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_B 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 0.000 177.472 177.584 -0.186 0.000 1.274 12 A CA 0.000 51.951 52.037 -0.144 0.000 0.836 12 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 13 L N 1.713 122.806 121.223 -0.217 0.000 2.357 13 L HA 0.777 5.117 4.340 0.000 0.000 0.273 13 L C 0.153 176.842 176.870 -0.302 0.000 1.080 13 L CA 0.080 54.662 54.840 -0.430 0.000 0.803 13 L CB -0.086 41.640 42.059 -0.555 0.000 1.174 13 L HN 0.803 nan 8.230 nan 0.000 0.443 14 F N -0.472 119.411 119.950 -0.112 0.000 3.039 14 F HA -0.214 4.313 4.527 0.000 0.000 0.287 14 F C 0.738 176.465 175.800 -0.123 0.000 0.956 14 F CA 0.660 58.585 58.000 -0.125 0.000 0.971 14 F CB -2.643 36.256 39.000 -0.167 0.000 0.943 14 F HN 0.610 nan 8.300 nan 0.000 0.766 15 T N -1.598 112.953 114.554 -0.006 0.000 2.902 15 T HA 0.811 5.161 4.350 0.000 0.000 0.280 15 T C 0.936 175.636 174.700 -0.001 0.000 0.992 15 T CA 0.137 62.231 62.100 -0.011 0.000 1.015 15 T CB 2.119 70.973 68.868 -0.024 0.000 1.044 15 T HN 1.815 nan 8.240 nan 0.000 0.520 16 G N 0.971 109.772 108.800 0.000 0.000 2.484 16 G HA2 -0.057 3.903 3.960 0.000 0.000 0.225 16 G HA3 -0.057 3.903 3.960 0.000 0.000 0.225 16 G C -0.873 174.021 174.900 -0.009 0.000 1.250 16 G CA -0.311 44.791 45.100 0.004 0.000 0.926 16 G HN 0.926 nan 8.290 nan 0.000 0.581 17 I N 1.503 122.066 120.570 -0.011 0.000 2.307 17 I HA 0.492 4.662 4.170 0.000 0.000 0.289 17 I C 0.387 176.489 176.117 -0.026 0.000 1.021 17 I CA -0.759 60.527 61.300 -0.023 0.000 1.224 17 I CB 0.409 38.391 38.000 -0.030 0.000 1.376 17 I HN 0.434 nan 8.210 nan 0.000 0.470 18 I N 8.400 128.948 120.570 -0.036 0.000 2.555 18 I HA 0.274 4.444 4.170 0.000 0.000 0.275 18 I C -2.386 173.704 176.117 -0.045 0.000 1.082 18 I CA -1.669 59.607 61.300 -0.041 0.000 1.167 18 I CB 1.488 39.460 38.000 -0.048 0.000 1.312 18 I HN 0.195 nan 8.210 nan 0.000 0.493 19 P HA 0.089 nan 4.420 nan 0.000 0.268 19 P C -2.426 174.827 177.300 -0.079 0.000 1.205 19 P CA -1.115 61.943 63.100 -0.071 0.000 0.771 19 P CB 0.027 31.672 31.700 -0.093 0.000 0.858 20 P HA 0.036 nan 4.420 nan 0.000 0.266 20 P C -0.508 176.670 177.300 -0.202 0.000 1.586 20 P CA 0.007 63.017 63.100 -0.150 0.000 1.088 20 P CB -0.040 31.620 31.700 -0.065 0.000 1.584 21 V N 3.078 122.806 119.914 -0.311 0.000 2.599 21 V HA -0.028 4.092 4.120 0.000 0.000 0.300 21 V C 1.116 177.154 176.094 -0.094 0.000 1.034 21 V CA 0.307 62.476 62.300 -0.218 0.000 1.115 21 V CB -0.350 31.238 31.823 -0.392 0.000 0.934 21 V HN 0.449 nan 8.190 nan 0.000 0.485 22 S N 3.678 119.367 115.700 -0.018 0.000 2.549 22 S HA 0.100 4.570 4.470 0.000 0.000 0.286 22 S C 0.540 175.134 174.600 -0.010 0.000 1.314 22 S CA -0.308 57.894 58.200 0.004 0.000 1.062 22 S CB 0.197 63.419 63.200 0.036 0.000 0.865 22 S HN 0.866 nan 8.310 nan 0.000 0.498 23 T N 4.713 119.223 114.554 -0.073 0.000 2.761 23 T HA 0.266 4.616 4.350 0.000 0.000 0.296 23 T C 0.280 174.671 174.700 -0.515 0.000 0.934 23 T CA -0.519 61.413 62.100 -0.279 0.000 1.091 23 T CB 0.002 68.640 68.868 -0.383 0.000 0.896 23 T HN 0.306 nan 8.240 nan 0.000 0.515 24 I N 4.288 124.609 120.570 -0.416 0.000 2.371 24 I HA 0.351 4.521 4.170 0.000 0.000 0.290 24 I C -0.181 175.628 176.117 -0.515 0.000 1.028 24 I CA -0.742 60.367 61.300 -0.319 0.000 1.345 24 I CB -0.218 37.709 38.000 -0.121 0.000 1.407 24 I HN 0.496 nan 8.210 nan 0.000 0.501 25 F N 3.180 123.161 119.950 0.051 0.000 2.522 25 F HA 0.443 4.971 4.527 0.000 0.000 0.324 25 F C 1.132 176.927 175.800 -0.008 0.000 1.077 25 F CA -0.793 57.224 58.000 0.029 0.000 0.944 25 F CB 1.446 40.525 39.000 0.132 0.000 1.175 25 F HN 0.496 nan 8.300 nan 0.000 0.468 26 T N -1.131 113.484 114.554 0.103 0.000 2.726 26 T HA 0.409 4.759 4.350 0.000 0.000 0.294 26 T C 1.262 175.845 174.700 -0.195 0.000 1.013 26 T CA -0.152 61.935 62.100 -0.022 0.000 0.996 26 T CB 1.041 69.876 68.868 -0.054 0.000 1.016 26 T HN 0.725 nan 8.240 nan 0.000 0.529 27 A N 0.489 123.208 122.820 -0.168 0.000 2.076 27 A HA -0.059 4.261 4.320 0.000 0.000 0.220 27 A C 1.797 179.143 177.584 -0.398 0.000 1.160 27 A CA 1.498 53.385 52.037 -0.249 0.000 0.653 27 A CB -0.875 18.087 19.000 -0.064 0.000 0.801 27 A HN 0.876 nan 8.150 nan 0.000 0.455 28 D N -0.862 119.367 120.400 -0.286 0.000 2.363 28 D HA 0.205 4.845 4.640 0.000 0.000 0.226 28 D C 1.326 177.457 176.300 -0.283 0.000 1.020 28 D CA 1.030 54.895 54.000 -0.226 0.000 0.892 28 D CB -0.301 40.424 40.800 -0.124 0.000 0.900 28 D HN 0.614 nan 8.370 nan 0.000 0.531 29 G N 0.957 109.458 108.800 -0.498 0.000 2.176 29 G HA2 -0.253 3.707 3.960 0.000 0.000 0.252 29 G HA3 -0.253 3.707 3.960 0.000 0.000 0.252 29 G C 0.080 174.904 174.900 -0.125 0.000 1.024 29 G CA -0.143 44.745 45.100 -0.354 0.000 0.755 29 G HN 0.160 nan 8.290 nan 0.000 0.507 30 Q N -0.859 118.941 119.800 0.001 0.000 2.235 30 Q HA 0.563 4.903 4.340 0.000 0.000 0.256 30 Q C 0.498 176.639 176.000 0.234 0.000 0.951 30 Q CA -1.272 54.587 55.803 0.094 0.000 0.890 30 Q CB 1.759 30.497 28.738 -0.001 0.000 1.279 30 Q HN 0.514 nan 8.270 nan 0.000 0.444 31 L N 2.866 124.200 121.223 0.185 0.000 2.660 31 L HA -0.074 4.266 4.340 0.000 0.000 0.272 31 L C -0.071 176.711 176.870 -0.145 0.000 1.194 31 L CA 0.670 55.495 54.840 -0.024 0.000 0.945 31 L CB -0.092 41.886 42.059 -0.136 0.000 1.212 31 L HN 0.401 nan 8.230 nan 0.000 0.490 32 D N 4.675 124.970 120.400 -0.175 0.000 2.402 32 D HA 0.054 4.694 4.640 0.000 0.000 0.235 32 D C 0.836 176.968 176.300 -0.280 0.000 1.226 32 D CA 0.018 53.916 54.000 -0.171 0.000 0.918 32 D CB 0.721 41.463 40.800 -0.098 0.000 1.043 32 D HN 0.641 nan 8.370 nan 0.000 0.506 33 K N 3.257 123.422 120.400 -0.392 0.000 2.001 33 K HA -0.081 4.240 4.320 0.000 0.000 0.208 33 K C -0.885 175.596 176.600 -0.199 0.000 1.048 33 K CA 1.131 57.043 56.287 -0.625 0.000 0.932 33 K CB -0.505 31.543 32.500 -0.753 0.000 0.715 33 K HN 0.335 nan 8.250 nan 0.000 0.437 34 P HA -0.168 nan 4.420 nan 0.000 0.215 34 P C 1.280 178.567 177.300 -0.021 0.000 1.153 34 P CA 1.714 64.796 63.100 -0.030 0.000 0.853 34 P CB -0.199 31.487 31.700 -0.023 0.000 0.788 35 G N -1.173 107.605 108.800 -0.036 0.000 2.421 35 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 35 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 35 G C 1.472 176.371 174.900 -0.001 0.000 1.171 35 G CA 1.460 46.551 45.100 -0.015 0.000 0.775 35 G HN 0.181 nan 8.290 nan 0.000 0.543 36 T N 1.747 116.292 114.554 -0.014 0.000 2.777 36 T HA 0.039 4.389 4.350 0.000 0.000 0.266 36 T C 2.828 177.593 174.700 0.108 0.000 1.040 36 T CA 1.469 63.606 62.100 0.062 0.000 1.141 36 T CB -0.410 68.504 68.868 0.077 0.000 0.868 36 T HN 0.366 nan 8.240 nan 0.000 0.444 37 A N 1.645 124.498 122.820 0.055 0.000 1.883 37 A HA 0.039 4.359 4.320 0.000 0.000 0.217 37 A C 2.655 180.209 177.584 -0.050 0.000 1.186 37 A CA 2.048 53.919 52.037 -0.276 0.000 0.624 37 A CB -1.191 17.485 19.000 -0.541 0.000 0.822 37 A HN 0.522 nan 8.150 nan 0.000 0.444 38 A N -0.711 122.118 122.820 0.015 0.000 1.902 38 A HA -0.006 4.314 4.320 0.000 0.000 0.217 38 A C 2.141 179.773 177.584 0.079 0.000 1.181 38 A CA 1.723 53.796 52.037 0.060 0.000 0.623 38 A CB -0.634 18.393 19.000 0.046 0.000 0.818 38 A HN 0.716 nan 8.150 nan 0.000 0.443 39 L N 0.154 121.424 121.223 0.078 0.000 2.012 39 L HA -0.151 4.189 4.340 0.000 0.000 0.210 39 L C 2.248 179.187 176.870 0.114 0.000 1.073 39 L CA 1.901 56.795 54.840 0.090 0.000 0.748 39 L CB -0.536 41.575 42.059 0.087 0.000 0.891 39 L HN 0.443 nan 8.230 nan 0.000 0.431 40 I N -0.183 120.485 120.570 0.163 0.000 2.151 40 I HA -0.345 3.825 4.170 0.000 0.000 0.243 40 I C 2.077 178.296 176.117 0.170 0.000 1.080 40 I CA 1.673 63.103 61.300 0.216 0.000 1.339 40 I CB -0.595 37.605 38.000 0.334 0.000 1.039 40 I HN 0.329 nan 8.210 nan 0.000 0.409 41 D N 0.572 121.078 120.400 0.177 0.000 2.144 41 D HA -0.161 4.479 4.640 0.000 0.000 0.200 41 D C 1.798 178.150 176.300 0.087 0.000 0.978 41 D CA 1.145 55.228 54.000 0.138 0.000 0.833 41 D CB -0.402 40.497 40.800 0.164 0.000 0.961 41 D HN 0.297 nan 8.370 nan 0.000 0.470 42 D N 0.117 120.567 120.400 0.082 0.000 2.123 42 D HA -0.121 4.519 4.640 0.000 0.000 0.196 42 D C 2.117 178.445 176.300 0.047 0.000 0.992 42 D CA 0.401 54.437 54.000 0.061 0.000 0.833 42 D CB -0.168 40.670 40.800 0.062 0.000 0.954 42 D HN 0.093 nan 8.370 nan 0.000 0.455 43 L N 0.669 121.922 121.223 0.049 0.000 2.017 43 L HA -0.077 4.263 4.340 0.000 0.000 0.208 43 L C 2.450 179.334 176.870 0.023 0.000 1.073 43 L CA 1.089 55.945 54.840 0.027 0.000 0.745 43 L CB -0.902 41.169 42.059 0.019 0.000 0.894 43 L HN 0.092 nan 8.230 nan 0.000 0.432 44 I N -0.699 119.894 120.570 0.039 0.000 2.208 44 I HA -0.354 3.816 4.170 0.000 0.000 0.245 44 I C 2.548 178.676 176.117 0.019 0.000 1.097 44 I CA 1.358 62.676 61.300 0.030 0.000 1.363 44 I CB -0.300 37.722 38.000 0.037 0.000 1.051 44 I HN 0.277 nan 8.210 nan 0.000 0.413 45 K N 1.224 121.638 120.400 0.024 0.000 2.097 45 K HA -0.123 4.197 4.320 0.000 0.000 0.205 45 K C 2.053 178.660 176.600 0.011 0.000 1.050 45 K CA 1.282 57.580 56.287 0.018 0.000 0.938 45 K CB -0.086 32.430 32.500 0.026 0.000 0.718 45 K HN 0.294 nan 8.250 nan 0.000 0.442 46 A N 0.172 122.998 122.820 0.010 0.000 2.216 46 A HA 0.076 4.396 4.320 0.000 0.000 0.214 46 A C 1.307 178.883 177.584 -0.012 0.000 1.160 46 A CA 1.148 53.184 52.037 -0.002 0.000 0.725 46 A CB -0.609 18.388 19.000 -0.005 0.000 0.784 46 A HN 0.578 nan 8.150 nan 0.000 0.472 47 G N -1.095 107.700 108.800 -0.007 0.000 2.130 47 G HA2 -0.093 3.867 3.960 0.000 0.000 0.216 47 G HA3 -0.093 3.867 3.960 0.000 0.000 0.216 47 G C 0.362 175.254 174.900 -0.014 0.000 0.999 47 G CA 0.414 45.508 45.100 -0.011 0.000 0.686 47 G HN 1.738 nan 8.290 nan 0.000 0.515 48 V N -2.385 117.521 119.914 -0.013 0.000 3.139 48 V HA 0.430 4.550 4.120 0.000 0.000 0.307 48 V C 1.030 177.122 176.094 -0.005 0.000 1.095 48 V CA 0.772 63.062 62.300 -0.016 0.000 1.160 48 V CB 1.065 32.875 31.823 -0.022 0.000 1.003 48 V HN 0.146 nan 8.190 nan 0.000 0.489 49 D N 1.988 122.387 120.400 -0.002 0.000 2.349 49 D HA 0.366 5.006 4.640 0.000 0.000 0.214 49 D C 0.673 176.992 176.300 0.031 0.000 1.063 49 D CA 1.322 55.326 54.000 0.007 0.000 0.847 49 D CB 1.079 41.882 40.800 0.004 0.000 0.933 49 D HN 1.029 nan 8.370 nan 0.000 0.513 50 G N 0.056 108.874 108.800 0.030 