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 1ts3_1_A 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 0.000 174.631 174.600 0.052 0.000 1.055 1 S CA 0.000 58.226 58.200 0.044 0.000 1.107 1 S CB 0.000 63.221 63.200 0.036 0.000 0.593 2 T N 0.926 115.514 114.554 0.058 0.000 2.940 2 T HA 0.729 5.080 4.350 0.001 0.000 0.288 2 T C -0.060 174.672 174.700 0.055 0.000 1.045 2 T CA -0.783 61.357 62.100 0.068 0.000 1.018 2 T CB 0.913 69.835 68.868 0.089 0.000 1.151 2 T HN 0.887 nan 8.240 nan 0.000 0.529 3 N N -0.267 118.466 118.700 0.055 0.000 2.458 3 N HA 0.287 5.028 4.740 0.001 0.000 0.271 3 N C 0.080 175.611 175.510 0.035 0.000 1.210 3 N CA -0.624 52.451 53.050 0.041 0.000 0.978 3 N CB 0.219 38.728 38.487 0.037 0.000 1.206 3 N HN 0.487 nan 8.380 nan 0.000 0.536 4 D N -1.062 119.352 120.400 0.024 0.000 2.263 4 D HA -0.146 4.495 4.640 0.001 0.000 0.208 4 D C 1.152 177.455 176.300 0.006 0.000 0.971 4 D CA 0.936 54.946 54.000 0.017 0.000 0.867 4 D CB -0.349 40.458 40.800 0.012 0.000 0.929 4 D HN 0.727 nan 8.370 nan 0.000 0.492 5 N N 0.218 118.921 118.700 0.005 0.000 2.142 5 N HA -0.117 4.624 4.740 0.001 0.000 0.186 5 N C 1.551 177.039 175.510 -0.036 0.000 1.023 5 N CA 0.786 53.829 53.050 -0.011 0.000 0.852 5 N CB -0.036 38.452 38.487 0.001 0.000 0.998 5 N HN -0.053 nan 8.380 nan 0.000 0.424 6 I N 0.997 121.561 120.570 -0.010 0.000 2.361 6 I HA -0.183 3.988 4.170 0.001 0.000 0.251 6 I C 1.941 178.031 176.117 -0.044 0.000 1.133 6 I CA 1.198 62.482 61.300 -0.027 0.000 1.413 6 I CB -0.918 37.141 38.000 0.099 0.000 1.073 6 I HN 0.293 nan 8.210 nan 0.000 0.424 7 K N 0.405 120.810 120.400 0.007 0.000 2.057 7 K HA -0.152 4.168 4.320 0.001 0.000 0.206 7 K C 1.717 178.326 176.600 0.015 0.000 1.050 7 K CA 1.197 57.501 56.287 0.029 0.000 0.935 7 K CB -0.077 32.445 32.500 0.037 0.000 0.715 7 K HN 0.265 nan 8.250 nan 0.000 0.439 8 D N 1.220 121.616 120.400 -0.007 0.000 2.117 8 D HA -0.144 4.497 4.640 0.001 0.000 0.197 8 D C 1.983 178.286 176.300 0.006 0.000 0.987 8 D CA 1.055 55.056 54.000 0.001 0.000 0.829 8 D CB -0.149 40.635 40.800 -0.027 0.000 0.961 8 D HN 0.132 nan 8.370 nan 0.000 0.460 9 L N 0.266 121.429 121.223 -0.099 0.000 2.083 9 L HA -0.163 4.178 4.340 0.001 0.000 0.209 9 L C 2.473 179.337 176.870 -0.010 0.000 1.083 9 L CA 0.414 55.163 54.840 -0.151 0.000 0.752 9 L CB -0.381 41.279 42.059 -0.664 0.000 0.899 9 L HN 0.077 nan 8.230 nan 0.000 0.433 10 L N 0.005 121.207 121.223 -0.035 0.000 2.046 10 L HA -0.222 4.119 4.340 0.001 0.000 0.208 10 L C 2.029 179.019 176.870 0.201 0.000 1.077 10 L CA 1.916 56.881 54.840 0.207 0.000 0.747 10 L CB -0.691 41.487 42.059 0.198 0.000 0.896 10 L HN 0.156 nan 8.230 nan 0.000 0.432 11 D N -1.222 119.263 120.400 0.141 0.000 2.117 11 D HA -0.256 4.384 4.640 0.001 0.000 0.197 11 D C 1.858 178.242 176.300 0.140 0.000 0.987 11 D CA 1.301 55.376 54.000 0.125 0.000 0.829 11 D CB -0.372 40.492 40.800 0.106 0.000 0.961 11 D HN 0.579 nan 8.370 nan 0.000 0.460 12 W N 0.351 121.614 121.300 -0.062 0.000 2.354 12 W HA -0.241 4.420 4.660 0.001 0.000 0.315 12 W C 1.300 177.700 176.519 -0.199 0.000 1.206 12 W CA 0.949 58.183 57.345 -0.184 0.000 1.290 12 W CB -0.406 28.854 29.460 -0.333 0.000 1.152 12 W HN 0.030 nan 8.180 nan 0.000 0.489 13 Y N 1.064 121.510 120.300 0.243 0.000 2.546 13 Y HA -0.094 4.456 4.550 0.001 0.000 0.287 13 Y C 2.675 178.636 175.900 0.102 0.000 1.158 13 Y CA 1.452 59.656 58.100 0.174 0.000 1.307 13 Y CB -0.580 38.119 38.460 0.399 0.000 1.036 13 Y HN -0.061 nan 8.280 nan 0.000 0.532 14 S N -1.947 113.865 115.700 0.187 0.000 2.540 14 S HA 0.002 4.473 4.470 0.001 0.000 0.218 14 S C 1.365 175.977 174.600 0.020 0.000 0.977 14 S CA 0.193 58.469 58.200 0.127 0.000 0.918 14 S CB -0.433 62.853 63.200 0.142 0.000 0.806 14 S HN 0.263 nan 8.310 nan 0.000 0.496 15 S N 1.012 116.666 115.700 -0.076 0.000 2.679 15 S HA 0.549 5.020 4.470 0.001 0.000 0.233 15 S C 1.213 175.697 174.600 -0.193 0.000 0.951 15 S CA -0.013 58.105 58.200 -0.137 0.000 0.973 15 S CB -1.050 62.047 63.200 -0.171 0.000 0.778 15 S HN 1.304 nan 8.310 nan 0.000 0.477 16 G N 1.112 109.812 108.800 -0.166 0.000 2.697 16 G HA2 -0.027 3.934 3.960 0.001 0.000 0.240 16 G HA3 -0.027 3.934 3.960 0.001 0.000 0.240 16 G C -0.272 174.417 174.900 -0.351 0.000 1.346 16 G CA -0.275 44.714 45.100 -0.185 0.000 0.887 16 G HN 1.826 nan 8.290 nan 0.000 0.569 17 S N -1.108 114.410 115.700 -0.303 0.000 2.615 17 S HA 0.668 5.138 4.470 0.001 0.000 0.269 17 S C -1.906 172.569 174.600 -0.210 0.000 1.161 17 S CA -0.519 57.434 58.200 -0.413 0.000 0.817 17 S CB 2.446 65.247 63.200 -0.665 0.000 1.131 17 S HN 0.835 nan 8.310 nan 0.000 0.467 18 D N 1.408 121.716 120.400 -0.154 0.000 2.193 18 D HA 0.646 5.287 4.640 0.001 0.000 0.244 18 D C -0.863 175.383 176.300 -0.090 0.000 1.064 18 D CA 0.054 53.988 54.000 -0.111 0.000 0.845 18 D CB 1.734 42.552 40.800 0.031 0.000 1.148 18 D HN 0.528 nan 8.370 nan 0.000 0.464 19 T N 2.067 116.440 114.554 -0.302 0.000 2.812 19 T HA 0.562 4.913 4.350 0.001 0.000 0.282 19 T C -0.734 173.643 174.700 -0.538 0.000 0.990 19 T CA -0.478 61.481 62.100 -0.235 0.000 0.960 19 T CB 0.401 69.168 68.868 -0.168 0.000 0.948 19 T HN 0.097 nan 8.240 nan 0.000 0.438 20 F N 1.814 121.739 119.950 -0.042 0.000 2.561 20 F HA 0.539 5.066 4.527 0.001 0.000 0.313 20 F C 0.510 176.289 175.800 -0.036 0.000 1.126 20 F CA -0.855 57.112 58.000 -0.055 0.000 0.918 20 F CB 2.280 41.230 39.000 -0.085 0.000 1.199 20 F HN 0.511 nan 8.300 nan 0.000 0.444 21 T N -0.678 113.952 114.554 0.127 0.000 2.856 21 T HA 0.434 4.785 4.350 0.001 0.000 0.283 21 T C -0.080 174.651 174.700 0.052 0.000 1.008 21 T CA -0.770 61.369 62.100 0.064 0.000 0.997 21 T CB 1.522 70.404 68.868 0.024 0.000 0.992 21 T HN 0.641 nan 8.240 nan 0.000 0.454 22 N N 0.887 119.599 118.700 0.019 0.000 2.754 22 N HA -0.171 4.569 4.740 0.001 0.000 0.248 22 N C -0.204 175.303 175.510 -0.004 0.000 1.093 22 N CA 0.828 53.879 53.050 0.001 0.000 0.699 22 N CB -1.485 37.006 38.487 0.007 0.000 1.016 22 N HN 0.733 nan 8.380 nan 0.000 0.552 23 S N 0.081 115.773 115.700 -0.013 0.000 2.624 23 S HA 0.258 4.729 4.470 0.001 0.000 0.263 23 S C 0.244 174.809 174.600 -0.059 0.000 1.287 23 S CA -0.478 57.700 58.200 -0.036 0.000 0.990 23 S CB 1.558 64.723 63.200 -0.058 0.000 0.950 23 S HN 0.344 nan 8.310 nan 0.000 0.561 24 E N 0.675 120.840 120.200 -0.059 0.000 2.210 24 E HA 0.401 4.752 4.350 0.001 0.000 0.266 24 E C -1.446 175.124 176.600 -0.050 0.000 0.883 24 E CA -0.686 55.684 56.400 -0.051 0.000 0.761 24 E CB 1.194 30.875 29.700 -0.031 0.000 1.156 24 E HN 0.324 nan 8.360 nan 0.000 0.412 25 V N 6.457 126.345 119.914 -0.044 0.000 2.479 25 V HA 0.013 4.133 4.120 