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 3cdd_1_B DATA FIRST_RESID 3 DATA SEQUENCE EEIVLKAGGK IYQGWTKIGI TRSLEAXSGA FDLEXTYKFL GNDAQYKAFI DATA SEQUENCE EPIKQGQACT VDIGGERVIT GYVDDWVPSY DESTITISVS GRDKTADLVD DATA SEQUENCE CSIDYPSGQF NNQTLTQIAD IVCKPFGIKV IVNTDVGEPF QRIQIEQGET DATA SEQUENCE PHELLARLAK QRGVLLTSDT FGNLVITRAS KTKAGVSLIL GDNVKAARGR DATA SEQUENCE FSWRQRFSKF TIKXXXXXXX XXXXXXXXXX GGIKADVTDS EIGRYRPLII DATA SEQUENCE VNEEVTTAEG AAKRGQWERQ RSIGKSNXAE YTVTGWRIPQ TGKLWNINTL DATA SEQUENCE VPVIDEIXGL DEEXLIASIL FSEDDAGRLA VISVVRPDAX DIP 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.635 176.600 0.058 0.000 1.382 3 E CA 0.000 56.419 56.400 0.032 0.000 0.976 3 E CB 0.000 29.726 29.700 0.043 0.000 0.812 4 E N 2.492 122.736 120.200 0.073 0.000 2.349 4 E HA 0.326 4.676 4.350 0.000 0.000 0.262 4 E C -0.128 176.568 176.600 0.159 0.000 1.088 4 E CA -0.701 55.766 56.400 0.112 0.000 0.899 4 E CB 1.250 31.008 29.700 0.096 0.000 1.044 4 E HN 0.415 nan 8.360 nan 0.000 0.420 5 I N 1.320 122.030 120.570 0.232 0.000 2.315 5 I HA 0.092 4.262 4.170 0.000 0.000 0.291 5 I C -0.308 175.967 176.117 0.263 0.000 1.006 5 I CA -0.385 61.052 61.300 0.228 0.000 1.265 5 I CB 1.204 39.369 38.000 0.275 0.000 1.387 5 I HN 0.039 nan 8.210 nan 0.000 0.475 6 V N 7.159 127.171 119.914 0.164 0.000 2.409 6 V HA 0.403 4.523 4.120 0.000 0.000 0.291 6 V C -0.402 175.781 176.094 0.149 0.000 1.020 6 V CA -0.772 61.647 62.300 0.199 0.000 0.848 6 V CB 1.716 33.607 31.823 0.113 0.000 0.990 6 V HN 0.482 nan 8.190 nan 0.000 0.430 7 L N 5.941 127.345 121.223 0.303 0.000 2.275 7 L HA 0.551 4.891 4.340 0.000 0.000 0.288 7 L C -0.145 176.900 176.870 0.292 0.000 1.046 7 L CA 0.277 55.237 54.840 0.200 0.000 0.805 7 L CB 0.770 42.989 42.059 0.266 0.000 1.193 7 L HN 0.557 nan 8.230 nan 0.000 0.426 8 K N 4.989 125.479 120.400 0.150 0.000 2.358 8 K HA 0.860 5.180 4.320 0.000 0.000 0.260 8 K C -1.218 175.474 176.600 0.154 0.000 0.956 8 K CA -0.590 55.782 56.287 0.142 0.000 0.834 8 K CB 1.795 34.331 32.500 0.061 0.000 1.102 8 K HN 0.748 nan 8.250 nan 0.000 0.431 9 A N 1.051 124.005 122.820 0.224 0.000 2.566 9 A HA 0.636 4.956 4.320 0.000 0.000 0.297 9 A C 0.183 177.877 177.584 0.183 0.000 1.059 9 A CA -0.161 51.997 52.037 0.202 0.000 0.691 9 A CB 1.393 20.533 19.000 0.232 0.000 1.282 9 A HN 0.754 nan 8.150 nan 0.000 0.401 10 G N 0.442 109.315 108.800 0.122 0.000 2.356 10 G HA2 0.183 4.143 3.960 0.000 0.000 0.296 10 G HA3 0.183 4.143 3.960 0.000 0.000 0.296 10 G C 1.772 176.708 174.900 0.059 0.000 1.022 10 G CA 1.588 46.741 45.100 0.089 0.000 0.961 10 G HN 2.937 nan 8.290 nan 0.000 0.510 11 G N -1.663 107.163 108.800 0.044 0.000 2.189 11 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 11 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 11 G C 0.440 175.328 174.900 -0.021 0.000 0.975 11 G CA 1.480 46.588 45.100 0.013 0.000 0.644 11 G HN 0.996 nan 8.290 nan 0.000 0.537 12 K N -0.790 119.593 120.400 -0.027 0.000 2.221 12 K HA 0.792 5.112 4.320 0.000 0.000 0.243 12 K C -0.686 175.765 176.600 -0.249 0.000 0.968 12 K CA -0.985 55.194 56.287 -0.181 0.000 0.846 12 K CB 1.553 33.898 32.500 -0.259 0.000 1.141 12 K HN 0.083 nan 8.250 nan 0.000 0.434 13 I N 1.886 122.187 120.570 -0.448 0.000 2.498 13 I HA 0.294 4.464 4.170 0.000 0.000 0.290 13 I C -1.483 174.368 176.117 -0.443 0.000 1.032 13 I CA -0.463 60.674 61.300 -0.271 0.000 1.073 13 I CB 1.295 39.226 38.000 -0.116 0.000 1.251 13 I HN 0.430 nan 8.210 nan 0.000 0.426 14 Y N 5.071 125.442 120.300 0.118 0.000 2.391 14 Y HA 0.666 5.216 4.550 0.000 0.000 0.341 14 Y C -0.044 175.922 175.900 0.111 0.000 0.965 14 Y CA -0.775 57.369 58.100 0.074 0.000 1.067 14 Y CB 1.624 40.212 38.460 0.213 0.000 1.199 14 Y HN 0.523 nan 8.280 nan 0.000 0.450 15 Q N 0.117 119.908 119.800 -0.016 0.000 2.857 15 Q HA 0.691 5.031 4.340 0.000 0.000 0.319 15 Q C 0.087 175.887 176.000 -0.333 0.000 0.963 15 Q CA -1.149 54.626 55.803 -0.048 0.000 0.770 15 Q CB 2.019 30.801 28.738 0.072 0.000 1.492 15 Q HN 0.954 nan 8.270 nan 0.000 0.493 16 G N 0.038 108.759 108.800 -0.131 0.000 2.256 16 G HA2 -0.235 3.725 3.960 0.000 0.000 0.272 16 G HA3 -0.235 3.725 3.960 0.000 0.000 0.272 16 G C -0.907 173.886 174.900 -0.178 0.000 1.076 16 G CA 0.091 45.117 45.100 -0.124 0.000 0.882 16 G HN 0.421 nan 8.290 nan 0.000 0.497 17 W N -0.266 121.081 121.300 0.079 0.000 2.190 17 W HA 0.450 5.110 4.660 0.000 0.000 0.330 17 W C 1.810 178.347 176.519 0.030 0.000 1.299 17 W CA 0.220 57.611 57.345 0.077 0.000 1.215 17 W CB 0.651 30.179 29.460 0.114 0.000 1.147 17 W HN 0.309 nan 8.180 nan 0.000 0.563 18 T N -1.519 113.167 114.554 0.219 0.000 3.057 18 T HA 0.096 4.446 4.350 0.000 0.000 0.254 18 T C 0.352 175.131 174.700 0.131 0.000 1.094 18 T CA 0.214 62.369 62.100 0.092 0.000 1.088 18 T CB 0.234 69.081 68.868 -0.036 0.000 0.934 18 T HN 0.356 nan 8.240 nan 0.000 0.497 19 K N 0.295 120.813 120.400 0.197 0.000 2.525 19 K HA 0.655 4.975 4.320 0.000 0.000 0.254 19 K C -2.075 174.623 176.600 0.164 0.000 0.934 19 K CA -0.917 55.464 56.287 0.156 0.000 0.802 19 K CB 1.897 34.459 32.500 0.104 0.000 1.295 19 K HN 0.181 nan 8.250 nan 0.000 0.433 20 I N 1.639 122.303 120.570 0.157 0.000 2.686 20 I HA 0.489 4.659 4.170 0.000 0.000 0.295 20 I C -0.403 175.779 176.117 0.108 0.000 1.114 20 I CA -0.883 60.489 61.300 0.120 0.000 1.038 20 I CB 2.539 40.670 38.000 0.219 0.000 1.238 20 I HN 0.747 nan 8.210 nan 0.000 0.420 21 G N 6.398 115.225 108.800 0.045 0.000 2.719 21 G HA2 0.731 4.691 3.960 0.000 0.000 0.284 21 G HA3 0.731 4.691 3.960 0.000 0.000 0.284 21 G C -1.295 173.611 174.900 0.011 0.000 1.488 21 G CA -0.210 44.908 45.100 0.029 0.000 1.139 21 G HN 0.419 nan 8.290 nan 0.000 0.552 22 I N 1.918 122.486 120.570 -0.005 0.000 2.418 22 I HA 0.385 4.555 4.170 0.000 0.000 0.287 22 I C -0.253 175.896 176.117 0.053 0.000 1.008 22 I CA -0.492 60.819 61.300 0.019 0.000 1.104 22 I CB 2.580 40.540 38.000 -0.067 0.000 1.264 22 I HN 0.260 nan 8.210 nan 0.000 0.438 23 T N 6.421 120.991 114.554 0.026 0.000 2.792 23 T HA 0.548 4.898 4.350 0.000 0.000 0.280 23 T C -0.339 174.370 174.700 0.015 0.000 0.990 23 T CA -0.730 61.364 62.100 -0.011 0.000 0.960 23 T CB 1.031 69.873 68.868 -0.043 0.000 0.939 23 T HN 0.421 nan 8.240 nan 0.000 0.439 24 R N 1.777 122.288 120.500 0.019 0.000 2.621 24 R HA 0.768 5.109 4.340 0.000 0.000 0.292 24 R C -0.922 175.374 176.300 -0.007 0.000 0.969 24 R CA -0.828 55.288 56.100 0.025 0.000 0.887 24 R CB 2.226 32.576 30.300 0.083 0.000 1.180 24 R HN 0.567 nan 8.270 nan 0.000 0.450 25 S N 1.747 117.440 115.700 -0.011 0.000 2.540 25 S HA 0.202 4.672 4.470 0.000 0.000 0.275 25 S C 0.119 174.714 174.600 -0.009 0.000 1.123 25 S CA -0.649 57.539 58.200 -0.020 0.000 0.907 25 S CB 1.630 64.809 63.200 -0.034 0.000 1.081 25 S HN 0.607 nan 8.310 nan 0.000 0.476 26 L N 4.241 125.462 121.223 -0.004 0.000 2.201 26 L HA 0.261 4.601 4.340 0.000 0.000 0.212 26 L C 1.731 178.603 176.870 0.003 0.000 1.105 26 L CA 1.946 56.789 54.840 0.005 0.000 0.775 26 L CB -0.347 41.717 42.059 0.009 0.000 0.913 26 L HN 0.844 nan 8.230 nan 0.000 0.440 27 E N -0.385 119.811 120.200 -0.005 0.000 2.442 27 E HA 0.174 4.524 4.350 0.000 0.000 0.195 27 E C 0.825 177.419 176.600 -0.009 0.000 1.030 27 E CA 0.299 56.698 56.400 -0.002 0.000 0.869 27 E CB 0.155 29.849 29.700 -0.009 0.000 0.857 27 E HN 0.582 nan 8.360 nan 0.000 0.505 31 G N 0.633 109.423 108.800 -0.017 0.000 2.614 31 G HA2 0.606 4.567 3.960 0.000 0.000 0.239 31 G HA3 0.606 4.567 3.960 0.000 0.000 0.239 31 G C 0.108 175.019 174.900 0.017 0.000 1.240 31 G CA -0.141 44.960 45.100 0.001 0.000 0.842 31 G HN 1.633 nan 8.290 nan 0.000 0.584 32 A N 0.487 123.321 122.820 0.024 0.000 2.475 32 A HA 0.843 5.164 4.320 0.000 0.000 0.301 32 A C -0.833 176.798 177.584 0.079 0.000 1.059 32 A CA -0.763 51.273 52.037 -0.003 0.000 0.710 32 A CB 1.314 20.270 19.000 -0.073 0.000 1.288 32 A HN 1.433 nan 8.150 nan 0.000 0.408 33 F N -0.126 119.770 119.950 -0.089 0.000 2.588 33 F HA 0.872 5.399 4.527 0.000 0.000 0.314 33 F C -1.031 174.696 175.800 -0.122 0.000 1.069 33 F CA -0.948 56.980 58.000 -0.120 0.000 0.931 33 F CB 1.903 40.809 39.000 -0.157 0.000 1.260 33 F HN 0.386 nan 8.300 nan 0.000 0.465 34 D N 2.690 123.100 120.400 0.018 0.000 2.788 34 D HA 0.554 5.194 4.640 0.000 0.000 0.247 34 D C -1.619 174.653 176.300 -0.047 0.000 1.236 34 D CA -0.134 53.826 54.000 -0.066 0.000 0.898 34 D CB 2.116 42.872 40.800 -0.074 0.000 1.401 34 D HN 0.728 nan 8.370 nan 0.000 0.549 35 L N 2.735 123.878 121.223 -0.133 0.000 2.409 35 L HA 0.552 4.892 4.340 0.000 0.000 0.272 35 L C 0.067 176.862 176.870 -0.124 0.000 0.980 35 L CA -0.687 53.915 54.840 -0.398 0.000 0.826 35 L CB 2.447 43.738 42.059 -1.279 0.000 1.268 35 L HN 0.338 nan 8.230 nan 0.000 0.407 39 Y N 1.229 121.480 120.300 -0.082 0.000 2.373 39 Y HA 0.664 5.214 4.550 0.000 0.000 0.336 39 Y C 0.360 176.188 175.900 -0.121 0.000 0.979 39 Y CA -0.936 57.089 58.100 -0.125 0.000 1.080 39 Y CB 1.873 40.228 38.460 -0.176 0.000 1.190 39 Y HN 0.381 nan 8.280 nan 0.000 0.446 40 K N 1.603 121.956 120.400 -0.079 0.000 2.280 40 K HA 0.587 4.907 4.320 0.000 0.000 0.234 40 K C -0.968 175.477 176.600 -0.259 0.000 1.028 40 K CA -1.066 55.007 56.287 -0.356 0.000 0.882 40 K CB 1.204 33.212 32.500 -0.820 0.000 1.194 40 K HN 0.513 nan 8.250 nan 0.000 0.458 41 F N -0.315 119.652 119.950 0.028 0.000 3.067 41 F HA -0.242 4.285 4.527 0.000 0.000 0.279 41 F C -0.256 175.551 175.800 0.011 0.000 0.945 41 F CA -0.017 57.992 58.000 0.015 0.000 0.948 41 F CB -2.061 36.947 39.000 0.013 0.000 0.898 41 F HN 0.275 nan 8.300 nan 0.000 0.746 42 L N 0.400 121.673 121.223 0.083 0.000 2.416 42 L HA 0.454 4.795 4.340 0.000 0.000 0.272 42 L C 1.531 178.420 176.870 0.032 0.000 1.161 42 L CA 0.280 55.146 54.840 0.044 0.000 0.845 42 L CB 0.336 42.385 42.059 -0.017 0.000 1.119 42 L HN 0.396 nan 8.230 nan 0.000 0.464 43 G N 1.131 109.948 108.800 0.030 0.000 2.712 43 G HA2 -0.110 3.850 3.960 0.000 0.000 0.258 43 G HA3 -0.110 3.850 3.960 0.000 0.000 0.258 43 G C 0.765 175.666 174.900 0.003 0.000 1.241 43 G CA -0.290 44.823 45.100 0.021 0.000 0.923 43 G HN 0.744 nan 8.290 nan 0.000 0.548 44 N N -0.456 118.251 118.700 0.013 0.000 2.216 44 N HA -0.082 4.658 4.740 0.000 0.000 0.183 44 N C 1.511 177.033 175.510 0.021 0.000 1.017 44 N CA 1.057 54.118 53.050 0.018 0.000 0.861 44 N CB 0.048 38.552 38.487 0.029 0.000 0.986 44 N HN 0.441 nan 8.380 nan 0.000 0.428 45 D N -0.413 119.997 120.400 0.016 0.000 2.271 45 D HA 0.135 4.775 4.640 0.000 0.000 0.206 45 D C 1.546 177.848 176.300 0.005 0.000 0.967 45 D CA 0.408 54.419 54.000 0.017 0.000 0.867 45 D CB -0.069 40.741 40.800 0.016 0.000 0.960 45 D HN 0.237 nan 8.370 nan 0.000 0.509 46 A N 