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 1qil_1_C DATA FIRST_RESID 1 DATA SEQUENCE STNDNIKDLL DWYSSGSDTF TNSEVLDNSL GSMRIKNTDG SISLIIFPSP DATA SEQUENCE YYSPAFTKGE KVDLNTKRTK KSQHTSEGTY IHFQISGVTN TEKLPTPIEL DATA SEQUENCE PLKVKVHGKD SPLKYWPKFD KKQLAISTLD FEIRAQLTQI HGLYRSSDKT DATA SEQUENCE GGYWKITMND GSTYQSDLSK KFEYNTEKPP INIDEIKTIE AEIN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.632 174.600 0.053 0.000 1.055 1 S CA 0.000 58.227 58.200 0.044 0.000 1.107 1 S CB 0.000 63.222 63.200 0.036 0.000 0.593 2 T N -0.437 114.151 114.554 0.057 0.000 2.887 2 T HA 0.714 5.063 4.350 -0.001 0.000 0.292 2 T C -0.802 173.930 174.700 0.054 0.000 1.087 2 T CA -1.081 61.059 62.100 0.067 0.000 1.009 2 T CB 0.732 69.654 68.868 0.090 0.000 1.203 2 T HN 0.517 nan 8.240 nan 0.000 0.518 3 N N 0.600 119.332 118.700 0.052 0.000 2.445 3 N HA 0.329 5.069 4.740 -0.001 0.000 0.264 3 N C 0.201 175.729 175.510 0.030 0.000 1.227 3 N CA -0.749 52.323 53.050 0.038 0.000 0.963 3 N CB 0.302 38.810 38.487 0.035 0.000 1.188 3 N HN 0.572 nan 8.380 nan 0.000 0.491 4 D N -0.297 120.116 120.400 0.021 0.000 2.263 4 D HA -0.143 4.496 4.640 -0.001 0.000 0.208 4 D C 1.268 177.571 176.300 0.005 0.000 0.971 4 D CA 0.946 54.955 54.000 0.015 0.000 0.867 4 D CB -0.136 40.671 40.800 0.012 0.000 0.929 4 D HN 0.519 nan 8.370 nan 0.000 0.492 5 N N 0.273 118.973 118.700 0.001 0.000 2.135 5 N HA -0.097 4.642 4.740 -0.001 0.000 0.186 5 N C 1.585 177.068 175.510 -0.045 0.000 1.027 5 N CA 0.694 53.734 53.050 -0.017 0.000 0.849 5 N CB -0.089 38.393 38.487 -0.008 0.000 1.002 5 N HN -0.007 nan 8.380 nan 0.000 0.425 6 I N 1.056 121.611 120.570 -0.025 0.000 2.361 6 I HA -0.196 3.974 4.170 -0.001 0.000 0.251 6 I C 1.892 177.981 176.117 -0.048 0.000 1.133 6 I CA 1.134 62.404 61.300 -0.051 0.000 1.413 6 I CB -0.767 37.276 38.000 0.072 0.000 1.073 6 I HN 0.289 nan 8.210 nan 0.000 0.424 7 K N 0.365 120.768 120.400 0.006 0.000 2.148 7 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 7 K C 1.620 178.233 176.600 0.022 0.000 1.050 7 K CA 1.044 57.350 56.287 0.031 0.000 0.942 7 K CB -0.058 32.465 32.500 0.039 0.000 0.724 7 K HN 0.325 nan 8.250 nan 0.000 0.446 8 D N 1.183 121.582 120.400 -0.003 0.000 2.144 8 D HA -0.104 4.535 4.640 -0.001 0.000 0.200 8 D C 1.983 178.296 176.300 0.021 0.000 0.978 8 D CA 0.959 54.966 54.000 0.011 0.000 0.833 8 D CB -0.020 40.771 40.800 -0.016 0.000 0.961 8 D HN 0.145 nan 8.370 nan 0.000 0.470 9 L N 0.583 121.751 121.223 -0.092 0.000 2.141 9 L HA -0.085 4.255 4.340 -0.001 0.000 0.209 9 L C 2.609 179.514 176.870 0.059 0.000 1.094 9 L CA 0.389 55.151 54.840 -0.131 0.000 0.763 9 L CB -0.262 41.354 42.059 -0.739 0.000 0.908 9 L HN 0.060 nan 8.230 nan 0.000 0.437 10 L N -0.149 121.098 121.223 0.040 0.000 2.027 10 L HA -0.231 4.109 4.340 -0.001 0.000 0.206 10 L C 2.196 179.201 176.870 0.226 0.000 1.074 10 L CA 1.635 56.630 54.840 0.258 0.000 0.745 10 L CB -0.292 41.894 42.059 0.212 0.000 0.898 10 L HN 0.292 nan 8.230 nan 0.000 0.433 11 D N -0.696 119.799 120.400 0.157 0.000 2.123 11 D HA -0.278 4.362 4.640 -0.001 0.000 0.196 11 D C 1.719 178.103 176.300 0.141 0.000 0.992 11 D CA 1.157 55.236 54.000 0.132 0.000 0.833 11 D CB -0.261 40.606 40.800 0.112 0.000 0.954 11 D HN 0.492 nan 8.370 nan 0.000 0.455 12 W N 0.326 121.599 121.300 -0.045 0.000 2.354 12 W HA -0.235 4.425 4.660 -0.001 0.000 0.315 12 W C 1.224 177.615 176.519 -0.214 0.000 1.206 12 W CA 0.949 58.184 57.345 -0.184 0.000 1.290 12 W CB -0.455 28.805 29.460 -0.332 0.000 1.152 12 W HN 0.041 nan 8.180 nan 0.000 0.489 13 Y N 1.037 121.501 120.300 0.272 0.000 2.578 13 Y HA -0.089 4.460 4.550 -0.001 0.000 0.297 13 Y C 2.507 178.474 175.900 0.111 0.000 1.176 13 Y CA 1.384 59.606 58.100 0.203 0.000 1.315 13 Y CB -0.512 38.196 38.460 0.413 0.000 1.031 13 Y HN -0.051 nan 8.280 nan 0.000 0.524 14 S N -2.443 113.356 115.700 0.165 0.000 2.559 14 S HA 0.017 4.487 4.470 -0.001 0.000 0.226 14 S C 1.331 175.934 174.600 0.006 0.000 1.000 14 S CA 0.131 58.398 58.200 0.111 0.000 0.948 14 S CB -0.405 62.877 63.200 0.137 0.000 0.870 14 S HN 0.232 nan 8.310 nan 0.000 0.497 15 S N 1.321 116.969 115.700 -0.087 0.000 2.743 15 S HA 0.529 4.998 4.470 -0.001 0.000 0.230 15 S C 1.250 175.731 174.600 -0.199 0.000 0.950 15 S CA 0.060 58.175 58.200 -0.142 0.000 0.976 15 S CB -1.169 61.917 63.200 -0.190 0.000 0.779 15 S HN 1.390 nan 8.310 nan 0.000 0.487 16 G N 1.064 109.757 108.800 -0.179 0.000 2.752 16 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.234 16 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.234 16 G C -0.253 174.427 174.900 -0.367 0.000 1.367 16 G CA -0.267 44.711 45.100 -0.203 0.000 0.879 16 G HN 1.799 nan 8.290 nan 0.000 0.563 17 S N -1.098 114.408 115.700 -0.325 0.000 2.671 17 S HA 0.703 5.173 4.470 -0.001 0.000 0.277 17 S C -1.804 172.657 174.600 -0.231 0.000 1.165 17 S CA -0.489 57.465 58.200 -0.411 0.000 0.822 17 S CB 2.543 65.351 63.200 -0.653 0.000 1.150 17 S HN 0.807 nan 8.310 nan 0.000 0.479 18 D N 1.462 121.754 120.400 -0.180 0.000 2.256 18 D HA 0.614 5.253 4.640 -0.001 0.000 0.240 18 D C -0.860 175.345 176.300 -0.158 0.000 1.062 18 D CA 0.064 53.968 54.000 -0.160 0.000 0.832 18 D CB 1.732 42.528 40.800 -0.007 0.000 1.135 18 D HN 0.525 nan 8.370 nan 0.000 0.484 19 T N 2.086 116.405 114.554 -0.391 0.000 2.807 19 T HA 0.620 4.969 4.350 -0.001 0.000 0.279 19 T C -0.697 173.599 174.700 -0.674 0.000 0.993 19 T CA -0.469 61.440 62.100 -0.318 0.000 0.970 19 T CB 0.541 69.285 68.868 -0.207 0.000 0.950 19 T HN 0.103 nan 8.240 nan 0.000 0.441 20 F N 1.570 121.495 119.950 -0.041 0.000 2.604 20 F HA 0.465 4.992 4.527 -0.001 0.000 0.316 20 F C 0.322 176.101 175.800 -0.036 0.000 1.136 20 F CA -0.872 57.096 58.000 -0.053 0.000 0.989 20 F CB 2.125 41.076 39.000 -0.082 0.000 1.258 20 F HN 0.545 nan 8.300 nan 0.000 0.451 21 T N -0.912 113.716 114.554 0.125 0.000 2.885 21 T HA 0.470 4.819 4.350 -0.001 0.000 0.285 21 T C -0.041 174.690 174.700 0.052 0.000 1.019 21 T CA -0.835 61.304 62.100 0.064 0.000 1.010 21 T CB 1.627 70.510 68.868 0.026 0.000 1.022 21 T HN 0.638 nan 8.240 nan 0.000 0.466 22 N N 0.442 119.155 118.700 0.022 0.000 2.754 22 N HA -0.168 4.572 4.740 -0.001 0.000 0.248 22 N C -0.256 175.252 175.510 -0.003 0.000 1.093 22 N CA 0.834 53.886 53.050 0.004 0.000 0.699 22 N CB -1.304 37.189 38.487 0.010 0.000 1.016 22 N HN 0.712 nan 8.380 nan 0.000 0.552 23 S N 0.012 115.704 115.700 -0.013 0.000 2.624 23 S HA 0.254 4.724 4.470 -0.001 0.000 0.263 23 S C 0.176 174.739 174.600 -0.061 0.000 1.287 23 S CA -0.487 57.689 58.200 -0.039 0.000 0.990 23 S CB 1.638 64.801 63.200 -0.062 0.000 0.950 23 S HN 0.282 nan 8.310 nan 0.000 0.561 24 E N 0.792 120.954 120.200 -0.062 0.000 2.199 24 E HA 0.403 4.753 4.350 -0.001 0.000 0.269 24 E C -1.348 175.218 176.600 -0.057 0.000 0.899 24 E CA -0.645 55.722 56.400 -0.055 0.000 0.772 24 E CB 1.342 31.021 29.700 -0.035 0.000 1.155 24 E HN 0.331 nan 8.360 nan 0.000 0.408 25 V N 5.337 125.220 119.914 -0.052 0.000 2.555 25 V HA 0.002 4.122 4.120 -0.001 0.000 0.286 25 V C 0.760 176.847 176.094 -0.012 0.000 1.044 25 V CA 0.099 62.380 62.300 -0.032 0.000 1.026 25 V CB 1.104 32.923 31.823 -0.007 0.000 0.981 25 V HN 0.748 nan 8.190 nan 0.000 0.480 26 L N 2.641 123.858 121.223 -0.010 0.000 2.577 26 L HA 0.476 4.815 4.340 -0.001 0.000 0.225 26 L C 0.275 177.148 176.870 0.005 0.000 1.053 26 L CA 1.034 55.870 54.840 -0.006 0.000 0.866 26 L CB 0.150 42.200 42.059 -0.015 0.000 1.132 26 L HN 0.871 nan 8.230 nan 0.000 0.486 27 D N -1.653 118.754 120.400 0.012 0.000 2.706 27 D HA 0.279 4.919 4.640 -0.001 0.000 0.225 27 D C -1.541 174.776 176.300 0.030 0.000 1.241 27 D CA -0.388 53.623 54.000 0.019 0.000 0.784 27 D CB 1.243 42.053 40.800 0.016 0.000 1.521 27 D HN -0.175 nan 8.370 nan 0.000 0.461 28 N N 1.800 120.518 118.700 0.029 0.000 2.581 28 N HA 0.395 5.135 4.740 -0.001 0.000 0.279 28 N C -1.618 173.904 175.510 0.020 0.000 1.124 28 N CA -0.261 52.807 53.050 0.029 0.000 0.833 28 N CB 1.449 39.953 38.487 0.029 0.000 1.338 28 N HN 0.256 nan 8.380 nan 0.000 0.533 29 S N 1.182 116.899 115.700 0.029 0.000 2.767 29 S HA 0.485 4.955 4.470 -0.001 0.000 0.300 29 S C -0.407 174.208 174.600 0.025 0.000 1.123 29 S CA -0.645 57.569 58.200 0.025 0.000 0.992 29 S CB 1.231 64.450 63.200 0.032 0.000 1.138 29 S HN 0.511 nan 8.310 nan 0.000 0.550 30 L N 2.177 123.412 121.223 0.020 0.000 2.462 30 L HA 0.473 4.813 4.340 -0.001 0.000 0.272 30 L C 1.188 178.086 176.870 0.047 0.000 1.166 30 L CA 1.503 56.354 54.840 0.019 0.000 0.880 30 L CB -0.600 41.465 42.059 0.010 0.000 1.142 30 L HN 0.946 nan 8.230 nan 0.000 0.473 31 G N 2.680 111.522 108.800 0.069 0.000 2.162 31 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 31 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 31 G C 0.168 175.187 174.900 0.199 0.000 0.976 31 G CA 0.585 45.760 45.100 0.125 0.000 0.655 31 G HN 1.464 nan 8.290 nan 0.000 0.533 32 S N -1.696 114.139 115.700 0.224 0.000 2.611 32 S HA 0.836 5.305 4.470 -0.001 0.000 0.268 32 S C -1.009 173.738 174.600 0.245 0.000 1.156 32 S CA -0.374 57.986 58.200 0.267 0.000 0.817 32 S CB 2.058 65.337 63.200 0.131 0.000 1.122 32 S HN 0.787 nan 8.310 nan 0.000 0.466 33 M N 1.024 120.778 119.600 0.257 0.000 2.413 33 M HA 0.481 4.960 4.480 -0.001 0.000 0.287 33 M C -1.142 175.220 176.300 0.103 0.000 1.186 33 M CA -0.369 55.035 55.300 0.174 0.000 0.927 33 M CB 2.962 35.701 32.600 0.230 0.000 1.715 33 M HN 0.845 nan 8.290 nan 0.000 0.478 34 R N 2.792 123.322 120.500 0.049 0.000 2.360 34 R HA 0.787 5.126 4.340 -0.001 0.000 0.318 34 R C -1.873 174.420 176.300 -0.012 0.000 0.950 34 R CA -0.251 55.853 56.100 0.006 0.000 0.837 34 R CB 0.980 31.281 30.300 0.001 0.000 1.165 34 R HN 0.692 nan 8.270 nan 0.000 0.458 35 I N 2.923 123.468 120.570 -0.041 0.000 2.646 35 I HA 0.358 4.528 4.170 -0.001 0.000 0.299 35 I C -0.582 175.478 176.117 -0.096 0.000 1.036 35 I CA -0.868 60.393 61.300 -0.065 0.000 1.074 35 I CB 2.295 40.252 38.000 -0.071 0.000 1.258 35 I HN 0.430 nan 8.210 nan 0.000 0.430 36 K N 4.457 124.803 120.400 -0.089 0.000 2.307 36 K HA 0.469 4.789 4.320 -0.001 0.000 0.263 36 K C -0.885 175.648 176.600 -0.111 0.000 0.973 36 K CA -0.480 55.752 56.287 -0.092 0.000 0.846 36 K CB 0.903 33.368 32.500 -0.058 0.000 1.100 36 K HN 0.562 nan 8.250 nan 0.000 0.438 37 N N 0.613 119.220 118.700 -0.155 0.000 2.463 37 N HA 0.058 4.797 4.740 -0.001 0.000 0.270 37 N C 0.934 176.415 175.510 -0.048 0.000 1.205 37 N CA -0.437 52.523 53.050 -0.150 0.000 0.974 37 N CB 1.208 39.479 38.487 -0.360 0.000 1.197 37 N HN 0.598 nan 8.380 nan 0.000 0.504 38 T N -2.847 111.712 114.554 0.009 0.000 2.962 38 T HA -0.174 4.176 4.350 -0.001 0.000 0.270 38 T C 1.021 175.737 174.700 0.026 0.000 1.088 38 T CA 1.128 63.240 62.100 0.021 0.000 1.127 38 T CB -0.320 68.569 68.868 0.036 0.000 0.883 38 T HN 0.678 nan 8.240 nan 0.000 0.493 39 D N 0.936 121.366 120.400 0.049 0.000 2.349 39 D HA 0.223 4.863 4.640 -0.001 0.000 0.224 39 D C 1.685 177.986 176.300 0.003 0.000 1.029 39 D CA 0.676 54.699 54.000 0.038 0.000 0.879 39 D CB -0.640 40.209 40.800 0.082 0.000 0.906 39 D HN 0.591 nan 8.370 nan 0.000 0.528 40 G N -0.076 108.718 108.800 -0.011 0.000 2.213 40 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.226 40 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.226 40 G C 0.437 175.321 174.900 -0.027 0.000 0.992 40 G CA 0.268 45.355 45.100 -0.021 0.000 0.632 40 G HN 0.782 nan 8.290 nan 0.000 0.511 41 S N 0.704 116.389 115.700 -0.025 0.000 2.614 41 S HA 0.752 5.221 4.470 -0.001 0.000 0.265 41 S C 0.287 174.856 174.600 -0.050 0.000 1.303 41 S CA -0.480 57.721 58.200 0.002 0.000 1.000 41 S CB 1.541 64.823 63.200 0.137 0.000 0.935 41 S HN 0.513 nan 8.310 nan 0.000 0.551 42 I N 1.142 121.679 120.570 -0.054 0.000 2.493 42 I HA 0.463 4.633 4.170 -0.001 0.000 0.298 42 I C 0.001 176.056 176.117 -0.102 0.000 0.998 42 I CA -0.593 60.649 61.300 -0.098 0.000 1.137 42 I CB 1.444 39.376 38.000 -0.113 0.000 1.310 42 I HN 0.650 nan 8.210 nan 0.000 0.445 43 S N 5.558 121.174 115.700 -0.139 0.000 2.519 43 S HA 0.618 5.088 4.470 -0.001 0.000 0.309 43 S C -0.549 173.974 174.600 -0.129 0.000 1.100 43 S CA -0.460 57.648 58.200 -0.153 0.000 1.059 43 S CB 1.720 64.796 63.200 -0.207 0.000 1.008 43 S HN 0.418 nan 8.310 nan 0.000 0.478 44 L N 5.180 126.304 121.223 -0.164 0.000 2.298 44 L HA 0.623 4.963 4.340 -0.001 0.000 0.284 44 L C -1.220 175.630 176.870 -0.032 0.000 1.013 44 L CA -0.271 54.521 54.840 -0.080 0.000 0.824 44 L CB 0.511 42.513 42.059 -0.095 0.000 1.221 44 L HN 0.589 nan 8.230 nan 0.000 0.418 45 I N 5.671 126.240 120.570 -0.001 0.000 2.509 45 I HA 0.460 4.629 4.170 -0.001 0.000 0.293 45 I C -0.292 175.727 176.117 -0.164 0.000 1.020 45 I CA -0.845 60.398 61.300 -0.094 0.000 1.088 45 I CB 2.044 40.007 38.000 -0.062 0.000 1.267 45 I HN 0.480 nan 8.210 nan 0.000 0.430 46 I N 1.327 121.684 120.570 -0.354 0.000 2.460 46 I HA 0.592 4.762 4.170 -0.001 0.000 0.298 46 I C -1.585 174.144 176.117 -0.646 0.000 0.989 46 I CA -0.462 60.667 61.300 -0.286 0.000 1.173 46 I CB 1.789 39.717 38.000 -0.121 0.000 1.338 46 I HN 0.312 nan 8.210 nan 0.000 0.456 47 F N 5.425 125.363 119.950 -0.019 0.000 2.513 47 F HA 0.449 4.976 4.527 -0.001 0.000 0.358 47 F C -1.822 173.977 175.800 -0.001 0.000 1.118 47 F CA -1.544 56.433 58.000 -0.038 0.000 1.037 47 F CB 1.559 40.458 39.000 -0.169 0.000 1.276 47 F HN 0.399 nan 8.300 nan 0.000 0.446 48 P HA 0.007 nan 4.420 nan 0.000 0.249 48 P C 0.327 177.703 177.300 0.126 0.000 1.229 48 P CA 0.402 63.572 63.100 0.115 0.000 