 G HN 0.963 nan 8.290 nan 0.000 0.487 104 L N 1.570 122.827 121.223 0.057 0.000 2.386 104 L HA 0.453 4.793 4.340 -0.000 0.000 0.271 104 L C -0.569 176.330 176.870 0.048 0.000 0.993 104 L CA -1.105 53.758 54.840 0.038 0.000 0.819 104 L CB 2.182 44.263 42.059 0.036 0.000 1.294 104 L HN 0.834 nan 8.230 nan 0.000 0.414 105 D N 0.205 120.629 120.400 0.039 0.000 2.414 105 D HA -0.001 4.639 4.640 -0.000 0.000 0.251 105 D C 0.276 176.599 176.300 0.038 0.000 1.252 105 D CA -0.437 53.595 54.000 0.053 0.000 0.999 105 D CB 0.552 41.379 40.800 0.045 0.000 1.093 105 D HN 0.480 nan 8.370 nan 0.000 0.515 106 E N -0.148 120.076 120.200 0.040 0.000 2.381 106 E HA -0.022 4.328 4.350 -0.000 0.000 0.198 106 E C -0.619 175.996 176.600 0.025 0.000 1.204 106 E CA 0.057 56.477 56.400 0.034 0.000 0.998 106 E CB -0.356 29.367 29.700 0.038 0.000 1.080 106 E HN 0.173 nan 8.360 nan 0.000 0.481 107 K N -2.063 118.320 120.400 -0.029 0.000 6.766 107 K HA -0.108 4.212 4.320 -0.000 0.000 0.584 107 K C 0.130 176.672 176.600 -0.097 0.000 2.569 107 K CA 0.690 56.931 56.287 -0.078 0.000 2.020 107 K CB -1.294 31.146 32.500 -0.099 0.000 2.476 107 K HN 0.343 nan 8.250 nan 0.000 0.221 108 G N 0.288 108.978 108.800 -0.182 0.000 2.432 108 G HA2 0.466 4.426 3.960 -0.000 0.000 0.239 108 G HA3 0.466 4.426 3.960 -0.000 0.000 0.239 108 G C -0.376 174.425 174.900 -0.165 0.000 1.291 108 G CA 0.326 45.302 45.100 -0.208 0.000 0.863 108 G HN 0.840 nan 8.290 nan 0.000 0.560 109 A N 1.349 124.120 122.820 -0.081 0.000 2.455 109 A HA 0.704 5.024 4.320 -0.000 0.000 0.300 109 A C -0.971 176.622 177.584 0.016 0.000 1.040 109 A CA -0.493 51.521 52.037 -0.039 0.000 0.697 109 A CB 2.121 21.168 19.000 0.077 0.000 1.265 109 A HN 1.068 nan 8.150 nan 0.000 0.407 110 V N 2.269 122.147 119.914 -0.061 0.000 2.588 110 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 110 V C -1.391 174.642 176.094 -0.101 0.000 1.042 110 V CA -0.388 61.907 62.300 -0.008 0.000 0.877 110 V CB 1.448 33.245 31.823 -0.043 0.000 0.996 110 V HN 0.830 nan 8.190 nan 0.000 0.425 111 Y N 2.139 122.406 120.300 -0.055 0.000 2.425 111 Y HA 0.681 5.231 4.550 -0.000 0.000 0.344 111 Y C 0.428 176.231 175.900 -0.162 0.000 0.969 111 Y CA -0.481 57.529 58.100 -0.150 0.000 1.052 111 Y CB 2.527 40.867 38.460 -0.200 0.000 1.215 111 Y HN 0.712 nan 8.280 nan 0.000 0.451 112 S N 1.862 117.467 115.700 -0.159 0.000 2.599 112 S HA 0.860 5.329 4.470 -0.000 0.000 0.294 112 S C -1.434 173.001 174.600 -0.274 0.000 1.094 112 S CA -0.680 57.494 58.200 -0.044 0.000 0.931 112 S CB 1.716 64.930 63.200 0.023 0.000 1.093 112 S HN 0.355 nan 8.310 nan 0.000 0.488 113 F N 0.102 120.120 119.950 0.113 0.000 2.620 113 F HA 0.589 5.116 4.527 -0.000 0.000 0.320 113 F C 0.245 176.110 175.800 0.108 0.000 1.069 113 F CA -1.029 57.045 58.000 0.124 0.000 0.953 113 F CB 0.948 39.991 39.000 0.072 0.000 1.322 113 F HN 0.533 nan 8.300 nan 0.000 0.479 114 D N 0.857 121.441 120.400 0.307 0.000 2.354 114 D HA 0.327 4.967 4.640 -0.000 0.000 0.247 114 D C -1.791 174.571 176.300 0.103 0.000 1.138 114 D CA -2.008 52.095 54.000 0.172 0.000 0.958 114 D CB 1.491 42.375 40.800 