1.016 123.830 122.820 -0.010 0.000 2.014 46 A HA -0.103 4.217 4.320 0.000 0.000 0.218 46 A C 1.222 178.773 177.584 -0.055 0.000 1.163 46 A CA 0.407 52.428 52.037 -0.027 0.000 0.652 46 A CB -0.616 18.369 19.000 -0.027 0.000 0.808 46 A HN 0.355 nan 8.150 nan 0.000 0.449 47 Q N -2.002 117.740 119.800 -0.096 0.000 2.421 47 Q HA 0.236 4.576 4.340 0.000 0.000 0.255 47 Q C -0.628 175.256 176.000 -0.195 0.000 1.013 47 Q CA -0.097 55.552 55.803 -0.257 0.000 0.895 47 Q CB -0.197 28.286 28.738 -0.425 0.000 1.271 47 Q HN 0.536 nan 8.270 nan 0.000 0.460 48 Y N -1.542 118.711 120.300 -0.079 0.000 3.825 48 Y HA -0.281 4.269 4.550 0.000 0.000 0.221 48 Y C -0.325 175.462 175.900 -0.188 0.000 1.195 48 Y CA 0.934 58.909 58.100 -0.210 0.000 1.699 48 Y CB -1.168 37.212 38.460 -0.134 0.000 1.531 48 Y HN 0.645 nan 8.280 nan 0.000 0.640 49 K N 1.077 121.451 120.400 -0.043 0.000 2.426 49 K HA 0.770 5.091 4.320 0.000 0.000 0.254 49 K C -0.246 176.324 176.600 -0.051 0.000 0.936 49 K CA -0.180 56.086 56.287 -0.035 0.000 0.801 49 K CB 1.372 33.866 32.500 -0.010 0.000 1.139 49 K HN 0.176 nan 8.250 nan 0.000 0.424 50 A N 3.866 126.637 122.820 -0.081 0.000 2.488 50 A HA 0.162 4.482 4.320 0.000 0.000 0.249 50 A C 0.475 178.011 177.584 -0.080 0.000 1.083 50 A CA -0.047 51.905 52.037 -0.142 0.000 0.768 50 A CB -0.411 18.519 19.000 -0.117 0.000 1.017 50 A HN 0.793 nan 8.150 nan 0.000 0.496 51 F N 1.194 121.119 119.950 -0.041 0.000 2.746 51 F HA 0.577 5.104 4.527 0.000 0.000 0.297 51 F C 0.229 176.029 175.800 0.000 0.000 1.113 51 F CA -0.390 57.562 58.000 -0.079 0.000 1.367 51 F CB 0.080 38.946 39.000 -0.224 0.000 1.111 51 F HN 0.319 nan 8.300 nan 0.000 0.590 52 I N 0.600 121.055 120.570 -0.192 0.000 2.722 52 I HA 0.206 4.376 4.170 0.000 0.000 0.295 52 I C -0.738 175.345 176.117 -0.056 0.000 1.161 52 I CA -1.030 60.257 61.300 -0.023 0.000 1.032 52 I CB 2.265 40.329 38.000 0.107 0.000 1.244 52 I HN -0.029 nan 8.210 nan 0.000 0.421 53 E N 7.053 127.248 120.200 -0.009 0.000 2.414 53 E HA 0.150 4.500 4.350 0.000 0.000 0.263 53 E C -2.244 174.265 176.600 -0.151 0.000 1.000 53 E CA -1.161 55.209 56.400 -0.049 0.000 0.914 53 E CB 0.644 30.331 29.700 -0.022 0.000 0.948 53 E HN 0.204 nan 8.360 nan 0.000 0.444 54 P HA -0.039 nan 4.420 nan 0.000 0.262 54 P C -0.768 175.988 177.300 -0.907 0.000 1.182 54 P CA 0.531 63.150 63.100 -0.802 0.000 0.761 54 P CB 0.274 31.630 31.700 -0.575 0.000 0.795 55 I N 3.697 123.484 120.570 -1.304 0.000 2.436 55 I HA 0.048 4.218 4.170 0.000 0.000 0.289 55 I C 0.912 176.641 176.117 -0.646 0.000 1.083 55 I CA -0.168 60.731 61.300 -0.670 0.000 1.372 55 I CB 0.079 37.833 38.000 -0.410 0.000 1.408 55 I HN 0.167 nan 8.210 nan 0.000 0.516 56 K N 6.879 127.083 120.400 -0.327 0.000 2.368 56 K HA 0.095 4.415 4.320 0.000 0.000 0.282 56 K C 0.187 176.764 176.600 -0.038 0.000 1.035 56 K CA -0.638 55.531 56.287 -0.196 0.000 0.973 56 K CB 0.501 32.941 32.500 -0.100 0.000 0.957 56 K HN 0.476 nan 8.250 nan 0.000 0.474 57 Q N 1.583 121.403 119.800 0.035 0.000 2.395 57 Q HA 0.061 4.401 4.340 0.000 0.000 0.271 57 Q C 0.665 176.709 176.000 0.073 0.000 1.026 57 Q CA 0.847 56.708 55.803 0.097 0.000 0.900 57 Q CB 0.768 29.581 28.738 0.127 0.000 1.266 57 Q HN 0.905 nan 8.270 nan 0.000 0.430 58 G N 1.515 110.371 108.800 0.094 0.000 2.213 58 G HA2 -0.269 3.691 3.960 0.000 0.000 0.236 58 G HA3 -0.269 3.691 3.960 0.000 0.000 0.236 58 G C -0.042 174.942 174.900 0.141 0.000 0.991 58 G CA 0.235 45.381 45.100 0.076 0.000 0.629 58 G HN 0.635 nan 8.290 nan 0.000 0.517 59 Q N 0.839 120.736 119.800 0.162 0.000 2.364 59 Q HA 0.539 4.879 4.340 0.000 0.000 0.267 59 Q C 0.835 177.011 176.000 0.293 0.000 0.999 59 Q CA 0.173 56.088 55.803 0.187 0.000 0.886 59 Q CB 1.035 29.855 28.738 0.136 0.000 1.243 59 Q HN 0.817 nan 8.270 nan 0.000 0.415 60 A N 1.923 124.926 122.820 0.304 0.000 2.540 60 A HA 0.282 4.602 4.320 0.000 0.000 0.239 60 A C 0.144 177.784 177.584 0.092 0.000 1.061 60 A CA -0.226 51.928 52.037 0.195 0.000 0.758 60 A CB -0.343 18.746 19.000 0.149 0.000 0.991 60 A HN 0.890 nan 8.150 nan 0.000 0.502 61 C N 0.200 119.503 119.300 0.005 0.000 3.318 61 C HA 0.964 5.424 4.460 0.000 0.000 0.322 61 C C -0.203 174.746 174.990 -0.069 0.000 1.398 61 C CA -0.006 59.018 59.018 0.009 0.000 1.339 61 C CB 1.205 28.981 27.740 0.059 0.000 1.668 61 C HN 1.391 nan 8.230 nan 0.000 0.462 62 T N -0.930 113.574 114.554 -0.082 0.000 2.900 62 T HA 0.758 5.108 4.350 0.000 0.000 0.295 62 T C -1.024 173.553 174.700 -0.206 0.000 1.044 62 T CA -0.527 61.495 62.100 -0.130 0.000 0.995 62 T CB 1.344 70.170 68.868 -0.069 0.000 1.072 62 T HN 1.203 nan 8.240 nan 0.000 0.473 63 V N 2.182 121.925 119.914 -0.284 0.000 2.495 63 V HA 0.572 4.692 4.120 0.000 0.000 0.298 63 V C -0.936 175.031 176.094 -0.211 0.000 1.031 63 V CA -0.766 61.352 62.300 -0.302 0.000 0.871 63 V CB 1.735 33.263 31.823 -0.492 0.000 0.988 63 V HN 0.963 nan 8.190 nan 0.000 0.432 64 D N 3.748 124.068 120.400 -0.134 0.000 2.481 64 D HA 0.611 5.251 4.640 0.000 0.000 0.244 64 D C -0.670 175.588 176.300 -0.070 0.000 1.057 64 D CA -0.201 53.737 54.000 -0.103 0.000 0.848 64 D CB 2.834 43.605 40.800 -0.047 0.000 1.388 64 D HN 0.349 nan 8.370 nan 0.000 0.475 65 I N 0.619 121.139 120.570 -0.083 0.000 2.382 65 I HA 0.308 4.478 4.170 0.000 0.000 0.286 65 I C 1.072 177.199 176.117 0.016 0.000 1.002 65 I CA -0.634 60.660 61.300 -0.009 0.000 1.135 65 I CB 1.658 39.620 38.000 -0.064 0.000 1.288 65 I HN 0.584 nan 8.210 nan 0.000 0.448 66 G N 4.416 113.248 108.800 0.053 0.000 2.341 66 G HA2 -0.157 3.803 3.960 0.000 0.000 0.292 66 G HA3 -0.157 3.803 3.960 0.000 0.000 0.292 66 G C 1.016 175.926 174.900 0.017 0.000 1.021 66 G CA 0.676 45.799 45.100 0.038 0.000 0.905 66 G HN 1.469 nan 8.290 nan 0.000 0.508 67 G N -1.592 107.214 108.800 0.010 0.000 2.199 67 G HA2 -0.247 3.713 3.960 0.000 0.000 0.254 67 G HA3 -0.247 3.713 3.960 0.000 0.000 0.254 67 G C 0.113 175.006 174.900 -0.011 0.000 0.982 67 G CA 0.786 45.888 45.100 0.004 0.000 0.632 67 G HN 1.090 nan 8.290 nan 0.000 0.529 68 E N 0.617 120.797 120.200 -0.034 0.000 2.146 68 E HA 0.497 4.847 4.350 0.000 0.000 0.282 68 E C 0.395 176.917 176.600 -0.131 0.000 0.989 68 E CA -1.013 55.349 56.400 -0.063 0.000 0.799 68 E CB 1.251 30.914 29.700 -0.062 0.000 1.088 68 E HN 0.217 nan 8.360 nan 0.000 0.397 69 R N 1.953 122.346 120.500 -0.177 0.000 2.538 69 R HA -0.027 4.313 4.340 0.000 0.000 0.282 69 R C 0.486 176.584 176.300 -0.338 0.000 1.009 69 R CA 0.427 56.346 56.100 -0.302 0.000 1.063 69 R CB 0.358 30.329 30.300 -0.547 0.000 0.945 69 R HN 0.526 nan 8.270 nan 0.000 0.414 70 V N 1.591 121.323 119.914 -0.304 0.000 3.480 70 V HA 0.447 4.567 4.120 0.000 0.000 0.263 70 V C 0.418 176.376 176.094 -0.227 0.000 1.442 70 V CA -0.117 62.018 62.300 -0.275 0.000 1.053 70 V CB 0.223 31.863 31.823 -0.304 0.000 0.846 70 V HN 0.422 nan 8.190 nan 0.000 0.440 71 I N 1.290 121.718 120.570 -0.237 0.000 2.571 71 I HA 0.550 4.720 4.170 0.000 0.000 0.289 71 I C -1.114 174.894 176.117 -0.182 0.000 1.115 71 I CA 0.167 61.365 61.300 -0.169 0.000 1.045 71 I CB 2.055 39.972 38.000 -0.138 0.000 1.238 71 I HN 0.078 nan 8.210 nan 0.000 0.424 72 T N 4.605 119.078 114.554 -0.135 0.000 2.892 72 T HA 0.738 5.088 4.350 0.000 0.000 0.311 72 T C 0.346 174.962 174.700 -0.140 0.000 1.033 72 T CA -0.470 61.561 62.100 -0.114 0.000 0.991 72 T CB 1.957 70.799 68.868 -0.043 0.000 0.981 72 T HN 1.000 nan 8.240 nan 0.000 0.457 73 G N 2.054 110.729 108.800 -0.208 0.000 3.218 73 G HA2 0.529 4.489 3.960 0.000 0.000 0.143 73 G HA3 0.529 4.489 3.960 0.000 0.000 0.143 73 G C -2.058 172.449 174.900 -0.655 0.000 1.220 73 G CA -0.440 44.412 45.100 -0.414 0.000 1.382 73 G HN 0.463 nan 8.290 nan 0.000 0.682 74 Y N -0.613 119.776 120.300 0.148 0.000 2.513 74 Y HA 0.531 5.081 4.550 0.000 0.000 0.340 74 Y C -0.038 175.969 175.900 0.177 0.000 1.055 74 Y CA -0.928 57.253 58.100 0.135 0.000 1.020 74 Y CB 2.188 40.701 38.460 0.088 0.000 1.301 74 Y HN 0.298 nan 8.280 nan 0.000 0.453 75 V N 3.658 123.771 119.914 0.333 0.000 2.450 75 V HA -0.012 4.108 4.120 0.000 0.000 0.281 75 V C 0.263 176.443 176.094 0.143 0.000 1.019 75 V CA 0.348 62.795 62.300 0.245 0.000 1.062 75 V CB 0.403 32.357 31.823 0.219 0.000 0.979 75 V HN 0.848 nan 8.190 nan 0.000 0.477 76 D N 2.024 122.446 120.400 0.036 0.000 2.144 76 D HA 0.017 4.657 4.640 0.000 0.000 0.207 76 D C 0.323 176.642 176.300 0.031 0.000 0.970 76 D CA 1.164 55.171 54.000 0.012 0.000 0.853 76 D CB 0.357 41.123 40.800 -0.058 0.000 1.007 76 D HN 0.612 nan 8.370 nan 0.000 0.469 77 D N -0.534 119.879 120.400 0.021 0.000 2.649 77 D HA 0.111 4.751 4.640 0.000 0.000 0.249 77 D C -0.728 175.676 176.300 0.173 0.000 1.112 77 D CA -0.480 53.555 54.000 0.059 0.000 0.850 77 D CB 1.940 42.729 40.800 -0.018 0.000 1.399 77 D HN 0.163 nan 8.370 nan 0.000 0.503 78 W N 3.458 124.756 121.300 -0.004 0.000 2.376 78 W HA 0.446 5.106 4.660 0.000 0.000 0.312 78 W C -1.735 174.791 176.519 0.013 0.000 1.060 78 W CA -0.806 56.547 57.345 0.012 0.000 1.221 78 W CB 1.224 30.696 29.460 0.020 0.000 1.281 78 W HN 0.026 nan 8.180 nan 0.000 0.456 79 V N 8.422 128.037 119.914 -0.498 0.000 2.315 79 V HA 0.204 4.324 4.120 0.000 0.000 0.265 79 V C -2.018 173.671 176.094 -0.675 0.000 1.019 79 V CA -1.411 60.599 62.300 -0.484 0.000 0.824 79 V CB 0.646 32.338 31.823 -0.218 0.000 1.072 79 V HN 0.386 nan 8.190 nan 0.000 0.448 80 P HA 0.611 nan 4.420 nan 0.000 0.286 80 P C -0.540 176.616 177.300 -0.240 0.000 1.261 80 P CA -0.127 62.617 63.100 -0.594 0.000 0.821 80 P CB 2.129 33.483 31.700 -0.578 0.000 1.013 81 S N 1.584 117.238 115.700 -0.077 0.000 2.567 81 S HA 0.819 5.290 4.470 0.000 0.000 0.270 81 S C -1.550 173.113 174.600 0.104 0.000 1.152 81 S CA -0.669 57.485 58.200 -0.076 0.000 0.835 81 S CB 1.240 64.371 63.200 -0.116 0.000 1.115 81 S HN 0.627 nan 8.310 nan 0.000 0.459 82 Y N -0.788 119.528 120.300 0.027 0.000 2.702 82 Y HA 0.797 5.347 4.550 0.000 0.000 0.336 82 Y C -1.305 174.641 175.900 0.076 0.000 1.203 82 Y CA -0.739 57.395 58.100 0.057 0.000 1.072 82 Y CB 0.163 38.681 38.460 0.097 0.000 1.327 82 Y HN 0.906 nan 8.280 nan 0.000 0.456 83 D N -1.016 119.532 120.400 0.246 0.000 3.158 83 D HA 0.261 4.901 4.640 0.000 0.000 0.314 83 D C 0.151 176.504 176.300 0.087 0.000 1.308 83 D CA -0.447 53.670 54.000 0.195 0.000 1.001 83 D CB 0.552 41.395 40.800 0.071 0.000 1.389 83 D HN 0.589 nan 8.370 nan 0.000 0.595 84 E N -0.881 119.355 120.200 0.059 0.000 2.153 84 E HA -0.053 4.297 4.350 0.000 0.000 0.194 84 E C 0.837 177.340 176.600 -0.162 0.000 0.988 84 E CA 1.628 57.989 56.400 -0.065 0.000 0.811 84 E CB 0.031 29.774 29.700 0.072 0.000 0.746 84 E HN 0.442 nan 8.360 nan 0.000 0.466 85 S N -1.215 114.436 115.700 -0.082 0.000 2.701 85 S HA 