0.001 0.000 0.281 25 V C 1.190 177.281 176.094 -0.005 0.000 1.031 25 V CA 0.369 62.657 62.300 -0.020 0.000 1.038 25 V CB 0.748 32.576 31.823 0.009 0.000 0.981 25 V HN 0.815 nan 8.190 nan 0.000 0.478 26 L N 2.457 123.676 121.223 -0.005 0.000 2.316 26 L HA 0.379 4.719 4.340 0.001 0.000 0.207 26 L C 0.505 177.380 176.870 0.008 0.000 1.070 26 L CA 0.658 55.496 54.840 -0.003 0.000 0.820 26 L CB 0.295 42.347 42.059 -0.011 0.000 0.992 26 L HN 0.699 nan 8.230 nan 0.000 0.466 27 D N -1.382 119.026 120.400 0.014 0.000 2.654 27 D HA 0.272 4.912 4.640 0.001 0.000 0.231 27 D C -1.483 174.836 176.300 0.032 0.000 1.239 27 D CA -0.476 53.537 54.000 0.021 0.000 0.790 27 D CB 1.524 42.335 40.800 0.017 0.000 1.480 27 D HN -0.212 nan 8.370 nan 0.000 0.442 28 N N 1.270 119.988 118.700 0.030 0.000 2.581 28 N HA 0.363 5.103 4.740 0.001 0.000 0.279 28 N C -1.593 173.929 175.510 0.020 0.000 1.124 28 N CA -0.360 52.708 53.050 0.030 0.000 0.833 28 N CB 1.177 39.681 38.487 0.029 0.000 1.338 28 N HN 0.382 nan 8.380 nan 0.000 0.533 29 S N 1.700 117.417 115.700 0.029 0.000 2.766 29 S HA 0.577 5.048 4.470 0.001 0.000 0.307 29 S C -0.156 174.458 174.600 0.024 0.000 1.121 29 S CA -0.876 57.338 58.200 0.023 0.000 0.980 29 S CB 1.138 64.354 63.200 0.026 0.000 1.159 29 S HN 0.379 nan 8.310 nan 0.000 0.546 30 L N 1.754 122.989 121.223 0.018 0.000 2.534 30 L HA 0.464 4.804 4.340 0.001 0.000 0.271 30 L C 1.285 178.181 176.870 0.043 0.000 1.178 30 L CA 2.038 56.889 54.840 0.018 0.000 0.907 30 L CB -0.599 41.465 42.059 0.010 0.000 1.164 30 L HN 1.259 nan 8.230 nan 0.000 0.482 31 G N 2.546 111.384 108.800 0.064 0.000 2.159 31 G HA2 -0.223 3.737 3.960 0.001 0.000 0.256 31 G HA3 -0.223 3.737 3.960 0.001 0.000 0.256 31 G C 0.156 175.168 174.900 0.186 0.000 0.977 31 G CA 0.522 45.690 45.100 0.113 0.000 0.652 31 G HN 1.464 nan 8.290 nan 0.000 0.531 32 S N -1.760 114.066 115.700 0.210 0.000 2.636 32 S HA 0.832 5.303 4.470 0.001 0.000 0.266 32 S C -0.985 173.757 174.600 0.236 0.000 1.147 32 S CA -0.453 57.912 58.200 0.275 0.000 0.815 32 S CB 1.942 65.224 63.200 0.137 0.000 1.119 32 S HN 0.798 nan 8.310 nan 0.000 0.470 33 M N 0.835 120.586 119.600 0.251 0.000 2.470 33 M HA 0.517 4.998 4.480 0.001 0.000 0.285 33 M C -1.003 175.358 176.300 0.102 0.000 1.213 33 M CA -0.440 54.956 55.300 0.161 0.000 0.901 33 M CB 2.961 35.677 32.600 0.192 0.000 1.718 33 M HN 0.820 nan 8.290 nan 0.000 0.469 34 R N 2.407 122.937 120.500 0.050 0.000 2.310 34 R HA 0.797 5.138 4.340 0.001 0.000 0.324 34 R C -1.922 174.373 176.300 -0.007 0.000 0.955 34 R CA -0.255 55.850 56.100 0.009 0.000 0.830 34 R CB 0.939 31.240 30.300 0.001 0.000 1.154 34 R HN 0.743 nan 8.270 nan 0.000 0.458 35 I N 3.288 123.837 120.570 -0.036 0.000 2.608 35 I HA 0.330 4.501 4.170 0.001 0.000 0.295 35 I C -0.583 175.480 176.117 -0.090 0.000 1.049 35 I CA -0.935 60.331 61.300 -0.058 0.000 1.063 35 I CB 2.340 40.302 38.000 -0.064 0.000 1.248 35 I HN 0.470 nan 8.210 nan 0.000 0.424 36 K N 5.241 125.593 120.400 -0.080 0.000 2.240 36 K HA 0.377 4.698 4.320 0.001 0.000 0.271 36 K C -0.762 175.777 176.600 -0.102 0.000 1.018 36 K CA -0.606 55.630 56.287 -0.084 0.000 0.874 36 K CB 0.725 33.194 32.500 -0.051 0.000 1.098 36 K HN 0.499 nan 8.250 nan 0.000 0.458 37 N N 1.597 120.206 118.700 -0.152 0.000 2.515 37 N HA -0.007 4.733 4.740 0.001 0.000 0.279 37 N C 0.996 176.483 175.510 -0.038 0.000 1.164 37 N CA -0.008 52.950 53.050 -0.153 0.000 0.982 37 N CB 1.536 39.765 38.487 -0.431 0.000 1.170 37 N HN 0.717 nan 8.380 nan 0.000 0.474 38 T N -2.630 111.938 114.554 0.024 0.000 2.946 38 T HA -0.185 4.166 4.350 0.001 0.000 0.271 38 T C 0.783 175.506 174.700 0.039 0.000 1.104 38 T CA 1.142 63.262 62.100 0.033 0.000 1.114 38 T CB -0.203 68.690 68.868 0.042 0.000 0.867 38 T HN 0.591 nan 8.240 nan 0.000 0.513 39 D N 0.329 120.767 120.400 0.064 0.000 2.340 39 D HA 0.267 4.908 4.640 0.001 0.000 0.220 39 D C 1.659 177.971 176.300 0.020 0.000 1.039 39 D CA 0.568 54.601 54.000 0.055 0.000 0.866 39 D CB -0.516 40.346 40.800 0.103 0.000 0.913 39 D HN 0.579 nan 8.370 nan 0.000 0.523 40 G N 0.149 108.952 108.800 0.006 0.000 2.259 40 G HA2 -0.267 3.694 3.960 0.001 0.000 0.217 40 G HA3 -0.267 3.694 3.960 0.001 0.000 0.217 40 G C 0.473 175.368 174.900 -0.007 0.000 1.001 40 G CA 0.234 45.331 45.100 -0.004 0.000 0.627 40 G HN 0.813 nan 8.290 nan 0.000 0.501 41 S N 1.066 116.768 115.700 0.003 0.000 2.593 41 S HA 0.686 5.157 4.470 0.001 0.000 0.269 41 S C 0.290 174.866 174.600 -0.041 0.000 1.334 41 S CA -0.319 57.898 58.200 0.029 0.000 1.015 41 S CB 1.383 64.697 63.200 0.189 0.000 0.912 41 S HN 0.546 nan 8.310 nan 0.000 0.541 42 I N 1.432 121.971 120.570 -0.051 0.000 2.493 42 I HA 0.423 4.594 4.170 0.001 0.000 0.298 42 I C 0.001 176.051 176.117 -0.112 0.000 0.998 42 I CA -0.489 60.750 61.300 -0.100 0.000 1.137 42 I CB 1.570 39.501 38.000 -0.115 0.000 1.310 42 I HN 0.675 nan 8.210 nan 0.000 0.445 43 S N 5.499 121.115 115.700 -0.141 0.000 2.478 43 S HA 0.528 4.998 4.470 0.001 0.000 0.312 43 S C -0.686 173.838 174.600 -0.125 0.000 1.094 43 S CA -0.437 57.675 58.200 -0.147 0.000 1.081 43 S CB 1.613 64.698 63.200 -0.193 0.000 1.007 43 S HN 0.403 nan 8.310 nan 0.000 0.475 44 L N 6.103 127.228 121.223 -0.164 0.000 2.276 44 L HA 0.642 4.983 4.340 0.001 0.000 0.286 44 L C -1.263 175.593 176.870 -0.023 0.000 1.024 44 L CA -0.147 54.648 54.840 -0.075 0.000 0.826 44 L CB 0.053 42.066 42.059 -0.077 0.000 1.211 44 L HN 0.581 nan 8.230 nan 0.000 0.422 45 I N 6.348 126.922 120.570 0.007 0.000 2.433 45 I HA 0.434 4.604 4.170 0.001 0.000 0.292 45 I C 0.027 176.055 176.117 -0.149 0.000 1.001 45 I CA -0.834 60.416 61.300 -0.083 0.000 1.119 45 I CB 1.798 39.762 38.000 -0.059 0.000 1.289 45 I HN 0.592 nan 8.210 nan 0.000 0.438 46 I N 1.554 121.951 120.570 -0.289 0.000 2.488 46 I HA 0.545 4.716 4.170 0.001 0.000 0.299 46 I C -1.397 174.373 176.117 -0.577 0.000 0.984 46 I CA -0.286 60.874 61.300 -0.234 0.000 1.250 46 I CB 1.380 39.309 38.000 -0.118 0.000 1.389 46 I HN 0.336 nan 8.210 nan 0.000 0.488 47 F N 5.074 125.002 119.950 -0.036 0.000 2.676 47 F HA 0.412 4.939 4.527 0.001 0.000 0.371 47 F C -1.752 174.037 175.800 -0.018 0.000 1.141 47 F CA -1.368 56.593 58.000 -0.065 0.000 1.133 47 F CB 1.410 40.307 39.000 -0.171 0.000 1.376 47 F HN 0.417 nan 8.300 nan 0.000 0.491 48 P HA -0.018 nan 4.420 nan 0.000 0.241 48 P C 0.481 177.857 177.300 0.127 0.000 1.191 48 P CA 0.471 63.635 63.100 0.107 0.000 0.771 48 P CB 0.631 32.383 31.700 0.087 0.000 0.929 49 S N 1.804 117.618 115.700 0.191 0.000 2.499 49 S HA 0.322 4.793 4.470 0.001 0.000 0.279 49 S C -1.345 173.288 174.600 0.055 0.000 1.219 49 S CA -1.745 56.563 58.200 0.179 0.000 