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 2v8z_1_C DATA FIRST_RESID 12 DATA SEQUENCE ALFTGIIPPV STIFTADGQL DKPGTAALID DLIKAGVDGL FFLGSGGEFS DATA SEQUENCE QLGAEERKAI ARFAIDHVDR RVPVLIGTGG TNARETIELS QHAQQAGADG DATA SEQUENCE IVVINPYYWK VSEANLIRYF EQVADSVTLP VMLYNFPALT GQDLTPALVK DATA SEQUENCE TLADSRSNII GIKDTIDSVA HLRSMIHTVK GAHPHFTVLC GYDDHLFNTL DATA SEQUENCE LLGGDGAISA SGNFAPQVSV NLLKAWRDGD VAKAAGYHQT LLQIPQMYQL DATA SEQUENCE DTPFVNVIKE AIVLCGRPVS THVLPPASPL DEPRKAQLKT LLQQLKLC 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.512 177.584 -0.120 0.000 1.274 12 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 12 A CB 0.000 19.041 19.000 0.068 0.000 0.831 13 L N 1.931 123.059 121.223 -0.159 0.000 2.343 13 L HA 0.802 5.144 4.340 0.002 0.000 0.275 13 L C 0.215 176.936 176.870 -0.248 0.000 1.056 13 L CA 0.010 54.632 54.840 -0.363 0.000 0.804 13 L CB -0.199 41.586 42.059 -0.457 0.000 1.203 13 L HN 0.829 nan 8.230 nan 0.000 0.440 14 F N -0.362 119.528 119.950 -0.100 0.000 2.983 14 F HA -0.213 4.315 4.527 0.002 0.000 0.288 14 F C 0.731 176.463 175.800 -0.113 0.000 0.980 14 F CA 0.680 58.612 58.000 -0.115 0.000 0.965 14 F CB -2.469 36.438 39.000 -0.156 0.000 0.967 14 F HN 0.578 nan 8.300 nan 0.000 0.800 15 T N -1.599 112.959 114.554 0.006 0.000 2.912 15 T HA 0.827 5.179 4.350 0.002 0.000 0.280 15 T C 0.957 175.660 174.700 0.005 0.000 0.989 15 T CA 0.088 62.187 62.100 -0.002 0.000 0.995 15 T CB 2.103 70.965 68.868 -0.010 0.000 1.077 15 T HN 1.810 nan 8.240 nan 0.000 0.531 16 G N 0.954 109.755 108.800 0.002 0.000 2.488 16 G HA2 -0.101 3.861 3.960 0.002 0.000 0.237 16 G HA3 -0.101 3.861 3.960 0.002 0.000 0.237 16 G C -0.719 174.176 174.900 -0.009 0.000 1.209 16 G CA -0.244 44.859 45.100 0.005 0.000 0.929 16 G HN 0.953 nan 8.290 nan 0.000 0.578 17 I N 1.600 122.164 120.570 -0.009 0.000 2.312 17 I HA 0.493 4.664 4.170 0.002 0.000 0.290 17 I C 0.355 176.459 176.117 -0.022 0.000 1.008 17 I CA -0.384 60.903 61.300 -0.021 0.000 1.226 17 I CB 0.547 38.531 38.000 -0.026 0.000 1.371 17 I HN 0.437 nan 8.210 nan 0.000 0.468 18 I N 8.107 128.658 120.570 -0.033 0.000 2.623 18 I HA 0.251 4.423 4.170 0.002 0.000 0.275 18 I C -2.428 173.666 176.117 -0.038 0.000 1.108 18 I CA -1.692 59.587 61.300 -0.035 0.000 1.120 18 I CB 1.637 39.613 38.000 -0.040 0.000 1.249 18 I HN 0.157 nan 8.210 nan 0.000 0.500 19 P HA 0.033 nan 4.420 nan 0.000 0.264 19 P C -2.392 174.867 177.300 -0.068 0.000 1.183 19 P CA -0.839 62.223 63.100 -0.064 0.000 0.763 19 P CB -0.102 31.547 31.700 -0.085 0.000 0.807 20 P HA 0.028 nan 4.420 nan 0.000 0.268 20 P C -0.438 176.754 177.300 -0.179 0.000 1.541 20 P CA 0.053 63.080 63.100 -0.121 0.000 1.093 20 P CB -0.034 31.652 31.700 -0.023 0.000 1.551 21 V N 3.301 123.042 119.914 -0.288 0.000 2.599 21 V HA -0.031 4.091 4.120 0.002 0.000 0.300 21 V C 1.060 177.110 176.094 -0.073 0.000 1.034 21 V CA 0.368 62.559 62.300 -0.182 0.000 1.115 21 V CB -0.263 31.387 31.823 -0.289 0.000 0.934 21 V HN 0.454 nan 8.190 nan 0.000 0.485 22 S N 3.656 119.354 115.700 -0.004 0.000 2.549 22 S HA 0.139 4.611 4.470 0.002 0.000 0.286 22 S C 0.446 175.042 174.600 -0.007 0.000 1.314 22 S CA -0.394 57.815 58.200 0.016 0.000 1.062 22 S CB 0.326 63.555 63.200 0.048 0.000 0.865 22 S HN 0.849 nan 8.310 nan 0.000 0.498 23 T N 4.477 118.986 114.554 -0.074 0.000 2.749 23 T HA 0.301 4.652 4.350 0.002 0.000 0.295 23 T C 0.222 174.612 174.700 -0.516 0.000 0.936 23 T CA -0.513 61.407 62.100 -0.300 0.000 1.060 23 T CB 0.053 68.666 68.868 -0.425 0.000 0.904 23 T HN 0.311 nan 8.240 nan 0.000 0.500 24 I N 4.041 124.361 120.570 -0.416 0.000 2.395 24 I HA 0.392 4.564 4.170 0.002 0.000 0.289 24 I C -0.305 175.536 176.117 -0.459 0.000 1.023 24 I CA -0.822 60.299 61.300 -0.298 0.000 1.350 24 I CB 0.138 38.072 38.000 -0.109 0.000 1.409 24 I HN 0.515 nan 8.210 nan 0.000 0.507 25 F N 3.073 123.055 119.950 0.053 0.000 2.520 25 F HA 0.401 4.930 4.527 0.002 0.000 0.322 25 F C 1.001 176.814 175.800 0.022 0.000 1.103 25 F CA -0.782 57.248 58.000 0.049 0.000 0.926 25 F CB 1.626 40.717 39.000 0.152 0.000 1.154 25 F HN 0.478 nan 8.300 nan 0.000 0.453 26 T N -0.941 113.692 114.554 0.131 0.000 2.748 26 T HA 0.355 4.706 4.350 0.002 0.000 0.304 26 T C 1.256 175.859 174.700 -0.162 0.000 1.041 26 T CA -0.144 61.960 62.100 0.007 0.000 1.033 26 T CB 0.974 69.823 68.868 -0.032 0.000 0.995 26 T HN 0.723 nan 8.240 nan 0.000 0.536 27 A N -0.123 122.563 122.820 -0.223 0.000 2.121 27 A HA 0.142 4.463 4.320 0.002 0.000 0.218 27 A C 2.173 179.451 177.584 -0.510 0.000 1.154 27 A CA 1.605 53.364 52.037 -0.463 0.000 0.679 27 A CB -1.744 17.156 19.000 -0.167 0.000 0.795 27 A HN 1.060 nan 8.150 nan 0.000 0.458 28 D N -1.750 118.478 120.400 -0.287 0.000 2.363 28 D HA 0.310 4.952 4.640 0.002 0.000 0.220 28 D C 1.602 177.784 176.300 -0.198 0.000 0.994 28 D CA 1.058 54.943 54.000 -0.192 0.000 0.890 28 D CB -0.769 39.968 40.800 -0.104 0.000 0.906 28 D HN 1.509 nan 8.370 nan 0.000 0.530 29 G N -0.643 107.987 108.800 -0.282 0.000 2.136 29 G HA2 -0.206 3.756 3.960 0.002 0.000 0.242 29 G HA3 -0.206 3.756 3.960 0.002 0.000 0.242 29 G C 0.253 175.132 174.900 -0.035 0.000 0.989 29 G CA 0.411 45.409 45.100 -0.171 0.000 0.682 29 G HN 0.607 nan 8.290 nan 0.000 0.522 30 Q N -0.684 119.155 119.800 0.065 0.000 2.226 30 Q HA 0.587 4.928 4.340 0.002 0.000 0.256 30 Q C 0.447 176.606 176.000 0.264 0.000 0.962 30 Q CA -1.158 54.726 55.803 0.136 0.000 0.887 30 Q CB 1.886 30.640 28.738 0.026 0.000 1.282 30 Q HN 0.499 nan 8.270 nan 0.000 0.449 31 L N 2.460 123.791 121.223 0.180 0.000 2.628 31 L HA -0.070 4.272 4.340 0.002 0.000 0.274 31 L C -0.069 176.712 176.870 -0.149 0.000 1.209 31 L CA 0.639 55.452 54.840 -0.045 0.000 0.930 31 L CB 0.000 41.977 42.059 -0.137 0.000 1.183 31 L HN 0.406 nan 8.230 nan 0.000 0.492 32 D N 4.689 124.979 120.400 -0.183 0.000 2.422 32 D HA 0.073 4.714 4.640 0.002 0.000 0.227 32 D C 0.823 176.945 176.300 -0.297 0.000 1.190 32 D CA 0.004 53.895 54.000 -0.181 0.000 0.905 32 D CB 0.705 41.445 40.800 -0.100 0.000 1.034 32 D HN 0.630 nan 8.370 nan 0.000 0.507 33 K N 3.211 123.345 120.400 -0.442 0.000 2.002 33 K HA -0.094 4.227 4.320 0.002 0.000 0.209 33 K C -0.887 175.566 176.600 -0.244 0.000 1.048 33 K CA 1.172 57.019 56.287 -0.732 0.000 0.930 33 K CB -0.589 31.349 32.500 -0.938 0.000 0.714 33 K HN 0.345 nan 8.250 nan 0.000 0.438 34 P HA -0.158 nan 4.420 nan 0.000 0.215 34 P C 1.328 178.607 177.300 -0.034 0.000 1.153 34 P CA 1.695 64.768 63.100 -0.045 0.000 0.853 34 P CB -0.220 31.461 31.700 -0.033 0.000 0.788 35 G N -1.168 107.604 108.800 -0.048 0.000 2.404 35 G HA2 -0.215 3.747 3.960 0.002 0.000 0.215 35 G HA3 -0.215 3.747 3.960 0.002 0.000 0.215 35 G C 1.477 176.370 174.900 -0.011 0.000 1.174 35 G CA 1.415 46.501 45.100 -0.024 0.000 0.780 35 G HN 0.180 nan 8.290 nan 0.000 0.537 36 T N 1.740 116.278 114.554 -0.025 0.000 2.737 36 T HA 0.052 4.403 4.350 0.002 0.000 0.265 36 T C 2.843 177.595 174.700 0.087 0.000 1.038 36 T CA 1.453 63.581 62.100 0.045 0.000 1.144 36 T CB -0.453 68.452 68.868 0.062 0.000 0.866 36 T HN 0.367 nan 8.240 nan 0.000 0.434 37 A N 1.773 124.618 122.820 0.042 0.000 1.903 37 A HA -0.065 4.257 4.320 0.002 0.000 0.219 37 A C 2.653 180.185 177.584 -0.086 0.000 1.191 37 A CA 2.283 54.139 52.037 -0.302 0.000 0.638 37 A CB -1.283 17.427 19.000 -0.482 0.000 0.823 37 A HN 0.536 nan 8.150 nan 0.000 0.451 38 A N -0.941 121.876 122.820 -0.006 0.000 1.902 38 A HA -0.007 4.315 4.320 0.002 0.000 0.217 38 A C 2.143 179.770 177.584 0.070 0.000 1.181 38 A CA 1.775 53.840 52.037 0.047 0.000 0.623 38 A CB -0.635 18.388 19.000 0.038 0.000 0.818 38 A HN 0.714 nan 8.150 nan 0.000 0.443 39 L N 0.185 121.449 121.223 0.068 0.000 2.012 39 L HA -0.147 4.195 4.340 0.002 0.000 0.210 39 L C 2.267 179.201 176.870 0.107 0.000 1.073 39 L CA 1.830 56.721 54.840 0.084 0.000 0.748 39 L CB -0.579 41.529 42.059 0.081 0.000 0.891 39 L HN 0.454 nan 8.230 nan 0.000 0.431 40 I N -0.314 120.344 120.570 0.146 0.000 2.151 40 I HA -0.340 3.831 4.170 0.002 0.000 0.243 40 I C 2.095 178.313 176.117 0.169 0.000 1.080 40 I CA 1.643 63.065 61.300 0.202 0.000 1.339 40 I CB -0.563 37.621 38.000 0.307 0.000 1.039 40 I HN 0.330 nan 8.210 nan 0.000 0.409 41 D N 0.682 121.189 120.400 0.178 0.000 2.117 41 D HA -0.164 4.477 4.640 0.002 0.000 0.198 41 D C 1.774 178.129 176.300 0.091 0.000 0.982 41 D CA 1.179 55.266 54.000 0.145 0.000 0.828 41 D CB -0.434 40.469 40.800 0.172 0.000 0.967 41 D HN 0.301 nan 8.370 nan 0.000 0.464 42 D N 0.320 120.770 120.400 0.083 0.000 2.116 42 D HA -0.141 4.500 4.640 0.002 0.000 0.193 42 D C 2.164 178.493 176.300 0.049 0.000 0.998 42 D CA 0.531 54.567 54.000 0.061 0.000 0.836 42 D CB -0.264 40.574 40.800 0.062 0.000 0.951 42 D HN 0.117 nan 8.370 nan 0.000 0.449 43 L N 0.578 121.832 121.223 0.051 0.000 2.046 43 L HA -0.078 4.264 4.340 0.002 0.000 0.208 43 L C 2.467 179.352 176.870 0.026 0.000 1.077 43 L CA 0.993 55.851 54.840 0.030 0.000 0.747 43 L CB -0.741 41.332 42.059 0.023 0.000 0.896 43 L HN 0.076 nan 8.230 nan 0.000 0.432 44 I N -0.574 120.022 120.570 0.043 0.000 2.179 44 I HA -0.341 3.831 4.170 0.002 0.000 0.242 44 I C 2.512 178.641 176.117 0.021 0.000 1.088 44 I CA 1.336 62.655 61.300 0.033 0.000 1.357 44 I CB -0.243 37.781 38.000 0.040 0.000 1.051 44 I HN 0.221 nan 8.210 nan 0.000 0.409 45 K N 1.678 122.094 120.400 0.027 0.000 2.147 45 K HA -0.125 4.196 4.320 0.002 0.000 0.205 45 K C 1.929 178.538 176.600 0.013 0.000 1.049 45 K CA 1.576 57.876 56.287 0.021 0.000 0.936 45 K CB -0.198 32.320 32.500 0.029 0.000 0.722 45 K HN 0.278 nan 8.250 nan 0.000 0.446 46 A N -0.191 122.636 122.820 0.011 0.000 2.168 46 A HA 0.184 4.505 4.320 0.002 0.000 0.215 46 A C 1.468 179.046 177.584 -0.011 0.000 1.152 46 A CA 0.917 52.954 52.037 -0.001 0.000 0.716 46 A CB -0.684 18.314 19.000 -0.005 0.000 0.794 46 A HN 0.640 nan 8.150 nan 0.000 0.465 47 G N -0.939 107.858 108.800 -0.005 0.000 2.130 47 G HA2 -0.079 3.882 3.960 0.002 0.000 0.216 47 G HA3 -0.079 3.882 3.960 0.002 0.000 0.216 47 G C 0.358 175.251 174.900 -0.011 0.000 0.999 47 G CA 0.377 45.472 45.100 -0.008 0.000 0.686 47 G HN 1.740 nan 8.290 nan 0.000 0.515 48 V N -2.194 117.713 119.914 -0.011 0.000 3.032 48 V HA 0.368 4.489 4.120 0.002 0.000 0.307 48 V C 1.123 177.215 176.094 -0.003 0.000 1.097 48 V CA 0.867 63.160 62.300 -0.013 0.000 1.191 48 V CB 0.982 