0.179 4.649 4.470 0.000 0.000 0.242 85 S C 0.134 174.687 174.600 -0.079 0.000 1.025 85 S CA -0.615 57.543 58.200 -0.069 0.000 1.016 85 S CB 0.962 64.156 63.200 -0.009 0.000 0.977 85 S HN -0.104 nan 8.310 nan 0.000 0.546 86 T N 2.006 116.527 114.554 -0.055 0.000 2.916 86 T HA 0.675 5.025 4.350 0.000 0.000 0.305 86 T C -1.147 173.611 174.700 0.098 0.000 1.119 86 T CA -0.503 61.595 62.100 -0.003 0.000 1.008 86 T CB 1.727 70.582 68.868 -0.022 0.000 1.129 86 T HN 0.239 nan 8.240 nan 0.000 0.480 87 I N 1.805 122.484 120.570 0.183 0.000 2.499 87 I HA 0.479 4.649 4.170 0.000 0.000 0.288 87 I C -0.493 175.844 176.117 0.366 0.000 1.048 87 I CA -0.600 60.884 61.300 0.306 0.000 1.062 87 I CB 2.448 40.663 38.000 0.358 0.000 1.238 87 I HN 0.540 nan 8.210 nan 0.000 0.426 88 T N 6.588 121.308 114.554 0.277 0.000 2.848 88 T HA 0.708 5.058 4.350 0.000 0.000 0.285 88 T C -0.538 174.265 174.700 0.173 0.000 0.995 88 T CA -0.408 61.834 62.100 0.238 0.000 0.970 88 T CB 1.565 70.499 68.868 0.111 0.000 0.976 88 T HN 0.453 nan 8.240 nan 0.000 0.441 89 I N -0.238 120.488 120.570 0.260 0.000 2.509 89 I HA 0.920 5.090 4.170 0.000 0.000 0.293 89 I C -0.375 175.857 176.117 0.192 0.000 1.020 89 I CA -0.613 60.746 61.300 0.097 0.000 1.088 89 I CB 2.336 40.457 38.000 0.202 0.000 1.267 89 I HN 0.498 nan 8.210 nan 0.000 0.430 90 S N 4.387 120.100 115.700 0.022 0.000 2.540 90 S HA 0.892 5.362 4.470 0.000 0.000 0.275 90 S C -0.960 173.704 174.600 0.108 0.000 1.123 90 S CA -0.444 57.818 58.200 0.104 0.000 0.907 90 S CB 1.587 64.794 63.200 0.011 0.000 1.081 90 S HN 1.233 nan 8.310 nan 0.000 0.476 91 V N 1.796 121.791 119.914 0.136 0.000 2.823 91 V HA 1.018 5.138 4.120 0.000 0.000 0.312 91 V C -0.315 175.761 176.094 -0.031 0.000 1.072 91 V CA -0.627 61.756 62.300 0.137 0.000 0.937 91 V CB 1.293 33.272 31.823 0.259 0.000 1.013 91 V HN 1.000 nan 8.190 nan 0.000 0.430 92 S N 1.904 117.502 115.700 -0.170 0.000 2.595 92 S HA 1.053 5.523 4.470 0.000 0.000 0.281 92 S C -0.225 173.895 174.600 -0.801 0.000 1.117 92 S CA 0.032 57.900 58.200 -0.554 0.000 0.873 92 S CB 1.847 64.838 63.200 -0.347 0.000 1.108 92 S HN 2.312 nan 8.310 nan 0.000 0.477 93 G N 0.836 108.765 108.800 -1.452 0.000 2.489 93 G HA2 0.683 4.643 3.960 0.000 0.000 0.305 93 G HA3 0.683 4.643 3.960 0.000 0.000 0.305 93 G C -1.907 172.644 174.900 -0.582 0.000 1.311 93 G CA -0.941 43.629 45.100 -0.884 0.000 0.813 93 G HN 0.822 nan 8.290 nan 0.000 0.480 94 R N -0.696 119.764 120.500 -0.067 0.000 2.734 94 R HA 0.386 4.726 4.340 0.000 0.000 0.271 94 R C -1.451 174.911 176.300 0.104 0.000 1.021 94 R CA -0.987 55.130 56.100 0.027 0.000 0.893 94 R CB 1.806 32.098 30.300 -0.014 0.000 1.244 94 R HN 0.508 nan 8.270 nan 0.000 0.464 95 D N 1.314 121.747 120.400 0.054 0.000 2.378 95 D HA -0.002 4.638 4.640 0.000 0.000 0.238 95 D C 0.785 177.102 176.300 0.029 0.000 1.180 95 D CA 0.358 54.366 54.000 0.013 0.000 0.895 95 D CB 0.771 41.568 40.800 -0.005 0.000 1.192 95 D HN 0.360 nan 8.370 nan 0.000 0.438 96 K N -0.203 120.184 120.400 -0.022 0.000 2.173 96 K HA -0.161 4.159 4.320 0.000 0.000 0.207 96 K C 1.752 178.425 176.600 0.122 0.000 1.046 96 K CA 1.587 57.929 56.287 0.091 0.000 0.929 96 K CB -0.287 32.238 32.500 0.042 0.000 0.720 96 K HN 0.538 nan 8.250 nan 0.000 0.453 97 T N -1.015 113.557 114.554 0.030 0.000 3.077 97 T HA 0.007 4.357 4.350 0.000 0.000 0.269 97 T C 1.900 176.556 174.700 -0.073 0.000 1.146 97 T CA 0.761 62.840 62.100 -0.035 0.000 1.091 97 T CB -0.210 68.631 68.868 -0.044 0.000 0.892 97 T HN 0.207 nan 8.240 nan 0.000 0.533 98 A N 2.535 125.345 122.820 -0.017 0.000 1.940 98 A HA -0.161 4.159 4.320 0.000 0.000 0.219 98 A C 2.143 179.686 177.584 -0.069 0.000 1.176 98 A CA 1.708 53.726 52.037 -0.031 0.000 0.631 98 A CB -0.760 18.261 19.000 0.034 0.000 0.814 98 A HN 0.439 nan 8.150 nan 0.000 0.446 99 D N -0.026 120.334 120.400 -0.067 0.000 2.221 99 D HA -0.107 4.533 4.640 0.000 0.000 0.204 99 D C 1.748 177.761 176.300 -0.479 0.000 0.982 99 D CA 0.901 54.796 54.000 -0.174 0.000 0.857 99 D CB -0.261 40.504 40.800 -0.059 0.000 0.934 99 D HN 0.520 nan 8.370 nan 0.000 0.475 100 L N -0.213 120.722 121.223 -0.479 0.000 2.313 100 L HA -0.047 4.293 4.340 0.000 0.000 0.214 100 L C 2.234 179.003 176.870 -0.168 0.000 1.119 100 L CA 0.259 54.833 54.840 -0.443 0.000 0.809 100 L CB -0.007 41.877 42.059 -0.292 0.000 0.933 100 L HN -0.061 nan 8.230 nan 0.000 0.449 101 V N -0.614 119.222 119.914 -0.131 0.000 2.446 101 V HA -0.145 3.975 4.120 0.000 0.000 0.244 101 V C 1.857 177.940 176.094 -0.019 0.000 1.039 101 V CA 1.467 63.735 62.300 -0.054 0.000 1.045 101 V CB -0.266 31.483 31.823 -0.124 0.000 0.681 101 V HN 0.344 nan 8.190 nan 0.000 0.459 102 D N -0.693 119.684 120.400 -0.039 0.000 2.194 102 D HA -0.008 4.632 4.640 0.000 0.000 0.204 102 D C 0.770 177.086 176.300 0.028 0.000 0.964 102 D CA 0.683 54.681 54.000 -0.004 0.000 0.846 102 D CB -0.119 40.678 40.800 -0.004 0.000 0.962 102 D HN 0.404 nan 8.370 nan 0.000 0.490 103 C N 0.257 119.580 119.300 0.039 0.000 2.399 103 C HA 0.598 5.059 4.460 0.000 0.000 0.348 103 C C 0.600 175.685 174.990 0.158 0.000 1.183 103 C CA -0.869 58.231 59.018 0.138 0.000 2.023 103 C CB 1.713 29.647 27.740 0.323 0.000 2.361 103 C HN 0.046 nan 8.230 nan 0.000 0.521 104 S N 0.735 116.536 115.700 0.169 0.000 2.601 104 S HA 0.430 4.900 4.470 0.000 0.000 0.271 104 S C -0.212 174.512 174.600 0.206 0.000 1.305 104 S CA -0.307 57.980 58.200 0.145 0.000 1.022 104 S CB 0.312 63.571 63.200 0.098 0.000 0.940 104 S HN 0.485 nan 8.310 nan 0.000 0.525 105 I N 2.489 123.164 120.570 0.175 0.000 2.452 105 I HA 0.073 4.243 4.170 0.000 0.000 0.287 105 I C 0.139 176.354 176.117 0.163 0.000 1.079 105 I CA 0.066 61.486 61.300 0.200 0.000 1.387 105 I CB 0.364 38.474 38.000 0.183 0.000 1.404 105 I HN 0.480 nan 8.210 nan 0.000 0.522 106 D N 7.213 127.708 120.400 0.158 0.000 2.472 106 D HA 0.170 4.810 4.640 0.000 0.000 0.234 106 D C -1.419 174.995 176.300 0.189 0.000 1.088 106 D CA -0.240 53.830 54.000 0.116 0.000 0.882 106 D CB 0.379 41.207 40.800 0.048 0.000 1.037 106 D HN 0.330 nan 8.370 nan 0.000 0.520 107 Y N 5.088 125.389 120.300 0.001 0.000 2.541 107 Y HA 0.315 4.865 4.550 -0.000 0.000 0.350 107 Y C -1.988 173.867 175.900 -0.076 0.000 1.075 107 Y CA -1.934 56.146 58.100 -0.032 0.000 1.302 107 Y CB 1.577 40.019 38.460 -0.031 0.000 1.094 107 Y HN 0.219 nan 8.280 nan 0.000 0.579 108 P HA -0.277 nan 4.420 nan 0.000 0.220 108 P C 1.551 178.698 177.300 -0.255 0.000 1.155 108 P CA 2.714 65.678 63.100 -0.226 0.000 0.880 108 P CB 0.235 31.799 31.700 -0.228 0.000 0.790 109 S N -2.337 113.101 115.700 -0.437 0.000 2.428 109 S HA 0.089 4.559 4.470 0.000 0.000 0.230 109 S C 1.835 176.322 174.600 -0.187 0.000 1.014 109 S CA 0.809 58.821 58.200 -0.313 0.000 0.957 109 S CB -1.395 61.579 63.200 -0.378 0.000 0.784 109 S HN 0.362 nan 8.310 nan 0.000 0.499 110 G N 1.470 110.189 108.800 -0.135 0.000 2.153 110 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 110 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 110 G C -0.202 174.644 174.900 -0.090 0.000 0.994 110 G CA 0.443 45.518 45.100 -0.042 0.000 0.698 110 G HN 1.001 nan 8.290 nan 0.000 0.521 111 Q N -1.599 118.086 119.800 -0.192 0.000 2.426 111 Q HA 0.746 5.086 4.340 0.000 0.000 0.278 111 Q C -1.326 174.436 176.000 -0.397 0.000 1.007 111 Q CA -1.263 54.410 55.803 -0.216 0.000 0.850 111 Q CB 1.230 29.927 28.738 -0.069 0.000 1.427 111 Q HN 0.251 nan 8.270 nan 0.000 0.391 112 F N 1.038 121.042 119.950 0.090 0.000 2.495 112 F HA 0.555 5.082 4.527 -0.000 0.000 0.327 112 F C -0.128 175.713 175.800 0.067 0.000 1.103 112 F CA -0.779 57.263 58.000 0.070 0.000 0.949 112 F CB 2.046 41.039 39.000 -0.011 0.000 1.142 112 F HN 0.459 nan 8.300 nan 0.000 0.457 113 N N 2.845 121.688 118.700 0.238 0.000 2.399 113 N HA 0.184 4.925 4.740 0.000 0.000 0.284 113 N C -0.522 175.076 175.510 0.147 0.000 1.025 113 N CA -0.459 52.686 53.050 0.159 0.000 0.885 113 N CB 1.690 40.239 38.487 0.103 0.000 1.339 113 N HN 0.683 nan 8.380 nan 0.000 0.487 114 N N 0.993 119.773 118.700 0.135 0.000 2.725 114 N HA -0.172 4.569 4.740 0.000 0.000 0.249 114 N C -0.828 174.746 175.510 0.105 0.000 1.103 114 N CA 0.941 54.052 53.050 0.103 0.000 0.707 114 N CB -0.236 38.292 38.487 0.069 0.000 1.043 114 N HN 0.643 nan 8.380 nan 0.000 0.553 115 Q N 0.179 120.068 119.800 0.148 0.000 2.235 115 Q HA 0.309 4.649 4.340 0.000 0.000 0.256 115 Q C 0.889 176.981 176.000 0.153 0.000 0.951 115 Q CA -0.263 55.614 55.803 0.123 0.000 0.890 115 Q CB 1.509 30.316 28.738 0.115 0.000 1.279 115 Q HN 0.333 nan 8.270 nan 0.000 0.444 116 T N -1.740 112.870 114.554 0.092 0.000 2.788 116 T HA 0.143 4.493 4.350 0.000 0.000 0.280 116 T C 1.254 176.047 174.700 0.155 0.000 0.984 116 T CA -0.717 61.445 62.100 0.103 0.000 0.972 116 T CB 0.573 69.455 68.868 0.024 0.000 1.039 116 T HN 0.465 nan 8.240 nan 0.000 0.530 117 L N 1.007 122.368 121.223 0.229 0.000 2.013 117 L HA -0.068 4.272 4.340 0.000 0.000 0.212 117 L C 2.608 179.483 176.870 0.007 0.000 1.073 117 L CA 2.296 57.224 54.840 0.147 0.000 0.753 117 L CB -1.681 40.485 42.059 0.177 0.000 0.890 117 L HN 0.955 nan 8.230 nan 0.000 0.432 118 T N -0.646 113.917 114.554 0.015 0.000 2.684 118 T HA -0.247 4.103 4.350 0.000 0.000 0.267 118 T C 1.822 176.504 174.700 -0.031 0.000 1.036 118 T CA 1.956 64.051 62.100 -0.008 0.000 1.148 118 T CB -0.222 68.648 68.868 0.004 0.000 0.863 118 T HN 0.504 nan 8.240 nan 0.000 0.436 119 Q N 0.124 119.908 119.800 -0.027 0.000 2.050 119 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 119 Q C 2.404 178.333 176.000 -0.120 0.000 0.980 119 Q CA 1.326 57.107 55.803 -0.037 0.000 0.840 119 Q CB -0.380 28.358 28.738 -0.000 0.000 0.898 119 Q HN 0.511 nan 8.270 nan 0.000 0.424 120 I N 0.682 121.111 120.570 -0.235 0.000 2.163 120 I HA -0.314 3.856 4.170 0.000 0.000 0.243 120 I C 2.452 178.339 176.117 -0.384 0.000 1.085 120 I CA 1.029 61.996 61.300 -0.554 0.000 1.347 120 I CB -0.470 37.076 38.000 -0.757 0.000 1.044 120 I HN 0.188 nan 8.210 nan 0.000 0.408 121 A N 0.591 123.283 122.820 -0.213 0.000 1.883 121 A HA -0.274 4.046 4.320 0.000 0.000 0.217 121 A C 1.999 179.545 177.584 -0.064 0.000 1.186 121 A CA 2.237 54.203 52.037 -0.118 0.000 0.624 121 A CB -0.714 18.248 19.000 -0.062 0.000 0.822 121 A HN 0.376 nan 8.150 nan 0.000 0.444 122 D N -0.005 120.366 120.400 -0.048 0.000 2.116 122 D HA -0.166 4.474 4.640 0.000 0.000 0.193 122 D C 1.894 178.202 176.300 0.014 0.000 0.998 122 D CA 1.490 55.487 54.000 -0.004 0.000 0.836 122 D CB -0.401 40.400 40.800 0.003 0.000 0.951 122 D HN 0.540 nan 8.370 nan 0.000 0.449 123 I N 0.915 121.475 120.570 -0.017 0.000 2.099 123 I HA -0.251 3.919 4.170 0.000 0.000 0.239 123 I C 2.633 178.779 176.117 