0.000 2.320 50 G HA2 0.456 4.416 3.960 0.000 0.000 0.296 50 G HA3 0.456 4.416 3.960 0.000 0.000 0.296 50 G C -2.109 172.791 174.900 -0.001 0.000 1.306 50 G CA -0.822 44.311 45.100 0.056 0.000 0.836 50 G HN 0.038 nan 8.290 nan 0.000 0.517 51 L N 0.003 121.215 121.223 -0.019 0.000 2.464 51 L HA 0.602 4.943 4.340 0.000 0.000 0.266 51 L C -1.537 175.200 176.870 -0.221 0.000 0.965 51 L CA -0.718 54.002 54.840 -0.198 0.000 0.833 51 L CB 2.540 44.449 42.059 -0.250 0.000 1.296 51 L HN 0.537 nan 8.230 nan 0.000 0.405 52 F N 4.208 123.850 119.950 -0.514 0.000 2.382 52 F HA 0.614 5.141 4.527 0.000 0.000 0.361 52 F C -1.187 174.339 175.800 -0.456 0.000 1.109 52 F CA -1.385 56.386 58.000 -0.380 0.000 1.031 52 F CB 0.624 39.453 39.000 -0.286 0.000 1.234 52 F HN 0.088 nan 8.300 nan 0.000 0.445 53 F N 5.777 125.675 119.950 -0.087 0.000 2.397 53 F HA 0.523 5.050 4.527 0.000 0.000 0.331 53 F C 0.594 176.200 175.800 -0.323 0.000 1.090 53 F CA -0.827 57.058 58.000 -0.192 0.000 1.065 53 F CB 1.097 40.085 39.000 -0.020 0.000 1.184 53 F HN 0.422 nan 8.300 nan 0.000 0.499 54 L N 1.215 122.393 121.223 -0.075 0.000 3.865 54 L HA -0.210 4.130 4.340 0.000 0.000 0.408 54 L C 0.766 177.512 176.870 -0.208 0.000 1.209 54 L CA 0.395 55.228 54.840 -0.012 0.000 0.940 54 L CB -2.077 40.065 42.059 0.139 0.000 1.971 54 L HN 0.910 nan 8.230 nan 0.000 0.899 55 G N -1.031 107.364 108.800 -0.674 0.000 2.553 55 G HA2 0.374 4.334 3.960 0.000 0.000 0.278 55 G HA3 0.374 4.334 3.960 0.000 0.000 0.278 55 G C 0.996 176.052 174.900 0.258 0.000 1.349 55 G CA 0.299 45.174 45.100 -0.376 0.000 1.037 55 G HN 0.151 nan 8.290 nan 0.000 0.508 56 S N -0.222 115.763 115.700 0.476 0.000 2.359 56 S HA -0.156 4.315 4.470 0.000 0.000 0.223 56 S C 2.500 177.189 174.600 0.149 0.000 1.039 56 S CA 1.709 60.170 58.200 0.436 0.000 1.042 56 S CB -0.681 62.819 63.200 0.501 0.000 0.915 56 S HN 0.826 nan 8.310 nan 0.000 0.439 57 G N 0.572 109.411 108.800 0.065 0.000 2.471 57 G HA2 0.047 4.007 3.960 0.000 0.000 0.219 57 G HA3 0.047 4.007 3.960 0.000 0.000 0.219 57 G C 1.210 176.104 174.900 -0.009 0.000 1.125 57 G CA 0.741 45.824 45.100 -0.028 0.000 0.775 57 G HN 0.575 nan 8.290 nan 0.000 0.548 58 G N -0.467 108.330 108.800 -0.005 0.000 2.813 58 G HA2 0.247 4.207 3.960 0.000 0.000 0.209 58 G HA3 0.247 4.207 3.960 0.000 0.000 0.209 58 G C 0.522 175.501 174.900 0.132 0.000 1.150 58 G CA 0.490 45.606 45.100 0.027 0.000 0.785 58 G HN 0.485 nan 8.290 nan 0.000 0.535 59 E N -1.734 118.542 120.200 0.126 0.000 3.057 59 E HA -0.293 4.057 4.350 0.000 0.000 0.296 59 E C 1.106 177.744 176.600 0.063 0.000 0.943 59 E CA 0.380 56.827 56.400 0.079 0.000 0.965 59 E CB -2.073 27.731 29.700 0.172 0.000 1.485 59 E HN 0.692 nan 8.360 nan 0.000 0.417 60 F N 0.242 120.224 119.950 0.054 0.000 2.120 60 F HA -0.219 4.308 4.527 0.000 0.000 0.300 60 F C 2.274 178.113 175.800 0.065 0.000 1.095 60 F CA 1.454 59.499 58.000 0.075 0.000 1.249 60 F CB -0.828 38.230 39.000 0.096 0.000 0.995 60 F HN 0.064 nan 8.300 nan 0.000 0.480 61 S N -0.801 114.268 115.700 -1.052 0.000 2.507 61 S HA -0.103 4.368 4.470 0.000 0.000 0.235 61 S C 1.380 175.793 174.600 -0.311 0.000 0.988 61 S CA 0.828 58.572 58.200 -0.761 0.000 0.944 61 S CB -0.458 62.139 63.200 -1.005 0.000 0.762 61 S HN 0.589 nan 8.310 nan 0.000 0.526 62 Q N 0.255 119.920 119.800 -0.226 0.000 2.247 62 Q HA 0.506 4.846 4.340 0.000 0.000 0.211 62 Q C -0.275 175.667 176.000 -0.097 0.000 0.861 62 Q CA 0.090 55.804 55.803 -0.149 0.000 0.949 62 Q CB 0.401 29.045 28.738 -0.156 0.000 1.115 62 Q HN 0.516 nan 8.270 nan 0.000 0.507 63 L N -0.331 120.870 121.223 -0.037 0.000 2.334 63 L HA 0.653 4.993 4.340 0.000 0.000 0.272 63 L C 0.669 177.553 176.870 0.024 0.000 1.020 63 L CA -1.151 53.697 54.840 0.013 0.000 0.812 63 L CB 1.519 43.640 42.059 0.104 0.000 1.264 63 L HN 0.067 nan 8.230 nan 0.000 0.439 64 G N -0.024 108.786 108.800 0.016 0.000 2.528 64 G HA2 0.421 4.381 3.960 0.000 0.000 0.289 64 G HA3 0.421 4.381 3.960 0.000 0.000 0.289 64 G C 0.833 175.754 174.900 0.035 0.000 1.192 64 G CA 0.132 45.243 45.100 0.019 0.000 0.921 64 G HN 0.832 nan 8.290 nan 0.000 0.512 65 A N -0.132 122.705 122.820 0.029 0.000 1.917 65 A HA -0.091 4.230 4.320 0.000 0.000 0.219 65 A C 2.134 179.709 177.584 -0.014 0.000 1.182 65 A CA 2.019 54.068 52.037 0.021 0.000 0.633 65 A CB -0.311 18.698 19.000 0.015 0.000 0.819 65 A HN 0.568 nan 8.150 nan 0.000 0.448 66 E N -0.160 120.031 120.200 -0.016 0.000 2.112 66 E HA -0.120 4.230 4.350 0.000 0.000 0.190 66 E C 1.907 178.496 176.600 -0.019 0.000 0.979 66 E CA 1.107 57.487 56.400 -0.034 0.000 0.814 66 E CB -0.405 29.282 29.700 -0.020 0.000 0.762 66 E HN 0.795 nan 8.360 nan 0.000 0.460 67 E N 0.923 121.129 120.200 0.010 0.000 2.058 67 E HA -0.159 4.191 4.350 0.000 0.000 0.194 67 E C 2.208 178.842 176.600 0.057 0.000 0.997 67 E CA 0.940 57.365 56.400 0.041 0.000 0.801 67 E CB -0.131 29.606 29.700 0.060 0.000 0.746 67 E HN 0.136 nan 8.360 nan 0.000 0.450 68 R N 1.043 121.579 120.500 0.060 0.000 2.103 68 R HA -0.159 4.182 4.340 0.000 0.000 0.242 68 R C 2.319 178.630 176.300 0.019 0.000 1.142 68 R CA 1.498 57.643 56.100 0.076 0.000 0.960 68 R CB -0.212 30.151 30.300 0.104 0.000 0.858 68 R HN 0.081 nan 8.270 nan 0.000 0.439 69 K N 0.299 120.640 120.400 -0.099 0.000 2.026 69 K HA -0.106 4.214 4.320 0.000 0.000 0.208 69 K C 2.249 178.809 176.600 -0.066 0.000 1.048 69 K CA 1.462 57.561 56.287 -0.314 0.000 0.929 69 K CB -0.218 31.930 32.500 -0.586 0.000 0.713 69 K HN 0.169 nan 8.250 nan 0.000 0.439 70 A N 1.332 124.144 122.820 -0.014 0.000 1.933 70 A HA -0.142 4.178 4.320 0.000 0.000 0.218 70 A C 2.128 179.766 177.584 0.090 0.000 1.175 70 A CA 1.307 53.376 52.037 0.052 0.000 0.628 70 A CB -0.551 18.468 19.000 0.032 0.000 0.814 70 A HN 0.182 nan 8.150 nan 0.000 0.444 71 I N -0.406 120.209 120.570 0.076 0.000 2.252 71 I HA -0.234 3.937 4.170 0.000 0.000 0.245 71 I C 2.943 179.097 176.117 0.061 0.000 1.102 71 I CA 0.997 62.346 61.300 0.080 0.000 1.385 71 I CB -0.247 37.800 38.000 0.078 0.000 1.064 71 I HN 0.341 nan 8.210 nan 0.000 0.414 72 A N 0.712 123.576 122.820 0.074 0.000 1.902 72 A HA -0.231 4.089 4.320 0.000 0.000 0.217 72 A C 2.474 180.079 177.584 0.035 0.000 1.181 72 A CA 1.581 53.650 52.037 0.054 0.000 0.623 72 A CB -0.623 18.478 19.000 0.170 0.000 0.818 72 A HN 0.330 nan 8.150 nan 0.000 0.443 73 R N -1.322 119.263 120.500 0.141 0.000 2.080 73 R HA -0.188 4.152 4.340 0.000 0.000 0.236 73 R C 2.028 178.354 176.300 0.043 0.000 1.137 73 R CA 2.092 58.257 56.100 0.108 0.000 0.943 73 R CB -0.653 29.754 30.300 0.180 0.000 0.846 73 R HN 0.490 nan 8.270 nan 0.000 0.431 74 F N 1.350 121.270 119.950 -0.049 0.000 2.095 74 F HA -0.196 4.331 4.527 0.000 0.000 0.298 74 F C 2.193 177.913 175.800 -0.133 0.000 1.104 74 F CA 1.842 59.798 58.000 -0.073 0.000 1.232 74 F CB -0.582 38.368 39.000 -0.083 0.000 0.987 74 F HN 0.158 nan 8.300 nan 0.000 0.475 75 A N 0.699 123.310 122.820 -0.348 0.000 1.877 75 A HA -0.125 4.195 4.320 0.000 0.000 0.216 75 A C 2.309 179.555 177.584 -0.562 0.000 1.186 75 A CA 1.944 53.540 52.037 -0.735 0.000 0.620 75 A CB -1.230 16.896 19.000 -1.457 0.000 0.822 75 A HN 0.503 nan 8.150 nan 0.000 0.443 76 I N -0.086 120.274 120.570 -0.349 0.000 2.179 76 I HA -0.246 3.925 4.170 0.000 0.000 0.242 76 I C 1.931 177.960 176.117 -0.146 0.000 1.088 76 I CA 1.525 62.729 61.300 -0.160 0.000 1.357 76 I CB -0.475 37.479 38.000 -0.076 0.000 1.051 76 I HN 0.236 nan 8.210 nan 0.000 0.409 77 D N -0.254 120.043 120.400 -0.172 0.000 2.097 77 D HA -0.245 4.395 4.640 0.000 0.000 0.195 77 D C 2.060 178.241 176.300 -0.200 0.000 0.989 77 D CA 1.549 55.456 54.000 -0.154 0.000 0.827 77 D CB -0.396 40.330 40.800 -0.124 0.000 0.966 77 D HN 0.405 nan 8.370 nan 0.000 0.456 78 H N 0.178 118.991 119.070 -0.429 0.000 2.389 78 H HA -0.029 4.527 4.556 0.000 0.000 0.299 78 H C 1.947 177.154 175.328 -0.201 0.000 1.081 78 H CA 1.109 56.921 56.048 -0.394 0.000 1.345 78 H CB -0.093 29.273 29.762 -0.660 0.000 1.393 78 H HN -0.094 nan 8.280 nan 0.000 0.520 79 V N 0.384 120.203 119.914 -0.160 0.000 2.490 79 V HA -0.198 3.923 4.120 0.000 0.000 0.250 79 V C 1.040 177.062 176.094 -0.119 0.000 1.061 79 V CA 1.588 63.840 62.300 -0.079 0.000 1.064 79 V CB -0.644 31.213 31.823 0.056 0.000 0.670 79 V HN 0.722 nan 8.190 nan 0.000 0.461 80 D N 0.027 120.352 120.400 -0.125 0.000 2.708 80 D HA -0.285 4.355 4.640 0.000 0.000 0.236 80 D C 0.834 177.096 176.300 -0.064 0.000 1.146 80 D CA 1.013 54.949 54.000 -0.105 0.000 0.662 80 D CB -0.878 39.834 40.800 -0.146 0.000 1.059 80 D HN 0.611 nan 8.370 nan 0.000 0.428 81 R N -2.425 118.055 120.500 -0.033 0.000 3.951 81 R HA -0.273 4.068 4.340 0.000 0.000 0.352 81 R C 1.457 177.751 176.300 -0.011 0.000 1.178 81 R CA 1.358 57.451 56.100 -0.012 0.000 0.949 81 R CB -1.594 28.695 30.300 -0.018 0.000 1.452 81 R HN 0.462 nan 8.270 nan 0.000 0.540 82 R N 0.638 121.129 120.500 -0.017 0.000 2.092 82 R HA -0.031 4.309 4.340 0.000 0.000 0.231 82 R C 1.351 177.653 176.300 0.005 0.000 1.119 82 R CA 1.823 57.915 56.100 -0.013 0.000 0.970 82 R CB 0.162 30.448 30.300 -0.024 0.000 0.864 82 R HN 0.260 nan 8.270 nan 0.000 0.440 83 V N -3.426 116.504 119.914 0.027 0.000 3.160 83 V HA 0.519 4.640 4.120 0.000 0.000 0.310 83 V C -2.844 173.295 176.094 0.074 0.000 1.181 83 V CA -3.201 59.124 62.300 0.041 0.000 1.047 83 V CB 1.980 33.829 31.823 0.045 0.000 1.068 83 V HN -0.191 nan 8.190 nan 0.000 0.441 84 P HA 0.365 nan 4.420 nan 0.000 0.268 84 P C -0.892 176.535 177.300 0.212 0.000 1.204 84 P CA 0.059 63.269 63.100 0.183 0.000 0.768 84 P CB 0.815 32.656 31.700 0.235 0.000 0.842 85 V N 5.039 125.086 119.914 0.222 0.000 2.409 85 V HA 0.343 4.463 4.120 0.000 0.000 0.291 85 V C 0.109 176.287 176.094 0.139 0.000 1.020 85 V CA -0.498 61.935 62.300 0.222 0.000 0.848 85 V CB 1.278 33.256 31.823 0.259 0.000 0.990 85 V HN 0.374 nan 8.190 nan 0.000 0.430 86 L N 5.561 126.834 121.223 0.083 0.000 2.325 86 L HA 0.631 4.971 4.340 0.000 0.000 0.278 86 L C -0.785 176.249 176.870 0.274 0.000 1.023 86 L CA -0.634 54.188 54.840 -0.030 0.000 0.811 86 L CB 1.869 43.713 42.059 -0.359 0.000 1.249 86 L HN 0.371 nan 8.230 nan 0.000 0.431 87 I N 1.757 122.455 120.570 0.214 0.000 2.433 87 I HA 0.331 4.502 4.170 0.000 0.000 0.292 87 I C 0.543 176.853 176.117 0.323 0.000 1.001 87 I CA -0.351 61.128 61.300 