0.788 48 P CB 0.724 32.482 31.700 0.097 0.000 1.072 49 S N 1.790 117.600 115.700 0.184 0.000 2.462 49 S HA 0.375 4.844 4.470 -0.001 0.000 0.294 49 S C -1.513 173.101 174.600 0.023 0.000 1.144 49 S CA -1.846 56.445 58.200 0.151 0.000 1.088 49 S CB 1.107 64.513 63.200 0.344 0.000 1.009 49 S HN -0.099 nan 8.310 nan 0.000 0.484 50 P HA -0.030 nan 4.420 nan 0.000 0.229 50 P C 0.398 177.551 177.300 -0.244 0.000 1.160 50 P CA 0.816 63.747 63.100 -0.282 0.000 0.777 50 P CB -0.069 31.363 31.700 -0.446 0.000 0.814 51 Y N -1.641 118.750 120.300 0.152 0.000 2.457 51 Y HA 0.002 4.552 4.550 -0.000 0.000 0.292 51 Y C 1.230 177.279 175.900 0.248 0.000 1.125 51 Y CA 0.442 58.643 58.100 0.168 0.000 1.254 51 Y CB -0.703 37.857 38.460 0.165 0.000 1.012 51 Y HN -0.054 nan 8.280 nan 0.000 0.555 52 Y N 0.253 120.677 120.300 0.206 0.000 2.662 52 Y HA 0.501 5.051 4.550 -0.000 0.000 0.358 52 Y C -0.648 175.324 175.900 0.120 0.000 1.041 52 Y CA -1.996 56.212 58.100 0.180 0.000 1.184 52 Y CB 0.691 39.313 38.460 0.270 0.000 1.114 52 Y HN -0.217 nan 8.280 nan 0.000 0.650 53 S N 7.594 123.296 115.700 0.002 0.000 2.505 53 S HA 0.462 4.931 4.470 -0.001 0.000 0.280 53 S C -2.627 171.837 174.600 -0.227 0.000 1.197 53 S CA -1.346 56.760 58.200 -0.157 0.000 1.138 53 S CB -0.005 63.156 63.200 -0.066 0.000 1.010 53 S HN 0.505 nan 8.310 nan 0.000 0.480 54 P HA 0.090 nan 4.420 nan 0.000 0.262 54 P C -0.004 177.153 177.300 -0.238 0.000 1.182 54 P CA 0.008 62.913 63.100 -0.324 0.000 0.761 54 P CB 0.846 32.283 31.700 -0.438 0.000 0.795 55 A N 3.432 126.060 122.820 -0.321 0.000 2.423 55 A HA 0.251 4.570 4.320 -0.001 0.000 0.246 55 A C 0.400 177.853 177.584 -0.218 0.000 1.278 55 A CA -0.515 51.377 52.037 -0.241 0.000 0.903 55 A CB -0.680 18.190 19.000 -0.216 0.000 0.997 55 A HN 0.419 nan 8.150 nan 0.000 0.510 56 F N 1.803 121.715 119.950 -0.063 0.000 2.572 56 F HA 0.260 4.787 4.527 -0.000 0.000 0.370 56 F C 1.522 177.301 175.800 -0.035 0.000 1.103 56 F CA 0.840 58.816 58.000 -0.040 0.000 1.286 56 F CB 0.511 39.488 39.000 -0.038 0.000 1.105 56 F HN 0.190 nan 8.300 nan 0.000 0.583 57 T N 0.348 114.998 114.554 0.161 0.000 2.943 57 T HA 0.296 4.645 4.350 -0.001 0.000 0.284 57 T C -0.267 174.482 174.700 0.082 0.000 1.015 57 T CA -1.328 60.823 62.100 0.086 0.000 1.042 57 T CB 1.359 70.257 68.868 0.050 0.000 1.055 57 T HN 0.626 nan 8.240 nan 0.000 0.500 58 K N 0.225 120.654 120.400 0.049 0.000 2.550 58 K HA 0.244 4.563 4.320 -0.001 0.000 0.280 58 K C 1.397 178.014 176.600 0.030 0.000 0.987 58 K CA 1.293 57.599 56.287 0.032 0.000 1.048 58 K CB -0.668 31.844 32.500 0.021 0.000 0.879 58 K HN 1.104 nan 8.250 nan 0.000 0.491 59 G N 2.844 111.655 108.800 0.019 0.000 2.308 59 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.221 59 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.221 59 G C -0.245 174.666 174.900 0.018 0.000 1.032 59 G CA 0.093 45.202 45.100 0.016 0.000 0.623 59 G HN 0.688 nan 8.290 nan 0.000 0.506 60 E N 1.249 121.470 120.200 0.036 0.000 2.408 60 E HA 0.439 4.789 4.350 -0.001 0.000 0.259 60 E C -0.009 176.574 176.600 -0.029 0.000 1.110 60 E CA -0.010 56.415 56.400 0.041 0.000 0.929 60 E CB 0.507 30.290 29.700 0.138 0.000 0.971 60 E HN 0.112 nan 8.360 nan 0.000 0.438 61 K N 1.373 121.747 120.400 -0.043 0.000 2.138 61 K HA 0.443 4.762 4.320 -0.001 0.000 0.263 61 K C -0.370 176.125 176.600 -0.175 0.000 0.965 61 K CA -0.539 55.699 56.287 -0.081 0.000 0.868 61 K CB 1.620 34.100 32.500 -0.033 0.000 1.083 61 K HN 0.416 nan 8.250 nan 0.000 0.443 62 V N -1.682 118.110 119.914 -0.203 0.000 3.159 62 V HA 0.558 4.678 4.120 -0.001 0.000 0.308 62 V C -0.954 175.073 176.094 -0.113 0.000 1.190 62 V CA -1.102 61.033 62.300 -0.275 0.000 1.037 62 V CB 2.397 33.914 31.823 -0.509 0.000 1.060 62 V HN 0.507 nan 8.190 nan 0.000 0.437 63 D N 1.178 121.538 120.400 -0.066 0.000 2.228 63 D HA 0.797 5.437 4.640 -0.001 0.000 0.247 63 D C -1.144 175.192 176.300 0.060 0.000 0.995 63 D CA -0.077 53.933 54.000 0.016 0.000 0.903 63 D CB 2.015 42.833 40.800 0.029 0.000 1.205 63 D HN 0.469 nan 8.370 nan 0.000 0.459 64 L N 2.227 123.519 121.223 0.116 0.000 2.381 64 L HA 0.368 4.708 4.340 -0.001 0.000 0.274 64 L C -0.458 176.510 176.870 0.163 0.000 0.988 64 L CA -0.430 54.510 54.840 0.167 0.000 0.824 64 L CB 1.269 43.466 42.059 0.230 0.000 1.263 64 L HN 0.223 nan 8.230 nan 0.000 0.410 65 N N 2.088 120.900 118.700 0.188 0.000 2.690 65 N HA 0.329 5.068 4.740 -0.001 0.000 0.255 65 N C -0.987 174.741 175.510 0.363 0.000 1.195 65 N CA -0.166 53.025 53.050 0.234 0.000 0.790 65 N CB 2.304 40.896 38.487 0.175 0.000 1.216 65 N HN 0.520 nan 8.380 nan 0.000 0.528 66 T N 0.005 114.722 114.554 0.271 0.000 2.838 66 T HA 0.407 4.756 4.350 -0.001 0.000 0.292 66 T C -1.346 173.357 174.700 0.006 0.000 1.113 66 T CA -0.551 61.696 62.100 0.245 0.000 1.008 66 T CB 1.670 70.644 68.868 0.177 0.000 1.259 66 T HN 0.031 nan 8.240 nan 0.000 0.520 67 K N 2.494 122.886 120.400 -0.013 0.000 2.207 67 K HA 0.421 4.740 4.320 -0.001 0.000 0.255 67 K C 0.045 176.589 176.600 -0.094 0.000 0.941 67 K CA -0.837 55.310 56.287 -0.233 0.000 0.825 67 K CB 1.680 33.967 32.500 -0.355 0.000 1.119 67 K HN 0.667 nan 8.250 nan 0.000 0.430 68 R N 0.531 120.957 120.500 -0.123 0.000 2.441 68 R HA 0.170 4.509 4.340 -0.001 0.000 0.284 68 R C 0.479 176.822 176.300 0.072 0.000 1.070 68 R CA -0.158 55.952 56.100 0.018 0.000 1.047 68 R CB 0.166 30.504 30.300 0.064 0.000 1.016 68 R HN 0.669 nan 8.270 nan 0.000 0.477 69 T N -1.145 113.501 114.554 0.154 0.000 3.081 69 T HA 0.059 4.409 4.350 -0.001 0.000 0.255 69 T C 0.435 175.213 174.700 0.130 0.000 1.113 69 T CA 0.304 62.516 62.100 0.187 0.000 1.082 69 T CB -0.118 68.821 68.868 0.118 0.000 0.939 69 T HN 0.800 nan 8.240 nan 0.000 0.506 70 K N -0.453 120.020 120.400 0.121 0.000 2.755 70 K HA 0.371 4.691 4.320 -0.001 0.000 0.294 70 K C -1.604 175.069 176.600 0.122 0.000 1.060 70 K CA -1.212 55.116 56.287 0.068 0.000 0.845 70 K CB 0.903 33.373 32.500 -0.049 0.000 1.539 70 K HN -0.072 nan 8.250 nan 0.000 0.379 71 K N 1.310 121.755 120.400 0.075 0.000 2.436 71 K HA 0.120 4.439 4.320 -0.001 0.000 0.275 71 K C -0.582 176.111 176.600 0.154 0.000 0.999 71 K CA -0.043 56.299 56.287 0.092 0.000 0.980 71 K CB 0.641 33.169 32.500 0.047 0.000 0.919 71 K HN 0.561 nan 8.250 nan 0.000 0.484 72 S N 2.903 118.653 115.700 0.084 0.000 2.562 72 S HA 0.048 4.517 4.470 -0.001 0.000 0.281 72 S C -0.292 174.179 174.600 -0.215 0.000 1.333 72 S CA -0.484 57.641 58.200 -0.124 0.000 1.052 72 S CB 0.976 63.929 63.200 -0.411 0.000 0.884 72 S HN 0.521 nan 8.310 nan 0.000 0.506 73 Q N 0.977 120.637 119.800 -0.235 0.000 2.297 73 Q HA 0.394 4.733 4.340 -0.001 0.000 0.268 73 Q C -0.822 174.946 176.000 -0.386 0.000 1.045 73 Q CA -0.689 55.028 55.803 -0.143 0.000 