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 2qil_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 FEIRHQLTQI 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 0.035 0.000 0.593 2 T N 1.460 116.049 114.554 0.058 0.000 2.942 2 T HA 0.715 5.065 4.350 -0.000 0.000 0.289 2 T C -0.037 174.695 174.700 0.054 0.000 1.044 2 T CA -0.928 61.212 62.100 0.068 0.000 1.023 2 T CB 0.980 69.902 68.868 0.089 0.000 1.123 2 T HN 0.762 nan 8.240 nan 0.000 0.512 3 N N 0.098 118.830 118.700 0.052 0.000 2.483 3 N HA 0.211 4.950 4.740 -0.000 0.000 0.269 3 N C 0.124 175.653 175.510 0.031 0.000 1.209 3 N CA -0.464 52.609 53.050 0.038 0.000 0.969 3 N CB 0.232 38.740 38.487 0.035 0.000 1.173 3 N HN 0.526 nan 8.380 nan 0.000 0.475 4 D N -0.352 120.062 120.400 0.022 0.000 2.221 4 D HA -0.194 4.446 4.640 -0.000 0.000 0.204 4 D C 1.199 177.503 176.300 0.005 0.000 0.982 4 D CA 1.132 55.142 54.000 0.016 0.000 0.857 4 D CB -0.298 40.510 40.800 0.013 0.000 0.934 4 D HN 0.767 nan 8.370 nan 0.000 0.475 5 N N 0.132 118.833 118.700 0.001 0.000 2.188 5 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 5 N C 1.488 176.971 175.510 -0.044 0.000 1.018 5 N CA 0.773 53.813 53.050 -0.016 0.000 0.858 5 N CB -0.047 38.435 38.487 -0.007 0.000 0.989 5 N HN 0.003 nan 8.380 nan 0.000 0.426 6 I N 0.791 121.347 120.570 -0.023 0.000 2.394 6 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 6 I C 1.880 177.965 176.117 -0.054 0.000 1.136 6 I CA 1.058 62.327 61.300 -0.051 0.000 1.425 6 I CB -0.835 37.209 38.000 0.074 0.000 1.079 6 I HN 0.279 nan 8.210 nan 0.000 0.425 7 K N 0.492 120.893 120.400 0.001 0.000 2.097 7 K HA -0.150 4.169 4.320 -0.000 0.000 0.205 7 K C 1.630 178.242 176.600 0.021 0.000 1.050 7 K CA 1.118 57.422 56.287 0.028 0.000 0.938 7 K CB -0.013 32.510 32.500 0.037 0.000 0.718 7 K HN 0.280 nan 8.250 nan 0.000 0.442 8 D N 1.129 121.526 120.400 -0.005 0.000 2.117 8 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 8 D C 1.973 178.287 176.300 0.024 0.000 0.982 8 D CA 0.935 54.941 54.000 0.010 0.000 0.828 8 D CB -0.109 40.678 40.800 -0.021 0.000 0.967 8 D HN 0.121 nan 8.370 nan 0.000 0.464 9 L N 0.646 121.815 121.223 -0.091 0.000 2.083 9 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 9 L C 2.612 179.520 176.870 0.065 0.000 1.083 9 L CA 0.553 55.316 54.840 -0.128 0.000 0.752 9 L CB -0.312 41.305 42.059 -0.737 0.000 0.899 9 L HN 0.092 nan 8.230 nan 0.000 0.433 10 L N -0.177 121.062 121.223 0.026 0.000 2.017 10 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 10 L C 2.174 179.200 176.870 0.261 0.000 1.073 10 L CA 1.768 56.773 54.840 0.276 0.000 0.745 10 L CB -0.351 41.844 42.059 0.226 0.000 0.894 10 L HN 0.309 nan 8.230 nan 0.000 0.432 11 D N -0.756 119.756 120.400 0.187 0.000 2.117 11 D HA -0.265 4.374 4.640 -0.000 0.000 0.197 11 D C 1.724 178.139 176.300 0.192 0.000 0.987 11 D CA 1.098 55.198 54.000 0.165 0.000 0.829 11 D CB -0.255 40.623 40.800 0.130 0.000 0.961 11 D HN 0.523 nan 8.370 nan 0.000 0.460 12 W N 0.317 121.618 121.300 0.002 0.000 2.378 12 W HA -0.231 4.429 4.660 -0.000 0.000 0.313 12 W C 1.373 177.830 176.519 -0.103 0.000 1.197 12 W CA 0.951 58.226 57.345 -0.117 0.000 1.304 12 W CB -0.468 28.836 29.460 -0.260 0.000 1.148 12 W HN 0.033 nan 8.180 nan 0.000 0.494 13 Y N 1.421 121.930 120.300 0.349 0.000 2.516 13 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 13 Y C 2.950 179.040 175.900 0.316 0.000 1.131 13 Y CA 1.702 59.993 58.100 0.318 0.000 1.281 13 Y CB -0.721 38.041 38.460 0.504 0.000 1.013 13 Y HN -0.061 nan 8.280 nan 0.000 0.554 14 S N -0.999 114.913 115.700 0.354 0.000 2.446 14 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 14 S C 1.204 175.962 174.600 0.264 0.000 1.016 14 S CA 0.104 58.468 58.200 0.273 0.000 0.943 14 S CB -0.770 62.540 63.200 0.184 0.000 0.786 14 S HN 0.279 nan 8.310 nan 0.000 0.508 15 S N 1.089 116.850 115.700 0.101 0.000 2.617 15 S HA 0.632 5.101 4.470 -0.000 0.000 0.259 15 S C 0.813 175.338 174.600 -0.125 0.000 1.301 15 S CA -0.381 57.805 58.200 -0.024 0.000 0.984 15 S CB 0.155 63.284 63.200 -0.119 0.000 0.954 15 S HN 0.543 nan 8.310 nan 0.000 0.572 16 G N 0.106 108.786 108.800 -0.200 0.000 2.510 16 G HA2 0.555 4.515 3.960 -0.000 0.000 0.280 16 G HA3 0.555 4.515 3.960 -0.000 0.000 0.280 16 G C -0.239 174.385 174.900 -0.460 0.000 1.386 16 G CA -0.268 44.639 45.100 -0.323 0.000 1.047 16 G HN 1.230 nan 