0.048 0.000 1.066 123 I CA 1.141 62.454 61.300 0.021 0.000 1.324 123 I CB -0.344 37.656 38.000 0.001 0.000 1.037 123 I HN -0.034 nan 8.210 nan 0.000 0.401 124 V N -2.198 117.719 119.914 0.006 0.000 2.626 124 V HA -0.210 3.910 4.120 0.000 0.000 0.252 124 V C 2.223 178.465 176.094 0.246 0.000 1.067 124 V CA 1.423 63.789 62.300 0.110 0.000 1.081 124 V CB -1.069 30.787 31.823 0.056 0.000 0.686 124 V HN 0.511 nan 8.190 nan 0.000 0.468 125 C N -0.098 119.307 119.300 0.175 0.000 2.485 125 C HA 0.106 4.567 4.460 0.000 0.000 0.277 125 C C 2.601 177.762 174.990 0.285 0.000 1.376 125 C CA 0.793 59.958 59.018 0.244 0.000 1.759 125 C CB -0.544 27.264 27.740 0.114 0.000 1.970 125 C HN 0.745 nan 8.230 nan 0.000 0.509 126 K N 2.469 122.973 120.400 0.173 0.000 2.032 126 K HA -0.194 4.126 4.320 0.000 0.000 0.218 126 K C -0.621 176.035 176.600 0.092 0.000 1.054 126 K CA 2.436 58.794 56.287 0.118 0.000 0.941 126 K CB -1.424 31.129 32.500 0.088 0.000 0.720 126 K HN 0.344 nan 8.250 nan 0.000 0.449 127 P HA -0.095 nan 4.420 nan 0.000 0.226 127 P C 0.581 177.762 177.300 -0.197 0.000 1.153 127 P CA 1.091 64.118 63.100 -0.123 0.000 0.777 127 P CB -0.067 31.490 31.700 -0.238 0.000 0.794 128 F N -0.068 119.919 119.950 0.061 0.000 2.811 128 F HA 0.312 4.839 4.527 -0.000 0.000 0.301 128 F C 1.791 177.645 175.800 0.091 0.000 1.151 128 F CA 0.699 58.742 58.000 0.072 0.000 1.412 128 F CB -0.943 38.103 39.000 0.076 0.000 1.113 128 F HN -0.003 nan 8.300 nan 0.000 0.579 129 G N 1.644 110.569 108.800 0.207 0.000 2.221 129 G HA2 -0.319 3.641 3.960 0.000 0.000 0.265 129 G HA3 -0.319 3.641 3.960 0.000 0.000 0.265 129 G C 0.028 175.024 174.900 0.161 0.000 1.041 129 G CA -0.084 45.109 45.100 0.155 0.000 0.807 129 G HN 0.368 nan 8.290 nan 0.000 0.502 130 I N -0.119 120.559 120.570 0.181 0.000 2.359 130 I HA 0.369 4.540 4.170 0.000 0.000 0.294 130 I C 0.581 176.755 176.117 0.094 0.000 0.987 130 I CA -0.739 60.641 61.300 0.133 0.000 1.225 130 I CB 1.424 39.499 38.000 0.126 0.000 1.366 130 I HN -0.017 nan 8.210 nan 0.000 0.466 131 K N 4.508 124.950 120.400 0.069 0.000 2.118 131 K HA 0.572 4.892 4.320 0.000 0.000 0.267 131 K C -1.016 175.609 176.600 0.041 0.000 0.991 131 K CA -0.648 55.668 56.287 0.049 0.000 0.916 131 K CB 1.855 34.376 32.500 0.034 0.000 1.041 131 K HN 0.261 nan 8.250 nan 0.000 0.455 132 V N 4.134 124.066 119.914 0.031 0.000 2.398 132 V HA 0.305 4.425 4.120 0.000 0.000 0.286 132 V C -0.292 175.814 176.094 0.021 0.000 1.026 132 V CA -0.776 61.538 62.300 0.024 0.000 0.868 132 V CB 1.113 32.945 31.823 0.015 0.000 0.982 132 V HN 0.595 nan 8.190 nan 0.000 0.443 133 I N 5.698 126.282 120.570 0.023 0.000 2.355 133 I HA 0.393 4.563 4.170 0.000 0.000 0.288 133 I C -0.233 175.897 176.117 0.021 0.000 0.999 133 I CA -0.472 60.841 61.300 0.022 0.000 1.163 133 I CB 1.755 39.774 38.000 0.031 0.000 1.316 133 I HN 0.260 nan 8.210 nan 0.000 0.454 134 V N 6.772 126.696 119.914 0.016 0.000 2.370 134 V HA 0.316 4.436 4.120 0.000 0.000 0.279 134 V C 0.662 176.766 176.094 0.015 0.000 1.029 134 V CA -0.396 61.913 62.300 0.015 0.000 0.870 134 V CB 1.432 33.262 31.823 0.012 0.000 0.984 134 V HN 0.715 nan 8.190 nan 0.000 0.451 135 N N 2.311 121.021 118.700 0.018 0.000 2.171 135 N HA 0.156 4.897 4.740 0.000 0.000 0.212 135 N C 0.103 175.622 175.510 0.016 0.000 1.184 135 N CA 0.311 53.372 53.050 0.018 0.000 0.888 135 N CB 0.825 39.325 38.487 0.022 0.000 1.038 135 N HN 0.772 nan 8.380 nan 0.000 0.517 136 T N -1.645 112.918 114.554 0.014 0.000 2.731 136 T HA 0.153 4.503 4.350 0.000 0.000 0.300 136 T C -2.012 172.693 174.700 0.008 0.000 1.283 136 T CA -0.657 61.451 62.100 0.013 0.000 1.005 136 T CB 0.969 69.847 68.868 0.016 0.000 1.420 136 T HN -0.088 nan 8.240 nan 0.000 0.503 137 D N 1.597 122.001 120.400 0.005 0.000 2.346 137 D HA 0.190 4.830 4.640 0.000 0.000 0.260 137 D C 0.992 177.290 176.300 -0.003 0.000 1.252 137 D CA 0.177 54.176 54.000 -0.002 0.000 0.895 137 D CB 0.851 41.648 40.800 -0.005 0.000 1.097 137 D HN 0.233 nan 8.370 nan 0.000 0.489 138 V N 3.641 123.550 119.914 -0.007 0.000 3.306 138 V HA 0.195 4.315 4.120 0.000 0.000 0.264 138 V C 1.428 177.498 176.094 -0.040 0.000 1.149 138 V CA 1.207 63.504 62.300 -0.005 0.000 1.143 138 V CB -0.893 30.934 31.823 0.005 0.000 0.767 138 V HN 0.959 nan 8.190 nan 0.000 0.476 139 G N 0.525 109.291 108.800 -0.056 0.000 2.642 139 G HA2 -0.185 3.775 3.960 0.000 0.000 0.231 139 G HA3 -0.185 3.775 3.960 0.000 0.000 0.231 139 G C -0.391 174.425 174.900 -0.139 0.000 1.338 139 G CA -0.407 44.637 45.100 -0.093 0.000 0.883 139 G HN 0.292 nan 8.290 nan 0.000 0.570 140 E N 1.486 121.570 120.200 -0.194 0.000 2.398 140 E HA 0.336 4.686 4.350 0.000 0.000 0.263 140 E C -1.844 174.553 176.600 -0.339 0.000 1.046 140 E CA -1.003 55.265 56.400 -0.221 0.000 0.908 140 E CB 0.111 29.684 29.700 -0.212 0.000 0.963 140 E HN 0.287 nan 8.360 nan 0.000 0.431 141 P HA 0.030 nan 4.420 nan 0.000 0.270 141 P C -0.573 176.554 177.300 -0.289 0.000 1.223 141 P CA 0.229 63.223 63.100 -0.177 0.000 0.785 141 P CB 0.271 31.945 31.700 -0.044 0.000 0.923 142 F N 0.403 120.349 119.950 -0.005 0.000 2.408 142 F HA 0.238 4.765 4.527 0.001 0.000 0.344 142 F C 2.009 177.821 175.800 0.020 0.000 1.112 142 F CA 0.115 58.116 58.000 0.002 0.000 1.096 142 F CB 0.719 39.718 39.000 -0.002 0.000 1.129 142 F HN 0.350 nan 8.300 nan 0.000 0.486 143 Q N 1.970 121.869 119.800 0.166 0.000 2.002 143 Q HA -0.079 4.261 4.340 0.000 0.000 0.204 143 Q C 0.900 176.979 176.000 0.130 0.000 0.988 143 Q CA 1.722 57.592 55.803 0.111 0.000 0.843 143 Q CB -0.060 28.722 28.738 0.073 0.000 0.908 143 Q HN 0.680 nan 8.270 nan 0.000 0.420 144 R N 0.360 120.945 120.500 0.142 0.000 2.522 144 R HA 0.537 4.878 4.340 0.000 0.000 0.283 144 R C -1.474 174.895 176.300 0.116 0.000 1.074 144 R CA -0.497 55.676 56.100 0.121 0.000 0.925 144 R CB 1.014 31.361 30.300 0.078 0.000 1.205 144 R HN 0.056 nan 8.270 nan 0.000 0.436 145 I N 2.556 123.205 120.570 0.132 0.000 2.466 145 I HA 0.413 4.583 4.170 0.000 0.000 0.289 145 I C -0.211 175.977 176.117 0.119 0.000 1.026 145 I CA -1.045 60.312 61.300 0.095 0.000 1.078 145 I CB 1.905 39.931 38.000 0.044 0.000 1.249 145 I HN 0.768 nan 8.210 nan 0.000 0.429 146 Q N 4.708 124.544 119.800 0.059 0.000 2.256 146 Q HA 0.575 4.915 4.340 0.000 0.000 0.257 146 Q C -0.578 175.454 176.000 0.053 0.000 0.936 146 Q CA -0.737 55.090 55.803 0.039 0.000 0.903 146 Q CB 2.761 31.508 28.738 0.015 0.000 1.263 146 Q HN 0.475 nan 8.270 nan 0.000 0.440 147 I N 2.658 123.261 120.570 0.055 0.000 2.452 147 I HA 0.028 4.198 4.170 0.000 0.000 0.287 147 I C 0.474 176.612 176.117 0.035 0.000 1.079 147 I CA 0.134 61.476 61.300 0.070 0.000 1.387 147 I CB 0.458 38.517 38.000 0.098 0.000 1.404 147 I HN 0.447 nan 8.210 nan 0.000 0.522 148 E N 5.171 125.386 120.200 0.024 0.000 2.374 148 E HA 0.112 4.462 4.350 0.000 0.000 0.260 148 E C -0.378 176.233 176.600 0.017 0.000 1.101 148 E CA -0.631 55.776 56.400 0.011 0.000 0.907 148 E CB 0.615 30.314 29.700 -0.002 0.000 1.014 148 E HN 0.482 nan 8.360 nan 0.000 0.427 149 Q N 0.091 119.898 119.800 0.012 0.000 2.244 149 Q HA 0.088 4.428 4.340 0.000 0.000 0.278 149 Q C 0.637 176.647 176.000 0.018 0.000 1.093 149 Q CA 1.035 56.847 55.803 0.014 0.000 0.916 149 Q CB 0.163 28.906 28.738 0.008 0.000 1.159 149 Q HN 0.842 nan 8.270 nan 0.000 0.384 150 G N 3.001 111.817 108.800 0.027 0.000 2.162 150 G HA2 -0.351 3.609 3.960 0.000 0.000 0.260 150 G HA3 -0.351 3.609 3.960 0.000 0.000 0.260 150 G C 0.014 174.936 174.900 0.037 0.000 0.976 150 G CA 0.370 45.489 45.100 0.032 0.000 0.655 150 G HN 0.648 nan 8.290 nan 0.000 0.533 151 E N 1.477 121.699 120.200 0.036 0.000 2.414 151 E HA 0.416 4.766 4.350 0.000 0.000 0.263 151 E C 1.262 177.892 176.600 0.050 0.000 1.000 151 E CA 0.454 56.872 56.400 0.031 0.000 0.914 151 E CB 0.332 30.046 29.700 0.023 0.000 0.948 151 E HN 0.466 nan 8.360 nan 0.000 0.444 152 T N 1.563 116.139 114.554 0.037 0.000 2.918 152 T HA 0.277 4.627 4.350 0.000 0.000 0.283 152 T C -1.950 172.772 174.700 0.036 0.000 1.001 152 T CA -1.741 60.390 62.100 0.051 0.000 1.041 152 T CB 1.393 70.289 68.868 0.047 0.000 1.028 152 T HN 0.256 nan 8.240 nan 0.000 0.511 153 P HA -0.150 nan 4.420 nan 0.000 0.215 153 P C 1.314 178.615 177.300 0.001 0.000 1.153 153 P CA 1.346 64.453 63.100 0.013 0.000 0.853 153 P CB -0.134 31.545 31.700 -0.036 0.000 0.788 154 H N 0.449 119.472 119.070 -0.079 0.000 2.321 154 H HA -0.112 4.444 4.556 0.000 0.000 0.300 154 H C 1.761 177.061 175.328 -0.048 0.000 1.087 154 H CA 1.921 57.930 56.048 -0.066 0.000 1.319 154 H CB -0.628 29.095 29.762 -0.065 0.000 1.379 154 H HN 0.124 nan 8.280 nan 0.000 0.501 155 E N -0.405 119.644 120.200 -0.252 0.000 2.085 155 E HA -0.160 4.190 4.350 0.000 0.000 0.194 155 E C 2.251 178.725 176.600 -0.210 0.000 0.994 155 E CA 1.174 57.407 56.400 -0.279 0.000 0.801 155 E CB -0.173 29.453 29.700 -0.123 0.000 0.743 155 E HN 0.377 nan 8.360 nan 0.000 0.453 156 L N 0.874 122.016 121.223 -0.136 0.000 1.976 156 L HA -0.164 4.176 4.340 0.000 0.000 0.209 156 L C 2.074 178.839 176.870 -0.176 0.000 1.071 156 L CA 1.629 56.391 54.840 -0.130 0.000 0.746 156 L CB -0.361 41.651 42.059 -0.078 0.000 0.890 156 L HN 0.105 nan 8.230 nan 0.000 0.432 157 L N -0.393 120.737 121.223 -0.156 0.000 2.131 157 L HA -0.185 4.155 4.340 0.000 0.000 0.210 157 L C 2.683 179.481 176.870 -0.120 0.000 1.092 157 L CA 0.999 55.757 54.840 -0.136 0.000 0.759 157 L CB -1.077 40.937 42.059 -0.075 0.000 0.903 157 L HN 0.442 nan 8.230 nan 0.000 0.435 158 A N 1.475 124.189 122.820 -0.177 0.000 1.858 158 A HA -0.225 4.095 4.320 0.000 0.000 0.216 158 A C 2.404 179.922 177.584 -0.110 0.000 1.190 158 A CA 1.881 53.820 52.037 -0.164 0.000 0.617 158 A CB -0.548 18.241 19.000 -0.353 0.000 0.827 158 A HN 0.529 nan 8.150 nan 0.000 0.443 159 R N -0.128 120.288 120.500 -0.141 0.000 2.115 159 R HA 0.030 4.370 4.340 0.000 0.000 0.230 159 R C 1.826 178.052 176.300 -0.124 0.000 1.111 159 R CA 1.482 57.508 56.100 -0.123 0.000 0.976 159 R CB -0.741 29.479 30.300 -0.134 0.000 0.870 159 R HN 0.462 nan 8.270 nan 0.000 0.445 160 L N 0.990 122.106 121.223 -0.178 0.000 2.056 160 L HA -0.055 4.285 4.340 0.000 0.000 0.207 160 L C 2.885 179.790 176.870 0.057 0.000 1.078 160 L CA 1.271 55.993 54.840 -0.197 0.000 0.749 160 L CB -0.616 41.211 42.059 -0.388 0.000 0.901 160 L HN 0.343 nan 8.230 nan 0.000 0.433 161 A N -0.026 122.807 122.820 0.022 0.000 1.930 161 A HA -0.222 4.098 4.320 0.000 0.000 0.217 161 A C 2.401 180.028 177.584 0.072 0.000 1.175 161 A CA 1.630 53.704 52.037 0.062 0.000 0.627 161 A CB -0.395 18.631 19.000 0.043 0.000 0.815 161 A HN 0.281 nan 8.150 nan 0.000 0.443 162 K N -0.371 120.056 120.400 0.046 0.000 2.063 162 K HA -0.228 4.092 4.320 