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 1jr2_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLLLKDAK EDDCGQDPYI RELGLYGLEA TLIPVLSFEF LSLPSFSEKL DATA SEQUENCE SHPEDYGGLI FTSPRAVEAA ELCLEQNNKT EVWERSLKEK WNAKSVYVVG DATA SEQUENCE NATASLVSKI GLDTEGETCG NAEKLAEYIC SRESSALPLL FPCGNLKREI DATA SEQUENCE LPKALKDKGI AMESITVYQT VAHPGIQGNL NSYYSQQGVP ASITFFSPSG DATA SEQUENCE LTYSLKHIQE LSGDNIDQIK FAAIGPTTAR ALAAQGLPVS CTAESPTPQA DATA SEQUENCE LATGIRKALQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 K N 2.288 122.690 120.400 0.004 0.000 2.201 2 K HA 0.716 5.036 4.320 0.000 0.000 0.278 2 K C -0.170 176.456 176.600 0.043 0.000 1.027 2 K CA -0.599 55.708 56.287 0.033 0.000 0.909 2 K CB 1.792 34.307 32.500 0.026 0.000 1.062 2 K HN 0.516 nan 8.250 nan 0.000 0.465 3 V N 0.816 120.761 119.914 0.051 0.000 2.823 3 V HA 0.624 4.744 4.120 0.000 0.000 0.312 3 V C -1.257 174.819 176.094 -0.029 0.000 1.072 3 V CA -1.199 61.106 62.300 0.009 0.000 0.937 3 V CB 1.642 33.469 31.823 0.007 0.000 1.013 3 V HN 0.595 nan 8.190 nan 0.000 0.430 4 L N 4.458 125.610 121.223 -0.118 0.000 2.341 4 L HA 0.703 5.043 4.340 0.000 0.000 0.278 4 L C -0.947 175.826 176.870 -0.162 0.000 1.005 4 L CA -0.391 54.297 54.840 -0.253 0.000 0.818 4 L CB 1.456 43.256 42.059 -0.431 0.000 1.259 4 L HN 0.764 nan 8.230 nan 0.000 0.418 5 L N 6.580 127.727 121.223 -0.128 0.000 2.333 5 L HA 0.421 4.761 4.340 0.000 0.000 0.280 5 L C -0.676 176.149 176.870 -0.074 0.000 1.004 5 L CA -0.637 54.204 54.840 0.002 0.000 0.820 5 L CB 1.825 43.891 42.059 0.011 0.000 1.247 5 L HN 0.585 nan 8.230 nan 0.000 0.416 6 L N 5.505 126.748 121.223 0.034 0.000 2.449 6 L HA 0.334 4.674 4.340 0.000 0.000 0.255 6 L C 0.067 176.881 176.870 -0.093 0.000 1.167 6 L CA -0.064 54.758 54.840 -0.029 0.000 1.090 6 L CB -0.327 41.731 42.059 -0.001 0.000 1.385 6 L HN 0.650 nan 8.230 nan 0.000 0.411 7 K N -0.722 119.504 120.400 -0.289 0.000 2.615 7 K HA 0.389 4.709 4.320 0.000 0.000 0.291 7 K C -1.534 174.899 176.600 -0.278 0.000 1.017 7 K CA -1.051 55.008 56.287 -0.380 0.000 0.882 7 K CB 1.594 33.585 32.500 -0.849 0.000 1.522 7 K HN -0.164 nan 8.250 nan 0.000 0.412 8 D N 0.887 121.163 120.400 -0.207 0.000 2.350 8 D HA 0.234 4.874 4.640 0.000 0.000 0.249 8 D C -0.170 176.049 176.300 -0.134 0.000 1.119 8 D CA 0.172 54.089 54.000 -0.139 0.000 0.886 8 D CB 1.524 42.281 40.800 -0.071 0.000 1.195 8 D HN 0.660 nan 8.370 nan 0.000 0.437 9 A N 2.751 125.515 122.820 -0.094 0.000 2.445 9 A HA 0.229 4.550 4.320 0.000 0.000 0.242 9 A C 0.237 177.804 177.584 -0.029 0.000 1.075 9 A CA 0.237 52.241 52.037 -0.055 0.000 0.777 9 A CB 0.345 19.323 19.000 -0.037 0.000 1.013 9 A HN 0.367 nan 8.150 nan 0.000 0.493 10 K N 1.626 122.024 120.400 -0.004 0.000 2.740 10 K HA 0.338 4.658 4.320 0.000 0.000 0.246 10 K C -1.315 175.293 176.600 0.013 0.000 1.021 10 K CA -0.067 56.223 56.287 0.006 0.000 1.021 10 K CB 0.897 33.404 32.500 0.012 0.000 1.233 10 K HN 0.740 nan 8.250 nan 0.000 0.497 11 E N 1.800 122.003 120.200 0.006 0.000 2.344 11 E HA 0.049 4.400 4.350 0.000 0.000 0.270 11 E C -0.257 176.343 176.600 0.001 0.000 1.021 11 E CA -0.084 56.318 56.400 0.003 0.000 0.887 11 E CB 0.451 30.151 29.700 -0.000 0.000 0.997 11 E HN 0.464 nan 8.360 nan 0.000 0.429 12 D N 1.296 121.694 120.400 -0.004 0.000 2.348 12 D HA 0.004 4.644 4.640 0.000 0.000 0.249 12 D C 0.181 176.476 176.300 -0.008 0.000 1.110 12 D CA -0.575 53.421 54.000 -0.008 0.000 0.967 12 D CB 0.685 41.475 40.800 -0.016 0.000 1.139 12 D HN 0.179 nan 8.370 nan 0.000 0.466 13 D N 0.248 120.643 120.400 -0.008 0.000 2.368 13 D HA -0.046 4.594 4.640 0.000 0.000 0.250 13 D C 0.442 176.736 176.300 -0.009 0.000 1.142 13 D CA 0.057 54.052 54.000 -0.007 0.000 0.925 13 D CB -0.475 40.321 40.800 -0.006 0.000 0.896 13 D HN 0.322 nan 8.370 nan 0.000 0.525 14 C N -1.277 118.016 119.300 -0.012 0.000 2.780 14 C HA 0.354 4.814 4.460 0.000 0.000 0.267 14 C C 1.785 176.768 174.990 -0.012 0.000 1.266 14 C CA 0.469 59.479 59.018 -0.014 0.000 1.709 14 C CB -0.310 27.419 27.740 -0.019 0.000 1.975 14 C HN 0.592 nan 8.230 nan 0.000 0.582 15 G N 0.602 109.396 108.800 -0.010 0.000 2.148 15 G HA2 -0.164 3.796 3.960 0.000 0.000 0.203 15 G HA3 -0.164 3.796 3.960 0.000 0.000 0.203 15 G C -0.238 174.658 174.900 -0.008 0.000 0.993 15 G CA 0.324 45.419 45.100 -0.008 0.000 0.661 15 G HN 0.559 nan 8.290 nan 0.000 0.518 16 Q N 0.038 119.832 119.800 -0.010 0.000 2.418 16 Q HA 0.410 4.750 4.340 0.000 0.000 0.282 16 Q C -1.710 174.286 176.000 -0.006 0.000 1.044 16 Q CA -0.853 54.945 55.803 -0.008 0.000 0.813 16 Q CB 1.628 30.358 28.738 -0.013 0.000 1.428 16 Q HN 0.174 nan 8.270 nan 0.000 0.402 17 D N 3.088 123.491 120.400 0.004 0.000 2.383 17 D HA 0.084 4.724 4.640 0.000 0.000 0.252 17 D C -1.659 174.649 176.300 0.013 0.000 1.166 17 D CA -1.516 52.498 54.000 0.022 0.000 0.879 17 D CB 1.490 42.313 40.800 0.040 0.000 1.164 17 D HN 0.353 nan 8.370 nan 0.000 0.462 18 P HA -0.122 nan 4.420 nan 0.000 0.221 18 P C 0.935 178.139 177.300 -0.160 0.000 1.150 18 P CA 0.959 63.992 63.100 -0.111 0.000 0.800 18 P CB 0.047 31.640 31.700 -0.179 0.000 0.787 19 Y N -0.289 120.004 120.300 -0.011 0.000 2.220 19 Y HA -0.054 4.496 4.550 0.000 0.000 0.291 19 Y C 2.602 178.498 175.900 -0.007 0.000 1.129 19 Y CA 0.895 59.000 58.100 0.009 0.000 1.161 19 Y CB -0.966 37.512 38.460 0.030 0.000 0.997 19 Y HN -0.206 nan 8.280 nan 0.000 0.522 20 I N -0.237 120.412 120.570 0.133 0.000 2.179 20 I HA -0.335 3.835 4.170 0.000 0.000 0.242 20 I C 2.659 178.784 176.117 0.013 0.000 1.088 20 I CA 1.463 62.800 61.300 0.062 0.000 1.357 20 I CB -0.347 37.677 38.000 0.040 0.000 1.051 20 I HN 0.137 nan 8.210 nan 0.000 0.409 21 R N 1.058 121.550 120.500 -0.014 0.000 2.082 21 R HA -0.268 4.072 4.340 0.000 0.000 0.234 21 R C 2.283 178.528 176.300 -0.092 0.000 1.136 21 R CA 2.195 58.266 56.100 -0.049 0.000 0.935 21 R CB -0.223 30.042 30.300 -0.059 0.000 0.842 21 R HN 0.189 nan 8.270 nan 0.000 0.430 22 E N 0.145 120.274 120.200 -0.118 0.000 2.077 22 E HA -0.168 4.183 4.350 0.000 0.000 0.193 22 E C 1.832 178.288 176.600 -0.241 0.000 0.989 22 E CA 1.103 57.383 56.400 -0.200 0.000 0.800 22 E CB -0.158 29.431 29.700 -0.185 0.000 0.746 22 E HN 0.243 nan 8.360 nan 0.000 0.452 23 L N 0.053 121.225 121.223 -0.084 0.000 2.083 23 L HA 0.004 4.344 4.340 0.000 0.000 0.209 23 L C 2.332 179.186 176.870 -0.027 0.000 1.083 23 L CA 2.042 56.873 54.840 -0.015 0.000 0.752 23 L CB -1.588 40.513 42.059 0.069 0.000 0.899 23 L HN 0.363 nan 8.230 nan 0.000 0.433 24 G N -1.009 107.767 108.800 -0.040 0.000 2.448 24 G HA2 -0.215 3.746 3.960 0.000 0.000 0.219 24 G HA3 -0.215 3.746 3.960 0.000 0.000 0.219 24 G C 1.725 176.599 174.900 -0.043 0.000 1.127 24 G CA 0.361 45.447 45.100 -0.023 0.000 0.766 24 G HN 0.359 nan 8.290 nan 0.000 0.552 25 L N -1.023 120.114 121.223 -0.143 0.000 2.191 25 L HA -0.014 4.327 4.340 0.000 0.000 0.212 25 L C 1.712 178.561 176.870 -0.034 0.000 1.103 25 L CA 0.835 55.571 54.840 -0.175 0.000 0.769 25 L CB -0.171 41.668 42.059 -0.366 0.000 0.908 25 L HN 0.366 nan 8.230 nan 0.000 0.438 26 Y N -0.972 119.333 120.300 0.008 0.000 2.607 26 Y HA 0.245 4.795 4.550 0.000 0.000 0.266 26 Y C 1.573 177.477 175.900 0.006 0.000 1.178 26 Y CA -0.166 57.938 58.100 0.007 0.000 1.226 26 Y CB 0.547 39.013 38.460 0.010 0.000 1.144 26 Y HN 0.255 nan 8.280 nan 0.000 0.528 27 G N 1.539 110.418 108.800 0.132 0.000 2.179 27 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 27 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 27 G C -0.297 174.644 174.900 0.069 0.000 1.010 27 G CA -0.007 45.140 45.100 0.078 0.000 0.736 27 G HN 0.339 nan 8.290 nan 0.000 0.513 28 L N 0.237 121.511 121.223 0.083 0.000 2.265 28 L HA 0.451 4.791 4.340 0.000 0.000 0.289 28 L C 0.586 177.487 176.870 0.051 0.000 1.033 28 L CA -0.617 54.264 54.840 0.069 0.000 0.814 28 L CB 1.700 43.815 42.059 0.094 0.000 1.203 28 L HN 0.276 nan 8.230 nan 0.000 0.423 29 E N 3.318 123.543 120.200 0.042 0.000 1.996 29 E HA 0.429 4.779 4.350 0.000 0.000 0.280 29 E C -0.584 176.047 176.600 0.052 0.000 1.092 29 E CA -0.474 55.950 56.400 0.040 0.000 0.862 29 E CB 0.962 30.681 29.700 0.032 0.000 1.066 29 E HN 0.666 nan 8.360 nan 0.000 0.396 30 A N 3.980 126.829 122.820 0.048 0.000 2.301 30 A HA 0.494 4.814 4.320 0.000 0.000 0.312 30 A C -0.297 177.306 177.584 0.032 0.000 1.182 30 A CA -0.470 51.592 52.037 0.042 0.000 0.826 30 A CB 1.490 20.521 19.000 0.052 0.000 1.134 30 A HN 0.576 nan 8.150 nan 0.000 0.501 31 T N 2.355 116.910 114.554 0.001 0.000 2.841 31 T HA 0.539 4.889 4.350 0.000 0.000 0.283 31 T C -0.932 173.693 174.700 -0.125 0.000 1.000 31 T CA -0.215 61.868 62.100 -0.029 0.000 0.977 31 T CB 0.880 69.771 68.868 0.038 0.000 0.979 31 T HN 0.348 nan 8.240 nan 0.000 0.446 32 L N 3.757 124.914 121.223 -0.110 0.000 2.287 32 L HA 0.595 4.935 4.340 0.000 0.000 0.287 32 L C -0.511 176.261 176.870 -0.163 0.000 1.022 32 L CA -0.180 54.569 54.840 -0.151 0.000 0.814 32 L CB 1.029 43.004 42.059 -0.139 0.000 1.217 32 L HN 0.595 nan 8.230 nan 0.000 