8.290 nan 0.000 0.527 17 S N -1.298 114.138 115.700 -0.439 0.000 2.677 17 S HA 0.639 5.109 4.470 -0.000 0.000 0.304 17 S C -1.649 172.779 174.600 -0.287 0.000 1.108 17 S CA -0.906 56.988 58.200 -0.510 0.000 0.944 17 S CB 2.355 65.181 63.200 -0.624 0.000 1.127 17 S HN 0.355 nan 8.310 nan 0.000 0.511 18 D N 1.187 121.458 120.400 -0.216 0.000 2.217 18 D HA 0.612 5.252 4.640 -0.000 0.000 0.243 18 D C -0.961 175.271 176.300 -0.113 0.000 1.054 18 D CA -0.005 53.905 54.000 -0.151 0.000 0.838 18 D CB 1.778 42.566 40.800 -0.021 0.000 1.162 18 D HN 0.534 nan 8.370 nan 0.000 0.472 19 T N 2.112 116.473 114.554 -0.321 0.000 2.841 19 T HA 0.590 4.940 4.350 -0.000 0.000 0.285 19 T C -0.747 173.625 174.700 -0.547 0.000 0.991 19 T CA -0.485 61.468 62.100 -0.245 0.000 0.966 19 T CB 0.501 69.259 68.868 -0.184 0.000 0.962 19 T HN 0.097 nan 8.240 nan 0.000 0.438 20 F N 1.542 121.467 119.950 -0.043 0.000 2.591 20 F HA 0.591 5.118 4.527 -0.000 0.000 0.309 20 F C 0.458 176.241 175.800 -0.029 0.000 1.098 20 F CA -0.867 57.106 58.000 -0.045 0.000 0.937 20 F CB 2.392 41.357 39.000 -0.058 0.000 1.250 20 F HN 0.523 nan 8.300 nan 0.000 0.447 21 T N -1.116 113.521 114.554 0.137 0.000 2.863 21 T HA 0.442 4.792 4.350 -0.000 0.000 0.285 21 T C -0.265 174.468 174.700 0.055 0.000 1.009 21 T CA -0.889 61.252 62.100 0.068 0.000 0.989 21 T CB 1.497 70.380 68.868 0.025 0.000 1.004 21 T HN 0.667 nan 8.240 nan 0.000 0.455 22 N N 0.808 119.521 118.700 0.021 0.000 2.756 22 N HA -0.160 4.580 4.740 -0.000 0.000 0.248 22 N C -0.350 175.158 175.510 -0.003 0.000 1.062 22 N CA 0.787 53.837 53.050 -0.000 0.000 0.696 22 N CB -1.138 37.352 38.487 0.004 0.000 0.946 22 N HN 0.717 nan 8.380 nan 0.000 0.548 23 S N 0.111 115.804 115.700 -0.011 0.000 2.632 23 S HA 0.266 4.736 4.470 -0.000 0.000 0.267 23 S C 0.234 174.799 174.600 -0.057 0.000 1.276 23 S CA -0.574 57.608 58.200 -0.029 0.000 0.998 23 S CB 1.720 64.896 63.200 -0.041 0.000 0.953 23 S HN 0.319 nan 8.310 nan 0.000 0.547 24 E N 0.858 121.026 120.200 -0.053 0.000 2.199 24 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 24 E C -1.361 175.209 176.600 -0.050 0.000 0.899 24 E CA -0.673 55.696 56.400 -0.052 0.000 0.772 24 E CB 1.142 30.823 29.700 -0.032 0.000 1.155 24 E HN 0.325 nan 8.360 nan 0.000 0.408 25 V N 5.968 125.852 119.914 -0.049 0.000 2.479 25 V HA -0.023 4.097 4.120 -0.000 0.000 0.281 25 V C 0.857 176.946 176.094 -0.008 0.000 1.031 25 V CA 0.073 62.358 62.300 -0.024 0.000 1.038 25 V CB 0.900 32.723 31.823 0.001 0.000 0.981 25 V HN 0.786 nan 8.190 nan 0.000 0.478 26 L N 3.234 124.453 121.223 -0.007 0.000 2.357 26 L HA 0.374 4.714 4.340 -0.000 0.000 0.211 26 L C 0.570 177.443 176.870 0.005 0.000 1.075 26 L CA 1.147 55.984 54.840 -0.005 0.000 0.830 26 L CB -0.246 41.805 42.059 -0.013 0.000 0.996 26 L HN 0.883 nan 8.230 nan 0.000 0.467 27 D N -2.128 118.280 120.400 0.013 0.000 2.769 27 D HA 0.254 4.894 4.640 -0.000 0.000 0.219 27 D C -1.385 174.932 176.300 0.028 0.000 1.245 27 D CA -0.438 53.573 54.000 0.018 0.000 0.801 27 D CB 1.098 41.906 40.800 0.014 0.000 1.598 27 D HN -0.170 nan 8.370 nan 0.000 0.485 28 N N 1.801 120.515 118.700 0.024 0.000 2.448 28 N HA 0.593 5.333 4.740 -0.000 0.000 0.279 28 N C -1.705 173.809 175.510 0.007 0.000 1.025 28 N CA -0.298 52.762 53.050 0.017 0.000 0.898 28 N CB 1.648 40.143 38.487 0.013 0.000 1.303 28 N HN 0.277 nan 8.380 nan 0.000 0.495 29 S N 1.335 117.042 115.700 0.013 0.000 2.709 29 S HA 0.459 4.929 4.470 -0.000 0.000 0.302 29 S C -0.826 173.780 174.600 0.010 0.000 1.127 29 S CA -0.690 57.517 58.200 0.012 0.000 0.905 29 S CB 1.293 64.507 63.200 0.023 0.000 1.151 29 S HN 0.541 nan 8.310 nan 0.000 0.510 30 L N 2.533 123.761 121.223 0.009 0.000 2.562 30 L HA 0.439 4.779 4.340 -0.000 0.000 0.271 30 L C 1.211 178.103 176.870 0.037 0.000 1.167 30 L CA 1.768 56.613 54.840 0.009 0.000 0.917 30 L CB -0.883 41.178 42.059 0.004 0.000 1.187 30 L HN 1.007 nan 8.230 nan 0.000 0.482 31 G N 2.664 111.498 108.800 0.057 0.000 2.184 31 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 31 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 31 G C 0.165 175.176 174.900 0.186 0.000 0.975 31 G CA 0.449 45.619 45.100 0.116 0.000 0.642 31 G HN 1.470 nan 8.290 nan 0.000 0.536 32 S N -1.484 114.327 115.700 0.184 0.000 2.552 32 S HA 0.811 5.281 4.470 -0.000 0.000 0.272 32 S C -0.969 173.740 174.600 0.182 0.000 1.150 