0.861 73 Q CB 1.383 30.175 28.738 0.089 0.000 1.344 73 Q HN 0.681 nan 8.270 nan 0.000 0.452 74 H N 1.207 120.159 119.070 -0.197 0.000 2.551 74 H HA 0.221 4.776 4.556 -0.001 0.000 0.321 74 H C -0.211 175.084 175.328 -0.055 0.000 1.028 74 H CA -0.399 55.579 56.048 -0.117 0.000 1.215 74 H CB 1.379 31.130 29.762 -0.019 0.000 1.414 74 H HN 0.696 nan 8.280 nan 0.000 0.480 75 T N 0.100 114.684 114.554 0.050 0.000 2.816 75 T HA 0.067 4.417 4.350 -0.001 0.000 0.282 75 T C 1.450 176.180 174.700 0.050 0.000 0.993 75 T CA -0.726 61.398 62.100 0.040 0.000 0.994 75 T CB 1.152 70.028 68.868 0.014 0.000 1.025 75 T HN 0.431 nan 8.240 nan 0.000 0.529 76 S N 0.618 116.338 115.700 0.033 0.000 2.419 76 S HA -0.085 4.384 4.470 -0.001 0.000 0.233 76 S C 1.607 176.223 174.600 0.026 0.000 1.016 76 S CA 1.196 59.412 58.200 0.027 0.000 0.974 76 S CB -0.453 62.758 63.200 0.017 0.000 0.786 76 S HN 0.833 nan 8.310 nan 0.000 0.492 77 E N 0.511 120.726 120.200 0.024 0.000 2.482 77 E HA 0.244 4.594 4.350 -0.001 0.000 0.196 77 E C 1.465 178.082 176.600 0.028 0.000 1.047 77 E CA 0.515 56.927 56.400 0.020 0.000 0.869 77 E CB -0.441 29.266 29.700 0.013 0.000 0.836 77 E HN 0.476 nan 8.360 nan 0.000 0.520 78 G N 0.604 109.431 108.800 0.045 0.000 2.175 78 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.244 78 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.244 78 G C 0.483 175.424 174.900 0.068 0.000 0.982 78 G CA 0.329 45.469 45.100 0.067 0.000 0.641 78 G HN 0.373 nan 8.290 nan 0.000 0.527 79 T N -1.311 113.264 114.554 0.034 0.000 2.869 79 T HA 0.516 4.866 4.350 -0.001 0.000 0.295 79 T C -0.276 174.407 174.700 -0.028 0.000 0.987 79 T CA -0.496 61.609 62.100 0.008 0.000 1.109 79 T CB 2.254 71.110 68.868 -0.020 0.000 0.932 79 T HN 0.480 nan 8.240 nan 0.000 0.518 80 Y N 3.702 123.886 120.300 -0.194 0.000 2.367 80 Y HA 0.493 5.043 4.550 -0.001 0.000 0.342 80 Y C -0.468 175.200 175.900 -0.388 0.000 0.979 80 Y CA -1.390 56.496 58.100 -0.357 0.000 1.161 80 Y CB 0.407 38.631 38.460 -0.393 0.000 1.155 80 Y HN 0.528 nan 8.280 nan 0.000 0.503 81 I N 5.977 126.188 120.570 -0.599 0.000 2.493 81 I HA 0.304 4.474 4.170 -0.001 0.000 0.298 81 I C -0.293 175.333 176.117 -0.817 0.000 0.998 81 I CA -0.766 60.174 61.300 -0.599 0.000 1.137 81 I CB 1.540 39.189 38.000 -0.584 0.000 1.310 81 I HN 0.609 nan 8.210 nan 0.000 0.445 82 H N 5.111 123.820 119.070 -0.602 0.000 2.529 82 H HA 0.488 5.044 4.556 -0.001 0.000 0.348 82 H C -1.337 173.565 175.328 -0.710 0.000 1.152 82 H CA -0.404 55.378 56.048 -0.444 0.000 1.202 82 H CB 2.221 31.874 29.762 -0.182 0.000 1.562 82 H HN 0.301 nan 8.280 nan 0.000 0.515 83 F N 1.742 121.734 119.950 0.071 0.000 2.403 83 F HA 0.319 4.846 4.527 -0.001 0.000 0.355 83 F C 0.346 176.155 175.800 0.016 0.000 1.119 83 F CA -0.554 57.456 58.000 0.016 0.000 1.007 83 F CB 1.424 40.418 39.000 -0.010 0.000 1.194 83 F HN 0.333 nan 8.300 nan 0.000 0.443 84 Q N 2.502 122.354 119.800 0.086 0.000 2.552 84 Q HA 0.706 5.046 4.340 -0.001 0.000 0.289 84 Q C -1.391 174.581 176.000 -0.047 0.000 1.097 84 Q CA -1.227 54.596 55.803 0.034 0.000 0.812 84 Q CB 3.604 32.351 28.738 0.014 0.000 1.460 84 Q HN 0.677 nan 8.270 nan 0.000 0.452 85 I N 0.676 121.205 120.570 -0.068 0.000 2.478 85 I HA 0.424 4.594 4.170 -0.001 0.000 0.287 85 I C -0.589 175.442 176.117 -0.143 0.000 1.042 85 I CA 0.145 61.316 61.300 -0.215 0.000 1.067 85 I CB 1.333 39.139 38.000 -0.323 0.000 1.233 85 I HN 0.797 nan 8.210 nan 0.000 0.431 86 S N 4.569 120.039 115.700 -0.383 0.000 3.381 86 S HA -0.144 4.326 4.470 -0.001 0.000 0.636 86 S C 0.685 175.453 174.600 0.280 0.000 2.614 86 S CA 1.231 59.409 58.200 -0.036 0.000 2.810 86 S CB -1.250 62.228 63.200 0.463 0.000 0.331 86 S HN 2.531 nan 8.310 nan 0.000 1.788 87 G N -0.920 108.195 108.800 0.525 0.000 2.212 87 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.255 87 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.255 87 G C -0.132 174.993 174.900 0.375 0.000 1.062 87 G CA 0.212 45.555 45.100 0.406 0.000 0.815 87 G HN 1.497 nan 8.290 nan 0.000 0.497 88 V N 1.254 121.476 119.914 0.512 0.000 2.384 88 V HA 0.847 4.966 4.120 -0.001 0.000 0.287 88 V C 0.638 176.925 176.094 0.322 0.000 1.020 88 V CA 0.287 62.787 62.300 0.334 0.000 0.850 88 V CB 1.601 33.607 31.823 0.306 0.000 0.987 88 V HN 0.876 nan 8.190 nan 0.000 0.436 89 T N 0.953 115.603 114.554 0.161 0.000 2.864 89 T HA 0.547 4.897 4.350 -0.001 0.000 0.289 89 T C -0.303 174.452 174.700 0.091 0.000 1.082 89 T CA -1.012 61.203 62.100 0.192 0.000 1.009 89 T CB 1.726 70.665 68.868 0.119 0.000 1.234 89 T HN 0.622 nan 8.240 nan 0.000 0.526 90 N N -0.339 118.484 118.700 0.206 0.000 2.317 90 N HA 0.197 4.936 4.740 -0.001 0.000 0.245 90 N C 0.939 176.484 175.510 0.058 0.000 1.294 90 N CA 0.056 53.196 53.050 0.150 0.000 0.924 90 N CB -0.230 38.395 38.487 0.229 0.000 1.186 90 N HN 0.887 nan 8.380 nan 0.000 0.495 91 T N -4.481 110.097 114.554 0.040 0.000 3.163 91 T HA 0.125 4.475 4.350 -0.001 0.000 0.252 91 T C -0.041 174.676 174.700 0.028 0.000 1.056 91 T CA -0.402 61.712 62.100 0.023 0.000 0.947 91 T CB -0.714 68.160 68.868 0.009 0.000 1.016 91 T HN 0.545 nan 8.240 nan 0.000 0.554 92 E N 2.118 122.341 120.200 0.038 0.000 2.414 92 E HA 0.210 4.560 4.350 -0.001 0.000 0.263 92 E C -0.128 176.486 176.600 0.023 0.000 1.000 92 E CA -0.146 56.273 56.400 0.030 0.000 0.914 92 E CB 0.543 30.263 29.700 0.034 0.000 0.948 92 E HN 0.181 nan 8.360 nan 0.000 0.444 93 K N 1.802 122.213 120.400 0.018 0.000 2.166 93 K HA 0.384 4.704 4.320 -0.001 0.000 0.245 93 K C -0.251 176.357 176.600 0.013 0.000 0.967 93 K CA -1.062 55.233 56.287 0.015 0.000 0.863 93 K CB 1.061 33.567 32.500 0.009 0.000 1.107 93 K HN 0.204 nan 8.250 nan 0.000 0.436 94 L N 2.197 123.428 121.223 0.013 0.000 2.456 94 L HA 0.249 4.589 4.340 -0.001 0.000 0.257 94 L C -1.218 175.656 176.870 0.008 0.000 1.162 94 L CA -1.870 52.977 54.840 0.012 0.000 0.808 94 L CB -0.173 41.895 42.059 0.015 0.000 1.136 94 L HN 0.428 nan 8.230 nan 0.000 0.466 95 P HA -0.053 nan 4.420 nan 0.000 0.217 95 P C -0.112 177.188 177.300 0.001 0.000 1.150 95 P CA 0.957 64.060 63.100 0.004 0.000 0.832 95 P CB 0.302 32.005 31.700 0.005 0.000 0.787 96 T N -0.968 113.586 114.554 0.001 0.000 3.032 96 T HA 0.365 4.714 4.350 -0.001 0.000 0.312 96 T C -3.038 171.659 174.700 -0.004 0.000 1.078 96 T CA -2.296 59.801 62.100 -0.004 0.000 1.028 96 T CB 0.987 69.853 68.868 -0.004 0.000 1.091 96 T HN -0.274 nan 8.240 nan 0.000 0.457 97 P HA 0.260 nan 4.420 nan 0.000 0.265 97 P C -0.381 176.909 177.300 -0.016 0.000 1.187 97 P CA -0.138 62.949 63.100 -0.021 0.000 0.766 97 P CB 0.260 31.926 31.700 -0.056 0.000 0.820 98 I N -1.557 119.016 120.570 0.006 0.000 2.693 98 I HA 0.607 4.776 4.170 -0.001 0.000 0.303 98 I C -0.130 176.002 176.117 