1.062 49 S CB 0.868 64.289 63.200 0.368 0.000 0.978 49 S HN -0.060 nan 8.310 nan 0.000 0.489 50 P HA -0.038 nan 4.420 nan 0.000 0.225 50 P C 0.369 177.526 177.300 -0.239 0.000 1.156 50 P CA 0.930 63.872 63.100 -0.263 0.000 0.787 50 P CB -0.076 31.361 31.700 -0.439 0.000 0.802 51 Y N -1.866 118.526 120.300 0.153 0.000 2.516 51 Y HA 0.026 4.576 4.550 0.001 0.000 0.291 51 Y C 1.211 177.264 175.900 0.255 0.000 1.131 51 Y CA 0.350 58.552 58.100 0.170 0.000 1.281 51 Y CB -0.603 37.956 38.460 0.165 0.000 1.013 51 Y HN -0.064 nan 8.280 nan 0.000 0.554 52 Y N 0.475 120.908 120.300 0.222 0.000 2.662 52 Y HA 0.508 5.059 4.550 0.001 0.000 0.358 52 Y C -0.668 175.310 175.900 0.129 0.000 1.041 52 Y CA -2.141 56.076 58.100 0.196 0.000 1.184 52 Y CB 0.699 39.335 38.460 0.294 0.000 1.114 52 Y HN -0.212 nan 8.280 nan 0.000 0.650 53 S N 7.018 122.759 115.700 0.068 0.000 2.505 53 S HA 0.538 5.009 4.470 0.001 0.000 0.280 53 S C -2.711 171.776 174.600 -0.190 0.000 1.197 53 S CA -1.367 56.763 58.200 -0.116 0.000 1.138 53 S CB -0.093 63.077 63.200 -0.050 0.000 1.010 53 S HN 0.457 nan 8.310 nan 0.000 0.480 54 P HA 0.119 nan 4.420 nan 0.000 0.261 54 P C -0.136 177.018 177.300 -0.244 0.000 1.173 54 P CA 0.067 62.977 63.100 -0.316 0.000 0.760 54 P CB 0.639 32.042 31.700 -0.494 0.000 0.783 55 A N 3.221 125.839 122.820 -0.336 0.000 2.465 55 A HA 0.239 4.560 4.320 0.001 0.000 0.255 55 A C 0.172 177.619 177.584 -0.227 0.000 1.274 55 A CA -0.347 51.541 52.037 -0.249 0.000 0.920 55 A CB -0.682 18.185 19.000 -0.222 0.000 1.033 55 A HN 0.431 nan 8.150 nan 0.000 0.516 56 F N 1.869 121.784 119.950 -0.058 0.000 2.607 56 F HA 0.260 4.787 4.527 0.001 0.000 0.374 56 F C 1.555 177.336 175.800 -0.032 0.000 1.104 56 F CA 0.892 58.871 58.000 -0.036 0.000 1.296 56 F CB 0.452 39.432 39.000 -0.032 0.000 1.085 56 F HN 0.195 nan 8.300 nan 0.000 0.584 57 T N 0.149 114.797 114.554 0.157 0.000 2.944 57 T HA 0.294 4.644 4.350 0.001 0.000 0.284 57 T C -0.255 174.493 174.700 0.081 0.000 1.010 57 T CA -1.330 60.821 62.100 0.084 0.000 1.025 57 T CB 1.261 70.157 68.868 0.047 0.000 1.079 57 T HN 0.615 nan 8.240 nan 0.000 0.516 58 K N 0.124 120.553 120.400 0.049 0.000 2.511 58 K HA 0.253 4.574 4.320 0.001 0.000 0.280 58 K C 1.391 178.010 176.600 0.030 0.000 1.008 58 K CA 1.291 57.597 56.287 0.033 0.000 1.050 58 K CB -0.698 31.815 32.500 0.022 0.000 0.889 58 K HN 1.094 nan 8.250 nan 0.000 0.484 59 G N 2.963 111.775 108.800 0.021 0.000 2.279 59 G HA2 -0.248 3.713 3.960 0.001 0.000 0.223 59 G HA3 -0.248 3.713 3.960 0.001 0.000 0.223 59 G C -0.213 174.698 174.900 0.019 0.000 1.015 59 G CA 0.061 45.171 45.100 0.016 0.000 0.621 59 G HN 0.684 nan 8.290 nan 0.000 0.506 60 E N 1.244 121.466 120.200 0.037 0.000 2.404 60 E HA 0.407 4.758 4.350 0.001 0.000 0.261 60 E C 0.042 176.625 176.600 -0.028 0.000 1.074 60 E CA -0.005 56.420 56.400 0.042 0.000 0.917 60 E CB 0.489 30.273 29.700 0.140 0.000 0.965 60 E HN 0.069 nan 8.360 nan 0.000 0.433 61 K N 1.519 121.894 120.400 -0.042 0.000 2.130 61 K HA 0.411 4.732 4.320 0.001 0.000 0.268 61 K C -0.338 176.151 176.600 -0.185 0.000 0.983 61 K CA -0.498 55.740 56.287 -0.083 0.000 0.893 61 K CB 1.474 33.952 32.500 -0.037 0.000 1.066 61 K HN 0.412 nan 8.250 nan 0.000 0.450 62 V N -1.613 118.174 119.914 -0.213 0.000 3.159 62 V HA 0.572 4.693 4.120 0.001 0.000 0.308 62 V C -0.977 175.040 176.094 -0.128 0.000 1.190 62 V CA -1.095 61.024 62.300 -0.301 0.000 1.037 62 V CB 2.496 33.999 31.823 -0.534 0.000 1.060 62 V HN 0.503 nan 8.190 nan 0.000 0.437 63 D N 1.404 121.755 120.400 -0.083 0.000 2.252 63 D HA 0.776 5.416 4.640 0.001 0.000 0.245 63 D C -1.128 175.205 176.300 0.055 0.000 1.009 63 D CA -0.075 53.929 54.000 0.008 0.000 0.870 63 D CB 2.074 42.887 40.800 0.020 0.000 1.251 63 D HN 0.464 nan 8.370 nan 0.000 0.460 64 L N 2.137 123.429 121.223 0.114 0.000 2.333 64 L HA 0.402 4.743 4.340 0.001 0.000 0.280 64 L C -0.539 176.434 176.870 0.172 0.000 1.004 64 L CA -0.499 54.441 54.840 0.166 0.000 0.820 64 L CB 1.216 43.403 42.059 0.212 0.000 1.247 64 L HN 0.220 nan 8.230 nan 0.000 0.416 65 N N 0.990 119.810 118.700 0.201 0.000 2.707 65 N HA 0.455 5.196 4.740 0.001 0.000 0.249 65 N C -0.818 174.930 175.510 0.396 0.000 1.299 65 N CA -0.298 52.905 53.050 0.255 0.000 0.769 65 N CB 1.645 40.232 38.487 0.167 0.000 1.236 65 N HN 0.568 nan 8.380 nan 0.000 0.524 66 T N -0.533 114.202 114.554 0.302 0.000 2.831 66 T HA 0.513 4.864 4.350 0.001 0.000 0.287 66 T C -1.370 173.326 174.700 -0.008 0.000 1.070 66 T CA -0.521 61.729 62.100 0.251 0.000 1.010 66 T CB 1.183 70.150 68.868 0.166 0.000 1.264 66 T HN 0.051 nan 8.240 nan 0.000 0.532 67 K N 1.546 121.919 120.400 -0.045 0.000 2.259 67 K HA 0.472 4.793 4.320 0.001 0.000 0.252 67 K C -0.244 176.294 176.600 -0.104 0.000 0.936 67 K CA -0.931 55.204 56.287 -0.252 0.000 0.810 67 K CB 1.710 33.940 32.500 -0.451 0.000 1.143 67 K HN 0.616 nan 8.250 nan 0.000 0.427 68 R N 0.421 120.843 120.500 -0.129 0.000 2.441 68 R HA 0.150 4.491 4.340 0.001 0.000 0.284 68 R C 0.465 176.810 176.300 0.076 0.000 1.070 68 R CA -0.201 55.907 56.100 0.014 0.000 1.047 68 R CB 0.556 30.888 30.300 0.053 0.000 1.016 68 R HN 0.681 nan 8.270 nan 0.000 0.477 69 T N -0.978 113.667 114.554 0.152 0.000 3.037 69 T HA 0.106 4.457 4.350 0.001 0.000 0.251 69 T C 0.166 174.936 174.700 0.117 0.000 1.079 69 T CA 0.149 62.360 62.100 0.183 0.000 1.067 69 T CB -0.110 68.824 68.868 0.109 0.000 0.948 69 T HN 0.790 nan 8.240 nan 0.000 0.496 70 K N -0.300 120.162 120.400 0.104 0.000 2.658 70 K HA 0.438 4.758 4.320 0.001 0.000 0.293 70 K C -1.442 175.218 176.600 0.100 0.000 1.026 70 K CA -1.275 55.039 56.287 0.046 0.000 0.871 70 K CB 1.155 33.605 32.500 -0.083 0.000 1.524 70 K HN -0.063 nan 8.250 nan 0.000 0.400 71 K N 1.254 121.689 120.400 0.057 0.000 2.436 71 K HA 0.095 4.416 4.320 0.001 0.000 0.275 71 K C -0.484 176.183 176.600 0.111 0.000 0.999 71 K CA 0.019 56.348 56.287 0.071 0.000 0.980 71 K CB 0.596 33.118 32.500 0.038 0.000 0.919 71 K HN 0.581 nan 8.250 nan 0.000 0.484 72 S N 2.563 118.278 115.700 0.024 0.000 2.579 72 S HA 0.032 4.503 4.470 0.001 0.000 0.275 72 S C -0.369 174.053 174.600 -0.296 0.000 1.345 72 S CA -0.381 57.685 58.200 -0.223 0.000 1.031 72 S CB 0.842 63.672 63.200 -0.616 0.000 0.892 72 S HN 0.522 nan 8.310 nan 0.000 0.529 73 Q N 0.940 120.513 119.800 -0.377 0.000 2.342 73 Q HA 0.331 4.672 4.340 0.001 0.000 0.267 73 Q C -0.993 174.746 176.000 -0.436 0.000 1.038 73 Q CA -0.605 55.061 55.803 -0.229 0.000 0.832 73 Q CB 1.459 30.234 28.738 0.062 0.000 1.323 73 Q HN 0.661 nan 8.270 nan 0.000 0.448 74 H N 1.849 120.806 119.070 -0.187 0.000 2.594 74 H HA 0.182 4.738 4.556 0.001 0.000 0.304 74 H C 