0.140 0.000 1.144 114 D HN 0.103 nan 8.370 nan 0.000 0.458 115 P HA -0.064 nan 4.420 nan 0.000 0.223 115 P C 0.637 177.933 177.300 -0.006 0.000 1.151 115 P CA 0.789 63.826 63.100 -0.104 0.000 0.787 115 P CB 0.284 31.828 31.700 -0.259 0.000 0.788 116 V N -5.822 114.107 119.914 0.024 0.000 3.271 116 V HA 0.635 4.755 4.120 -0.000 0.000 0.327 116 V C 1.297 177.504 176.094 0.188 0.000 1.389 116 V CA 0.331 62.656 62.300 0.040 0.000 1.156 116 V CB -0.460 31.342 31.823 -0.034 0.000 1.103 116 V HN 0.264 nan 8.190 nan 0.000 0.453 117 G N -0.029 108.903 108.800 0.221 0.000 2.218 117 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 117 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 117 G C 0.392 175.513 174.900 0.369 0.000 0.994 117 G CA 0.144 45.438 45.100 0.324 0.000 0.637 117 G HN 0.831 nan 8.290 nan 0.000 0.505 118 S N 1.061 116.901 115.700 0.233 0.000 2.498 118 S HA 0.568 5.038 4.470 -0.000 0.000 0.281 118 S C 0.023 174.713 174.600 0.150 0.000 1.265 118 S CA 0.272 58.547 58.200 0.126 0.000 1.071 118 S CB -0.148 63.081 63.200 0.047 0.000 0.894 118 S HN 1.285 nan 8.310 nan 0.000 0.491 119 Y N 2.007 122.274 120.300 -0.055 0.000 2.576 119 Y HA 0.909 5.459 4.550 -0.000 0.000 0.346 119 Y C -0.566 175.224 175.900 -0.183 0.000 1.018 119 Y CA -1.276 56.670 58.100 -0.256 0.000 1.050 119 Y CB 1.217 39.299 38.460 -0.630 0.000 1.280 119 Y HN 0.447 nan 8.280 nan 0.000 0.474 120 E N 1.075 121.217 120.200 -0.096 0.000 2.390 120 E HA 0.409 4.759 4.350 -0.000 0.000 0.277 120 E C -1.766 174.705 176.600 -0.215 0.000 0.939 120 E CA -0.947 55.361 56.400 -0.154 0.000 0.769 120 E CB 2.111 31.716 29.700 -0.159 0.000 1.251 120 E HN 0.747 nan 8.360 nan 0.000 0.450 121 R N 1.942 122.223 120.500 -0.365 0.000 2.368 121 R HA 0.522 4.862 4.340 -0.000 0.000 0.302 121 R C -0.589 175.479 176.300 -0.386 0.000 1.002 121 R CA -0.091 55.582 56.100 -0.711 0.000 0.929 121 R CB 0.780 30.539 30.300 -0.901 0.000 1.073 121 R HN 0.611 nan 8.270 nan 0.000 0.464 122 E N 1.568 121.570 120.200 -0.330 0.000 2.456 122 E HA 0.089 4.439 4.350 -0.000 0.000 0.276 122 E C -0.475 176.023 176.600 -0.170 0.000 0.981 122 E CA -0.796 55.483 56.400 -0.202 0.000 0.814 122 E CB 1.685 31.296 29.700 -0.148 0.000 1.382 122 E HN 0.394 nan 8.360 nan 0.000 0.459 123 Q N -0.314 119.415 119.800 -0.118 0.000 2.331 123 Q HA 0.125 4.465 4.340 -0.000 0.000 0.203 123 Q C -0.041 175.919 176.000 -0.067 0.000 0.944 123 Q CA 0.600 56.352 55.803 -0.085 0.000 0.892 123 Q CB 0.048 28.783 28.738 -0.006 0.000 0.983 123 Q HN 0.549 nan 8.270 nan 0.000 0.482 124 C N -2.199 117.058 119.300 -0.072 0.000 3.312 124 C HA 0.911 5.371 4.460 -0.000 0.000 0.332 124 C C -1.440 173.519 174.990 -0.052 0.000 1.340 124 C CA -1.387 57.599 59.018 -0.054 0.000 1.265 124 C CB 1.886 29.587 27.740 -0.065 0.000 1.563 124 C HN 0.255 nan 8.230 nan 0.000 0.471 125 R N 0.998 121.482 120.500 -0.028 0.000 2.764 125 R HA 0.665 5.005 4.340 -0.000 0.000 0.250 125 R C -1.276 175.022 176.300 -0.004 0.000 1.122 125 R CA 0.584 56.670 56.100 -0.024 0.000 1.022 125 R CB 0.717 31.004 30.300 -0.023 0.000 1.266 125 R HN 2.146 nan 8.270 nan 0.000 0.454 