0.000 0.000 0.208 162 K C 2.212 178.817 176.600 0.008 0.000 1.048 162 K CA 1.845 58.160 56.287 0.046 0.000 0.928 162 K CB -0.202 32.292 32.500 -0.011 0.000 0.713 162 K HN 0.645 nan 8.250 nan 0.000 0.442 163 Q N -0.529 119.285 119.800 0.024 0.000 2.170 163 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 163 Q C 1.720 177.763 176.000 0.071 0.000 0.976 163 Q CA 0.968 56.805 55.803 0.056 0.000 0.858 163 Q CB 0.164 29.017 28.738 0.192 0.000 0.907 163 Q HN 0.138 nan 8.270 nan 0.000 0.433 164 R N -1.007 119.553 120.500 0.101 0.000 2.334 164 R HA 0.115 4.455 4.340 0.000 0.000 0.212 164 R C 0.777 177.105 176.300 0.048 0.000 0.897 164 R CA 0.697 56.830 56.100 0.055 0.000 1.056 164 R CB 0.824 31.165 30.300 0.069 0.000 1.046 164 R HN 0.360 nan 8.270 nan 0.000 0.513 165 G N 1.719 110.561 108.800 0.071 0.000 2.198 165 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 165 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 165 G C 0.210 175.150 174.900 0.068 0.000 1.042 165 G CA 0.536 45.686 45.100 0.083 0.000 0.791 165 G HN 0.276 nan 8.290 nan 0.000 0.502 166 V N -2.887 117.067 119.914 0.066 0.000 3.103 166 V HA 0.928 5.048 4.120 0.000 0.000 0.318 166 V C 0.437 176.565 176.094 0.057 0.000 1.114 166 V CA -1.701 60.631 62.300 0.054 0.000 1.020 166 V CB 2.161 34.012 31.823 0.046 0.000 1.085 166 V HN 0.364 nan 8.190 nan 0.000 0.446 167 L N 1.647 122.898 121.223 0.047 0.000 2.334 167 L HA 0.623 4.963 4.340 0.000 0.000 0.276 167 L C -0.790 176.107 176.870 0.045 0.000 1.014 167 L CA -0.557 54.312 54.840 0.048 0.000 0.815 167 L CB 1.835 43.917 42.059 0.038 0.000 1.268 167 L HN 0.511 nan 8.230 nan 0.000 0.428 168 L N 1.963 123.218 121.223 0.053 0.000 2.307 168 L HA 0.733 5.073 4.340 0.000 0.000 0.284 168 L C 0.022 176.915 176.870 0.038 0.000 1.023 168 L CA -0.057 54.814 54.840 0.051 0.000 0.810 168 L CB 1.902 44.009 42.059 0.079 0.000 1.231 168 L HN 0.643 nan 8.230 nan 0.000 0.423 169 T N 0.404 114.972 114.554 0.023 0.000 2.626 169 T HA 0.579 4.929 4.350 0.000 0.000 0.299 169 T C -1.019 173.683 174.700 0.003 0.000 1.181 169 T CA -0.182 61.922 62.100 0.007 0.000 1.053 169 T CB 1.737 70.611 68.868 0.011 0.000 1.566 169 T HN 0.715 nan 8.240 nan 0.000 0.486 170 S N 0.534 116.233 115.700 -0.001 0.000 2.715 170 S HA 0.836 5.306 4.470 0.000 0.000 0.307 170 S C -1.124 173.487 174.600 0.018 0.000 1.119 170 S CA -0.660 57.545 58.200 0.007 0.000 0.937 170 S CB 1.580 64.776 63.200 -0.006 0.000 1.150 170 S HN 0.883 nan 8.310 nan 0.000 0.521 171 D N -1.003 119.417 120.400 0.034 0.000 2.569 171 D HA 0.364 5.004 4.640 0.000 0.000 0.266 171 D C 1.271 177.559 176.300 -0.020 0.000 1.164 171 D CA -0.139 53.883 54.000 0.036 0.000 1.071 171 D CB -0.224 40.639 40.800 0.105 0.000 1.183 171 D HN 0.591 nan 8.370 nan 0.000 0.613 172 T N -3.300 111.186 114.554 -0.112 0.000 3.098 172 T HA -0.018 4.333 4.350 0.000 0.000 0.266 172 T C 0.975 175.412 174.700 -0.438 0.000 1.145 172 T CA 0.532 62.451 62.100 -0.301 0.000 1.092 172 T CB -0.735 67.878 68.868 -0.425 0.000 0.908 172 T HN 0.349 nan 8.240 nan 0.000 0.526 173 F N 1.340 121.274 119.950 -0.026 0.000 2.693 173 F HA 0.472 4.999 4.527 0.000 0.000 0.303 173 F C 1.849 177.629 175.800 -0.034 0.000 1.097 173 F CA -0.197 57.785 58.000 -0.031 0.000 1.330 173 F CB 0.092 39.079 39.000 -0.021 0.000 1.067 173 F HN 0.339 nan 8.300 nan 0.000 0.565 174 G N 0.786 109.631 108.800 0.076 0.000 2.147 174 G HA2 -0.277 3.683 3.960 0.000 0.000 0.244 174 G HA3 -0.277 3.683 3.960 0.000 0.000 0.244 174 G C -0.172 174.766 174.900 0.064 0.000 1.005 174 G CA -0.315 44.809 45.100 0.041 0.000 0.713 174 G HN 0.290 nan 8.290 nan 0.000 0.515 175 N N -0.359 118.394 118.700 0.088 0.000 2.509 175 N HA 0.498 5.238 4.740 0.000 0.000 0.287 175 N C 0.111 175.649 175.510 0.047 0.000 1.121 175 N CA -0.647 52.446 53.050 0.071 0.000 0.977 175 N CB 1.719 40.255 38.487 0.082 0.000 1.167 175 N HN 0.256 nan 8.380 nan 0.000 0.476 176 L N 1.830 123.074 121.223 0.035 0.000 2.360 176 L HA 0.222 4.562 4.340 0.000 0.000 0.276 176 L C -0.802 176.085 176.870 0.028 0.000 1.121 176 L CA -0.039 54.814 54.840 0.022 0.000 0.845 176 L CB 0.544 42.612 42.059 0.015 0.000 1.143 176 L HN 0.201 nan 8.230 nan 0.000 0.452 177 V N 7.171 127.101 119.914 0.026 0.000 2.448 177 V HA 0.431 4.551 4.120 0.000 0.000 0.295 177 V C 0.069 176.179 176.094 0.027 0.000 1.025 177 V CA -0.477 61.840 62.300 0.029 0.000 0.859 177 V CB 1.572 33.415 31.823 0.033 0.000 0.988 177 V HN 0.589 nan 8.190 nan 0.000 0.431 178 I N 4.470 125.055 120.570 0.025 0.000 2.330 178 I HA 0.597 4.767 4.170 0.000 0.000 0.289 178 I C 0.223 176.356 176.117 0.026 0.000 1.001 178 I CA 0.264 61.580 61.300 0.027 0.000 1.193 178 I CB 1.757 39.771 38.000 0.024 0.000 1.345 178 I HN 0.693 nan 8.210 nan 0.000 0.461 179 T N 5.749 120.320 114.554 0.028 0.000 2.681 179 T HA 0.600 4.950 4.350 0.000 0.000 0.296 179 T C -0.945 173.771 174.700 0.027 0.000 1.157 179 T CA -0.604 61.512 62.100 0.026 0.000 1.025 179 T CB 1.787 70.671 68.868 0.027 0.000 1.441 179 T HN 0.551 nan 8.240 nan 0.000 0.504 180 R N -0.135 120.380 120.500 0.024 0.000 2.867 180 R HA 0.752 5.092 4.340 0.000 0.000 0.268 180 R C -0.750 175.563 176.300 0.021 0.000 1.014 180 R CA -0.891 55.223 56.100 0.024 0.000 0.946 180 R CB 1.663 31.976 30.300 0.021 0.000 1.208 180 R HN 0.790 nan 8.270 nan 0.000 0.477 181 A N 1.477 124.308 122.820 0.019 0.000 2.566 181 A HA 0.110 4.430 4.320 0.000 0.000 0.245 181 A C 0.466 178.060 177.584 0.017 0.000 1.056 181 A CA 0.362 52.409 52.037 0.017 0.000 0.757 181 A CB -0.110 18.898 19.000 0.013 0.000 0.979 181 A HN 0.687 nan 8.150 nan 0.000 0.508 182 S N 2.111 117.822 115.700 0.019 0.000 2.707 182 S HA 0.489 4.959 4.470 0.000 0.000 0.276 182 S C 0.297 174.908 174.600 0.018 0.000 1.179 182 S CA -0.405 57.806 58.200 0.019 0.000 0.992 182 S CB 1.032 64.245 63.200 0.021 0.000 1.030 182 S HN 0.587 nan 8.310 nan 0.000 0.554 183 K N 0.251 120.660 120.400 0.016 0.000 2.455 183 K HA 0.236 4.556 4.320 0.000 0.000 0.206 183 K C -0.421 176.188 176.600 0.015 0.000 1.027 183 K CA -0.118 56.178 56.287 0.015 0.000 1.113 183 K CB 0.523 33.030 32.500 0.012 0.000 0.850 183 K HN 0.549 nan 8.250 nan 0.000 0.503 184 T N 2.328 116.892 114.554 0.017 0.000 2.916 184 T HA 0.081 4.431 4.350 0.000 0.000 0.303 184 T C 0.082 174.792 174.700 0.017 0.000 1.025 184 T CA 0.259 62.368 62.100 0.015 0.000 1.142 184 T CB 0.592 69.471 68.868 0.018 0.000 0.947 184 T HN 0.051 nan 8.240 nan 0.000 0.544 185 K N 1.712 122.118 120.400 0.010 0.000 2.144 185 K HA 0.491 4.811 4.320 0.000 0.000 0.270 185 K C 1.189 177.790 176.600 0.002 0.000 1.005 185 K CA -0.623 55.669 56.287 0.009 0.000 0.932 185 K CB 1.089 33.590 32.500 0.002 0.000 1.021 185 K HN 0.591 nan 8.250 nan 0.000 0.462 186 A N 1.745 124.570 122.820 0.008 0.000 2.014 186 A HA 0.058 4.378 4.320 0.000 0.000 0.218 186 A C 1.447 178.982 177.584 -0.082 0.000 1.163 186 A CA 1.446 53.474 52.037 -0.015 0.000 0.652 186 A CB -0.605 18.421 19.000 0.044 0.000 0.808 186 A HN 1.049 nan 8.150 nan 0.000 0.449 187 G N -2.466 106.299 108.800 -0.058 0.000 2.157 187 G HA2 -0.018 3.942 3.960 0.000 0.000 0.239 187 G HA3 -0.018 3.942 3.960 0.000 0.000 0.239 187 G C 0.150 174.998 174.900 -0.087 0.000 0.982 187 G CA 0.558 45.614 45.100 -0.073 0.000 0.650 187 G HN 1.671 nan 8.290 nan 0.000 0.527 188 V N -0.773 119.095 119.914 -0.076 0.000 3.242 188 V HA 0.840 4.960 4.120 0.000 0.000 0.298 188 V C -0.739 175.374 176.094 0.031 0.000 1.352 188 V CA 0.305 62.576 62.300 -0.047 0.000 1.052 188 V CB 2.240 33.985 31.823 -0.129 0.000 1.101 188 V HN 0.726 nan 8.190 nan 0.000 0.446 189 S N 3.480 119.212 115.700 0.053 0.000 2.532 189 S HA 0.723 5.194 4.470 0.000 0.000 0.301 189 S C -0.918 173.722 174.600 0.066 0.000 1.083 189 S CA -0.553 57.676 58.200 0.048 0.000 1.025 189 S CB 1.637 64.848 63.200 0.018 0.000 1.056 189 S HN 0.650 nan 8.310 nan 0.000 0.494 190 L N 2.997 124.212 121.223 -0.014 0.000 2.255 190 L HA 0.523 4.863 4.340 0.000 0.000 0.289 190 L C -0.909 175.898 176.870 -0.104 0.000 1.046 190 L CA -0.062 54.714 54.840 -0.107 0.000 0.816 190 L CB 0.150 41.960 42.059 -0.416 0.000 1.197 190 L HN 0.487 nan 8.230 nan 0.000 0.427 191 I N 4.499 125.061 120.570 -0.012 0.000 2.439 191 I HA 0.176 4.346 4.170 0.000 0.000 0.285 191 I C -0.240 175.908 176.117 0.053 0.000 1.021 191 I CA -0.952 60.358 61.300 0.017 0.000 1.091 191 I CB 2.140 40.154 38.000 0.023 0.000 1.242 191 I HN 0.370 nan 8.210 nan 0.000 0.439 192 L N 7.243 128.509 121.223 0.073 0.000 2.667 192 L HA 0.205 4.545 4.340 0.000 0.000 0.278 192 L C 1.183 178.088 176.870 0.057 0.000 1.217 192 L CA 1.677 56.568 54.840 0.085 0.000 0.935 192 L CB -0.094 42.014 42.059 0.082 0.000 1.193 192 L HN 0.941 nan 8.230 nan 0.000 0.493 193 G N 2.401 111.234 108.800 0.055 0.000 2.217 193 G HA2 -0.320 3.640 3.960 0.000 0.000 0.246 193 G HA3 -0.320 3.640 3.960 0.000 0.000 0.246 193 G C 0.631 175.555 174.900 0.040 0.000 0.990 193 G CA 0.473 45.598 45.100 0.041 0.000 0.627 193 G HN 0.727 nan 8.290 nan 0.000 0.522 194 D N 0.913 121.342 120.400 0.048 0.000 2.799 194 D HA 0.059 4.699 4.640 0.000 0.000 0.267 194 D C 1.950 178.286 176.300 0.060 0.000 1.468 194 D CA 1.237 55.265 54.000 0.048 0.000 1.077 194 D CB -0.161 40.666 40.800 0.044 0.000 1.065 194 D HN 0.337 nan 8.370 nan 0.000 0.359 195 N N 0.056 118.801 118.700 0.076 0.000 2.171 195 N HA 0.060 4.800 4.740 0.000 0.000 0.212 195 N C -0.723 174.851 175.510 0.107 0.000 1.184 195 N CA -0.075 53.035 53.050 0.099 0.000 0.888 195 N CB 0.622 39.188 38.487 0.131 0.000 1.038 195 N HN 0.028 nan 8.380 nan 0.000 0.517 196 V N 1.832 121.807 119.914 0.102 0.000 2.432 196 V HA 0.158 4.278 4.120 0.000 0.000 0.271 196 V C 1.475 177.618 176.094 0.082 0.000 1.046 196 V CA -0.399 61.975 62.300 0.123 0.000 0.945 196 V CB 1.546 33.490 31.823 0.201 0.000 0.992 196 V HN 0.230 nan 8.190 nan 0.000 0.471 197 K N 3.977 124.415 120.400 0.062 0.000 2.067 197 K HA 0.372 4.692 4.320 0.000 0.000 0.203 197 K C 0.584 177.194 176.600 0.017 0.000 1.048 197 K CA 1.139 57.447 56.287 0.036 0.000 0.954 197 K CB 0.279 32.796 32.500 0.029 0.000 0.737 197 K HN 0.817 nan 8.250 nan 0.000 0.444 198 A N -0.289 122.531 122.820 0.001 0.000 2.594 198 A HA 0.745 5.065 4.320 0.000 0.000 0.295 198 A C -1.742 175.780 177.584 -0.103 0.000 1.071 198 A CA -0.500 51.514 52.037 -0.039 0.000 0.685 198 A CB 1.811 20.785 19.000 -0.043 0.000 1.285 198 A HN 0.247 nan 8.150 nan 0.000 0.405 199 A N 0.844 123.563 122.820 -0.168 0.000 2.594 199 A HA 0.948 5.268 4.320 0.000 0.000 0.295 199 A C -0.663 176.763 177.584 -0.264 0.000 1.071 199 A CA -0.362 51.456 52.037 -0.364 0.000 0.685 199 A CB 1.394 20.009 19.000 -0.641 0.000 1.285 199 A HN 1.795 nan 8.150 nan 0.000 0.405 200 R N 0.565 120.888 