32.794 31.823 -0.018 0.000 0.964 48 V HN 0.183 nan 8.190 nan 0.000 0.494 49 D N 2.401 122.800 120.400 -0.001 0.000 2.349 49 D HA 0.315 4.956 4.640 0.002 0.000 0.215 49 D C 0.715 177.033 176.300 0.030 0.000 1.016 49 D CA 1.401 55.406 54.000 0.008 0.000 0.870 49 D CB 0.950 41.754 40.800 0.006 0.000 0.917 49 D HN 1.017 nan 8.370 nan 0.000 0.524 50 G N 0.035 108.854 108.800 0.032 0.000 2.356 50 G HA2 0.481 4.442 3.960 0.002 0.000 0.294 50 G HA3 0.481 4.442 3.960 0.002 0.000 0.294 50 G C -2.057 172.845 174.900 0.004 0.000 1.423 50 G CA -0.812 44.324 45.100 0.060 0.000 0.806 50 G HN 0.028 nan 8.290 nan 0.000 0.527 51 L N 0.079 121.291 121.223 -0.018 0.000 2.431 51 L HA 0.624 4.966 4.340 0.002 0.000 0.266 51 L C -1.401 175.312 176.870 -0.262 0.000 0.978 51 L CA -0.800 53.913 54.840 -0.211 0.000 0.822 51 L CB 2.552 44.416 42.059 -0.325 0.000 1.310 51 L HN 0.526 nan 8.230 nan 0.000 0.409 52 F N 3.989 123.625 119.950 -0.522 0.000 2.347 52 F HA 0.616 5.144 4.527 0.003 0.000 0.366 52 F C -1.143 174.385 175.800 -0.454 0.000 1.107 52 F CA -1.346 56.418 58.000 -0.393 0.000 1.058 52 F CB 0.515 39.346 39.000 -0.281 0.000 1.236 52 F HN 0.094 nan 8.300 nan 0.000 0.456 53 F N 5.580 125.445 119.950 -0.141 0.000 2.397 53 F HA 0.528 5.056 4.527 0.003 0.000 0.331 53 F C 0.557 176.142 175.800 -0.360 0.000 1.090 53 F CA -0.942 56.918 58.000 -0.234 0.000 1.065 53 F CB 1.048 40.021 39.000 -0.045 0.000 1.184 53 F HN 0.395 nan 8.300 nan 0.000 0.499 54 L N 1.122 122.292 121.223 -0.088 0.000 3.717 54 L HA -0.213 4.128 4.340 0.002 0.000 0.411 54 L C 0.779 177.548 176.870 -0.168 0.000 1.233 54 L CA 0.366 55.208 54.840 0.003 0.000 0.917 54 L CB -2.083 40.065 42.059 0.147 0.000 1.902 54 L HN 0.934 nan 8.230 nan 0.000 0.894 55 G N -0.951 107.479 108.800 -0.616 0.000 2.516 55 G HA2 0.358 4.320 3.960 0.002 0.000 0.276 55 G HA3 0.358 4.320 3.960 0.002 0.000 0.276 55 G C 1.002 176.091 174.900 0.314 0.000 1.390 55 G CA 0.304 45.232 45.100 -0.287 0.000 1.050 55 G HN 0.176 nan 8.290 nan 0.000 0.519 56 S N -0.220 115.795 115.700 0.525 0.000 2.353 56 S HA -0.140 4.332 4.470 0.002 0.000 0.222 56 S C 2.481 177.184 174.600 0.172 0.000 1.035 56 S CA 1.616 60.093 58.200 0.461 0.000 1.025 56 S CB -0.674 62.825 63.200 0.497 0.000 0.902 56 S HN 0.821 nan 8.310 nan 0.000 0.440 57 G N 0.514 109.373 108.800 0.098 0.000 2.509 57 G HA2 0.073 4.034 3.960 0.002 0.000 0.218 57 G HA3 0.073 4.034 3.960 0.002 0.000 0.218 57 G C 1.139 176.047 174.900 0.013 0.000 1.124 57 G CA 0.711 45.808 45.100 -0.004 0.000 0.776 57 G HN 0.570 nan 8.290 nan 0.000 0.547 58 G N -0.535 108.284 108.800 0.030 0.000 2.985 58 G HA2 0.279 4.240 3.960 0.002 0.000 0.209 58 G HA3 0.279 4.240 3.960 0.002 0.000 0.209 58 G C 0.519 175.512 174.900 0.156 0.000 1.165 58 G CA 0.413 45.544 45.100 0.051 0.000 0.776 58 G HN 0.470 nan 8.290 nan 0.000 0.541 59 E N -1.615 118.667 120.200 0.137 0.000 2.957 59 E HA -0.315 4.037 4.350 0.002 0.000 0.287 59 E C 1.173 177.805 176.600 0.055 0.000 0.976 59 E CA 0.410 56.854 56.400 0.073 0.000 0.907 59 E CB -2.038 27.763 29.700 0.169 0.000 1.456 59 E HN 0.697 nan 8.360 nan 0.000 0.421 60 F N 0.358 120.345 119.950 0.061 0.000 2.154 60 F HA -0.239 4.289 4.527 0.003 0.000 0.301 60 F C 2.172 178.009 175.800 0.063 0.000 1.087 60 F CA 1.586 59.633 58.000 0.079 0.000 1.274 60 F CB -0.802 38.257 39.000 0.099 0.000 1.009 60 F HN 0.060 nan 8.300 nan 0.000 0.485 61 S N -1.055 114.035 115.700 -1.017 0.000 2.561 61 S HA -0.022 4.450 4.470 0.002 0.000 0.225 61 S C 1.306 175.718 174.600 -0.312 0.000 0.977 61 S CA 0.487 58.256 58.200 -0.719 0.000 0.926 61 S CB -0.328 62.291 63.200 -0.970 0.000 0.769 61 S HN 0.547 nan 8.310 nan 0.000 0.533 62 Q N 0.470 120.126 119.800 -0.239 0.000 2.247 62 Q HA 0.511 4.853 4.340 0.002 0.000 0.204 62 Q C -0.441 175.493 176.000 -0.110 0.000 0.872 62 Q CA 0.122 55.825 55.803 -0.167 0.000 0.951 62 Q CB 0.373 29.000 28.738 -0.184 0.000 1.099 62 Q HN 0.527 nan 8.270 nan 0.000 0.501 63 L N -0.643 120.552 121.223 -0.047 0.000 2.342 63 L HA 0.697 5.038 4.340 0.002 0.000 0.271 63 L C 0.604 177.491 176.870 0.028 0.000 1.008 63 L CA -1.284 53.562 54.840 0.010 0.000 0.818 63 L CB 1.766 43.884 42.059 0.098 0.000 1.296 63 L HN 0.038 nan 8.230 nan 0.000 0.427 64 G N -0.035 108.777 108.800 0.021 0.000 2.537 64 G HA2 0.425 4.387 3.960 0.002 0.000 0.273 64 G HA3 0.425 4.387 3.960 0.002 0.000 0.273 64 G C 0.858 175.783 174.900 0.042 0.000 1.189 64 G CA 0.143 45.258 45.100 0.025 0.000 0.881 64 G HN 0.838 nan 8.290 nan 0.000 0.535 65 A N -0.033 122.808 122.820 0.036 0.000 1.917 65 A HA -0.097 4.224 4.320 0.002 0.000 0.219 65 A C 2.166 179.747 177.584 -0.005 0.000 1.182 65 A CA 2.039 54.094 52.037 0.029 0.000 0.633 65 A CB -0.331 18.682 19.000 0.022 0.000 0.819 65 A HN 0.580 nan 8.150 nan 0.000 0.448 66 E N -0.160 120.033 120.200 -0.011 0.000 2.072 66 E HA -0.147 4.204 4.350 0.002 0.000 0.190 66 E C 1.932 178.524 176.600 -0.014 0.000 0.982 66 E CA 1.213 57.595 56.400 -0.030 0.000 0.803 66 E CB -0.476 29.211 29.700 -0.021 0.000 0.755 66 E HN 0.786 nan 8.360 nan 0.000 0.453 67 E N 0.759 120.969 120.200 0.016 0.000 2.070 67 E HA -0.196 4.156 4.350 0.002 0.000 0.197 67 E C 2.232 178.871 176.600 0.065 0.000 1.004 67 E CA 1.143 57.572 56.400 0.048 0.000 0.805 67 E CB -0.114 29.626 29.700 0.067 0.000 0.744 67 E HN 0.131 nan 8.360 nan 0.000 0.451 68 R N 0.761 121.302 120.500 0.068 0.000 2.081 68 R HA -0.125 4.217 4.340 0.002 0.000 0.235 68 R C 2.281 178.611 176.300 0.050 0.000 1.131 68 R CA 1.371 57.526 56.100 0.092 0.000 0.960 68 R CB -0.117 30.254 30.300 0.119 0.000 0.856 68 R HN 0.039 nan 8.270 nan 0.000 0.436 69 K N 0.268 120.635 120.400 -0.055 0.000 2.057 69 K HA -0.097 4.224 4.320 0.002 0.000 0.207 69 K C 2.157 178.734 176.600 -0.039 0.000 1.049 69 K CA 1.443 57.590 56.287 -0.234 0.000 0.931 69 K CB -0.154 32.020 32.500 -0.545 0.000 0.714 69 K HN 0.155 nan 8.250 nan 0.000 0.440 70 A N 1.271 124.090 122.820 -0.002 0.000 1.877 70 A HA -0.149 4.173 4.320 0.002 0.000 0.216 70 A C 2.154 179.798 177.584 0.100 0.000 1.186 70 A CA 1.349 53.420 52.037 0.056 0.000 0.620 70 A CB -0.604 18.416 19.000 0.035 0.000 0.822 70 A HN 0.174 nan 8.150 nan 0.000 0.443 71 I N -0.174 120.449 120.570 0.088 0.000 2.179 71 I HA -0.286 3.886 4.170 0.002 0.000 0.242 71 I C 2.977 179.133 176.117 0.066 0.000 1.088 71 I CA 1.123 62.477 61.300 0.090 0.000 1.357 71 I CB -0.324 37.726 38.000 0.084 0.000 1.051 71 I HN 0.353 nan 8.210 nan 0.000 0.409 72 A N 0.924 123.793 122.820 0.081 0.000 1.877 72 A HA -0.266 4.055 4.320 0.002 0.000 0.216 72 A C 2.419 180.021 177.584 0.031 0.000 1.186 72 A CA 2.073 54.144 52.037 0.057 0.000 0.620 72 A CB -0.723 18.382 19.000 0.175 0.000 0.822 72 A HN 0.413 nan 8.150 nan 0.000 0.443 73 R N -1.496 119.090 120.500 0.143 0.000 2.083 73 R HA -0.192 4.150 4.340 0.002 0.000 0.237 73 R C 1.973 178.292 176.300 0.031 0.000 1.137 73 R CA 2.121 58.283 56.100 0.103 0.000 0.951 73 R CB -0.633 29.767 30.300 0.168 0.000 0.851 73 R HN 0.454 nan 8.270 nan 0.000 0.434 74 F N 1.196 121.117 119.950 -0.049 0.000 2.095 74 F HA -0.130 4.399 4.527 0.003 0.000 0.298 74 F C 2.133 177.855 175.800 -0.130 0.000 1.104 74 F CA 1.695 59.653 58.000 -0.071 0.000 1.232 74 F CB -0.714 38.239 39.000 -0.079 0.000 0.987 74 F HN 0.180 nan 8.300 nan 0.000 0.475 75 A N 0.810 123.394 122.820 -0.393 0.000 1.858 75 A HA -0.154 4.168 4.320 0.002 0.000 0.216 75 A C 2.271 179.521 177.584 -0.556 0.000 1.190 75 A CA 2.107 53.691 52.037 -0.755 0.000 0.617 75 A CB -1.312 16.821 19.000 -1.445 0.000 0.827 75 A HN 0.487 nan 8.150 nan 0.000 0.443 76 I N 0.206 120.569 120.570 -0.345 0.000 2.127 76 I HA -0.300 3.872 4.170 0.002 0.000 0.241 76 I C 2.026 178.049 176.117 -0.156 0.000 1.075 76 I CA 1.798 63.003 61.300 -0.159 0.000 1.334 76 I CB -0.583 37.369 38.000 -0.081 0.000 1.040 76 I HN 0.250 nan 8.210 nan 0.000 0.405 77 D N -0.412 119.880 120.400 -0.181 0.000 2.116 77 D HA -0.263 4.379 4.640 0.002 0.000 0.193 77 D C 2.086 178.257 176.300 -0.214 0.000 0.998 77 D CA 1.694 55.596 54.000 -0.164 0.000 0.836 77 D CB -0.492 40.228 40.800 -0.133 0.000 0.951 77 D HN 0.456 nan 8.370 nan 0.000 0.449 78 H N 0.069 118.873 119.070 -0.443 0.000 2.389 78 H HA -0.017 4.540 4.556 0.002 0.000 0.299 78 H C 1.934 177.144 175.328 -0.197 0.000 1.081 78 H CA 1.057 56.868 56.048 -0.395 0.000 1.345 78 H CB -0.046 29.332 29.762 -0.640 0.000 1.393 78 H HN -0.083 nan 8.280 nan 0.000 0.520 79 V N 0.361 120.182 119.914 -0.154 0.000 2.427 79 V HA -0.194 3.927 4.120 0.002 0.000 0.248 79 V C 0.929 176.955 176.094 -0.113 0.000 1.051 79 V CA 1.561 63.818 62.300 -0.071 0.000 1.048 79 V CB -0.620 31.241 31.823 0.063 0.000 0.666 79 V HN 0.724 nan 8.190 nan 0.000 0.456 80 D N 0.117 120.445 120.400 -0.120 0.000 2.686 80 D HA -0.278 4.364 4.640 0.002 0.000 0.235 80 D C 0.841 177.105 176.300 -0.061 0.000 1.160 80 D CA 0.959 54.898 54.000 -0.101 0.000 0.645 80 D CB -0.886 39.831 40.800 -0.139 0.000 1.039 80 D HN 0.607 nan 8.370 nan 0.000 0.423 81 R N -2.422 118.060 120.500 -0.031 0.000 4.000 81 R HA -0.309 4.032 4.340 0.002 0.000 0.362 81 R C 1.649 177.942 176.300 -0.011 0.000 1.183 81 R CA 1.572 57.665 56.100 -0.012 0.000 1.011 81 R CB -1.873 28.416 30.300 -0.018 0.000 1.501 81 R HN 0.692 nan 8.270 nan 0.000 0.553 82 R N 0.511 121.002 120.500 -0.015 0.000 2.193 82 R HA 0.055 4.397 4.340 0.002 0.000 0.213 82 R C 1.046 177.349 176.300 0.005 0.000 1.055 82 R CA 1.443 57.536 56.100 -0.013 0.000 0.995 82 R CB 0.180 30.464 30.300 -0.027 0.000 0.893 82 R HN 0.176 nan 8.270 nan 0.000 0.459 83 V N -2.810 117.120 119.914 0.026 0.000 3.078 83 V HA 0.552 4.674 4.120 0.002 0.000 0.311 83 V C -2.955 173.183 176.094 0.073 0.000 1.138 83 V CA -3.487 58.837 62.300 0.040 0.000 1.007 83 V CB 1.982 33.833 31.823 0.046 0.000 1.045 83 V HN -0.174 nan 8.190 nan 0.000 0.432 84 P HA 0.227 nan 4.420 nan 0.000 0.264 84 P C -0.723 176.706 177.300 0.215 0.000 1.183 84 P CA 0.254 63.461 63.100 0.178 0.000 0.763 84 P CB 0.545 32.381 31.700 0.226 0.000 0.807 85 V N 5.125 125.176 119.914 0.229 0.000 2.459 85 V HA 0.364 4.486 4.120 0.002 0.000 0.295 85 V C 0.188 176.372 176.094 0.149 0.000 1.029 85 V CA -0.515 61.921 62.300 0.227 0.000 0.874 85 V CB 1.372 33.353 31.823 0.263 0.000 0.985 85 V HN 0.348 nan 8.190 nan 0.000 0.438 86 L N 5.471 126.755 121.223 0.102 0.000 2.329 86 L HA 0.630 4.971 4.340 0.002 0.000 0.279 