32 S CA -0.571 57.764 58.200 0.226 0.000 0.849 32 S CB 2.064 65.339 63.200 0.126 0.000 1.113 32 S HN 0.670 nan 8.310 nan 0.000 0.458 33 M N 1.648 121.379 119.600 0.218 0.000 2.501 33 M HA 0.536 5.016 4.480 -0.000 0.000 0.293 33 M C -0.664 175.692 176.300 0.094 0.000 1.192 33 M CA -0.509 54.876 55.300 0.142 0.000 0.886 33 M CB 2.873 35.579 32.600 0.177 0.000 1.710 33 M HN 0.825 nan 8.290 nan 0.000 0.457 34 R N 2.678 123.206 120.500 0.046 0.000 2.338 34 R HA 0.797 5.137 4.340 -0.000 0.000 0.317 34 R C -1.822 174.476 176.300 -0.004 0.000 0.968 34 R CA -0.272 55.833 56.100 0.008 0.000 0.849 34 R CB 0.961 31.259 30.300 -0.003 0.000 1.128 34 R HN 0.748 nan 8.270 nan 0.000 0.448 35 I N 3.178 123.730 120.570 -0.031 0.000 2.647 35 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 35 I C -0.636 175.433 176.117 -0.080 0.000 1.078 35 I CA -0.933 60.339 61.300 -0.048 0.000 1.048 35 I CB 2.422 40.395 38.000 -0.044 0.000 1.239 35 I HN 0.464 nan 8.210 nan 0.000 0.421 36 K N 4.752 125.109 120.400 -0.072 0.000 2.293 36 K HA 0.453 4.773 4.320 -0.000 0.000 0.267 36 K C -0.808 175.740 176.600 -0.086 0.000 1.010 36 K CA -0.479 55.763 56.287 -0.076 0.000 0.875 36 K CB 0.904 33.375 32.500 -0.048 0.000 1.106 36 K HN 0.554 nan 8.250 nan 0.000 0.450 37 N N 0.656 119.281 118.700 -0.125 0.000 2.493 37 N HA 0.024 4.764 4.740 -0.000 0.000 0.275 37 N C 1.164 176.665 175.510 -0.015 0.000 1.186 37 N CA -0.321 52.662 53.050 -0.111 0.000 0.978 37 N CB 1.161 39.452 38.487 -0.327 0.000 1.184 37 N HN 0.585 nan 8.380 nan 0.000 0.487 38 T N -2.536 112.044 114.554 0.043 0.000 2.849 38 T HA -0.218 4.132 4.350 -0.000 0.000 0.270 38 T C 1.003 175.732 174.700 0.048 0.000 1.066 38 T CA 1.410 63.537 62.100 0.045 0.000 1.130 38 T CB -0.385 68.515 68.868 0.054 0.000 0.864 38 T HN 0.691 nan 8.240 nan 0.000 0.481 39 D N 0.848 121.297 120.400 0.081 0.000 2.349 39 D HA 0.239 4.879 4.640 -0.000 0.000 0.224 39 D C 1.646 177.965 176.300 0.031 0.000 1.029 39 D CA 0.592 54.631 54.000 0.064 0.000 0.879 39 D CB -0.720 40.144 40.800 0.106 0.000 0.906 39 D HN 0.645 nan 8.370 nan 0.000 0.528 40 G N -0.016 108.794 108.800 0.017 0.000 2.194 40 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.236 40 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.236 40 G C 0.414 175.311 174.900 -0.005 0.000 0.987 40 G CA 0.298 45.398 45.100 0.001 0.000 0.635 40 G HN 0.787 nan 8.290 nan 0.000 0.520 41 S N 0.448 116.150 115.700 0.002 0.000 2.632 41 S HA 0.787 5.257 4.470 -0.000 0.000 0.267 41 S C 0.201 174.759 174.600 -0.069 0.000 1.276 41 S CA -0.684 57.517 58.200 0.001 0.000 0.998 41 S CB 1.789 65.059 63.200 0.116 0.000 0.953 41 S HN 0.451 nan 8.310 nan 0.000 0.547 42 I N 1.350 121.854 120.570 -0.111 0.000 2.493 42 I HA 0.454 4.624 4.170 -0.000 0.000 0.298 42 I C 0.026 176.048 176.117 -0.159 0.000 0.998 42 I CA -0.552 60.667 61.300 -0.135 0.000 1.137 42 I CB 1.544 39.459 38.000 -0.141 0.000 1.310 42 I HN 0.669 nan 8.210 nan 0.000 0.445 43 S N 6.025 121.638 115.700 -0.146 0.000 2.478 43 S HA 0.642 5.111 4.470 -0.000 0.000 0.312 43 S C -0.373 174.156 174.600 -0.117 0.000 1.094 43 S CA -0.552 57.564 58.200 -0.139 0.000 1.081 43 S CB 1.424 64.528 63.200 -0.161 0.000 1.007 43 S HN 0.332 nan 8.310 nan 0.000 0.475 44 L N 4.829 125.965 121.223 -0.146 0.000 2.277 44 L HA 0.556 4.896 4.340 -0.000 0.000 0.284 44 L C -0.843 176.025 176.870 -0.003 0.000 1.028 44 L CA -0.293 54.512 54.840 -0.058 0.000 0.835 44 L CB 0.571 42.595 42.059 -0.058 0.000 1.215 44 L HN 0.495 nan 8.230 nan 0.000 0.425 45 I N 4.805 125.394 120.570 0.031 0.000 2.404 45 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 45 I C 0.186 176.265 176.117 -0.064 0.000 0.992 45 I CA -0.748 60.533 61.300 -0.031 0.000 1.149 45 I CB 1.911 39.906 38.000 -0.008 0.000 1.315 45 I HN 0.499 nan 8.210 nan 0.000 0.446 46 I N 1.742 122.190 120.570 -0.203 0.000 2.488 46 I HA 0.532 4.702 4.170 -0.000 0.000 0.299 46 I C -1.395 174.441 176.117 -0.467 0.000 0.984 46 I CA -0.286 60.920 61.300 -0.156 0.000 1.250 46 I CB 1.434 39.390 38.000 -0.074 0.000 1.389 46 I HN 0.347 nan 8.210 nan 0.000 0.488 47 F N 5.007 124.945 119.950 -0.019 0.000 2.676 47 F HA 0.409 4.936 4.527 -0.000 0.000 0.371 47 F C -1.699 174.098 175.800 -0.004 0.000 1.141 47 F CA -1.344 56.629 58.000 -0.045 0.000 1.133 47 F CB 1.299 40.205 39.000 -0.158 0.000 1.376 47 F HN 0.421 nan 8.300 nan 0.000 0.491 48 P