0.299 0.000 1.119 87 I CB 1.630 39.756 38.000 0.210 0.000 1.289 87 I HN 0.595 nan 8.210 nan 0.000 0.438 88 G N 3.209 112.265 108.800 0.427 0.000 2.351 88 G HA2 0.395 4.355 3.960 0.000 0.000 0.287 88 G HA3 0.395 4.355 3.960 0.000 0.000 0.287 88 G C 0.590 175.564 174.900 0.123 0.000 1.159 88 G CA -0.145 45.154 45.100 0.332 0.000 0.929 88 G HN 0.757 nan 8.290 nan 0.000 0.435 89 T N 0.027 114.645 114.554 0.107 0.000 3.084 89 T HA 0.376 4.726 4.350 0.000 0.000 0.270 89 T C 1.153 175.926 174.700 0.121 0.000 1.008 89 T CA 0.205 62.373 62.100 0.113 0.000 0.900 89 T CB 0.670 69.608 68.868 0.117 0.000 1.084 89 T HN 0.587 nan 8.240 nan 0.000 0.538 90 G N -0.221 108.626 108.800 0.078 0.000 2.588 90 G HA2 0.658 4.618 3.960 0.000 0.000 0.281 90 G HA3 0.658 4.618 3.960 0.000 0.000 0.281 90 G C 0.125 175.190 174.900 0.275 0.000 1.236 90 G CA -0.151 45.049 45.100 0.166 0.000 0.969 90 G HN 0.838 nan 8.290 nan 0.000 0.504 91 G N -2.270 106.705 108.800 0.291 0.000 2.323 91 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 91 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 91 G C 0.580 175.335 174.900 -0.241 0.000 1.278 91 G CA 1.028 46.253 45.100 0.208 0.000 0.860 91 G HN 1.231 nan 8.290 nan 0.000 0.504 92 T N -2.218 112.131 114.554 -0.341 0.000 3.044 92 T HA 0.155 4.505 4.350 0.000 0.000 0.255 92 T C 0.890 175.489 174.700 -0.169 0.000 1.073 92 T CA 0.982 62.867 62.100 -0.359 0.000 1.125 92 T CB 0.022 68.687 68.868 -0.338 0.000 0.908 92 T HN 0.508 nan 8.240 nan 0.000 0.480 93 N N 1.696 120.353 118.700 -0.073 0.000 2.439 93 N HA 0.470 5.210 4.740 0.000 0.000 0.243 93 N C 1.150 176.685 175.510 0.043 0.000 1.088 93 N CA 0.164 53.207 53.050 -0.012 0.000 0.940 93 N CB 1.098 39.589 38.487 0.006 0.000 1.180 93 N HN 0.319 nan 8.380 nan 0.000 0.505 94 A N 4.788 127.644 122.820 0.060 0.000 1.933 94 A HA -0.139 4.181 4.320 0.000 0.000 0.218 94 A C 2.131 179.803 177.584 0.147 0.000 1.175 94 A CA 1.163 53.325 52.037 0.208 0.000 0.628 94 A CB -0.177 18.965 19.000 0.236 0.000 0.814 94 A HN 0.753 nan 8.150 nan 0.000 0.444 95 R N -0.820 119.730 120.500 0.084 0.000 2.096 95 R HA -0.124 4.216 4.340 0.000 0.000 0.235 95 R C 2.259 178.596 176.300 0.062 0.000 1.127 95 R CA 1.486 57.623 56.100 0.061 0.000 0.968 95 R CB -0.243 30.081 30.300 0.041 0.000 0.861 95 R HN 0.762 nan 8.270 nan 0.000 0.440 96 E N -0.150 120.089 120.200 0.065 0.000 2.106 96 E HA -0.134 4.216 4.350 0.000 0.000 0.192 96 E C 1.398 178.051 176.600 0.090 0.000 0.984 96 E CA 1.424 57.864 56.400 0.068 0.000 0.806 96 E CB 0.200 29.937 29.700 0.062 0.000 0.750 96 E HN 0.218 nan 8.360 nan 0.000 0.458 97 T N 1.113 115.737 114.554 0.117 0.000 2.684 97 T HA -0.173 4.177 4.350 0.000 0.000 0.267 97 T C 1.852 176.602 174.700 0.084 0.000 1.036 97 T CA 1.412 63.589 62.100 0.129 0.000 1.148 97 T CB -0.218 68.769 68.868 0.199 0.000 0.863 97 T HN 0.174 nan 8.240 nan 0.000 0.436 98 I N 0.839 121.447 120.570 0.064 0.000 2.163 98 I HA -0.205 3.966 4.170 0.000 0.000 0.243 98 I C 2.772 178.924 176.117 0.059 0.000 1.085 98 I CA 1.539 62.864 61.300 0.041 0.000 1.347 98 I CB -0.376 37.641 38.000 0.028 0.000 1.044 98 I HN 0.366 nan 8.210 nan 0.000 0.408 99 E N 1.331 121.570 120.200 0.064 0.000 2.070 99 E HA -0.253 4.097 4.350 0.000 0.000 0.197 99 E C 2.329 178.989 176.600 0.101 0.000 1.004 99 E CA 1.494 57.938 56.400 0.073 0.000 0.805 99 E CB -0.114 29.620 29.700 0.058 0.000 0.744 99 E HN 0.459 nan 8.360 nan 0.000 0.451 100 L N 0.396 121.677 121.223 0.096 0.000 2.141 100 L HA -0.133 4.208 4.340 0.000 0.000 0.209 100 L C 2.665 179.623 176.870 0.147 0.000 1.094 100 L CA 0.977 55.888 54.840 0.118 0.000 0.763 100 L CB -0.198 41.925 42.059 0.107 0.000 0.908 100 L HN 0.117 nan 8.230 nan 0.000 0.437 101 S N -0.743 115.022 115.700 0.109 0.000 2.371 101 S HA -0.164 4.306 4.470 0.000 0.000 0.224 101 S C 1.925 176.574 174.600 0.082 0.000 1.029 101 S CA 0.974 59.227 58.200 0.088 0.000 0.978 101 S CB -0.120 63.114 63.200 0.055 0.000 0.833 101 S HN 0.442 nan 8.310 nan 0.000 0.466 102 Q N 0.123 119.972 119.800 0.081 0.000 2.119 102 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 102 Q C 2.109 178.154 176.000 0.075 0.000 0.972 102 Q CA 1.154 56.996 55.803 0.066 0.000 0.847 102 Q CB -0.298 28.476 28.738 0.059 0.000 0.903 102 Q HN 0.645 nan 8.270 nan 0.000 0.433 103 H N 0.523 119.615 119.070 0.035 0.000 2.321 103 H HA -0.076 4.480 4.556 0.000 0.000 0.300 103 H C 1.862 177.213 175.328 0.038 0.000 1.087 103 H CA 1.620 57.690 56.048 0.036 0.000 1.319 103 H CB 0.170 29.957 29.762 0.042 0.000 1.379 103 H HN 0.245 nan 8.280 nan 0.000 0.501 104 A N 0.969 123.854 122.820 0.107 0.000 1.902 104 A HA -0.231 4.089 4.320 0.000 0.000 0.217 104 A C 2.529 180.098 177.584 -0.026 0.000 1.181 104 A CA 1.862 53.931 52.037 0.052 0.000 0.623 104 A CB -0.805 18.266 19.000 0.118 0.000 0.818 104 A HN 0.679 nan 8.150 nan 0.000 0.443 105 Q N -0.959 118.836 119.800 -0.010 0.000 2.020 105 Q HA -0.214 4.127 4.340 0.000 0.000 0.202 105 Q C 2.321 178.291 176.000 -0.049 0.000 0.982 105 Q CA 2.076 57.871 55.803 -0.013 0.000 0.838 105 Q CB -0.314 28.427 28.738 0.005 0.000 0.899 105 Q HN 0.547 nan 8.270 nan 0.000 0.423 106 Q N -0.598 119.153 119.800 -0.081 0.000 2.152 106 Q HA -0.149 4.191 4.340 0.000 0.000 0.206 106 Q C 1.996 177.906 176.000 -0.150 0.000 0.985 106 Q CA 1.466 57.206 55.803 -0.106 0.000 0.863 106 Q CB -0.606 28.060 28.738 -0.119 0.000 0.904 106 Q HN 0.658 nan 8.270 nan 0.000 0.422 107 A N -1.482 121.193 122.820 -0.241 0.000 2.238 107 A HA 0.438 4.758 4.320 0.000 0.000 0.208 107 A C 1.672 179.198 177.584 -0.097 0.000 1.177 107 A CA 0.972 52.881 52.037 -0.213 0.000 0.804 107 A CB -0.366 18.438 19.000 -0.327 0.000 0.823 107 A HN 1.085 nan 8.150 nan 0.000 0.482 108 G N -1.992 106.768 108.800 -0.065 0.000 2.131 108 G HA2 0.148 4.108 3.960 0.000 0.000 0.223 108 G HA3 0.148 4.108 3.960 0.000 0.000 0.223 108 G C 0.402 175.303 174.900 0.003 0.000 0.990 108 G CA 0.198 45.282 45.100 -0.027 0.000 0.671 108 G HN 1.496 nan 8.290 nan 0.000 0.521 109 A N -0.253 122.576 122.820 0.014 0.000 2.448 109 A HA 0.539 4.859 4.320 0.000 0.000 0.239 109 A C 1.150 178.781 177.584 0.078 0.000 1.080 109 A CA 0.841 52.913 52.037 0.058 0.000 0.779 109 A CB 0.333 19.374 19.000 0.068 0.000 1.026 109 A HN 0.241 nan 8.150 nan 0.000 0.499 110 D N 0.035 120.511 120.400 0.127 0.000 2.366 110 D HA 0.261 4.901 4.640 0.000 0.000 0.205 110 D C 0.753 177.219 176.300 0.277 0.000 1.022 110 D CA 1.403 55.523 54.000 0.200 0.000 0.868 110 D CB 0.624 41.593 40.800 0.282 0.000 0.953 110 D HN 0.728 nan 8.370 nan 0.000 0.514 111 G N 0.781 109.643 108.800 0.103 0.000 2.559 111 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 111 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 111 G C -1.503 173.318 174.900 -0.132 0.000 1.424 111 G CA -0.809 44.265 45.100 -0.044 0.000 0.786 111 G HN 0.073 nan 8.290 nan 0.000 0.485 112 I N -2.196 118.292 120.570 -0.137 0.000 2.785 112 I HA 0.875 5.045 4.170 0.000 0.000 0.302 112 I C -0.960 175.054 176.117 -0.172 0.000 1.069 112 I CA -1.445 59.804 61.300 -0.085 0.000 1.045 112 I CB 2.389 40.392 38.000 0.005 0.000 1.236 112 I HN 0.277 nan 8.210 nan 0.000 0.429 113 V N 4.789 124.631 119.914 -0.120 0.000 2.487 113 V HA 0.488 4.608 4.120 0.000 0.000 0.298 113 V C -0.309 175.829 176.094 0.073 0.000 1.028 113 V CA -0.581 61.613 62.300 -0.176 0.000 0.860 113 V CB 1.789 33.255 31.823 -0.594 0.000 0.991 113 V HN 0.573 nan 8.190 nan 0.000 0.427 114 V N 6.337 126.340 119.914 0.149 0.000 2.409 114 V HA 0.474 4.595 4.120 0.000 0.000 0.290 114 V C -0.114 176.253 176.094 0.456 0.000 1.017 114 V CA -0.468 62.011 62.300 0.298 0.000 0.841 114 V CB 1.712 33.737 31.823 0.338 0.000 1.003 114 V HN 0.787 nan 8.190 nan 0.000 0.426 115 I N 5.267 126.059 120.570 0.371 0.000 2.720 115 I HA 0.308 4.478 4.170 0.000 0.000 0.287 115 I C 0.749 177.135 176.117 0.449 0.000 1.090 115 I CA -0.093 61.403 61.300 0.327 0.000 1.384 115 I CB 0.921 38.945 38.000 0.040 0.000 1.420 115 I HN 0.865 nan 8.210 nan 0.000 0.575 116 N N 6.692 125.675 118.700 0.472 0.000 2.453 116 N HA 0.165 4.905 4.740 0.000 0.000 0.253 116 N C -2.734 172.820 175.510 0.073 0.000 1.252 116 N CA -1.270 51.937 53.050 0.261 0.000 0.917 116 N CB -0.412 38.277 38.487 0.338 0.000 1.117 116 N HN 0.244 nan 8.380 nan 0.000 0.442 117 P HA -0.005 nan 4.420 nan 0.000 0.265 117 P C -0.514 176.716 177.300 -0.117 0.000 1.193 117 P CA 0.243 63.144 63.100 -0.332 0.000 0.765 117 P CB -0.164 31.264 31.700 -0.453 0.000 0.823 118 Y N 0.877 121.188 120.300 0.019 0.000 2.641 118 Y HA 0.375 4.926 4.550 0.001 0.000 0.248 118 Y C 0.877 176.805 175.900 0.045 0.000 1.170 118 Y CA -0.537 57.577 58.100 0.022 0.000 1.201 118 Y CB -0.817 37.649 38.460 0.011 0.000 1.232 118 Y HN 0.230 nan 8.280 nan 0.000 0.537 119 Y N -0.072 120.159 120.300 -0.115 0.000 2.344 119 Y HA 0.304 4.854 4.550 0.000 0.000 0.261 119 Y C 0.086 175.891 175.900 -0.158 0.000 1.080 119 Y CA -0.727 57.287 58.100 -0.143 0.000 1.151 119 Y CB -0.490 37.834 38.460 -0.226 0.000 1.059 119 Y HN -0.003 nan 8.280 nan 0.000 0.490 120 W N 4.174 125.369 121.300 -0.174 0.000 2.264 120 W HA 0.182 4.842 4.660 0.000 0.000 0.331 120 W C -0.169 176.269 176.519 -0.135 0.000 1.364 120 W CA -0.450 56.776 57.345 -0.199 0.000 1.253 120 W CB 0.405 29.800 29.460 -0.109 0.000 1.215 120 W HN -0.006 nan 8.180 nan 0.000 0.561 121 K N 4.218 124.700 120.400 0.138 0.000 2.231 121 K HA 0.280 4.600 4.320 0.000 0.000 0.275 121 K C -0.308 176.349 176.600 0.094 0.000 1.105 121 K CA -0.582 55.756 56.287 0.086 0.000 0.931 121 K CB 0.420 32.954 32.500 0.057 0.000 1.296 121 K HN 0.248 nan 8.250 nan 0.000 0.446 122 V N 2.557 122.503 119.914 0.052 0.000 2.924 122 V HA -0.030 4.090 4.120 0.000 0.000 0.305 122 V C 0.906 177.006 176.094 0.010 0.000 1.073 122 V CA -0.041 62.260 62.300 0.002 0.000 1.098 122 V CB 1.270 33.058 31.823 -0.058 0.000 1.000 122 V HN 0.967 nan 8.190 nan 0.000 0.484 123 S N 3.177 118.871 115.700 -0.010 0.000 2.559 123 S HA -0.036 4.434 4.470 0.000 0.000 0.282 123 S C 1.169 175.787 174.600 0.030 0.000 1.336 123 S CA 0.650 58.854 58.200 0.007 0.000 1.037 123 S CB 0.329 63.522 63.200 -0.011 0.000 0.853 123 S HN 0.876 nan 8.310 nan 0.000 0.523 124 E N 1.947 122.174 120.200 0.044 0.000 2.085 124 E HA -0.222 4.128 4.350 0.000 0.000 0.194 124 E C 2.224 178.864 176.600 0.067 0.000 0.994 