0.420 33 I N 5.711 126.165 120.570 -0.193 0.000 2.436 33 I HA 0.412 4.582 4.170 0.000 0.000 0.289 33 I C -2.202 173.796 176.117 -0.197 0.000 1.010 33 I CA -1.922 59.264 61.300 -0.190 0.000 1.098 33 I CB 2.478 40.369 38.000 -0.181 0.000 1.266 33 I HN 0.386 nan 8.210 nan 0.000 0.434 34 P HA 0.066 nan 4.420 nan 0.000 0.274 34 P C 0.379 177.579 177.300 -0.167 0.000 1.231 34 P CA -0.062 62.903 63.100 -0.226 0.000 0.790 34 P CB 1.478 32.997 31.700 -0.303 0.000 0.951 35 V N -0.996 118.929 119.914 0.018 0.000 3.548 35 V HA 0.310 4.430 4.120 0.000 0.000 0.279 35 V C 0.442 176.703 176.094 0.279 0.000 1.446 35 V CA 0.249 62.648 62.300 0.165 0.000 1.023 35 V CB -0.432 31.531 31.823 0.233 0.000 0.820 35 V HN 0.197 nan 8.190 nan 0.000 0.438 36 L N 0.990 122.353 121.223 0.234 0.000 2.331 36 L HA 0.850 5.190 4.340 0.000 0.000 0.275 36 L C -0.046 176.957 176.870 0.222 0.000 1.022 36 L CA -0.110 54.884 54.840 0.257 0.000 0.812 36 L CB 1.719 43.916 42.059 0.230 0.000 1.257 36 L HN 0.241 nan 8.230 nan 0.000 0.435 37 S N 0.985 116.771 115.700 0.142 0.000 2.776 37 S HA 0.834 5.304 4.470 0.000 0.000 0.292 37 S C -1.574 173.082 174.600 0.092 0.000 1.187 37 S CA -0.491 57.730 58.200 0.036 0.000 0.834 37 S CB 1.752 64.833 63.200 -0.197 0.000 1.199 37 S HN 0.445 nan 8.310 nan 0.000 0.514 38 F N 0.325 120.214 119.950 -0.101 0.000 2.662 38 F HA 0.893 5.420 4.527 0.000 0.000 0.312 38 F C -1.018 174.660 175.800 -0.205 0.000 1.113 38 F CA -0.821 57.100 58.000 -0.133 0.000 0.951 38 F CB 1.122 40.042 39.000 -0.134 0.000 1.344 38 F HN 0.708 nan 8.300 nan 0.000 0.462 39 E N 1.001 121.203 120.200 0.003 0.000 2.393 39 E HA 0.575 4.925 4.350 0.000 0.000 0.273 39 E C -2.041 174.524 176.600 -0.060 0.000 0.918 39 E CA -0.868 55.476 56.400 -0.093 0.000 0.773 39 E CB 2.749 32.423 29.700 -0.043 0.000 1.275 39 E HN 0.558 nan 8.360 nan 0.000 0.451 40 F N 0.661 120.715 119.950 0.173 0.000 2.399 40 F HA 0.567 5.094 4.527 0.000 0.000 0.328 40 F C 0.039 175.894 175.800 0.091 0.000 1.084 40 F CA -0.689 57.410 58.000 0.165 0.000 1.053 40 F CB 1.222 40.308 39.000 0.143 0.000 1.209 40 F HN 0.206 nan 8.300 nan 0.000 0.502 41 L N 0.200 121.591 121.223 0.280 0.000 2.415 41 L HA 0.350 4.690 4.340 0.000 0.000 0.256 41 L C 0.096 177.038 176.870 0.120 0.000 1.010 41 L CA -1.151 53.773 54.840 0.142 0.000 0.826 41 L CB 2.059 44.156 42.059 0.063 0.000 1.405 41 L HN 0.636 nan 8.230 nan 0.000 0.410 42 S N 0.329 116.082 115.700 0.087 0.000 3.533 42 S HA -0.170 4.300 4.470 0.000 0.000 0.347 42 S C 1.167 175.848 174.600 0.134 0.000 1.101 42 S CA 0.670 58.921 58.200 0.084 0.000 1.009 42 S CB -1.321 61.907 63.200 0.046 0.000 0.916 42 S HN 0.559 nan 8.310 nan 0.000 0.496 43 L N 0.087 121.393 121.223 0.139 0.000 2.046 43 L HA -0.099 4.241 4.340 0.000 0.000 0.208 43 L C -0.256 176.689 176.870 0.125 0.000 1.077 43 L CA 1.690 56.622 54.840 0.154 0.000 0.747 43 L CB -1.743 40.363 42.059 0.079 0.000 0.896 43 L HN 0.281 nan 8.230 nan 0.000 0.432 44 P HA -0.186 nan 4.420 nan 0.000 0.215 44 P C 1.972 179.339 177.300 0.111 0.000 1.157 44 P CA 1.673 64.819 63.100 0.077 0.000 0.868 44 P CB 0.029 31.767 31.700 0.062 0.000 0.788 45 S N -1.731 114.048 115.700 0.130 0.000 2.370 45 S HA -0.194 4.276 4.470 0.000 0.000 0.226 45 S C 1.851 176.595 174.600 0.241 0.000 1.033 45 S CA 0.934 59.229 58.200 0.159 0.000 1.011 45 S CB -1.100 62.179 63.200 0.131 0.000 0.852 45 S HN -0.072 nan 8.310 nan 0.000 0.457 46 F N 2.977 122.953 119.950 0.043 0.000 2.134 46 F HA -0.031 4.496 4.527 0.000 0.000 0.299 46 F C 2.722 178.546 175.800 0.041 0.000 1.097 46 F CA 1.611 59.626 58.000 0.025 0.000 1.264 46 F CB -1.333 37.663 39.000 -0.006 0.000 1.001 46 F HN 0.428 nan 8.300 nan 0.000 0.479 47 S N -0.721 114.997 115.700 0.030 0.000 2.402 47 S HA -0.231 4.239 4.470 0.000 0.000 0.229 47 S C 2.061 176.687 174.600 0.044 0.000 1.021 47 S CA 1.286 59.439 58.200 -0.077 0.000 0.974 47 S CB -0.829 62.336 63.200 -0.058 0.000 0.800 47 S HN 0.635 nan 8.310 nan 0.000 0.484 48 E N 1.248 121.528 120.200 0.133 0.000 2.106 48 E HA -0.127 4.223 4.350 0.000 0.000 0.192 48 E C 2.020 178.812 176.600 0.321 0.000 0.984 48 E CA 0.962 57.488 56.400 0.210 0.000 0.806 48 E CB -0.057 29.774 29.700 0.219 0.000 0.750 48 E HN 0.622 nan 8.360 nan 0.000 0.458 49 K N 0.239 120.842 120.400 0.338 0.000 2.057 49 K HA -0.086 4.234 4.320 0.000 0.000 0.206 49 K C 2.215 179.124 176.600 0.516 0.000 1.050 49 K CA 0.988 57.561 56.287 0.477 0.000 0.935 49 K CB -0.087 32.657 32.500 0.406 0.000 0.715 49 K HN 0.193 nan 8.250 nan 0.000 0.439 50 L N 0.890 122.296 121.223 0.305 0.000 2.275 50 L HA -0.119 4.221 4.340 0.000 0.000 0.215 50 L C 1.948 179.132 176.870 0.523 0.000 1.119 50 L CA 0.743 55.827 54.840 0.408 0.000 0.790 50 L CB -0.186 41.858 42.059 -0.025 0.000 0.919 50 L HN 0.091 nan 8.230 nan 0.000 0.443 51 S N -1.979 113.852 115.700 0.218 0.000 2.561 51 S HA -0.010 4.461 4.470 0.000 0.000 0.225 51 S C 0.545 174.889 174.600 -0.427 0.000 0.977 51 S CA 0.480 58.630 58.200 -0.082 0.000 0.926 51 S CB -0.149 62.914 63.200 -0.228 0.000 0.769 51 S HN 0.382 nan 8.310 nan 0.000 0.533 52 H N 0.402 119.639 119.070 0.279 0.000 2.386 52 H HA 0.242 4.799 4.556 0.000 0.000 0.232 52 H C -2.228 173.156 175.328 0.094 0.000 1.416 52 H CA -1.857 54.283 56.048 0.152 0.000 1.285 52 H CB 0.558 30.407 29.762 0.144 0.000 1.625 52 H HN 0.189 nan 8.280 nan 0.000 0.521 53 P HA -0.120 nan 4.420 nan 0.000 0.222 53 P C 1.092 178.170 177.300 -0.369 0.000 1.147 53 P CA 0.935 63.563 63.100 -0.786 0.000 0.790 53 P CB 0.495 31.372 31.700 -1.372 0.000 0.780 54 E N -0.346 119.744 120.200 -0.184 0.000 2.333 54 E HA -0.142 4.209 4.350 0.000 0.000 0.198 54 E C 0.854 177.365 176.600 -0.149 0.000 1.007 54 E CA 0.676 56.996 56.400 -0.133 0.000 0.845 54 E CB -0.343 29.313 29.700 -0.073 0.000 0.766 54 E HN 0.281 nan 8.360 nan 0.000 0.507 55 D N -1.092 119.172 120.400 -0.228 0.000 2.349 55 D HA 0.033 4.673 4.640 0.000 0.000 0.215 55 D C -0.481 175.447 176.300 -0.621 0.000 1.016 55 D CA 0.593 54.304 54.000 -0.481 0.000 0.870 55 D CB 0.267 40.597 40.800 -0.783 0.000 0.917 55 D HN 0.152 nan 8.370 nan 0.000 0.524 56 Y N -1.743 118.572 120.300 0.025 0.000 2.576 56 Y HA 0.519 5.069 4.550 0.000 0.000 0.346 56 Y C 1.462 177.408 175.900 0.076 0.000 1.018 56 Y CA -1.169 56.996 58.100 0.109 0.000 1.050 56 Y CB 2.054 40.693 38.460 0.299 0.000 1.280 56 Y HN -0.231 nan 8.280 nan 0.000 0.474 57 G N -0.365 108.626 108.800 0.318 0.000 3.088 57 G HA2 0.462 4.422 3.960 0.000 0.000 0.217 57 G HA3 0.462 4.422 3.960 0.000 0.000 0.217 57 G C 0.292 175.356 174.900 0.272 0.000 1.159 57 G CA 0.472 45.707 45.100 0.225 0.000 0.760 57 G HN 1.079 nan 8.290 nan 0.000 0.550 58 G N -1.021 108.023 108.800 0.406 0.000 2.343 58 G HA2 0.351 4.311 3.960 0.000 0.000 0.289 58 G HA3 0.351 4.311 3.960 0.000 0.000 0.289 58 G C -2.005 173.142 174.900 0.412 0.000 1.295 58 G CA -0.944 44.406 45.100 0.416 0.000 0.869 58 G HN 0.314 nan 8.290 nan 0.000 0.522 59 L N -0.218 121.135 121.223 0.217 0.000 2.388 59 L HA 0.760 5.100 4.340 0.000 0.000 0.264 59 L C -0.744 176.122 176.870 -0.005 0.000 0.998 59 L CA -0.974 53.838 54.840 -0.046 0.000 0.817 59 L CB 2.410 44.299 42.059 -0.283 0.000 1.338 59 L HN 0.505 nan 8.230 nan 0.000 0.414 60 I N 1.858 122.351 120.570 -0.127 0.000 2.447 60 I HA 0.390 4.560 4.170 0.000 0.000 0.287 60 I C -1.317 174.737 176.117 -0.106 0.000 1.023 60 I CA -0.234 61.070 61.300 0.007 0.000 1.083 60 I CB 1.734 39.723 38.000 -0.018 0.000 1.245 60 I HN 0.281 nan 8.210 nan 0.000 0.434 61 F N 3.144 123.218 119.950 0.208 0.000 2.493 61 F HA 0.341 4.868 4.527 -0.000 0.000 0.329 61 F C 1.030 176.937 175.800 0.178 0.000 1.126 61 F CA -0.558 57.553 58.000 0.186 0.000 0.937 61 F CB 2.131 41.186 39.000 0.091 0.000 1.146 61 F HN 0.471 nan 8.300 nan 0.000 0.442 62 T N -2.453 112.340 114.554 0.398 0.000 3.040 62 T HA 0.260 4.611 4.350 0.000 0.000 0.266 62 T C 0.125 174.937 174.700 0.186 0.000 1.005 62 T CA -0.162 62.099 62.100 0.268 0.000 0.906 62 T CB 0.254 69.299 68.868 0.295 0.000 1.082 62 T HN 0.436 nan 8.240 nan 0.000 0.531 63 S N 0.925 116.724 115.700 0.166 0.000 2.536 63 S HA 0.547 5.017 4.470 0.000 0.000 0.271 63 S C -2.584 171.985 174.600 -0.051 0.000 1.134 63 S CA -1.220 56.995 58.200 0.026 0.000 0.897 63 S CB 2.061 65.255 63.200 -0.011 0.000 1.094 63 S HN -0.151 nan 8.310 nan 0.000 0.473 64 P HA -0.033 nan 4.420 nan 0.000 0.218 64 P C 1.165 178.350 177.300 -0.193 0.000 1.148 64 P CA 1.030 64.046 63.100 -0.140 0.000 0.822 64 P CB 0.059 31.680 31.700 -0.131 0.000 0.784 65 R N -0.587 119.689 120.500 -0.374 0.000 2.148 65 R HA 0.022 4.362 4.340 0.000 0.000 0.227 65 R C 2.226 178.391 176.300 -0.224 0.000 1.103 65 R CA 1.197 57.023 56.100 -0.457 0.000 0.983 65 R CB -0.724 28.903 30.300 -1.121 0.000 0.874 65 R HN 0.152 nan 8.270 nan 0.000 0.451 66 A N 0.458 123.161 122.820 -0.195 0.000 1.968 66 A HA -0.070 4.250 4.320 0.000 0.000 0.217 66 A C 2.200 179.930 177.584 0.243 0.000 1.169 66 A CA 1.066 53.182 52.037 0.132 0.000 0.638 66 A CB -0.139 19.012 19.000 0.251 0.000 0.812 66 