0.024 0.000 1.025 98 I CA -1.496 59.817 61.300 0.022 0.000 1.086 98 I CB 2.207 40.234 38.000 0.045 0.000 1.268 98 I HN 0.124 nan 8.210 nan 0.000 0.440 99 E N 4.722 124.945 120.200 0.038 0.000 2.174 99 E HA 0.454 4.804 4.350 -0.001 0.000 0.282 99 E C -1.481 175.222 176.600 0.172 0.000 0.992 99 E CA -0.508 55.929 56.400 0.062 0.000 0.803 99 E CB 1.319 31.063 29.700 0.075 0.000 1.090 99 E HN 0.682 nan 8.360 nan 0.000 0.396 100 L N 7.046 128.446 121.223 0.295 0.000 2.305 100 L HA 0.347 4.687 4.340 -0.001 0.000 0.281 100 L C -1.748 175.369 176.870 0.412 0.000 1.085 100 L CA -2.104 52.944 54.840 0.346 0.000 0.813 100 L CB 1.043 43.329 42.059 0.378 0.000 1.157 100 L HN 0.585 nan 8.230 nan 0.000 0.436 101 P HA 0.049 nan 4.420 nan 0.000 0.266 101 P C -0.840 176.488 177.300 0.046 0.000 1.419 101 P CA -0.245 62.927 63.100 0.121 0.000 1.112 101 P CB 0.531 32.276 31.700 0.075 0.000 1.438 102 L N 3.936 125.129 121.223 -0.051 0.000 2.307 102 L HA 0.496 4.836 4.340 -0.001 0.000 0.284 102 L C -0.342 176.373 176.870 -0.258 0.000 1.023 102 L CA -0.346 54.337 54.840 -0.262 0.000 0.810 102 L CB 1.481 43.109 42.059 -0.719 0.000 1.231 102 L HN 0.072 nan 8.230 nan 0.000 0.423 103 K N 4.237 124.511 120.400 -0.211 0.000 2.426 103 K HA 0.706 5.026 4.320 -0.001 0.000 0.254 103 K C -1.555 174.909 176.600 -0.228 0.000 0.936 103 K CA -0.680 55.499 56.287 -0.180 0.000 0.801 103 K CB 2.337 34.775 32.500 -0.103 0.000 1.139 103 K HN 0.413 nan 8.250 nan 0.000 0.424 104 V N 3.154 122.911 119.914 -0.263 0.000 2.495 104 V HA 0.417 4.537 4.120 -0.001 0.000 0.298 104 V C -0.557 175.381 176.094 -0.259 0.000 1.031 104 V CA -0.899 61.197 62.300 -0.339 0.000 0.871 104 V CB 1.641 33.112 31.823 -0.587 0.000 0.988 104 V HN 0.644 nan 8.190 nan 0.000 0.432 105 K N 3.114 123.368 120.400 -0.243 0.000 2.345 105 K HA 0.750 5.069 4.320 -0.001 0.000 0.255 105 K C -1.535 174.940 176.600 -0.207 0.000 0.934 105 K CA -0.700 55.483 56.287 -0.172 0.000 0.801 105 K CB 2.612 35.044 32.500 -0.114 0.000 1.137 105 K HN 0.441 nan 8.250 nan 0.000 0.424 106 V N 3.728 123.533 119.914 -0.181 0.000 2.376 106 V HA 0.180 4.300 4.120 -0.001 0.000 0.287 106 V C -0.065 175.926 176.094 -0.172 0.000 1.015 106 V CA -0.559 61.577 62.300 -0.273 0.000 0.834 106 V CB 0.530 32.191 31.823 -0.269 0.000 1.001 106 V HN 0.968 nan 8.190 nan 0.000 0.428 107 H N 3.647 122.691 119.070 -0.043 0.000 2.861 107 H HA -0.240 4.316 4.556 -0.001 0.000 0.289 107 H C 1.508 176.825 175.328 -0.019 0.000 1.176 107 H CA 0.835 56.869 56.048 -0.023 0.000 1.146 107 H CB -0.954 28.800 29.762 -0.013 0.000 1.330 107 H HN 1.279 nan 8.280 nan 0.000 0.379 108 G N -0.615 108.220 108.800 0.059 0.000 2.317 108 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.227 108 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.227 108 G C 0.343 175.249 174.900 0.010 0.000 1.042 108 G CA 0.223 45.343 45.100 0.032 0.000 0.623 108 G HN 0.457 nan 8.290 nan 0.000 0.509 109 K N 1.829 122.237 120.400 0.013 0.000 2.218 109 K HA 0.274 4.593 4.320 -0.001 0.000 0.276 109 K C -1.049 175.532 176.600 -0.032 0.000 1.022 109 K CA -0.360 55.926 56.287 -0.002 0.000 0.946 109 K CB 0.594 33.102 32.500 0.014 0.000 1.000 109 K HN 0.197 nan 8.250 nan 0.000 0.468 110 D N 2.282 122.663 120.400 -0.032 0.000 2.336 110 D HA 0.000 4.640 4.640 -0.001 0.000 0.249 110 D C -0.972 175.302 176.300 -0.044 0.000 1.213 110 D CA 0.259 54.229 54.000 -0.051 0.000 0.870 110 D CB 0.806 41.581 40.800 -0.041 0.000 1.076 110 D HN 0.339 nan 8.370 nan 0.000 0.483 111 S N 4.054 119.716 115.700 -0.063 0.000 2.452 111 S HA 0.390 4.860 4.470 -0.001 0.000 0.284 111 S C -2.383 172.238 174.600 0.035 0.000 1.171 111 S CA -1.357 56.845 58.200 0.004 0.000 1.064 111 S CB 1.041 64.263 63.200 0.036 0.000 0.967 111 S HN 0.303 nan 8.310 nan 0.000 0.484 112 P HA 0.185 nan 4.420 nan 0.000 0.271 112 P C -0.712 176.611 177.300 0.038 0.000 1.218 112 P CA -0.285 62.819 63.100 0.006 0.000 0.780 112 P CB 0.443 32.127 31.700 -0.028 0.000 0.901 113 L N 2.884 124.097 121.223 -0.016 0.000 2.418 113 L HA 0.375 4.714 4.340 -0.001 0.000 0.265 113 L C 0.818 177.621 176.870 -0.111 0.000 1.143 113 L CA -0.023 54.797 54.840 -0.033 0.000 0.809 113 L CB 0.426 42.442 42.059 -0.073 0.000 1.124 113 L HN 0.266 nan 8.230 nan 0.000 0.456 114 K N 2.596 122.896 120.400 -0.166 0.000 2.535 114 K HA 0.278 4.597 4.320 -0.001 0.000 0.250 114 K C -1.348 175.064 176.600 -0.314 0.000 0.948 114 K CA -0.769 55.252 56.287 -0.442 0.000 0.796 114 K CB 1.879 33.979 32.500 -0.667 0.000 1.216 114 K HN 0.431 nan 8.250 nan 0.000 0.432 115 Y N -0.945 119.403 120.300 0.080 0.000 3.825 115 Y HA -0.277 4.272 4.550 -0.001 0.000 0.221 115 Y C -0.476 175.516 175.900 0.154 0.000 1.195 115 Y CA 0.482 58.627 58.100 0.076 0.000 1.699 115 Y CB -2.042 36.442 38.460 0.040 0.000 1.531 115 Y HN 0.659 nan 8.280 nan 0.000 0.640 116 W N 5.772 127.095 121.300 0.038 0.000 2.437 116 W HA 0.360 5.019 4.660 -0.001 0.000 0.312 116 W C -1.989 174.503 176.519 -0.043 0.000 1.242 116 W CA -1.701 55.657 57.345 0.022 0.000 1.340 116 W CB 1.135 30.607 29.460 0.019 0.000 1.327 116 W HN 0.046 nan 8.180 nan 0.000 0.476 117 P HA 0.233 nan 4.420 nan 0.000 0.275 117 P C -1.147 175.520 177.300 -1.054 0.000 1.266 117 P CA 0.024 62.696 63.100 -0.713 0.000 0.793 117 P CB 1.562 32.821 31.700 -0.736 0.000 1.074 118 K N -0.253 119.646 120.400 -0.834 0.000 2.166 118 K HA 0.581 4.901 4.320 -0.001 0.000 0.245 118 K C -0.697 175.376 176.600 -0.879 0.000 0.967 118 K CA -0.433 55.471 56.287 -0.638 0.000 0.863 118 K CB 0.882 33.203 32.500 -0.299 0.000 1.107 118 K HN 0.332 nan 8.250 nan 0.000 0.436 119 F N 0.887 120.724 119.950 -0.188 0.000 2.540 119 F HA 0.155 4.682 4.527 -0.001 0.000 0.317 119 F C 0.554 176.293 175.800 -0.101 0.000 1.104 119 F CA -0.860 57.046 58.000 -0.157 0.000 0.913 119 F CB 1.552 40.444 39.000 -0.180 0.000 1.170 119 F HN 0.593 nan 8.300 nan 0.000 0.450 120 D N -0.362 120.082 120.400 0.074 0.000 2.431 120 D HA 0.088 4.728 4.640 -0.001 0.000 0.213 120 D C -0.164 176.158 176.300 0.036 0.000 1.130 120 D CA -0.058 53.962 54.000 0.033 0.000 0.834 120 D CB 0.048 40.846 40.800 -0.003 0.000 0.985 120 D HN 0.314 nan 8.370 nan 0.000 0.504 121 K N 0.559 120.990 120.400 0.051 0.000 2.156 121 K HA 0.194 4.513 4.320 -0.001 0.000 0.271 121 K C 0.886 177.492 176.600 0.011 0.000 0.995 121 K CA -0.667 55.636 56.287 0.026 0.000 0.890 121 K CB 2.186 34.699 32.500 0.022 0.000 1.073 121 K HN -0.261 nan 8.250 nan 0.000 0.454 122 K N 2.449 122.855 120.400 0.010 0.000 2.103 122 K HA -0.203 4.116 4.320 -0.001 0.000 0.207 122 K C 0.166 176.759 176.600 -0.012 0.000 1.048 122 K CA 1.644 57.934 56.287 0.005 0.000 0.930 122 K CB 0.140 32.648 32.500 0.015 0.000 0.716 122 K HN 0.667 nan 8.250 nan 0.000 0.444 123 Q N -0.582 119.209 119.800 -0.015 0.000 2.421 123 Q HA 0.556 4.896 4.340 -0.001 0.000 0.280 123 Q C -1.276 174.684 176.000 -0.066 0.000 1.085 123 Q CA -0.969 54.809 55.803 -0.041 0.000 0.807 123 Q CB 1.736 30.465 28.738 -0.016 0.000 1.405 123 Q HN 0.056 nan 8.270 nan 0.000 0.419 124 L N 1.265 122.411 121.223 -0.127 0.000 2.422 124 L HA 0.814 5.153 4.340 -0.001 0.000 0.264 124 L C -0.560 176.189 176.870 -0.202 0.000 0.984 124 L CA -1.218 53.517 54.840 -0.174 0.000 0.819 124 L CB 2.312 44.193 42.059 -0.296 0.000 1.330 124 L HN 0.970 nan 8.230 nan 0.000 0.410 125 A N 2.132 124.846 122.820 -0.177 0.000 2.366 125 A HA 0.403 4.723 4.320 -0.001 0.000 0.249 125 A C 1.079 178.495 177.584 -0.280 0.000 1.084 125 A CA -0.153 51.753 52.037 -0.219 0.000 0.794 125 A CB 0.269 19.224 19.000 -0.076 0.000 1.034 125 A HN 0.782 nan 8.150 nan 0.000 0.491 126 I N 1.012 121.420 120.570 -0.269 0.000 2.361 126 I HA -0.241 3.928 4.170 -0.001 0.000 0.251 126 I C 2.464 178.309 176.117 -0.455 0.000 1.133 126 I CA 1.828 62.971 61.300 -0.261 0.000 1.413 126 I CB -0.333 37.628 38.000 -0.065 0.000 1.073 126 I HN 0.803 nan 8.210 nan 0.000 0.424 127 S N -0.441 114.957 115.700 -0.503 0.000 2.447 127 S HA -0.110 4.360 4.470 -0.001 0.000 0.233 127 S C 1.876 176.152 174.600 -0.541 0.000 1.006 127 S CA 1.367 59.138 58.200 -0.716 0.000 0.957 127 S CB -0.662 62.416 63.200 -0.204 0.000 0.773 127 S HN 0.362 nan 8.310 nan 0.000 0.507 128 T N 2.799 116.984 114.554 -0.615 0.000 2.770 128 T HA 0.147 4.496 4.350 -0.001 0.000 0.258 128 T C 1.648 175.700 174.700 -1.081 0.000 1.039 128 T CA 0.801 62.200 62.100 -1.169 0.000 1.143 128 T CB -0.413 68.099 68.868 -0.593 0.000 0.866 128 T HN 0.144 nan 8.240 nan 0.000 0.428 129 L N 1.828 122.632 121.223 -0.698 0.000 2.013 129 L HA -0.124 4.216 4.340 -0.001 0.000 0.212 129 L C 2.299 178.802 176.870 -0.612 0.000 1.073 129 L CA 1.816 56.281 54.840 -0.626 0.000 0.753 129 L CB -1.303 40.409 42.059 -0.579 0.000 0.890 129 L HN 0.312 nan 8.230 nan 0.000 0.432 130 D N -0.709 119.361 120.400 -0.551 0.000 2.106 130 D HA -0.292 4.348 4.640 -0.001 0.000 0.191 130 D C 2.166 178.470 176.300 0.007 0.000 0.997 130 D CA 1.848 55.705 54.000 -0.239 0.000 0.834 130 D CB -0.200 40.555 40.800 -0.075 0.000 0.956 130 D HN 0.361 nan 8.370 nan 0.000 0.448 131 F N 0.067 120.095 119.950 0.131 0.000 2.365 131 F HA 0.167 4.694 4.527 -0.000 0.000 0.300 131 F C 1.883 177.793 175.800 0.184 0.000 1.090 131 F CA 0.547 58.731 58.000 0.306 0.000 1.408 131 F CB -0.673 38.538 39.000 0.351 0.000 1.060 131 F HN -0.096 nan 8.300 nan 0.000 0.534 132 E N 1.508 121.788 120.200 0.134 0.000 2.046 132 E HA -0.093 4.256 4.350 -0.001 0.000 0.190 132 E C 2.447 179.236 176.600 0.314 0.000 0.982 132 E CA 1.344 57.894 56.400 0.250 0.000 0.800 132 E CB -0.473 29.264 29.700 0.061 0.000 0.756 132 E HN 0.532 nan 8.360 nan 0.000 0.449 133 I N 0.789 121.411 120.570 0.085 0.000 2.142 133 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 133 I C 2.549 178.654 176.117 -0.021 0.000 1.078 133 I CA 1.265 62.528 61.300 -0.062 0.000 1.343 133 I CB -0.247 37.481 38.000 -0.454 0.000 1.046 133 I HN -0.032 nan 8.210 nan 0.000 0.405 134 R N 0.632 121.128 120.500 -0.008 0.000 2.152 134 R HA -0.087 4.253 4.340 -0.001 0.000 0.232 134 R C 2.349 178.704 176.300 0.091 0.000 1.117 134 R CA 1.207 57.280 56.100 -0.044 0.000 0.981 134 R CB -0.375 29.718 30.300 -0.344 0.000 0.870 134 R HN 0.403 nan 8.270 nan 0.000 0.451 135 A N 0.753 123.707 122.820 0.225 0.000 1.897 135 A HA -0.206 4.114 4.320 -0.001 0.000 0.215 135 A C 2.102 179.810 177.584 0.206 0.000 1.181 135 A CA 1.244 53.435 52.037 0.255 0.000 0.620 135 A CB -0.345 18.832 19.000 0.294 0.000 0.821 135 A HN 0.223 nan 8.150 nan 0.000 0.443 136 Q N 0.272 120.207 119.800 0.225 0.000 2.124 136 Q HA -0.084 4.255 4.340 -0.001 0.000 0.202 136 Q C 1.735 177.856 176.000 0.201 0.000 0.977 136 Q CA 1.795 57.728 55.803 0.217 0.000 0.850 136 Q CB -0.551 28.312 28.738 0.208 0.000 0.901 136 Q HN 0.653 nan 8.270 nan 0.000 0.429 137 L N -0.129 121.177 121.223 0.138 0.000 2.044 137 L HA -0.091 4.248 4.340 -0.001 0.000 0.205 137 L C 2.592 179.500 176.870 0.063 0.000 1.075 137 L CA 1.649 56.560 54.840 0.119 0.000 0.747 137 L CB -1.102 40.902 42.059 -0.091 0.000 0.903 137 L HN 0.446 nan 8.230 nan 0.000 0.435 138 T N -3.315 111.267 114.554 0.046 0.000 2.770 138 T HA -0.151 4.198 4.350 -0.001 0.000 0.263 138 T C 1.893 176.640 174.700 0.079 0.000 1.039 138 T CA 0.664 62.804 62.100 0.068 0.000 1.142 138 T CB -0.176 68.805 68.868 0.189 0.000 0.868 138 T HN 0.166 nan 8.240 nan 0.000 0.435 139 Q N 0.727 120.583 119.800 0.093 0.000 2.083 139 Q HA 0.122 4.462 4.340 -0.001 0.000 0.198 139 Q C 2.399 178.408 176.000 0.014 0.000 0.969 139 Q CA 0.998 56.845 55.803 0.074 0.000 0.838 139 Q CB -0.265 28.537 28.738 0.105 0.000 0.900 139 Q HN 0.505 nan 8.270 nan 0.000 0.436 140 I N -0.622 119.911 120.570 -0.061 0.000 3.081 140 I HA -0.051 4.119 4.170 -0.001 0.000 0.274 140 I C 1.433 177.271 176.117 -0.464 0.000 1.178 140 I CA 0.887 62.016 61.300 -0.286 0.000 1.460 140 I CB -0.627 37.096 38.000 -0.461 0.000 1.137 140 I HN 0.243 nan 8.210 nan 0.000 0.443 141 H N 0.352 119.391 119.070 -0.051 0.000 2.755 141 H HA 0.364 4.920 4.556 -0.000 0.000 0.273 141 H C 1.494 176.773 175.328 -0.083 0.000 1.055 141 H CA 0.817 56.815 56.048 -0.084 0.000 1.191 141 H CB 0.963 30.647 29.762 -0.129 0.000 1.536 141 H HN 0.372 nan 8.280 nan 0.000 0.529 142 G N 1.518 110.328 108.800 0.017 0.000 2.176 142 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.253 142 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.253 142 G C 0.326 175.214 174.900 -0.021 0.000 0.979 142 G CA 0.026 45.132 45.100 0.010 0.000 0.641 142 G HN 0.361 nan 8.290 nan 0.000 0.530 143 L N -0.002 121.161 121.223 -0.099 0.000 2.578 143 L HA 0.125 4.464 4.340 -0.001 0.000 0.279 143 L C 1.728 178.480 176.870 -0.196 0.000 1.227 143 L CA 1.053 55.709 54.840 -0.307 0.000 0.900 143 L CB -0.092 41.617 42.059 -0.582 0.000 1.144 143 L HN 0.594 nan 8.230 nan 0.000 0.496 144 Y N 1.482 121.831 120.300 0.082 0.000 4.929 144 Y HA -0.341 4.208 4.550 -0.001 0.000 0.253 144 Y C 1.737 177.691 175.900 0.090 0.000 0.946 144 Y CA 1.202 59.361 58.100 0.099 0.000 1.905 144 Y CB -1.557 36.985 38.460 0.136 0.000 1.400 144 Y HN 0.628 nan 8.280 nan 0.000 0.531 145 R N 0.594 121.206 120.500 0.186 0.000 2.140 145 R HA 0.188 4.528 4.340 -0.001 0.000 0.213 145 R C 0.813 177.180 176.300 0.112 0.000 1.059 145 R CA 1.109 57.291 56.100 0.138 0.000 1.000 145 R CB 0.192 30.553 30.300 0.101 0.000 0.910 145 R HN 0.380 nan 8.270 nan 0.000 0.455 146 S N -1.091 114.673 115.700 0.106 0.000 2.632 146 S HA 0.192 4.661 4.470 -0.001 0.000 0.289 146 S C 0.747 175.409 174.600 0.102 0.000 1.115 146 S CA -0.676 57.579 58.200 0.092 0.000 0.889 146 S CB 