HA -0.026 nan 4.420 nan 0.000 0.242 48 P C 0.369 177.754 177.300 0.141 0.000 1.197 48 P CA 0.516 63.690 63.100 0.123 0.000 0.765 48 P CB 0.617 32.381 31.700 0.106 0.000 0.936 49 S N 1.377 117.192 115.700 0.191 0.000 2.475 49 S HA 0.422 4.892 4.470 -0.000 0.000 0.298 49 S C -1.620 173.015 174.600 0.059 0.000 1.119 49 S CA -1.846 56.460 58.200 0.176 0.000 1.085 49 S CB 1.293 64.703 63.200 0.350 0.000 1.028 49 S HN -0.106 nan 8.310 nan 0.000 0.489 50 P HA 0.016 nan 4.420 nan 0.000 0.231 50 P C 0.267 177.405 177.300 -0.270 0.000 1.168 50 P CA 0.762 63.699 63.100 -0.272 0.000 0.779 50 P CB -0.046 31.379 31.700 -0.458 0.000 0.844 51 Y N -1.898 118.491 120.300 0.148 0.000 2.517 51 Y HA 0.090 4.640 4.550 -0.000 0.000 0.281 51 Y C 1.042 177.093 175.900 0.251 0.000 1.125 51 Y CA 0.125 58.323 58.100 0.164 0.000 1.283 51 Y CB -0.380 38.174 38.460 0.157 0.000 1.042 51 Y HN -0.093 nan 8.280 nan 0.000 0.547 52 Y N 0.608 121.043 120.300 0.226 0.000 2.681 52 Y HA 0.555 5.105 4.550 -0.000 0.000 0.347 52 Y C -0.817 175.166 175.900 0.138 0.000 1.029 52 Y CA -2.144 56.077 58.100 0.201 0.000 1.279 52 Y CB 0.921 39.557 38.460 0.294 0.000 1.096 52 Y HN -0.215 nan 8.280 nan 0.000 0.580 53 S N 7.704 123.428 115.700 0.040 0.000 2.622 53 S HA 0.584 5.054 4.470 -0.000 0.000 0.283 53 S C -2.799 171.656 174.600 -0.242 0.000 1.197 53 S CA -1.297 56.802 58.200 -0.168 0.000 1.146 53 S CB 0.123 63.276 63.200 -0.079 0.000 1.007 53 S HN 0.500 nan 8.310 nan 0.000 0.478 54 P HA 0.181 nan 4.420 nan 0.000 0.262 54 P C -0.407 176.684 177.300 -0.348 0.000 1.182 54 P CA -0.004 62.846 63.100 -0.417 0.000 0.761 54 P CB 0.676 32.078 31.700 -0.496 0.000 0.795 55 A N 3.264 125.813 122.820 -0.451 0.000 2.713 55 A HA 0.305 4.625 4.320 -0.000 0.000 0.296 55 A C -0.147 177.269 177.584 -0.280 0.000 1.255 55 A CA -0.392 51.464 52.037 -0.302 0.000 0.955 55 A CB -0.770 18.087 19.000 -0.237 0.000 1.149 55 A HN 0.382 nan 8.150 nan 0.000 0.538 56 F N 1.164 121.079 119.950 -0.059 0.000 2.410 56 F HA 0.406 4.932 4.527 -0.000 0.000 0.334 56 F C 1.415 177.195 175.800 -0.032 0.000 1.134 56 F CA 0.329 58.309 58.000 -0.034 0.000 1.227 56 F CB 0.898 39.880 39.000 -0.030 0.000 1.194 56 F HN 0.205 nan 8.300 nan 0.000 0.571 57 T N -0.925 113.738 114.554 0.182 0.000 2.945 57 T HA 0.333 4.683 4.350 -0.000 0.000 0.286 57 T C -0.375 174.372 174.700 0.078 0.000 1.025 57 T CA -1.302 60.854 62.100 0.093 0.000 1.039 57 T CB 1.329 70.231 68.868 0.057 0.000 1.068 57 T HN 0.576 nan 8.240 nan 0.000 0.497 58 K N 0.207 120.635 120.400 0.046 0.000 2.530 58 K HA 0.248 4.568 4.320 -0.000 0.000 0.280 58 K C 1.447 178.061 176.600 0.024 0.000 1.004 58 K CA 1.481 57.785 56.287 0.028 0.000 1.071 58 K CB -0.688 31.824 32.500 0.019 0.000 0.876 58 K HN 1.096 nan 8.250 nan 0.000 0.487 59 G N 2.739 111.546 108.800 0.012 0.000 2.234 59 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.235 59 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.235 59 G C -0.160 174.742 174.900 0.003 0.000 0.997 59 G CA 0.071 45.175 45.100 0.007 0.000 0.623 59 G HN 0.673 nan 8.290 nan 0.000 0.514 60 E N 0.643 120.850 120.200 0.012 0.000 2.390 60 E HA 0.466 4.816 4.350 -0.000 0.000 0.261 60 E C -0.122 176.435 176.600 -0.070 0.000 1.076 60 E CA -0.040 56.360 56.400 0.001 0.000 0.905 60 E CB 0.548 30.288 29.700 0.066 0.000 0.984 60 E HN 0.076 nan 8.360 nan 0.000 0.427 61 K N 0.995 121.343 120.400 -0.087 0.000 2.156 61 K HA 0.330 4.649 4.320 -0.000 0.000 0.271 61 K C -0.723 175.743 176.600 -0.223 0.000 0.995 61 K CA -0.466 55.752 56.287 -0.116 0.000 0.890 61 K CB 1.457 33.922 32.500 -0.059 0.000 1.073 61 K HN 0.350 nan 8.250 nan 0.000 0.454 62 V N -1.654 118.122 119.914 -0.230 0.000 3.130 62 V HA 0.646 4.766 4.120 -0.000 0.000 0.310 62 V C -0.976 175.051 176.094 -0.112 0.000 1.158 62 V CA -1.052 61.072 62.300 -0.293 0.000 1.029 62 V CB 2.417 33.944 31.823 -0.492 0.000 1.057 62 V HN 0.514 nan 8.190 nan 0.000 0.436 63 D N 1.236 121.602 120.400 -0.057 0.000 2.252 63 D HA 0.778 5.418 4.640 -0.000 0.000 0.245 63 D C -1.155 175.190 176.300 0.075 0.000 1.009 63 D CA -0.083 53.933 54.000 0.026 0.000 0.870 63 D CB 2.082 42.903 40.800 0.034 0.000 1.251 63 D HN 0.452 nan 8.370 nan 0.000 0.460 64 L N 2.300 123.599 121.223 0.125 0.000 2.356 64 L HA 0.365 4.705 4.340 -0.000 0.000 0.277 64 L C -0.253 176.719 176.870 0.169 0.000 0.996 64 L CA -0.427 54.515 54.840 0.170 0.000 