A HN 0.106 nan 8.150 nan 0.000 0.446 67 V N -0.091 119.847 119.914 0.040 0.000 2.488 67 V HA -0.194 3.926 4.120 0.000 0.000 0.246 67 V C 2.232 178.245 176.094 -0.134 0.000 1.046 67 V CA 1.909 64.090 62.300 -0.198 0.000 1.053 67 V CB -0.892 30.659 31.823 -0.454 0.000 0.679 67 V HN 0.598 nan 8.190 nan 0.000 0.458 68 E N 0.894 121.043 120.200 -0.084 0.000 2.110 68 E HA -0.191 4.159 4.350 0.000 0.000 0.193 68 E C 2.331 178.801 176.600 -0.217 0.000 0.988 68 E CA 1.368 57.705 56.400 -0.106 0.000 0.804 68 E CB -0.351 29.373 29.700 0.041 0.000 0.745 68 E HN 0.601 nan 8.360 nan 0.000 0.458 69 A N 1.359 124.132 122.820 -0.079 0.000 1.933 69 A HA -0.100 4.220 4.320 0.000 0.000 0.218 69 A C 2.369 179.985 177.584 0.053 0.000 1.175 69 A CA 1.576 53.565 52.037 -0.080 0.000 0.628 69 A CB -0.588 18.572 19.000 0.266 0.000 0.814 69 A HN 0.297 nan 8.150 nan 0.000 0.444 70 A N 0.052 122.954 122.820 0.136 0.000 1.877 70 A HA -0.183 4.137 4.320 0.000 0.000 0.216 70 A C 1.919 179.263 177.584 -0.400 0.000 1.186 70 A CA 1.658 53.574 52.037 -0.202 0.000 0.620 70 A CB -0.569 18.344 19.000 -0.144 0.000 0.822 70 A HN 0.639 nan 8.150 nan 0.000 0.443 71 E N -0.121 119.876 120.200 -0.338 0.000 2.051 71 E HA -0.160 4.190 4.350 0.000 0.000 0.192 71 E C 2.007 178.427 176.600 -0.301 0.000 0.991 71 E CA 1.201 57.390 56.400 -0.352 0.000 0.799 71 E CB -0.343 29.193 29.700 -0.273 0.000 0.748 71 E HN 0.594 nan 8.360 nan 0.000 0.449 72 L N 1.040 122.089 121.223 -0.289 0.000 2.046 72 L HA -0.216 4.124 4.340 0.000 0.000 0.208 72 L C 3.009 179.749 176.870 -0.217 0.000 1.077 72 L CA 1.330 56.010 54.840 -0.267 0.000 0.747 72 L CB -0.625 41.201 42.059 -0.389 0.000 0.896 72 L HN 0.455 nan 8.230 nan 0.000 0.432 73 C N -0.815 118.352 119.300 -0.221 0.000 2.435 73 C HA -0.065 4.395 4.460 0.000 0.000 0.279 73 C C 2.552 177.424 174.990 -0.197 0.000 1.321 73 C CA -0.035 58.880 59.018 -0.171 0.000 1.752 73 C CB -1.064 26.593 27.740 -0.138 0.000 1.959 73 C HN 0.436 nan 8.230 nan 0.000 0.500 74 L N 0.935 121.989 121.223 -0.281 0.000 2.072 74 L HA -0.065 4.275 4.340 0.000 0.000 0.205 74 L C 3.016 179.791 176.870 -0.158 0.000 1.079 74 L CA 1.948 56.638 54.840 -0.249 0.000 0.752 74 L CB -0.742 41.073 42.059 -0.406 0.000 0.906 74 L HN 0.403 nan 8.230 nan 0.000 0.436 75 E N -0.056 120.045 120.200 -0.165 0.000 2.031 75 E HA -0.276 4.074 4.350 0.000 0.000 0.193 75 E C 2.220 178.772 176.600 -0.079 0.000 0.994 75 E CA 1.289 57.623 56.400 -0.112 0.000 0.800 75 E CB -0.126 29.505 29.700 -0.115 0.000 0.752 75 E HN 0.518 nan 8.360 nan 0.000 0.447 76 Q N 0.161 119.910 119.800 -0.085 0.000 2.226 76 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 76 Q C 0.651 176.629 176.000 -0.036 0.000 0.975 76 Q CA 1.003 56.772 55.803 -0.055 0.000 0.866 76 Q CB 0.006 28.711 28.738 -0.054 0.000 0.915 76 Q HN 0.194 nan 8.270 nan 0.000 0.440 77 N N 0.347 119.022 118.700 -0.042 0.000 2.275 77 N HA 0.041 4.781 4.740 0.000 0.000 0.236 77 N C -0.867 174.636 175.510 -0.012 0.000 1.154 77 N CA -0.139 52.899 53.050 -0.020 0.000 0.866 77 N CB 0.619 39.097 38.487 -0.015 0.000 1.093 77 N HN 0.036 nan 8.380 nan 0.000 0.515 78 N N 1.235 119.924 118.700 -0.018 0.000 2.714 78 N HA -0.185 4.555 4.740 0.000 0.000 0.253 78 N C -0.399 175.115 175.510 0.007 0.000 1.024 78 N CA 0.609 53.656 53.050 -0.006 0.000 0.726 78 N CB -0.449 38.040 38.487 0.003 0.000 0.908 78 N HN 0.252 nan 8.380 nan 0.000 0.542 79 K N -1.089 119.312 120.400 0.002 0.000 2.413 79 K HA 0.220 4.540 4.320 0.000 0.000 0.204 79 K C 1.298 177.950 176.600 0.087 0.000 1.041 79 K CA 0.193 56.505 56.287 0.041 0.000 1.082 79 K CB 0.242 32.762 32.500 0.032 0.000 0.871 79 K HN 0.222 nan 8.250 nan 0.000 0.535 80 T N 1.759 116.339 114.554 0.044 0.000 2.720 80 T HA -0.188 4.162 4.350 0.000 0.000 0.268 80 T C 1.786 176.566 174.700 0.133 0.000 1.037 80 T CA 1.880 64.023 62.100 0.071 0.000 1.144 80 T CB 0.052 68.928 68.868 0.014 0.000 0.864 80 T HN 0.280 nan 8.240 nan 0.000 0.444 81 E N 0.977 121.229 120.200 0.087 0.000 2.046 81 E HA -0.084 4.266 4.350 0.000 0.000 0.190 81 E C 2.297 178.948 176.600 0.084 0.000 0.982 81 E CA 1.168 57.613 56.400 0.075 0.000 0.800 81 E CB -0.382 29.344 29.700 0.043 0.000 0.756 81 E HN 0.415 nan 8.360 nan 0.000 0.449 82 V N -0.867 119.101 119.914 0.090 0.000 2.515 82 V HA -0.154 3.966 4.120 0.000 0.000 0.250 82 V C 2.242 178.400 176.094 0.107 0.000 1.058 82 V CA 1.784 64.128 62.300 0.074 0.000 1.064 82 V CB -1.224 30.634 31.823 0.058 0.000 0.675 82 V HN 0.465 nan 8.190 nan 0.000 0.461 83 W N 1.592 122.892 121.300 0.000 0.000 2.333 83 W HA -0.250 4.410 4.660 0.001 0.000 0.316 83 W C 2.405 178.936 176.519 0.019 0.000 1.215 83 W CA 2.618 59.973 57.345 0.016 0.000 1.278 83 W CB -0.065 29.391 29.460 -0.008 0.000 1.154 83 W HN 0.442 nan 8.180 nan 0.000 0.486 84 E N 0.231 120.499 120.200 0.114 0.000 2.106 84 E HA -0.172 4.178 4.350 0.000 0.000 0.192 84 E C 2.298 178.860 176.600 -0.064 0.000 0.984 84 E CA 1.575 57.980 56.400 0.010 0.000 0.806 84 E CB -0.352 29.394 29.700 0.076 0.000 0.750 84 E HN 0.144 nan 8.360 nan 0.000 0.458 85 R N -1.013 119.463 120.500 -0.039 0.000 2.254 85 R HA 0.114 4.454 4.340 0.000 0.000 0.195 85 R C 1.590 177.845 176.300 -0.075 0.000 0.957 85 R CA 1.046 57.118 56.100 -0.047 0.000 1.024 85 R CB 0.377 30.666 30.300 -0.019 0.000 0.952 85 R HN 0.288 nan 8.270 nan 0.000 0.484 86 S N -1.352 114.285 115.700 -0.104 0.000 3.552 86 S HA 0.092 4.562 4.470 0.000 0.000 0.251 86 S C 1.679 176.165 174.600 -0.190 0.000 1.119 86 S CA -0.424 57.704 58.200 -0.119 0.000 0.830 86 S CB -0.194 62.960 63.200 -0.076 0.000 0.946 86 S HN 0.028 nan 8.310 nan 0.000 0.470 87 L N 2.114 123.208 121.223 -0.214 0.000 2.046 87 L HA 0.021 4.361 4.340 0.000 0.000 0.208 87 L C 2.821 179.389 176.870 -0.504 0.000 1.077 87 L CA 1.826 56.515 54.840 -0.252 0.000 0.747 87 L CB -0.521 41.538 42.059 -0.000 0.000 0.896 87 L HN 0.401 nan 8.230 nan 0.000 0.432 88 K N 0.694 120.532 120.400 -0.935 0.000 2.026 88 K HA -0.264 4.056 4.320 0.000 0.000 0.208 88 K C 2.065 178.465 176.600 -0.334 0.000 1.048 88 K CA 1.856 57.589 56.287 -0.924 0.000 0.929 88 K CB -0.067 31.880 32.500 -0.922 0.000 0.713 88 K HN 0.281 nan 8.250 nan 0.000 0.439 89 E N 0.732 120.779 120.200 -0.256 0.000 2.058 89 E HA -0.232 4.118 4.350 0.000 0.000 0.194 89 E C 1.844 178.374 176.600 -0.117 0.000 0.997 89 E CA 1.651 57.966 56.400 -0.142 0.000 0.801 89 E CB 0.116 29.744 29.700 -0.121 0.000 0.746 89 E HN 0.280 nan 8.360 nan 0.000 0.450 90 K N -0.397 119.902 120.400 -0.168 0.000 2.032 90 K HA -0.179 4.141 4.320 0.000 0.000 0.209 90 K C 1.950 178.434 176.600 -0.193 0.000 1.048 90 K CA 1.804 57.967 56.287 -0.207 0.000 0.927 90 K CB -0.331 31.988 32.500 -0.301 0.000 0.712 90 K HN 0.306 nan 8.250 nan 0.000 0.441 91 W N 1.666 122.908 121.300 -0.096 0.000 2.363 91 W HA -0.101 4.560 4.660 0.000 0.000 0.296 91 W C 1.907 178.414 176.519 -0.019 0.000 1.212 91 W CA 0.312 57.643 57.345 -0.023 0.000 1.260 91 W CB -0.244 29.222 29.460 0.010 0.000 1.131 91 W HN 0.102 nan 8.180 nan 0.000 0.530 92 N N 0.101 118.893 118.700 0.153 0.000 2.453 92 N HA -0.066 4.675 4.740 0.000 0.000 0.183 92 N C 1.484 177.022 175.510 0.047 0.000 1.041 92 N CA 1.281 54.384 53.050 0.087 0.000 0.900 92 N CB -0.456 38.050 38.487 0.032 0.000 0.961 92 N HN 0.091 nan 8.380 nan 0.000 0.443 93 A N -0.125 122.709 122.820 0.023 0.000 2.208 93 A HA 0.063 4.384 4.320 0.000 0.000 0.209 93 A C 0.909 178.504 177.584 0.019 0.000 1.161 93 A CA 0.639 52.677 52.037 0.002 0.000 0.782 93 A CB 0.178 19.161 19.000 -0.030 0.000 0.816 93 A HN 0.107 nan 8.150 nan 0.000 0.477 94 K N -0.760 119.675 120.400 0.058 0.000 2.313 94 K HA 0.534 4.854 4.320 0.000 0.000 0.235 94 K C -0.497 176.142 176.600 0.065 0.000 1.035 94 K CA -0.665 55.669 56.287 0.079 0.000 0.868 94 K CB 1.536 34.109 32.500 0.123 0.000 1.232 94 K HN 0.080 nan 8.250 nan 0.000 0.459 95 S N 0.847 116.561 115.700 0.023 0.000 2.531 95 S HA 0.177 4.647 4.470 0.000 0.000 0.279 95 S C -0.498 173.968 174.600 -0.223 0.000 1.305 95 S CA -0.707 57.375 58.200 -0.196 0.000 1.058 95 S CB 0.515 63.530 63.200 -0.308 0.000 0.899 95 S HN 0.245 nan 8.310 nan 0.000 0.493 96 V N 4.583 124.322 119.914 -0.291 0.000 2.376 96 V HA 0.334 4.454 4.120 0.000 0.000 0.287 96 V C -1.069 174.892 176.094 -0.222 0.000 1.015 96 V CA -0.699 61.529 62.300 -0.121 0.000 0.834 96 V CB 0.138 32.004 31.823 0.071 0.000 1.001 96 V HN 0.808 nan 8.190 nan 0.000 0.428 97 Y N 3.165 123.522 120.300 0.095 0.000 2.342 97 Y HA 0.729 5.280 4.550 0.000 0.000 0.334 97 Y C 0.137 176.087 175.900 0.083 0.000 1.067 97 Y CA -0.843 57.279 58.100 0.036 0.000 1.128 97 Y CB 2.043 40.503 38.460 -0.000 0.000 1.200 97 Y HN 0.378 nan 8.280 nan 0.000 0.464 98 V N 3.684 123.711 119.914 0.188 0.000 2.760 98 V HA 0.482 4.602 4.120 0.000 0.000 0.309 98 V C -0.965 175.183 176.094 0.090 0.000 1.077 98 V CA -0.946 61.451 62.300 0.161 0.000 0.910 98 V CB 2.001 33.891 31.823 0.112 0.000 1.008 98 V HN 0.472 nan 8.190 nan 0.000 0.424 99 V N 2.758 122.731 119.914 0.099 0.000 2.487 99 V HA 0.985 5.105 