86 L C -0.845 176.202 176.870 0.294 0.000 1.014 86 L CA -0.617 54.230 54.840 0.012 0.000 0.814 86 L CB 1.923 43.829 42.059 -0.255 0.000 1.257 86 L HN 0.377 nan 8.230 nan 0.000 0.424 87 I N 1.865 122.573 120.570 0.229 0.000 2.433 87 I HA 0.336 4.507 4.170 0.002 0.000 0.292 87 I C 0.580 176.884 176.117 0.313 0.000 1.001 87 I CA -0.346 61.128 61.300 0.290 0.000 1.119 87 I CB 1.663 39.784 38.000 0.202 0.000 1.289 87 I HN 0.603 nan 8.210 nan 0.000 0.438 88 G N 3.191 112.231 108.800 0.400 0.000 2.351 88 G HA2 0.389 4.351 3.960 0.002 0.000 0.287 88 G HA3 0.389 4.351 3.960 0.002 0.000 0.287 88 G C 0.657 175.627 174.900 0.117 0.000 1.159 88 G CA -0.146 45.148 45.100 0.325 0.000 0.929 88 G HN 0.772 nan 8.290 nan 0.000 0.435 89 T N 0.062 114.676 114.554 0.100 0.000 3.044 89 T HA 0.326 4.678 4.350 0.002 0.000 0.260 89 T C 1.257 176.022 174.700 0.110 0.000 1.019 89 T CA 0.267 62.431 62.100 0.106 0.000 0.921 89 T CB 0.628 69.562 68.868 0.109 0.000 1.053 89 T HN 0.581 nan 8.240 nan 0.000 0.533 90 G N -0.139 108.704 108.800 0.071 0.000 2.651 90 G HA2 0.596 4.557 3.960 0.002 0.000 0.260 90 G HA3 0.596 4.557 3.960 0.002 0.000 0.260 90 G C 0.160 175.214 174.900 0.257 0.000 1.216 90 G CA -0.047 45.143 45.100 0.151 0.000 0.913 90 G HN 0.811 nan 8.290 nan 0.000 0.535 91 G N -1.929 107.030 108.800 0.266 0.000 2.336 91 G HA2 0.461 4.423 3.960 0.002 0.000 0.286 91 G HA3 0.461 4.423 3.960 0.002 0.000 0.286 91 G C 0.602 175.364 174.900 -0.230 0.000 1.269 91 G CA 1.037 46.265 45.100 0.213 0.000 0.873 91 G HN 1.220 nan 8.290 nan 0.000 0.494 92 T N -2.159 112.207 114.554 -0.314 0.000 3.039 92 T HA 0.161 4.513 4.350 0.002 0.000 0.250 92 T C 0.914 175.515 174.700 -0.164 0.000 1.052 92 T CA 0.873 62.767 62.100 -0.343 0.000 1.125 92 T CB -0.007 68.667 68.868 -0.323 0.000 0.908 92 T HN 0.473 nan 8.240 nan 0.000 0.473 93 N N 1.906 120.563 118.700 -0.072 0.000 2.402 93 N HA 0.423 5.165 4.740 0.002 0.000 0.259 93 N C 1.088 176.617 175.510 0.031 0.000 1.167 93 N CA 0.188 53.228 53.050 -0.016 0.000 0.949 93 N CB 1.030 39.521 38.487 0.006 0.000 1.212 93 N HN 0.373 nan 8.380 nan 0.000 0.493 94 A N 4.801 127.646 122.820 0.042 0.000 1.968 94 A HA -0.073 4.248 4.320 0.002 0.000 0.217 94 A C 2.116 179.780 177.584 0.134 0.000 1.169 94 A CA 0.892 53.033 52.037 0.175 0.000 0.638 94 A CB -0.085 19.040 19.000 0.208 0.000 0.812 94 A HN 0.744 nan 8.150 nan 0.000 0.446 95 R N -0.564 119.982 120.500 0.076 0.000 2.081 95 R HA -0.144 4.198 4.340 0.002 0.000 0.235 95 R C 2.223 178.559 176.300 0.061 0.000 1.131 95 R CA 1.549 57.684 56.100 0.058 0.000 0.960 95 R CB -0.289 30.035 30.300 0.039 0.000 0.856 95 R HN 0.741 nan 8.270 nan 0.000 0.436 96 E N 0.053 120.290 120.200 0.062 0.000 2.110 96 E HA -0.157 4.195 4.350 0.002 0.000 0.193 96 E C 1.441 178.094 176.600 0.088 0.000 0.988 96 E CA 1.642 58.083 56.400 0.067 0.000 0.804 96 E CB 0.148 29.886 29.700 0.063 0.000 0.745 96 E HN 0.230 nan 8.360 nan 0.000 0.458 97 T N 0.842 115.462 114.554 0.111 0.000 2.684 97 T HA -0.165 4.187 4.350 0.002 0.000 0.267 97 T C 1.838 176.586 174.700 0.081 0.000 1.036 97 T CA 1.438 63.611 62.100 0.121 0.000 1.148 97 T CB -0.206 68.770 68.868 0.181 0.000 0.863 97 T HN 0.176 nan 8.240 nan 0.000 0.436 98 I N 0.733 121.342 120.570 0.065 0.000 2.179 98 I HA -0.158 4.013 4.170 0.002 0.000 0.242 98 I C 2.768 178.920 176.117 0.059 0.000 1.088 98 I CA 1.347 62.674 61.300 0.044 0.000 1.357 98 I CB -0.335 37.685 38.000 0.033 0.000 1.051 98 I HN 0.327 nan 8.210 nan 0.000 0.409 99 E N 1.236 121.474 120.200 0.064 0.000 2.049 99 E HA -0.258 4.094 4.350 0.002 0.000 0.198 99 E C 2.324 178.986 176.600 0.102 0.000 1.007 99 E CA 1.558 58.002 56.400 0.072 0.000 0.809 99 E CB -0.096 29.637 29.700 0.056 0.000 0.749 99 E HN 0.445 nan 8.360 nan 0.000 0.450 100 L N 0.303 121.587 121.223 0.100 0.000 2.141 100 L HA -0.126 4.216 4.340 0.002 0.000 0.209 100 L C 2.632 179.591 176.870 0.149 0.000 1.094 100 L CA 0.861 55.778 54.840 0.130 0.000 0.763 100 L CB -0.153 41.978 42.059 0.119 0.000 0.908 100 L HN 0.102 nan 8.230 nan 0.000 0.437 101 S N -0.676 115.088 115.700 0.106 0.000 2.371 101 S HA -0.163 4.309 4.470 0.002 0.000 0.224 101 S C 1.914 176.558 174.600 0.073 0.000 1.029 101 S CA 0.977 59.226 58.200 0.082 0.000 0.978 101 S CB -0.129 63.102 63.200 0.051 0.000 0.833 101 S HN 0.451 nan 8.310 nan 0.000 0.466 102 Q N 0.232 120.077 119.800 0.075 0.000 2.119 102 Q HA -0.143 4.198 4.340 0.002 0.000 0.201 102 Q C 2.110 178.151 176.000 0.069 0.000 0.972 102 Q CA 1.175 57.014 55.803 0.060 0.000 0.847 102 Q CB -0.336 28.437 28.738 0.058 0.000 0.903 102 Q HN 0.656 nan 8.270 nan 0.000 0.433 103 H N 0.594 119.684 119.070 0.035 0.000 2.387 103 H HA -0.063 4.494 4.556 0.002 0.000 0.299 103 H C 1.826 177.176 175.328 0.037 0.000 1.090 103 H CA 1.501 57.571 56.048 0.035 0.000 1.332 103 H CB 0.209 29.996 29.762 0.040 0.000 1.386 103 H HN 0.248 nan 8.280 nan 0.000 0.516 104 A N 0.889 123.719 122.820 0.017 0.000 1.902 104 A HA -0.227 4.095 4.320 0.002 0.000 0.217 104 A C 2.509 180.051 177.584 -0.069 0.000 1.181 104 A CA 1.786 53.812 52.037 -0.017 0.000 0.623 104 A CB -0.791 18.257 19.000 0.079 0.000 0.818 104 A HN 0.631 nan 8.150 nan 0.000 0.443 105 Q N -0.709 119.068 119.800 -0.038 0.000 2.050 105 Q HA -0.256 4.086 4.340 0.002 0.000 0.202 105 Q C 2.317 178.277 176.000 -0.067 0.000 0.980 105 Q CA 1.861 57.645 55.803 -0.031 0.000 0.840 105 Q CB -0.255 28.480 28.738 -0.006 0.000 0.898 105 Q HN 0.775 nan 8.270 nan 0.000 0.424 106 Q N -0.481 119.257 119.800 -0.102 0.000 2.170 106 Q HA -0.160 4.182 4.340 0.002 0.000 0.203 106 Q C 1.529 177.431 176.000 -0.165 0.000 0.976 106 Q CA 1.470 57.204 55.803 -0.115 0.000 0.858 106 Q CB -0.129 28.548 28.738 -0.101 0.000 0.907 106 Q HN 0.487 nan 8.270 nan 0.000 0.433 107 A N -0.513 122.138 122.820 -0.281 0.000 2.208 107 A HA 0.272 4.593 4.320 0.002 0.000 0.209 107 A C 1.430 178.945 177.584 -0.115 0.000 1.161 107 A CA 1.002 52.894 52.037 -0.242 0.000 0.782 107 A CB -0.088 18.683 19.000 -0.382 0.000 0.816 107 A HN 0.631 nan 8.150 nan 0.000 0.477 108 G N -2.257 106.494 108.800 -0.082 0.000 2.154 108 G HA2 0.190 4.151 3.960 0.002 0.000 0.186 108 G HA3 0.190 4.151 3.960 0.002 0.000 0.186 108 G C 0.359 175.255 174.900 -0.006 0.000 1.000 108 G CA 0.092 45.169 45.100 -0.038 0.000 0.664 108 G HN 1.428 nan 8.290 nan 0.000 0.513 109 A N 0.064 122.884 122.820 0.001 0.000 2.425 109 A HA 0.556 4.878 4.320 0.002 0.000 0.242 109 A C 1.148 178.776 177.584 0.073 0.000 1.077 109 A CA 0.788 52.855 52.037 0.049 0.000 0.781 109 A CB 0.350 19.384 19.000 0.056 0.000 1.020 109 A HN 0.197 nan 8.150 nan 0.000 0.494 110 D N 0.502 120.979 120.400 0.129 0.000 2.327 110 D HA 0.220 4.861 4.640 0.002 0.000 0.205 110 D C 0.832 177.305 176.300 0.288 0.000 0.989 110 D CA 1.532 55.656 54.000 0.206 0.000 0.873 110 D CB 0.470 41.441 40.800 0.285 0.000 0.955 110 D HN 0.712 nan 8.370 nan 0.000 0.515 111 G N 0.585 109.459 108.800 0.122 0.000 2.608 111 G HA2 0.547 4.508 3.960 0.002 0.000 0.291 111 G HA3 0.547 4.508 3.960 0.002 0.000 0.291 111 G C -1.391 173.439 174.900 -0.116 0.000 1.425 111 G CA -0.807 44.272 45.100 -0.036 0.000 0.787 111 G HN 0.081 nan 8.290 nan 0.000 0.484 112 I N -2.131 118.366 120.570 -0.123 0.000 2.740 112 I HA 0.873 5.045 4.170 0.002 0.000 0.303 112 I C -1.063 174.962 176.117 -0.153 0.000 1.044 112 I CA -1.406 59.851 61.300 -0.073 0.000 1.064 112 I CB 2.398 40.401 38.000 0.006 0.000 1.249 112 I HN 0.255 nan 8.210 nan 0.000 0.433 113 V N 5.115 124.965 119.914 -0.107 0.000 2.444 113 V HA 0.436 4.557 4.120 0.002 0.000 0.294 113 V C -0.284 175.849 176.094 0.064 0.000 1.022 113 V CA -0.559 61.641 62.300 -0.166 0.000 0.850 113 V CB 1.734 33.224 31.823 -0.555 0.000 0.992 113 V HN 0.577 nan 8.190 nan 0.000 0.426 114 V N 6.448 126.445 119.914 0.138 0.000 2.376 114 V HA 0.475 4.596 4.120 0.002 0.000 0.287 114 V C -0.032 176.326 176.094 0.441 0.000 1.015 114 V CA -0.477 61.989 62.300 0.276 0.000 0.834 114 V CB 1.746 33.745 31.823 0.294 0.000 1.001 114 V HN 0.784 nan 8.190 nan 0.000 0.428 115 I N 5.304 126.083 120.570 0.349 0.000 2.720 115 I HA 0.290 4.462 4.170 0.002 0.000 0.287 115 I C 0.688 177.064 176.117 0.433 0.000 1.090 115 I CA -0.163 61.331 61.300 0.325 0.000 1.384 115 I CB 0.931 38.961 38.000 0.049 0.000 1.420 115 I HN 0.851 nan 8.210 nan 0.000 0.575 116 N N 6.646 125.628 118.700 0.469 0.000 2.453 116 N HA 0.183 4.925 4.740 0.002 0.000 0.253 116 N C -2.723 172.822 175.510 0.059 0.000 1.252 116 N CA -1.368 51.839 53.050 0.260 0.000 0.917 116 N CB -0.484 38.212 38.487 0.348 0.000 1.117 116 N HN 0.239 nan 8.380 nan 0.000 0.442 117 P HA 0.005 nan 4.420 nan 0.000 0.265 117 P C -0.514 176.699 177.300 -0.146 0.000 1.193 117 P CA 0.223 63.111 63.100 -0.352 0.000 0.765 117 P CB -0.117 31.300 31.700 -0.472 0.000 0.823 118 Y N 0.612 120.928 120.300 0.027 0.000 2.641 118 Y HA 0.385 4.937 4.550 0.002 0.000 0.248 118 Y C 0.808 176.737 175.900 0.048 0.000 1.170 118 Y CA -0.577 57.541 58.100 0.030 0.000 1.201 118 Y CB -0.869 37.604 38.460 0.021 0.000 1.232 118 Y HN 0.232 nan 8.280 nan 0.000 0.537 119 Y N 0.041 120.280 120.300 -0.102 0.000 2.504 119 Y HA 0.300 4.851 4.550 0.002 0.000 0.235 119 Y C 0.103 175.910 175.900 -0.155 0.000 1.024 119 Y CA -0.744 57.271 58.100 -0.141 0.000 1.161 119 Y CB -0.518 37.808 38.460 -0.223 0.000 1.045 119 Y HN -0.007 nan 8.280 nan 0.000 0.480 120 W N 3.990 125.190 121.300 -0.166 0.000 2.295 120 W HA 0.153 4.814 4.660 0.002 0.000 0.335 120 W C -0.190 176.254 176.519 -0.125 0.000 1.351 120 W CA -0.407 56.827 57.345 -0.186 0.000 1.273 120 W CB 0.308 29.706 29.460 -0.103 0.000 1.214 120 W HN 0.008 nan 8.180 nan 0.000 0.563 121 K N 4.094 124.577 120.400 0.139 0.000 2.231 121 K HA 0.299 4.620 4.320 0.002 0.000 0.275 121 K C -0.274 176.387 176.600 0.101 0.000 1.105 121 K CA -0.596 55.745 56.287 0.090 0.000 0.931 121 K CB 0.308 32.846 32.500 0.063 0.000 1.296 121 K HN 0.248 nan 8.250 nan 0.000 0.446 122 V N 2.318 122.269 119.914 0.061 0.000 3.003 122 V HA 0.024 4.145 4.120 0.002 0.000 0.305 122 V C 0.844 176.949 176.094 0.018 0.000 1.078 122 V CA -0.205 62.102 62.300 0.012 0.000 1.083 122 V CB 1.406 33.200 31.823 -0.048 0.000 1.039 122 V HN 0.947 nan 8.190 nan 0.000 0.481 123 S N 2.654 118.352 115.700 -0.004 0.000 2.569 123 S HA 0.014 4.485 4.470 0.002 0.000 0.274 123 S C 1.125 175.747 174.600 0.036 0.000 1.353 123 S CA 0.415 