126 A N 1.996 124.801 122.820 -0.024 0.000 2.324 126 A HA 0.897 5.217 4.320 -0.000 0.000 0.330 126 A C -0.326 177.229 177.584 -0.048 0.000 1.165 126 A CA -0.129 51.887 52.037 -0.035 0.000 0.813 126 A CB 1.512 20.469 19.000 -0.072 0.000 1.197 126 A HN 0.924 nan 8.150 nan 0.000 0.484 127 G N -0.680 108.096 108.800 -0.039 0.000 2.660 127 G HA2 0.812 4.772 3.960 -0.000 0.000 0.294 127 G HA3 0.812 4.772 3.960 -0.000 0.000 0.294 127 G C -0.009 174.852 174.900 -0.065 0.000 1.369 127 G CA 0.090 45.158 45.100 -0.054 0.000 0.912 127 G HN 2.306 nan 8.290 nan 0.000 0.479 128 G N -0.689 108.042 108.800 -0.115 0.000 2.582 128 G HA2 0.342 4.302 3.960 -0.000 0.000 0.222 128 G HA3 0.342 4.302 3.960 -0.000 0.000 0.222 128 G C 1.265 176.081 174.900 -0.138 0.000 1.311 128 G CA 0.704 45.765 45.100 -0.064 0.000 0.915 128 G HN 2.014 nan 8.290 nan 0.000 0.528 129 A N -0.691 122.043 122.820 -0.143 0.000 1.903 129 A HA 0.203 4.523 4.320 -0.000 0.000 0.219 129 A C 2.678 180.041 177.584 -0.367 0.000 1.191 129 A CA 3.923 55.810 52.037 -0.250 0.000 0.638 129 A CB -0.851 17.916 19.000 -0.388 0.000 0.823 129 A HN 2.513 nan 8.150 nan 0.000 0.451 130 A N -1.221 121.349 122.820 -0.417 0.000 2.415 130 A HA 0.603 4.923 4.320 -0.000 0.000 0.248 130 A C 1.933 179.400 177.584 -0.194 0.000 1.299 130 A CA 1.054 52.910 52.037 -0.302 0.000 0.899 130 A CB -0.720 18.080 19.000 -0.333 0.000 0.997 130 A HN 1.006 nan 8.150 nan 0.000 0.506 131 A N 0.860 123.573 122.820 -0.177 0.000 1.917 131 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 131 A C 2.436 179.957 177.584 -0.106 0.000 1.182 131 A CA 2.326 54.276 52.037 -0.146 0.000 0.633 131 A CB -0.933 17.967 19.000 -0.168 0.000 0.819 131 A HN 1.090 nan 8.150 nan 0.000 0.448 132 S N -1.116 114.532 115.700 -0.087 0.000 2.474 132 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 132 S C 1.510 176.085 174.600 -0.041 0.000 0.997 132 S CA 1.333 59.500 58.200 -0.054 0.000 0.949 132 S CB -0.296 62.882 63.200 -0.037 0.000 0.766 132 S HN 0.268 nan 8.310 nan 0.000 0.517 133 L N 0.825 122.016 121.223 -0.054 0.000 2.168 133 L HA 0.318 4.658 4.340 -0.000 0.000 0.203 133 L C 2.398 179.235 176.870 -0.054 0.000 1.078 133 L CA 0.990 55.798 54.840 -0.053 0.000 0.780 133 L CB -0.336 41.684 42.059 -0.065 0.000 0.939 133 L HN 0.301 nan 8.230 nan 0.000 0.451 134 I N -1.996 118.529 120.570 -0.076 0.000 2.339 134 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 134 I C 2.379 178.518 176.117 0.036 0.000 1.096 134 I CA 0.675 61.956 61.300 -0.031 0.000 1.408 134 I CB -0.482 37.441 38.000 -0.127 0.000 1.092 134 I HN 0.227 nan 8.210 nan 0.000 0.423 135 M N 0.966 120.555 119.600 -0.017 0.000 2.088 135 M HA -0.166 4.314 4.480 -0.000 0.000 0.256 135 M C -0.148 176.152 176.300 -0.001 0.000 1.071 135 M CA 2.438 57.725 55.300 -0.020 0.000 1.097 135 M CB -2.411 30.164 32.600 -0.042 0.000 1.315 135 M HN 0.032 nan 8.290 nan 0.000 0.406 136 P HA -0.190 nan 4.420 nan 0.000 0.215 136 P C 1.652 178.996 177.300 0.073 0.000 1.157 136 P CA 1.177 64.295 63.100 0.030 0.000 0.874 136 P CB -0.408 31.313 31.700 0.034 0.000 0.790 137 F N 0.063 119.977 119.950 -0.060 0.000 2.126 137 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 137 F C 1.821 177.581 175.800 -0.066 0.000 1.096 137 F CA 1.430 59.395 58.000 -0.057 0.000 1.255 137 F CB -1.098 37.866 39.000 -0.061 0.000 0.997 137 F HN -0.244 nan 8.300 nan 0.000 0.479 138 L N 0.514 121.648 121.223 -0.147 0.000 2.093 138 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 138 L C 2.188 178.908 176.870 -0.250 0.000 1.085 138 L CA 1.669 56.348 54.840 -0.267 0.000 0.755 138 L CB -1.261 40.724 42.059 -0.124 0.000 0.904 138 L HN 0.100 nan 8.230 nan 0.000 0.435 139 D N -0.964 119.344 120.400 -0.154 0.000 2.149 139 D HA -0.226 4.414 4.640 -0.000 0.000 0.198 139 D C 1.927 178.125 176.300 -0.170 0.000 0.990 139 D CA 1.213 55.130 54.000 -0.138 0.000 0.839 139 D CB -0.171 40.583 40.800 -0.078 0.000 0.948 139 D HN 0.480 nan 8.370 nan 0.000 0.460 140 N N 0.021 118.622 118.700 -0.165 0.000 2.148 140 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 140 N C 1.442 176.816 175.510 -0.227 0.000 1.031 140 N CA 0.617 53.585 53.050 -0.136 0.000 0.848 140 N CB 0.265 38.718 38.487 -0.057 0.000 1.005 140 N HN 0.016 nan 8.380 nan 0.000 0.427 141 Q N 0.191 119.746 119.800 -0.409 0.000 2.432 141 Q HA 0.066 4.406 4.340 -0.000 0.000 0.205 141 Q C 1.679 177.333 176.000 -0.576 0.000 0.945 141 Q CA 0.415 55.947 55.803 -0.453 0.000 0.924 141 Q CB 0.729 29.053 28.738 -0.689 0.000 1.016 141 Q HN 0.324 nan 8.270 nan 0.000 0.503 142 V N 0.441 119.989 119.914 -0.610 0.000 3.307 142 V HA 0.089 4.209 4.120 -0.000 0.000 0.244 142 V C 0.912 176.507 176.094 -0.831 0.000 1.196 142 V CA 0.580 62.497 62.300 -0.639 0.000 1.132 142 V CB 0.264 31.873 31.823 -0.356 0.000 0.875 142 V HN 0.248 nan 8.190 nan 0.000 0.468 143 N N -0.625 117.675 118.700 -0.667 0.000 2.238 143 N HA 0.198 4.938 4.740 -0.000 0.000 0.235 143 N C 0.684 175.989 175.510 -0.341 0.000 1.209 143 N CA 0.030 52.788 53.050 -0.486 0.000 0.879 143 N CB 1.012 39.364 38.487 -0.226 0.000 1.136 143 N HN 0.274 nan 8.380 nan 0.000 0.517 144 F N 0.168 120.043 119.950 -0.124 0.000 2.093 144 F HA -0.387 4.140 4.527 -0.000 0.000 0.422 144 F C 0.612 176.368 175.800 -0.073 0.000 1.007 144 F CA 1.517 59.456 58.000 -0.100 0.000 1.756 144 F CB -1.332 37.610 39.000 -0.096 0.000 0.985 144 F HN 0.113 nan 8.300 nan 0.000 0.233 145 Y N 0.865 121.235 120.300 0.117 0.000 2.387 145 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 145 Y C 0.114 176.074 175.900 0.099 0.000 1.067 145 Y CA -1.236 56.916 58.100 0.088 0.000 1.114 145 Y CB 0.952 39.434 38.460 0.037 0.000 1.208 145 Y HN 0.061 nan 8.280 nan 0.000 0.458 146 L N 4.219 125.466 121.223 0.041 0.000 2.426 146 L HA 0.264 4.604 4.340 -0.000 0.000 0.271 146 L C 0.464 177.562 176.870 0.380 0.000 1.169 146 L CA -0.393 54.560 54.840 0.188 0.000 0.836 146 L CB 0.468 42.588 42.059 0.101 0.000 1.112 146 L HN 0.663 nan 8.230 nan 0.000 0.465 147 S N 1.365 117.231 115.700 0.276 0.000 2.646 147 S HA 0.172 4.642 4.470 -0.000 0.000 0.276 147 S C 0.902 175.614 174.600 0.187 0.000 1.222 147 S CA -0.764 57.593 58.200 0.262 0.000 1.014 147 S CB 1.945 65.215 63.200 0.117 0.000 0.991 147 S HN 0.449 