4.120 0.000 0.000 0.298 99 V C 0.385 176.514 176.094 0.058 0.000 1.028 99 V CA 0.334 62.670 62.300 0.060 0.000 0.860 99 V CB 1.227 33.087 31.823 0.061 0.000 0.991 99 V HN 1.470 nan 8.190 nan 0.000 0.427 100 G N 4.167 112.986 108.800 0.033 0.000 2.770 100 G HA2 -0.137 3.823 3.960 0.000 0.000 0.686 100 G HA3 -0.137 3.823 3.960 0.000 0.000 0.686 100 G C -0.025 174.880 174.900 0.008 0.000 1.180 100 G CA -0.281 44.832 45.100 0.021 0.000 0.767 100 G HN 0.543 nan 8.290 nan 0.000 0.646 101 N N 0.574 119.275 118.700 0.001 0.000 2.207 101 N HA -0.044 4.696 4.740 0.000 0.000 0.182 101 N C 2.778 178.278 175.510 -0.017 0.000 1.020 101 N CA 1.622 54.668 53.050 -0.006 0.000 0.858 101 N CB -0.249 38.235 38.487 -0.004 0.000 0.991 101 N HN 0.947 nan 8.380 nan 0.000 0.427 102 A N 1.032 123.840 122.820 -0.020 0.000 1.883 102 A HA -0.150 4.170 4.320 0.000 0.000 0.217 102 A C 2.373 179.927 177.584 -0.049 0.000 1.186 102 A CA 2.125 54.142 52.037 -0.034 0.000 0.624 102 A CB -1.172 17.806 19.000 -0.036 0.000 0.822 102 A HN 0.302 nan 8.150 nan 0.000 0.444 103 T N 0.472 115.002 114.554 -0.041 0.000 2.684 103 T HA -0.088 4.262 4.350 0.000 0.000 0.267 103 T C 2.209 176.864 174.700 -0.075 0.000 1.036 103 T CA 1.845 63.913 62.100 -0.054 0.000 1.148 103 T CB -0.556 68.317 68.868 0.008 0.000 0.863 103 T HN 0.631 nan 8.240 nan 0.000 0.436 104 A N 1.039 123.836 122.820 -0.038 0.000 1.933 104 A HA -0.088 4.232 4.320 0.000 0.000 0.218 104 A C 2.577 180.129 177.584 -0.053 0.000 1.175 104 A CA 2.071 54.087 52.037 -0.036 0.000 0.628 104 A CB -1.058 17.934 19.000 -0.014 0.000 0.814 104 A HN 0.456 nan 8.150 nan 0.000 0.444 105 S N -0.389 115.281 115.700 -0.050 0.000 2.368 105 S HA -0.111 4.359 4.470 0.000 0.000 0.225 105 S C 1.931 176.485 174.600 -0.076 0.000 1.030 105 S CA 1.523 59.692 58.200 -0.051 0.000 0.999 105 S CB -0.472 62.703 63.200 -0.042 0.000 0.844 105 S HN 0.499 nan 8.310 nan 0.000 0.459 106 L N 0.943 122.101 121.223 -0.108 0.000 2.093 106 L HA -0.023 4.317 4.340 0.000 0.000 0.208 106 L C 2.499 179.249 176.870 -0.199 0.000 1.085 106 L CA 0.883 55.633 54.840 -0.150 0.000 0.755 106 L CB -0.738 41.215 42.059 -0.177 0.000 0.904 106 L HN 0.238 nan 8.230 nan 0.000 0.435 107 V N -0.925 118.849 119.914 -0.234 0.000 2.407 107 V HA -0.284 3.836 4.120 0.000 0.000 0.248 107 V C 2.701 178.734 176.094 -0.101 0.000 1.055 107 V CA 1.914 64.061 62.300 -0.256 0.000 1.049 107 V CB -0.340 31.355 31.823 -0.213 0.000 0.662 107 V HN 0.370 nan 8.190 nan 0.000 0.455 108 S N -0.505 115.155 115.700 -0.067 0.000 2.353 108 S HA -0.250 4.220 4.470 0.000 0.000 0.222 108 S C 2.043 176.633 174.600 -0.016 0.000 1.035 108 S CA 1.903 60.088 58.200 -0.025 0.000 1.025 108 S CB -0.207 62.978 63.200 -0.025 0.000 0.902 108 S HN 0.618 nan 8.310 nan 0.000 0.440 109 K N 0.943 121.318 120.400 -0.041 0.000 2.209 109 K HA -0.040 4.280 4.320 0.000 0.000 0.204 109 K C 1.847 178.436 176.600 -0.020 0.000 1.048 109 K CA 1.474 57.741 56.287 -0.034 0.000 0.940 109 K CB -0.327 32.139 32.500 -0.057 0.000 0.729 109 K HN 0.672 nan 8.250 nan 0.000 0.451 110 I N -3.654 116.896 120.570 -0.033 0.000 3.684 110 I HA 0.233 4.403 4.170 0.000 0.000 0.304 110 I C 0.915 177.180 176.117 0.246 0.000 1.278 110 I CA 0.544 61.853 61.300 0.014 0.000 1.272 110 I CB 0.297 38.210 38.000 -0.144 0.000 1.029 110 I HN 0.182 nan 8.210 nan 0.000 0.458 111 G N 1.553 110.449 108.800 0.160 0.000 2.179 111 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 111 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 111 G C -0.031 174.950 174.900 0.135 0.000 0.990 111 G CA -0.058 45.140 45.100 0.164 0.000 0.646 111 G HN 0.343 nan 8.290 nan 0.000 0.517 112 L N 1.836 123.146 121.223 0.145 0.000 2.292 112 L HA 0.369 4.709 4.340 0.000 0.000 0.284 112 L C -0.279 176.633 176.870 0.069 0.000 1.065 112 L CA -0.790 54.127 54.840 0.127 0.000 0.806 112 L CB 0.908 43.074 42.059 0.178 0.000 1.175 112 L HN 0.081 nan 8.230 nan 0.000 0.431 113 D N 4.202 124.635 120.400 0.055 0.000 2.374 113 D HA 0.243 4.883 4.640 0.000 0.000 0.240 113 D C 0.340 176.655 176.300 0.025 0.000 1.229 113 D CA 0.248 54.267 54.000 0.031 0.000 0.895 113 D CB 0.868 41.682 40.800 0.023 0.000 1.046 113 D HN 0.732 nan 8.370 nan 0.000 0.498 114 T N 1.483 116.049 114.554 0.020 0.000 3.932 114 T HA -0.213 4.137 4.350 0.000 0.000 0.138 114 T C 0.122 174.824 174.700 0.004 0.000 1.787 114 T CA -0.421 61.685 62.100 0.010 0.000 1.152 114 T CB -0.840 68.034 68.868 0.009 0.000 2.600 114 T HN 0.673 nan 8.240 nan 0.000 0.226 115 E N 1.825 122.027 120.200 0.003 0.000 2.202 115 E HA -0.034 4.316 4.350 0.000 0.000 0.214 115 E C 0.671 177.271 176.600 -0.000 0.000 1.303 115 E CA 0.777 57.179 56.400 0.003 0.000 0.714 115 E CB -2.176 27.528 29.700 0.007 0.000 1.130 115 E HN 1.645 nan 8.360 nan 0.000 0.356 116 G N 0.968 109.767 108.800 -0.003 0.000 2.915 116 G HA2 -0.368 3.592 3.960 0.000 0.000 0.291 116 G HA3 -0.368 3.592 3.960 0.000 0.000 0.291 116 G C 0.315 175.211 174.900 -0.006 0.000 1.445 116 G CA 0.276 45.373 45.100 -0.004 0.000 0.938 116 G HN 0.658 nan 8.290 nan 0.000 0.556 117 E N -1.825 118.372 120.200 -0.004 0.000 2.570 117 E HA 0.344 4.694 4.350 0.000 0.000 0.263 117 E C 0.260 176.840 176.600 -0.033 0.000 1.390 117 E CA 0.650 57.045 56.400 -0.008 0.000 1.115 117 E CB 0.164 29.864 29.700 0.001 0.000 0.970 117 E HN 1.172 nan 8.360 nan 0.000 0.545 118 T N -0.802 113.716 114.554 -0.061 0.000 4.924 118 T HA 0.108 4.458 4.350 0.000 0.000 0.145 118 T C -1.574 173.013 174.700 -0.190 0.000 0.507 118 T CA -0.250 61.793 62.100 -0.094 0.000 0.632 118 T CB -1.408 67.421 68.868 -0.065 0.000 0.916 118 T HN 0.652 nan 8.240 nan 0.000 0.353 119 C N -0.210 119.046 119.300 -0.074 0.000 3.181 119 C HA 0.660 5.121 4.460 0.000 0.000 0.362 119 C C 1.793 176.779 174.990 -0.007 0.000 1.125 119 C CA -0.445 58.551 59.018 -0.037 0.000 1.265 119 C CB 1.301 29.015 27.740 -0.043 0.000 1.632 119 C HN 0.704 nan 8.230 nan 0.000 0.525 120 G N 1.342 110.144 108.800 0.005 0.000 2.551 120 G HA2 0.165 4.125 3.960 0.000 0.000 0.216 120 G HA3 0.165 4.125 3.960 0.000 0.000 0.216 120 G C 0.292 175.201 174.900 0.016 0.000 1.137 120 G CA 0.896 46.003 45.100 0.012 0.000 0.798 120 G HN 0.903 nan 8.290 nan 0.000 0.536 121 N N -2.259 116.450 118.700 0.014 0.000 2.934 121 N HA 0.483 5.223 4.740 0.000 0.000 0.253 121 N C 0.754 176.269 175.510 0.009 0.000 1.466 121 N CA -0.074 52.987 53.050 0.018 0.000 0.858 121 N CB 0.907 39.406 38.487 0.020 0.000 1.459 121 N HN -0.070 nan 8.380 nan 0.000 0.532 122 A N 0.091 122.916 122.820 0.010 0.000 1.929 122 A HA -0.037 4.283 4.320 0.000 0.000 0.216 122 A C 1.521 179.089 177.584 -0.027 0.000 1.176 122 A CA 1.542 53.571 52.037 -0.014 0.000 0.628 122 A CB -0.839 18.159 19.000 -0.004 0.000 0.816 122 A HN 0.767 nan 8.150 nan 0.000 0.444 123 E N 0.145 120.339 120.200 -0.009 0.000 2.058 123 E HA -0.200 4.150 4.350 0.000 0.000 0.194 123 E C 1.975 178.573 176.600 -0.004 0.000 0.997 123 E CA 1.759 58.154 56.400 -0.008 0.000 0.801 123 E CB -0.206 29.495 29.700 0.002 0.000 0.746 123 E HN 0.536 nan 8.360 nan 0.000 0.450 124 K N -0.058 120.346 120.400 0.007 0.000 2.097 124 K HA -0.050 4.270 4.320 0.000 0.000 0.205 124 K C 1.875 178.496 176.600 0.036 0.000 1.050 124 K CA 0.419 56.722 56.287 0.026 0.000 0.938 124 K CB -0.249 32.269 32.500 0.029 0.000 0.718 124 K HN 0.046 nan 8.250 nan 0.000 0.442 125 L N 0.323 121.543 121.223 -0.005 0.000 2.017 125 L HA -0.114 4.227 4.340 0.000 0.000 0.208 125 L C 2.002 178.844 176.870 -0.047 0.000 1.073 125 L CA 2.090 56.908 54.840 -0.037 0.000 0.745 125 L CB -0.813 41.195 42.059 -0.084 0.000 0.894 125 L HN 0.184 nan 8.230 nan 0.000 0.432 126 A N -0.955 121.824 122.820 -0.068 0.000 1.908 126 A HA -0.261 4.059 4.320 0.000 0.000 0.218 126 A C 2.217 179.777 177.584 -0.041 0.000 1.181 126 A CA 1.899 53.886 52.037 -0.083 0.000 0.627 126 A CB -0.726 18.228 19.000 -0.076 0.000 0.818 126 A HN 0.596 nan 8.150 nan 0.000 0.445 127 E N -1.624 118.573 120.200 -0.005 0.000 2.049 127 E HA -0.258 4.092 4.350 0.000 0.000 0.198 127 E C 1.885 178.499 176.600 0.023 0.000 1.007 127 E CA 1.729 58.133 56.400 0.008 0.000 0.809 127 E CB -0.354 29.362 29.700 0.026 0.000 0.749 127 E HN 0.765 nan 8.360 nan 0.000 0.450 128 Y N 1.007 121.270 120.300 -0.062 0.000 2.114 128 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 128 Y C 2.001 177.849 175.900 -0.086 0.000 1.165 128 Y CA 1.739 59.810 58.100 -0.048 0.000 1.148 128 Y CB -0.057 38.388 38.460 -0.025 0.000 0.972 128 Y HN 0.013 nan 8.280 nan 0.000 0.504 129 I N -1.262 119.334 120.570 0.044 0.000 2.163 129 I HA -0.343 3.827 4.170 0.000 0.000 0.240 129 I C 2.394 178.450 176.117 -0.101 0.000 1.081 129 I CA 1.199 62.429 61.300 -0.116 0.000 1.353 129 I CB -0.638 37.181 38.000 -0.302 0.000 1.054 129 I HN 0.309 nan 8.210 nan 0.000 0.407 130 C N 0.465 119.715 119.300 -0.083 0.000 2.435 130 C HA -0.098 4.362 4.460 0.000 0.000 0.279 130 C C 3.076 178.028 174.990 -0.063 0.000 1.321 130 C CA 1.234 60.214 59.018 -0.064 0.000 1.752 130 C CB -1.181 26.528 27.740 -0.052 0.000 1.959 130 