124 E CA 1.342 57.782 56.400 0.067 0.000 0.801 124 E CB -0.642 29.096 29.700 0.063 0.000 0.743 124 E HN 0.869 nan 8.360 nan 0.000 0.453 125 A N 1.435 124.281 122.820 0.044 0.000 1.892 125 A HA -0.255 4.065 4.320 0.000 0.000 0.218 125 A C 1.959 179.569 177.584 0.043 0.000 1.188 125 A CA 1.898 53.959 52.037 0.040 0.000 0.631 125 A CB -0.735 18.277 19.000 0.020 0.000 0.822 125 A HN 0.297 nan 8.150 nan 0.000 0.447 126 N N -0.513 118.201 118.700 0.024 0.000 2.223 126 N HA -0.108 4.632 4.740 0.000 0.000 0.185 126 N C 1.550 177.089 175.510 0.048 0.000 1.016 126 N CA 1.325 54.384 53.050 0.016 0.000 0.863 126 N CB -0.474 37.994 38.487 -0.031 0.000 0.983 126 N HN 0.425 nan 8.380 nan 0.000 0.429 127 L N 1.122 122.385 121.223 0.066 0.000 2.005 127 L HA 0.052 4.393 4.340 0.000 0.000 0.207 127 L C 1.991 178.993 176.870 0.221 0.000 1.072 127 L CA 1.175 56.081 54.840 0.110 0.000 0.744 127 L CB -0.564 41.587 42.059 0.155 0.000 0.895 127 L HN 0.030 nan 8.230 nan 0.000 0.433 128 I N -0.765 119.931 120.570 0.211 0.000 2.163 128 I HA -0.327 3.843 4.170 0.000 0.000 0.243 128 I C 2.744 178.965 176.117 0.174 0.000 1.085 128 I CA 1.385 62.817 61.300 0.220 0.000 1.347 128 I CB -0.371 37.711 38.000 0.138 0.000 1.044 128 I HN 0.274 nan 8.210 nan 0.000 0.408 129 R N -0.051 120.520 120.500 0.119 0.000 2.083 129 R HA -0.271 4.069 4.340 0.000 0.000 0.237 129 R C 2.538 178.891 176.300 0.089 0.000 1.137 129 R CA 2.159 58.311 56.100 0.087 0.000 0.951 129 R CB -0.527 29.811 30.300 0.064 0.000 0.851 129 R HN 0.347 nan 8.270 nan 0.000 0.434 130 Y N 0.251 120.524 120.300 -0.046 0.000 2.128 130 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 130 Y C 1.768 177.607 175.900 -0.101 0.000 1.154 130 Y CA 1.787 59.808 58.100 -0.132 0.000 1.149 130 Y CB -0.554 37.734 38.460 -0.286 0.000 0.976 130 Y HN -0.006 nan 8.280 nan 0.000 0.505 131 F N 0.848 120.751 119.950 -0.078 0.000 2.234 131 F HA -0.108 4.419 4.527 0.001 0.000 0.299 131 F C 2.309 178.034 175.800 -0.125 0.000 1.087 131 F CA 1.724 59.630 58.000 -0.157 0.000 1.340 131 F CB -0.634 38.375 39.000 0.015 0.000 1.031 131 F HN 0.162 nan 8.300 nan 0.000 0.500 132 E N -0.410 119.858 120.200 0.112 0.000 2.107 132 E HA -0.204 4.146 4.350 0.000 0.000 0.191 132 E C 2.124 178.727 176.600 0.005 0.000 0.982 132 E CA 0.996 57.431 56.400 0.059 0.000 0.809 132 E CB -0.240 29.496 29.700 0.060 0.000 0.756 132 E HN 0.519 nan 8.360 nan 0.000 0.459 133 Q N 0.383 120.163 119.800 -0.033 0.000 2.050 133 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 133 Q C 2.590 178.537 176.000 -0.088 0.000 0.980 133 Q CA 1.743 57.514 55.803 -0.053 0.000 0.840 133 Q CB -0.223 28.486 28.738 -0.049 0.000 0.898 133 Q HN 0.281 nan 8.270 nan 0.000 0.424 134 V N -0.464 119.337 119.914 -0.188 0.000 2.427 134 V HA -0.145 3.975 4.120 0.000 0.000 0.248 134 V C 2.062 178.125 176.094 -0.051 0.000 1.051 134 V CA 1.872 64.081 62.300 -0.151 0.000 1.048 134 V CB -0.776 30.891 31.823 -0.260 0.000 0.666 134 V HN 0.322 nan 8.190 nan 0.000 0.456 135 A N 0.253 123.061 122.820 -0.020 0.000 1.908 135 A HA -0.250 4.070 4.320 0.000 0.000 0.218 135 A C 1.883 179.470 177.584 0.005 0.000 1.181 135 A CA 2.177 54.218 52.037 0.007 0.000 0.627 135 A CB -0.936 18.079 19.000 0.025 0.000 0.818 135 A HN 0.632 nan 8.150 nan 0.000 0.445 136 D N -0.346 120.054 120.400 -0.000 0.000 2.348 136 D HA -0.058 4.583 4.640 0.000 0.000 0.216 136 D C 2.131 178.433 176.300 0.003 0.000 0.970 136 D CA 1.277 55.279 54.000 0.004 0.000 0.889 136 D CB -0.118 40.685 40.800 0.005 0.000 0.912 136 D HN 0.609 nan 8.370 nan 0.000 0.524 137 S N -0.523 115.176 115.700 -0.002 0.000 2.528 137 S HA 0.083 4.553 4.470 0.000 0.000 0.219 137 S C 0.790 175.397 174.600 0.011 0.000 0.985 137 S CA -0.119 58.083 58.200 0.004 0.000 0.914 137 S CB -0.142 63.059 63.200 0.001 0.000 0.776 137 S HN 0.061 nan 8.310 nan 0.000 0.526 138 V N -1.712 118.209 119.914 0.012 0.000 3.130 138 V HA 0.734 4.854 4.120 0.000 0.000 0.310 138 V C 0.684 176.788 176.094 0.016 0.000 1.158 138 V CA -0.227 62.082 62.300 0.016 0.000 1.029 138 V CB 1.261 33.096 31.823 0.020 0.000 1.057 138 V HN 0.226 nan 8.190 nan 0.000 0.436 139 T N -1.030 113.534 114.554 0.017 0.000 3.040 139 T HA 0.320 4.670 4.350 0.000 0.000 0.250 139 T C 0.530 175.243 174.700 0.023 0.000 1.058 139 T CA 0.046 62.157 62.100 0.017 0.000 0.988 139 T CB -0.068 68.808 68.868 0.013 0.000 0.993 139 T HN 0.415 nan 8.240 nan 0.000 0.519 140 L N 3.493 124.734 121.223 0.029 0.000 2.483 140 L HA 0.349 4.690 4.340 0.000 0.000 0.276 140 L C -2.068 174.833 176.870 0.052 0.000 1.213 140 L CA -1.991 52.876 54.840 0.045 0.000 0.843 140 L CB 0.066 42.151 42.059 0.043 0.000 1.107 140 L HN 0.058 nan 8.230 nan 0.000 0.487 141 P HA 0.083 nan 4.420 nan 0.000 0.268 141 P C -1.027 176.299 177.300 0.044 0.000 1.205 141 P CA -0.076 63.084 63.100 0.099 0.000 0.771 141 P CB 0.561 32.395 31.700 0.223 0.000 0.858 142 V N 4.368 124.281 119.914 -0.001 0.000 2.448 142 V HA 0.417 4.537 4.120 0.000 0.000 0.295 142 V C 0.266 176.290 176.094 -0.116 0.000 1.025 142 V CA -0.560 61.710 62.300 -0.051 0.000 0.859 142 V CB 1.415 33.228 31.823 -0.017 0.000 0.988 142 V HN 0.554 nan 8.190 nan 0.000 0.431 143 M N 5.798 125.285 119.600 -0.189 0.000 2.205 143 M HA 0.567 5.047 4.480 0.000 0.000 0.344 143 M C -0.873 175.320 176.300 -0.178 0.000 1.085 143 M CA -0.210 54.935 55.300 -0.258 0.000 1.001 143 M CB 0.979 33.334 32.600 -0.409 0.000 1.626 143 M HN 0.526 nan 8.290 nan 0.000 0.442 144 L N 4.409 125.539 121.223 -0.155 0.000 2.453 144 L HA 0.264 4.604 4.340 0.000 0.000 0.261 144 L C -0.913 175.968 176.870 0.017 0.000 1.179 144 L CA -0.296 54.484 54.840 -0.100 0.000 0.813 144 L CB 0.533 42.485 42.059 -0.179 0.000 1.110 144 L HN 0.680 nan 8.230 nan 0.000 0.466 145 Y N 1.999 122.299 120.300 -0.001 0.000 2.327 145 Y HA 0.283 4.833 4.550 0.001 0.000 0.325 145 Y C -0.640 175.336 175.900 0.126 0.000 0.999 145 Y CA -1.104 57.017 58.100 0.035 0.000 1.195 145 Y CB 1.463 39.965 38.460 0.070 0.000 1.132 145 Y HN 0.582 nan 8.280 nan 0.000 0.455 146 N N 5.484 124.435 118.700 0.418 0.000 2.444 146 N HA 0.243 4.983 4.740 0.000 0.000 0.262 146 N C -1.785 173.913 175.510 0.314 0.000 0.974 146 N CA -0.248 52.975 53.050 0.289 0.000 0.933 146 N CB 0.616 39.222 38.487 0.198 0.000 1.137 146 N HN 0.536 nan 8.380 nan 0.000 0.498 147 F N 7.081 127.071 119.950 0.067 0.000 2.708 147 F HA 0.462 4.990 4.527 0.001 0.000 0.344 147 F C -1.996 173.808 175.800 0.007 0.000 1.447 147 F CA -2.209 55.804 58.000 0.021 0.000 1.140 147 F CB 1.149 40.119 39.000 -0.050 0.000 1.657 147 F HN 0.445 nan 8.300 nan 0.000 0.598 148 P HA -0.125 nan 4.420 nan 0.000 0.222 148 P C 1.434 178.777 177.300 0.071 0.000 1.147 148 P CA 1.400 64.575 63.100 0.125 0.000 0.790 148 P CB 0.202 31.948 31.700 0.077 0.000 0.780 149 A N -0.028 122.866 122.820 0.123 0.000 1.978 149 A HA -0.120 4.200 4.320 0.000 0.000 0.220 149 A C 2.318 179.797 177.584 -0.175 0.000 1.170 149 A CA 1.328 53.380 52.037 0.024 0.000 0.636 149 A CB -1.277 17.819 19.000 0.161 0.000 0.810 149 A HN 0.181 nan 8.150 nan 0.000 0.448 150 L N -1.167 119.806 121.223 -0.416 0.000 2.286 150 L HA -0.031 4.310 4.340 0.000 0.000 0.203 150 L C 2.869 179.598 176.870 -0.234 0.000 1.068 150 L CA 1.459 56.017 54.840 -0.470 0.000 0.811 150 L CB -0.775 40.766 42.059 -0.863 0.000 0.989 150 L HN 0.571 nan 8.230 nan 0.000 0.467 151 T N -3.036 111.444 114.554 -0.122 0.000 2.985 151 T HA 0.037 4.387 4.350 0.000 0.000 0.266 151 T C 1.600 176.328 174.700 0.048 0.000 1.076 151 T CA 0.839 62.962 62.100 0.039 0.000 1.135 151 T CB -0.009 68.929 68.868 0.117 0.000 0.890 151 T HN 0.458 nan 8.240 nan 0.000 0.480 152 G N 0.830 109.641 108.800 0.018 0.000 2.148 152 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 152 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 152 G C -0.110 174.818 174.900 0.047 0.000 0.981 152 G CA 0.404 45.517 45.100 0.021 0.000 0.670 152 G HN 0.936 nan 8.290 nan 0.000 0.528 153 Q N 0.164 120.008 119.800 0.073 0.000 2.374 153 Q HA 0.410 4.750 4.340 0.000 0.000 0.250 153 Q C -1.466 174.606 176.000 0.120 0.000 0.918 153 Q CA -0.733 55.126 55.803 0.093 0.000 0.778 153 Q CB 1.081 29.879 28.738 0.100 0.000 1.328 153 Q HN 0.219 nan 8.270 nan 0.000 0.445 154 D N 2.927 123.396 120.400 0.115 0.000 2.389 154 D HA 0.154 4.794 4.640 0.000 0.000 0.247 154 D C -0.522 175.883 176.300 0.176 0.000 1.128 154 D CA 0.057 54.139 54.000 0.137 0.000 0.884 154 D CB 0.771 41.651 40.800 0.134 0.000 1.194 154 D HN 0.514 nan 8.370 nan 0.000 0.441 155 L N 4.354 125.699 121.223 0.203 0.000 2.334 155 L HA 0.227 4.567 4.340 0.000 0.000 0.286 155 L C 0.809 177.803 176.870 0.206 0.000 1.108 155 L CA -0.685 54.272 54.840 0.195 0.000 0.875 155 L CB 0.004 42.169 42.059 0.177 0.000 1.246 155 L HN 0.496 nan 8.230 nan 0.000 0.439 156 T N -0.128 114.519 114.554 0.155 0.000 2.860 156 T HA 0.180 4.530 4.350 0.000 0.000 0.299 156 T C -1.686 173.016 174.700 0.003 0.000 1.045 156 T CA -1.573 60.592 62.100 0.108 0.000 1.071 156 T CB 1.141 70.054 68.868 0.075 0.000 0.985 156 T HN 0.238 nan 8.240 nan 0.000 0.537 157 P HA -0.149 nan 4.420 nan 0.000 0.217 157 P C 1.622 178.877 177.300 -0.075 0.000 1.151 157 P CA 1.743 64.775 63.100 -0.114 0.000 0.849 157 P CB -0.273 31.339 31.700 -0.146 0.000 0.787 158 A N -1.043 121.751 122.820 -0.043 0.000 1.898 158 A HA -0.154 4.166 4.320 0.000 0.000 0.216 158 A C 2.152 179.724 177.584 -0.019 0.000 1.181 158 A CA 1.359 53.379 52.037 -0.028 0.000 0.620 158 A CB -1.594 17.400 19.000 -0.010 0.000 0.819 158 A HN 0.185 nan 8.150 nan 0.000 0.442 159 L N -0.200 121.025 121.223 0.003 0.000 2.093 159 L HA -0.090 4.250 4.340 0.000 0.000 0.208 159 L C 2.281 179.138 176.870 -0.021 0.000 1.085 159 L CA 1.634 56.486 54.840 0.020 0.000 0.755 159 L CB -0.217 41.881 42.059 0.065 0.000 0.904 159 L HN 0.145 nan 8.230 nan 0.000 0.435 160 V N -0.247 119.633 119.914 -0.058 0.000 2.453 160 V HA -0.222 3.898 4.120 0.000 0.000 0.247 160 V C 2.654 178.616 176.094 -0.220 0.000 1.048 160 V CA 1.729 63.954 62.300 -0.125 0.000 1.049 160 V CB -0.743 31.015 31.823 -0.109 0.000 0.672 160 V HN 0.454 nan 8.190 nan 0.000 0.457 161 K N 0.229 120.516 120.400 -0.188 0.000 2.057 161 K HA -0.188 4.132 4.320 0.000 0.000 0.207 161 K C 2.174 178.729 176.600 -0.075 0.000 1.049 161 K CA 2.073 58.268 56.287 -0.154 0.000 0.931 161 K CB -0.436 32.013 32.500 -0.085 0.000 0.714 161 K HN 0.491 nan 8.250 nan 0.000 0.440 162 T N 2.243 116.771 114.554 -0.044 0.000 2.720 162 T HA -0.133 4.218 4.350 0.000 0.000 0.268 162 T C 1.945 176.634 174.700 -0.018 0.000 1.037 162 T CA 1.409 63.503 62.100 -0.009 0.000 1.144 162 T CB -0.125 68.749 68.868 0.011 0.000 0.864 162 T HN 0.175 nan 8.240 nan 0.000 0.444 163 L N 0.602 121.799 121.223 -0.043 0.000 2.056 163 L HA -0.024 4.316 4.340 0.000 0.000 0.207 163 L C 3.036 179.859 176.870 -0.078 0.000 1.078 163 L CA 1.108 55.923 54.840 -0.042 0.000 0.749 163 L CB -0.644 41.371 42.059 -0.075 0.000 0.901 163 L HN 0.226 nan 8.230 nan 0.000 0.433 164 A N -0.161 122.552 122.820 -0.177 0.000 1.933 164 A HA -0.233 4.087 4.320 0.000 0.000 0.218 164 A C 1.897 179.281 177.584 -0.333 0.000 1.175 164 A CA 1.995 53.829 52.037 -0.338 0.000 0.628 164 A CB -0.500 18.050 19.000 -0.750 0.000 0.814 164 A HN 0.338 nan 8.150 nan 0.000 0.444 165 D N -0.780 119.558 120.400 -0.104 0.000 2.144 165 D HA -0.095 4.545 4.640 0.000 0.000 0.199 165 D C 2.261 178.582 176.300 0.035 0.000 0.984 165 D CA 1.578 55.625 54.000 0.078 0.000 0.834 165 D CB -0.231 40.629 40.800 0.099 0.000 0.955 165 D HN 0.423 nan 8.370 nan 0.000 0.465 166 S N -0.757 114.948 115.700 0.008 0.000 2.377 166 S HA -0.008 4.462 4.470 0.000 0.000 0.223 166 S C 0.607 175.217 174.600 0.018 0.000 1.030 166 S CA 0.531 58.743 58.200 0.020 0.000 0.970 166 S CB 0.218 63.434 63.200 0.027 0.000 0.830 166 S HN -0.056 nan 8.310 nan 0.000 0.473 167 R N 1.395 121.898 120.500 0.004 0.000 2.502 167 R HA 0.321 4.661 4.340 0.000 0.000 0.300 167 R C 0.665 176.967 176.300 0.003 0.000 0.984 167 R CA 0.111 56.218 56.100 0.011 0.000 0.882 167 R CB 1.131 31.441 30.300 0.018 0.000 1.180 167 R HN 0.391 nan 8.270 nan 0.000 0.444 168 S N 0.933 116.642 115.700 0.015 0.000 2.515 168 S HA -0.128 4.343 4.470 0.000 0.000 0.231 168 S C 1.047 175.660 174.600 0.022 0.000 0.987 168 S CA 0.745 58.958 58.200 0.021 0.000 0.936 168 S CB -0.083 63.137 63.200 0.034 0.000 0.766 168 S HN 0.642 nan 8.310 nan 0.000 0.528 169 N N 1.457 120.168 118.700 0.018 0.000 2.336 169 N HA 0.100 4.840 4.740 0.000 0.000 0.189 169 N C -0.006 175.510 175.510 0.011 0.000 1.113 169 N CA -0.164 52.897 53.050 0.018 0.000 0.858 169 N CB -0.376 38.122 38.487 0.020 0.000 0.970 169 N HN 0.464 nan 8.380 nan 0.000 0.471 170 I N 1.833 122.411 120.570 0.013 0.000 2.281 170 I HA 0.120 4.290 4.170 0.000 0.000 0.293 170 I C 0.382 176.539 176.117 0.066 0.000 1.085 170 I CA -0.537 60.774 61.300 0.019 0.000 1.257 170 I CB 0.473 38.485 38.000 0.019 0.000 1.430 170 I HN 0.020 nan 8.210 nan 0.000 0.489 171 I N 2.202 122.715 120.570 -0.095 0.000 4.225 171 I HA 0.638 4.809 4.170 0.000 0.000 0.327 171 I C 0.505 176.085 176.117 -0.895 0.000 1.422 171 I CA -0.336 60.814 61.300 -0.250 0.000 1.150 171 I CB 0.387 38.332 38.000 -0.091 0.000 1.192 171 I HN 0.405 nan 8.210 nan 0.000 0.440 172 G N 0.492 108.580 108.800 -1.186 0.000 2.495 172 G HA2 0.666 4.626 3.960 0.000 0.000 0.294 172 G HA3 0.666 4.626 3.960 0.000 0.000 0.294 172 G C -2.169 172.323 174.900 -0.679 0.000 1.397 172 G CA -0.586 43.724 45.100 -1.317 0.000 0.790 172 G HN 0.174 nan 8.290 nan 0.000 0.486 173 I N -0.254 120.104 120.570 -0.354 0.000 2.692 173 I HA 0.563 4.733 4.170 0.000 0.000 0.293 173 I C -0.787 175.235 176.117 -0.158 0.000 1.200 173 I CA -0.981 60.253 61.300 -0.111 0.000 1.036 173 I CB 2.193 40.266 38.000 0.123 0.000 1.258 173 I HN 0.479 nan 8.210 nan 0.000 0.421 174 K N 5.513 125.787 120.400 -0.211 0.000 2.263 174 K HA 0.223 4.544 4.320 0.000 0.000 0.282 174 K C -1.101 175.421 176.600 -0.130 0.000 1.089 174 K CA -0.356 55.767 56.287 -0.274 0.000 0.907 174 K CB 0.554 32.712 32.500 -0.570 0.000 1.148 174 K HN 0.443 nan 8.250 nan 0.000 0.470 175 D N 3.353 123.694 120.400 -0.098 0.000 2.412 175 D HA 0.128 4.768 4.640 0.000 0.000 0.224 175 D C -1.102 175.094 176.300 -0.173 0.000 1.093 175 D CA -0.190 53.788 54.000 -0.036 0.000 0.850 175 D CB 1.066 41.904 40.800 0.062 0.000 1.046 175 D HN 0.347 nan 8.370 nan 0.000 0.507 176 T N 5.102 119.512 114.554 -0.239 0.000 2.929 176 T HA 0.491 4.842 4.350 0.000 0.000 0.331 176 T C 0.024 174.468 174.700 -0.427 0.000 1.120 176 T CA -0.489 61.250 62.100 -0.601 0.000 0.973 176 T CB -0.155 68.145 68.868 -0.947 0.000 1.036 176 T HN 0.414 nan 8.240 nan 0.000 0.502 177 I N 2.044 122.430 120.570 -0.306 0.000 2.753 177 I HA 0.211 4.382 4.170 0.000 0.000 0.291 177 I C -1.562 174.640 176.117 0.142 0.000 1.425 177 I CA -0.718 60.592 61.300 0.018 0.000 1.039 177 I CB 2.219 40.132 38.000 -0.146 0.000 1.349 177 I HN 0.256 nan 8.210 nan 0.000 0.430 178 D N 5.259 125.825 120.400 0.278 0.000 2.619 178 D HA 0.270 4.910 4.640 0.000 0.000 0.224 178 D C -0.980 175.369 176.300 0.082 0.000 1.133 178 D CA 0.646 54.747 54.000 0.169 0.000 1.017 178 D CB 0.259 41.157 40.800 0.164 0.000 1.077 178 D HN 0.384 nan 8.370 nan 0.000 0.503 179 S N 2.042 117.687 115.700 -0.091 0.000 2.653 179 S HA 0.160 4.631 4.470 0.000 0.000 0.268 179 S C 0.940 175.573 174.600 0.056 0.000 1.153 179 S CA -0.753 57.480 58.200 0.055 0.000 1.036 179 S CB 0.785 64.034 63.200 0.081 0.000 1.103 179 S HN -0.014 nan 8.310 nan 0.000 0.466 180 V N 4.899 124.924 119.914 0.185 0.000 2.332 180 V HA -0.146 3.974 4.120 0.000 0.000 0.248 180 V C 2.900 179.069 176.094 0.124 0.000 1.055 180 V CA 2.570 64.978 62.300 0.180 0.000 1.038 180 V CB -1.284 30.646 31.823 0.179 0.000 0.651 180 V HN 0.941 nan 8.190 nan 0.000 0.450 181 A N -0.884 122.010 122.820 0.123 0.000 1.883 181 A HA -0.316 4.004 4.320 0.000 0.000 0.217 181 A C 2.283 179.931 177.584 0.107 0.000 1.186 181 A CA 2.170 54.272 52.037 0.107 0.000 0.624 181 A CB -0.939 18.122 19.000 0.101 0.000 0.822 181 A HN 0.680 nan 8.150 nan 0.000 0.444 182 H N -0.826 118.268 119.070 0.040 0.000 2.353 182 H HA -0.082 4.474 4.556 0.000 0.000 0.300 182 H C 1.924 177.265 175.328 0.021 0.000 1.090 182 H CA 1.700 57.767 56.048 0.031 0.000 1.327 182 H CB -0.005 29.772 29.762 0.025 0.000 1.383 182 H HN 0.292 nan 8.280 nan 0.000 0.508 183 L N 1.105 122.402 121.223 0.122 0.000 2.027 183 L HA -0.133 4.207 4.340 0.000 0.000 0.206 183 L C 2.866 179.742 176.870 0.009 0.000 1.074 183 L CA 1.464 56.337 54.840 0.056 0.000 0.745 183 L CB -1.247 40.837 42.059 0.042 0.000 0.898 183 L HN 0.255 nan 8.230 nan 0.000 0.433 184 R N -0.894 119.624 120.500 0.029 0.000 2.094 184 R HA -0.197 4.143 4.340 0.000 0.000 0.239 184 R C 2.552 178.897 176.300 0.076 0.000 1.137 184 R CA 2.042 58.160 56.100 0.031 0.000 0.943 184 R CB -0.347 30.014 30.300 0.102 0.000 0.850 184 R HN 0.293 nan 8.270 nan 0.000 0.433 185 S N -0.148 115.588 115.700 0.059 0.000 2.382 185 S HA -0.174 4.296 4.470 0.000 0.000 0.228 185 S C 1.897 176.474 174.600 -0.038 0.000 1.027 185 S CA 1.418 59.636 58.200 0.031 0.000 0.991 185 S CB -0.183 62.990 63.200 -0.046 0.000 0.823 185 S HN 0.378 nan 8.310 nan 0.000 0.469 186 M N 1.448 120.984 119.600 -0.106 0.000 2.080 186 M HA -0.000 4.480 4.480 0.000 0.000 0.260 186 M C 1.661 177.939 176.300 -0.037 0.000 1.068 186 M CA 1.642 56.889 55.300 -0.088 0.000 1.109 186 M CB -0.583 31.988 32.600 -0.049 0.000 1.342 186 M HN 0.429 nan 8.290 nan 0.000 0.405 187 I N -1.387 119.158 120.570 -0.041 0.000 2.202 187 I HA -0.310 3.860 4.170 0.000 0.000 0.242 187 I C 2.143 178.215 176.117 -0.075 0.000 1.091 187 I CA 1.482 62.742 61.300 -0.067 0.000 1.368 187 I CB -0.641 37.274 38.000 -0.142 0.000 1.058 187 I HN 0.361 nan 8.210 nan 0.000 0.410 188 H N -0.119 118.936 119.070 -0.026 0.000 2.321 188 H HA -0.143 4.413 4.556 0.000 0.000 0.300 188 H C 2.353 177.653 175.328 -0.047 0.000 1.087 188 H CA 2.132 58.162 56.048 -0.031 0.000 1.319 188 H CB -0.056 29.687 29.762 -0.031 0.000 1.379 188 H HN 0.240 nan 8.280 nan 0.000 0.501 189 T N -0.471 114.123 114.554 0.067 0.000 2.770 189 T HA -0.083 4.267 4.350 0.000 0.000 0.258 189 T C 2.231 176.900 174.700 -0.053 0.000 1.039 189 T CA 1.298 63.394 62.100 -0.007 0.000 1.143 189 T CB -0.285 68.561 68.868 -0.037 0.000 0.866 189 T HN 0.065 nan 8.240 nan 0.000 0.428 190 V N 1.312 121.169 119.914 -0.095 0.000 2.346 190 V HA -0.011 4.109 4.120 0.000 0.000 0.244 190 V C 2.328 178.364 176.094 -0.096 0.000 1.037 190 V CA 1.309 63.491 62.300 -0.197 0.000 1.029 190 V CB -0.429 31.114 31.823 -0.466 0.000 0.663 190 V HN 0.379 nan 8.190 nan 0.000 0.454 191 K N 0.542 120.931 120.400 -0.019 0.000 2.217 191 K HA 0.009 4.329 4.320 0.000 0.000 0.202 191 K C 2.208 178.805 176.600 -0.005 0.000 1.051 191 K CA 1.044 57.355 56.287 0.040 0.000 0.952 191 K CB -0.443 32.095 32.500 0.063 0.000 0.736 191 K HN 0.529 nan 8.250 nan 0.000 0.453 192 G N 1.384 110.174 108.800 -0.016 0.000 2.418 192 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 192 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 192 G C 1.577 176.419 174.900 -0.096 0.000 1.158 192 G CA 0.994 46.075 45.100 -0.031 0.000 0.771 192 G HN 0.345 nan 8.290 nan 0.000 0.545 193 A N -0.837 121.898 122.820 -0.142 0.000 1.970 193 A HA 0.135 4.456 4.320 0.000 0.000 0.216 193 A C 1.056 178.308 177.584 -0.553 0.000 1.170 193 A CA 0.625 52.463 52.037 -0.332 0.000 0.645 193 A CB -0.084 18.708 19.000 -0.346 0.000 0.816 193 A HN 0.425 nan 8.150 nan 0.000 0.447 194 H N -1.546 117.478 119.070 -0.077 0.000 2.607 194 H HA 0.216 4.773 4.556 0.000 0.000 0.248 194 H C -2.312 173.006 175.328 -0.017 0.000 1.355 194 H CA -1.538 54.486 56.048 -0.040 0.000 1.524 194 H CB 0.903 30.662 29.762 -0.005 0.000 1.563 194 H HN 0.190 nan 8.280 nan 0.000 0.509 195 P HA -0.139 nan 4.420 nan 0.000 0.218 195 P C 0.678 177.985 177.300 0.011 0.000 1.146 195 P CA 1.573 64.611 63.100 -0.103 0.000 0.813 195 P CB 0.159 31.684 31.700 -0.292 0.000 0.778 196 H N -3.854 115.294 119.070 0.130 0.000 2.549 196 H HA 0.188 4.744 4.556 0.000 0.000 0.279 196 H C 0.298 175.695 175.328 0.116 0.000 1.018 196 H CA -0.860 55.243 56.048 0.093 0.000 1.175 196 H CB -0.251 29.542 29.762 0.053 0.000 1.485 196 H HN 0.087 nan 8.280 nan 0.000 0.543 197 F N 2.768 122.789 119.950 0.119 0.000 2.529 197 F HA 0.052 4.580 4.527 0.000 0.000 0.365 197 F C 0.758 176.580 175.800 0.037 0.000 1.102 197 F CA -0.134 57.899 58.000 0.054 0.000 1.271 197 F CB 0.855 39.877 39.000 0.037 0.000 1.120 197 F HN -0.118 nan 8.300 nan 0.000 0.579 198 T N 6.558 120.875 114.554 -0.395 0.000 2.767 198 T HA 0.498 4.849 4.350 0.000 0.000 0.284 198 T C -1.171 