120.500 -0.295 0.000 2.707 200 R HA 0.813 5.153 4.340 0.000 0.000 0.272 200 R C -0.329 175.866 176.300 -0.176 0.000 1.011 200 R CA -0.291 55.704 56.100 -0.175 0.000 0.893 200 R CB 1.759 31.982 30.300 -0.128 0.000 1.233 200 R HN 1.510 nan 8.270 nan 0.000 0.464 201 G N 0.939 109.692 108.800 -0.079 0.000 2.694 201 G HA2 0.640 4.600 3.960 0.000 0.000 0.290 201 G HA3 0.640 4.600 3.960 0.000 0.000 0.290 201 G C -1.689 173.162 174.900 -0.081 0.000 1.386 201 G CA -1.101 43.940 45.100 -0.098 0.000 0.872 201 G HN 0.592 nan 8.290 nan 0.000 0.475 202 R N 0.025 120.338 120.500 -0.311 0.000 2.508 202 R HA 0.502 4.842 4.340 0.000 0.000 0.283 202 R C -1.989 174.094 176.300 -0.362 0.000 1.120 202 R CA -0.619 55.387 56.100 -0.157 0.000 0.958 202 R CB 1.033 31.260 30.300 -0.122 0.000 1.215 202 R HN 0.359 nan 8.270 nan 0.000 0.427 203 F N 2.258 122.205 119.950 -0.006 0.000 2.496 203 F HA 0.459 4.986 4.527 0.000 0.000 0.341 203 F C 0.125 175.941 175.800 0.028 0.000 1.134 203 F CA -0.801 57.211 58.000 0.021 0.000 0.968 203 F CB 2.399 41.407 39.000 0.014 0.000 1.205 203 F HN 0.313 nan 8.300 nan 0.000 0.436 204 S N 2.141 117.963 115.700 0.203 0.000 2.526 204 S HA 0.430 4.900 4.470 0.000 0.000 0.293 204 S C -0.777 174.019 174.600 0.326 0.000 1.092 204 S CA -0.421 57.883 58.200 0.173 0.000 0.980 204 S CB 0.889 64.140 63.200 0.085 0.000 1.048 204 S HN 0.638 nan 8.310 nan 0.000 0.483 205 W N 3.273 124.550 121.300 -0.039 0.000 3.239 205 W HA 0.383 5.043 4.660 0.000 0.000 0.348 205 W C 1.782 178.201 176.519 -0.168 0.000 1.183 205 W CA -0.727 56.559 57.345 -0.097 0.000 1.819 205 W CB -0.387 29.015 29.460 -0.098 0.000 1.091 205 W HN 0.712 nan 8.180 nan 0.000 0.629 206 R N 0.161 120.707 120.500 0.076 0.000 2.117 206 R HA -0.192 4.148 4.340 0.000 0.000 0.243 206 R C 1.055 177.284 176.300 -0.120 0.000 1.143 206 R CA 1.591 57.680 56.100 -0.017 0.000 0.968 206 R CB -0.187 30.120 30.300 0.012 0.000 0.863 206 R HN 0.233 nan 8.270 nan 0.000 0.444 207 Q N -0.367 119.377 119.800 -0.094 0.000 2.175 207 Q HA 0.169 4.509 4.340 0.000 0.000 0.225 207 Q C -0.570 175.354 176.000 -0.126 0.000 0.837 207 Q CA -0.216 55.561 55.803 -0.044 0.000 1.032 207 Q CB 1.005 29.793 28.738 0.082 0.000 1.137 207 Q HN -0.053 nan 8.270 nan 0.000 0.483 208 R N 0.292 120.546 120.500 -0.409 0.000 2.474 208 R HA 0.518 4.858 4.340 0.000 0.000 0.295 208 R C -0.893 174.873 176.300 -0.891 0.000 0.980 208 R CA -0.271 55.580 56.100 -0.415 0.000 0.934 208 R CB 0.792 30.810 30.300 -0.469 0.000 1.101 208 R HN -0.009 nan 8.270 nan 0.000 0.469 209 F N -0.915 118.843 119.950 -0.320 0.000 2.576 209 F HA 0.165 4.693 4.527 0.000 0.000 0.313 209 F C 1.577 177.086 175.800 -0.484 0.000 1.078 209 F CA -0.688 57.001 58.000 -0.518 0.000 0.921 209 F CB 1.941 40.429 39.000 -0.852 0.000 1.232 209 F HN 0.531 nan 8.300 nan 0.000 0.459 210 S N 0.420 115.963 115.700 -0.262 0.000 2.428 210 S HA 0.014 4.484 4.470 0.000 0.000 0.230 210 S C 0.365 174.875 174.600 -0.149 0.000 1.014 210 S CA 0.598 58.677 58.200 -0.202 0.000 0.957 210 S CB -0.017 63.084 63.200 -0.165 0.000 0.784 210 S HN 0.624 nan 8.310 nan 0.000 0.499 211 K N -0.345 119.900 120.400 -0.258 0.000 2.550 211 K HA 0.463 4.783 4.320 0.000 0.000 0.252 211 K C -2.194 174.185 176.600 -0.367 0.000 0.943 211 K CA -0.739 55.443 56.287 -0.175 0.000 0.806 211 K CB 1.126 33.564 32.500 -0.104 0.000 1.289 211 K HN 0.136 nan 8.250 nan 0.000 0.435 212 F N 1.992 121.918 119.950 -0.040 0.000 2.388 212 F HA 0.306 4.833 4.527 0.000 0.000 0.358 212 F C 0.134 175.908 175.800 -0.043 0.000 1.122 212 F CA -0.486 57.478 58.000 -0.060 0.000 1.056 212 F CB 2.163 41.141 39.000 -0.037 0.000 1.155 212 F HN 0.245 nan 8.300 nan 0.000 0.461 213 T N 5.280 119.868 114.554 0.058 0.000 2.749 213 T HA 0.485 4.835 4.350 0.000 0.000 0.287 213 T C -0.105 174.624 174.700 0.047 0.000 0.970 213 T CA -0.440 61.684 62.100 0.041 0.000 0.980 213 T CB 0.599 69.467 68.868 -0.000 0.000 0.924 213 T HN 0.145 nan 8.240 nan 0.000 0.456 214 I N 4.262 124.864 120.570 0.054 0.000 2.321 214 I HA 0.388 4.558 4.170 0.000 0.000 0.291 214 I C 0.816 176.946 176.117 0.022 0.000 0.998 214 I CA -0.643 60.681 61.300 0.041 0.000 1.227 214 I CB 0.426 38.455 38.000 0.047 0.000 1.368 214 I HN 0.717 nan 8.210 nan 0.000 0.466 234 G N -0.527 108.274 108.800 0.001 0.000 2.278 234 G HA2 0.272 4.233 3.960 0.000 0.000 0.210 234 G HA3 0.272 4.233 3.960 0.000 0.000 0.210 234 G C 0.845 175.747 174.900 0.004 0.000 1.000 234 G CA 0.904 46.006 45.100 0.003 0.000 0.635 234 G HN 1.833 nan 8.290 nan 0.000 0.495 235 I N 0.870 121.442 120.570 0.003 0.000 2.452 235 I HA 0.885 5.056 4.170 0.000 0.000 0.287 235 I C 0.463 176.584 176.117 0.007 0.000 1.079 235 I CA 0.657 61.960 61.300 0.005 0.000 1.387 235 I CB -0.073 37.929 38.000 0.003 0.000 1.404 235 I HN 1.373 nan 8.210 nan 0.000 0.522 236 K N 4.314 124.720 120.400 0.010 0.000 2.469 236 K HA 1.020 5.340 4.320 0.000 0.000 0.254 236 K C -0.588 176.023 176.600 0.018 0.000 0.939 236 K CA -0.243 56.053 56.287 0.014 0.000 0.812 236 K CB 1.621 34.128 32.500 0.013 0.000 1.301 236 K HN 2.709 nan 8.250 nan 0.000 0.433 237 A N 1.591 124.426 122.820 0.025 0.000 2.486 237 A HA 0.715 5.035 4.320 0.000 0.000 0.300 237 A C -1.761 175.849 177.584 0.042 0.000 1.048 237 A CA -0.598 51.458 52.037 0.031 0.000 0.696 237 A CB 1.295 20.313 19.000 0.030 0.000 1.278 237 A HN 0.657 nan 8.150 nan 0.000 0.405 238 D N 1.829 122.255 120.400 0.044 0.000 2.349 238 D HA 0.431 5.071 4.640 0.000 0.000 0.232 238 D C -0.669 175.674 176.300 0.072 0.000 1.071 238 D CA 0.035 54.069 54.000 0.056 0.000 0.832 238 D CB 1.798 42.623 40.800 0.043 0.000 1.086 238 D HN 0.152 nan 8.370 nan 0.000 0.504 239 V N 2.829 122.810 119.914 0.112 0.000 2.333 239 V HA 0.270 4.390 4.120 0.000 0.000 0.274 239 V C 0.818 177.019 176.094 0.178 0.000 1.028 239 V CA -0.619 61.755 62.300 0.124 0.000 0.851 239 V CB 1.201 33.089 31.823 0.107 0.000 1.000 239 V HN 0.605 nan 8.190 nan 0.000 0.456 240 T N 0.581 115.205 114.554 0.116 0.000 2.909 240 T HA 0.409 4.759 4.350 0.000 0.000 0.286 240 T C -0.489 174.281 174.700 0.117 0.000 1.002 240 T CA -0.670 61.491 62.100 0.102 0.000 1.074 240 T CB 1.671 70.572 68.868 0.055 0.000 0.984 240 T HN 0.552 nan 8.240 nan 0.000 0.495 241 D N 1.403 121.867 120.400 0.106 0.000 2.441 241 D HA 0.275 4.915 4.640 0.000 0.000 0.231 241 D C 1.266 177.566 176.300 0.001 0.000 1.073 241 D CA -0.621 53.426 54.000 0.078 0.000 0.850 241 D CB 1.343 42.228 40.800 0.142 0.000 1.062 241 D HN 0.606 nan 8.370 nan 0.000 0.524 242 S N 2.780 118.486 115.700 0.011 0.000 2.447 242 S HA -0.121 4.349 4.470 0.000 0.000 0.233 242 S C 1.380 175.980 174.600 0.000 0.000 1.006 242 S CA 0.453 58.658 58.200 0.008 0.000 0.957 242 S CB -0.089 63.125 63.200 0.023 0.000 0.773 242 S HN 0.576 nan 8.310 nan 0.000 0.507 243 E N 0.678 120.869 120.200 -0.015 0.000 2.204 243 E HA -0.018 4.333 4.350 0.000 0.000 0.195 243 E C -0.132 176.421 176.600 -0.079 0.000 0.990 243 E CA 0.544 56.944 56.400 -0.001 0.000 0.821 243 E CB -0.096 29.606 29.700 0.005 0.000 0.750 243 E HN 0.471 nan 8.360 nan 0.000 0.477 244 I N 1.167 121.575 120.570 -0.270 0.000 2.307 244 I HA 0.111 4.281 4.170 0.000 0.000 0.287 244 I C 1.144 177.096 176.117 -0.274 0.000 1.054 244 I CA 0.011 60.916 61.300 -0.658 0.000 1.218 244 I CB 0.672 38.187 38.000 -0.808 0.000 1.398 244 I HN -0.104 nan 8.210 nan 0.000 0.475 245 G N 6.069 114.877 108.800 0.014 0.000 3.141 245 G HA2 0.033 3.993 3.960 0.000 0.000 0.218 245 G HA3 0.033 3.993 3.960 0.000 0.000 0.218 245 G C 0.804 175.800 174.900 0.159 0.000 1.170 245 G CA -0.244 44.939 45.100 0.137 0.000 0.769 245 G HN 0.436 nan 8.290 nan 0.000 0.546 246 R N -0.383 120.217 120.500 0.167 0.000 2.540 246 R HA 0.340 4.680 4.340 0.000 0.000 0.287 246 R C -0.896 175.472 176.300 0.114 0.000 0.980 246 R CA -1.014 55.191 56.100 0.175 0.000 0.966 246 R CB 0.861 31.310 30.300 0.248 0.000 1.106 246 R HN 0.109 nan 8.270 nan 0.000 0.480 247 Y N 3.669 123.986 120.300 0.029 0.000 2.802 247 Y HA -0.017 4.533 4.550 0.000 0.000 0.351 247 Y C -0.537 175.370 175.900 0.011 0.000 1.237 247 Y CA 0.872 58.978 58.100 0.011 0.000 1.599 247 Y CB 0.186 38.656 38.460 0.016 0.000 1.214 247 Y HN 0.417 nan 8.280 nan 0.000 0.520 248 R N 7.624 127.889 120.500 -0.392 0.000 2.818 248 R HA 0.226 4.566 4.340 0.000 0.000 0.258 248 R C -2.921 173.214 176.300 -0.275 0.000 1.797 248 R CA -1.724 54.199 56.100 -0.296 0.000 1.532 248 R CB 0.990 31.171 30.300 -0.198 0.000 1.413 248 R HN 0.431 nan 8.270 nan 0.000 0.622 249 P HA 0.141 nan 4.420 nan 0.000 0.279 249 P C -0.944 176.150 177.300 -0.344 0.000 1.239 249 P CA -0.545 62.323 63.100 -0.387 0.000 0.789 249 P CB 1.427 32.881 31.700 -0.409 0.000 0.933 250 L N 4.403 125.315 121.223 -0.518 0.000 2.356 250 L HA 0.514 4.854 4.340 0.000 0.000 0.277 250 L C -0.763 175.908 176.870 -0.332 0.000 0.996 250 L CA -0.683 53.779 54.840 -0.630 0.000 0.822 250 L CB 1.155 42.477 42.059 -1.230 0.000 1.256 250 L HN 0.245 nan 8.230 nan 0.000 0.413 251 I N 6.232 126.672 120.570 -0.217 0.000 2.362 251 I HA 0.462 4.632 4.170 0.000 0.000 0.289 251 I C -0.671 175.402 176.117 -0.074 0.000 0.994 251 I CA -0.340 60.897 61.300 -0.105 0.000 1.158 251 I CB 1.509 39.466 38.000 -0.071 0.000 1.315 251 I HN 0.465 nan 8.210 nan 0.000 0.451 252 I N 6.756 127.310 120.570 -0.027 0.000 2.498 252 I HA 0.532 4.702 4.170 0.000 0.000 0.290 252 I C -0.015 176.104 176.117 0.003 0.000 1.032 252 I CA -0.838 60.459 61.300 -0.005 0.000 1.073 252 I CB 2.011 40.030 38.000 0.031 0.000 1.251 252 I HN 0.363 nan 8.210 nan 0.000 0.426 253 V N 5.375 125.287 119.914 -0.002 0.000 2.407 253 V HA 0.555 4.675 4.120 0.000 0.000 0.278 253 V C -0.473 175.618 176.094 -0.004 0.000 1.037 253 V CA -0.426 61.872 62.300 -0.003 0.000 0.900 253 V CB 1.457 33.277 31.823 -0.006 0.000 0.983 253 V HN 0.730 nan 8.190 nan 0.000 0.459 254 N N 3.968 122.664 118.700 -0.007 0.000 2.491 254 N HA 0.505 5.245 4.740 0.000 0.000 0.274 254 N C 0.620 176.118 175.510 -0.021 0.000 1.023 254 N CA 0.446 53.485 53.050 -0.019 0.000 0.902 254 N CB 2.162 40.632 38.487 -0.028 0.000 1.267 254 N HN 0.792 nan 8.380 nan 0.000 0.503 255 E N 1.975 122.162 120.200 -0.022 0.000 2.482 255 E HA -0.050 4.300 4.350 0.000 0.000 0.196 255 E C 1.369 177.955 176.600 -0.024 0.000 1.047 255 E CA 1.413 57.801 56.400 -0.019 0.000 0.869 255 E CB -0.774 28.916 29.700 -0.016 0.000 0.836 255 E HN 0.813 nan 8.360 nan 0.000 0.520 256 E N -0.222 119.958 120.200 -0.034 0.000 2.107 256 E HA 0.365 4.715 4.350 0.000 0.000 0.191 256 E C 1.616 178.195 176.600 -0.035 0.000 0.982 256 E CA 0.693 57.069 56.400 -0.040 0.000 0.809 256 E CB -1.105 28.558 29.700 -0.062 0.000 0.756 256 E HN 1.164 nan 8.360 nan 0.000 0.459 257 V N 1.775 121.669 119.914 -0.034 0.000 