58.623 58.200 0.012 0.000 1.023 123 S CB 0.387 63.583 63.200 -0.007 0.000 0.876 123 S HN 0.846 nan 8.310 nan 0.000 0.540 124 E N 1.448 121.677 120.200 0.048 0.000 2.085 124 E HA -0.217 4.134 4.350 0.002 0.000 0.194 124 E C 2.205 178.847 176.600 0.070 0.000 0.994 124 E CA 1.286 57.728 56.400 0.069 0.000 0.801 124 E CB -0.578 29.160 29.700 0.062 0.000 0.743 124 E HN 0.848 nan 8.360 nan 0.000 0.453 125 A N 1.369 124.217 122.820 0.046 0.000 1.883 125 A HA -0.230 4.092 4.320 0.002 0.000 0.217 125 A C 1.941 179.553 177.584 0.047 0.000 1.186 125 A CA 1.753 53.815 52.037 0.042 0.000 0.624 125 A CB -0.625 18.388 19.000 0.022 0.000 0.822 125 A HN 0.269 nan 8.150 nan 0.000 0.444 126 N N -0.524 118.193 118.700 0.029 0.000 2.244 126 N HA -0.096 4.645 4.740 0.002 0.000 0.183 126 N C 1.535 177.081 175.510 0.060 0.000 1.016 126 N CA 1.258 54.321 53.050 0.023 0.000 0.866 126 N CB -0.408 38.064 38.487 -0.026 0.000 0.980 126 N HN 0.433 nan 8.380 nan 0.000 0.430 127 L N 0.993 122.266 121.223 0.082 0.000 2.072 127 L HA 0.096 4.438 4.340 0.002 0.000 0.205 127 L C 1.941 178.963 176.870 0.254 0.000 1.079 127 L CA 1.094 56.018 54.840 0.141 0.000 0.752 127 L CB -0.390 41.773 42.059 0.173 0.000 0.906 127 L HN 0.037 nan 8.230 nan 0.000 0.436 128 I N -1.275 119.423 120.570 0.214 0.000 2.179 128 I HA -0.325 3.846 4.170 0.002 0.000 0.242 128 I C 2.894 179.119 176.117 0.180 0.000 1.088 128 I CA 1.285 62.715 61.300 0.217 0.000 1.357 128 I CB -0.389 37.692 38.000 0.135 0.000 1.051 128 I HN 0.177 nan 8.210 nan 0.000 0.409 129 R N 0.058 120.634 120.500 0.127 0.000 2.073 129 R HA -0.248 4.094 4.340 0.002 0.000 0.234 129 R C 2.329 178.689 176.300 0.100 0.000 1.134 129 R CA 1.903 58.059 56.100 0.094 0.000 0.952 129 R CB -1.434 28.906 30.300 0.068 0.000 0.850 129 R HN 0.574 nan 8.270 nan 0.000 0.433 130 Y N 0.248 120.529 120.300 -0.032 0.000 2.081 130 Y HA -0.196 4.356 4.550 0.002 0.000 0.280 130 Y C 1.921 177.768 175.900 -0.087 0.000 1.163 130 Y CA 2.142 60.170 58.100 -0.120 0.000 1.135 130 Y CB -0.823 37.473 38.460 -0.273 0.000 0.970 130 Y HN 0.254 nan 8.280 nan 0.000 0.498 131 F N 0.717 120.609 119.950 -0.097 0.000 2.186 131 F HA -0.100 4.429 4.527 0.003 0.000 0.299 131 F C 2.350 178.070 175.800 -0.133 0.000 1.090 131 F CA 1.719 59.608 58.000 -0.185 0.000 1.307 131 F CB -0.659 38.334 39.000 -0.012 0.000 1.019 131 F HN 0.146 nan 8.300 nan 0.000 0.489 132 E N -0.140 120.131 120.200 0.119 0.000 2.077 132 E HA -0.230 4.121 4.350 0.002 0.000 0.193 132 E C 2.145 178.749 176.600 0.007 0.000 0.989 132 E CA 1.364 57.799 56.400 0.058 0.000 0.800 132 E CB -0.263 29.474 29.700 0.060 0.000 0.746 132 E HN 0.552 nan 8.360 nan 0.000 0.452 133 Q N 0.424 120.209 119.800 -0.026 0.000 2.079 133 Q HA -0.124 4.217 4.340 0.002 0.000 0.200 133 Q C 2.609 178.566 176.000 -0.071 0.000 0.974 133 Q CA 1.652 57.432 55.803 -0.038 0.000 0.840 133 Q CB -0.385 28.335 28.738 -0.030 0.000 0.898 133 Q HN 0.307 nan 8.270 nan 0.000 0.430 134 V N -0.292 119.525 119.914 -0.161 0.000 2.453 134 V HA -0.068 4.053 4.120 0.002 0.000 0.247 134 V C 2.182 178.245 176.094 -0.052 0.000 1.048 134 V CA 1.745 63.960 62.300 -0.142 0.000 1.049 134 V CB -0.718 30.948 31.823 -0.263 0.000 0.672 134 V HN 0.279 nan 8.190 nan 0.000 0.457 135 A N 0.150 122.956 122.820 -0.024 0.000 1.972 135 A HA -0.204 4.117 4.320 0.002 0.000 0.219 135 A C 1.849 179.436 177.584 0.004 0.000 1.169 135 A CA 2.004 54.044 52.037 0.005 0.000 0.635 135 A CB -0.797 18.217 19.000 0.023 0.000 0.810 135 A HN 0.631 nan 8.150 nan 0.000 0.446 136 D N -0.381 120.019 120.400 0.000 0.000 2.317 136 D HA -0.051 4.591 4.640 0.002 0.000 0.211 136 D C 2.174 178.477 176.300 0.004 0.000 0.966 136 D CA 1.255 55.258 54.000 0.005 0.000 0.876 136 D CB -0.110 40.694 40.800 0.006 0.000 0.927 136 D HN 0.592 nan 8.370 nan 0.000 0.519 137 S N -0.367 115.333 115.700 -0.001 0.000 2.522 137 S HA 0.048 4.519 4.470 0.002 0.000 0.227 137 S C 0.857 175.463 174.600 0.011 0.000 0.986 137 S CA -0.037 58.166 58.200 0.005 0.000 0.929 137 S CB -0.266 62.936 63.200 0.002 0.000 0.769 137 S HN 0.070 nan 8.310 nan 0.000 0.529 138 V N -1.763 118.157 119.914 0.010 0.000 3.130 138 V HA 0.769 4.891 4.120 0.002 0.000 0.310 138 V C 0.508 176.610 176.094 0.013 0.000 1.158 138 V CA -0.253 62.056 62.300 0.014 0.000 1.029 138 V CB 1.351 33.184 31.823 0.017 0.000 1.057 138 V HN 0.232 nan 8.190 nan 0.000 0.436 139 T N -0.972 113.590 114.554 0.014 0.000 3.134 139 T HA 0.405 4.756 4.350 0.002 0.000 0.260 139 T C 0.112 174.823 174.700 0.020 0.000 1.027 139 T CA 0.011 62.120 62.100 0.014 0.000 0.913 139 T CB -0.023 68.851 68.868 0.011 0.000 1.046 139 T HN 0.417 nan 8.240 nan 0.000 0.553 140 L N 2.605 123.844 121.223 0.026 0.000 2.379 140 L HA 0.556 4.897 4.340 0.002 0.000 0.269 140 L C -2.365 174.534 176.870 0.048 0.000 1.084 140 L CA -2.417 52.448 54.840 0.042 0.000 0.802 140 L CB 0.884 42.968 42.059 0.041 0.000 1.175 140 L HN -0.073 nan 8.230 nan 0.000 0.448 141 P HA 0.023 nan 4.420 nan 0.000 0.262 141 P C -1.113 176.210 177.300 0.039 0.000 1.182 141 P CA 0.144 63.306 63.100 0.103 0.000 0.761 141 P CB 0.280 32.144 31.700 0.274 0.000 0.795 142 V N 5.152 125.062 119.914 -0.006 0.000 2.384 142 V HA 0.425 4.547 4.120 0.002 0.000 0.287 142 V C 0.201 176.227 176.094 -0.112 0.000 1.020 142 V CA -0.517 61.752 62.300 -0.052 0.000 0.850 142 V CB 1.419 33.232 31.823 -0.016 0.000 0.987 142 V HN 0.534 nan 8.190 nan 0.000 0.436 143 M N 5.957 125.443 119.600 -0.189 0.000 2.180 143 M HA 0.588 5.069 4.480 0.002 0.000 0.350 143 M C -0.909 175.282 176.300 -0.183 0.000 1.125 143 M CA -0.260 54.885 55.300 -0.260 0.000 1.031 143 M CB 1.043 33.395 32.600 -0.415 0.000 1.623 143 M HN 0.526 nan 8.290 nan 0.000 0.451 144 L N 4.362 125.488 121.223 -0.161 0.000 2.453 144 L HA 0.279 4.620 4.340 0.002 0.000 0.261 144 L C -0.914 175.954 176.870 -0.003 0.000 1.179 144 L CA -0.371 54.408 54.840 -0.102 0.000 0.813 144 L CB 0.489 42.428 42.059 -0.201 0.000 1.110 144 L HN 0.678 nan 8.230 nan 0.000 0.466 145 Y N 2.008 122.300 120.300 -0.014 0.000 2.363 145 Y HA 0.283 4.835 4.550 0.003 0.000 0.325 145 Y C -0.469 175.495 175.900 0.107 0.000 0.984 145 Y CA -1.085 57.024 58.100 0.015 0.000 1.248 145 Y CB 1.366 39.856 38.460 0.051 0.000 1.116 145 Y HN 0.602 nan 8.280 nan 0.000 0.470 146 N N 5.148 124.084 118.700 0.394 0.000 2.422 146 N HA 0.217 4.959 4.740 0.002 0.000 0.266 146 N C -1.715 173.981 175.510 0.310 0.000 1.007 146 N CA -0.127 53.090 53.050 0.278 0.000 0.941 146 N CB 0.537 39.122 38.487 0.164 0.000 1.115 146 N HN 0.527 nan 8.380 nan 0.000 0.492 147 F N 7.059 127.057 119.950 0.080 0.000 2.794 147 F HA 0.447 4.976 4.527 0.003 0.000 0.353 147 F C -2.032 173.780 175.800 0.020 0.000 1.371 147 F CA -2.186 55.834 58.000 0.034 0.000 1.173 147 F CB 1.239 40.214 39.000 -0.043 0.000 1.693 147 F HN 0.465 nan 8.300 nan 0.000 0.606 148 P HA -0.083 nan 4.420 nan 0.000 0.223 148 P C 1.439 178.798 177.300 0.098 0.000 1.151 148 P CA 1.285 64.473 63.100 0.147 0.000 0.787 148 P CB 0.246 32.008 31.700 0.102 0.000 0.788 149 A N 0.190 123.105 122.820 0.159 0.000 1.978 149 A HA -0.131 4.190 4.320 0.002 0.000 0.220 149 A C 2.305 179.813 177.584 -0.127 0.000 1.170 149 A CA 1.409 53.484 52.037 0.063 0.000 0.636 149 A CB -1.317 17.797 19.000 0.190 0.000 0.810 149 A HN 0.184 nan 8.150 nan 0.000 0.448 150 L N -1.247 119.770 121.223 -0.343 0.000 2.316 150 L HA -0.019 4.322 4.340 0.002 0.000 0.207 150 L C 2.778 179.527 176.870 -0.201 0.000 1.070 150 L CA 1.402 55.995 54.840 -0.411 0.000 0.820 150 L CB -0.630 40.953 42.059 -0.794 0.000 0.992 150 L HN 0.574 nan 8.230 nan 0.000 0.466 151 T N -3.322 111.180 114.554 -0.086 0.000 3.014 151 T HA 0.069 4.421 4.350 0.002 0.000 0.263 151 T C 1.585 176.322 174.700 0.062 0.000 1.078 151 T CA 0.725 62.860 62.100 0.059 0.000 1.135 151 T CB 0.084 69.033 68.868 0.136 0.000 0.895 151 T HN 0.422 nan 8.240 nan 0.000 0.480 152 G N 1.011 109.832 108.800 0.035 0.000 2.153 152 G HA2 -0.277 3.685 3.960 0.002 0.000 0.252 152 G HA3 -0.277 3.685 3.960 0.002 0.000 0.252 152 G C -0.109 174.825 174.900 0.058 0.000 0.994 152 G CA 0.441 45.562 45.100 0.035 0.000 0.698 152 G HN 0.922 nan 8.290 nan 0.000 0.521 153 Q N 0.144 119.996 119.800 0.087 0.000 2.483 153 Q HA 0.387 4.729 4.340 0.002 0.000 0.245 153 Q C -1.270 174.810 176.000 0.133 0.000 0.902 153 Q CA -0.744 55.122 55.803 0.105 0.000 0.767 153 Q CB 0.916 29.720 28.738 0.110 0.000 1.341 153 Q HN 0.222 nan 8.270 nan 0.000 0.453 154 D N 2.871 123.348 120.400 0.128 0.000 2.455 154 D HA 0.104 4.745 4.640 0.002 0.000 0.241 154 D C -0.544 175.867 176.300 0.184 0.000 1.138 154 D CA 0.226 54.318 54.000 0.152 0.000 0.877 154 D CB 0.722 41.622 40.800 0.166 0.000 1.187 154 D HN 0.517 nan 8.370 nan 0.000 0.451 155 L N 4.298 125.645 121.223 0.207 0.000 2.282 155 L HA 0.237 4.578 4.340 0.002 0.000 0.287 155 L C 0.851 177.850 176.870 0.214 0.000 1.075 155 L CA -0.726 54.230 54.840 0.194 0.000 0.839 155 L CB 0.203 42.365 42.059 0.172 0.000 1.219 155 L HN 0.483 nan 8.230 nan 0.000 0.434 156 T N -0.084 114.559 114.554 0.149 0.000 2.860 156 T HA 0.196 4.548 4.350 0.002 0.000 0.299 156 T C -1.708 172.982 174.700 -0.016 0.000 1.045 156 T CA -1.581 60.564 62.100 0.076 0.000 1.071 156 T CB 1.217 70.112 68.868 0.045 0.000 0.985 156 T HN 0.241 nan 8.240 nan 0.000 0.537 157 P HA -0.166 nan 4.420 nan 0.000 0.216 157 P C 1.724 178.974 177.300 -0.084 0.000 1.154 157 P CA 1.864 64.893 63.100 -0.118 0.000 0.865 157 P CB -0.325 31.284 31.700 -0.152 0.000 0.789 158 A N -0.914 121.871 122.820 -0.058 0.000 1.883 158 A HA -0.212 4.110 4.320 0.002 0.000 0.217 158 A C 2.214 179.781 177.584 -0.028 0.000 1.186 158 A CA 1.842 53.856 52.037 -0.038 0.000 0.624 158 A CB -1.683 17.305 19.000 -0.020 0.000 0.822 158 A HN 0.199 nan 8.150 nan 0.000 0.444 159 L N -0.127 121.092 121.223 -0.007 0.000 2.027 159 L HA -0.106 4.236 4.340 0.002 0.000 0.206 159 L C 2.386 179.239 176.870 -0.028 0.000 1.074 159 L CA 1.897 56.743 54.840 0.010 0.000 0.745 159 L CB -0.399 41.693 42.059 0.055 0.000 0.898 159 L HN 0.160 nan 8.230 nan 0.000 0.433 160 V N 0.212 120.093 119.914 -0.054 0.000 2.324 160 V HA -0.368 3.753 4.120 0.002 0.000 0.250 160 V C 2.661 178.630 176.094 -0.209 0.000 1.060 160 V CA 2.313 64.542 62.300 -0.118 0.000 1.042 160 V CB -0.904 30.865 31.823 -0.091 0.000 0.650 160 V HN 0.551 nan 8.190 nan 0.000 0.450 161 K N -0.168 120.119 