173.421 174.700 -0.180 0.000 0.973 198 T CA -0.671 61.319 62.100 -0.184 0.000 0.996 198 T CB 0.795 69.576 68.868 -0.144 0.000 0.927 198 T HN 0.690 nan 8.240 nan 0.000 0.456 199 V N 7.200 127.106 119.914 -0.014 0.000 2.357 199 V HA 0.704 4.824 4.120 0.000 0.000 0.284 199 V C -1.583 174.485 176.094 -0.044 0.000 1.018 199 V CA -0.852 61.448 62.300 0.001 0.000 0.841 199 V CB 0.818 32.697 31.823 0.093 0.000 0.991 199 V HN 0.757 nan 8.190 nan 0.000 0.437 200 L N 7.594 128.767 121.223 -0.083 0.000 2.322 200 L HA 0.638 4.979 4.340 0.000 0.000 0.281 200 L C 0.441 177.251 176.870 -0.100 0.000 1.014 200 L CA -0.353 54.428 54.840 -0.099 0.000 0.815 200 L CB 1.088 43.058 42.059 -0.148 0.000 1.247 200 L HN 1.036 nan 8.230 nan 0.000 0.421 201 C N -0.138 119.118 119.300 -0.072 0.000 2.534 201 C HA 0.731 5.191 4.460 0.000 0.000 0.385 201 C C 1.420 176.333 174.990 -0.128 0.000 1.264 201 C CA -0.220 58.753 59.018 -0.074 0.000 2.342 201 C CB 0.566 28.315 27.740 0.014 0.000 2.564 201 C HN 0.972 nan 8.230 nan 0.000 0.603 202 G N -0.288 108.367 108.800 -0.242 0.000 2.986 202 G HA2 0.272 4.233 3.960 0.000 0.000 0.213 202 G HA3 0.272 4.233 3.960 0.000 0.000 0.213 202 G C -0.071 174.650 174.900 -0.299 0.000 1.156 202 G CA 0.296 45.183 45.100 -0.356 0.000 0.763 202 G HN 0.723 nan 8.290 nan 0.000 0.547 203 Y N 1.059 121.374 120.300 0.025 0.000 2.360 203 Y HA 0.313 4.864 4.550 0.000 0.000 0.337 203 Y C 0.931 176.934 175.900 0.171 0.000 1.039 203 Y CA -2.198 55.981 58.100 0.132 0.000 1.109 203 Y CB 1.492 40.083 38.460 0.218 0.000 1.201 203 Y HN -0.030 nan 8.280 nan 0.000 0.458 204 D N 0.992 121.613 120.400 0.368 0.000 2.116 204 D HA -0.197 4.444 4.640 0.000 0.000 0.193 204 D C 0.983 177.410 176.300 0.212 0.000 0.998 204 D CA 2.066 56.208 54.000 0.237 0.000 0.836 204 D CB -0.090 40.843 40.800 0.222 0.000 0.951 204 D HN 0.725 nan 8.370 nan 0.000 0.449 205 D N -0.595 119.924 120.400 0.198 0.000 2.378 205 D HA -0.119 4.521 4.640 0.000 0.000 0.227 205 D C 1.175 177.478 176.300 0.005 0.000 1.012 205 D CA 0.651 54.707 54.000 0.093 0.000 0.905 205 D CB -0.622 40.160 40.800 -0.030 0.000 0.895 205 D HN 0.410 nan 8.370 nan 0.000 0.532 206 H N -0.693 118.498 119.070 0.202 0.000 2.755 206 H HA 0.168 4.725 4.556 0.001 0.000 0.273 206 H C 1.668 177.035 175.328 0.065 0.000 1.055 206 H CA -0.272 55.861 56.048 0.142 0.000 1.191 206 H CB 0.840 30.688 29.762 0.142 0.000 1.536 206 H HN 0.086 nan 8.280 nan 0.000 0.529 207 L N 0.648 121.964 121.223 0.155 0.000 1.989 207 L HA -0.164 4.176 4.340 0.000 0.000 0.211 207 L C 2.166 179.009 176.870 -0.045 0.000 1.071 207 L CA 1.597 56.471 54.840 0.056 0.000 0.749 207 L CB -0.986 41.120 42.059 0.078 0.000 0.890 207 L HN 0.050 nan 8.230 nan 0.000 0.431 208 F N 0.733 120.535 119.950 -0.246 0.000 2.095 208 F HA -0.271 4.256 4.527 0.000 0.000 0.298 208 F C 2.280 177.815 175.800 -0.442 0.000 1.104 208 F CA 2.110 59.844 58.000 -0.444 0.000 1.232 208 F CB -0.479 38.054 39.000 -0.778 0.000 0.987 208 F HN 0.274 nan 8.300 nan 0.000 0.475 209 N N -0.260 118.297 118.700 -0.239 0.000 2.120 209 N HA -0.141 4.599 4.740 0.000 0.000 0.188 209 N C 1.832 177.201 175.510 -0.236 0.000 1.024 209 N CA 1.911 54.825 53.050 -0.227 0.000 0.852 209 N CB -1.059 37.418 38.487 -0.018 0.000 1.003 209 N HN 0.289 nan 8.380 nan 0.000 0.424 210 T N 1.820 116.283 114.554 -0.153 0.000 2.720 210 T HA -0.061 4.289 4.350 0.000 0.000 0.268 210 T C 2.090 176.630 174.700 -0.267 0.000 1.037 210 T CA 0.856 62.869 62.100 -0.144 0.000 1.144 210 T CB -0.277 68.548 68.868 -0.072 0.000 0.864 210 T HN 0.148 nan 8.240 nan 0.000 0.444 211 L N -0.034 120.915 121.223 -0.457 0.000 2.027 211 L HA -0.033 4.308 4.340 0.000 0.000 0.206 211 L C 2.353 178.729 176.870 -0.823 0.000 1.074 211 L CA 0.745 55.160 54.840 -0.708 0.000 0.745 211 L CB -0.528 40.798 42.059 -1.221 0.000 0.898 211 L HN 0.190 nan 8.230 nan 0.000 0.433 212 L N -0.505 120.131 121.223 -0.977 0.000 2.131 212 L HA -0.190 4.150 4.340 0.000 0.000 0.210 212 L C 2.259 178.965 176.870 -0.273 0.000 1.092 212 L CA 1.571 56.014 54.840 -0.662 0.000 0.759 212 L CB -0.570 41.083 42.059 -0.677 0.000 0.903 212 L HN 0.182 nan 8.230 nan 0.000 0.435 213 L N -1.107 119.967 121.223 -0.249 0.000 2.465 213 L HA 0.054 4.394 4.340 0.000 0.000 0.224 213 L C 1.539 178.326 176.870 -0.139 0.000 1.145 213 L CA 0.795 55.539 54.840 -0.160 0.000 0.834 213 L CB -0.428 41.546 42.059 -0.142 0.000 0.944 213 L HN 0.516 nan 8.230 nan 0.000 0.451 214 G N -0.953 107.787 108.800 -0.100 0.000 2.163 214 G HA2 -0.179 3.781 3.960 0.000 0.000 0.213 214 G HA3 -0.179 3.781 3.960 0.000 0.000 0.213 214 G C 0.468 175.349 174.900 -0.031 0.000 0.991 214 G CA -0.264 44.816 45.100 -0.033 0.000 0.653 214 G HN 0.497 nan 8.290 nan 0.000 0.518 215 G N -0.866 107.892 108.800 -0.069 0.000 2.510 215 G HA2 0.524 4.485 3.960 0.000 0.000 0.280 215 G HA3 0.524 4.485 3.960 0.000 0.000 0.280 215 G C 0.322 175.204 174.900 -0.030 0.000 1.386 215 G CA 0.522 45.597 45.100 -0.041 0.000 1.047 215 G HN 0.110 nan 8.290 nan 0.000 0.527 216 D N -0.989 119.394 120.400 -0.028 0.000 2.479 216 D HA 0.303 4.943 4.640 0.000 0.000 0.216 216 D C 1.106 177.393 176.300 -0.022 0.000 1.110 216 D CA 0.901 54.894 54.000 -0.011 0.000 0.841 216 D CB 1.806 42.601 40.800 -0.008 0.000 1.040 216 D HN 0.698 nan 8.370 nan 0.000 0.505 217 G N 0.918 109.690 108.800 -0.046 0.000 2.403 217 G HA2 0.427 4.387 3.960 0.000 0.000 0.223 217 G HA3 0.427 4.387 3.960 0.000 0.000 0.223 217 G C -1.758 173.113 174.900 -0.048 0.000 1.287 217 G CA -0.101 44.973 45.100 -0.042 0.000 0.982 217 G HN 0.345 nan 8.290 nan 0.000 0.471 218 A N -0.841 121.953 122.820 -0.045 0.000 2.547 218 A HA 0.765 5.085 4.320 0.000 0.000 0.297 218 A C -1.169 176.377 177.584 -0.064 0.000 1.056 218 A CA -0.430 51.580 52.037 -0.046 0.000 0.688 218 A CB 1.218 20.216 19.000 -0.003 0.000 1.282 218 A HN 1.156 nan 8.150 nan 0.000 0.400 219 I N 2.937 123.450 120.570 -0.095 0.000 2.460 219 I HA 0.388 4.558 4.170 0.000 0.000 0.277 219 I C 0.219 176.300 176.117 -0.061 0.000 1.057 219 I CA -0.102 61.146 61.300 -0.086 0.000 1.179 219 I CB 1.216 39.126 38.000 -0.149 0.000 1.329 219 I HN 0.678 nan 8.210 nan 0.000 0.478 220 S N 3.393 119.083 115.700 -0.017 0.000 2.599 220 S HA 0.674 5.144 4.470 0.000 0.000 0.287 220 S C 0.796 175.420 174.600 0.040 0.000 1.105 220 S CA -0.309 57.910 58.200 0.033 0.000 0.899 220 S CB 2.102 65.362 63.200 0.100 0.000 1.100 220 S HN 0.519 nan 8.310 nan 0.000 0.482 221 A N 1.980 124.856 122.820 0.095 0.000 1.948 221 A HA -0.084 4.236 4.320 0.000 0.000 0.220 221 A C 2.264 179.875 177.584 0.044 0.000 1.177 221 A CA 2.332 54.437 52.037 0.114 0.000 0.636 221 A CB -1.525 17.537 19.000 0.103 0.000 0.815 221 A HN 1.638 nan 8.150 nan 0.000 0.449 222 S N -0.599 115.080 115.700 -0.034 0.000 2.555 222 S HA 0.132 4.602 4.470 0.000 0.000 0.230 222 S C 1.843 176.094 174.600 -0.582 0.000 0.978 222 S CA 0.994 58.811 58.200 -0.639 0.000 0.934 222 S CB -0.792 62.208 63.200 -0.334 0.000 0.766 222 S HN 0.687 nan 8.310 nan 0.000 0.533 223 G N 2.363 111.013 108.800 -0.249 0.000 2.462 223 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 223 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 223 G C 1.560 176.355 174.900 -0.175 0.000 1.121 223 G CA 0.846 45.841 45.100 -0.175 0.000 0.758 223 G HN 0.588 nan 8.290 nan 0.000 0.559 224 N N 0.222 118.820 118.700 -0.170 0.000 2.171 224 N HA -0.036 4.704 4.740 0.000 0.000 0.184 224 N C 1.895 177.422 175.510 0.028 0.000 1.021 224 N CA 1.599 54.634 53.050 -0.025 0.000 0.854 224 N CB -0.199 38.358 38.487 0.118 0.000 0.994 224 N HN 0.610 nan 8.380 nan 0.000 0.426 225 F N -1.543 118.450 119.950 0.072 0.000 2.712 225 F HA 0.610 5.137 4.527 0.000 0.000 0.297 225 F C 0.787 176.622 175.800 0.058 0.000 1.114 225 F CA -0.529 57.511 58.000 0.067 0.000 1.305 225 F CB 0.203 39.253 39.000 0.083 0.000 1.086 225 F HN -0.163 nan 8.300 nan 0.000 0.599 226 A N 1.963 124.558 122.820 -0.374 0.000 3.253 226 A HA 0.468 4.788 4.320 0.000 0.000 0.290 226 A C -1.840 175.641 177.584 -0.172 0.000 0.950 226 A CA -1.067 50.880 52.037 -0.151 0.000 0.986 226 A CB -0.511 18.444 19.000 -0.075 0.000 1.104 226 A HN 0.074 nan 8.150 nan 0.000 0.481 227 P HA -0.263 nan 4.420 nan 0.000 0.216 227 P C 1.537 178.783 177.300 -0.090 0.000 1.150 227 P CA 1.413 64.450 63.100 -0.104 0.000 0.837 227 P CB 0.119 31.779 31.700 -0.066 0.000 0.786 228 Q N 0.582 120.339 119.800 -0.071 0.000 2.197 228 Q HA -0.108 4.232 4.340 0.000 0.000 0.207 228 Q C 1.934 177.830 176.000 -0.173 0.000 0.984 228 Q CA 1.731 57.479 55.803 -0.092 0.000 0.869 228 Q CB -1.927 26.785 28.738 -0.044 0.000 0.906 228 Q HN 0.139 nan 8.270 nan 0.000 0.426 229 V N 1.562 121.402 119.914 -0.124 0.000 2.295 229 V HA -0.217 3.904 4.120 0.000 0.000 0.246 229 V C 2.500 178.485 176.094 -0.182 0.000 1.049 229 V CA 2.018 64.240 62.300 -0.130 0.000 1.024 229 V CB -0.761 31.074 31.823 0.021 0.000 0.648 229 V HN 0.355 nan 8.190 nan 0.000 0.447 230 S N -0.323 115.314 115.700 -0.106 0.000 2.377 230 S HA -0.103 4.368 4.470 0.000 0.000 0.223 230 S C 2.053 176.600 174.600 -0.088 0.000 1.030 230 S CA 1.212 59.375 58.200 -0.062 0.000 0.970 230 S CB -0.059 63.114 63.200 -0.045 0.000 0.830 230 S HN 0.339 nan 8.310 nan 0.000 0.473 231 V N 3.249 123.096 119.914 -0.111 0.000 2.287 231 V HA -0.215 3.905 4.120 0.000 0.000 0.248 231 V C 2.122 178.128 176.094 -0.146 0.000 1.053 231 V CA 1.746 63.986 62.300 -0.100 0.000 1.027 231 V CB -0.791 30.981 31.823 -0.085 0.000 0.646 231 V HN 0.421 nan 8.190 nan 0.000 0.447 232 N N -0.206 118.308 118.700 -0.310 0.000 2.188 232 N HA -0.101 4.639 4.740 0.000 0.000 0.184 232 N C 1.715 177.001 175.510 -0.373 0.000 1.018 232 N CA 1.201 53.959 53.050 -0.486 0.000 0.858 232 N CB -0.405 37.461 38.487 -1.035 0.000 0.989 232 N HN 0.480 nan 8.380 nan 0.000 0.426 233 L N 0.150 121.199 121.223 -0.290 0.000 2.027 233 L HA -0.104 4.236 4.340 0.000 0.000 0.206 233 L C 2.105 179.081 176.870 0.177 0.000 1.074 233 L CA 0.948 55.852 54.840 0.107 0.000 0.745 233 L CB -0.265 41.896 42.059 0.170 0.000 0.898 233 L HN 0.064 nan 8.230 nan 0.000 0.433 234 L N 0.505 121.786 121.223 0.096 0.000 1.989 234 L HA -0.295 4.046 4.340 0.000 0.000 0.211 234 L C 2.607 179.577 176.870 0.167 0.000 1.071 234 L CA 2.147 57.075 54.840 0.146 0.000 0.749 234 L CB -0.644 41.459 42.059 0.073 0.000 0.890 234 L HN 0.254 nan 