2.585 257 V HA 0.438 4.558 4.120 0.000 0.000 0.296 257 V C 1.360 177.444 176.094 -0.017 0.000 1.035 257 V CA 1.115 63.400 62.300 -0.026 0.000 1.084 257 V CB 0.764 32.574 31.823 -0.021 0.000 0.953 257 V HN 0.465 nan 8.190 nan 0.000 0.483 258 T N 0.037 114.583 114.554 -0.014 0.000 3.004 258 T HA 0.343 4.693 4.350 0.000 0.000 0.266 258 T C 0.552 175.248 174.700 -0.006 0.000 0.986 258 T CA 0.622 62.717 62.100 -0.009 0.000 0.902 258 T CB -0.147 68.716 68.868 -0.009 0.000 1.118 258 T HN 1.306 nan 8.240 nan 0.000 0.522 259 T N -1.313 113.237 114.554 -0.006 0.000 2.916 259 T HA 0.804 5.155 4.350 0.000 0.000 0.292 259 T C 1.345 176.045 174.700 -0.000 0.000 1.055 259 T CA -0.303 61.795 62.100 -0.003 0.000 1.009 259 T CB 1.735 70.600 68.868 -0.004 0.000 1.118 259 T HN 0.022 nan 8.240 nan 0.000 0.497 260 A N 0.392 123.213 122.820 0.002 0.000 2.015 260 A HA 0.219 4.540 4.320 0.000 0.000 0.219 260 A C 2.378 179.966 177.584 0.007 0.000 1.163 260 A CA 1.840 53.881 52.037 0.006 0.000 0.646 260 A CB -1.500 17.504 19.000 0.007 0.000 0.806 260 A HN 1.147 nan 8.150 nan 0.000 0.448 261 E N -0.722 119.481 120.200 0.004 0.000 2.107 261 E HA 0.070 4.420 4.350 0.000 0.000 0.191 261 E C 2.258 178.860 176.600 0.002 0.000 0.982 261 E CA 1.328 57.731 56.400 0.004 0.000 0.809 261 E CB -1.503 28.198 29.700 0.001 0.000 0.756 261 E HN 0.656 nan 8.360 nan 0.000 0.459 262 G N 0.609 109.407 108.800 -0.003 0.000 2.418 262 G HA2 0.000 3.960 3.960 0.000 0.000 0.217 262 G HA3 0.000 3.960 3.960 0.000 0.000 0.217 262 G C 2.030 176.927 174.900 -0.004 0.000 1.158 262 G CA 1.870 46.965 45.100 -0.009 0.000 0.771 262 G HN 0.890 nan 8.290 nan 0.000 0.545 263 A N 0.932 123.753 122.820 0.003 0.000 1.969 263 A HA 0.368 4.688 4.320 0.000 0.000 0.218 263 A C 2.760 180.358 177.584 0.023 0.000 1.169 263 A CA 2.018 54.062 52.037 0.012 0.000 0.635 263 A CB -0.583 18.424 19.000 0.013 0.000 0.810 263 A HN 0.715 nan 8.150 nan 0.000 0.445 264 A N -0.348 122.485 122.820 0.021 0.000 1.898 264 A HA 0.105 4.425 4.320 0.000 0.000 0.216 264 A C 2.373 179.974 177.584 0.029 0.000 1.181 264 A CA 2.460 54.513 52.037 0.027 0.000 0.620 264 A CB -0.798 18.215 19.000 0.022 0.000 0.819 264 A HN 0.639 nan 8.150 nan 0.000 0.442 265 K N 0.015 120.429 120.400 0.024 0.000 2.057 265 K HA -0.096 4.225 4.320 0.000 0.000 0.206 265 K C 2.130 178.764 176.600 0.058 0.000 1.050 265 K CA 1.883 58.189 56.287 0.032 0.000 0.935 265 K CB -0.576 31.932 32.500 0.014 0.000 0.715 265 K HN 0.411 nan 8.250 nan 0.000 0.439 266 R N 0.540 121.063 120.500 0.038 0.000 2.115 266 R HA 0.038 4.378 4.340 0.000 0.000 0.230 266 R C 2.488 178.859 176.300 0.119 0.000 1.111 266 R CA 1.762 57.899 56.100 0.062 0.000 0.976 266 R CB -1.247 29.051 30.300 -0.005 0.000 0.870 266 R HN 0.465 nan 8.270 nan 0.000 0.445 267 G N -0.167 108.672 108.800 0.065 0.000 2.404 267 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 267 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 267 G C 1.272 176.127 174.900 -0.075 0.000 1.174 267 G CA 0.586 45.703 45.100 0.028 0.000 0.780 267 G HN 0.418 nan 8.290 nan 0.000 0.537 268 Q N -1.112 118.678 119.800 -0.018 0.000 2.096 268 Q HA -0.166 4.174 4.340 0.000 0.000 0.204 268 Q C 2.159 178.121 176.000 -0.064 0.000 0.982 268 Q CA 1.442 57.215 55.803 -0.050 0.000 0.850 268 Q CB -0.283 28.456 28.738 0.002 0.000 0.901 268 Q HN 0.683 nan 8.270 nan 0.000 0.422 269 W N 1.449 122.664 121.300 -0.142 0.000 2.342 269 W HA -0.218 4.442 4.660 0.000 0.000 0.297 269 W C 1.884 178.286 176.519 -0.195 0.000 1.213 269 W CA 1.637 58.903 57.345 -0.132 0.000 1.251 269 W CB 0.180 29.588 29.460 -0.086 0.000 1.136 269 W HN 0.084 nan 8.180 nan 0.000 0.526 270 E N -0.035 120.103 120.200 -0.102 0.000 2.076 270 E HA -0.149 4.201 4.350 0.000 0.000 0.190 270 E C 2.247 178.342 176.600 -0.841 0.000 0.979 270 E CA 1.383 57.560 56.400 -0.373 0.000 0.807 270 E CB -0.424 29.155 29.700 -0.203 0.000 0.761 270 E HN 0.194 nan 8.360 nan 0.000 0.454 271 R N 0.289 120.147 120.500 -1.070 0.000 2.083 271 R HA -0.198 4.142 4.340 0.000 0.000 0.237 271 R C 2.370 178.399 176.300 -0.451 0.000 1.137 271 R CA 1.852 57.382 56.100 -0.950 0.000 0.951 271 R CB -0.231 29.739 30.300 -0.549 0.000 0.851 271 R HN 0.218 nan 8.270 nan 0.000 0.434 272 Q N 0.674 120.240 119.800 -0.389 0.000 2.096 272 Q HA -0.236 4.104 4.340 0.000 0.000 0.204 272 Q C 2.141 177.930 176.000 -0.351 0.000 0.982 272 Q CA 1.767 57.387 55.803 -0.305 0.000 0.850 272 Q CB -0.183 28.384 28.738 -0.286 0.000 0.901 272 Q HN 0.341 nan 8.270 nan 0.000 0.422 273 R N 0.196 120.372 120.500 -0.539 0.000 2.096 273 R HA -0.114 4.227 4.340 0.000 0.000 0.235 273 R C 2.510 178.641 176.300 -0.283 0.000 1.127 273 R CA 1.649 57.434 56.100 -0.525 0.000 0.968 273 R CB -0.210 29.576 30.300 -0.855 0.000 0.861 273 R HN 0.355 nan 8.270 nan 0.000 0.440 274 S N 0.283 115.853 115.700 -0.218 0.000 2.423 274 S HA -0.091 4.379 4.470 0.000 0.000 0.231 274 S C 2.014 176.591 174.600 -0.039 0.000 1.014 274 S CA 0.763 58.938 58.200 -0.041 0.000 0.965 274 S CB -0.271 63.024 63.200 0.159 0.000 0.785 274 S HN 0.229 nan 8.310 nan 0.000 0.495 275 I N 2.602 123.125 120.570 -0.078 0.000 2.090 275 I HA -0.068 4.102 4.170 0.000 0.000 0.236 275 I C 2.969 179.055 176.117 -0.051 0.000 1.064 275 I CA 1.720 62.990 61.300 -0.049 0.000 1.324 275 I CB -2.068 35.897 38.000 -0.059 0.000 1.044 275 I HN 0.503 nan 8.210 nan 0.000 0.399 276 G N 0.501 109.252 108.800 -0.082 0.000 2.450 276 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 276 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 276 G C 1.814 176.671 174.900 -0.072 0.000 1.130 276 G CA 0.438 45.491 45.100 -0.077 0.000 0.760 276 G HN 0.351 nan 8.290 nan 0.000 0.557 277 K N 0.101 120.460 120.400 -0.069 0.000 2.365 277 K HA 0.073 4.393 4.320 0.000 0.000 0.199 277 K C 2.038 178.617 176.600 -0.036 0.000 1.045 277 K CA 0.725 56.982 56.287 -0.050 0.000 0.962 277 K CB 0.114 32.590 32.500 -0.040 0.000 0.759 277 K HN 0.267 nan 8.250 nan 0.000 0.469 278 S N 0.221 115.904 115.700 -0.029 0.000 2.511 278 S HA 0.144 4.614 4.470 0.000 0.000 0.214 278 S C 0.042 174.622 174.600 -0.033 0.000 0.997 278 S CA -0.264 57.934 58.200 -0.003 0.000 0.908 278 S CB 0.242 63.464 63.200 0.038 0.000 0.803 278 S HN 0.238 nan 8.310 nan 0.000 0.504 282 E N 1.917 121.984 120.200 -0.221 0.000 2.260 282 E HA 0.605 4.955 4.350 0.000 0.000 0.266 282 E C -1.995 174.389 176.600 -0.360 0.000 0.887 282 E CA -0.385 55.903 56.400 -0.187 0.000 0.777 282 E CB 1.233 30.833 29.700 -0.168 0.000 1.205 282 E HN 0.575 nan 8.360 nan 0.000 0.414 283 Y N 1.801 122.015 120.300 -0.143 0.000 2.341 283 Y HA 0.316 4.866 4.550 0.000 0.000 0.337 283 Y C 0.109 175.891 175.900 -0.196 0.000 1.014 283 Y CA -0.430 57.579 58.100 -0.151 0.000 1.111 283 Y CB 2.371 40.733 38.460 -0.164 0.000 1.194 283 Y HN 0.311 nan 8.280 nan 0.000 0.462 284 T N 4.586 119.111 114.554 -0.048 0.000 2.758 284 T HA 0.568 4.918 4.350 0.000 0.000 0.285 284 T C -0.542 174.142 174.700 -0.028 0.000 0.981 284 T CA -0.666 61.394 62.100 -0.067 0.000 0.965 284 T CB 0.375 69.209 68.868 -0.057 0.000 0.927 284 T HN 0.497 nan 8.240 nan 0.000 0.448 285 V N 1.061 120.941 119.914 -0.056 0.000 2.960 285 V HA 0.747 4.867 4.120 0.000 0.000 0.315 285 V C 0.078 176.216 176.094 0.074 0.000 1.087 285 V CA -0.988 61.323 62.300 0.017 0.000 0.982 285 V CB 1.712 33.548 31.823 0.022 0.000 1.039 285 V HN 0.718 nan 8.190 nan 0.000 0.437 286 T N 2.762 117.377 114.554 0.103 0.000 2.851 286 T HA 0.605 4.955 4.350 0.000 0.000 0.298 286 T C 0.490 175.275 174.700 0.142 0.000 0.977 286 T CA 1.107 63.264 62.100 0.094 0.000 1.126 286 T CB 0.234 69.141 68.868 0.065 0.000 0.916 286 T HN 2.112 nan 8.240 nan 0.000 0.529 287 G N 2.279 111.130 108.800 0.086 0.000 2.814 287 G HA2 -0.167 3.793 3.960 0.000 0.000 0.677 287 G HA3 -0.167 3.793 3.960 0.000 0.000 0.677 287 G C 0.097 175.222 174.900 0.374 0.000 1.429 287 G CA -0.542 44.596 45.100 0.063 0.000 0.868 287 G HN 0.702 nan 8.290 nan 0.000 0.553 288 W N 0.318 121.800 121.300 0.302 0.000 2.872 288 W HA 0.226 4.886 4.660 0.000 0.000 0.266 288 W C 1.712 178.533 176.519 0.503 0.000 1.276 288 W CA -0.035 57.601 57.345 0.485 0.000 1.471 288 W CB -0.122 29.555 29.460 0.361 0.000 1.071 288 W HN 0.478 nan 8.180 nan 0.000 0.619 289 R N 0.492 121.268 120.500 0.459 0.000 2.486 289 R HA 0.422 4.762 4.340 0.000 0.000 0.286 289 R C -0.285 176.039 176.300 0.040 0.000 0.999 289 R CA -0.821 55.393 56.100 0.190 0.000 0.993 289 R CB 1.542 31.906 30.300 0.106 0.000 1.084 289 R HN -0.248 nan 8.270 nan 0.000 0.487 290 I N 4.491 124.891 120.570 -0.283 0.000 2.452 290 I HA 0.057 4.227 4.170 0.000 0.000 0.287 290 I C -1.474 174.554 176.117 -0.149 0.000 1.079 290 I CA -1.718 59.350 61.300 -0.386 0.000 1.387 290 I CB 1.207 38.793 38.000 -0.690 0.000 1.404 290 I HN 0.391 nan 8.210 nan 0.000 0.522 291 P HA -0.193 nan 4.420 nan 0.000 0.215 291 P C 1.287 178.561 177.300 -0.044 0.000 1.153 291 P CA 1.182 64.268 63.100 -0.023 0.000 0.853 291 P CB 0.183 31.890 31.700 0.011 0.000 0.788 292 Q N -0.956 118.807 119.800 -0.062 0.000 2.112 292 Q HA -0.163 4.177 4.340 0.000 0.000 0.206 292 Q C 2.091 178.051 176.000 -0.067 0.000 0.987 292 Q CA 2.722 58.489 55.803 -0.060 0.000 0.858 292 Q CB -1.155 27.540 28.738 -0.070 0.000 0.905 292 Q HN 0.406 nan 8.270 nan 0.000 0.420 293 T N -6.098 108.398 114.554 -0.097 0.000 2.990 293 T HA 0.345 4.695 4.350 0.000 0.000 0.249 293 T C 1.500 176.160 174.700 -0.067 0.000 1.039 293 T CA 0.518 62.566 62.100 -0.086 0.000 1.036 293 T CB 0.583 69.383 68.868 -0.113 0.000 0.994 293 T HN 0.388 nan 8.240 nan 0.000 0.489 294 G N 1.677 110.436 108.800 -0.068 0.000 2.179 294 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 294 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 294 G C 0.017 174.895 174.900 -0.038 0.000 0.977 294 G CA 0.420 45.496 45.100 -0.040 0.000 0.641 294 G HN 0.698 nan 8.290 nan 0.000 0.533 295 K N -0.113 120.245 120.400 -0.069 0.000 2.087 295 K HA 0.637 4.958 4.320 0.000 0.000 0.255 295 K C 0.853 177.422 176.600 -0.051 0.000 0.988 295 K CA -0.859 55.395 56.287 -0.055 0.000 0.915 295 K CB 1.157 33.620 32.500 -0.063 0.000 1.043 295 K HN 0.170 nan 8.250 nan 0.000 0.457 296 L N 1.746 122.976 121.223 0.011 0.000 2.485 296 L HA 0.027 4.367 4.340 0.000 0.000 0.275 296 L C -0.048 176.919 176.870 0.163 0.000 1.207 296 L CA -0.276 54.637 54.840 0.122 0.000 0.855 296 L CB 0.011 42.077 42.059 0.012 0.000 1.114 296 L HN 0.475 nan 8.230 nan 0.000 0.485 297 W N 2.789 124.260 121.300 0.285 0.000 2.391 297 W HA -0.055 4.605 4.660 -0.000 0.000 0.339 297 W C 0.689 177.332 176.519 0.206 0.000 1.252 297 W CA 0.383 57.851 57.345 0.205 0.000 1.304 297 W CB -0.149 29.398 29.460 0.145 0.000 1.179 297 W HN 0.420 nan 8.180 nan 0.000 