120.400 -0.189 0.000 2.063 161 K HA -0.212 4.110 4.320 0.002 0.000 0.208 161 K C 2.197 178.746 176.600 -0.084 0.000 1.048 161 K CA 2.062 58.251 56.287 -0.163 0.000 0.928 161 K CB -0.364 32.081 32.500 -0.092 0.000 0.713 161 K HN 0.520 nan 8.250 nan 0.000 0.442 162 T N 1.994 116.518 114.554 -0.050 0.000 2.720 162 T HA -0.146 4.205 4.350 0.002 0.000 0.268 162 T C 1.794 176.480 174.700 -0.024 0.000 1.037 162 T CA 1.411 63.502 62.100 -0.016 0.000 1.144 162 T CB -0.102 68.769 68.868 0.005 0.000 0.864 162 T HN 0.184 nan 8.240 nan 0.000 0.444 163 L N 0.425 121.617 121.223 -0.052 0.000 2.072 163 L HA 0.001 4.343 4.340 0.002 0.000 0.205 163 L C 3.028 179.849 176.870 -0.083 0.000 1.079 163 L CA 1.049 55.858 54.840 -0.051 0.000 0.752 163 L CB -0.606 41.400 42.059 -0.088 0.000 0.906 163 L HN 0.237 nan 8.230 nan 0.000 0.436 164 A N -0.194 122.520 122.820 -0.176 0.000 1.930 164 A HA -0.218 4.103 4.320 0.002 0.000 0.217 164 A C 1.862 179.250 177.584 -0.326 0.000 1.175 164 A CA 1.850 53.688 52.037 -0.331 0.000 0.627 164 A CB -0.461 18.104 19.000 -0.725 0.000 0.815 164 A HN 0.328 nan 8.150 nan 0.000 0.443 165 D N -0.681 119.659 120.400 -0.101 0.000 2.178 165 D HA -0.096 4.546 4.640 0.002 0.000 0.201 165 D C 2.204 178.527 176.300 0.038 0.000 0.980 165 D CA 1.551 55.601 54.000 0.083 0.000 0.842 165 D CB -0.180 40.678 40.800 0.097 0.000 0.948 165 D HN 0.434 nan 8.370 nan 0.000 0.472 166 S N -0.785 114.918 115.700 0.006 0.000 2.388 166 S HA 0.012 4.483 4.470 0.002 0.000 0.223 166 S C 0.643 175.254 174.600 0.017 0.000 1.034 166 S CA 0.408 58.619 58.200 0.019 0.000 0.963 166 S CB 0.261 63.475 63.200 0.023 0.000 0.827 166 S HN -0.062 nan 8.310 nan 0.000 0.481 167 R N 1.452 121.954 120.500 0.004 0.000 2.502 167 R HA 0.328 4.669 4.340 0.002 0.000 0.300 167 R C 0.564 176.866 176.300 0.003 0.000 0.984 167 R CA 0.102 56.208 56.100 0.010 0.000 0.882 167 R CB 1.210 31.519 30.300 0.015 0.000 1.180 167 R HN 0.394 nan 8.270 nan 0.000 0.444 168 S N 0.814 116.523 115.700 0.016 0.000 2.562 168 S HA -0.105 4.367 4.470 0.002 0.000 0.221 168 S C 0.988 175.602 174.600 0.023 0.000 0.975 168 S CA 0.451 58.665 58.200 0.024 0.000 0.918 168 S CB -0.059 63.163 63.200 0.037 0.000 0.772 168 S HN 0.632 nan 8.310 nan 0.000 0.531 169 N N 1.526 120.237 118.700 0.018 0.000 2.336 169 N HA 0.107 4.849 4.740 0.002 0.000 0.189 169 N C 0.040 175.556 175.510 0.011 0.000 1.113 169 N CA -0.159 52.902 53.050 0.018 0.000 0.858 169 N CB -0.372 38.126 38.487 0.019 0.000 0.970 169 N HN 0.464 nan 8.380 nan 0.000 0.471 170 I N 1.890 122.467 120.570 0.013 0.000 2.281 170 I HA 0.105 4.277 4.170 0.002 0.000 0.293 170 I C 0.321 176.481 176.117 0.072 0.000 1.085 170 I CA -0.514 60.797 61.300 0.019 0.000 1.257 170 I CB 0.473 38.480 38.000 0.012 0.000 1.430 170 I HN 0.014 nan 8.210 nan 0.000 0.489 171 I N 2.194 122.726 120.570 -0.064 0.000 4.225 171 I HA 0.621 4.793 4.170 0.002 0.000 0.327 171 I C 0.473 176.099 176.117 -0.818 0.000 1.422 171 I CA -0.534 60.651 61.300 -0.191 0.000 1.150 171 I CB 0.304 38.266 38.000 -0.063 0.000 1.192 171 I HN 0.383 nan 8.210 nan 0.000 0.440 172 G N 0.433 108.579 108.800 -1.090 0.000 2.506 172 G HA2 0.659 4.621 3.960 0.002 0.000 0.292 172 G HA3 0.659 4.621 3.960 0.002 0.000 0.292 172 G C -2.151 172.351 174.900 -0.662 0.000 1.425 172 G CA -0.585 43.748 45.100 -1.278 0.000 0.788 172 G HN 0.184 nan 8.290 nan 0.000 0.490 173 I N -0.253 120.079 120.570 -0.396 0.000 2.692 173 I HA 0.563 4.735 4.170 0.002 0.000 0.293 173 I C -0.753 175.249 176.117 -0.191 0.000 1.200 173 I CA -0.967 60.247 61.300 -0.144 0.000 1.036 173 I CB 2.195 40.256 38.000 0.102 0.000 1.258 173 I HN 0.473 nan 8.210 nan 0.000 0.421 174 K N 5.473 125.721 120.400 -0.253 0.000 2.268 174 K HA 0.236 4.558 4.320 0.002 0.000 0.276 174 K C -1.129 175.363 176.600 -0.179 0.000 1.080 174 K CA -0.358 55.735 56.287 -0.324 0.000 0.910 174 K CB 0.608 32.721 32.500 -0.644 0.000 1.163 174 K HN 0.441 nan 8.250 nan 0.000 0.465 175 D N 3.479 123.799 120.400 -0.134 0.000 2.467 175 D HA 0.123 4.764 4.640 0.002 0.000 0.220 175 D C -1.079 175.089 176.300 -0.219 0.000 1.103 175 D CA -0.214 53.737 54.000 -0.081 0.000 0.886 175 D CB 0.948 41.762 40.800 0.022 0.000 1.025 175 D HN 0.350 nan 8.370 nan 0.000 0.514 176 T N 4.880 119.252 114.554 -0.302 0.000 2.910 176 T HA 0.480 4.831 4.350 0.002 0.000 0.323 176 T C 0.148 174.554 174.700 -0.490 0.000 1.091 176 T CA -0.482 61.220 62.100 -0.663 0.000 0.960 176 T CB -0.083 68.174 68.868 -1.017 0.000 1.024 176 T HN 0.404 nan 8.240 nan 0.000 0.509 177 I N 1.965 122.338 120.570 -0.328 0.000 2.785 177 I HA 0.214 4.385 4.170 0.002 0.000 0.293 177 I C -1.649 174.577 176.117 0.181 0.000 1.446 177 I CA -0.736 60.583 61.300 0.032 0.000 1.028 177 I CB 2.385 40.285 38.000 -0.166 0.000 1.349 177 I HN 0.271 nan 8.210 nan 0.000 0.438 178 D N 5.093 125.659 120.400 0.276 0.000 2.563 178 D HA 0.317 4.959 4.640 0.002 0.000 0.222 178 D C -1.113 175.234 176.300 0.078 0.000 1.145 178 D CA 0.534 54.639 54.000 0.175 0.000 1.001 178 D CB 0.369 41.265 40.800 0.161 0.000 1.049 178 D HN 0.378 nan 8.370 nan 0.000 0.515 179 S N 2.126 117.761 115.700 -0.108 0.000 2.706 179 S HA 0.183 4.654 4.470 0.002 0.000 0.270 179 S C 0.987 175.593 174.600 0.011 0.000 1.163 179 S CA -0.730 57.486 58.200 0.027 0.000 1.042 179 S CB 0.966 64.211 63.200 0.075 0.000 1.079 179 S HN 0.015 nan 8.310 nan 0.000 0.474 180 V N 4.890 124.891 119.914 0.145 0.000 2.295 180 V HA -0.145 3.976 4.120 0.002 0.000 0.246 180 V C 2.857 179.016 176.094 0.109 0.000 1.049 180 V CA 2.527 64.919 62.300 0.153 0.000 1.024 180 V CB -1.242 30.683 31.823 0.170 0.000 0.648 180 V HN 0.934 nan 8.190 nan 0.000 0.447 181 A N -0.827 122.056 122.820 0.104 0.000 1.883 181 A HA -0.321 4.000 4.320 0.002 0.000 0.217 181 A C 2.281 179.917 177.584 0.086 0.000 1.186 181 A CA 2.194 54.282 52.037 0.084 0.000 0.624 181 A CB -0.933 18.112 19.000 0.075 0.000 0.822 181 A HN 0.676 nan 8.150 nan 0.000 0.444 182 H N -0.909 118.178 119.070 0.028 0.000 2.387 182 H HA -0.071 4.487 4.556 0.003 0.000 0.299 182 H C 1.900 177.239 175.328 0.018 0.000 1.090 182 H CA 1.688 57.750 56.048 0.023 0.000 1.332 182 H CB 0.000 29.773 29.762 0.018 0.000 1.386 182 H HN 0.300 nan 8.280 nan 0.000 0.516 183 L N 1.056 122.365 121.223 0.144 0.000 2.044 183 L HA -0.087 4.255 4.340 0.002 0.000 0.205 183 L C 2.865 179.772 176.870 0.061 0.000 1.075 183 L CA 1.370 56.263 54.840 0.088 0.000 0.747 183 L CB -1.137 40.952 42.059 0.049 0.000 0.903 183 L HN 0.225 nan 8.230 nan 0.000 0.435 184 R N -0.972 119.574 120.500 0.077 0.000 2.096 184 R HA -0.196 4.145 4.340 0.002 0.000 0.240 184 R C 2.519 178.922 176.300 0.171 0.000 1.139 184 R CA 2.016 58.190 56.100 0.123 0.000 0.952 184 R CB -0.307 30.076 30.300 0.139 0.000 0.854 184 R HN 0.318 nan 8.270 nan 0.000 0.436 185 S N -0.236 115.507 115.700 0.073 0.000 2.383 185 S HA -0.154 4.318 4.470 0.002 0.000 0.227 185 S C 1.890 176.482 174.600 -0.013 0.000 1.026 185 S CA 1.258 59.471 58.200 0.021 0.000 0.981 185 S CB -0.136 63.021 63.200 -0.071 0.000 0.818 185 S HN 0.386 nan 8.310 nan 0.000 0.472 186 M N 1.395 120.966 119.600 -0.049 0.000 2.117 186 M HA 0.078 4.559 4.480 0.002 0.000 0.262 186 M C 1.644 177.943 176.300 -0.001 0.000 1.065 186 M CA 1.537 56.816 55.300 -0.036 0.000 1.114 186 M CB -0.547 32.067 32.600 0.022 0.000 1.361 186 M HN 0.420 nan 8.290 nan 0.000 0.408 187 I N -1.004 119.572 120.570 0.010 0.000 2.142 187 I HA -0.348 3.824 4.170 0.002 0.000 0.240 187 I C 2.422 178.492 176.117 -0.079 0.000 1.078 187 I CA 1.313 62.591 61.300 -0.036 0.000 1.343 187 I CB -0.841 37.105 38.000 -0.088 0.000 1.046 187 I HN 0.362 nan 8.210 nan 0.000 0.405 188 H N 0.217 119.269 119.070 -0.029 0.000 2.319 188 H HA -0.136 4.421 4.556 0.001 0.000 0.299 188 H C 2.406 177.701 175.328 -0.055 0.000 1.092 188 H CA 2.149 58.174 56.048 -0.038 0.000 1.302 188 H CB -0.389 29.352 29.762 -0.036 0.000 1.373 188 H HN 0.353 nan 8.280 nan 0.000 0.497 189 T N 0.517 115.105 114.554 0.058 0.000 2.732 189 T HA -0.052 4.299 4.350 0.002 0.000 0.261 189 T C 2.452 177.113 174.700 -0.066 0.000 1.040 189 T CA 1.303 63.394 62.100 -0.015 0.000 1.145 189 T CB -0.368 68.473 68.868 -0.046 0.000 0.866 189 T HN 0.074 nan 8.240 nan 0.000 0.427 190 V N 1.183 121.029 119.914 -0.113 0.000 2.379 190 V HA 0.010 4.132 4.120 0.002 0.000 0.243 190 V C 2.316 178.334 176.094 -0.125 0.000 1.035 190 V CA 1.242 63.404 62.300 -0.229 0.000 1.035 190 V CB -0.445 31.039 31.823 -0.566 0.000 0.673 190 V HN 0.356 nan 8.190 nan 0.000 0.457 191 K N 0.702 121.071 120.400 -0.050 0.000 2.217 191 K HA 0.003 4.324 4.320 0.002 0.000 0.202 191 K C 2.209 178.779 176.600 -0.051 0.000 1.051 191 K CA 1.067 57.356 56.287 0.003 0.000 0.952 191 K CB -0.498 32.014 32.500 0.020 0.000 0.736 191 K HN 0.528 nan 8.250 nan 0.000 0.453 192 G N 1.234 109.997 108.800 -0.062 0.000 2.440 192 G HA2 -0.285 3.677 3.960 0.002 0.000 0.218 192 G HA3 -0.285 3.677 3.960 0.002 0.000 0.218 192 G C 1.521 176.353 174.900 -0.113 0.000 1.154 192 G CA 1.071 46.132 45.100 -0.066 0.000 0.767 192 G HN 0.364 nan 8.290 nan 0.000 0.552 193 A N -1.060 121.667 122.820 -0.156 0.000 2.030 193 A HA 0.226 4.547 4.320 0.002 0.000 0.215 193 A C 0.944 178.179 177.584 -0.581 0.000 1.164 193 A CA 0.318 52.156 52.037 -0.333 0.000 0.697 193 A CB 0.045 18.845 19.000 -0.334 0.000 0.827 193 A HN 0.410 nan 8.150 nan 0.000 0.457 194 H N -1.016 118.006 119.070 -0.080 0.000 2.716 194 H HA 0.221 4.778 4.556 0.003 0.000 0.260 194 H C -2.288 173.022 175.328 -0.031 0.000 1.280 194 H CA -1.607 54.423 56.048 -0.030 0.000 1.506 194 H CB 0.982 30.750 29.762 0.009 0.000 1.514 194 H HN 0.176 nan 8.280 nan 0.000 0.502 195 P HA -0.140 nan 4.420 nan 0.000 0.218 195 P C 0.536 177.655 177.300 -0.301 0.000 1.146 195 P CA 1.536 64.482 63.100 -0.256 0.000 0.813 195 P CB 0.197 31.621 31.700 -0.460 0.000 0.778 196 H N -3.585 115.555 119.070 0.117 0.000 2.505 196 H HA 0.229 4.787 4.556 0.003 0.000 0.286 196 H C 0.129 175.523 175.328 0.110 0.000 1.072 196 H CA -0.749 55.349 56.048 0.084 0.000 1.141 196 H CB -0.656 29.131 29.762 0.041 0.000 1.550 196 H HN 0.063 nan 8.280 nan 0.000 0.547 197 F N 2.526 122.524 119.950 0.080 0.000 2.543 197 F HA 0.047 4.576 4.527 0.002 0.000 0.375 197 F C 0.812 176.624 175.800 0.021 0.000 1.075 197 F CA -0.088 57.935 58.000 0.038 0.000 1.225 197 F CB 0.713 39.729 39.000 0.026 0.000 1.099 197 F HN -0.051 