nan 8.310 nan 0.000 0.533 148 V N 1.565 121.359 119.914 -0.201 0.000 2.380 148 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 148 V C 2.221 178.223 176.094 -0.154 0.000 1.063 148 V CA 2.654 64.622 62.300 -0.553 0.000 1.055 148 V CB -1.114 30.136 31.823 -0.956 0.000 0.657 148 V HN 0.973 nan 8.190 nan 0.000 0.455 149 E N -0.141 120.008 120.200 -0.085 0.000 2.072 149 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 149 E C 2.154 178.760 176.600 0.009 0.000 0.985 149 E CA 1.494 57.875 56.400 -0.031 0.000 0.801 149 E CB -0.280 29.410 29.700 -0.017 0.000 0.750 149 E HN 0.681 nan 8.360 nan 0.000 0.452 150 E N 0.034 120.258 120.200 0.040 0.000 2.152 150 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 150 E C 1.825 178.466 176.600 0.069 0.000 0.983 150 E CA 0.526 56.958 56.400 0.054 0.000 0.818 150 E CB 0.003 29.743 29.700 0.066 0.000 0.758 150 E HN 0.073 nan 8.360 nan 0.000 0.467 151 V N 0.993 120.978 119.914 0.118 0.000 2.358 151 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 151 V C 2.255 178.409 176.094 0.101 0.000 1.047 151 V CA 1.381 63.772 62.300 0.151 0.000 1.035 151 V CB -0.407 31.610 31.823 0.325 0.000 0.658 151 V HN 0.357 nan 8.190 nan 0.000 0.452 152 I N -0.145 120.461 120.570 0.060 0.000 2.361 152 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 152 I C 2.414 178.517 176.117 -0.024 0.000 1.133 152 I CA 1.584 62.892 61.300 0.013 0.000 1.413 152 I CB -0.839 37.154 38.000 -0.012 0.000 1.073 152 I HN 0.398 nan 8.210 nan 0.000 0.424 153 K N 0.783 121.182 120.400 -0.001 0.000 2.057 153 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 153 K C 2.181 178.815 176.600 0.056 0.000 1.050 153 K CA 1.066 57.352 56.287 -0.001 0.000 0.935 153 K CB -0.109 32.402 32.500 0.018 0.000 0.715 153 K HN 0.264 nan 8.250 nan 0.000 0.439 154 L N 0.678 121.956 121.223 0.091 0.000 2.046 154 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 154 L C 2.381 179.383 176.870 0.220 0.000 1.077 154 L CA 0.894 55.837 54.840 0.172 0.000 0.747 154 L CB -0.575 41.518 42.059 0.056 0.000 0.896 154 L HN -0.010 nan 8.230 nan 0.000 0.432 155 V N -0.010 120.001 119.914 0.161 0.000 2.287 155 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 155 V C 2.648 178.889 176.094 0.246 0.000 1.053 155 V CA 1.826 64.264 62.300 0.231 0.000 1.027 155 V CB -0.627 31.283 31.823 0.144 0.000 0.646 155 V HN 0.424 nan 8.190 nan 0.000 0.447 156 R N -0.244 120.285 120.500 0.048 0.000 2.075 156 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 156 R C 2.067 178.394 176.300 0.045 0.000 1.126 156 R CA 1.616 57.693 56.100 -0.038 0.000 0.963 156 R CB -0.420 29.733 30.300 -0.245 0.000 0.858 156 R HN 0.484 nan 8.270 nan 0.000 0.435 157 D N 0.032 120.467 120.400 0.057 0.000 2.178 157 D HA -0.051 4.589 4.640 -0.000 0.000 0.202 157 D C 1.855 178.128 176.300 -0.045 0.000 0.974 157 D CA 1.032 55.039 54.000 0.012 0.000 0.841 157 D CB -0.063 40.768 40.800 0.053 0.000 0.953 157 D HN -0.001 nan 8.370 nan 0.000 0.478 158 S N -0.215 115.536 115.700 0.085 0.000 2.368 158 S HA -0.102 4.368 4.470 -0.000 0.000 0.225 158 S C 1.707 176.219 174.600 -0.147 0.000 1.030 158 