0.216 175.520 175.328 -0.040 0.000 1.068 74 H CA -0.060 55.944 56.048 -0.074 0.000 1.308 74 H CB 1.116 30.892 29.762 0.024 0.000 1.409 74 H HN 0.698 nan 8.280 nan 0.000 0.460 75 T N -0.464 114.125 114.554 0.059 0.000 2.849 75 T HA 0.101 4.452 4.350 0.001 0.000 0.276 75 T C 1.659 176.388 174.700 0.050 0.000 0.971 75 T CA -0.253 61.872 62.100 0.041 0.000 0.949 75 T CB 1.051 69.924 68.868 0.009 0.000 1.093 75 T HN 0.512 nan 8.240 nan 0.000 0.545 76 S N -0.460 115.259 115.700 0.032 0.000 2.368 76 S HA -0.141 4.329 4.470 0.001 0.000 0.224 76 S C 1.761 176.376 174.600 0.025 0.000 1.029 76 S CA 1.044 59.259 58.200 0.026 0.000 0.988 76 S CB -0.860 62.350 63.200 0.018 0.000 0.838 76 S HN 0.829 nan 8.310 nan 0.000 0.462 77 E N 1.623 121.835 120.200 0.021 0.000 2.401 77 E HA 0.009 4.360 4.350 0.001 0.000 0.199 77 E C 1.157 177.773 176.600 0.026 0.000 1.023 77 E CA 0.503 56.914 56.400 0.018 0.000 0.859 77 E CB -0.619 29.087 29.700 0.010 0.000 0.780 77 E HN 0.776 nan 8.360 nan 0.000 0.523 78 G N 0.923 109.748 108.800 0.041 0.000 2.132 78 G HA2 -0.223 3.737 3.960 0.001 0.000 0.234 78 G HA3 -0.223 3.737 3.960 0.001 0.000 0.234 78 G C 0.196 175.137 174.900 0.069 0.000 0.989 78 G CA 0.481 45.619 45.100 0.063 0.000 0.676 78 G HN 0.272 nan 8.290 nan 0.000 0.522 79 T N 0.128 114.706 114.554 0.041 0.000 2.856 79 T HA 0.473 4.823 4.350 0.001 0.000 0.292 79 T C -0.389 174.311 174.700 0.000 0.000 0.980 79 T CA -0.241 61.871 62.100 0.020 0.000 1.091 79 T CB 1.971 70.829 68.868 -0.017 0.000 0.936 79 T HN 0.312 nan 8.240 nan 0.000 0.503 80 Y N 3.272 123.473 120.300 -0.165 0.000 2.367 80 Y HA 0.527 5.077 4.550 0.001 0.000 0.342 80 Y C -0.444 175.229 175.900 -0.378 0.000 0.979 80 Y CA -0.945 56.968 58.100 -0.311 0.000 1.161 80 Y CB 0.289 38.554 38.460 -0.324 0.000 1.155 80 Y HN 0.525 nan 8.280 nan 0.000 0.503 81 I N 6.272 126.461 120.570 -0.635 0.000 2.404 81 I HA 0.277 4.447 4.170 0.001 0.000 0.293 81 I C -0.474 175.083 176.117 -0.934 0.000 0.992 81 I CA -0.825 60.083 61.300 -0.654 0.000 1.149 81 I CB 1.215 38.861 38.000 -0.590 0.000 1.315 81 I HN 0.540 nan 8.210 nan 0.000 0.446 82 H N 5.593 124.306 119.070 -0.595 0.000 2.479 82 H HA 0.428 4.985 4.556 0.001 0.000 0.335 82 H C -1.259 173.657 175.328 -0.686 0.000 1.142 82 H CA -0.342 55.431 56.048 -0.458 0.000 1.234 82 H CB 1.840 31.481 29.762 -0.203 0.000 1.503 82 H HN 0.326 nan 8.280 nan 0.000 0.510 83 F N 1.783 121.759 119.950 0.043 0.000 2.434 83 F HA 0.299 4.827 4.527 0.001 0.000 0.355 83 F C 0.333 176.136 175.800 0.004 0.000 1.115 83 F CA -0.539 57.460 58.000 -0.002 0.000 1.010 83 F CB 1.304 40.286 39.000 -0.030 0.000 1.234 83 F HN 0.358 nan 8.300 nan 0.000 0.439 84 Q N 2.449 122.302 119.800 0.089 0.000 2.552 84 Q HA 0.720 5.061 4.340 0.001 0.000 0.289 84 Q C -1.402 174.555 176.000 -0.071 0.000 1.097 84 Q CA -1.218 54.601 55.803 0.026 0.000 0.812 84 Q CB 3.592 32.336 28.738 0.010 0.000 1.460 84 Q HN 0.668 nan 8.270 nan 0.000 0.452 85 I N 0.381 120.885 120.570 -0.110 0.000 2.512 85 I HA 0.466 4.637 4.170 0.001 0.000 0.287 85 I C -0.656 175.320 176.117 -0.235 0.000 1.069 85 I CA 0.103 61.233 61.300 -0.283 0.000 1.056 85 I CB 1.421 39.191 38.000 -0.383 0.000 1.229 85 I HN 0.767 nan 8.210 nan 0.000 0.429 86 S N 4.338 119.727 115.700 -0.519 0.000 3.381 86 S HA -0.137 4.333 4.470 0.001 0.000 0.636 86 S C 0.730 175.462 174.600 0.220 0.000 2.614 86 S CA 1.257 59.369 58.200 -0.147 0.000 2.810 86 S CB -1.173 62.280 63.200 0.422 0.000 0.331 86 S HN 2.511 nan 8.310 nan 0.000 1.788 87 G N -1.013 108.099 108.800 0.519 0.000 2.160 87 G HA2 -0.143 3.817 3.960 0.001 0.000 0.244 87 G HA3 -0.143 3.817 3.960 0.001 0.000 0.244 87 G C -0.085 175.051 174.900 0.392 0.000 1.022 87 G CA 0.242 45.592 45.100 0.417 0.000 0.741 87 G HN 1.449 nan 8.290 nan 0.000 0.508 88 V N 1.343 121.593 119.914 0.560 0.000 2.398 88 V HA 0.838 4.959 4.120 0.001 0.000 0.286 88 V C 0.709 177.014 176.094 0.351 0.000 1.026 88 V CA 0.383 62.910 62.300 0.379 0.000 0.868 88 V CB 1.533 33.587 31.823 0.385 0.000 0.982 88 V HN 0.850 nan 8.190 nan 0.000 0.443 89 T N 1.047 115.702 114.554 0.167 0.000 2.838 89 T HA 0.532 4.883 4.350 0.001 0.000 0.292 89 T C -0.324 174.415 174.700 0.065 0.000 1.113 89 T CA -1.033 61.180 62.100 0.188 0.000 1.008 89 T CB 1.613 70.548 68.868 0.112 0.000 1.259 89 T HN 0.630 nan 8.240 nan 0.000 0.520 90 N N -0.327 118.487 118.700 0.190 0.000 2.317 90 N HA 0.229 4.970 4.740 0.001 0.000 0.245 90 N C 0.947 176.479 175.510 0.036 0.000 1.294 90 N CA 0.053 53.180 53.050 0.129 0.000 0.924 90 N CB -0.200 38.425 38.487 0.229 0.000 1.186 90 N HN 0.887 nan 8.380 nan 0.000 0.495 91 T N -4.583 109.984 114.554 0.022 0.000 3.122 91 T HA 0.127 4.477 4.350 0.001 0.000 0.250 91 T C -0.092 174.621 174.700 0.021 0.000 1.067 91 T CA -0.406 61.701 62.100 0.011 0.000 0.966 91 T CB -0.730 68.137 68.868 -0.003 0.000 1.002 91 T HN 0.545 nan 8.240 nan 0.000 0.542 92 E N 2.305 122.524 120.200 0.032 0.000 2.415 92 E HA 0.187 4.538 4.350 0.001 0.000 0.263 92 E C -0.133 176.479 176.600 0.019 0.000 0.995 92 E CA -0.091 56.326 56.400 0.027 0.000 0.915 92 E CB 0.521 30.240 29.700 0.033 0.000 0.951 92 E HN 0.220 nan 8.360 nan 0.000 0.449 93 K N 2.337 122.747 120.400 0.015 0.000 2.166 93 K HA 0.455 4.776 4.320 0.001 0.000 0.245 93 K C 0.013 176.620 176.600 0.011 0.000 0.967 93 K CA -0.779 55.516 56.287 0.013 0.000 0.863 93 K CB 1.164 33.669 32.500 0.009 0.000 1.107 93 K HN 0.365 nan 8.250 nan 0.000 0.436 94 L N 1.964 123.194 121.223 0.011 0.000 2.421 94 L HA 0.217 4.557 4.340 0.001 0.000 0.263 94 L C -1.212 175.662 176.870 0.007 0.000 1.122 94 L CA -1.809 53.037 54.840 0.010 0.000 0.804 94 L CB 0.422 42.489 42.059 0.013 0.000 1.150 94 L HN 0.356 nan 8.230 nan 0.000 0.457 95 P HA -0.092 nan 4.420 nan 0.000 0.216 95 P C -0.317 176.983 177.300 0.001 0.000 1.150 95 P CA 1.167 64.270 63.100 0.004 0.000 0.837 95 P CB 0.149 31.852 31.700 0.005 0.000 0.786 96 T N -5.837 108.718 114.554 0.002 0.000 2.956 96 T HA 0.463 4.813 4.350 0.001 0.000 0.312 96 T C -3.175 171.523 174.700 -0.002 0.000 1.151 96 T CA -2.508 59.591 62.100 -0.003 0.000 1.024 96 T CB 1.477 70.343 68.868 -0.003 0.000 1.140 96 T HN -0.343 nan 8.240 nan 0.000 0.473 97 P HA 0.263 nan 4.420 nan 0.000 0.264 97 P C -0.237 177.057 177.300 -0.011 0.000 1.183 97 P CA -0.346 62.743 63.100 -0.018 0.000 0.763 97 P CB 0.205 31.874 31.700 -0.051 0.000 0.807 98 I N -1.341 119.234 120.570 0.009 0.000 2.863 98 I HA 0.561 4.732 4.170 0.001 0.000 0.311 98 I C -0.126 176.004 176.117 0.020 0.000 1.026 98 I CA -1.018 60.295 61.300 0.022 0.000 1.077 98 I CB 2.017 40.041 38.000 0.040 0.000 1.262 98 I HN 0.082 nan 8.210 nan 0.000 0.461 99 E N 3.997 124.220 120.200 