nan 8.300 nan 0.000 0.561 198 T N 6.816 121.137 114.554 -0.388 0.000 2.780 198 T HA 0.422 4.773 4.350 0.002 0.000 0.294 198 T C -1.018 173.536 174.700 -0.242 0.000 0.949 198 T CA -0.613 61.350 62.100 -0.228 0.000 1.074 198 T CB 0.435 69.202 68.868 -0.167 0.000 0.910 198 T HN 0.603 nan 8.240 nan 0.000 0.501 199 V N 7.603 127.489 119.914 -0.046 0.000 2.384 199 V HA 0.726 4.847 4.120 0.002 0.000 0.287 199 V C -1.604 174.457 176.094 -0.056 0.000 1.020 199 V CA -0.836 61.452 62.300 -0.020 0.000 0.850 199 V CB 1.060 32.940 31.823 0.094 0.000 0.987 199 V HN 0.736 nan 8.190 nan 0.000 0.436 200 L N 7.774 128.939 121.223 -0.095 0.000 2.341 200 L HA 0.633 4.974 4.340 0.002 0.000 0.278 200 L C 0.340 177.142 176.870 -0.114 0.000 1.005 200 L CA -0.322 54.451 54.840 -0.111 0.000 0.818 200 L CB 1.184 43.144 42.059 -0.165 0.000 1.259 200 L HN 1.029 nan 8.230 nan 0.000 0.418 201 C N 0.079 119.331 119.300 -0.081 0.000 2.604 201 C HA 0.684 5.145 4.460 0.002 0.000 0.396 201 C C 1.471 176.374 174.990 -0.145 0.000 1.282 201 C CA -0.147 58.821 59.018 -0.083 0.000 2.292 201 C CB 0.448 28.197 27.740 0.015 0.000 2.633 201 C HN 0.985 nan 8.230 nan 0.000 0.620 202 G N 0.042 108.682 108.800 -0.266 0.000 2.939 202 G HA2 0.264 4.226 3.960 0.002 0.000 0.210 202 G HA3 0.264 4.226 3.960 0.002 0.000 0.210 202 G C -0.066 174.646 174.900 -0.314 0.000 1.160 202 G CA 0.298 45.170 45.100 -0.380 0.000 0.770 202 G HN 0.738 nan 8.290 nan 0.000 0.543 203 Y N 0.943 121.255 120.300 0.021 0.000 2.377 203 Y HA 0.315 4.866 4.550 0.002 0.000 0.339 203 Y C 0.850 176.843 175.900 0.154 0.000 1.011 203 Y CA -2.199 55.974 58.100 0.122 0.000 1.093 203 Y CB 1.566 40.158 38.460 0.220 0.000 1.201 203 Y HN -0.045 nan 8.280 nan 0.000 0.455 204 D N 0.976 121.583 120.400 0.345 0.000 2.133 204 D HA -0.200 4.441 4.640 0.002 0.000 0.195 204 D C 1.023 177.444 176.300 0.201 0.000 0.997 204 D CA 2.065 56.200 54.000 0.225 0.000 0.840 204 D CB -0.087 40.844 40.800 0.218 0.000 0.947 204 D HN 0.726 nan 8.370 nan 0.000 0.452 205 D N -0.863 119.645 120.400 0.180 0.000 2.363 205 D HA -0.107 4.534 4.640 0.002 0.000 0.226 205 D C 1.220 177.509 176.300 -0.018 0.000 1.020 205 D CA 0.591 54.635 54.000 0.072 0.000 0.892 205 D CB -0.551 40.217 40.800 -0.052 0.000 0.900 205 D HN 0.377 nan 8.370 nan 0.000 0.531 206 H N -0.604 118.587 119.070 0.202 0.000 2.755 206 H HA 0.171 4.729 4.556 0.002 0.000 0.273 206 H C 1.704 177.073 175.328 0.067 0.000 1.055 206 H CA -0.254 55.880 56.048 0.144 0.000 1.191 206 H CB 0.816 30.667 29.762 0.148 0.000 1.536 206 H HN 0.083 nan 8.280 nan 0.000 0.529 207 L N 0.657 121.973 121.223 0.154 0.000 1.990 207 L HA -0.185 4.156 4.340 0.002 0.000 0.213 207 L C 2.169 179.014 176.870 -0.042 0.000 1.072 207 L CA 1.647 56.522 54.840 0.058 0.000 0.755 207 L CB -1.051 41.056 42.059 0.079 0.000 0.889 207 L HN 0.045 nan 8.230 nan 0.000 0.432 208 F N 0.786 120.584 119.950 -0.253 0.000 2.065 208 F HA -0.291 4.238 4.527 0.003 0.000 0.298 208 F C 2.356 177.892 175.800 -0.441 0.000 1.112 208 F CA 2.187 59.909 58.000 -0.462 0.000 1.212 208 F CB -0.564 37.910 39.000 -0.876 0.000 0.975 208 F HN 0.282 nan 8.300 nan 0.000 0.476 209 N N -0.266 118.301 118.700 -0.221 0.000 2.120 209 N HA -0.153 4.589 4.740 0.002 0.000 0.188 209 N C 1.834 177.223 175.510 -0.202 0.000 1.024 209 N CA 1.986 54.925 53.050 -0.186 0.000 0.852 209 N CB -1.045 37.455 38.487 0.022 0.000 1.003 209 N HN 0.304 nan 8.380 nan 0.000 0.424 210 T N 1.977 116.453 114.554 -0.131 0.000 2.684 210 T HA -0.062 4.289 4.350 0.002 0.000 0.267 210 T C 2.112 176.667 174.700 -0.241 0.000 1.036 210 T CA 0.841 62.866 62.100 -0.125 0.000 1.148 210 T CB -0.318 68.513 68.868 -0.062 0.000 0.863 210 T HN 0.151 nan 8.240 nan 0.000 0.436 211 L N 0.048 121.020 121.223 -0.418 0.000 2.017 211 L HA -0.076 4.266 4.340 0.002 0.000 0.208 211 L C 2.427 178.866 176.870 -0.718 0.000 1.073 211 L CA 0.884 55.338 54.840 -0.643 0.000 0.745 211 L CB -0.610 40.770 42.059 -1.132 0.000 0.894 211 L HN 0.200 nan 8.230 nan 0.000 0.432 212 L N -0.757 119.941 121.223 -0.874 0.000 2.131 212 L HA -0.206 4.135 4.340 0.002 0.000 0.210 212 L C 2.180 178.909 176.870 -0.235 0.000 1.092 212 L CA 1.321 55.809 54.840 -0.587 0.000 0.759 212 L CB -0.672 41.017 42.059 -0.616 0.000 0.903 212 L HN 0.179 nan 8.230 nan 0.000 0.435 213 L N -0.526 120.575 121.223 -0.202 0.000 2.465 213 L HA 0.111 4.453 4.340 0.002 0.000 0.224 213 L C 1.697 178.502 176.870 -0.108 0.000 1.145 213 L CA 1.433 56.209 54.840 -0.108 0.000 0.834 213 L CB -1.397 40.616 42.059 -0.076 0.000 0.944 213 L HN 0.518 nan 8.230 nan 0.000 0.451 214 G N -1.750 106.995 108.800 -0.093 0.000 2.144 214 G HA2 -0.180 3.782 3.960 0.002 0.000 0.218 214 G HA3 -0.180 3.782 3.960 0.002 0.000 0.218 214 G C 0.742 175.616 174.900 -0.044 0.000 0.988 214 G CA 0.059 45.130 45.100 -0.048 0.000 0.659 214 G HN 0.645 nan 8.290 nan 0.000 0.522 215 G N -0.909 107.851 108.800 -0.067 0.000 2.508 215 G HA2 0.510 4.472 3.960 0.002 0.000 0.278 215 G HA3 0.510 4.472 3.960 0.002 0.000 0.278 215 G C 0.346 175.224 174.900 -0.038 0.000 1.389 215 G CA 0.524 45.599 45.100 -0.042 0.000 1.050 215 G HN 0.106 nan 8.290 nan 0.000 0.522 216 D N -1.011 119.368 120.400 -0.034 0.000 2.479 216 D HA 0.301 4.942 4.640 0.002 0.000 0.216 216 D C 1.123 177.407 176.300 -0.026 0.000 1.110 216 D CA 0.961 54.950 54.000 -0.017 0.000 0.841 216 D CB 1.728 42.519 40.800 -0.015 0.000 1.040 216 D HN 0.696 nan 8.370 nan 0.000 0.505 217 G N 0.762 109.532 108.800 -0.050 0.000 2.373 217 G HA2 0.438 4.400 3.960 0.002 0.000 0.250 217 G HA3 0.438 4.400 3.960 0.002 0.000 0.250 217 G C -1.760 173.110 174.900 -0.050 0.000 1.304 217 G CA -0.089 44.984 45.100 -0.045 0.000 0.948 217 G HN 0.336 nan 8.290 nan 0.000 0.474 218 A N -0.938 121.854 122.820 -0.047 0.000 2.574 218 A HA 0.775 5.097 4.320 0.002 0.000 0.297 218 A C -1.214 176.329 177.584 -0.068 0.000 1.062 218 A CA -0.445 51.561 52.037 -0.051 0.000 0.686 218 A CB 1.252 20.247 19.000 -0.008 0.000 1.285 218 A HN 1.174 nan 8.150 nan 0.000 0.403 219 I N 2.819 123.329 120.570 -0.099 0.000 2.502 219 I HA 0.367 4.538 4.170 0.002 0.000 0.276 219 I C 0.111 176.190 176.117 -0.062 0.000 1.057 219 I CA -0.101 61.146 61.300 -0.088 0.000 1.163 219 I CB 1.187 39.092 38.000 -0.158 0.000 1.288 219 I HN 0.656 nan 8.210 nan 0.000 0.479 220 S N 3.109 118.798 115.700 -0.018 0.000 2.548 220 S HA 0.653 5.125 4.470 0.002 0.000 0.286 220 S C 0.795 175.414 174.600 0.032 0.000 1.098 220 S CA -0.378 57.837 58.200 0.026 0.000 0.930 220 S CB 2.163 65.415 63.200 0.087 0.000 1.070 220 S HN 0.523 nan 8.310 nan 0.000 0.480 221 A N 2.248 125.112 122.820 0.074 0.000 1.948 221 A HA -0.111 4.211 4.320 0.002 0.000 0.220 221 A C 2.308 179.919 177.584 0.044 0.000 1.177 221 A CA 2.370 54.464 52.037 0.095 0.000 0.636 221 A CB -1.546 17.498 19.000 0.074 0.000 0.815 221 A HN 1.641 nan 8.150 nan 0.000 0.449 222 S N -0.485 115.187 115.700 -0.047 0.000 2.474 222 S HA 0.068 4.540 4.470 0.002 0.000 0.235 222 S C 1.880 176.126 174.600 -0.589 0.000 0.997 222 S CA 1.174 58.985 58.200 -0.648 0.000 0.949 222 S CB -0.921 62.071 63.200 -0.347 0.000 0.766 222 S HN 0.715 nan 8.310 nan 0.000 0.517 223 G N 2.139 110.789 108.800 -0.250 0.000 2.462 223 G HA2 -0.208 3.753 3.960 0.002 0.000 0.220 223 G HA3 -0.208 3.753 3.960 0.002 0.000 0.220 223 G C 1.544 176.350 174.900 -0.155 0.000 1.121 223 G CA 0.756 45.753 45.100 -0.171 0.000 0.758 223 G HN 0.574 nan 8.290 nan 0.000 0.559 224 N N 0.506 119.123 118.700 -0.137 0.000 2.084 224 N HA -0.079 4.663 4.740 0.002 0.000 0.190 224 N C 1.892 177.435 175.510 0.054 0.000 1.030 224 N CA 1.705 54.755 53.050 -0.001 0.000 0.849 224 N CB -0.297 38.272 38.487 0.137 0.000 1.012 224 N HN 0.608 nan 8.380 nan 0.000 0.423 225 F N -1.798 118.199 119.950 0.077 0.000 2.727 225 F HA 0.631 5.159 4.527 0.003 0.000 0.302 225 F C 0.769 176.606 175.800 0.062 0.000 1.107 225 F CA -0.511 57.532 58.000 0.072 0.000 1.277 225 F CB 0.257 39.310 39.000 0.088 0.000 1.079 225 F HN -0.136 nan 8.300 nan 0.000 0.594 226 A N 1.616 124.232 122.820 -0.339 0.000 3.176 226 A HA 0.456 4.778 4.320 0.002 0.000 0.265 226 A C -1.906 175.580 177.584 -0.162 0.000 0.936 226 A CA -0.861 51.085 52.037 -0.152 0.000 1.033 226 A CB -0.438 18.498 19.000 -0.106 0.000 1.158 226 A HN 0.053 nan 8.150 nan 0.000 0.485 227 P HA -0.237 nan 4.420 nan 0.000 0.220 227 P C 1.493 178.740 177.300 -0.087 0.000 1.148 227 P CA 1.251 64.290 63.100 -0.101 0.000 0.803 227 P CB 0.135 31.797 31.700 -0.063 0.000 0.782 228 Q N 0.452 120.210 119.800 -0.070 0.000 2.234 228 Q HA -0.083 4.258 4.340 0.002 0.000 0.206 228 Q C 1.875 177.778 176.000 -0.162 0.000 0.980 228 Q CA 1.534 57.283 55.803 -0.090 0.000 0.869 228 Q CB -1.759 26.953 28.738 -0.042 0.000 0.912 228 Q HN 0.128 nan 8.270 nan 0.000 0.436 229 V N 1.619 121.467 119.914 -0.110 0.000 2.307 229 V HA -0.204 3.918 4.120 0.002 0.000 0.245 229 V C 2.472 178.466 176.094 -0.165 0.000 1.045 229 V CA 1.947 64.183 62.300 -0.107 0.000 1.024 229 V CB -0.680 31.158 31.823 0.025 0.000 0.651 229 V HN 0.354 nan 8.190 nan 0.000 0.449 230 S N -0.224 115.417 115.700 -0.099 0.000 2.371 230 S HA -0.121 4.350 4.470 0.002 0.000 0.224 230 S C 2.048 176.595 174.600 -0.088 0.000 1.029 230 S CA 1.275 59.438 58.200 -0.061 0.000 0.978 230 S CB -0.112 63.062 63.200 -0.043 0.000 0.833 230 S HN 0.346 nan 8.310 nan 0.000 0.466 231 V N 3.153 123.000 119.914 -0.111 0.000 2.287 231 V HA -0.189 3.932 4.120 0.002 0.000 0.248 231 V C 2.072 178.076 176.094 -0.149 0.000 1.053 231 V CA 1.668 63.908 62.300 -0.099 0.000 1.027 231 V CB -0.728 31.046 31.823 -0.082 0.000 0.646 231 V HN 0.427 nan 8.190 nan 0.000 0.447 232 N N -0.293 118.216 118.700 -0.317 0.000 2.331 232 N HA -0.053 4.688 4.740 0.002 0.000 0.180 232 N C 1.688 176.943 175.510 -0.426 0.000 1.019 232 N CA 0.968 53.719 53.050 -0.498 0.000 0.881 232 N CB -0.287 37.584 38.487 -1.027 0.000 0.972 232 N HN 0.476 nan 8.380 nan 0.000 0.435 233 L N 0.183 121.217 121.223 -0.315 0.000 2.027 233 L HA -0.094 4.248 4.340 0.002 0.000 0.206 233 L C 2.085 179.061 176.870 0.176 0.000 1.074 233 L CA 0.986 55.887 54.840 0.101 0.000 0.745 233 L CB -0.242 41.917 42.059 0.167 0.000 0.898 233 L HN 0.055 nan 8.230 nan 0.000 0.433 234 L N 0.251 121.530 121.223 0.095 0.000 2.046 234 L HA -0.260 4.081 4.340 0.002 0.000 0.208 234 L C 2.595 179.570 176.870 0.175 0.000 1.077 234 L CA 1.856 56.783 