S CA 0.704 58.892 58.200 -0.020 0.000 0.999 158 S CB -0.207 63.066 63.200 0.123 0.000 0.844 158 S HN 0.201 nan 8.310 nan 0.000 0.459 159 F N 1.870 121.797 119.950 -0.038 0.000 2.234 159 F HA -0.057 4.470 4.527 -0.000 0.000 0.296 159 F C 2.901 178.670 175.800 -0.052 0.000 1.089 159 F CA 1.364 59.340 58.000 -0.040 0.000 1.343 159 F CB -1.121 37.861 39.000 -0.030 0.000 1.040 159 F HN 0.250 nan 8.300 nan 0.000 0.498 160 T N -3.378 111.232 114.554 0.094 0.000 2.833 160 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 160 T C 2.113 176.796 174.700 -0.028 0.000 1.054 160 T CA 1.521 63.637 62.100 0.026 0.000 1.135 160 T CB -0.679 68.186 68.868 -0.005 0.000 0.869 160 T HN 0.110 nan 8.240 nan 0.000 0.466 161 S N 1.849 117.496 115.700 -0.090 0.000 2.357 161 S HA 0.195 4.665 4.470 -0.000 0.000 0.221 161 S C 2.688 177.226 174.600 -0.104 0.000 1.031 161 S CA 0.823 58.943 58.200 -0.134 0.000 0.982 161 S CB -0.834 62.214 63.200 -0.253 0.000 0.853 161 S HN 0.739 nan 8.310 nan 0.000 0.458 162 A N 1.389 124.130 122.820 -0.131 0.000 1.908 162 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 162 A C 2.267 179.840 177.584 -0.017 0.000 1.181 162 A CA 2.083 54.053 52.037 -0.112 0.000 0.627 162 A CB -1.366 17.489 19.000 -0.243 0.000 0.818 162 A HN 0.481 nan 8.150 nan 0.000 0.445 163 T N 0.006 114.564 114.554 0.006 0.000 2.881 163 T HA -0.098 4.252 4.350 -0.000 0.000 0.270 163 T C 1.698 176.422 174.700 0.041 0.000 1.068 163 T CA 1.399 63.529 62.100 0.051 0.000 1.131 163 T CB -0.172 68.737 68.868 0.069 0.000 0.871 163 T HN 0.496 nan 8.240 nan 0.000 0.479 164 E N 0.885 121.092 120.200 0.012 0.000 2.107 164 E HA 0.017 4.367 4.350 -0.000 0.000 0.191 164 E C 2.170 178.775 176.600 0.009 0.000 0.982 164 E CA 0.753 57.156 56.400 0.005 0.000 0.809 164 E CB 0.055 29.744 29.700 -0.018 0.000 0.756 164 E HN 0.286 nan 8.360 nan 0.000 0.459 165 R N -0.378 120.130 120.500 0.013 0.000 2.365 165 R HA 0.138 4.478 4.340 -0.000 0.000 0.223 165 R C 0.152 176.469 176.300 0.028 0.000 0.899 165 R CA 0.045 56.152 56.100 0.011 0.000 1.059 165 R CB 0.141 30.438 30.300 -0.005 0.000 1.086 165 R HN 0.171 nan 8.270 nan 0.000 0.522 166 H N 0.832 119.889 119.070 -0.021 0.000 2.587 166 H HA 0.196 4.752 4.556 -0.000 0.000 0.325 166 H C 1.610 176.938 175.328 0.000 0.000 1.012 166 H CA -0.324 55.714 56.048 -0.016 0.000 1.213 166 H CB 0.979 30.721 29.762 -0.033 0.000 1.431 166 H HN -0.010 nan 8.280 nan 0.000 0.492 167 I N 0.990 121.556 120.570 -0.006 0.000 2.700 167 I HA -0.151 4.019 4.170 -0.000 0.000 0.261 167 I C 0.726 176.934 176.117 0.152 0.000 1.219 167 I CA 1.160 62.498 61.300 0.064 0.000 1.463 167 I CB 0.007 38.010 38.000 0.005 0.000 1.092 167 I HN 0.599 nan 8.210 nan 0.000 0.452 168 Q N 1.029 121.044 119.800 0.360 0.000 2.360 168 Q HA 0.283 4.623 4.340 -0.000 0.000 0.202 168 Q C -0.050 176.035 176.000 0.142 0.000 0.915 168 Q CA -0.015 55.924 55.803 0.226 0.000 0.943 168 Q CB 1.012 29.887 28.738 0.229 0.000 1.064 168 Q HN 0.401 nan 8.270 nan 0.000 0.511 169 V N 0.368 120.374 119.914 0.153 0.000 2.459 169 V HA 0.782 4.902 4.120 -0.000 0.000 0.295 169 V C 0.409 176.573 176.094 