C HN 0.634 nan 8.230 nan 0.000 0.500 131 S N -0.156 115.495 115.700 -0.082 0.000 2.607 131 S HA 0.112 4.582 4.470 0.000 0.000 0.224 131 S C 0.583 175.120 174.600 -0.106 0.000 0.969 131 S CA 0.280 58.428 58.200 -0.086 0.000 0.927 131 S CB -0.104 63.040 63.200 -0.093 0.000 0.772 131 S HN 0.627 nan 8.310 nan 0.000 0.533 132 R N 0.459 120.890 120.500 -0.115 0.000 2.892 132 R HA 0.465 4.805 4.340 0.000 0.000 0.265 132 R C -0.679 175.597 176.300 -0.040 0.000 1.025 132 R CA -0.819 55.222 56.100 -0.098 0.000 0.982 132 R CB 1.021 31.232 30.300 -0.149 0.000 1.185 132 R HN 0.312 nan 8.270 nan 0.000 0.484 133 E N 0.872 121.062 120.200 -0.017 0.000 2.398 133 E HA 0.052 4.402 4.350 0.000 0.000 0.263 133 E C -0.433 176.189 176.600 0.037 0.000 1.046 133 E CA 0.215 56.620 56.400 0.008 0.000 0.908 133 E CB 0.895 30.602 29.700 0.012 0.000 0.963 133 E HN 0.517 nan 8.360 nan 0.000 0.431 134 S N 0.984 116.709 115.700 0.041 0.000 2.638 134 S HA 0.467 4.937 4.470 0.000 0.000 0.302 134 S C -0.266 174.375 174.600 0.067 0.000 1.096 134 S CA -1.029 57.212 58.200 0.068 0.000 0.953 134 S CB 1.838 65.068 63.200 0.050 0.000 1.107 134 S HN 0.388 nan 8.310 nan 0.000 0.503 135 S N 0.062 115.815 115.700 0.089 0.000 2.632 135 S HA 0.548 5.018 4.470 0.000 0.000 0.267 135 S C 1.316 175.952 174.600 0.061 0.000 1.276 135 S CA -0.220 58.025 58.200 0.076 0.000 0.998 135 S CB 0.613 63.872 63.200 0.098 0.000 0.953 135 S HN 1.291 nan 8.310 nan 0.000 0.547 136 A N 3.009 125.855 122.820 0.045 0.000 2.014 136 A HA 0.251 4.571 4.320 0.000 0.000 0.218 136 A C 0.837 178.446 177.584 0.042 0.000 1.163 136 A CA 0.589 52.647 52.037 0.035 0.000 0.652 136 A CB -0.664 18.348 19.000 0.019 0.000 0.808 136 A HN 0.748 nan 8.150 nan 0.000 0.449 137 L N 1.148 122.403 121.223 0.054 0.000 2.375 137 L HA 0.303 4.643 4.340 0.000 0.000 0.271 137 L C -2.123 174.822 176.870 0.126 0.000 1.107 137 L CA -2.283 52.595 54.840 0.063 0.000 0.806 137 L CB 0.778 42.862 42.059 0.043 0.000 1.146 137 L HN 0.072 nan 8.230 nan 0.000 0.447 138 P HA 0.096 nan 4.420 nan 0.000 0.271 138 P C -0.822 176.673 177.300 0.325 0.000 1.216 138 P CA -0.191 63.038 63.100 0.216 0.000 0.776 138 P CB 0.691 32.528 31.700 0.229 0.000 0.881 139 L N 2.746 124.118 121.223 0.247 0.000 2.380 139 L HA 0.182 4.522 4.340 0.000 0.000 0.273 139 L C 0.907 177.904 176.870 0.211 0.000 1.138 139 L CA -0.848 54.143 54.840 0.251 0.000 0.832 139 L CB 0.244 42.415 42.059 0.187 0.000 1.124 139 L HN 0.295 nan 8.230 nan 0.000 0.454 140 L N 4.265 125.562 121.223 0.122 0.000 2.290 140 L HA 0.302 4.642 4.340 0.000 0.000 0.284 140 L C -0.778 176.081 176.870 -0.017 0.000 1.078 140 L CA 0.365 55.156 54.840 -0.082 0.000 0.815 140 L CB 0.628 42.423 42.059 -0.440 0.000 1.162 140 L HN 0.355 nan 8.230 nan 0.000 0.435 141 F N 8.379 128.219 119.950 -0.183 0.000 2.552 141 F HA 0.587 5.114 4.527 0.000 0.000 0.369 141 F C -2.471 173.181 175.800 -0.248 0.000 1.112 141 F CA -3.232 54.646 58.000 -0.202 0.000 1.129 141 F CB 0.615 39.552 39.000 -0.106 0.000 1.360 141 F HN 0.396 nan 8.300 nan 0.000 0.473 142 P HA 0.225 nan 4.420 nan 0.000 0.271 142 P C -0.428 176.466 177.300 -0.677 0.000 1.233 142 P CA 0.220 62.918 63.100 -0.670 0.000 0.764 142 P CB 0.670 31.903 31.700 -0.778 0.000 0.825 143 C N 1.662 120.538 119.300 -0.706 0.000 3.321 143 C HA 0.934 5.394 4.460 0.000 0.000 0.363 143 C C 0.881 175.501 174.990 -0.615 0.000 1.705 143 C CA -0.393 58.177 59.018 -0.747 0.000 1.298 143 C CB 1.439 28.326 27.740 -1.423 0.000 2.086 143 C HN 0.554 nan 8.230 nan 0.000 0.438 144 G N -0.073 108.276 108.800 -0.752 0.000 2.574 144 G HA2 0.408 4.368 3.960 0.000 0.000 0.248 144 G HA3 0.408 4.368 3.960 0.000 0.000 0.248 144 G C -0.483 174.092 174.900 -0.541 0.000 1.422 144 G CA -0.623 43.818 45.100 -1.098 0.000 1.051 144 G HN 1.124 nan 8.290 nan 0.000 0.560 145 N N -0.874 117.591 118.700 -0.392 0.000 2.412 145 N HA 0.003 4.743 4.740 0.000 0.000 0.258 145 N C 1.449 176.865 175.510 -0.156 0.000 1.236 145 N CA -0.355 52.567 53.050 -0.214 0.000 0.882 145 N CB 0.621 39.029 38.487 -0.133 0.000 1.066 145 N HN 0.234 nan 8.380 nan 0.000 0.465 146 L N 4.223 125.374 121.223 -0.120 0.000 2.083 146 L HA -0.111 4.230 4.340 0.000 0.000 0.209 146 L C 1.769 178.616 176.870 -0.038 0.000 1.083 146 L CA 1.752 56.547 54.840 -0.075 0.000 0.752 146 L CB -0.393 41.633 42.059 -0.055 0.000 0.899 146 L HN 0.658 nan 8.230 nan 0.000 0.433 147 K N -0.987 119.390 120.400 -0.038 0.000 2.211 147 K HA -0.148 4.172 4.320 0.000 0.000 0.204 147 K C 1.759 178.350 176.600 -0.016 0.000 1.047 147 K CA 1.347 57.621 56.287 -0.022 0.000 0.935 147 K CB -0.112 32.375 32.500 -0.022 0.000 0.728 147 K HN 0.258 nan 8.250 nan 0.000 0.452 148 R N 0.375 120.861 120.500 -0.024 0.000 2.362 148 R HA 0.097 4.437 4.340 0.000 0.000 0.227 148 R C -0.339 175.967 176.300 0.011 0.000 0.905 148 R CA 0.037 56.131 56.100 -0.010 0.000 1.067 148 R CB 0.552 30.841 30.300 -0.018 0.000 1.078 148 R HN 0.047 nan 8.270 nan 0.000 0.516 149 E N 1.001 121.215 120.200 0.023 0.000 2.197 149 E HA 0.093 4.443 4.350 0.000 0.000 0.281 149 E C 0.750 177.398 176.600 0.080 0.000 0.995 149 E CA -0.175 56.277 56.400 0.086 0.000 0.808 149 E CB 1.714 31.502 29.700 0.146 0.000 1.093 149 E HN 0.186 nan 8.360 nan 0.000 0.394 150 I N -0.666 119.948 120.570 0.072 0.000 3.854 150 I HA 0.024 4.195 4.170 0.000 0.000 0.312 150 I C 1.512 177.635 176.117 0.009 0.000 1.273 150 I CA -0.165 61.155 61.300 0.033 0.000 1.298 150 I CB 0.101 38.111 38.000 0.018 0.000 1.071 150 I HN 0.234 nan 8.210 nan 0.000 0.428 151 L N 2.470 123.691 121.223 -0.004 0.000 2.046 151 L HA 0.040 4.380 4.340 0.000 0.000 0.208 151 L C -0.322 176.490 176.870 -0.097 0.000 1.077 151 L CA 2.245 57.010 54.840 -0.126 0.000 0.747 151 L CB -1.880 39.948 42.059 -0.385 0.000 0.896 151 L HN 0.154 nan 8.230 nan 0.000 0.432 152 P HA -0.200 nan 4.420 nan 0.000 0.215 152 P C 1.483 178.786 177.300 0.004 0.000 1.157 152 P CA 1.761 64.877 63.100 0.027 0.000 0.874 152 P CB -0.003 31.753 31.700 0.093 0.000 0.790 153 K N -0.334 120.069 120.400 0.006 0.000 2.026 153 K HA -0.069 4.251 4.320 0.000 0.000 0.208 153 K C 2.253 178.844 176.600 -0.015 0.000 1.048 153 K CA 1.570 57.856 56.287 -0.001 0.000 0.929 153 K CB -0.878 31.623 32.500 0.002 0.000 0.713 153 K HN 0.016 nan 8.250 nan 0.000 0.439 154 A N 1.423 124.227 122.820 -0.027 0.000 1.940 154 A HA -0.133 4.187 4.320 0.000 0.000 0.219 154 A C 2.132 179.688 177.584 -0.046 0.000 1.176 154 A CA 1.349 53.363 52.037 -0.038 0.000 0.631 154 A CB -0.603 18.368 19.000 -0.049 0.000 0.814 154 A HN 0.157 nan 8.150 nan 0.000 0.446 155 L N -1.553 119.635 121.223 -0.059 0.000 2.068 155 L HA -0.076 4.264 4.340 0.000 0.000 0.204 155 L C 2.566 179.418 176.870 -0.029 0.000 1.076 155 L CA 1.542 56.347 54.840 -0.058 0.000 0.753 155 L CB -0.445 41.565 42.059 -0.082 0.000 0.910 155 L HN 0.269 nan 8.230 nan 0.000 0.439 156 K N 0.699 121.089 120.400 -0.016 0.000 2.057 156 K HA -0.192 4.128 4.320 0.000 0.000 0.207 156 K C 1.632 178.229 176.600 -0.005 0.000 1.049 156 K CA 1.530 57.816 56.287 -0.002 0.000 0.931 156 K CB -0.256 32.248 32.500 0.007 0.000 0.714 156 K HN 0.124 nan 8.250 nan 0.000 0.440 157 D N 0.235 120.630 120.400 -0.009 0.000 2.228 157 D HA -0.137 4.503 4.640 0.000 0.000 0.203 157 D C 0.851 177.144 176.300 -0.011 0.000 0.988 157 D CA 1.203 55.197 54.000 -0.009 0.000 0.864 157 D CB 0.076 40.870 40.800 -0.011 0.000 0.928 157 D HN 0.235 nan 8.370 nan 0.000 0.469 158 K N -0.930 119.460 120.400 -0.016 0.000 2.437 158 K HA 0.285 4.605 4.320 0.000 0.000 0.205 158 K C 0.747 177.339 176.600 -0.013 0.000 1.026 158 K CA 0.208 56.485 56.287 -0.017 0.000 1.153 158 K CB 0.957 33.442 32.500 -0.026 0.000 0.863 158 K HN 0.076 nan 8.250 nan 0.000 0.502 159 G N 1.538 110.334 108.800 -0.007 0.000 2.147 159 G HA2 -0.206 3.754 3.960 0.000 0.000 0.244 159 G HA3 -0.206 3.754 3.960 0.000 0.000 0.244 159 G C -0.025 174.877 174.900 0.003 0.000 1.005 159 G CA -0.317 44.783 45.100 -0.001 0.000 0.713 159 G HN 0.181 nan 8.290 nan 0.000 0.515 160 I N 1.162 121.731 120.570 -0.001 0.000 2.331 160 I HA 0.593 4.763 4.170 0.000 0.000 0.292 160 I C 0.991 177.121 176.117 0.020 0.000 0.998 160 I CA -0.826 60.477 61.300 0.006 0.000 1.267 160 I CB 0.929 38.920 38.000 -0.016 0.000 1.386 160 I HN 0.329 nan 8.210 nan 0.000 0.476 161 A N 8.513 131.358 122.820 0.040 0.000 2.401 161 A HA 0.592 4.912 4.320 0.000 0.000 0.259 161 A C -0.064 177.569 177.584 0.082 0.000 1.103 161 A CA -0.166 51.906 52.037 0.059 0.000 0.789 161 A CB 0.700 19.739 19.000 0.065 0.000 1.035 161 A HN 0.837 nan 8.150 nan 0.000 0.491 162 M N 2.128 121.782 119.600 0.090 0.000 2.470 162 M HA 0.398 4.878 4.480 0.000 0.000 0.285 162 M C -1.650 174.736 176.300 0.144 0.000 1.213 162 M CA -0.236 55.134 55.300 0.116 0.000 0.901 162 M CB 2.090 34.730 32.600 0.066 0.000 1.718 162 M HN 0.847 nan 8.290 nan 0.000 0.469 163 E N 2.622 122.934 120.200 0.187 0.000 2.191 163 E HA 0.445 4.796 4.350 0.000 0.000 0.263 163 E C -1.275 175.408 176.600 0.139 0.000 0.881 163 E CA -0.285 56.223 56.400 0.180 0.000 