0.040 0.000 2.109 99 E HA 0.412 4.763 4.350 0.001 0.000 0.278 99 E C -1.093 175.600 176.600 0.155 0.000 0.954 99 E CA -0.738 55.701 56.400 0.064 0.000 0.779 99 E CB 1.772 31.519 29.700 0.078 0.000 1.093 99 E HN 0.574 nan 8.360 nan 0.000 0.401 100 L N 5.691 127.061 121.223 0.244 0.000 2.416 100 L HA 0.184 4.525 4.340 0.001 0.000 0.272 100 L C -1.967 175.135 176.870 0.387 0.000 1.161 100 L CA -1.755 53.273 54.840 0.314 0.000 0.845 100 L CB 0.346 42.623 42.059 0.365 0.000 1.119 100 L HN 0.237 nan 8.230 nan 0.000 0.464 101 P HA 0.130 nan 4.420 nan 0.000 0.268 101 P C -0.875 176.453 177.300 0.048 0.000 1.485 101 P CA -0.246 62.924 63.100 0.116 0.000 1.102 101 P CB 0.360 32.104 31.700 0.073 0.000 1.501 102 L N 3.389 124.578 121.223 -0.056 0.000 2.305 102 L HA 0.520 4.861 4.340 0.001 0.000 0.284 102 L C -0.334 176.373 176.870 -0.272 0.000 1.013 102 L CA -0.453 54.224 54.840 -0.271 0.000 0.819 102 L CB 1.064 42.673 42.059 -0.750 0.000 1.227 102 L HN 0.026 nan 8.230 nan 0.000 0.417 103 K N 5.065 125.345 120.400 -0.200 0.000 2.323 103 K HA 0.618 4.938 4.320 0.001 0.000 0.259 103 K C -1.899 174.569 176.600 -0.221 0.000 0.947 103 K CA -0.538 55.646 56.287 -0.172 0.000 0.819 103 K CB 1.745 34.188 32.500 -0.095 0.000 1.109 103 K HN 0.522 nan 8.250 nan 0.000 0.429 104 V N 4.386 124.146 119.914 -0.256 0.000 2.495 104 V HA 0.430 4.551 4.120 0.001 0.000 0.298 104 V C -0.582 175.365 176.094 -0.246 0.000 1.031 104 V CA -0.845 61.260 62.300 -0.326 0.000 0.871 104 V CB 1.811 33.302 31.823 -0.552 0.000 0.988 104 V HN 0.716 nan 8.190 nan 0.000 0.432 105 K N 3.050 123.306 120.400 -0.240 0.000 2.345 105 K HA 0.756 5.077 4.320 0.001 0.000 0.255 105 K C -1.550 174.924 176.600 -0.210 0.000 0.934 105 K CA -0.672 55.510 56.287 -0.174 0.000 0.801 105 K CB 2.551 34.977 32.500 -0.123 0.000 1.137 105 K HN 0.433 nan 8.250 nan 0.000 0.424 106 V N 4.617 124.425 119.914 -0.175 0.000 2.350 106 V HA 0.196 4.316 4.120 0.001 0.000 0.285 106 V C -0.241 175.742 176.094 -0.185 0.000 1.014 106 V CA -0.700 61.435 62.300 -0.274 0.000 0.831 106 V CB 0.939 32.620 31.823 -0.237 0.000 1.000 106 V HN 0.882 nan 8.190 nan 0.000 0.433 107 H N 3.595 122.640 119.070 -0.042 0.000 2.770 107 H HA -0.212 4.345 4.556 0.001 0.000 0.309 107 H C 1.535 176.851 175.328 -0.020 0.000 1.206 107 H CA 1.292 57.326 56.048 -0.024 0.000 1.147 107 H CB -1.364 28.389 29.762 -0.014 0.000 1.422 107 H HN 1.383 nan 8.280 nan 0.000 0.420 108 G N -0.658 108.169 108.800 0.046 0.000 2.284 108 G HA2 -0.371 3.590 3.960 0.001 0.000 0.261 108 G HA3 -0.371 3.590 3.960 0.001 0.000 0.261 108 G C 0.458 175.364 174.900 0.009 0.000 0.997 108 G CA 0.871 45.986 45.100 0.026 0.000 0.621 108 G HN 0.677 nan 8.290 nan 0.000 0.534 109 K N 1.555 121.963 120.400 0.014 0.000 2.172 109 K HA 0.384 4.704 4.320 0.001 0.000 0.276 109 K C -0.266 176.319 176.600 -0.025 0.000 1.013 109 K CA -0.681 55.608 56.287 0.003 0.000 0.913 109 K CB 0.442 32.956 32.500 0.024 0.000 1.055 109 K HN 0.198 nan 8.250 nan 0.000 0.461 110 D N 1.647 122.031 120.400 -0.027 0.000 2.443 110 D HA -0.043 4.598 4.640 0.001 0.000 0.239 110 D C -0.599 175.682 176.300 -0.032 0.000 1.136 110 D CA 0.612 54.586 54.000 -0.043 0.000 0.879 110 D CB 1.389 42.168 40.800 -0.036 0.000 1.195 110 D HN 0.275 nan 8.370 nan 0.000 0.443 111 S N 2.217 117.892 115.700 -0.042 0.000 2.733 111 S HA 0.317 4.788 4.470 0.001 0.000 0.307 111 S C -2.556 172.081 174.600 0.061 0.000 1.127 111 S CA -1.476 56.741 58.200 0.028 0.000 1.097 111 S CB 1.150 64.405 63.200 0.092 0.000 1.003 111 S HN 0.189 nan 8.310 nan 0.000 0.477 112 P HA 0.076 nan 4.420 nan 0.000 0.266 112 P C -0.358 176.962 177.300 0.033 0.000 1.195 112 P CA -0.201 62.900 63.100 0.003 0.000 0.768 112 P CB 0.477 32.158 31.700 -0.032 0.000 0.838 113 L N 2.731 123.944 121.223 -0.016 0.000 2.453 113 L HA 0.313 4.654 4.340 0.001 0.000 0.261 113 L C 1.106 177.915 176.870 -0.102 0.000 1.179 113 L CA 0.074 54.900 54.840 -0.024 0.000 0.813 113 L CB 0.019 42.030 42.059 -0.080 0.000 1.110 113 L HN 0.380 nan 8.230 nan 0.000 0.466 114 K N 1.654 121.970 120.400 -0.141 0.000 2.581 114 K HA 0.289 4.610 4.320 0.001 0.000 0.249 114 K C -1.373 175.061 176.600 -0.276 0.000 0.966 114 K CA -0.723 55.315 56.287 -0.416 0.000 0.811 114 K CB 1.581 33.716 32.500 -0.608 0.000 1.223 114 K HN 0.428 nan 8.250 nan 0.000 0.438 115 Y N -1.014 119.338 120.300 0.085 0.000 4.177 115 Y HA -0.290 4.260 4.550 0.001 0.000 0.227 115 Y C -0.474 175.518 175.900 0.153 0.000 1.154 115 Y CA 0.463 58.611 58.100 0.081 0.000 1.887 115 Y CB -2.106 36.382 38.460 0.046 0.000 1.594 115 Y HN 0.679 nan 8.280 nan 0.000 0.668 116 W N 5.845 127.170 121.300 0.041 0.000 2.446 116 W HA 0.289 4.950 4.660 0.001 0.000 0.316 116 W C -1.844 174.647 176.519 -0.047 0.000 1.376 116 W CA -1.452 55.902 57.345 0.014 0.000 1.300 116 W CB 0.999 30.463 29.460 0.007 0.000 1.351 116 W HN 0.045 nan 8.180 nan 0.000 0.530 117 P HA 0.250 nan 4.420 nan 0.000 0.277 117 P C -1.164 175.585 177.300 -0.918 0.000 1.271 117 P CA -0.030 62.692 63.100 -0.630 0.000 0.795 117 P CB 1.556 32.846 31.700 -0.683 0.000 1.101 118 K N -0.222 119.748 120.400 -0.716 0.000 2.106 118 K HA 0.569 4.889 4.320 0.001 0.000 0.246 118 K C -0.720 175.380 176.600 -0.833 0.000 0.987 118 K CA -0.394 55.551 56.287 -0.570 0.000 0.904 118 K CB 0.625 32.959 32.500 -0.278 0.000 1.071 118 K HN 0.318 nan 8.250 nan 0.000 0.453 119 F N 0.287 120.123 119.950 -0.191 0.000 2.529 119 F HA 0.151 4.679 4.527 0.001 0.000 0.320 119 F C 0.468 176.205 175.800 -0.107 0.000 1.118 119 F CA -0.712 57.190 58.000 -0.163 0.000 0.915 119 F CB 1.825 40.711 39.000 -0.190 0.000 1.161 119 F HN 0.543 nan 8.300 nan 0.000 0.445 120 D N 1.110 121.561 120.400 0.086 0.000 2.398 120 D HA 0.121 4.761 4.640 0.001 0.000 0.210 120 D C -0.094 176.230 176.300 0.041 0.000 1.094 120 D CA 0.361 54.384 54.000 0.038 0.000 0.839 120 D CB 0.314 41.115 40.800 0.001 0.000 0.963 120 D HN 0.323 nan 8.370 nan 0.000 0.506 121 K N 0.507 120.942 120.400 0.059 0.000 2.172 121 K HA 0.176 4.496 4.320 0.001 0.000 0.276 121 K C 0.979 177.579 176.600 -0.000 0.000 1.013 121 K CA -0.399 55.902 56.287 0.023 0.000 0.913 121 K CB 2.040 34.548 32.500 0.014 0.000 1.055 121 K HN -0.163 nan 8.250 nan 0.000 0.461 122 K N 2.200 122.600 120.400 -0.000 0.000 2.057 122 K HA -0.180 4.141 4.320 0.001 0.000 0.206 122 K C 0.212 176.794 176.600 -0.030 0.000 1.050 122 K CA 1.411 57.694 56.287 -0.007 0.000 0.935 122 K CB 0.280 32.784 32.500 0.006 0.000 0.715 122 K HN 0.614 nan 8.250 nan 0.000 0.439 123 Q N 0.241 120.023 119.800 -0.032 0.000 2.365 123 Q HA 0.539 4.880 4.340 0.001 0.000 0.269 123 Q C -1.250 174.694 176.000 -0.095 0.000 1.061 123 Q CA -0.935 54.833 