0.567 298 N N 3.249 122.139 118.700 0.317 0.000 2.269 298 N HA 0.436 5.176 4.740 0.000 0.000 0.304 298 N C -0.653 174.959 175.510 0.170 0.000 1.072 298 N CA -0.926 52.248 53.050 0.206 0.000 0.802 298 N CB 1.019 39.575 38.487 0.114 0.000 1.348 298 N HN 0.374 nan 8.380 nan 0.000 0.484 299 I N -0.034 120.609 120.570 0.121 0.000 2.945 299 I HA 0.363 4.533 4.170 0.000 0.000 0.292 299 I C 0.755 176.910 176.117 0.065 0.000 1.093 299 I CA -0.506 60.840 61.300 0.077 0.000 1.336 299 I CB 0.348 38.377 38.000 0.049 0.000 1.435 299 I HN 0.606 nan 8.210 nan 0.000 0.593 300 N N 1.129 119.858 118.700 0.049 0.000 2.747 300 N HA -0.172 4.568 4.740 0.000 0.000 0.249 300 N C -0.511 175.026 175.510 0.045 0.000 1.107 300 N CA 1.217 54.291 53.050 0.040 0.000 0.707 300 N CB -1.234 37.274 38.487 0.035 0.000 1.054 300 N HN 1.168 nan 8.380 nan 0.000 0.555 301 T N -2.425 112.164 114.554 0.059 0.000 2.924 301 T HA 0.689 5.039 4.350 0.000 0.000 0.291 301 T C 0.334 175.069 174.700 0.057 0.000 1.045 301 T CA -1.037 61.097 62.100 0.057 0.000 1.015 301 T CB 1.792 70.700 68.868 0.068 0.000 1.103 301 T HN 0.143 nan 8.240 nan 0.000 0.496 302 L N 1.983 123.233 121.223 0.044 0.000 2.292 302 L HA 0.670 5.011 4.340 0.000 0.000 0.284 302 L C -0.321 176.578 176.870 0.048 0.000 1.065 302 L CA -1.111 53.752 54.840 0.039 0.000 0.806 302 L CB 1.560 43.634 42.059 0.026 0.000 1.175 302 L HN 0.534 nan 8.230 nan 0.000 0.431 303 V N 6.192 126.136 119.914 0.051 0.000 2.443 303 V HA 0.478 4.598 4.120 0.000 0.000 0.293 303 V C -2.289 173.813 176.094 0.014 0.000 1.021 303 V CA -2.081 60.254 62.300 0.058 0.000 0.848 303 V CB 2.302 34.200 31.823 0.125 0.000 0.998 303 V HN 0.514 nan 8.190 nan 0.000 0.424 304 P HA 0.181 nan 4.420 nan 0.000 0.265 304 P C -1.120 176.155 177.300 -0.041 0.000 1.193 304 P CA 0.270 63.366 63.100 -0.007 0.000 0.765 304 P CB 0.692 32.393 31.700 0.001 0.000 0.823 305 V N 5.476 125.358 119.914 -0.054 0.000 2.531 305 V HA 0.408 4.528 4.120 0.000 0.000 0.301 305 V C 0.054 176.125 176.094 -0.039 0.000 1.034 305 V CA -0.370 61.865 62.300 -0.109 0.000 0.865 305 V CB 1.646 33.373 31.823 -0.161 0.000 0.995 305 V HN 0.360 nan 8.190 nan 0.000 0.424 306 I N 4.126 124.679 120.570 -0.028 0.000 2.420 306 I HA 0.542 4.712 4.170 0.000 0.000 0.282 306 I C -1.052 175.088 176.117 0.038 0.000 1.019 306 I CA -0.074 61.233 61.300 0.010 0.000 1.130 306 I CB 1.603 39.609 38.000 0.010 0.000 1.262 306 I HN 0.519 nan 8.210 nan 0.000 0.454 307 D N 6.031 126.469 120.400 0.063 0.000 2.319 307 D HA 0.052 4.693 4.640 0.000 0.000 0.237 307 D C 0.662 177.003 176.300 0.069 0.000 1.353 307 D CA -0.310 53.752 54.000 0.103 0.000 0.992 307 D CB 1.296 42.227 40.800 0.218 0.000 1.368 307 D HN 0.731 nan 8.370 nan 0.000 0.564 308 E N 2.919 123.144 120.200 0.041 0.000 2.427 308 E HA 0.033 4.383 4.350 0.000 0.000 0.196 308 E C 0.639 177.240 176.600 0.001 0.000 1.028 308 E CA 0.173 56.581 56.400 0.013 0.000 0.864 308 E CB 0.494 30.198 29.700 0.008 0.000 0.813 308 E HN 0.428 nan 8.360 nan 0.000 0.514 312 L N 0.814 122.065 121.223 0.046 0.000 2.341 312 L HA 0.669 5.009 4.340 0.000 0.000 0.278 312 L C -1.001 175.903 176.870 0.056 0.000 1.005 312 L CA -0.786 54.107 54.840 0.088 0.000 0.818 312 L CB 2.408 44.569 42.059 0.172 0.000 1.259 312 L HN 0.053 nan 8.230 nan 0.000 0.418 313 D N 3.354 123.780 120.400 0.042 0.000 2.968 313 D HA 0.219 4.859 4.640 0.000 0.000 0.301 313 D C -0.987 175.328 176.300 0.025 0.000 1.226 313 D CA -0.028 53.988 54.000 0.027 0.000 0.746 313 D CB 0.696 41.507 40.800 0.018 0.000 1.278 313 D HN 0.737 nan 8.370 nan 0.000 0.544 314 E N -0.842 119.373 120.200 0.026 0.000 2.429 314 E HA 0.409 4.759 4.350 0.000 0.000 0.280 314 E C -0.615 175.995 176.600 0.017 0.000 1.068 314 E CA -0.922 55.493 56.400 0.024 0.000 0.837 314 E CB 1.504 31.225 29.700 0.035 0.000 1.357 314 E HN -0.076 nan 8.360 nan 0.000 0.455 318 I N 4.726 125.318 120.570 0.037 0.000 2.505 318 I HA 0.275 4.445 4.170 0.000 0.000 0.287 318 I C 1.223 177.348 176.117 0.013 0.000 1.104 318 I CA 0.694 62.011 61.300 0.029 0.000 1.387 318 I CB 1.364 39.407 38.000 0.071 0.000 1.404 318 I HN 0.835 nan 8.210 nan 0.000 0.528 319 A N 4.251 127.065 122.820 -0.010 0.000 2.115 319 A HA 0.258 4.578 4.320 0.000 0.000 0.211 319 A C 0.887 178.454 177.584 -0.028 0.000 1.169 319 A CA 0.315 52.343 52.037 -0.016 0.000 0.787 319 A CB 0.380 19.366 19.000 -0.025 0.000 0.858 319 A HN 0.589 nan 8.150 nan 0.000 0.474 320 S N -1.301 114.369 115.700 -0.050 0.000 2.542 320 S HA 0.643 5.113 4.470 0.000 0.000 0.276 320 S C -1.786 172.728 174.600 -0.142 0.000 1.148 320 S CA -0.443 57.709 58.200 -0.080 0.000 0.886 320 S CB 0.832 63.982 63.200 -0.083 0.000 1.109 320 S HN 0.256 nan 8.310 nan 0.000 0.458 321 I N 3.374 123.824 120.570 -0.202 0.000 2.569 321 I HA 0.495 4.665 4.170 0.000 0.000 0.290 321 I C -1.228 174.620 176.117 -0.448 0.000 1.088 321 I CA -0.768 60.285 61.300 -0.413 0.000 1.047 321 I CB 2.010 39.636 38.000 -0.625 0.000 1.237 321 I HN 0.483 nan 8.210 nan 0.000 0.421 322 L N 6.824 127.778 121.223 -0.450 0.000 2.280 322 L HA 0.589 4.929 4.340 0.000 0.000 0.287 322 L C -1.452 175.142 176.870 -0.460 0.000 1.023 322 L CA 0.147 54.787 54.840 -0.334 0.000 0.819 322 L CB 0.560 42.515 42.059 -0.174 0.000 1.212 322 L HN 0.273 nan 8.230 nan 0.000 0.420 323 F N 3.957 123.744 119.950 -0.272 0.000 2.404 323 F HA 0.557 5.084 4.527 -0.000 0.000 0.358 323 F C 0.743 176.408 175.800 -0.225 0.000 1.120 323 F CA -0.213 57.477 58.000 -0.517 0.000 1.144 323 F CB 1.180 39.435 39.000 -1.242 0.000 1.133 323 F HN 0.611 nan 8.300 nan 0.000 0.495 324 S N 2.434 118.348 115.700 0.357 0.000 2.566 324 S HA 0.723 5.193 4.470 0.000 0.000 0.298 324 S C -1.029 173.930 174.600 0.599 0.000 1.083 324 S CA -0.821 57.599 58.200 0.367 0.000 0.978 324 S CB 2.540 65.853 63.200 0.188 0.000 1.073 324 S HN 0.698 nan 8.310 nan 0.000 0.491 325 E N 0.622 121.077 120.200 0.426 0.000 2.343 325 E HA 0.503 4.853 4.350 0.000 0.000 0.278 325 E C -1.867 174.838 176.600 0.174 0.000 0.910 325 E CA -0.485 56.089 56.400 0.290 0.000 0.757 325 E CB 1.780 31.670 29.700 0.317 0.000 1.218 325 E HN 0.883 nan 8.360 nan 0.000 0.435 326 D N 1.411 121.874 120.400 0.104 0.000 3.057 326 D HA 0.207 4.847 4.640 0.000 0.000 0.328 326 D C 0.893 177.217 176.300 0.040 0.000 1.317 326 D CA 0.362 54.407 54.000 0.073 0.000 0.973 326 D CB -0.472 40.365 40.800 0.061 0.000 1.424 326 D HN 0.361 nan 8.370 nan 0.000 0.569 327 D N -0.161 120.255 120.400 0.027 0.000 2.154 327 D HA -0.193 4.447 4.640 0.000 0.000 0.190 327 D C 1.912 178.216 176.300 0.008 0.000 1.003 327 D CA 3.639 57.647 54.000 0.014 0.000 0.849 327 D CB -1.008 39.801 40.800 0.015 0.000 0.942 327 D HN 0.643 nan 8.370 nan 0.000 0.446 328 A N -0.745 122.081 122.820 0.011 0.000 1.969 328 A HA 0.498 4.818 4.320 0.000 0.000 0.218 328 A C 1.846 179.425 177.584 -0.008 0.000 1.169 328 A CA 2.156 54.196 52.037 0.005 0.000 0.635 328 A CB -0.413 18.593 19.000 0.010 0.000 0.810 328 A HN 1.869 nan 8.150 nan 0.000 0.445 329 G N -1.884 106.908 108.800 -0.013 0.000 2.340 329 G HA2 0.281 4.241 3.960 0.000 0.000 0.282 329 G HA3 0.281 4.241 3.960 0.000 0.000 0.282 329 G C -1.097 173.765 174.900 -0.063 0.000 1.312 329 G CA -0.803 44.266 45.100 -0.051 0.000 0.942 329 G HN 0.396 nan 8.290 nan 0.000 0.495 330 R N -0.531 119.871 120.500 -0.163 0.000 2.407 330 R HA 0.740 5.081 4.340 0.000 0.000 0.303 330 R C -0.564 175.702 176.300 -0.055 0.000 0.981 330 R CA -0.512 55.429 56.100 -0.265 0.000 0.905 330 R CB 1.369 31.102 30.300 -0.946 0.000 1.099 330 R HN 0.412 nan 8.270 nan 0.000 0.459 331 L N 1.466 122.825 121.223 0.227 0.000 2.401 331 L HA 0.636 4.976 4.340 0.000 0.000 0.266 331 L C -0.594 176.524 176.870 0.414 0.000 0.991 331 L CA -1.043 53.944 54.840 0.246 0.000 0.818 331 L CB 2.276 44.415 42.059 0.134 0.000 1.321 331 L HN 0.664 nan 8.230 nan 0.000 0.413 332 A N 2.707 125.665 122.820 0.231 0.000 2.288 332 A HA 0.730 5.050 4.320 0.000 0.000 0.320 332 A C -0.678 176.772 177.584 -0.223 0.000 1.217 332 A CA -0.464 51.541 52.037 -0.052 0.000 0.840 332 A CB 1.124 20.018 19.000 -0.177 0.000 1.179 332 A HN 0.383 nan 8.150 nan 0.000 0.504 333 V N 4.630 124.383 119.914 -0.269 0.000 2.328 333 V HA 0.324 4.444 4.120 0.000 0.000 0.278 333 V C -0.361 175.552 176.094 -0.302 0.000 1.021 333 V CA 0.009 62.168 62.300 -0.235 0.000 0.838 333 V CB 0.635 32.363 31.823 -0.158 0.000 0.999 333 V HN 0.716 nan 8.190 nan 0.000 0.447 334 I N 3.714 124.113 120.570 -0.285 0.000 2.355 334 I HA 0.354 4.524 4.170 0.000 0.000 0.288 334 I C 0.318 176.359 176.117 -0.126 0.000 0.999 334 I CA 0.051 61.186 61.300 -0.275 0.000 1.163 334 I CB 1.706 39.452 38.000 -0.423 0.000 1.316 334 I HN 0.457 nan 8.210 nan 0.000 0.454 335 S N 5.953 121.586 115.700 -0.112 0.000 2.452 335 S HA 0.478 4.948 4.470 0.000 0.000 0.284 335 S C -0.067 174.515 174.600 -0.031 0.000 1.171 335 S CA -0.704 57.456 58.200 -0.066 0.000 1.064 335 S CB 1.122 64.272 63.200 -0.084 0.000 0.967 335 S HN 0.460 nan 8.310 nan 0.000 0.484 336 V N 2.053 121.975 119.914 0.014 0.000 2.667 336 V HA 0.969 5.089 4.120 0.000 0.000 0.308 336 V C -0.145 175.953 176.094 0.008 0.000 1.048 336 V CA -0.881 61.434 62.300 0.024 0.000 0.928 336 V CB 1.371 33.229 31.823 0.058 0.000 1.004 336 V HN 0.659 nan 8.190 nan 0.000 0.444 337 V N 1.145 121.061 119.914 0.003 0.000 3.040 337 V HA 0.670 4.790 4.120 0.000 0.000 0.312 337 V C -0.070 176.030 176.094 0.010 0.000 1.115 337 V CA -1.250 61.045 62.300 -0.008 0.000 0.998 337 V CB 1.865 33.673 31.823 -0.025 0.000 1.042 337 V HN 1.141 nan 8.190 nan 0.000 0.433 338 R N 2.544 123.052 120.500 0.014 0.000 2.522 338 R HA 0.265 4.605 4.340 0.000 0.000 0.284 338 R C -1.701 174.605 176.300 0.010 0.000 1.032 338 R CA -0.937 55.178 56.100 0.025 0.000 1.049 338 R CB 1.082 31.404 30.300 0.036 0.000 0.956 338 R HN 0.646 nan 8.270 nan 0.000 0.422 339 P HA -0.185 nan 4.420 nan 0.000 0.218 339 P C 0.306 177.606 177.300 -0.001 0.000 1.148 339 P CA 1.187 64.292 63.100 0.007 0.000 0.822 339 P CB 0.088 31.796 31.700 0.012 0.000 0.784 340 D N -0.582 119.817 120.400 -0.003 0.000 2.310 340 D HA -0.056 4.584 4.640 0.000 0.000 0.212 340 D C 0.898 177.179 176.300 -0.033 0.000 0.965 340 D CA 0.347 54.338 54.000 -0.014 0.000 0.879 340 D CB -0.609 40.184 40.800 -0.011 0.000 0.921 340 D HN 0.078 nan 8.370 nan 0.000 0.510 344 I N 2.053 122.633 120.570 0.017 0.000 2.325 344 I HA 0.782 4.952 4.170 0.000 0.000 0.291 344 I C -2.001 174.182 176.117 0.110 0.000 1.019 344 I CA -1.244 60.091 61.300 0.058 0.000 1.302 344 I CB 0.218 38.283 38.000 0.109 0.000 1.401 344 I HN 0.191 nan 8.210 nan 0.000 0.485 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.176 63.100 0.126 0.000 0.800 345 P CB 0.000 31.758 31.700 0.097 0.000 0.726