0.757 163 E CB 1.674 31.541 29.700 0.279 0.000 1.147 163 E HN 0.716 nan 8.360 nan 0.000 0.414 164 S N 4.584 120.347 115.700 0.105 0.000 2.565 164 S HA 0.613 5.083 4.470 0.000 0.000 0.290 164 S C -0.244 174.311 174.600 -0.075 0.000 1.150 164 S CA -0.820 57.404 58.200 0.040 0.000 1.058 164 S CB 1.116 64.368 63.200 0.087 0.000 1.032 164 S HN 0.593 nan 8.310 nan 0.000 0.510 165 I N 2.133 122.572 120.570 -0.219 0.000 2.512 165 I HA 0.335 4.505 4.170 0.000 0.000 0.287 165 I C -0.875 175.045 176.117 -0.329 0.000 1.069 165 I CA -0.316 60.849 61.300 -0.226 0.000 1.056 165 I CB 1.990 39.863 38.000 -0.210 0.000 1.229 165 I HN 0.710 nan 8.210 nan 0.000 0.429 166 T N 7.181 121.588 114.554 -0.245 0.000 2.738 166 T HA 0.165 4.516 4.350 0.000 0.000 0.293 166 T C 1.008 175.589 174.700 -0.198 0.000 0.913 166 T CA -0.233 61.707 62.100 -0.267 0.000 1.103 166 T CB 0.637 69.379 68.868 -0.210 0.000 0.880 166 T HN 0.544 nan 8.240 nan 0.000 0.526 167 V N 1.783 121.587 119.914 -0.183 0.000 3.605 167 V HA 0.453 4.574 4.120 0.000 0.000 0.284 167 V C -0.130 176.114 176.094 0.249 0.000 1.386 167 V CA -0.109 62.191 62.300 0.001 0.000 1.053 167 V CB -1.042 30.717 31.823 -0.106 0.000 0.857 167 V HN 0.817 nan 8.190 nan 0.000 0.436 168 Y N -0.160 120.126 120.300 -0.024 0.000 2.656 168 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 168 Y C -1.165 174.687 175.900 -0.080 0.000 1.179 168 Y CA -0.974 57.096 58.100 -0.049 0.000 1.050 168 Y CB 1.128 39.507 38.460 -0.135 0.000 1.308 168 Y HN 0.359 nan 8.280 nan 0.000 0.456 169 Q N 0.080 119.852 119.800 -0.046 0.000 2.594 169 Q HA 0.455 4.795 4.340 0.000 0.000 0.278 169 Q C -1.828 174.224 176.000 0.085 0.000 0.961 169 Q CA -1.065 54.668 55.803 -0.117 0.000 0.844 169 Q CB 1.825 30.476 28.738 -0.144 0.000 1.475 169 Q HN 0.720 nan 8.270 nan 0.000 0.389 170 T N 1.556 116.169 114.554 0.100 0.000 2.901 170 T HA 0.486 4.836 4.350 0.000 0.000 0.301 170 T C 0.096 174.866 174.700 0.117 0.000 1.012 170 T CA -0.048 62.148 62.100 0.160 0.000 1.135 170 T CB 0.713 69.687 68.868 0.177 0.000 0.936 170 T HN 0.579 nan 8.240 nan 0.000 0.539 171 V N -0.147 119.797 119.914 0.050 0.000 3.160 171 V HA 0.943 5.063 4.120 0.000 0.000 0.310 171 V C 0.012 175.877 176.094 -0.382 0.000 1.181 171 V CA -1.853 60.370 62.300 -0.129 0.000 1.047 171 V CB 1.302 33.038 31.823 -0.146 0.000 1.068 171 V HN 0.998 nan 8.190 nan 0.000 0.441 172 A N 1.251 123.486 122.820 -0.975 0.000 2.567 172 A HA 0.182 4.502 4.320 0.000 0.000 0.240 172 A C 0.430 177.831 177.584 -0.305 0.000 1.053 172 A CA 0.149 51.584 52.037 -1.004 0.000 0.755 172 A CB -0.651 17.836 19.000 -0.855 0.000 0.978 172 A HN 1.189 nan 8.150 nan 0.000 0.507 173 H N 5.262 124.228 119.070 -0.173 0.000 3.046 173 H HA 0.066 4.622 4.556 0.000 0.000 0.303 173 H C -1.477 173.795 175.328 -0.094 0.000 1.002 173 H CA -1.088 54.902 56.048 -0.096 0.000 1.460 173 H CB 1.038 30.778 29.762 -0.036 0.000 1.493 173 H HN 0.425 nan 8.280 nan 0.000 0.559 174 P HA -0.039 nan 4.420 nan 0.000 0.230 174 P C 1.174 178.483 177.300 0.014 0.000 1.158 174 P CA 0.949 63.985 63.100 -0.106 0.000 0.769 174 P CB 0.066 31.658 31.700 -0.179 0.000 0.807 175 G N -0.428 108.517 108.800 0.242 0.000 2.985 175 G HA2 -0.016 3.944 3.960 0.000 0.000 0.209 175 G HA3 -0.016 3.944 3.960 0.000 0.000 0.209 175 G C 1.415 176.363 174.900 0.081 0.000 1.165 175 G CA -0.175 45.044 45.100 0.199 0.000 0.776 175 G HN 0.193 nan 8.290 nan 0.000 0.541 176 I N 0.198 120.815 120.570 0.079 0.000 2.118 176 I HA -0.338 3.832 4.170 0.000 0.000 0.241 176 I C 2.807 178.830 176.117 -0.156 0.000 1.070 176 I CA 1.809 63.098 61.300 -0.017 0.000 1.327 176 I CB -0.159 37.886 38.000 0.075 0.000 1.034 176 I HN 0.259 nan 8.210 nan 0.000 0.405 177 Q N 0.692 120.267 119.800 -0.374 0.000 2.020 177 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 177 Q C 2.245 178.128 176.000 -0.195 0.000 0.982 177 Q CA 2.073 57.569 55.803 -0.512 0.000 0.838 177 Q CB -0.342 28.025 28.738 -0.618 0.000 0.899 177 Q HN 0.583 nan 8.270 nan 0.000 0.423 178 G N 0.452 109.182 108.800 -0.117 0.000 2.408 178 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 178 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 178 G C 1.261 176.156 174.900 -0.007 0.000 1.150 178 G CA 0.714 45.786 45.100 -0.045 0.000 0.776 178 G HN 0.305 nan 8.290 nan 0.000 0.542 179 N N 0.611 119.307 118.700 -0.007 0.000 2.142 179 N HA -0.020 4.720 4.740 0.000 0.000 0.186 179 N C 2.303 177.864 175.510 0.084 0.000 1.023 179 N CA 0.637 53.701 53.050 0.022 0.000 0.852 179 N CB -0.402 38.069 38.487 -0.025 0.000 0.998 179 N HN 0.274 nan 8.380 nan 0.000 0.424 180 L N 1.027 122.290 121.223 0.067 0.000 2.046 180 L HA -0.167 4.173 4.340 0.000 0.000 0.208 180 L C 2.199 179.198 176.870 0.214 0.000 1.077 180 L CA 1.075 56.017 54.840 0.169 0.000 0.747 180 L CB -0.626 41.483 42.059 0.082 0.000 0.896 180 L HN 0.306 nan 8.230 nan 0.000 0.432 181 N N -0.592 118.150 118.700 0.071 0.000 2.036 181 N HA -0.281 4.459 4.740 0.000 0.000 0.195 181 N C 2.101 177.685 175.510 0.124 0.000 1.037 181 N CA 1.634 54.722 53.050 0.062 0.000 0.855 181 N CB -0.012 38.479 38.487 0.007 0.000 1.033 181 N HN 0.141 nan 8.380 nan 0.000 0.423 182 S N -0.991 114.774 115.700 0.108 0.000 2.368 182 S HA -0.216 4.254 4.470 0.000 0.000 0.225 182 S C 1.828 176.501 174.600 0.122 0.000 1.030 182 S CA 1.090 59.346 58.200 0.093 0.000 0.999 182 S CB -0.679 62.565 63.200 0.073 0.000 0.844 182 S HN 0.565 nan 8.310 nan 0.000 0.459 183 Y N 0.605 120.957 120.300 0.087 0.000 2.114 183 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 183 Y C 1.959 177.911 175.900 0.087 0.000 1.143 183 Y CA 2.018 60.163 58.100 0.076 0.000 1.135 183 Y CB -0.764 37.746 38.460 0.084 0.000 0.980 183 Y HN 0.339 nan 8.280 nan 0.000 0.499 184 Y N -0.275 120.051 120.300 0.043 0.000 2.224 184 Y HA -0.217 4.333 4.550 0.000 0.000 0.289 184 Y C 2.788 178.636 175.900 -0.086 0.000 1.146 184 Y CA 1.740 59.825 58.100 -0.024 0.000 1.182 184 Y CB -0.727 37.772 38.460 0.065 0.000 0.983 184 Y HN 0.099 nan 8.280 nan 0.000 0.524 185 S N -0.509 115.248 115.700 0.094 0.000 2.368 185 S HA -0.191 4.279 4.470 0.000 0.000 0.224 185 S C 1.832 176.406 174.600 -0.044 0.000 1.029 185 S CA 1.354 59.570 58.200 0.026 0.000 0.988 185 S CB -0.236 62.984 63.200 0.033 0.000 0.838 185 S HN 0.546 nan 8.310 nan 0.000 0.462 186 Q N 0.190 119.935 119.800 -0.091 0.000 2.250 186 Q HA 0.123 4.463 4.340 0.000 0.000 0.200 186 Q C 1.660 177.541 176.000 -0.199 0.000 0.941 186 Q CA 0.667 56.398 55.803 -0.120 0.000 0.872 186 Q CB 0.069 28.747 28.738 -0.100 0.000 0.965 186 Q HN 0.546 nan 8.270 nan 0.000 0.480 187 Q N -0.609 118.973 119.800 -0.363 0.000 2.214 187 Q HA 0.233 4.573 4.340 0.000 0.000 0.229 187 Q C 0.404 176.176 176.000 -0.380 0.000 0.835 187 Q CA 0.360 55.904 55.803 -0.433 0.000 0.953 187 Q CB 1.882 30.177 28.738 -0.738 0.000 1.131 187 Q HN 0.298 nan 8.270 nan 0.000 0.501 188 G N 1.252 109.855 108.800 -0.328 0.000 2.782 188 G HA2 -0.248 3.712 3.960 0.000 0.000 0.228 188 G HA3 -0.248 3.712 3.960 0.000 0.000 0.228 188 G C -0.258 174.407 174.900 -0.392 0.000 1.372 188 G CA -0.554 44.403 45.100 -0.238 0.000 0.862 188 G HN 0.068 nan 8.290 nan 0.000 0.547 189 V N 3.224 122.969 119.914 -0.282 0.000 2.529 189 V HA 0.340 4.460 4.120 0.000 0.000 0.292 189 V C -0.730 175.204 176.094 -0.266 0.000 1.028 189 V CA 0.025 62.107 62.300 -0.364 0.000 1.074 189 V CB 0.704 32.480 31.823 -0.079 0.000 0.958 189 V HN 0.781 nan 8.190 nan 0.000 0.481 190 P HA 0.232 nan 4.420 nan 0.000 0.274 190 P C 0.408 177.642 177.300 -0.110 0.000 1.231 190 P CA -0.350 62.694 63.100 -0.094 0.000 0.790 190 P CB 1.282 32.970 31.700 -0.019 0.000 0.951 191 A N 1.417 124.189 122.820 -0.080 0.000 2.014 191 A HA 0.049 4.369 4.320 0.000 0.000 0.218 191 A C 1.178 178.688 177.584 -0.124 0.000 1.163 191 A CA 1.376 53.361 52.037 -0.087 0.000 0.652 191 A CB -0.435 18.534 19.000 -0.053 0.000 0.808 191 A HN 0.621 nan 8.150 nan 0.000 0.449 192 S N -1.685 113.939 115.700 -0.126 0.000 2.537 192 S HA 0.653 5.123 4.470 0.000 0.000 0.270 192 S C -1.415 173.087 174.600 -0.163 0.000 1.142 192 S CA -0.619 57.484 58.200 -0.161 0.000 0.870 192 S CB 0.858 64.006 63.200 -0.086 0.000 1.112 192 S HN 0.230 nan 8.310 nan 0.000 0.466 193 I N 2.794 123.245 120.570 -0.199 0.000 2.465 193 I HA 0.396 4.566 4.170 0.000 0.000 0.291 193 I C -0.445 175.565 176.117 -0.179 0.000 1.014 193 I CA -0.518 60.673 61.300 -0.182 0.000 1.093 193 I CB 2.516 40.438 38.000 -0.131 0.000 1.267 193 I HN 0.501 nan 8.210 nan 0.000 0.431 194 T N 5.806 120.214 114.554 -0.243 0.000 2.779 194 T HA 0.554 4.904 4.350 0.000 0.000 0.280 194 T C -0.581 173.920 174.700 -0.331 0.000 0.987 194 T CA -0.317 61.644 62.100 -0.231 0.000 0.966 194 T CB 0.577 69.335 68.868 -0.183 0.000 0.933 194 T HN 0.102 nan 8.240 nan 0.000 0.442 195 F N 1.547 121.439 119.950 -0.096 0.000 2.422 195 F HA 0.493 5.020 4.527 0.000 0.000 0.333 195 F C 0.556 176.197 175.800 -0.264 0.000 1.095 195 F CA -1.086 56.887 58.000 -0.046 0.000 1.038 195 F CB 0.968 39.953 39.000 -0.025 0.000 