8.230 nan 0.000 0.431 235 K N -0.894 119.555 120.400 0.082 0.000 2.044 235 K HA -0.234 4.086 4.320 0.000 0.000 0.210 235 K C 1.990 178.656 176.600 0.111 0.000 1.049 235 K CA 1.645 57.973 56.287 0.068 0.000 0.927 235 K CB -0.337 32.179 32.500 0.026 0.000 0.713 235 K HN 0.468 nan 8.250 nan 0.000 0.443 236 A N 1.414 124.336 122.820 0.169 0.000 1.902 236 A HA -0.212 4.108 4.320 0.000 0.000 0.217 236 A C 2.052 179.772 177.584 0.225 0.000 1.181 236 A CA 1.435 53.599 52.037 0.211 0.000 0.623 236 A CB -1.203 17.986 19.000 0.314 0.000 0.818 236 A HN 0.786 nan 8.150 nan 0.000 0.443 237 W N 0.863 122.221 121.300 0.095 0.000 2.354 237 W HA -0.202 4.458 4.660 0.001 0.000 0.315 237 W C 2.179 178.713 176.519 0.026 0.000 1.206 237 W CA 1.790 59.172 57.345 0.062 0.000 1.290 237 W CB -0.296 29.189 29.460 0.041 0.000 1.152 237 W HN 0.307 nan 8.180 nan 0.000 0.489 238 R N 0.109 120.581 120.500 -0.046 0.000 2.120 238 R HA -0.150 4.191 4.340 0.000 0.000 0.234 238 R C 1.424 177.629 176.300 -0.159 0.000 1.123 238 R CA 1.622 57.620 56.100 -0.170 0.000 0.975 238 R CB -0.515 29.773 30.300 -0.020 0.000 0.866 238 R HN 0.079 nan 8.270 nan 0.000 0.446 239 D N -0.461 119.894 120.400 -0.075 0.000 2.378 239 D HA 0.013 4.653 4.640 0.000 0.000 0.227 239 D C 1.099 177.343 176.300 -0.093 0.000 1.012 239 D CA 0.974 54.938 54.000 -0.059 0.000 0.905 239 D CB 0.146 40.945 40.800 -0.001 0.000 0.895 239 D HN 0.432 nan 8.370 nan 0.000 0.532 240 G N 1.570 110.263 108.800 -0.178 0.000 2.168 240 G HA2 -0.275 3.685 3.960 0.000 0.000 0.257 240 G HA3 -0.275 3.685 3.960 0.000 0.000 0.257 240 G C 0.025 174.889 174.900 -0.059 0.000 0.997 240 G CA 0.179 45.167 45.100 -0.186 0.000 0.708 240 G HN 0.314 nan 8.290 nan 0.000 0.520 241 D N 0.330 120.740 120.400 0.018 0.000 2.499 241 D HA 0.493 5.134 4.640 0.000 0.000 0.225 241 D C 1.506 177.911 176.300 0.174 0.000 1.124 241 D CA -0.321 53.728 54.000 0.082 0.000 0.938 241 D CB 0.807 41.657 40.800 0.084 0.000 1.014 241 D HN 0.013 nan 8.370 nan 0.000 0.517 242 V N 2.896 122.925 119.914 0.190 0.000 2.548 242 V HA -0.126 3.995 4.120 0.000 0.000 0.249 242 V C 2.381 178.646 176.094 0.285 0.000 1.055 242 V CA 1.738 64.234 62.300 0.327 0.000 1.065 242 V CB -0.296 31.716 31.823 0.314 0.000 0.681 242 V HN 0.577 nan 8.190 nan 0.000 0.462 243 A N -0.184 122.734 122.820 0.164 0.000 1.898 243 A HA -0.230 4.090 4.320 0.000 0.000 0.216 243 A C 2.340 179.956 177.584 0.053 0.000 1.181 243 A CA 2.019 54.111 52.037 0.092 0.000 0.620 243 A CB -0.425 18.606 19.000 0.052 0.000 0.819 243 A HN 0.471 nan 8.150 nan 0.000 0.442 244 K N -0.295 120.152 120.400 0.079 0.000 2.057 244 K HA -0.107 4.213 4.320 0.000 0.000 0.207 244 K C 2.194 178.865 176.600 0.119 0.000 1.049 244 K CA 1.196 57.511 56.287 0.047 0.000 0.931 244 K CB -0.325 32.249 32.500 0.125 0.000 0.714 244 K HN 0.369 nan 8.250 nan 0.000 0.440 245 A N 1.090 124.084 122.820 0.290 0.000 1.908 245 A HA -0.143 4.177 4.320 0.000 0.000 0.218 245 A C 2.302 179.987 177.584 0.168 0.000 1.181 245 A CA 2.006 54.294 52.037 0.418 0.000 0.627 245 A CB -0.761 18.604 19.000 0.609 0.000 0.818 245 A HN 0.483 nan 8.150 nan 0.000 0.445 246 A N -0.583 122.217 122.820 -0.033 0.000 1.969 246 A HA 0.166 4.486 4.320 0.000 0.000 0.218 246 A C 2.370 179.809 177.584 -0.241 0.000 1.169 246 A CA 1.786 53.568 52.037 -0.424 0.000 0.635 246 A CB -1.293 17.546 19.000 -0.268 0.000 0.810 246 A HN 0.718 nan 8.150 nan 0.000 0.445 247 G N -1.156 107.527 108.800 -0.195 0.000 2.446 247 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 247 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 247 G C 1.466 176.196 174.900 -0.283 0.000 1.168 247 G CA 1.235 46.168 45.100 -0.277 0.000 0.771 247 G HN 0.616 nan 8.290 nan 0.000 0.551 248 Y N -0.334 119.952 120.300 -0.023 0.000 2.224 248 Y HA -0.106 4.444 4.550 0.000 0.000 0.289 248 Y C 2.726 178.618 175.900 -0.013 0.000 1.146 248 Y CA 1.319 59.417 58.100 -0.004 0.000 1.182 248 Y CB -0.363 38.121 38.460 0.039 0.000 0.983 248 Y HN 0.371 nan 8.280 nan 0.000 0.524 249 H N 0.538 119.576 119.070 -0.053 0.000 2.387 249 H HA -0.194 4.362 4.556 0.000 0.000 0.299 249 H C 2.152 177.389 175.328 -0.153 0.000 1.090 249 H CA 2.013 57.963 56.048 -0.164 0.000 1.332 249 H CB -0.231 29.205 29.762 -0.544 0.000 1.386 249 H HN 0.379 nan 8.280 nan 0.000 0.516 250 Q N -0.690 118.936 119.800 -0.290 0.000 2.135 250 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 250 Q C 1.830 177.709 176.000 -0.202 0.000 0.981 250 Q CA 2.070 57.692 55.803 -0.301 0.000 0.856 250 Q CB 0.075 28.689 28.738 -0.208 0.000 0.902 250 Q HN 0.540 nan 8.270 nan 0.000 0.425 251 T N 0.732 115.223 114.554 -0.105 0.000 2.737 251 T HA -0.106 4.245 4.350 0.000 0.000 0.265 251 T C 1.557 176.228 174.700 -0.048 0.000 1.038 251 T CA 0.762 62.835 62.100 -0.045 0.000 1.144 251 T CB -0.137 68.752 68.868 0.035 0.000 0.866 251 T HN 0.137 nan 8.240 nan 0.000 0.434 252 L N 0.961 122.168 121.223 -0.026 0.000 2.127 252 L HA 0.066 4.407 4.340 0.000 0.000 0.211 252 L C 2.216 179.047 176.870 -0.065 0.000 1.089 252 L CA 1.210 56.053 54.840 0.004 0.000 0.757 252 L CB -1.106 41.010 42.059 0.096 0.000 0.899 252 L HN 0.285 nan 8.230 nan 0.000 0.434 253 L N -1.292 119.809 121.223 -0.203 0.000 2.131 253 L HA -0.212 4.128 4.340 0.000 0.000 0.210 253 L C 2.340 179.115 176.870 -0.158 0.000 1.092 253 L CA 0.956 55.655 54.840 -0.235 0.000 0.759 253 L CB -0.247 41.582 42.059 -0.384 0.000 0.903 253 L HN 0.378 nan 8.230 nan 0.000 0.435 254 Q N -0.896 118.822 119.800 -0.136 0.000 2.391 254 Q HA 0.074 4.414 4.340 0.000 0.000 0.211 254 Q C 2.277 178.199 176.000 -0.131 0.000 0.908 254 Q CA 0.483 56.212 55.803 -0.122 0.000 0.920 254 Q CB 0.426 29.103 28.738 -0.102 0.000 1.056 254 Q HN 0.520 nan 8.270 nan 0.000 0.523 255 I N 1.779 122.284 120.570 -0.107 0.000 2.113 255 I HA -0.276 3.894 4.170 0.000 0.000 0.242 255 I C -0.738 175.143 176.117 -0.393 0.000 1.064 255 I CA 1.561 62.780 61.300 -0.135 0.000 1.320 255 I CB -1.332 36.674 38.000 0.009 0.000 1.028 255 I HN 0.109 nan 8.210 nan 0.000 0.406 256 P HA -0.178 nan 4.420 nan 0.000 0.226 256 P C 1.243 178.231 177.300 -0.521 0.000 1.146 256 P CA 1.111 63.825 63.100 -0.643 0.000 0.773 256 P CB -0.094 31.486 31.700 -0.200 0.000 0.772 257 Q N -0.457 119.141 119.800 -0.338 0.000 2.173 257 Q HA -0.213 4.127 4.340 0.000 0.000 0.208 257 Q C 2.028 177.868 176.000 -0.266 0.000 0.989 257 Q CA 1.747 57.407 55.803 -0.239 0.000 0.872 257 Q CB -0.631 28.003 28.738 -0.172 0.000 0.909 257 Q HN 0.430 nan 8.270 nan 0.000 0.420 258 M N -1.899 117.466 119.600 -0.392 0.000 2.460 258 M HA -0.098 4.383 4.480 0.000 0.000 0.263 258 M C 0.720 176.929 176.300 -0.152 0.000 1.071 258 M CA 1.362 56.495 55.300 -0.279 0.000 1.096 258 M CB -0.300 32.138 32.600 -0.269 0.000 1.408 258 M HN 0.037 nan 8.290 nan 0.000 0.463 259 Y N 1.697 121.846 120.300 -0.251 0.000 2.516 259 Y HA 0.074 4.625 4.550 0.000 0.000 0.291 259 Y C 2.330 178.010 175.900 -0.367 0.000 1.131 259 Y CA 0.426 58.193 58.100 -0.554 0.000 1.281 259 Y CB -0.959 36.877 38.460 -1.040 0.000 1.013 259 Y HN 0.460 nan 8.280 nan 0.000 0.554 260 Q N -0.165 119.587 119.800 -0.080 0.000 2.436 260 Q HA -0.029 4.311 4.340 0.000 0.000 0.209 260 Q C 1.958 177.964 176.000 0.010 0.000 0.965 260 Q CA 0.495 56.278 55.803 -0.032 0.000 0.910 260 Q CB -0.072 28.636 28.738 -0.050 0.000 0.980 260 Q HN 0.532 nan 8.270 nan 0.000 0.491 261 L N 0.068 121.303 121.223 0.020 0.000 2.131 261 L HA -0.090 4.250 4.340 0.000 0.000 0.210 261 L C 0.652 177.562 176.870 0.066 0.000 1.092 261 L CA 0.836 55.697 54.840 0.034 0.000 0.759 261 L CB 0.037 42.113 42.059 0.028 0.000 0.903 261 L HN 0.139 nan 8.230 nan 0.000 0.435 262 D N -2.193 118.280 120.400 0.121 0.000 2.622 262 D HA 0.305 4.946 4.640 0.000 0.000 0.255 262 D C -1.292 175.128 176.300 0.200 0.000 1.246 262 D CA -0.227 53.849 54.000 0.127 0.000 0.795 262 D CB 2.149 43.015 40.800 0.109 0.000 1.369 262 D HN -0.318 nan 8.370 nan 0.000 0.425 263 T N 2.165 116.804 114.554 0.141 0.000 2.965 263 T HA 0.575 4.925 4.350 0.000 0.000 0.306 263 T C -2.375 172.356 174.700 0.051 0.000 0.991 263 T CA -0.870 61.318 62.100 0.147 0.000 1.001 263 T CB 1.567 70.507 68.868 0.121 0.000 0.984 263 T HN 0.156 nan 8.240 nan 0.000 0.446 264 P HA 0.329 nan 4.420 nan 0.000 0.272 264 P C 0.069 177.388 177.300 0.033 0.000 1.240 264 P CA -0.678 62.396 63.100 -0.043 0.000 0.791 264 P CB 0.336 31.948 31.700 -0.146 0.000 0.978 265 F N -1.696 118.274 119.950 0.034 0.000 2.708 265 F HA 0.227 4.755 4.527 0.000 0.000 0.300 265 F C 1.233 177.059 175.800 0.043 0.000 1.118 265 F CA -0.651 57.380 58.000 0.052 0.000 1.307 265 F CB -1.396 37.664 39.000 0.100 0.000 0.986 265 F HN 0.003 nan 8.300 nan 0.000 0.522 266 V N -0.219 119.584 119.914 -0.186 0.000 2.380 266 V HA -0.358 3.762 4.120 0.000 0.000 0.251 266 V C 2.445 178.564 176.094 0.041 0.000 1.063 266 V CA 2.270 64.522 62.300 -0.080 0.000 1.055 266 V CB -1.154 30.614 31.823 -0.092 0.000 0.657 266 V HN 0.571 nan 8.190 nan 0.000 0.455 267 N N 1.901 120.628 118.700 0.045 0.000 2.084 267 N HA -0.164 4.576 4.740 0.000 0.000 0.190 267 N C 1.649 177.209 175.510 0.082 0.000 1.030 267 N CA 2.349 55.431 53.050 0.053 0.000 0.849 267 N CB -1.403 37.100 38.487 0.028 0.000 1.012 267 N HN 0.442 nan 8.380 nan 0.000 0.423 268 V N 1.542 121.537 119.914 0.136 0.000 2.252 268 V HA -0.236 3.884 4.120 0.000 0.000 0.249 268 V C 2.544 178.702 176.094 0.107 0.000 1.056 268 V CA 1.730 64.113 62.300 0.139 0.000 1.022 268 V CB -0.659 31.317 31.823 0.255 0.000 0.641 268 V HN 0.238 nan 8.190 nan 0.000 0.445 269 I N -0.367 120.324 120.570 0.202 0.000 2.163 269 I HA -0.284 3.886 4.170 0.000 0.000 0.243 269 I C 2.539 178.747 176.117 0.150 0.000 1.085 269 I CA 1.844 63.284 61.300 0.232 0.000 1.347 269 I CB -0.481 37.698 38.000 0.298 0.000 1.044 269 I HN 0.262 nan 8.210 nan 0.000 0.408 270 K N 0.297 120.765 120.400 0.113 0.000 2.097 270 K HA -0.138 4.182 4.320 0.000 0.000 0.205 270 K C 2.019 178.652 176.600 0.054 0.000 1.050 270 K CA 1.022 57.363 56.287 0.090 0.000 0.938 270 K CB -0.141 32.407 32.500 0.081 0.000 0.718 270 K HN 0.271 nan 8.250 nan 0.000 0.442 271 E N 0.790 121.007 120.200 0.028 0.000 2.150 271 E HA -0.141 4.209 4.350 0.000 0.000 0.193 271 E C 2.026 178.597 176.600 -0.047 0.000 0.985 271 E CA 1.045 57.444 56.400 -0.001 0.000 0.814 271 E CB -0.120 29.577 29.700 -0.004 0.000 