0.822 64 L CB 1.206 43.393 42.059 0.212 0.000 1.256 64 L HN 0.197 nan 8.230 nan 0.000 0.413 65 N N 1.943 120.754 118.700 0.185 0.000 2.690 65 N HA 0.326 5.066 4.740 -0.000 0.000 0.255 65 N C -0.889 174.821 175.510 0.334 0.000 1.195 65 N CA -0.112 53.073 53.050 0.225 0.000 0.790 65 N CB 2.273 40.864 38.487 0.174 0.000 1.216 65 N HN 0.578 nan 8.380 nan 0.000 0.528 66 T N -0.158 114.535 114.554 0.231 0.000 2.716 66 T HA 0.448 4.798 4.350 -0.000 0.000 0.286 66 T C -1.420 173.220 174.700 -0.100 0.000 1.052 66 T CA -0.471 61.733 62.100 0.174 0.000 1.024 66 T CB 1.671 70.612 68.868 0.121 0.000 1.349 66 T HN 0.004 nan 8.240 nan 0.000 0.525 67 K N 2.110 122.430 120.400 -0.133 0.000 2.316 67 K HA 0.429 4.749 4.320 -0.000 0.000 0.251 67 K C -0.251 176.243 176.600 -0.176 0.000 0.934 67 K CA -0.830 55.247 56.287 -0.351 0.000 0.802 67 K CB 1.934 34.117 32.500 -0.529 0.000 1.171 67 K HN 0.720 nan 8.250 nan 0.000 0.426 68 R N 0.311 120.695 120.500 -0.193 0.000 2.459 68 R HA 0.250 4.590 4.340 -0.000 0.000 0.281 68 R C 0.463 176.781 176.300 0.030 0.000 1.050 68 R CA -0.223 55.856 56.100 -0.035 0.000 1.055 68 R CB 0.467 30.773 30.300 0.010 0.000 1.045 68 R HN 0.685 nan 8.270 nan 0.000 0.495 69 T N -1.459 113.168 114.554 0.123 0.000 3.044 69 T HA 0.123 4.473 4.350 -0.000 0.000 0.250 69 T C 0.234 174.995 174.700 0.101 0.000 1.081 69 T CA 0.102 62.299 62.100 0.162 0.000 1.040 69 T CB -0.056 68.878 68.868 0.110 0.000 0.962 69 T HN 0.794 nan 8.240 nan 0.000 0.506 70 K N -0.315 120.142 120.400 0.095 0.000 2.658 70 K HA 0.441 4.761 4.320 -0.000 0.000 0.293 70 K C -1.670 174.994 176.600 0.106 0.000 1.026 70 K CA -1.304 55.008 56.287 0.043 0.000 0.871 70 K CB 0.867 33.313 32.500 -0.091 0.000 1.524 70 K HN -0.153 nan 8.250 nan 0.000 0.400 71 K N 1.320 121.759 120.400 0.065 0.000 2.436 71 K HA 0.122 4.442 4.320 -0.000 0.000 0.275 71 K C -0.236 176.450 176.600 0.143 0.000 0.999 71 K CA 0.023 56.361 56.287 0.086 0.000 0.980 71 K CB 0.690 33.219 32.500 0.048 0.000 0.919 71 K HN 0.473 nan 8.250 nan 0.000 0.484 72 S N 1.985 117.711 115.700 0.044 0.000 2.584 72 S HA 0.035 4.505 4.470 -0.000 0.000 0.270 72 S C -0.039 174.383 174.600 -0.297 0.000 1.346 72 S CA -0.415 57.649 58.200 -0.226 0.000 1.018 72 S CB 0.666 63.485 63.200 -0.635 0.000 0.899 72 S HN 0.408 nan 8.310 nan 0.000 0.542 73 Q N 0.391 119.921 119.800 -0.450 0.000 2.413 73 Q HA 0.387 4.727 4.340 -0.000 0.000 0.276 73 Q C -1.138 174.579 176.000 -0.473 0.000 1.099 73 Q CA -0.714 54.923 55.803 -0.278 0.000 0.814 73 Q CB 1.587 30.337 28.738 0.019 0.000 1.379 73 Q HN 0.658 nan 8.270 nan 0.000 0.436 74 H N 1.106 120.100 119.070 -0.126 0.000 2.488 74 H HA 0.272 4.828 4.556 -0.000 0.000 0.322 74 H C -0.134 175.181 175.328 -0.021 0.000 1.078 74 H CA -0.210 55.825 56.048 -0.022 0.000 1.260 74 H CB 1.522 31.323 29.762 0.065 0.000 1.425 74 H HN 0.697 nan 8.280 nan 0.000 0.471 75 T N -0.399 114.204 114.554 0.083 0.000 2.927 75 T HA 0.147 4.497 4.350 -0.000 0.000 0.281 75 T C 1.364 176.097 174.700 0.054 0.000 0.998 75 T CA -0.729 61.399 62.100 0.047 0.000 1.019 75 T CB 1.263 70.137 68.868 0.010 0.000 1.061 75 T HN 0.459 nan 8.240 nan 0.000 0.518 76 S N 1.120 116.841 115.700 0.035 0.000 2.370 76 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 76 S C 1.680 176.295 174.600 0.024 0.000 1.033 76 S CA 1.289 59.505 58.200 0.027 0.000 1.011 76 S CB -0.452 62.759 63.200 0.018 0.000 0.852 76 S HN 0.934 nan 8.310 nan 0.000 0.457 77 E N 1.432 121.644 120.200 0.021 0.000 2.365 77 E HA 0.192 4.542 4.350 -0.000 0.000 0.188 77 E C 0.971 177.585 176.600 0.024 0.000 1.102 77 E CA 0.492 56.902 56.400 0.017 0.000 0.927 77 E CB -0.998 28.707 29.700 0.009 0.000 1.073 77 E HN 0.517 nan 8.360 nan 0.000 0.467 78 G N 1.477 110.300 108.800 0.040 0.000 2.160 78 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 78 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 78 G C 0.363 175.303 174.900 0.067 0.000 1.008 78 G CA 0.816 45.950 45.100 0.057 0.000 0.724 78 G HN 0.669 nan 8.290 nan 0.000 0.514 79 T N -2.722 111.862 114.554 0.050 0.000 2.927 79 T HA 0.636 4.986 4.350 -0.000 0.000 0.281 79 T C -0.510 174.212 174.700 0.037 0.000 0.998 79 T CA -0.844 61.274 62.100 0.031 0.000 1.019 79 T CB 2.553 71.412 68.868 -0.017 0.000 1.061 79 T HN 0.859 nan 8.240 nan 0.000 0.518 80 Y N 0.933 121.134 120.300 -0.166 0.000 2.326 80 Y HA 0.628 5.178 4.550 -0.000 