0.116 0.000 1.029 169 V CA -0.150 62.205 62.300 0.091 0.000 0.874 169 V CB 1.310 33.145 31.823 0.020 0.000 0.985 169 V HN 0.402 nan 8.190 nan 0.000 0.438 170 G N 2.571 111.448 108.800 0.128 0.000 2.367 170 G HA2 0.407 4.367 3.960 -0.000 0.000 0.272 170 G HA3 0.407 4.367 3.960 -0.000 0.000 0.272 170 G C -0.573 174.400 174.900 0.122 0.000 1.271 170 G CA 0.347 45.518 45.100 0.119 0.000 0.893 170 G HN 0.501 nan 8.290 nan 0.000 0.485 171 D N -1.145 119.322 120.400 0.111 0.000 3.958 171 D HA -0.165 4.475 4.640 -0.000 0.000 0.210 171 D C 0.891 177.286 176.300 0.159 0.000 1.329 171 D CA 3.529 57.610 54.000 0.135 0.000 2.355 171 D CB -1.381 39.512 40.800 0.156 0.000 1.233 171 D HN 1.887 nan 8.370 nan 0.000 0.407 172 G N -0.556 108.347 108.800 0.171 0.000 2.673 172 G HA2 0.534 4.494 3.960 -0.000 0.000 0.292 172 G HA3 0.534 4.494 3.960 -0.000 0.000 0.292 172 G C -2.155 172.778 174.900 0.055 0.000 1.450 172 G CA -0.330 44.856 45.100 0.142 0.000 0.837 172 G HN 0.285 nan 8.290 nan 0.000 0.505 173 L N 0.251 121.366 121.223 -0.180 0.000 2.349 173 L HA 0.815 5.155 4.340 -0.000 0.000 0.278 173 L C -0.451 176.397 176.870 -0.038 0.000 0.996 173 L CA -0.773 53.935 54.840 -0.220 0.000 0.825 173 L CB 1.888 43.748 42.059 -0.332 0.000 1.243 173 L HN 0.651 nan 8.230 nan 0.000 0.412 174 E N 5.204 125.428 120.200 0.040 0.000 2.165 174 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 174 E C -1.472 175.138 176.600 0.016 0.000 0.889 174 E CA -0.499 56.002 56.400 0.167 0.000 0.756 174 E CB 1.189 31.011 29.700 0.202 0.000 1.131 174 E HN 0.688 nan 8.360 nan 0.000 0.411 175 I N 4.517 125.123 120.570 0.060 0.000 2.441 175 I HA 0.311 4.481 4.170 -0.000 0.000 0.295 175 I C -0.957 175.194 176.117 0.057 0.000 0.994 175 I CA -1.089 60.236 61.300 0.042 0.000 1.144 175 I CB 1.372 39.417 38.000 0.076 0.000 1.314 175 I HN 0.410 nan 8.210 nan 0.000 0.445 176 L N 7.117 128.369 121.223 0.049 0.000 2.298 176 L HA 0.492 4.832 4.340 -0.000 0.000 0.284 176 L C -0.584 176.335 176.870 0.082 0.000 1.013 176 L CA -0.151 54.722 54.840 0.055 0.000 0.824 176 L CB 1.364 43.446 42.059 0.038 0.000 1.221 176 L HN 0.378 nan 8.230 nan 0.000 0.418 177 I N 4.231 124.851 120.570 0.083 0.000 2.359 177 I HA 0.449 4.619 4.170 -0.000 0.000 0.294 177 I C -0.349 175.835 176.117 0.112 0.000 0.987 177 I CA -0.444 60.922 61.300 0.111 0.000 1.225 177 I CB 1.680 39.718 38.000 0.064 0.000 1.366 177 I HN 0.115 nan 8.210 nan 0.000 0.466 178 V N 5.262 125.269 119.914 0.155 0.000 2.417 178 V HA 0.731 4.851 4.120 -0.000 0.000 0.291 178 V C 0.195 176.385 176.094 0.161 0.000 1.024 178 V CA -0.402 61.977 62.300 0.131 0.000 0.861 178 V CB 1.511 33.402 31.823 0.113 0.000 0.985 178 V HN 0.933 nan 8.190 nan 0.000 0.436 179 T N 1.330 115.955 114.554 0.118 0.000 2.831 179 T HA 0.592 4.942 4.350 -0.000 0.000 0.287 179 T C -0.216 174.531 174.700 0.079 0.000 1.070 179 T CA -1.069 61.102 62.100 0.118 0.000 1.010 179 T CB 1.818 70.744 68.868 0.096 0.000 1.264 179 T HN 0.695 nan 8.240 nan 0.000 0.532 183 G N 0.328 109.152 108.800 0.040 0.000 2.250 183 G HA2 0.126 4.086 3.960 -0.000 0.000 0.252 183 G HA3 0.126 4.086 