0.752 271 E HN 0.323 nan 8.360 nan 0.000 0.466 272 A N 1.160 123.903 122.820 -0.128 0.000 1.930 272 A HA -0.097 4.223 4.320 0.000 0.000 0.217 272 A C 2.298 179.844 177.584 -0.062 0.000 1.175 272 A CA 0.739 52.599 52.037 -0.294 0.000 0.627 272 A CB -0.544 17.875 19.000 -0.968 0.000 0.815 272 A HN 0.143 nan 8.150 nan 0.000 0.443 273 I N -0.400 120.218 120.570 0.080 0.000 2.208 273 I HA -0.235 3.935 4.170 0.000 0.000 0.245 273 I C 2.337 178.510 176.117 0.093 0.000 1.097 273 I CA 1.217 62.611 61.300 0.157 0.000 1.363 273 I CB -0.339 37.753 38.000 0.153 0.000 1.051 273 I HN 0.157 nan 8.210 nan 0.000 0.413 274 V N 0.378 120.325 119.914 0.056 0.000 2.295 274 V HA -0.261 3.859 4.120 0.000 0.000 0.246 274 V C 2.348 178.462 176.094 0.033 0.000 1.049 274 V CA 1.405 63.730 62.300 0.042 0.000 1.024 274 V CB -0.531 31.311 31.823 0.031 0.000 0.648 274 V HN 0.305 nan 8.190 nan 0.000 0.447 275 L N -0.392 120.840 121.223 0.014 0.000 2.191 275 L HA -0.129 4.211 4.340 0.000 0.000 0.212 275 L C 2.113 179.001 176.870 0.029 0.000 1.103 275 L CA 1.634 56.478 54.840 0.007 0.000 0.769 275 L CB -1.280 40.764 42.059 -0.026 0.000 0.908 275 L HN 0.431 nan 8.230 nan 0.000 0.438 276 C N -0.543 118.791 119.300 0.057 0.000 2.613 276 C HA 0.499 4.959 4.460 0.000 0.000 0.273 276 C C 1.678 176.715 174.990 0.079 0.000 1.304 276 C CA 0.337 59.409 59.018 0.090 0.000 1.702 276 C CB -1.159 26.681 27.740 0.167 0.000 1.792 276 C HN 0.775 nan 8.230 nan 0.000 0.588 277 G N 0.953 109.791 108.800 0.063 0.000 2.183 277 G HA2 -0.151 3.810 3.960 0.000 0.000 0.168 277 G HA3 -0.151 3.810 3.960 0.000 0.000 0.168 277 G C -0.053 174.878 174.900 0.052 0.000 1.008 277 G CA -0.195 44.937 45.100 0.052 0.000 0.677 277 G HN 0.416 nan 8.290 nan 0.000 0.498 278 R N 1.147 121.682 120.500 0.059 0.000 2.272 278 R HA 0.628 4.969 4.340 0.000 0.000 0.323 278 R C -2.823 173.507 176.300 0.050 0.000 1.002 278 R CA -2.688 53.446 56.100 0.056 0.000 0.900 278 R CB 0.767 31.108 30.300 0.068 0.000 1.151 278 R HN 0.053 nan 8.270 nan 0.000 0.507 279 P HA 0.071 nan 4.420 nan 0.000 0.275 279 P C -0.924 176.396 177.300 0.035 0.000 1.276 279 P CA -0.215 62.907 63.100 0.035 0.000 0.782 279 P CB 0.821 32.538 31.700 0.029 0.000 0.851 280 V N 0.561 120.498 119.914 0.038 0.000 2.962 280 V HA 0.677 4.797 4.120 0.000 0.000 0.313 280 V C 0.105 176.224 176.094 0.042 0.000 1.099 280 V CA -1.201 61.120 62.300 0.035 0.000 0.971 280 V CB 1.858 33.703 31.823 0.037 0.000 1.028 280 V HN 0.407 nan 8.190 nan 0.000 0.430 281 S N 1.490 117.217 115.700 0.044 0.000 2.562 281 S HA 0.362 4.832 4.470 0.000 0.000 0.281 281 S C 0.948 175.608 174.600 0.099 0.000 1.333 281 S CA 0.489 58.730 58.200 0.069 0.000 1.052 281 S CB 0.854 64.098 63.200 0.073 0.000 0.884 281 S HN 1.723 nan 8.310 nan 0.000 0.506 282 T N 0.782 115.407 114.554 0.118 0.000 3.091 282 T HA 0.195 4.546 4.350 0.000 0.000 0.277 282 T C 0.384 175.163 174.700 0.132 0.000 0.996 282 T CA -0.206 61.955 62.100 0.102 0.000 0.897 282 T CB -0.660 68.248 68.868 0.066 0.000 1.109 282 T HN 0.825 nan 8.240 nan 0.000 0.534 283 H N 2.524 121.649 119.070 0.091 0.000 3.195 283 H HA 0.317 4.874 4.556 0.000 0.000 0.302 283 H C 0.123 175.548 175.328 0.162 0.000 0.950 283 H CA 0.877 56.987 56.048 0.103 0.000 1.398 283 H CB 0.361 30.189 29.762 0.111 0.000 1.377 283 H HN 0.385 nan 8.280 nan 0.000 0.572 284 V N 3.714 123.407 119.914 -0.368 0.000 2.864 284 V HA 0.438 4.559 4.120 0.000 0.000 0.314 284 V C -0.159 175.662 176.094 -0.455 0.000 1.073 284 V CA -1.311 60.868 62.300 -0.203 0.000 0.956 284 V CB 1.927 33.687 31.823 -0.105 0.000 1.023 284 V HN 0.631 nan 8.190 nan 0.000 0.435 285 L N 3.885 124.931 121.223 -0.296 0.000 2.371 285 L HA 0.451 4.791 4.340 0.000 0.000 0.272 285 L C -1.982 174.764 176.870 -0.207 0.000 1.124 285 L CA -1.629 53.034 54.840 -0.295 0.000 0.816 285 L CB 0.887 42.744 42.059 -0.336 0.000 1.129 285 L HN 0.474 nan 8.230 nan 0.000 0.448 286 P HA 0.042 nan 4.420 nan 0.000 0.267 286 P C -2.104 175.122 177.300 -0.124 0.000 1.200 286 P CA -1.050 61.973 63.100 -0.128 0.000 0.772 286 P CB -0.101 31.540 31.700 -0.098 0.000 0.855 287 P HA 0.075 nan 4.420 nan 0.000 0.249 287 P C 0.389 177.634 177.300 -0.092 0.000 1.229 287 P CA 0.230 63.274 63.100 -0.094 0.000 0.788 287 P CB 0.031 31.680 31.700 -0.085 0.000 1.072 288 A N 0.993 123.748 122.820 -0.108 0.000 2.448 288 A HA 0.432 4.752 4.320 0.000 0.000 0.239 288 A C 0.644 178.167 177.584 -0.103 0.000 1.080 288 A CA 0.291 52.269 52.037 -0.098 0.000 0.779 288 A CB -0.071 18.866 19.000 -0.105 0.000 1.026 288 A HN 0.363 nan 8.150 nan 0.000 0.499 289 S N 0.418 116.071 115.700 -0.079 0.000 2.618 289 S HA 0.793 5.263 4.470 0.000 0.000 0.277 289 S C -3.249 171.315 174.600 -0.060 0.000 1.138 289 S CA -1.509 56.644 58.200 -0.078 0.000 0.844 289 S CB 1.449 64.617 63.200 -0.053 0.000 1.127 289 S HN 0.523 nan 8.310 nan 0.000 0.474 290 P HA 0.228 nan 4.420 nan 0.000 0.269 290 P C -0.716 176.578 177.300 -0.010 0.000 1.209 290 P CA -0.434 62.648 63.100 -0.031 0.000 0.776 290 P CB 0.160 31.849 31.700 -0.018 0.000 0.876 291 L N 3.691 124.916 121.223 0.003 0.000 2.360 291 L HA 0.168 4.509 4.340 0.000 0.000 0.276 291 L C 0.426 177.300 176.870 0.007 0.000 1.121 291 L CA -0.075 54.773 54.840 0.012 0.000 0.845 291 L CB -0.428 41.644 42.059 0.021 0.000 1.143 291 L HN 0.365 nan 8.230 nan 0.000 0.452 292 D N 3.083 123.486 120.400 0.006 0.000 2.363 292 D HA -0.009 4.631 4.640 0.000 0.000 0.240 292 D C 0.681 176.982 176.300 0.002 0.000 1.236 292 D CA -0.155 53.847 54.000 0.003 0.000 0.927 292 D CB 0.559 41.360 40.800 0.002 0.000 1.150 292 D HN 0.475 nan 8.370 nan 0.000 0.458 293 E N 0.242 120.442 120.200 0.001 0.000 2.051 293 E HA -0.081 4.269 4.350 0.000 0.000 0.192 293 E C -0.555 176.044 176.600 -0.003 0.000 0.991 293 E CA 1.195 57.595 56.400 -0.000 0.000 0.799 293 E CB -1.840 27.860 29.700 0.000 0.000 0.748 293 E HN 0.500 nan 8.360 nan 0.000 0.449 294 P HA -0.148 nan 4.420 nan 0.000 0.216 294 P C 1.334 178.630 177.300 -0.008 0.000 1.157 294 P CA 1.645 64.742 63.100 -0.006 0.000 0.880 294 P CB -0.077 31.620 31.700 -0.005 0.000 0.791 295 R N -0.814 119.683 120.500 -0.005 0.000 2.153 295 R HA 0.026 4.366 4.340 0.000 0.000 0.218 295 R C 2.269 178.562 176.300 -0.011 0.000 1.072 295 R CA 0.855 56.952 56.100 -0.006 0.000 0.990 295 R CB -0.247 30.055 30.300 0.003 0.000 0.889 295 R HN 0.169 nan 8.270 nan 0.000 0.452 296 K N 0.437 120.832 120.400 -0.008 0.000 2.063 296 K HA -0.118 4.203 4.320 0.000 0.000 0.208 296 K C 2.083 178.671 176.600 -0.020 0.000 1.048 296 K CA 1.523 57.802 56.287 -0.013 0.000 0.928 296 K CB -0.120 32.376 32.500 -0.006 0.000 0.713 296 K HN 0.133 nan 8.250 nan 0.000 0.442 297 A N 1.022 123.832 122.820 -0.015 0.000 1.902 297 A HA -0.261 4.059 4.320 0.000 0.000 0.217 297 A C 2.082 179.652 177.584 -0.024 0.000 1.181 297 A CA 1.551 53.578 52.037 -0.017 0.000 0.623 297 A CB -0.518 18.475 19.000 -0.013 0.000 0.818 297 A HN 0.369 nan 8.150 nan 0.000 0.443 298 Q N -1.079 118.706 119.800 -0.025 0.000 2.084 298 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 298 Q C 2.034 178.007 176.000 -0.045 0.000 0.978 298 Q CA 1.575 57.359 55.803 -0.032 0.000 0.844 298 Q CB -0.235 28.485 28.738 -0.029 0.000 0.898 298 Q HN 0.574 nan 8.270 nan 0.000 0.426 299 L N 1.357 122.550 121.223 -0.049 0.000 2.042 299 L HA -0.227 4.113 4.340 0.000 0.000 0.210 299 L C 2.239 179.064 176.870 -0.075 0.000 1.076 299 L CA 2.020 56.816 54.840 -0.074 0.000 0.749 299 L CB -0.522 41.490 42.059 -0.078 0.000 0.893 299 L HN 0.103 nan 8.230 nan 0.000 0.432 300 K N -1.109 119.260 120.400 -0.053 0.000 2.032 300 K HA -0.215 4.105 4.320 0.000 0.000 0.209 300 K C 2.047 178.626 176.600 -0.035 0.000 1.048 300 K CA 2.138 58.401 56.287 -0.040 0.000 0.927 300 K CB -0.349 32.135 32.500 -0.026 0.000 0.712 300 K HN 0.665 nan 8.250 nan 0.000 0.441 301 T N -0.522 114.012 114.554 -0.033 0.000 2.867 301 T HA -0.101 4.250 4.350 0.000 0.000 0.268 301 T C 2.034 176.714 174.700 -0.035 0.000 1.057 301 T CA 0.984 63.066 62.100 -0.029 0.000 1.136 301 T CB -0.304 68.548 68.868 -0.027 0.000 0.874 301 T HN 0.171 nan 8.240 nan 0.000 0.466 302 L N 0.253 121.447 121.223 -0.048 0.000 1.994 302 L HA 0.031 4.371 4.340 0.000 0.000 0.208 302 L C 2.847 179.691 176.870 -0.044 0.000 1.071 302 L CA 1.329 56.135 54.840 -0.057 0.000 0.745 302 L CB -0.569 41.440 42.059 -0.083 0.000 0.892 302 L HN 0.261 nan 8.230 nan 0.000 0.431 303 L N -0.843 120.353 121.223 -0.045 0.000 2.042 303 L HA -0.282 4.058 4.340 0.000 0.000 0.210 303 L C 2.670 179.541 176.870 0.002 0.000 1.076 303 L CA 1.351 56.183 54.840 -0.014 0.000 0.749 303 L CB -0.655 41.387 42.059 -0.028 0.000 0.893 303 L HN 0.328 nan 8.230 nan 0.000 0.432 304 Q N -0.404 119.391 119.800 -0.008 0.000 2.133 304 Q HA -0.320 4.020 4.340 0.000 0.000 0.208 304 Q C 2.273 178.271 176.000 -0.003 0.000 0.991 304 Q CA 2.344 58.145 55.803 -0.003 0.000 0.867 304 Q CB -0.178 28.555 28.738 -0.007 0.000 0.911 304 Q HN 0.588 nan 8.270 nan 0.000 0.417 305 Q N 0.058 119.851 119.800 -0.012 0.000 2.339 305 Q HA -0.031 4.309 4.340 0.000 0.000 0.205 305 Q C 1.480 177.472 176.000 -0.014 0.000 0.925 305 Q CA 0.383 56.175 55.803 -0.018 0.000 0.898 305 Q CB 0.284 29.005 28.738 -0.027 0.000 1.013 305 Q HN 0.371 nan 8.270 nan 0.000 0.504 306 L N 0.960 122.180 121.223 -0.006 0.000 2.592 306 L HA 0.157 4.497 4.340 0.000 0.000 0.227 306 L C -0.014 176.871 176.870 0.025 0.000 1.127 306 L CA -0.031 54.812 54.840 0.006 0.000 0.884 306 L CB 0.171 42.238 42.059 0.015 0.000 1.065 306 L HN 0.114 nan 8.230 nan 0.000 0.457 307 K N -0.396 120.017 120.400 0.022 0.000 3.071 307 K HA -0.207 4.113 4.320 0.000 0.000 0.265 307 K C 0.535 177.165 176.600 0.051 0.000 1.060 307 K CA 0.323 56.628 56.287 0.031 0.000 0.767 307 K CB -1.606 30.909 32.500 0.026 0.000 1.241 307 K HN 0.199 nan 8.250 nan 0.000 0.486 308 L N -0.870 120.390 121.223 0.062 0.000 2.585 308 L HA 0.092 4.432 4.340 0.000 0.000 0.226 308 L C 1.209 178.130 176.870 0.086 0.000 1.113 308 L CA 0.883 55.780 54.840 0.095 0.000 0.876 308 L CB -0.035 42.111 42.059 0.144 0.000 1.072 308 L HN 0.648 nan 8.230 nan 0.000 0.468 309 C N 0.000 119.334 119.300 0.057 0.000 2.653 309 C HA 0.000 4.460 4.460 0.000 0.000 0.325 309 C CA 0.000 59.045 59.018 0.045 0.000 1.963 309 C CB 0.000 27.763 27.740 0.039 0.000 2.134 309 C HN 0.000 nan 8.230 nan 0.000 0.568