54.840 0.145 0.000 0.747 234 L CB -0.698 41.405 42.059 0.073 0.000 0.896 234 L HN 0.219 nan 8.230 nan 0.000 0.432 235 K N -0.660 119.794 120.400 0.091 0.000 2.057 235 K HA -0.181 4.141 4.320 0.002 0.000 0.207 235 K C 1.967 178.636 176.600 0.115 0.000 1.049 235 K CA 1.413 57.746 56.287 0.076 0.000 0.931 235 K CB -0.233 32.283 32.500 0.028 0.000 0.714 235 K HN 0.475 nan 8.250 nan 0.000 0.440 236 A N 1.482 124.406 122.820 0.173 0.000 1.902 236 A HA -0.201 4.120 4.320 0.002 0.000 0.217 236 A C 1.990 179.709 177.584 0.225 0.000 1.181 236 A CA 1.321 53.487 52.037 0.216 0.000 0.623 236 A CB -1.072 18.122 19.000 0.324 0.000 0.818 236 A HN 0.745 nan 8.150 nan 0.000 0.443 237 W N 0.883 122.243 121.300 0.100 0.000 2.355 237 W HA -0.170 4.491 4.660 0.001 0.000 0.309 237 W C 2.103 178.638 176.519 0.027 0.000 1.206 237 W CA 1.686 59.070 57.345 0.065 0.000 1.284 237 W CB -0.284 29.204 29.460 0.046 0.000 1.145 237 W HN 0.311 nan 8.180 nan 0.000 0.502 238 R N 0.148 120.628 120.500 -0.035 0.000 2.120 238 R HA -0.144 4.198 4.340 0.002 0.000 0.234 238 R C 1.473 177.679 176.300 -0.157 0.000 1.123 238 R CA 1.700 57.706 56.100 -0.156 0.000 0.975 238 R CB -0.468 29.830 30.300 -0.003 0.000 0.866 238 R HN 0.028 nan 8.270 nan 0.000 0.446 239 D N -0.643 119.711 120.400 -0.077 0.000 2.371 239 D HA 0.020 4.661 4.640 0.002 0.000 0.221 239 D C 1.131 177.371 176.300 -0.100 0.000 0.986 239 D CA 1.061 55.024 54.000 -0.062 0.000 0.899 239 D CB 0.139 40.939 40.800 -0.001 0.000 0.902 239 D HN 0.423 nan 8.370 nan 0.000 0.530 240 G N 1.312 110.001 108.800 -0.185 0.000 2.155 240 G HA2 -0.283 3.678 3.960 0.002 0.000 0.257 240 G HA3 -0.283 3.678 3.960 0.002 0.000 0.257 240 G C 0.134 174.995 174.900 -0.065 0.000 0.983 240 G CA 0.186 45.165 45.100 -0.202 0.000 0.676 240 G HN 0.324 nan 8.290 nan 0.000 0.528 241 D N 0.719 121.126 120.400 0.012 0.000 2.563 241 D HA 0.444 5.085 4.640 0.002 0.000 0.222 241 D C 1.733 178.132 176.300 0.164 0.000 1.145 241 D CA -0.007 54.039 54.000 0.077 0.000 1.001 241 D CB 0.397 41.247 40.800 0.084 0.000 1.049 241 D HN 0.090 nan 8.370 nan 0.000 0.515 242 V N 2.513 122.534 119.914 0.179 0.000 2.427 242 V HA -0.200 3.922 4.120 0.002 0.000 0.248 242 V C 2.556 178.822 176.094 0.286 0.000 1.051 242 V CA 1.747 64.240 62.300 0.323 0.000 1.048 242 V CB -0.668 31.347 31.823 0.319 0.000 0.666 242 V HN 0.538 nan 8.190 nan 0.000 0.456 243 A N 0.271 123.191 122.820 0.165 0.000 1.908 243 A HA -0.301 4.020 4.320 0.002 0.000 0.218 243 A C 2.347 179.965 177.584 0.056 0.000 1.181 243 A CA 2.417 54.511 52.037 0.095 0.000 0.627 243 A CB -0.485 18.547 19.000 0.054 0.000 0.818 243 A HN 0.553 nan 8.150 nan 0.000 0.445 244 K N -0.423 120.024 120.400 0.078 0.000 2.025 244 K HA -0.030 4.291 4.320 0.002 0.000 0.207 244 K C 2.178 178.838 176.600 0.101 0.000 1.049 244 K CA 1.235 57.543 56.287 0.034 0.000 0.933 244 K CB -0.394 32.169 32.500 0.105 0.000 0.714 244 K HN 0.328 nan 8.250 nan 0.000 0.438 245 A N 1.165 124.164 122.820 0.297 0.000 1.892 245 A HA -0.197 4.125 4.320 0.002 0.000 0.218 245 A C 2.359 180.064 177.584 0.203 0.000 1.188 245 A CA 2.210 54.506 52.037 0.432 0.000 0.631 245 A CB -1.055 18.311 19.000 0.609 0.000 0.822 245 A HN 0.520 nan 8.150 nan 0.000 0.447 246 A N -0.816 122.014 122.820 0.016 0.000 2.015 246 A HA 0.186 4.508 4.320 0.002 0.000 0.219 246 A C 2.315 179.771 177.584 -0.213 0.000 1.163 246 A CA 1.746 53.571 52.037 -0.353 0.000 0.646 246 A CB -1.163 17.689 19.000 -0.247 0.000 0.806 246 A HN 0.727 nan 8.150 nan 0.000 0.448 247 G N -1.315 107.376 108.800 -0.181 0.000 2.402 247 G HA2 -0.181 3.781 3.960 0.002 0.000 0.216 247 G HA3 -0.181 3.781 3.960 0.002 0.000 0.216 247 G C 1.444 176.195 174.900 -0.248 0.000 1.162 247 G CA 1.090 46.036 45.100 -0.257 0.000 0.777 247 G HN 0.609 nan 8.290 nan 0.000 0.539 248 Y N -0.279 120.012 120.300 -0.014 0.000 2.242 248 Y HA -0.106 4.445 4.550 0.002 0.000 0.291 248 Y C 2.716 178.611 175.900 -0.009 0.000 1.137 248 Y CA 1.328 59.430 58.100 0.004 0.000 1.181 248 Y CB -0.324 38.165 38.460 0.048 0.000 0.989 248 Y HN 0.377 nan 8.280 nan 0.000 0.527 249 H N 0.471 119.520 119.070 -0.035 0.000 2.387 249 H HA -0.186 4.372 4.556 0.003 0.000 0.299 249 H C 2.164 177.407 175.328 -0.142 0.000 1.090 249 H CA 2.005 57.963 56.048 -0.149 0.000 1.332 249 H CB -0.238 29.211 29.762 -0.521 0.000 1.386 249 H HN 0.363 nan 8.280 nan 0.000 0.516 250 Q N -0.575 119.043 119.800 -0.305 0.000 2.135 250 Q HA -0.155 4.187 4.340 0.002 0.000 0.204 250 Q C 1.850 177.730 176.000 -0.200 0.000 0.981 250 Q CA 2.142 57.763 55.803 -0.305 0.000 0.856 250 Q CB 0.032 28.647 28.738 -0.205 0.000 0.902 250 Q HN 0.553 nan 8.270 nan 0.000 0.425 251 T N 0.764 115.257 114.554 -0.102 0.000 2.777 251 T HA -0.114 4.237 4.350 0.002 0.000 0.266 251 T C 1.531 176.205 174.700 -0.043 0.000 1.040 251 T CA 0.765 62.840 62.100 -0.041 0.000 1.141 251 T CB -0.080 68.811 68.868 0.039 0.000 0.868 251 T HN 0.141 nan 8.240 nan 0.000 0.444 252 L N 0.827 122.028 121.223 -0.036 0.000 2.141 252 L HA 0.131 4.473 4.340 0.002 0.000 0.209 252 L C 2.255 179.082 176.870 -0.071 0.000 1.094 252 L CA 1.144 55.983 54.840 -0.001 0.000 0.763 252 L CB -1.235 40.878 42.059 0.091 0.000 0.908 252 L HN 0.288 nan 8.230 nan 0.000 0.437 253 L N -1.125 119.968 121.223 -0.217 0.000 2.079 253 L HA -0.255 4.086 4.340 0.002 0.000 0.210 253 L C 2.493 179.271 176.870 -0.153 0.000 1.081 253 L CA 1.133 55.829 54.840 -0.240 0.000 0.752 253 L CB -0.284 41.555 42.059 -0.368 0.000 0.896 253 L HN 0.367 nan 8.230 nan 0.000 0.433 254 Q N -0.833 118.888 119.800 -0.131 0.000 2.297 254 Q HA 0.049 4.390 4.340 0.002 0.000 0.203 254 Q C 2.283 178.214 176.000 -0.116 0.000 0.931 254 Q CA 0.726 56.462 55.803 -0.113 0.000 0.885 254 Q CB 0.165 28.846 28.738 -0.095 0.000 0.991 254 Q HN 0.520 nan 8.270 nan 0.000 0.498 255 I N 1.613 122.131 120.570 -0.087 0.000 2.145 255 I HA -0.267 3.905 4.170 0.002 0.000 0.244 255 I C -0.757 175.168 176.117 -0.321 0.000 1.075 255 I CA 1.386 62.627 61.300 -0.098 0.000 1.332 255 I CB -1.285 36.740 38.000 0.041 0.000 1.033 255 I HN 0.107 nan 8.210 nan 0.000 0.410 256 P HA -0.175 nan 4.420 nan 0.000 0.231 256 P C 0.997 178.027 177.300 -0.449 0.000 1.158 256 P CA 0.883 63.682 63.100 -0.502 0.000 0.763 256 P CB -0.204 31.416 31.700 -0.133 0.000 0.805 257 Q N 0.018 119.632 119.800 -0.310 0.000 2.226 257 Q HA -0.173 4.168 4.340 0.002 0.000 0.204 257 Q C 1.936 177.777 176.000 -0.264 0.000 0.975 257 Q CA 1.277 56.941 55.803 -0.232 0.000 0.866 257 Q CB -1.103 27.544 28.738 -0.153 0.000 0.915 257 Q HN 0.375 nan 8.270 nan 0.000 0.440 258 M N -1.227 118.139 119.600 -0.389 0.000 2.296 258 M HA -0.058 4.423 4.480 0.002 0.000 0.265 258 M C 0.756 176.916 176.300 -0.233 0.000 1.064 258 M CA 1.242 56.353 55.300 -0.314 0.000 1.109 258 M CB -0.404 32.006 32.600 -0.316 0.000 1.396 258 M HN 0.008 nan 8.290 nan 0.000 0.430 259 Y N 1.659 121.821 120.300 -0.229 0.000 2.571 259 Y HA 0.025 4.576 4.550 0.002 0.000 0.294 259 Y C 2.142 177.835 175.900 -0.345 0.000 1.141 259 Y CA 0.642 58.439 58.100 -0.506 0.000 1.308 259 Y CB -1.190 36.605 38.460 -1.107 0.000 1.002 259 Y HN 0.483 nan 8.280 nan 0.000 0.551 260 Q N -0.238 119.504 119.800 -0.097 0.000 2.436 260 Q HA -0.036 4.306 4.340 0.002 0.000 0.209 260 Q C 1.836 177.840 176.000 0.007 0.000 0.965 260 Q CA 0.541 56.321 55.803 -0.038 0.000 0.910 260 Q CB -0.148 28.557 28.738 -0.054 0.000 0.980 260 Q HN 0.516 nan 8.270 nan 0.000 0.491 261 L N -0.090 121.143 121.223 0.016 0.000 2.201 261 L HA -0.053 4.288 4.340 0.002 0.000 0.212 261 L C 0.503 177.411 176.870 0.064 0.000 1.105 261 L CA 0.574 55.431 54.840 0.029 0.000 0.775 261 L CB 0.180 42.249 42.059 0.017 0.000 0.913 261 L HN 0.172 nan 8.230 nan 0.000 0.440 262 D N -2.083 118.390 120.400 0.121 0.000 2.599 262 D HA 0.337 4.978 4.640 0.002 0.000 0.252 262 D C -1.221 175.199 176.300 0.200 0.000 1.232 262 D CA -0.218 53.859 54.000 0.129 0.000 0.819 262 D CB 2.255 43.123 40.800 0.112 0.000 1.401 262 D HN -0.320 nan 8.370 nan 0.000 0.429 263 T N 2.047 116.686 114.554 0.141 0.000 2.881 263 T HA 0.592 4.944 4.350 0.002 0.000 0.291 263 T C -2.272 172.458 174.700 0.051 0.000 0.990 263 T CA -0.966 61.223 62.100 0.149 0.000 0.976 263 T CB 1.662 70.604 68.868 0.122 0.000 0.970 263 T HN 0.189 nan 8.240 nan 0.000 0.438 264 P HA 0.384 nan 4.420 nan 0.000 0.274 264 P C -0.101 177.216 177.300 0.028 0.000 1.256 264 P CA -0.751 62.327 63.100 -0.037 0.000 0.795 264 P CB 0.419 32.017 31.700 -0.171 0.000 1.038 265 F N -2.634 117.344 119.950 0.046 0.000 2.735 265 F HA 0.284 4.812 4.527 0.002 0.000 0.304 265 F C 0.988 176.827 175.800 0.064 0.000 1.119 265 F CA -0.627 57.416 58.000 0.072 0.000 1.280 265 F CB -1.228 37.854 39.000 0.137 0.000 0.994 265 F HN -0.147 nan 8.300 nan 0.000 0.520 266 V N 1.452 121.249 119.914 -0.195 0.000 2.469 266 V HA -0.369 3.753 4.120 0.002 0.000 0.251 266 V C 2.507 178.625 176.094 0.039 0.000 1.064 266 V CA 2.170 64.422 62.300 -0.079 0.000 1.066 266 V CB -1.085 30.683 31.823 -0.092 0.000 0.667 266 V HN 0.621 nan 8.190 nan 0.000 0.461 267 N N 1.534 120.258 118.700 0.040 0.000 2.084 267 N HA -0.158 4.584 4.740 0.002 0.000 0.190 267 N C 1.642 177.198 175.510 0.077 0.000 1.030 267 N CA 1.976 55.054 53.050 0.047 0.000 0.849 267 N CB -1.259 37.241 38.487 0.021 0.000 1.012 267 N HN 0.345 nan 8.380 nan 0.000 0.423 268 V N 1.446 121.439 119.914 0.131 0.000 2.282 268 V HA -0.220 3.901 4.120 0.002 0.000 0.249 268 V C 2.495 178.648 176.094 0.099 0.000 1.057 268 V CA 1.635 64.014 62.300 0.132 0.000 1.032 268 V CB -0.615 31.359 31.823 0.253 0.000 0.645 268 V HN 0.264 nan 8.190 nan 0.000 0.447 269 I N -0.545 120.144 120.570 0.198 0.000 2.252 269 I HA -0.232 3.939 4.170 0.002 0.000 0.245 269 I C 2.510 178.714 176.117 0.147 0.000 1.102 269 I CA 1.625 63.058 61.300 0.222 0.000 1.385 269 I CB -0.423 37.763 38.000 0.309 0.000 1.064 269 I HN 0.264 nan 8.210 nan 0.000 0.414 270 K N 0.349 120.815 120.400 0.109 0.000 2.103 270 K HA -0.117 4.204 4.320 0.002 0.000 0.204 270 K C 1.998 178.630 176.600 0.053 0.000 1.052 270 K CA 0.920 57.259 56.287 0.088 0.000 0.945 270 K CB -0.111 32.437 32.500 0.080 0.000 0.722 270 K HN 0.217 nan 8.250 nan 0.000 0.443 271 E N 0.836 121.051 120.200 0.027 0.000 2.153 271 E HA -0.144 4.207 4.350 0.002 0.000 0.194 271 E C 1.975 178.547 176.600 -0.047 0.000 0.988 271 E CA 1.043 57.442 56.400 -0.002 0.000 0.811 271 E CB -0.093 