1.853 65.099 63.200 0.077 0.000 1.116 146 S HN 0.099 nan 8.310 nan 0.000 0.486 147 S N 0.151 115.903 115.700 0.087 0.000 2.442 147 S HA -0.152 4.317 4.470 -0.001 0.000 0.236 147 S C 0.985 175.641 174.600 0.093 0.000 1.007 147 S CA 1.195 59.447 58.200 0.086 0.000 0.965 147 S CB -0.808 62.430 63.200 0.064 0.000 0.773 147 S HN 0.896 nan 8.310 nan 0.000 0.504 148 D N 0.805 121.267 120.400 0.103 0.000 2.336 148 D HA 0.102 4.741 4.640 -0.001 0.000 0.228 148 D C -0.019 176.420 176.300 0.230 0.000 1.120 148 D CA -0.137 53.944 54.000 0.135 0.000 0.839 148 D CB -0.049 40.819 40.800 0.113 0.000 0.932 148 D HN 0.344 nan 8.370 nan 0.000 0.509 149 K N 0.422 120.910 120.400 0.145 0.000 3.050 149 K HA 0.133 4.453 4.320 -0.001 0.000 0.185 149 K C -0.227 176.413 176.600 0.067 0.000 1.147 149 K CA -0.078 56.251 56.287 0.070 0.000 0.916 149 K CB 1.135 33.639 32.500 0.005 0.000 1.119 149 K HN 0.066 nan 8.250 nan 0.000 0.605 150 T N -3.166 111.453 114.554 0.108 0.000 3.209 150 T HA 0.318 4.667 4.350 -0.001 0.000 0.295 150 T C 0.544 175.350 174.700 0.177 0.000 0.977 150 T CA -0.275 61.937 62.100 0.187 0.000 0.922 150 T CB 1.000 69.981 68.868 0.189 0.000 1.152 150 T HN 0.349 nan 8.240 nan 0.000 0.527 151 G N -1.218 107.641 108.800 0.098 0.000 2.663 151 G HA2 0.764 4.724 3.960 -0.001 0.000 0.299 151 G HA3 0.764 4.724 3.960 -0.001 0.000 0.299 151 G C -0.235 174.688 174.900 0.039 0.000 1.372 151 G CA -0.217 44.940 45.100 0.095 0.000 0.781 151 G HN 1.077 nan 8.290 nan 0.000 0.491 152 G N -1.590 107.248 108.800 0.063 0.000 2.236 152 G HA2 0.621 4.581 3.960 -0.001 0.000 0.231 152 G HA3 0.621 4.581 3.960 -0.001 0.000 0.231 152 G C -0.948 174.013 174.900 0.102 0.000 1.334 152 G CA 0.550 45.673 45.100 0.038 0.000 1.137 152 G HN 2.461 nan 8.290 nan 0.000 0.482 153 Y N -2.337 117.949 120.300 -0.023 0.000 2.774 153 Y HA 0.703 5.253 4.550 -0.000 0.000 0.346 153 Y C -1.360 174.565 175.900 0.042 0.000 1.222 153 Y CA -1.743 56.321 58.100 -0.060 0.000 1.088 153 Y CB 0.443 38.848 38.460 -0.092 0.000 1.354 153 Y HN 1.472 nan 8.280 nan 0.000 0.455 154 W N 1.556 122.900 121.300 0.074 0.000 2.844 154 W HA 0.833 5.492 4.660 -0.001 0.000 0.340 154 W C -1.951 174.738 176.519 0.284 0.000 1.093 154 W CA -1.216 56.132 57.345 0.006 0.000 1.212 154 W CB 2.250 31.683 29.460 -0.044 0.000 1.422 154 W HN 0.849 nan 8.180 nan 0.000 0.515 155 K N 2.842 123.645 120.400 0.672 0.000 2.468 155 K HA 0.577 4.897 4.320 -0.001 0.000 0.252 155 K C -1.548 175.329 176.600 0.461 0.000 0.932 155 K CA -0.709 55.896 56.287 0.529 0.000 0.794 155 K CB 2.489 35.209 32.500 0.366 0.000 1.241 155 K HN 0.634 nan 8.250 nan 0.000 0.428 156 I N 2.810 123.662 120.570 0.469 0.000 2.404 156 I HA 0.266 4.435 4.170 -0.001 0.000 0.293 156 I C -0.588 175.680 176.117 0.252 0.000 0.992 156 I CA -0.690 60.812 61.300 0.337 0.000 1.149 156 I CB 2.247 40.485 38.000 0.397 0.000 1.315 156 I HN 0.558 nan 8.210 nan 0.000 0.446 157 T N 6.654 121.307 114.554 0.165 0.000 2.791 157 T HA 0.470 4.819 4.350 -0.001 0.000 0.288 157 T C 0.060 174.821 174.700 0.100 0.000 0.999 157 T CA -0.686 61.479 62.100 0.108 0.000 0.952 157 T CB 1.097 70.008 68.868 0.073 0.000 0.938 157 T HN 0.265 nan 8.240 nan 0.000 0.444 158 M N 2.617 122.275 119.600 0.096 0.000 2.227 158 M HA 0.330 4.809 4.480 -0.001 0.000 0.316 158 M C 1.501 177.832 176.300 0.051 0.000 1.144 158 M CA -0.802 54.551 55.300 0.089 0.000 1.121 158 M CB 0.195 32.862 32.600 0.111 0.000 1.440 158 M HN 0.376 nan 8.290 nan 0.000 0.473 159 N N 1.762 120.490 118.700 0.045 0.000 2.192 159 N HA -0.190 4.550 4.740 -0.001 0.000 0.188 159 N C 0.768 176.291 175.510 0.022 0.000 1.013 159 N CA 1.610 54.679 53.050 0.031 0.000 0.863 159 N CB -0.343 38.161 38.487 0.029 0.000 0.990 159 N HN 0.625 nan 8.380 nan 0.000 0.430 160 D N -1.505 118.908 120.400 0.020 0.000 2.349 160 D HA 0.112 4.751 4.640 -0.001 0.000 0.224 160 D C 1.165 177.464 176.300 -0.002 0.000 1.029 160 D CA 0.720 54.725 54.000 0.009 0.000 0.879 160 D CB -0.332 40.473 40.800 0.009 0.000 0.906 160 D HN 0.232 nan 8.370 nan 0.000 0.528 161 G N -0.805 107.995 108.800 -0.000 0.000 2.159 161 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.227 161 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.227 161 G C 0.281 175.158 174.900 -0.037 0.000 0.986 161 G CA 0.120 45.212 45.100 -0.013 0.000 0.651 161 G HN 0.436 nan 8.290 nan 0.000 0.523 162 S N 0.874 116.547 115.700 -0.046 0.000 2.565 162 S HA 0.670 5.140 4.470 -0.001 0.000 0.276 162 S C 0.626 175.138 174.600 -0.148 0.000 1.326 162 S CA 0.709 58.839 58.200 -0.117 0.000 1.045 162 S CB 1.094 64.225 63.200 -0.116 0.000 0.918 162 S HN 1.253 nan 8.310 nan 0.000 0.505 163 T N 1.201 115.599 114.554 -0.261 0.000 2.916 163 T HA 0.711 5.061 4.350 -0.001 0.000 0.292 163 T C -1.509 172.923 174.700 -0.447 0.000 1.055 163 T CA -0.639 61.336 62.100 -0.207 0.000 1.009 163 T CB 0.855 69.675 68.868 -0.080 0.000 1.118 163 T HN 0.417 nan 8.240 nan 0.000 0.497 164 Y N 0.121 120.486 120.300 0.108 0.000 2.462 164 Y HA 0.707 5.257 4.550 -0.000 0.000 0.346 164 Y C 0.163 176.121 175.900 0.096 0.000 0.976 164 Y CA -0.800 57.380 58.100 0.133 0.000 1.044 164 Y CB 2.584 41.210 38.460 0.278 0.000 1.230 164 Y HN 0.902 nan 8.280 nan 0.000 0.455 165 Q N 1.244 121.040 119.800 -0.008 0.000 2.418 165 Q HA 0.756 5.096 4.340 -0.001 0.000 0.282 165 Q C -1.741 173.884 176.000 -0.625 0.000 1.044 165 Q CA -0.672 54.958 55.803 -0.289 0.000 0.813 165 Q CB 2.462 31.101 28.738 -0.166 0.000 1.428 165 Q HN 0.653 nan 8.270 nan 0.000 0.402 166 S N 1.242 116.385 115.700 -0.928 0.000 2.536 166 S HA 0.257 4.726 4.470 -0.001 0.000 0.271 166 S C -1.989 172.361 174.600 -0.417 0.000 1.134 166 S CA -0.660 57.084 58.200 -0.761 0.000 0.897 166 S CB 1.548 64.099 63.200 -1.082 0.000 1.094 166 S HN 0.690 nan 8.310 nan 0.000 0.473 167 D N 3.498 123.784 120.400 -0.190 0.000 2.316 167 D HA 0.216 4.856 4.640 -0.001 0.000 0.245 167 D C 1.192 177.506 176.300 0.024 0.000 1.171 167 D CA -0.275 53.699 54.000 -0.044 0.000 0.856 167 D CB 0.745 41.525 40.800 -0.033 0.000 1.090 167 D HN 0.584 nan 8.370 nan 0.000 0.476 168 L N 2.802 124.067 121.223 0.069 0.000 2.549 168 L HA -0.110 4.229 4.340 -0.001 0.000 0.229 168 L C 1.889 178.925 176.870 0.277 0.000 1.158 168 L CA 0.637 55.573 54.840 0.159 0.000 0.842 168 L CB -0.367 41.738 42.059 0.077 0.000 0.952 168 L HN 0.353 nan 8.230 nan 0.000 0.452 169 S N -2.047 113.762 115.700 0.182 0.000 2.557 169 S HA 0.204 4.673 4.470 -0.001 0.000 0.223 169 S C 0.457 175.124 174.600 0.112 0.000 0.969 169 S CA -0.474 57.834 58.200 0.180 0.000 0.927 169 S CB 0.215 63.491 63.200 0.127 0.000 0.806 169 S HN 0.278 nan 8.310 nan 0.000 0.489 170 K N 0.640 121.104 120.400 0.108 0.000 2.480 170 K HA 0.457 4.776 4.320 -0.001 0.000 0.258 170 K C -1.076 175.593 176.600 