55.803 -0.059 0.000 0.816 123 Q CB 1.988 30.712 28.738 -0.023 0.000 1.325 123 Q HN 0.050 nan 8.270 nan 0.000 0.446 124 L N 1.493 122.618 121.223 -0.162 0.000 2.401 124 L HA 0.788 5.129 4.340 0.001 0.000 0.266 124 L C -0.484 176.251 176.870 -0.225 0.000 0.991 124 L CA -1.311 53.399 54.840 -0.216 0.000 0.818 124 L CB 2.260 44.095 42.059 -0.373 0.000 1.321 124 L HN 0.959 nan 8.230 nan 0.000 0.413 125 A N 2.356 125.068 122.820 -0.179 0.000 2.445 125 A HA 0.325 4.646 4.320 0.001 0.000 0.242 125 A C 1.115 178.542 177.584 -0.261 0.000 1.075 125 A CA -0.073 51.846 52.037 -0.196 0.000 0.777 125 A CB 0.182 19.184 19.000 0.003 0.000 1.013 125 A HN 0.793 nan 8.150 nan 0.000 0.493 126 I N 1.543 121.967 120.570 -0.243 0.000 2.361 126 I HA -0.270 3.901 4.170 0.001 0.000 0.251 126 I C 2.570 178.446 176.117 -0.402 0.000 1.133 126 I CA 1.844 63.004 61.300 -0.233 0.000 1.413 126 I CB -0.340 37.644 38.000 -0.027 0.000 1.073 126 I HN 0.834 nan 8.210 nan 0.000 0.424 127 S N -0.149 115.289 115.700 -0.437 0.000 2.382 127 S HA -0.161 4.310 4.470 0.001 0.000 0.228 127 S C 1.963 176.304 174.600 -0.431 0.000 1.027 127 S CA 1.687 59.475 58.200 -0.687 0.000 0.991 127 S CB -0.932 62.219 63.200 -0.080 0.000 0.823 127 S HN 0.375 nan 8.310 nan 0.000 0.469 128 T N 3.097 117.370 114.554 -0.469 0.000 2.737 128 T HA 0.124 4.474 4.350 0.001 0.000 0.265 128 T C 1.747 175.819 174.700 -1.046 0.000 1.038 128 T CA 1.329 62.807 62.100 -1.037 0.000 1.144 128 T CB -0.559 67.954 68.868 -0.591 0.000 0.866 128 T HN 0.275 nan 8.240 nan 0.000 0.434 129 L N 0.861 121.673 121.223 -0.684 0.000 2.042 129 L HA -0.157 4.184 4.340 0.001 0.000 0.210 129 L C 2.541 179.051 176.870 -0.600 0.000 1.076 129 L CA 1.609 56.074 54.840 -0.625 0.000 0.749 129 L CB -0.545 41.160 42.059 -0.591 0.000 0.893 129 L HN 0.310 nan 8.230 nan 0.000 0.432 130 D N 0.211 120.304 120.400 -0.511 0.000 2.097 130 D HA -0.264 4.376 4.640 0.001 0.000 0.195 130 D C 2.018 178.343 176.300 0.042 0.000 0.989 130 D CA 1.641 55.525 54.000 -0.192 0.000 0.827 130 D CB -0.080 40.719 40.800 -0.001 0.000 0.966 130 D HN 0.367 nan 8.370 nan 0.000 0.456 131 F N 0.107 120.130 119.950 0.121 0.000 2.325 131 F HA 0.172 4.699 4.527 0.001 0.000 0.299 131 F C 1.896 177.805 175.800 0.181 0.000 1.090 131 F CA 0.530 58.707 58.000 0.295 0.000 1.392 131 F CB -0.631 38.565 39.000 0.327 0.000 1.053 131 F HN -0.119 nan 8.300 nan 0.000 0.521 132 E N 1.499 121.745 120.200 0.078 0.000 2.072 132 E HA -0.102 4.249 4.350 0.001 0.000 0.191 132 E C 2.426 179.221 176.600 0.324 0.000 0.985 132 E CA 1.401 57.930 56.400 0.215 0.000 0.801 132 E CB -0.482 29.239 29.700 0.035 0.000 0.750 132 E HN 0.540 nan 8.360 nan 0.000 0.452 133 I N 0.992 121.631 120.570 0.114 0.000 2.142 133 I HA -0.263 3.907 4.170 0.001 0.000 0.240 133 I C 2.590 178.707 176.117 -0.000 0.000 1.078 133 I CA 1.154 62.447 61.300 -0.012 0.000 1.343 133 I CB -0.243 37.530 38.000 -0.379 0.000 1.046 133 I HN -0.021 nan 8.210 nan 0.000 0.405 134 R N 0.821 121.319 120.500 -0.003 0.000 2.120 134 R HA -0.118 4.223 4.340 0.001 0.000 0.234 134 R C 2.384 178.743 176.300 0.098 0.000 1.123 134 R CA 1.365 57.433 56.100 -0.053 0.000 0.975 134 R CB -0.528 29.517 30.300 -0.427 0.000 0.866 134 R HN 0.394 nan 8.270 nan 0.000 0.446 135 A N 1.389 124.351 122.820 0.237 0.000 1.902 135 A HA -0.259 4.062 4.320 0.001 0.000 0.217 135 A C 2.187 179.905 177.584 0.224 0.000 1.181 135 A CA 1.582 53.781 52.037 0.271 0.000 0.623 135 A CB -0.431 18.755 19.000 0.310 0.000 0.818 135 A HN 0.264 nan 8.150 nan 0.000 0.443 136 Q N 0.231 120.175 119.800 0.241 0.000 2.084 136 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 136 Q C 1.781 177.919 176.000 0.230 0.000 0.978 136 Q CA 1.956 57.901 55.803 0.238 0.000 0.844 136 Q CB -0.582 28.288 28.738 0.220 0.000 0.898 136 Q HN 0.636 nan 8.270 nan 0.000 0.426 137 L N 0.186 121.481 121.223 0.119 0.000 2.093 137 L HA -0.116 4.224 4.340 0.001 0.000 0.208 137 L C 2.585 179.499 176.870 0.074 0.000 1.085 137 L CA 1.672 56.555 54.840 0.073 0.000 0.755 137 L CB -0.998 40.979 42.059 -0.137 0.000 0.904 137 L HN 0.490 nan 8.230 nan 0.000 0.435 138 T N -3.930 110.667 114.554 0.073 0.000 2.896 138 T HA -0.112 4.239 4.350 0.001 0.000 0.263 138 T C 1.869 176.633 174.700 0.107 0.000 1.050 138 T CA 0.481 62.638 62.100 0.096 0.000 1.140 138 T CB -0.068 68.928 68.868 0.214 0.000 0.877 138 T HN 0.165 nan 8.240 nan 0.000 0.457 139 Q N 0.551 120.423 119.800 0.121 0.000 2.096 139 Q HA 0.193 4.534 4.340 0.001 0.000 0.197 139 Q C 2.339 178.365 176.000 0.043 0.000 0.964 139 Q CA 0.845 56.706 55.803 0.098 0.000 0.838 139 Q CB -0.136 28.677 28.738 0.125 0.000 0.906 139 Q HN 0.494 nan 8.270 nan 0.000 0.444 140 I N -0.561 120.007 120.570 -0.004 0.000 2.927 140 I HA -0.055 4.116 4.170 0.001 0.000 0.268 140 I C 1.374 177.247 176.117 -0.407 0.000 1.153 140 I CA 0.912 62.076 61.300 -0.225 0.000 1.459 140 I CB -0.593 37.183 38.000 -0.373 0.000 1.149 140 I HN 0.237 nan 8.210 nan 0.000 0.443 141 H N 0.588 119.631 119.070 -0.045 0.000 2.594 141 H HA 0.334 4.891 4.556 0.001 0.000 0.279 141 H C 1.374 176.657 175.328 -0.074 0.000 1.042 141 H CA 0.724 56.726 56.048 -0.076 0.000 1.177 141 H CB 0.730 30.419 29.762 -0.121 0.000 1.524 141 H HN 0.385 nan 8.280 nan 0.000 0.537 142 G N 1.804 110.622 108.800 0.030 0.000 2.153 142 G HA2 -0.301 3.659 3.960 0.001 0.000 0.252 142 G HA3 -0.301 3.659 3.960 0.001 0.000 0.252 142 G C 0.220 175.114 174.900 -0.011 0.000 0.994 142 G CA 0.262 45.374 45.100 0.021 0.000 0.698 142 G HN 0.329 nan 8.290 nan 0.000 0.521 143 L N -0.244 120.929 121.223 -0.084 0.000 2.540 143 L HA 0.424 4.765 4.340 0.001 0.000 0.276 143 L C 1.429 178.182 176.870 -0.195 0.000 1.212 143 L CA 0.905 55.570 54.840 -0.293 0.000 0.893 143 L CB -0.453 41.287 42.059 -0.532 0.000 1.138 143 L HN 0.676 nan 8.230 nan 0.000 0.491 144 Y N 1.955 122.303 120.300 0.081 0.000 4.929 144 Y HA -0.337 4.214 4.550 0.001 0.000 0.253 144 Y C 1.799 177.752 175.900 0.089 0.000 0.946 144 Y CA 1.398 59.556 58.100 0.098 0.000 1.905 144 Y CB -1.745 36.797 38.460 0.137 0.000 1.400 144 Y HN 0.667 nan 8.280 nan 0.000 0.531 145 R N 0.820 121.430 120.500 0.184 0.000 2.200 145 R HA 0.173 4.514 4.340 0.001 0.000 0.208 145 R C 0.698 177.065 176.300 0.112 0.000 1.033 145 R CA 1.070 57.253 56.100 0.139 0.000 1.000 145 R CB 0.189 30.551 30.300 0.103 0.000 0.906 145 R HN 0.421 nan 8.270 nan 0.000 0.462 146 S N -1.563 114.201 115.700 0.107 0.000 2.618 146 S HA 0.149 4.620 4.470 0.001 0.000 0.277 146 S C 0.680 175.340 174.600 0.099 0.000 1.138 146 S CA -0.602 57.653 58.200 0.091 0.000 0.844 146 S CB 1.745 64.990 63.200 0.075 0.000 1.127 146 S HN 0.068 nan 8.310 nan 0.000 0.474 147 S N 0.094 