0.000 0.331 80 Y C -1.041 174.607 175.900 -0.420 0.000 0.962 80 Y CA -1.419 56.496 58.100 -0.308 0.000 1.167 80 Y CB 0.886 39.162 38.460 -0.307 0.000 1.148 80 Y HN 0.673 nan 8.280 nan 0.000 0.463 81 I N 6.245 126.370 120.570 -0.742 0.000 2.404 81 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 81 I C -0.562 174.927 176.117 -1.046 0.000 0.992 81 I CA -0.797 60.041 61.300 -0.771 0.000 1.149 81 I CB 1.099 38.697 38.000 -0.670 0.000 1.315 81 I HN 0.547 nan 8.210 nan 0.000 0.446 82 H N 5.880 124.556 119.070 -0.657 0.000 2.458 82 H HA 0.395 4.951 4.556 -0.000 0.000 0.330 82 H C -1.171 173.760 175.328 -0.661 0.000 1.111 82 H CA -0.404 55.339 56.048 -0.508 0.000 1.245 82 H CB 1.544 31.157 29.762 -0.249 0.000 1.456 82 H HN 0.313 nan 8.280 nan 0.000 0.488 83 F N 2.131 122.095 119.950 0.023 0.000 2.375 83 F HA 0.316 4.842 4.527 -0.000 0.000 0.361 83 F C 0.533 176.329 175.800 -0.007 0.000 1.117 83 F CA -0.509 57.484 58.000 -0.011 0.000 1.037 83 F CB 1.181 40.161 39.000 -0.033 0.000 1.192 83 F HN 0.364 nan 8.300 nan 0.000 0.452 84 Q N 2.465 122.320 119.800 0.092 0.000 2.633 84 Q HA 0.714 5.054 4.340 -0.000 0.000 0.292 84 Q C -1.424 174.547 176.000 -0.049 0.000 1.089 84 Q CA -1.229 54.587 55.803 0.023 0.000 0.811 84 Q CB 3.560 32.293 28.738 -0.008 0.000 1.472 84 Q HN 0.672 nan 8.270 nan 0.000 0.464 85 I N 0.468 120.985 120.570 -0.088 0.000 2.512 85 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 85 I C -0.649 175.350 176.117 -0.196 0.000 1.069 85 I CA 0.114 61.281 61.300 -0.221 0.000 1.056 85 I CB 1.427 39.250 38.000 -0.295 0.000 1.229 85 I HN 0.775 nan 8.210 nan 0.000 0.429 86 S N 4.494 119.908 115.700 -0.476 0.000 3.381 86 S HA -0.138 4.332 4.470 -0.000 0.000 0.636 86 S C 0.676 175.339 174.600 0.104 0.000 2.614 86 S CA 1.289 59.324 58.200 -0.275 0.000 2.810 86 S CB -1.237 62.156 63.200 0.323 0.000 0.331 86 S HN 2.580 nan 8.310 nan 0.000 1.788 87 G N -0.868 108.192 108.800 0.432 0.000 2.225 87 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.264 87 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.264 87 G C -0.151 174.976 174.900 0.380 0.000 1.060 87 G CA 0.220 45.552 45.100 0.386 0.000 0.833 87 G HN 1.478 nan 8.290 nan 0.000 0.498 88 V N 1.143 121.390 119.914 0.554 0.000 2.409 88 V HA 0.852 4.971 4.120 -0.000 0.000 0.291 88 V C 0.648 176.997 176.094 0.425 0.000 1.020 88 V CA 0.302 62.858 62.300 0.427 0.000 0.848 88 V CB 1.669 33.786 31.823 0.489 0.000 0.990 88 V HN 0.868 nan 8.190 nan 0.000 0.430 89 T N 1.061 115.761 114.554 0.243 0.000 2.831 89 T HA 0.545 4.895 4.350 -0.000 0.000 0.287 89 T C -0.287 174.494 174.700 0.136 0.000 1.070 89 T CA -1.002 61.249 62.100 0.252 0.000 1.010 89 T CB 1.625 70.579 68.868 0.144 0.000 1.264 89 T HN 0.629 nan 8.240 nan 0.000 0.532 90 N N -0.421 118.404 118.700 0.209 0.000 2.347 90 N HA 0.225 4.965 4.740 -0.000 0.000 0.253 90 N C 0.868 176.402 175.510 0.040 0.000 1.274 90 N CA 0.002 53.127 53.050 0.124 0.000 0.941 90 N CB -0.204 38.407 38.487 0.208 0.000 1.200 90 N HN 0.862 nan 8.380 nan 0.000 0.514 91 T N -4.420 110.145 114.554 0.019 0.000 3.163 91 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 91 T C 0.158 174.870 174.700 0.020 0.000 1.056 91 T CA -0.357 61.749 62.100 0.010 0.000 0.947 91 T CB -0.661 68.204 68.868 -0.006 0.000 1.016 91 T HN 0.534 nan 8.240 nan 0.000 0.554 92 E N 2.058 122.277 120.200 0.032 0.000 2.415 92 E HA 0.146 4.496 4.350 -0.000 0.000 0.263 92 E C -0.042 176.570 176.600 0.020 0.000 0.995 92 E CA 0.070 56.486 56.400 0.027 0.000 0.915 92 E CB 0.517 30.236 29.700 0.032 0.000 0.951 92 E HN 0.226 nan 8.360 nan 0.000 0.449 93 K N 2.052 122.461 120.400 0.016 0.000 2.211 93 K HA 0.420 4.739 4.320 -0.000 0.000 0.237 93 K C -0.421 176.186 176.600 0.012 0.000 1.002 93 K CA -1.032 55.263 56.287 0.013 0.000 0.885 93 K CB 0.967 33.472 32.500 0.009 0.000 1.136 93 K HN 0.221 nan 8.250 nan 0.000 0.448 94 L N 1.992 123.222 121.223 0.012 0.000 2.360 94 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 94 L C -1.504 175.371 176.870 0.008 0.000 1.057 94 L CA -2.011 52.836 54.840 0.011 0.000 0.803 94 L CB 0.625 42.693 42.059 0.015 0.000 1.207 94 L HN 0.394 nan 8.230 nan 0.000 0.445 95 P HA -0.054 nan 4.420 nan 0.000 0.216 95 P C -0.760 176.542 177.300 0.002 0.000 1.150 95 P CA 1.183 64.285 63.100 0.005 0.000 0.843 95 P CB 0.216 31.919 31.700 0.006 0.000 0.787 96 T N -2.532 112.023 114.554 