29.603 29.700 -0.007 0.000 0.746 271 E HN 0.319 nan 8.360 nan 0.000 0.466 272 A N 1.099 123.845 122.820 -0.125 0.000 1.929 272 A HA -0.077 4.244 4.320 0.002 0.000 0.216 272 A C 2.306 179.859 177.584 -0.051 0.000 1.176 272 A CA 0.631 52.505 52.037 -0.272 0.000 0.628 272 A CB -0.514 17.934 19.000 -0.921 0.000 0.816 272 A HN 0.136 nan 8.150 nan 0.000 0.444 273 I N -0.209 120.410 120.570 0.082 0.000 2.118 273 I HA -0.279 3.893 4.170 0.002 0.000 0.241 273 I C 2.379 178.553 176.117 0.095 0.000 1.070 273 I CA 1.550 62.946 61.300 0.159 0.000 1.327 273 I CB -0.456 37.637 38.000 0.155 0.000 1.034 273 I HN 0.171 nan 8.210 nan 0.000 0.405 274 V N 0.428 120.377 119.914 0.058 0.000 2.261 274 V HA -0.279 3.843 4.120 0.002 0.000 0.246 274 V C 2.392 178.507 176.094 0.035 0.000 1.047 274 V CA 1.436 63.763 62.300 0.044 0.000 1.015 274 V CB -0.621 31.221 31.823 0.032 0.000 0.642 274 V HN 0.315 nan 8.190 nan 0.000 0.446 275 L N -0.289 120.944 121.223 0.017 0.000 2.129 275 L HA -0.189 4.153 4.340 0.002 0.000 0.212 275 L C 2.161 179.051 176.870 0.032 0.000 1.087 275 L CA 1.807 56.652 54.840 0.010 0.000 0.757 275 L CB -1.387 40.659 42.059 -0.023 0.000 0.896 275 L HN 0.454 nan 8.230 nan 0.000 0.434 276 C N -0.679 118.657 119.300 0.060 0.000 2.613 276 C HA 0.475 4.936 4.460 0.002 0.000 0.273 276 C C 1.694 176.733 174.990 0.080 0.000 1.304 276 C CA 0.375 59.448 59.018 0.091 0.000 1.702 276 C CB -1.063 26.776 27.740 0.164 0.000 1.792 276 C HN 0.791 nan 8.230 nan 0.000 0.588 277 G N 0.956 109.795 108.800 0.064 0.000 2.183 277 G HA2 -0.144 3.817 3.960 0.002 0.000 0.168 277 G HA3 -0.144 3.817 3.960 0.002 0.000 0.168 277 G C -0.018 174.914 174.900 0.053 0.000 1.008 277 G CA -0.104 45.029 45.100 0.054 0.000 0.677 277 G HN 0.428 nan 8.290 nan 0.000 0.498 278 R N 1.349 121.885 120.500 0.060 0.000 2.363 278 R HA 0.555 4.896 4.340 0.002 0.000 0.297 278 R C -2.636 173.694 176.300 0.051 0.000 1.208 278 R CA -2.461 53.673 56.100 0.057 0.000 1.121 278 R CB 0.917 31.258 30.300 0.067 0.000 1.124 278 R HN 0.082 nan 8.270 nan 0.000 0.561 279 P HA 0.015 nan 4.420 nan 0.000 0.264 279 P C -0.614 176.707 177.300 0.035 0.000 1.229 279 P CA 0.082 63.204 63.100 0.036 0.000 0.780 279 P CB 0.697 32.414 31.700 0.029 0.000 0.808 280 V N 0.164 120.102 119.914 0.039 0.000 3.040 280 V HA 0.509 4.630 4.120 0.002 0.000 0.312 280 V C 0.293 176.414 176.094 0.044 0.000 1.115 280 V CA -1.327 60.995 62.300 0.036 0.000 0.998 280 V CB 1.639 33.485 31.823 0.038 0.000 1.042 280 V HN 0.401 nan 8.190 nan 0.000 0.433 281 S N 1.892 117.620 115.700 0.047 0.000 2.670 281 S HA -0.002 4.469 4.470 0.002 0.000 0.308 281 S C 1.762 176.417 174.600 0.091 0.000 1.232 281 S CA 0.589 58.836 58.200 0.078 0.000 1.126 281 S CB -0.173 63.083 63.200 0.093 0.000 0.897 281 S HN 1.952 nan 8.310 nan 0.000 0.508 282 T N 2.885 117.491 114.554 0.087 0.000 2.931 282 T HA -0.301 4.050 4.350 0.002 0.000 0.267 282 T C 0.696 175.470 174.700 0.122 0.000 1.133 282 T CA 1.671 63.827 62.100 0.095 0.000 1.115 282 T CB -0.948 67.956 68.868 0.061 0.000 0.808 282 T HN 0.857 nan 8.240 nan 0.000 0.561 283 H N 1.342 120.465 119.070 0.089 0.000 3.094 283 H HA 0.372 4.930 4.556 0.003 0.000 0.320 283 H C 0.061 175.476 175.328 0.145 0.000 1.000 283 H CA 0.591 56.697 56.048 0.096 0.000 1.413 283 H CB 0.441 30.262 29.762 0.098 0.000 1.405 283 H HN 0.380 nan 8.280 nan 0.000 0.586 284 V N 3.708 123.327 119.914 -0.492 0.000 2.864 284 V HA 0.436 4.557 4.120 0.002 0.000 0.314 284 V C -0.172 175.588 176.094 -0.558 0.000 1.073 284 V CA -1.287 60.827 62.300 -0.311 0.000 0.956 284 V CB 1.883 33.611 31.823 -0.157 0.000 1.023 284 V HN 0.629 nan 8.190 nan 0.000 0.435 285 L N 2.963 123.964 121.223 -0.369 0.000 2.395 285 L HA 0.467 4.808 4.340 0.002 0.000 0.269 285 L C -2.168 174.566 176.870 -0.226 0.000 1.133 285 L CA -1.604 53.038 54.840 -0.330 0.000 0.812 285 L CB 0.834 42.661 42.059 -0.386 0.000 1.125 285 L HN 0.438 nan 8.230 nan 0.000 0.452 286 P HA 0.030 nan 4.420 nan 0.000 0.266 286 P C -2.020 175.201 177.300 -0.131 0.000 1.195 286 P CA -0.782 62.241 63.100 -0.127 0.000 0.768 286 P CB -0.007 31.637 31.700 -0.093 0.000 0.838 287 P HA 0.108 nan 4.420 nan 0.000 0.255 287 P C 0.183 177.424 177.300 -0.097 0.000 1.248 287 P CA 0.204 63.245 63.100 -0.098 0.000 0.807 287 P CB 0.145 31.793 31.700 -0.088 0.000 1.150 288 A N 1.012 123.761 122.820 -0.118 0.000 2.429 288 A HA 0.454 4.775 4.320 0.002 0.000 0.242 288 A C 0.618 178.136 177.584 -0.109 0.000 1.088 288 A CA 0.374 52.346 52.037 -0.108 0.000 0.784 288 A CB -0.105 18.821 19.000 -0.123 0.000 1.038 288 A HN 0.364 nan 8.150 nan 0.000 0.501 289 S N -0.332 115.317 115.700 -0.085 0.000 2.607 289 S HA 0.751 5.222 4.470 0.002 0.000 0.273 289 S C -3.279 171.284 174.600 -0.061 0.000 1.148 289 S CA -1.480 56.672 58.200 -0.080 0.000 0.833 289 S CB 1.223 64.394 63.200 -0.050 0.000 1.130 289 S HN 0.521 nan 8.310 nan 0.000 0.470 290 P HA 0.100 nan 4.420 nan 0.000 0.263 290 P C -0.560 176.736 177.300 -0.006 0.000 1.175 290 P CA -0.176 62.910 63.100 -0.023 0.000 0.761 290 P CB 0.049 31.746 31.700 -0.006 0.000 0.794 291 L N 4.184 125.410 121.223 0.005 0.000 2.410 291 L HA 0.115 4.456 4.340 0.002 0.000 0.273 291 L C 0.704 177.579 176.870 0.008 0.000 1.152 291 L CA 0.087 54.934 54.840 0.012 0.000 0.855 291 L CB -0.244 41.827 42.059 0.019 0.000 1.129 291 L HN 0.376 nan 8.230 nan 0.000 0.463 292 D N 2.915 123.319 120.400 0.006 0.000 2.384 292 D HA 0.003 4.644 4.640 0.002 0.000 0.244 292 D C 0.674 176.976 176.300 0.003 0.000 1.251 292 D CA -0.189 53.813 54.000 0.004 0.000 0.961 292 D CB 0.494 41.295 40.800 0.002 0.000 1.116 292 D HN 0.461 nan 8.370 nan 0.000 0.484 293 E N -0.141 120.060 120.200 0.002 0.000 2.051 293 E HA -0.069 4.282 4.350 0.002 0.000 0.192 293 E C -0.567 176.032 176.600 -0.003 0.000 0.991 293 E CA 1.204 57.604 56.400 0.000 0.000 0.799 293 E CB -1.768 27.933 29.700 0.001 0.000 0.748 293 E HN 0.489 nan 8.360 nan 0.000 0.449 294 P HA -0.109 nan 4.420 nan 0.000 0.216 294 P C 1.275 178.570 177.300 -0.008 0.000 1.150 294 P CA 1.465 64.561 63.100 -0.006 0.000 0.843 294 P CB -0.055 31.642 31.700 -0.005 0.000 0.787 295 R N -0.444 120.053 120.500 -0.006 0.000 2.115 295 R HA -0.002 4.340 4.340 0.002 0.000 0.226 295 R C 2.216 178.508 176.300 -0.013 0.000 1.100 295 R CA 1.042 57.138 56.100 -0.007 0.000 0.980 295 R CB -0.289 30.012 30.300 0.002 0.000 0.875 295 R HN 0.196 nan 8.270 nan 0.000 0.445 296 K N 0.322 120.716 120.400 -0.010 0.000 2.057 296 K HA -0.099 4.223 4.320 0.002 0.000 0.207 296 K C 2.094 178.681 176.600 -0.021 0.000 1.049 296 K CA 1.459 57.737 56.287 -0.015 0.000 0.931 296 K CB -0.113 32.383 32.500 -0.007 0.000 0.714 296 K HN 0.136 nan 8.250 nan 0.000 0.440 297 A N 1.105 123.916 122.820 -0.016 0.000 1.930 297 A HA -0.217 4.105 4.320 0.002 0.000 0.217 297 A C 2.073 179.643 177.584 -0.023 0.000 1.175 297 A CA 1.273 53.299 52.037 -0.017 0.000 0.627 297 A CB -0.387 18.605 19.000 -0.012 0.000 0.815 297 A HN 0.299 nan 8.150 nan 0.000 0.443 298 Q N -1.139 118.646 119.800 -0.026 0.000 2.050 298 Q HA -0.161 4.180 4.340 0.002 0.000 0.202 298 Q C 2.067 178.039 176.000 -0.046 0.000 0.980 298 Q CA 1.533 57.316 55.803 -0.033 0.000 0.840 298 Q CB -0.243 28.476 28.738 -0.031 0.000 0.898 298 Q HN 0.592 nan 8.270 nan 0.000 0.424 299 L N 1.358 122.550 121.223 -0.052 0.000 2.012 299 L HA -0.235 4.107 4.340 0.002 0.000 0.210 299 L C 2.210 179.036 176.870 -0.073 0.000 1.073 299 L CA 1.999 56.793 54.840 -0.077 0.000 0.748 299 L CB -0.532 41.478 42.059 -0.080 0.000 0.891 299 L HN 0.069 nan 8.230 nan 0.000 0.431 300 K N -1.149 119.220 120.400 -0.051 0.000 2.032 300 K HA -0.231 4.091 4.320 0.002 0.000 0.209 300 K C 2.111 178.691 176.600 -0.033 0.000 1.048 300 K CA 2.152 58.415 56.287 -0.039 0.000 0.927 300 K CB -0.401 32.084 32.500 -0.025 0.000 0.712 300 K HN 0.658 nan 8.250 nan 0.000 0.441 301 T N -0.085 114.450 114.554 -0.032 0.000 2.788 301 T HA -0.136 4.216 4.350 0.002 0.000 0.268 301 T C 2.032 176.712 174.700 -0.033 0.000 1.044 301 T CA 1.025 63.108 62.100 -0.028 0.000 1.139 301 T CB -0.297 68.556 68.868 -0.025 0.000 0.867 301 T HN 0.224 nan 8.240 nan 0.000 0.454 302 L N 0.123 121.319 121.223 -0.047 0.000 1.989 302 L HA -0.033 4.309 4.340 0.002 0.000 0.211 302 L C 2.838 179.685 176.870 -0.039 0.000 1.071 302 L CA 1.695 56.502 54.840 -0.054 0.000 0.749 302 L CB -0.462 41.547 42.059 -0.083 0.000 0.890 302 L HN 0.347 nan 8.230 nan 0.000 0.431 303 L N -1.024 120.174 121.223 -0.041 0.000 2.131 303 L HA -0.257 4.085 4.340 0.002 0.000 0.210 303 L C 2.614 179.489 176.870 0.007 0.000 1.092 303 L CA 1.189 56.022 54.840 -0.011 0.000 0.759 303 L CB -0.411 41.634 42.059 -0.025 0.000 0.903 303 L HN 0.367 nan 8.230 nan 0.000 0.435 304 Q N -0.767 119.030 119.800 -0.004 0.000 1.990 304 Q HA -0.236 4.105 4.340 0.002 0.000 0.200 304 Q C 1.870 177.869 176.000 -0.001 0.000 0.980 304 Q CA 1.198 57.001 55.803 0.000 0.000 0.832 304 Q CB -0.144 28.592 28.738 -0.004 0.000 0.897 304 Q HN 0.368 nan 8.270 nan 0.000 0.427 305 Q N -0.179 119.615 119.800 -0.009 0.000 2.564 305 Q HA -0.301 4.041 4.340 0.002 0.000 0.234 305 Q C 1.563 177.557 176.000 -0.010 0.000 1.112 305 Q CA 2.247 58.041 55.803 -0.014 0.000 1.012 305 Q CB -0.717 28.006 28.738 -0.025 0.000 0.979 305 Q HN 0.412 nan 8.270 nan 0.000 0.557 306 L N 1.252 122.475 121.223 -0.001 0.000 2.612 306 L HA 0.054 4.396 4.340 0.002 0.000 0.230 306 L C 0.261 177.148 176.870 0.028 0.000 1.140 306 L CA 0.320 55.166 54.840 0.010 0.000 0.896 306 L CB -0.125 41.945 42.059 0.019 0.000 1.065 306 L HN 0.337 nan 8.230 nan 0.000 0.447 307 K N -1.356 119.059 120.400 0.024 0.000 3.071 307 K HA -0.228 4.094 4.320 0.002 0.000 0.262 307 K C 0.463 177.095 176.600 0.054 0.000 0.977 307 K CA 0.385 56.692 56.287 0.033 0.000 0.721 307 K CB -1.774 30.742 32.500 0.027 0.000 1.293 307 K HN 0.200 nan 8.250 nan 0.000 0.475 308 L N -0.546 120.716 121.223 0.065 0.000 2.477 308 L HA 0.113 4.455 4.340 0.002 0.000 0.220 308 L C 1.292 178.214 176.870 0.087 0.000 1.106 308 L CA 0.994 55.892 54.840 0.097 0.000 0.851 308 L CB -0.051 42.097 42.059 0.148 0.000 0.994 308 L HN 0.796 nan 8.230 nan 0.000 0.462 309 C N 0.000 119.335 119.300 0.058 0.000 2.653 309 C HA 0.000 4.461 4.460 0.002 0.000 0.325 309 C CA 0.000 59.046 59.018 0.046 0.000 1.963 309 C CB 0.000 27.765 27.740 0.041 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568