115.845 115.700 0.085 0.000 2.442 147 S HA -0.164 4.307 4.470 0.001 0.000 0.236 147 S C 1.093 175.747 174.600 0.090 0.000 1.007 147 S CA 1.296 59.547 58.200 0.085 0.000 0.965 147 S CB -0.832 62.407 63.200 0.065 0.000 0.773 147 S HN 0.889 nan 8.310 nan 0.000 0.504 148 D N 0.819 121.278 120.400 0.098 0.000 2.328 148 D HA 0.041 4.682 4.640 0.001 0.000 0.226 148 D C 0.075 176.490 176.300 0.192 0.000 1.066 148 D CA 0.043 54.123 54.000 0.133 0.000 0.861 148 D CB -0.081 40.789 40.800 0.118 0.000 0.912 148 D HN 0.392 nan 8.370 nan 0.000 0.521 149 K N 0.335 120.803 120.400 0.113 0.000 2.992 149 K HA 0.160 4.481 4.320 0.001 0.000 0.178 149 K C -0.042 176.581 176.600 0.039 0.000 1.122 149 K CA -0.106 56.201 56.287 0.033 0.000 0.926 149 K CB 1.232 33.721 32.500 -0.018 0.000 1.121 149 K HN 0.037 nan 8.250 nan 0.000 0.610 150 T N -3.299 111.303 114.554 0.080 0.000 3.043 150 T HA 0.283 4.633 4.350 0.001 0.000 0.272 150 T C 0.746 175.540 174.700 0.157 0.000 0.990 150 T CA -0.156 62.041 62.100 0.162 0.000 0.897 150 T CB 0.957 69.922 68.868 0.162 0.000 1.111 150 T HN 0.347 nan 8.240 nan 0.000 0.529 151 G N -1.108 107.735 108.800 0.071 0.000 2.749 151 G HA2 0.727 4.688 3.960 0.001 0.000 0.300 151 G HA3 0.727 4.688 3.960 0.001 0.000 0.300 151 G C -0.201 174.702 174.900 0.005 0.000 1.352 151 G CA -0.267 44.874 45.100 0.070 0.000 0.789 151 G HN 1.011 nan 8.290 nan 0.000 0.509 152 G N -1.694 107.126 108.800 0.034 0.000 2.265 152 G HA2 0.589 4.549 3.960 0.001 0.000 0.246 152 G HA3 0.589 4.549 3.960 0.001 0.000 0.246 152 G C -0.922 174.015 174.900 0.063 0.000 1.299 152 G CA 0.539 45.639 45.100 -0.001 0.000 1.117 152 G HN 2.396 nan 8.290 nan 0.000 0.485 153 Y N -2.310 117.968 120.300 -0.037 0.000 2.713 153 Y HA 0.755 5.306 4.550 0.001 0.000 0.335 153 Y C -1.121 174.801 175.900 0.035 0.000 1.222 153 Y CA -1.777 56.282 58.100 -0.068 0.000 1.061 153 Y CB 0.572 38.970 38.460 -0.103 0.000 1.314 153 Y HN 1.429 nan 8.280 nan 0.000 0.453 154 W N 1.575 122.957 121.300 0.136 0.000 2.844 154 W HA 0.805 5.465 4.660 0.001 0.000 0.340 154 W C -1.881 174.816 176.519 0.297 0.000 1.093 154 W CA -1.178 56.209 57.345 0.070 0.000 1.212 154 W CB 2.213 31.667 29.460 -0.011 0.000 1.422 154 W HN 0.806 nan 8.180 nan 0.000 0.515 155 K N 3.563 124.395 120.400 0.719 0.000 2.507 155 K HA 0.484 4.805 4.320 0.001 0.000 0.251 155 K C -1.648 175.240 176.600 0.480 0.000 0.943 155 K CA -0.688 55.924 56.287 0.542 0.000 0.794 155 K CB 2.194 34.898 32.500 0.340 0.000 1.188 155 K HN 0.693 nan 8.250 nan 0.000 0.428 156 I N 2.897 123.778 120.570 0.519 0.000 2.354 156 I HA 0.216 4.387 4.170 0.001 0.000 0.292 156 I C -0.228 176.051 176.117 0.270 0.000 0.989 156 I CA -0.579 60.934 61.300 0.355 0.000 1.188 156 I CB 2.102 40.339 38.000 0.395 0.000 1.342 156 I HN 0.470 nan 8.210 nan 0.000 0.457 157 T N 6.979 121.638 114.554 0.174 0.000 2.786 157 T HA 0.473 4.824 4.350 0.001 0.000 0.283 157 T C 0.100 174.863 174.700 0.105 0.000 0.992 157 T CA -0.658 61.509 62.100 0.112 0.000 0.954 157 T CB 1.052 69.964 68.868 0.074 0.000 0.934 157 T HN 0.270 nan 8.240 nan 0.000 0.440 158 M N 2.591 122.249 119.600 0.096 0.000 2.267 158 M HA 0.345 4.826 4.480 0.001 0.000 0.303 158 M C 1.541 177.872 176.300 0.052 0.000 1.164 158 M CA -0.795 54.560 55.300 0.091 0.000 1.060 158 M CB 0.205 32.871 32.600 0.110 0.000 1.455 158 M HN 0.386 nan 8.290 nan 0.000 0.483 159 N N 1.669 120.397 118.700 0.046 0.000 2.149 159 N HA -0.174 4.567 4.740 0.001 0.000 0.188 159 N C 0.775 176.298 175.510 0.021 0.000 1.019 159 N CA 1.525 54.594 53.050 0.031 0.000 0.857 159 N CB -0.334 38.170 38.487 0.029 0.000 0.997 159 N HN 0.619 nan 8.380 nan 0.000 0.426 160 D N -1.128 119.283 120.400 0.019 0.000 2.349 160 D HA 0.081 4.721 4.640 0.001 0.000 0.224 160 D C 1.193 177.491 176.300 -0.003 0.000 1.029 160 D CA 0.735 54.739 54.000 0.007 0.000 0.879 160 D CB -0.391 40.413 40.800 0.006 0.000 0.906 160 D HN 0.262 nan 8.370 nan 0.000 0.528 161 G N 0.137 108.936 108.800 -0.001 0.000 2.175 161 G HA2 -0.288 3.673 3.960 0.001 0.000 0.244 161 G HA3 -0.288 3.673 3.960 0.001 0.000 0.244 161 G C 0.393 175.270 174.900 -0.038 0.000 0.982 161 G CA 0.389 45.481 45.100 -0.013 0.000 0.641 161 G HN 0.832 nan 8.290 nan 0.000 0.527 162 S N 0.268 115.936 115.700 -0.053 0.000 2.585 162 S HA 0.673 5.143 4.470 0.001 0.000 0.273 162 S C 0.285 174.787 174.600 -0.163 0.000 1.339 162 S CA 0.833 58.959 58.200 -0.125 0.000 1.028 162 S CB 1.788 64.900 63.200 -0.146 0.000 0.906 162 S HN 1.691 nan 8.310 nan 0.000 0.528 163 T N -0.686 113.710 114.554 -0.265 0.000 2.916 163 T HA 0.681 5.032 4.350 0.001 0.000 0.292 163 T C -1.543 172.897 174.700 -0.433 0.000 1.055 163 T CA -0.727 61.241 62.100 -0.220 0.000 1.009 163 T CB 0.812 69.625 68.868 -0.091 0.000 1.118 163 T HN 0.636 nan 8.240 nan 0.000 0.497 164 Y N 0.690 121.054 120.300 0.108 0.000 2.406 164 Y HA 0.601 5.151 4.550 0.001 0.000 0.340 164 Y C 0.006 175.972 175.900 0.110 0.000 0.975 164 Y CA -0.777 57.407 58.100 0.140 0.000 1.056 164 Y CB 2.353 40.990 38.460 0.295 0.000 1.210 164 Y HN 0.978 nan 8.280 nan 0.000 0.448 165 Q N 0.732 120.507 119.800 -0.042 0.000 2.462 165 Q HA 0.843 5.184 4.340 0.001 0.000 0.285 165 Q C -1.733 173.821 176.000 -0.743 0.000 1.035 165 Q CA -1.051 54.511 55.803 -0.402 0.000 0.799 165 Q CB 2.671 31.294 28.738 -0.192 0.000 1.452 165 Q HN 0.500 nan 8.270 nan 0.000 0.404 166 S N 0.597 115.616 115.700 -1.135 0.000 2.548 166 S HA 0.269 4.740 4.470 0.001 0.000 0.276 166 S C -1.728 172.601 174.600 -0.452 0.000 1.129 166 S CA -0.628 57.078 58.200 -0.823 0.000 0.931 166 S CB 1.666 64.240 63.200 -1.043 0.000 1.068 166 S HN 0.696 nan 8.310 nan 0.000 0.480 167 D N 3.480 123.762 120.400 -0.198 0.000 2.343 167 D HA 0.198 4.839 4.640 0.001 0.000 0.255 167 D C 1.256 177.571 176.300 0.026 0.000 1.187 167 D CA -0.167 53.804 54.000 -0.049 0.000 0.875 167 D CB 0.803 41.584 40.800 -0.031 0.000 1.136 167 D HN 0.600 nan 8.370 nan 0.000 0.469 168 L N 2.779 124.043 121.223 0.069 0.000 2.376 168 L HA -0.109 4.232 4.340 0.001 0.000 0.219 168 L C 2.134 179.170 176.870 0.276 0.000 1.133 168 L CA 0.647 55.581 54.840 0.157 0.000 0.816 168 L CB -0.336 41.760 42.059 0.062 0.000 0.933 168 L HN 0.376 nan 8.230 nan 0.000 0.449 169 S N -1.325 114.486 115.700 0.185 0.000 2.603 169 S HA 0.085 4.556 4.470 0.001 0.000 0.220 169 S C 0.604 175.285 174.600 0.134 0.000 0.967 169 S CA -0.160 58.153 58.200 0.188 0.000 0.920 169 S CB 0.002 63.275 63.200 0.122 0.000 0.773 169 S HN 0.324 nan 8.310 nan 0.000 0.529 170 K N 0.573 121.049 120.400 0.126 0.000 2.443 170 K HA 0.441 4.762 4.320 0.001 0.000 0.251 170 K C -0.982 175.702 176.600 0.141 0.000 0.972 170 K CA -0.957 55.381 56.287 0.085 