1.156 195 F HN 0.579 nan 8.300 nan 0.000 0.483 196 F N 0.355 120.386 119.950 0.135 0.000 2.704 196 F HA 0.209 4.736 4.527 0.000 0.000 0.304 196 F C 0.577 176.408 175.800 0.051 0.000 1.094 196 F CA -0.020 58.010 58.000 0.050 0.000 1.275 196 F CB 0.387 39.376 39.000 -0.019 0.000 1.073 196 F HN 0.409 nan 8.300 nan 0.000 0.586 197 S N -2.221 113.586 115.700 0.178 0.000 2.578 197 S HA 0.375 4.845 4.470 0.000 0.000 0.272 197 S C -2.641 171.956 174.600 -0.005 0.000 1.145 197 S CA -1.094 57.150 58.200 0.074 0.000 0.835 197 S CB 1.541 64.784 63.200 0.071 0.000 1.104 197 S HN -0.270 nan 8.310 nan 0.000 0.458 198 P HA -0.113 nan 4.420 nan 0.000 0.215 198 P C 1.828 179.009 177.300 -0.198 0.000 1.153 198 P CA 2.153 65.171 63.100 -0.136 0.000 0.853 198 P CB -0.125 31.507 31.700 -0.113 0.000 0.788 199 S N -0.885 114.681 115.700 -0.223 0.000 2.368 199 S HA -0.126 4.345 4.470 0.000 0.000 0.225 199 S C 2.348 176.619 174.600 -0.549 0.000 1.030 199 S CA 1.458 59.369 58.200 -0.481 0.000 0.999 199 S CB -2.041 60.874 63.200 -0.474 0.000 0.844 199 S HN 0.211 nan 8.310 nan 0.000 0.459 200 G N 2.160 110.863 108.800 -0.161 0.000 2.440 200 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 200 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 200 G C 1.385 176.376 174.900 0.152 0.000 1.154 200 G CA 1.077 46.234 45.100 0.095 0.000 0.767 200 G HN 0.503 nan 8.290 nan 0.000 0.552 201 L N 0.902 122.112 121.223 -0.022 0.000 1.989 201 L HA -0.031 4.309 4.340 0.000 0.000 0.211 201 L C 2.830 179.592 176.870 -0.179 0.000 1.071 201 L CA 2.855 57.504 54.840 -0.319 0.000 0.749 201 L CB -1.148 40.484 42.059 -0.710 0.000 0.890 201 L HN 0.173 nan 8.230 nan 0.000 0.431 202 T N -0.953 113.481 114.554 -0.201 0.000 2.720 202 T HA -0.228 4.122 4.350 0.000 0.000 0.268 202 T C 1.752 176.477 174.700 0.042 0.000 1.037 202 T CA 2.110 64.128 62.100 -0.136 0.000 1.144 202 T CB -0.582 68.161 68.868 -0.209 0.000 0.864 202 T HN 0.495 nan 8.240 nan 0.000 0.444 203 Y N 1.313 121.632 120.300 0.030 0.000 2.352 203 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 203 Y C 2.863 178.832 175.900 0.114 0.000 1.136 203 Y CA 0.588 58.730 58.100 0.070 0.000 1.227 203 Y CB 0.029 38.549 38.460 0.099 0.000 0.991 203 Y HN 0.329 nan 8.280 nan 0.000 0.545 204 S N -1.372 114.499 115.700 0.285 0.000 2.520 204 S HA -0.010 4.460 4.470 0.000 0.000 0.219 204 S C 1.489 176.214 174.600 0.209 0.000 1.028 204 S CA -0.218 58.160 58.200 0.298 0.000 0.921 204 S CB -0.351 63.064 63.200 0.359 0.000 0.844 204 S HN 0.246 nan 8.310 nan 0.000 0.495 205 L N 2.588 123.873 121.223 0.103 0.000 2.012 205 L HA 0.074 4.415 4.340 0.000 0.000 0.210 205 L C 2.450 179.325 176.870 0.009 0.000 1.073 205 L CA 1.954 56.819 54.840 0.042 0.000 0.748 205 L CB -0.706 41.301 42.059 -0.085 0.000 0.891 205 L HN 0.294 nan 8.230 nan 0.000 0.431 206 K N -1.367 118.984 120.400 -0.082 0.000 2.057 206 K HA -0.222 4.098 4.320 0.000 0.000 0.207 206 K C 2.072 178.608 176.600 -0.107 0.000 1.049 206 K CA 1.979 58.187 56.287 -0.131 0.000 0.931 206 K CB -0.243 32.124 32.500 -0.221 0.000 0.714 206 K HN 0.576 nan 8.250 nan 0.000 0.440 207 H N 0.074 119.165 119.070 0.036 0.000 2.389 207 H HA -0.043 4.513 4.556 0.000 0.000 0.299 207 H C 2.148 177.463 175.328 -0.020 0.000 1.081 207 H CA 1.551 57.603 56.048 0.007 0.000 1.345 207 H CB 0.035 29.809 29.762 0.020 0.000 1.393 207 H HN 0.133 nan 8.280 nan 0.000 0.520 208 I N 0.803 121.468 120.570 0.158 0.000 2.179 208 I HA -0.304 3.866 4.170 0.000 0.000 0.242 208 I C 2.245 178.423 176.117 0.103 0.000 1.088 208 I CA 1.396 62.782 61.300 0.144 0.000 1.357 208 I CB -0.278 37.899 38.000 0.294 0.000 1.051 208 I HN 0.357 nan 8.210 nan 0.000 0.409 209 Q N 0.318 120.174 119.800 0.093 0.000 2.084 209 Q HA -0.273 4.067 4.340 0.000 0.000 0.202 209 Q C 2.162 178.184 176.000 0.037 0.000 0.978 209 Q CA 1.736 57.582 55.803 0.072 0.000 0.844 209 Q CB -0.124 28.637 28.738 0.038 0.000 0.898 209 Q HN 0.442 nan 8.270 nan 0.000 0.426 210 E N 0.502 120.711 120.200 0.015 0.000 2.058 210 E HA -0.165 4.185 4.350 0.000 0.000 0.194 210 E C 1.841 178.419 176.600 -0.037 0.000 0.997 210 E CA 0.988 57.390 56.400 0.002 0.000 0.801 210 E CB 0.006 29.720 29.700 0.024 0.000 0.746 210 E HN 0.250 nan 8.360 nan 0.000 0.450 211 L N -0.135 121.011 121.223 -0.128 0.000 2.156 211 L HA -0.100 4.240 4.340 0.000 0.000 0.208 211 L C 2.238 179.009 176.870 -0.165 0.000 1.095 211 L CA 0.749 55.413 54.840 -0.294 0.000 0.770 211 L CB -0.039 41.524 42.059 -0.826 0.000 0.914 211 L HN 0.076 nan 8.230 nan 0.000 0.439 212 S N -0.755 114.931 115.700 -0.024 0.000 2.425 212 S HA 0.130 4.600 4.470 0.000 0.000 0.225 212 S C 1.391 176.065 174.600 0.125 0.000 1.024 212 S CA 0.525 58.834 58.200 0.182 0.000 0.951 212 S CB -0.035 63.318 63.200 0.255 0.000 0.796 212 S HN 0.617 nan 8.310 nan 0.000 0.498 213 G N 2.364 111.210 108.800 0.077 0.000 2.596 213 G HA2 -0.347 3.613 3.960 0.000 0.000 0.295 213 G HA3 -0.347 3.613 3.960 0.000 0.000 0.295 213 G C 0.119 175.063 174.900 0.073 0.000 1.240 213 G CA 0.560 45.697 45.100 0.063 0.000 0.985 213 G HN 0.352 nan 8.290 nan 0.000 0.555 214 D N 1.309 121.746 120.400 0.061 0.000 2.348 214 D HA -0.008 4.632 4.640 0.000 0.000 0.216 214 D C 2.029 178.369 176.300 0.066 0.000 0.970 214 D CA 0.692 54.727 54.000 0.058 0.000 0.889 214 D CB -0.189 40.636 40.800 0.043 0.000 0.912 214 D HN 0.338 nan 8.370 nan 0.000 0.524 215 N N 0.634 119.380 118.700 0.078 0.000 2.449 215 N HA -0.003 4.737 4.740 0.000 0.000 0.191 215 N C 1.718 177.283 175.510 0.092 0.000 1.161 215 N CA -0.095 53.001 53.050 0.075 0.000 0.863 215 N CB 0.401 38.932 38.487 0.074 0.000 0.980 215 N HN 0.320 nan 8.380 nan 0.000 0.458 216 I N 1.472 122.117 120.570 0.125 0.000 2.335 216 I HA -0.301 3.869 4.170 0.000 0.000 0.251 216 I C 0.983 177.189 176.117 0.148 0.000 1.129 216 I CA 1.566 62.973 61.300 0.177 0.000 1.402 216 I CB 0.052 38.189 38.000 0.228 0.000 1.069 216 I HN 0.094 nan 8.210 nan 0.000 0.424 217 D N -0.674 119.791 120.400 0.107 0.000 2.310 217 D HA -0.233 4.407 4.640 0.000 0.000 0.212 217 D C 1.798 178.120 176.300 0.036 0.000 0.965 217 D CA 0.557 54.608 54.000 0.085 0.000 0.879 217 D CB -0.237 40.602 40.800 0.065 0.000 0.921 217 D HN 0.339 nan 8.370 nan 0.000 0.510 218 Q N 0.082 119.889 119.800 0.011 0.000 2.432 218 Q HA 0.185 4.525 4.340 0.000 0.000 0.205 218 Q C 0.592 176.539 176.000 -0.087 0.000 0.945 218 Q CA 0.222 56.010 55.803 -0.024 0.000 0.924 218 Q CB 0.411 29.140 28.738 -0.016 0.000 1.016 218 Q HN 0.491 nan 8.270 nan 0.000 0.503 219 I N 2.256 122.729 120.570 -0.162 0.000 2.371 219 I HA 0.071 4.241 4.170 0.000 0.000 0.290 219 I C 0.235 176.076 176.117 -0.460 0.000 1.028 219 I CA -0.585 60.492 61.300 -0.371 0.000 1.345 219 I CB 0.676 38.317 38.000 -0.598 0.000 1.407 219 I HN -0.420 nan 8.210 nan 0.000 0.501 220 K N 7.172 127.378 120.400 -0.323 0.000 2.273 220 K HA 0.334 4.654 4.320 0.000 0.000 0.287 220 K C -0.739 175.734 176.600 -0.212 0.000 1.089 220 K CA -0.134 56.040 56.287 -0.189 0.000 0.909 220 K CB -0.032 32.419 32.500 -0.083 0.000 1.123 220 K HN 0.284 nan 8.250 nan 0.000 0.473 221 F N 1.470 121.455 119.950 0.059 0.000 2.438 221 F HA 0.305 4.832 4.527 0.000 0.000 0.356 221 F C 1.070 176.911 175.800 0.067 0.000 1.099 221 F CA -0.447 57.609 58.000 0.094 0.000 1.185 221 F CB 0.973 40.083 39.000 0.183 0.000 1.115 221 F HN 0.411 nan 8.300 nan 0.000 0.526 222 A N 2.661 125.613 122.820 0.220 0.000 2.330 222 A HA 0.921 5.241 4.320 0.000 0.000 0.329 222 A C -1.032 176.606 177.584 0.090 0.000 1.135 222 A CA -0.638 51.460 52.037 0.101 0.000 0.817 222 A CB 1.161 20.166 19.000 0.009 0.000 1.269 222 A HN 0.849 nan 8.150 nan 0.000 0.469 223 A N 0.748 123.577 122.820 0.016 0.000 2.371 223 A HA 0.603 4.923 4.320 0.000 0.000 0.311 223 A C 0.358 177.861 177.584 -0.134 0.000 1.068 223 A CA -0.435 51.580 52.037 -0.037 0.000 0.744 223 A CB 0.605 19.606 19.000 0.002 0.000 1.239 223 A HN 1.152 nan 8.150 nan 0.000 0.435 224 I N 1.417 121.827 120.570 -0.267 0.000 2.756 224 I HA 0.187 4.357 4.170 0.000 0.000 0.262 224 I C 0.983 177.056 176.117 -0.073 0.000 1.225 224 I CA 1.524 62.672 61.300 -0.253 0.000 1.472 224 I CB -0.175 37.582 38.000 -0.405 0.000 1.094 224 I HN 0.819 nan 8.210 nan 0.000 0.454 225 G N -1.660 107.110 108.800 -0.051 0.000 2.559 225 G HA2 0.356 4.316 3.960 0.000 0.000 0.291 225 G HA3 0.356 4.316 3.960 0.000 0.000 0.291 225 G C -2.531 172.360 174.900 -0.014 0.000 1.424 225 G CA -0.397 44.695 45.100 -0.013 0.000 0.786 225 G HN -0.220 nan 8.290 nan 0.000 0.485 226 P HA 0.022 nan 4.420 nan 0.000 0.218 226 P C 1.882 179.171 177.300 -0.018 0.000 1.149 226 P CA 1.518 64.612 63.100 -0.010 0.000 0.817 226 P CB 0.242 31.939 31.700 -0.005 0.000 0.785 227 T N -1.201 113.343 114.554 -0.016 0.000 2.777 227 T HA -0.101 4.249 4.350 0.000 0.000 0.266 227 T C 1.738 176.413 174.700 -0.040 0.000 1.040 227 T CA 1.845 63.930 62.100 -0.025 0.000 1.141 227 T CB -1.112 67.746 68.868 -0.017 0.000 0.868 227 T HN 0.169 nan 8.240 nan 0.000 0.444 228 T N 1.967 116.499 114.554 -0.037 0.000 2.746 228 T HA -0.029 4.321 4.350 0.000 0.000 0.267 228 T C 2.365 177.024 174.700 -0.069 0.000 1.039 228 T CA 1.153 63.221 62.100 -0.052 0.000 1.142 228 T CB -0.497 68.353 68.868 -0.031 0.000 0.866 228 T HN 0.416 nan 8.240 nan 0.000 0.444 229 A N 1.736 124.529 122.820 -0.044 0.000 1.933 229 A HA -0.122 4.198 4.320 0.000 0.000 0.218 229 A C 2.366 179.915 177.584 -0.058 0.000 1.175 229 A CA 1.374 53.387 52.037 -0.040 0.000 0.628 229 A CB -0.473 18.517 19.000 -0.018 0.000 0.814 229 A HN 0.413 nan 8.150 nan 0.000 0.444 230 R N -0.587 119.880 120.500 -0.054 0.000 2.096 230 R HA -0.074 4.266 4.340 0.000 0.000 0.235 230 R C 2.465 178.714 176.300 -0.085 0.000 1.127 230 R CA 1.142 57.207 56.100 -0.058 0.000 0.968 230 R CB -0.440 29.832 30.300 -0.046 0.000 0.861 230 R HN 0.522 nan 8.270 nan 0.000 0.440 231 A N 1.346 124.101 122.820 -0.107 0.000 1.902 231 A HA -0.120 4.201 4.320 0.000 0.000 0.217 231 A C 2.181 179.645 177.584 -0.199 0.000 1.181 231 A CA 1.068 53.017 52.037 -0.148 0.000 0.623 231 A CB -0.518 18.382 19.000 -0.166 0.000 0.818 231 A HN 0.157 nan 8.150 nan 0.000 0.443 232 L N -0.713 120.376 121.223 -0.224 0.000 2.012 232 L HA -0.252 4.088 4.340 0.000 0.000 0.210 232 L C 3.111 179.870 176.870 -0.184 0.000 1.073 232 L CA 1.354 56.032 54.840 -0.271 0.000 0.748 232 L CB -0.680 41.250 42.059 -0.216 0.000 0.891 232 L HN 0.443 nan 8.230 nan 0.000 0.431 233 A N -0.085 122.663 122.820 -0.119 0.000 1.933 233 A HA -0.132 4.188 4.320 0.000 0.000 0.218 233 A C 2.517 180.049 177.584 -0.086 0.000 1.175 233 A CA 1.612 53.599 52.037 -0.084 0.000 0.628 233 A CB -0.667 18.300 19.000 -0.056 0.000 0.814 233 A HN 0.418 nan 8.150 nan 0.000 0.444 234 A N -1.339 121.424 122.820 -0.096 0.000 1.972 234 A HA -0.137 4.183 4.320 0.000 0.000 0.219 234 A C 1.909 179.434 177.584 -0.097 0.000 1.169 234 A CA 1.542 53.527 52.037 -0.088 0.000 0.635 234 A CB -0.271 18.676 19.000 -0.088 0.000 0.810 234 A HN 0.445 nan 8.150 nan 0.000 0.446 235 Q N -1.499 118.223 119.800 -0.130 0.000 2.360 235 Q HA 0.208 4.548 4.340 0.000 0.000 0.202 235 Q C 1.141 177.071 176.000 -0.117 0.000 0.915 235 Q CA 0.701 56.423 55.803 -0.134 0.000 0.943 235 Q CB 0.144 28.770 28.738 -0.187 0.000 1.064 235 Q HN 0.970 nan 8.270 nan 0.000 0.511 236 G N 0.740 109.480 108.800 -0.100 0.000 2.141 236 G HA2 -0.254 3.706 3.960 0.000 0.000 0.242 236 G HA3 -0.254 3.706 3.960 0.000 0.000 0.242 236 G C -0.249 174.606 174.900 -0.074 0.000 0.982 236 G CA -0.013 45.045 45.100 -0.071 0.000 0.662 236 G HN 0.273 nan 8.290 nan 0.000 0.527 237 L N 1.848 122.995 121.223 -0.128 0.000 2.326 237 L HA 0.608 4.948 4.340 0.000 0.000 0.278 237 L C -1.692 175.149 176.870 -0.048 0.000 1.092 237 L CA -2.269 52.482 54.840 -0.149 0.000 0.810 237 L CB 0.665 42.495 42.059 -0.383 0.000 1.153 237 L HN -0.068 nan 8.230 nan 0.000 0.439 238 P HA 0.127 nan 4.420 nan 0.000 0.271 238 P C -1.077 176.307 177.300 0.141 0.000 1.216 238 P CA -0.221 62.938 63.100 0.097 0.000 0.771 238 P CB 0.650 32.433 31.700 0.138 0.000 0.864 239 V N 3.264 123.232 119.914 0.091 0.000 2.318 239 V HA 0.072 4.192 4.120 0.000 0.000 0.271 239 V C 1.218 177.368 176.094 0.093 0.000 1.030 239 V CA 0.342 62.702 62.300 0.099 0.000 0.844 239 V CB 0.537 32.388 31.823 0.047 0.000 1.015 239 V HN 0.545 nan 8.190 nan 0.000 0.460 240 S N 2.595 118.367 115.700 0.119 0.000 2.446 240 S HA 0.028 4.498 4.470 0.000 0.000 0.225 240 S C 0.588 175.218 174.600 0.049 0.000 1.016 240 S CA 0.653 58.897 58.200 0.073 0.000 0.943 240 S CB -0.035 63.201 63.200 0.060 0.000 0.786 240 S HN 0.986 nan 8.310 nan 0.000 0.508 241 C N -0.974 118.359 119.300 0.055 0.000 3.302 241 C HA 0.684 5.144 4.460 0.000 0.000 0.347 241 C C -0.945 174.062 174.990 0.029 0.000 1.218 241 C CA -0.981 58.057 59.018 0.034 0.000 1.234 241 C CB 1.107 28.861 27.740 0.025 0.000 1.551 241 C HN 0.061 nan 8.230 nan 0.000 0.501 242 T N 2.280 116.844 114.554 0.017 0.000 2.840 242 T HA 0.729 5.079 4.350 0.000 0.000 0.287 242 T C 0.297 175.002 174.700 0.007 0.000 0.991 242 T CA 0.249 62.352 62.100 0.006 0.000 0.964 242 T CB 1.412 70.282 68.868 0.005 0.000 0.954 242 T HN 1.495 nan 8.240 nan 0.000 0.438 243 A N 2.606 125.426 122.820 0.000 0.000 2.511 243 A HA 0.222 4.542 4.320 0.000 0.000 0.242 243 A C 1.308 178.906 177.584 0.023 0.000 1.069 243 A CA -0.138 51.911 52.037 0.019 0.000 0.763 243 A CB 0.114 19.129 19.000 0.026 0.000 1.001 243 A HN 0.962 nan 8.150 nan 0.000 0.498 244 E N 0.999 121.217 120.200 0.030 0.000 2.110 244 E HA -0.052 4.298 4.350 0.000 0.000 0.193 244 E C 0.070 176.688 176.600 0.030 0.000 0.988 244 E CA 1.292 57.708 56.400 0.026 0.000 0.804 244 E CB 0.030 29.745 29.700 0.026 0.000 0.745 244 E HN 0.569 nan 8.360 nan 0.000 0.458 245 S N 0.237 115.961 115.700 0.040 0.000 2.548 245 S HA 0.260 4.730 4.470 0.000 0.000 0.286 245 S C -2.606 172.035 174.600 0.069 0.000 1.098 245 S CA -1.233 56.995 58.200 0.047 0.000 0.930 245 S CB 2.123 65.348 63.200 0.041 0.000 1.070 245 S HN -0.028 nan 8.310 nan 0.000 0.480 246 P HA 0.155 nan 4.420 nan 0.000 0.230 246 P C -0.497 176.918 177.300 0.191 0.000 1.791 246 P CA -0.012 63.170 63.100 0.137 0.000 1.020 246 P CB -0.938 30.839 31.700 0.127 0.000 1.977 247 T N -2.045 112.611 114.554 0.170 0.000 2.883 247 T HA 0.477 4.827 4.350 0.000 0.000 0.296 247 T C -2.477 172.250 174.700 0.045 0.000 1.117 247 T CA -2.302 59.850 62.100 0.085 0.000 1.006 247 T CB 1.809 70.686 68.868 0.016 0.000 1.191 247 T HN -0.297 nan 8.240 nan 0.000 0.508 248 P HA -0.081 nan 4.420 nan 0.000 0.215 248 P C 1.434 178.690 177.300 -0.073 0.000 1.153 248 P CA 1.161 64.030 63.100 -0.386 0.000 0.853 248 P CB 0.076 31.382 31.700 -0.657 0.000 0.788 249 Q N -0.316 119.444 119.800 -0.068 0.000 2.020 249 Q HA -0.095 4.245 4.340 0.000 0.000 0.202 249 Q C 2.335 178.377 176.000 0.070 0.000 0.982 249 Q CA 2.126 57.927 55.803 -0.003 0.000 0.838 249 Q CB -1.595 27.137 28.738 -0.010 0.000 0.899 249 Q HN 0.160 nan 8.270 nan 0.000 0.423 250 A N 0.143 123.001 122.820 0.063 0.000 1.933 250 A HA -0.138 4.182 4.320 0.000 0.000 0.218 250 A C 2.034 179.678 177.584 0.099 0.000 1.175 250 A CA 1.317 53.401 52.037 0.077 0.000 0.628 250 A CB -0.674 18.363 19.000 0.062 0.000 0.814 250 A HN 0.359 nan 8.150 nan 0.000 0.444 251 L N -0.313 120.989 121.223 0.133 0.000 2.027 251 L HA 0.003 4.343 4.340 0.000 0.000 0.206 251 L C 2.673 179.633 176.870 0.150 0.000 1.074 251 L CA 2.143 57.070 54.840 0.144 0.000 0.745 251 L CB -0.768 41.433 42.059 0.237 0.000 0.898 251 L HN 0.319 nan 8.230 nan 0.000 0.433 252 A N -1.304 121.628 122.820 0.186 0.000 1.883 252 A HA -0.244 4.077 4.320 0.000 0.000 0.217 252 A C 2.278 180.045 177.584 0.304 0.000 1.186 252 A CA 2.509 54.700 52.037 0.257 0.000 0.624 252 A CB -1.351 17.775 19.000 0.209 0.000 0.822 252 A HN 0.532 nan 8.150 nan 0.000 0.444 253 T N -0.283 114.425 114.554 0.258 0.000 2.684 253 T HA -0.075 4.275 4.350 0.000 0.000 0.267 253 T C 1.991 176.714 174.700 0.039 0.000 1.036 253 T CA 1.663 63.832 62.100 0.114 0.000 1.148 253 T CB -0.779 68.145 68.868 0.094 0.000 0.863 253 T HN 0.617 nan 8.240 nan 0.000 0.436 254 G N 1.152 109.986 108.800 0.057 0.000 2.446 254 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 254 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 254 G C 1.549 176.464 174.900 0.026 0.000 1.168 254 G CA 0.632 45.751 45.100 0.033 0.000 0.771 254 G HN 0.500 nan 8.290 nan 0.000 0.551 255 I N 0.134 120.733 120.570 0.047 0.000 2.252 255 I HA -0.108 4.062 4.170 0.000 0.000 0.245 255 I C 2.834 178.962 176.117 0.017 0.000 1.102 255 I CA 0.971 62.293 61.300 0.036 0.000 1.385 255 I CB -0.273 37.762 38.000 0.058 0.000 1.064 255 I HN 0.130 nan 8.210 nan 0.000 0.414 256 R N 1.916 122.425 120.500 0.015 0.000 2.083 256 R HA -0.220 4.120 4.340 0.000 0.000 0.237 256 R C 2.166 178.425 176.300 -0.069 0.000 1.137 256 R CA 1.809 57.875 56.100 -0.056 0.000 0.951 256 R CB -0.158 30.011 30.300 -0.217 0.000 0.851 256 R HN 0.303 nan 8.270 nan 0.000 0.434 257 K N -0.178 120.184 120.400 -0.062 0.000 2.097 257 K HA -0.058 4.262 4.320 0.000 0.000 0.205 257 K C 2.074 178.657 176.600 -0.028 0.000 1.050 257 K CA 1.286 57.543 56.287 -0.049 0.000 0.938 257 K CB -0.103 32.373 32.500 -0.039 0.000 0.718 257 K HN 0.264 nan 8.250 nan 0.000 0.442 258 A N 0.941 123.752 122.820 -0.016 0.000 2.015 258 A HA -0.054 4.266 4.320 0.000 0.000 0.219 258 A C 1.797 179.372 177.584 -0.016 0.000 1.163 258 A CA 1.037 53.068 52.037 -0.010 0.000 0.646 258 A CB -0.287 18.714 19.000 0.001 0.000 0.806 258 A HN 0.173 nan 8.150 nan 0.000 0.448 259 L N -0.500 120.711 121.223 -0.021 0.000 2.592 259 L HA 0.083 4.423 4.340 0.000 0.000 0.227 259 L C 1.077 177.931 176.870 -0.025 0.000 1.127 259 L CA -0.225 54.602 54.840 -0.023 0.000 0.884 259 L CB -0.172 41.876 42.059 -0.018 0.000 1.065 259 L HN 0.466 nan 8.230 nan 0.000 0.457 260 Q N 0.000 119.782 119.800 -0.030 0.000 2.315 260 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 260 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 260 Q CB 0.000 28.714 28.738 -0.040 0.000 1.108 260 Q HN 0.000 nan 8.270 nan 0.000 0.481