0.114 0.000 0.990 170 K CA -0.921 55.406 56.287 0.065 0.000 0.857 170 K CB 1.782 34.294 32.500 0.020 0.000 1.384 170 K HN 0.037 nan 8.250 nan 0.000 0.446 171 K N 1.165 121.611 120.400 0.077 0.000 2.237 171 K HA 0.135 4.454 4.320 -0.001 0.000 0.270 171 K C -0.599 176.085 176.600 0.141 0.000 1.015 171 K CA -0.399 55.968 56.287 0.134 0.000 0.949 171 K CB 0.357 32.839 32.500 -0.030 0.000 0.976 171 K HN 0.431 nan 8.250 nan 0.000 0.472 172 F N 2.771 122.801 119.950 0.134 0.000 2.623 172 F HA -0.075 4.451 4.527 -0.001 0.000 0.383 172 F C 0.413 176.151 175.800 -0.103 0.000 1.077 172 F CA 0.484 58.486 58.000 0.004 0.000 1.268 172 F CB 0.373 39.335 39.000 -0.062 0.000 1.053 172 F HN 0.601 nan 8.300 nan 0.000 0.571 173 E N 5.696 125.343 120.200 -0.923 0.000 1.791 173 E HA -0.014 4.336 4.350 -0.001 0.000 0.263 173 E C 0.146 176.444 176.600 -0.502 0.000 1.213 173 E CA -0.068 56.007 56.400 -0.541 0.000 0.991 173 E CB -0.051 29.402 29.700 -0.412 0.000 1.068 173 E HN 0.779 nan 8.360 nan 0.000 0.417 174 Y N 2.280 122.557 120.300 -0.039 0.000 2.224 174 Y HA -0.270 4.280 4.550 -0.000 0.000 0.289 174 Y C 2.246 178.253 175.900 0.179 0.000 1.146 174 Y CA 1.618 59.850 58.100 0.220 0.000 1.182 174 Y CB -0.084 38.524 38.460 0.246 0.000 0.983 174 Y HN 0.593 nan 8.280 nan 0.000 0.524 175 N N -0.525 118.320 118.700 0.242 0.000 2.573 175 N HA -0.091 4.648 4.740 -0.001 0.000 0.187 175 N C 0.801 176.435 175.510 0.206 0.000 1.107 175 N CA 1.602 54.766 53.050 0.189 0.000 0.918 175 N CB -0.633 37.924 38.487 0.116 0.000 0.966 175 N HN 0.450 nan 8.380 nan 0.000 0.448 176 T N -3.698 110.982 114.554 0.211 0.000 3.170 176 T HA 0.144 4.494 4.350 -0.001 0.000 0.288 176 T C 0.176 175.085 174.700 0.347 0.000 0.992 176 T CA -0.636 61.665 62.100 0.333 0.000 0.909 176 T CB 0.273 69.254 68.868 0.189 0.000 1.133 176 T HN 0.142 nan 8.240 nan 0.000 0.530 177 E N 2.286 122.699 120.200 0.356 0.000 2.502 177 E HA 0.056 4.405 4.350 -0.001 0.000 0.261 177 E C -0.189 176.671 176.600 0.432 0.000 0.974 177 E CA 0.062 56.720 56.400 0.430 0.000 0.936 177 E CB 0.495 30.574 29.700 0.632 0.000 0.926 177 E HN 0.165 nan 8.360 nan 0.000 0.459 178 K N 4.184 124.763 120.400 0.298 0.000 2.090 178 K HA 0.375 4.694 4.320 -0.001 0.000 0.249 178 K C -2.359 174.274 176.600 0.055 0.000 0.995 178 K CA -2.102 54.321 56.287 0.226 0.000 0.914 178 K CB 0.423 33.057 32.500 0.223 0.000 1.057 178 K HN 0.395 nan 8.250 nan 0.000 0.462 179 P HA 0.077 nan 4.420 nan 0.000 0.267 179 P C -2.357 174.788 177.300 -0.259 0.000 1.200 179 P CA -0.721 62.295 63.100 -0.140 0.000 0.772 179 P CB -0.263 31.457 31.700 0.034 0.000 0.855 180 P HA 0.019 nan 4.420 nan 0.000 0.266 180 P C -0.324 176.880 177.300 -0.161 0.000 1.193 180 P CA 0.592 63.535 63.100 -0.262 0.000 0.770 180 P CB 0.135 31.738 31.700 -0.160 0.000 0.836 181 I N -1.075 119.390 120.570 -0.175 0.000 2.910 181 I HA 0.520 4.690 4.170 -0.001 0.000 0.310 181 I C -0.315 175.752 176.117 -0.084 0.000 1.043 181 I CA -1.126 60.102 61.300 -0.119 0.000 1.053 181 I CB 1.755 39.657 38.000 -0.163 0.000 1.242 181 I HN 0.039 nan 8.210 nan 0.000 0.452 182 N N 3.668 122.343 118.700 -0.041 0.000 2.408 182 N HA 0.265 5.005 4.740 -0.001 0.000 0.257 182 N C 1.093 176.583 175.510 -0.034 0.000 1.064 182 N CA -0.273 52.761 53.050 -0.028 0.000 0.952 182 N CB 1.972 40.458 38.487 -0.003 0.000 1.093 182 N HN 0.794 nan 8.380 nan 0.000 0.490 183 I N -0.665 119.873 120.570 -0.053 0.000 2.614 183 I HA -0.170 3.999 4.170 -0.001 0.000 0.258 183 I C 1.032 177.140 176.117 -0.015 0.000 1.189 183 I CA 1.143 62.408 61.300 -0.059 0.000 1.462 183 I CB -0.216 37.721 38.000 -0.105 0.000 1.092 183 I HN 0.205 nan 8.210 nan 0.000 0.442 184 D N 0.979 121.379 120.400 -0.001 0.000 2.371 184 D HA -0.158 4.482 4.640 -0.001 0.000 0.221 184 D C 1.473 177.785 176.300 0.020 0.000 0.986 184 D CA 0.731 54.740 54.000 0.014 0.000 0.899 184 D CB -0.433 40.376 40.800 0.015 0.000 0.902 184 D HN 0.580 nan 8.370 nan 0.000 0.530 185 E N -0.337 119.875 120.200 0.019 0.000 2.481 185 E HA 0.212 4.562 4.350 -0.001 0.000 0.198 185 E C 0.163 176.788 176.600 0.042 0.000 1.027 185 E CA -0.283 56.136 56.400 0.030 0.000 0.900 185 E CB 0.552 30.272 29.700 0.033 0.000 0.993 185 E HN 0.351 nan 8.360 nan 0.000 0.482 186 I N 2.160 122.753 120.570 0.037 0.000 2.436 186 I HA -0.023 4.147 4.170 -0.001 0.000 0.289 186 I C 1.514 177.662 176.117 0.051 0.000 1.083 186 I CA 0.123 61.453 61.300 0.050 0.000 1.372 186 I CB 0.817 38.835 38.000 0.030 0.000 1.408 186 I HN -0.020 nan 8.210 nan 0.000 0.516 187 K N 4.265 124.698 120.400 0.056 0.000 1.980 187 K HA -0.042 4.278 4.320 -0.001 0.000 0.208 187 K C 0.597 177.227 176.600 0.050 0.000 1.043 187 K CA 1.428 57.744 56.287 0.048 0.000 0.938 187 K CB 0.275 32.801 32.500 0.044 0.000 0.724 187 K HN 0.800 nan 8.250 nan 0.000 0.438 188 T N -1.920 112.669 114.554 0.057 0.000 2.868 188 T HA 0.569 4.918 4.350 -0.001 0.000 0.306 188 T C -0.553 174.185 174.700 0.064 0.000 1.224 188 T CA -0.994 61.137 62.100 0.053 0.000 1.012 188 T CB 1.701 70.594 68.868 0.042 0.000 1.221 188 T HN 0.045 nan 8.240 nan 0.000 0.499 189 I N 1.430 122.024 120.570 0.040 0.000 2.478 189 I HA 0.478 4.648 4.170 -0.001 0.000 0.287 189 I C -0.613 175.500 176.117 -0.007 0.000 1.042 189 I CA -0.817 60.501 61.300 0.031 0.000 1.067 189 I CB 2.104 40.090 38.000 -0.023 0.000 1.233 189 I HN 0.723 nan 8.210 nan 0.000 0.431 190 E N 4.589 124.817 120.200 0.046 0.000 2.244 190 E HA 0.867 5.217 4.350 -0.001 0.000 0.266 190 E C -0.941 175.623 176.600 -0.061 0.000 0.914 190 E CA -0.941 55.453 56.400 -0.011 0.000 0.794 190 E CB 2.715 32.450 29.700 0.057 0.000 1.210 190 E HN 0.665 nan 8.360 nan 0.000 0.414 191 A N 2.017 124.713 122.820 -0.207 0.000 2.459 191 A HA 0.515 4.835 4.320 -0.001 0.000 0.296 191 A C -1.249 176.089 177.584 -0.410 0.000 1.039 191 A CA -0.685 51.162 52.037 -0.317 0.000 0.698 191 A CB 1.233 20.075 19.000 -0.263 0.000 1.261 191 A HN 0.587 nan 8.150 nan 0.000 0.405 192 E N 1.733 121.588 120.200 -0.575 0.000 2.256 192 E HA 0.530 4.879 4.350 -0.001 0.000 0.268 192 E C -1.256 175.154 176.600 -0.318 0.000 0.877 192 E CA -0.455 55.698 56.400 -0.411 0.000 0.757 192 E CB 2.355 31.846 29.700 -0.348 0.000 1.183 192 E HN 0.628 nan 8.360 nan 0.000 0.418 193 I N 2.736 123.152 120.570 -0.256 0.000 2.377 193 I HA 0.315 4.485 4.170 -0.001 0.000 0.293 193 I C -0.051 175.982 176.117 -0.140 0.000 0.987 193 I CA -0.366 60.800 61.300 -0.223 0.000 1.185 193 I CB 1.291 39.112 38.000 -0.299 0.000 1.341 193 I HN 0.468 nan 8.210 nan 0.000 0.455 194 N N 0.000 118.696 118.700 -0.006 0.000 1.763 194 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 194 N CA 0.000 53.150 53.050 0.166 0.000 0.885 194 N CB 0.000 38.558 38.487 0.118 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667