0.000 0.833 170 K CB 1.727 34.248 32.500 0.034 0.000 1.317 170 K HN 0.007 nan 8.250 nan 0.000 0.441 171 K N 1.164 121.624 120.400 0.100 0.000 2.258 171 K HA 0.098 4.418 4.320 0.001 0.000 0.264 171 K C -0.527 176.176 176.600 0.172 0.000 1.007 171 K CA -0.366 56.017 56.287 0.161 0.000 0.941 171 K CB 0.346 32.831 32.500 -0.026 0.000 0.966 171 K HN 0.440 nan 8.250 nan 0.000 0.480 172 F N 2.773 122.811 119.950 0.147 0.000 2.607 172 F HA -0.048 4.480 4.527 0.001 0.000 0.374 172 F C -0.020 175.726 175.800 -0.090 0.000 1.104 172 F CA 0.372 58.384 58.000 0.021 0.000 1.296 172 F CB 0.424 39.404 39.000 -0.034 0.000 1.085 172 F HN 0.536 nan 8.300 nan 0.000 0.584 173 E N 6.715 126.383 120.200 -0.887 0.000 1.802 173 E HA -0.045 4.306 4.350 0.001 0.000 0.265 173 E C 0.076 176.387 176.600 -0.482 0.000 1.168 173 E CA 0.042 56.129 56.400 -0.522 0.000 1.033 173 E CB -0.080 29.387 29.700 -0.389 0.000 1.095 173 E HN 0.738 nan 8.360 nan 0.000 0.436 174 Y N 1.730 122.010 120.300 -0.033 0.000 2.274 174 Y HA -0.255 4.296 4.550 0.001 0.000 0.290 174 Y C 2.131 178.131 175.900 0.167 0.000 1.145 174 Y CA 1.830 60.064 58.100 0.223 0.000 1.203 174 Y CB -0.368 38.244 38.460 0.254 0.000 0.984 174 Y HN 0.569 nan 8.280 nan 0.000 0.533 175 N N -0.813 118.027 118.700 0.234 0.000 2.573 175 N HA -0.113 4.628 4.740 0.001 0.000 0.187 175 N C 0.806 176.440 175.510 0.207 0.000 1.107 175 N CA 1.326 54.486 53.050 0.183 0.000 0.918 175 N CB -0.274 38.280 38.487 0.111 0.000 0.966 175 N HN 0.277 nan 8.380 nan 0.000 0.448 176 T N -3.799 110.877 114.554 0.203 0.000 3.170 176 T HA 0.123 4.474 4.350 0.001 0.000 0.288 176 T C -0.007 174.877 174.700 0.306 0.000 0.992 176 T CA -0.671 61.616 62.100 0.311 0.000 0.909 176 T CB -0.152 68.814 68.868 0.162 0.000 1.133 176 T HN 0.241 nan 8.240 nan 0.000 0.530 177 E N 2.316 122.716 120.200 0.333 0.000 2.502 177 E HA 0.067 4.418 4.350 0.001 0.000 0.261 177 E C -0.207 176.654 176.600 0.436 0.000 0.974 177 E CA -0.038 56.618 56.400 0.427 0.000 0.936 177 E CB 0.501 30.607 29.700 0.676 0.000 0.926 177 E HN 0.102 nan 8.360 nan 0.000 0.459 178 K N 4.149 124.734 120.400 0.309 0.000 2.098 178 K HA 0.380 4.701 4.320 0.001 0.000 0.244 178 K C -2.341 174.309 176.600 0.084 0.000 1.014 178 K CA -2.321 54.108 56.287 0.236 0.000 0.917 178 K CB 0.103 32.743 32.500 0.234 0.000 1.072 178 K HN 0.404 nan 8.250 nan 0.000 0.477 179 P HA 0.130 nan 4.420 nan 0.000 0.270 179 P C -2.351 174.783 177.300 -0.277 0.000 1.223 179 P CA -0.881 62.125 63.100 -0.157 0.000 0.785 179 P CB -0.312 31.397 31.700 0.015 0.000 0.923 180 P HA 0.044 nan 4.420 nan 0.000 0.267 180 P C -0.428 176.763 177.300 -0.181 0.000 1.201 180 P CA 0.519 63.449 63.100 -0.283 0.000 0.775 180 P CB 0.130 31.717 31.700 -0.189 0.000 0.854 181 I N -1.532 118.920 120.570 -0.197 0.000 2.797 181 I HA 0.513 4.683 4.170 0.001 0.000 0.307 181 I C -0.293 175.764 176.117 -0.100 0.000 1.033 181 I CA -1.188 60.031 61.300 -0.136 0.000 1.071 181 I CB 1.735 39.626 38.000 -0.181 0.000 1.255 181 I HN 0.019 nan 8.210 nan 0.000 0.445 182 N N 4.118 122.788 118.700 -0.050 0.000 2.405 182 N HA 0.214 4.955 4.740 0.001 0.000 0.260 182 N C 1.146 176.630 175.510 -0.043 0.000 1.152 182 N CA -0.143 52.886 53.050 -0.035 0.000 0.948 182 N CB 1.477 39.959 38.487 -0.007 0.000 1.111 182 N HN 0.795 nan 8.380 nan 0.000 0.485 183 I N -0.636 119.893 120.570 -0.068 0.000 2.756 183 I HA -0.168 4.003 4.170 0.001 0.000 0.262 183 I C 0.899 177.002 176.117 -0.024 0.000 1.225 183 I CA 1.132 62.388 61.300 -0.074 0.000 1.472 183 I CB -0.203 37.717 38.000 -0.133 0.000 1.094 183 I HN 0.212 nan 8.210 nan 0.000 0.454 184 D N 0.737 121.132 120.400 -0.008 0.000 2.363 184 D HA -0.134 4.506 4.640 0.001 0.000 0.220 184 D C 1.539 177.849 176.300 0.016 0.000 0.994 184 D CA 0.563 54.568 54.000 0.009 0.000 0.890 184 D CB -0.299 40.507 40.800 0.011 0.000 0.906 184 D HN 0.544 nan 8.370 nan 0.000 0.530 185 E N -0.211 119.999 120.200 0.016 0.000 2.474 185 E HA 0.193 4.543 4.350 0.001 0.000 0.195 185 E C 0.146 176.771 176.600 0.042 0.000 1.039 185 E CA -0.249 56.169 56.400 0.029 0.000 0.881 185 E CB 0.508 30.228 29.700 0.032 0.000 0.970 185 E HN 0.399 nan 8.360 nan 0.000 0.486 186 I N 2.081 122.673 120.570 0.037 0.000 2.396 186 I HA -0.016 4.155 4.170 0.001 0.000 0.289 186 I C 1.456 177.605 176.117 0.053 0.000 1.056 186 I CA 0.164 61.495 61.300 0.052 0.000 1.365 186 I CB 0.940 38.960 38.000 0.034 0.000 1.407 186 I HN -0.024 nan 8.210 nan 0.000 0.509 187 K N 4.423 124.858 120.400 0.058 0.000 2.044 187 K HA 0.014 4.335 4.320 0.001 0.000 0.204 187 K C 0.455 177.086 176.600 0.052 0.000 1.045 187 K CA 1.160 57.476 56.287 0.049 0.000 0.951 187 K CB 0.348 32.875 32.500 0.044 0.000 0.738 187 K HN 0.787 nan 8.250 nan 0.000 0.443 188 T N -1.492 113.099 114.554 0.061 0.000 2.900 188 T HA 0.571 4.922 4.350 0.001 0.000 0.303 188 T C -0.541 174.204 174.700 0.075 0.000 1.142 188 T CA -0.968 61.167 62.100 0.059 0.000 1.007 188 T CB 1.725 70.623 68.868 0.050 0.000 1.156 188 T HN 0.053 nan 8.240 nan 0.000 0.490 189 I N 2.020 122.622 120.570 0.054 0.000 2.478 189 I HA 0.420 4.590 4.170 0.001 0.000 0.287 189 I C -0.310 175.818 176.117 0.017 0.000 1.042 189 I CA -0.801 60.530 61.300 0.052 0.000 1.067 189 I CB 1.930 39.930 38.000 -0.000 0.000 1.233 189 I HN 0.854 nan 8.210 nan 0.000 0.431 190 E N 6.000 126.245 120.200 0.076 0.000 2.212 190 E HA 0.872 5.223 4.350 0.001 0.000 0.268 190 E C -1.388 175.207 176.600 -0.008 0.000 0.902 190 E CA -1.107 55.306 56.400 0.022 0.000 0.779 190 E CB 2.878 32.629 29.700 0.085 0.000 1.172 190 E HN 0.563 nan 8.360 nan 0.000 0.409 191 A N 2.922 125.642 122.820 -0.168 0.000 2.398 191 A HA 0.477 4.798 4.320 0.001 0.000 0.301 191 A C -1.065 176.276 177.584 -0.405 0.000 1.041 191 A CA -0.752 51.124 52.037 -0.270 0.000 0.711 191 A CB 1.396 20.254 19.000 -0.237 0.000 1.240 191 A HN 0.697 nan 8.150 nan 0.000 0.420 192 E N 1.850 121.679 120.200 -0.618 0.000 2.224 192 E HA 0.460 4.811 4.350 0.001 0.000 0.265 192 E C -1.252 175.115 176.600 -0.388 0.000 0.878 192 E CA -0.396 55.710 56.400 -0.491 0.000 0.759 192 E CB 2.250 31.649 29.700 -0.502 0.000 1.164 192 E HN 0.624 nan 8.360 nan 0.000 0.414 193 I N 3.584 123.972 120.570 -0.305 0.000 2.307 193 I HA 0.185 4.356 4.170 0.001 0.000 0.289 193 I C 0.266 176.249 176.117 -0.223 0.000 1.021 193 I CA -0.738 60.401 61.300 -0.268 0.000 1.224 193 I CB 0.476 38.288 38.000 -0.313 0.000 1.376 193 I HN 0.400 nan 8.210 nan 0.000 0.470 194 N N 0.000 118.644 118.700 -0.094 0.000 1.763 194 N HA 0.000 4.741 4.740 0.001 0.000 0.220 194 N CA 0.000 53.069 53.050 0.031 0.000 0.885 194 N CB 0.000 38.524 38.487 0.062 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667