3.960 -0.000 0.000 0.252 183 G C -1.715 173.215 174.900 0.050 0.000 1.325 183 G CA -0.251 44.873 45.100 0.040 0.000 1.091 183 G HN 0.130 nan 8.290 nan 0.000 0.476 184 V N 1.320 121.261 119.914 0.046 0.000 2.409 184 V HA 0.747 4.867 4.120 -0.000 0.000 0.291 184 V C 0.470 176.589 176.094 0.041 0.000 1.020 184 V CA -0.499 61.832 62.300 0.052 0.000 0.848 184 V CB 1.344 33.201 31.823 0.056 0.000 0.990 184 V HN 0.883 nan 8.190 nan 0.000 0.430 185 R N 3.827 124.352 120.500 0.041 0.000 2.787 185 R HA 0.714 5.054 4.340 -0.000 0.000 0.271 185 R C -0.954 175.368 176.300 0.036 0.000 0.993 185 R CA -0.824 55.295 56.100 0.031 0.000 0.993 185 R CB 1.850 32.163 30.300 0.021 0.000 1.155 185 R HN 0.673 nan 8.270 nan 0.000 0.486 186 K N 1.518 121.935 120.400 0.030 0.000 2.318 186 K HA 0.360 4.680 4.320 -0.000 0.000 0.249 186 K C -1.192 175.428 176.600 0.034 0.000 0.942 186 K CA -0.733 55.577 56.287 0.038 0.000 0.808 186 K CB 2.399 34.919 32.500 0.033 0.000 1.189 186 K HN 0.500 nan 8.250 nan 0.000 0.428 187 E N 1.501 121.734 120.200 0.056 0.000 2.314 187 E HA 0.390 4.740 4.350 -0.000 0.000 0.272 187 E C -1.691 174.927 176.600 0.031 0.000 0.884 187 E CA -0.847 55.561 56.400 0.013 0.000 0.753 187 E CB 2.144 31.905 29.700 0.102 0.000 1.213 187 E HN 0.308 nan 8.360 nan 0.000 0.432 188 F N 2.488 122.218 119.950 -0.367 0.000 2.547 188 F HA 0.501 5.028 4.527 -0.000 0.000 0.316 188 F C -1.867 173.571 175.800 -0.602 0.000 1.121 188 F CA -0.578 57.240 58.000 -0.304 0.000 0.911 188 F CB 1.045 39.936 39.000 -0.183 0.000 1.179 188 F HN 0.366 nan 8.300 nan 0.000 0.443 189 Y N 3.461 123.183 120.300 -0.963 0.000 2.442 189 Y HA 0.387 4.937 4.550 -0.000 0.000 0.344 189 Y C -0.051 175.269 175.900 -0.966 0.000 0.976 189 Y CA -1.098 56.560 58.100 -0.737 0.000 1.040 189 Y CB 1.589 39.833 38.460 -0.361 0.000 1.228 189 Y HN 0.494 nan 8.280 nan 0.000 0.451 190 E N 2.966 122.887 120.200 -0.464 0.000 2.392 190 E HA 0.436 4.786 4.350 -0.000 0.000 0.259 190 E C -0.953 175.583 176.600 -0.107 0.000 1.108 190 E CA -0.248 55.998 56.400 -0.257 0.000 0.916 190 E CB 1.189 30.849 29.700 -0.068 0.000 0.989 190 E HN 0.498 nan 8.360 nan 0.000 0.432 191 L N 0.988 122.193 121.223 -0.029 0.000 2.327 191 L HA 0.373 4.713 4.340 -0.000 0.000 0.258 191 L C -0.037 176.858 176.870 0.041 0.000 1.024 191 L CA -1.060 53.791 54.840 0.018 0.000 0.825 191 L CB 1.756 43.846 42.059 0.051 0.000 1.386 191 L HN 0.282 nan 8.230 nan 0.000 0.417 192 K N 0.518 120.944 120.400 0.044 0.000 2.485 192 K HA 0.034 4.354 4.320 -0.000 0.000 0.277 192 K C 0.284 176.920 176.600 0.060 0.000 0.990 192 K CA 0.370 56.685 56.287 0.046 0.000 0.994 192 K CB 0.539 33.062 32.500 0.040 0.000 0.906 192 K HN 0.415 nan 8.250 nan 0.000 0.488 193 R N 1.357 121.892 120.500 0.058 0.000 2.393 193 R HA -0.010 4.330 4.340 -0.000 0.000 0.244 193 R C 0.074 176.412 176.300 0.063 0.000 0.920 193 R CA -0.057 56.083 56.100 0.067 0.000 1.076 193 R CB 0.090 30.430 30.300 0.066 0.000 1.119 193 R HN 0.692 nan 8.270 nan 0.000 0.524 194 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 0.044 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683