0.003 0.000 2.956 96 T HA 0.360 4.709 4.350 -0.000 0.000 0.312 96 T C -3.062 171.638 174.700 0.001 0.000 1.151 96 T CA -1.913 60.187 62.100 -0.001 0.000 1.024 96 T CB 1.915 70.783 68.868 -0.001 0.000 1.140 96 T HN -0.205 nan 8.240 nan 0.000 0.473 97 P HA 0.324 nan 4.420 nan 0.000 0.268 97 P C -0.430 176.867 177.300 -0.005 0.000 1.204 97 P CA -0.391 62.702 63.100 -0.012 0.000 0.768 97 P CB 0.470 32.142 31.700 -0.046 0.000 0.842 98 I N -1.519 119.062 120.570 0.019 0.000 2.863 98 I HA 0.590 4.760 4.170 -0.000 0.000 0.311 98 I C -0.275 175.863 176.117 0.035 0.000 1.026 98 I CA -1.302 60.017 61.300 0.031 0.000 1.077 98 I CB 2.410 40.439 38.000 0.048 0.000 1.262 98 I HN 0.192 nan 8.210 nan 0.000 0.461 99 E N 3.475 123.705 120.200 0.050 0.000 2.179 99 E HA 0.488 4.838 4.350 -0.000 0.000 0.275 99 E C -1.400 175.304 176.600 0.174 0.000 0.945 99 E CA -0.868 55.575 56.400 0.072 0.000 0.792 99 E CB 1.851 31.604 29.700 0.088 0.000 1.125 99 E HN 0.591 nan 8.360 nan 0.000 0.397 100 L N 5.545 126.944 121.223 0.293 0.000 2.326 100 L HA 0.287 4.627 4.340 -0.000 0.000 0.278 100 L C -1.983 175.125 176.870 0.397 0.000 1.092 100 L CA -2.093 52.953 54.840 0.342 0.000 0.810 100 L CB 0.845 43.120 42.059 0.359 0.000 1.153 100 L HN 0.433 nan 8.230 nan 0.000 0.439 101 P HA 0.032 nan 4.420 nan 0.000 0.245 101 P C -0.727 176.590 177.300 0.028 0.000 1.670 101 P CA -0.102 63.059 63.100 0.101 0.000 1.146 101 P CB -0.129 31.611 31.700 0.065 0.000 1.954 102 L N 2.808 123.995 121.223 -0.060 0.000 2.289 102 L HA 0.495 4.835 4.340 -0.000 0.000 0.285 102 L C -0.236 176.472 176.870 -0.270 0.000 1.049 102 L CA -0.024 54.650 54.840 -0.278 0.000 0.804 102 L CB 0.774 42.384 42.059 -0.749 0.000 1.195 102 L HN -0.088 nan 8.230 nan 0.000 0.428 103 K N 4.452 124.720 120.400 -0.221 0.000 2.397 103 K HA 0.637 4.957 4.320 -0.000 0.000 0.253 103 K C -1.492 174.970 176.600 -0.230 0.000 0.932 103 K CA -0.568 55.608 56.287 -0.184 0.000 0.795 103 K CB 2.341 34.777 32.500 -0.106 0.000 1.159 103 K HN 0.426 nan 8.250 nan 0.000 0.424 104 V N 2.579 122.343 119.914 -0.250 0.000 2.680 104 V HA 0.490 4.610 4.120 -0.000 0.000 0.309 104 V C -0.447 175.519 176.094 -0.213 0.000 1.052 104 V CA -0.901 61.213 62.300 -0.310 0.000 0.908 104 V CB 2.165 33.670 31.823 -0.530 0.000 1.001 104 V HN 0.549 nan 8.190 nan 0.000 0.431 105 K N 2.717 122.993 120.400 -0.207 0.000 2.507 105 K HA 0.667 4.987 4.320 -0.000 0.000 0.252 105 K C -1.598 174.909 176.600 -0.155 0.000 0.943 105 K CA -0.604 55.603 56.287 -0.135 0.000 0.808 105 K CB 2.477 34.921 32.500 -0.093 0.000 1.142 105 K HN 0.437 nan 8.250 nan 0.000 0.426 106 V N 3.788 123.629 119.914 -0.122 0.000 2.347 106 V HA 0.168 4.288 4.120 -0.000 0.000 0.280 106 V C 0.077 176.118 176.094 -0.089 0.000 1.021 106 V CA -0.537 61.650 62.300 -0.189 0.000 0.847 106 V CB 0.461 32.185 31.823 -0.164 0.000 0.990 106 V HN 0.930 nan 8.190 nan 0.000 0.444 107 H N 3.973 123.026 119.070 -0.029 0.000 2.713 107 H HA -0.236 4.319 4.556 -0.000 0.000 0.311 107 H C 1.498 176.819 175.328 -0.011 0.000 1.175 107 H CA 0.668 56.708 56.048 -0.014 0.000 1.143 107 H CB -0.917 28.840 29.762 -0.007 0.000 1.434 107 H HN 1.284 nan 8.280 nan 0.000 0.418 108 G N -0.511 108.336 108.800 0.080 0.000 2.336 108 G HA2 -0.374 3.585 3.960 -0.000 0.000 0.233 108 G HA3 -0.374 3.585 3.960 -0.000 0.000 0.233 108 G C 0.211 175.125 174.900 0.023 0.000 1.053 108 G CA 0.408 45.535 45.100 0.046 0.000 0.625 108 G HN 0.574 nan 8.290 nan 0.000 0.511 109 K N 2.030 122.446 120.400 0.027 0.000 2.201 109 K HA 0.640 4.960 4.320 -0.000 0.000 0.278 109 K C -0.340 176.253 176.600 -0.011 0.000 1.027 109 K CA -0.754 55.539 56.287 0.010 0.000 0.909 109 K CB 1.267 33.779 32.500 0.019 0.000 1.062 109 K HN 0.140 nan 8.250 nan 0.000 0.465 110 D N 1.434 121.823 120.400 -0.018 0.000 2.488 110 D HA -0.055 4.585 4.640 -0.000 0.000 0.238 110 D C -0.632 175.657 176.300 -0.019 0.000 1.138 110 D CA 0.682 54.663 54.000 -0.031 0.000 0.873 110 D CB 0.855 41.638 40.800 -0.029 0.000 1.183 110 D HN 0.487 nan 8.370 nan 0.000 0.458 111 S N 2.393 118.082 115.700 -0.018 0.000 2.530 111 S HA 0.437 4.907 4.470 -0.000 0.000 0.322 111 S C -2.508 172.134 174.600 0.069 0.000 1.085 111 S CA -1.502 56.728 58.200 0.049 0.000 1.096 111 S CB 1.340 64.630 63.200 0.150 0.000 0.988 111 S HN 0.130 nan 8.310 nan 0.000 0.466 112 P HA 0.197 nan 4.420 nan 0.000 0.269 112 P C -0.739 176.571 177.300 0.016 0.000 1.209 112 P CA -0.273 62.823 63.100 -0.007 0.000 0.776 112 P CB 0.421 32.094 31.700 -0.044 0.000 0.876 113 L N 2.306 123.515 121.223 -0.024 0.000 2.418 113 L HA 0.444 4.784 4.340 -0.000 0.000 0.265 113 L C 0.705 177.523 176.870 -0.087 0.000 1.143 113 L CA -0.200 54.626 54.840 -0.024 0.000 0.809 113 L CB 0.439 42.451 42.059 -0.078 0.000 1.124 113 L HN 0.332 nan 8.230 nan 0.000 0.456 114 K N 1.420 121.756 120.400 -0.106 0.000 2.535 114 K HA 0.298 4.618 4.320 -0.000 0.000 0.250 114 K C -1.439 175.035 176.600 -0.210 0.000 0.948 114 K CA -0.648 55.429 56.287 -0.350 0.000 0.796 114 K CB 1.066 33.255 32.500 -0.519 0.000 1.216 114 K HN 0.406 nan 8.250 nan 0.000 0.432 115 Y N 0.276 120.637 120.300 0.101 0.000 3.389 115 Y HA -0.287 4.262 4.550 -0.000 0.000 0.213 115 Y C -0.833 175.174 175.900 0.179 0.000 1.272 115 Y CA 0.680 58.840 58.100 0.100 0.000 1.444 115 Y CB -1.841 36.660 38.460 0.067 0.000 1.445 115 Y HN 0.580 nan 8.280 nan 0.000 0.583 116 W N 5.765 127.106 121.300 0.068 0.000 2.387 116 W HA 0.385 5.045 4.660 -0.000 0.000 0.310 116 W C -1.944 174.561 176.519 -0.022 0.000 1.181 116 W CA -1.865 55.505 57.345 0.042 0.000 1.333 116 W CB 1.194 30.672 29.460 0.030 0.000 1.286 116 W HN 0.074 nan 8.180 nan 0.000 0.455 117 P HA 0.169 nan 4.420 nan 0.000 0.273 117 P C -1.004 175.799 177.300 -0.828 0.000 1.250 117 P CA 0.153 62.892 63.100 -0.602 0.000 0.793 117 P CB 1.514 32.810 31.700 -0.673 0.000 1.011 118 K N -0.104 119.909 120.400 -0.646 0.000 2.123 118 K HA 0.549 4.869 4.320 -0.000 0.000 0.248 118 K C -0.718 175.443 176.600 -0.732 0.000 0.969 118 K CA -0.448 55.544 56.287 -0.492 0.000 0.882 118 K CB 0.693 33.048 32.500 -0.243 0.000 1.080 118 K HN 0.324 nan 8.250 nan 0.000 0.441 119 F N 1.068 120.913 119.950 -0.176 0.000 2.529 119 F HA 0.137 4.664 4.527 -0.000 0.000 0.320 119 F C 0.769 176.508 175.800 -0.101 0.000 1.118 119 F CA -0.761 57.148 58.000 -0.153 0.000 0.915 119 F CB 1.565 40.460 39.000 -0.175 0.000 1.161 119 F HN 0.609 nan 8.300 nan 0.000 0.445 120 D N 0.737 121.189 120.400 0.087 0.000 2.398 120 D HA 0.047 4.687 4.640 -0.000 0.000 0.210 120 D C 0.006 176.332 176.300 0.044 0.000 1.094 120 D CA 0.086 54.110 54.000 0.040 0.000 0.839 120 D CB 0.271 41.072 40.800 0.001 0.000 0.963 120 D HN 0.362 nan 8.370 nan 0.000 0.506 121 K N 0.613 121.051 120.400 0.064 0.000 2.144 121 K HA 0.151 4.471 4.320 -0.000 0.000 0.270 121 K C 0.891 177.494 176.600 0.005 0.000 1.005 121 K CA -0.455 55.849 56.287 0.029 0.000 0.932 121 K CB 2.055 34.569 32.500 0.024 0.000 1.021 121 K HN -0.217 nan 8.250 nan 0.000 0.462 122 K N 1.472 121.873 120.400 0.001 0.000 2.116 122 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 122 K C 0.048 176.630 176.600 -0.030 0.000 1.052 122 K CA 1.458 57.740 56.287 -0.007 0.000 0.952 122 K CB 0.471 32.974 32.500 0.006 0.000 0.729 122 K HN 0.429 nan 8.250 nan 0.000 0.446 123 Q N 0.256 120.039 119.800 -0.028 0.000 2.365 123 Q HA 0.460 4.800 4.340 -0.000 0.000 0.269 123 Q C -1.232 174.718 176.000 -0.084 0.000 1.061 123 Q CA -0.796 54.977 55.803 -0.051 0.000 0.816 123 Q CB 2.300 31.034 28.738 -0.007 0.000 1.325 123 Q HN 0.094 nan 8.270 nan 0.000 0.446 124 L N 0.983 122.116 121.223 -0.149 0.000 2.431 124 L HA 0.660 4.999 4.340 -0.000 0.000 0.266 124 L C -0.519 176.227 176.870 -0.206 0.000 0.978 124 L CA -0.960 53.762 54.840 -0.198 0.000 0.822 124 L CB 2.073 43.920 42.059 -0.353 0.000 1.310 124 L HN 0.690 nan 8.230 nan 0.000 0.409 125 A N 2.305 125.028 122.820 -0.160 0.000 2.386 125 A HA 0.372 4.692 4.320 -0.000 0.000 0.248 125 A C 1.016 178.454 177.584 -0.243 0.000 1.082 125 A CA -0.081 51.845 52.037 -0.185 0.000 0.789 125 A CB 0.240 19.232 19.000 -0.014 0.000 1.025 125 A HN 0.784 nan 8.150 nan 0.000 0.490 126 I N 1.216 121.654 120.570 -0.220 0.000 2.493 126 I HA -0.235 3.935 4.170 -0.000 0.000 0.254 126 I C 2.448 178.363 176.117 -0.336 0.000 1.160 126 I CA 1.685 62.867 61.300 -0.197 0.000 1.445 126 I CB -0.177 37.820 38.000 -0.005 0.000 1.086 126 I HN 0.801 nan 8.210 nan 0.000 0.433 127 S N -0.567 114.909 115.700 -0.374 0.000 2.406 127 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 127 S C 1.944 176.285 174.600 -0.432 0.000 1.020 127 S CA 1.344 59.150 58.200 -0.656 0.000 0.965 127 S CB -0.733 62.401 63.200 -0.111 0.000 0.798 127 S HN 0.342 nan 8.310 nan 0.000 0.488 128 T N 2.930 117.210 114.554 -0.456 0.000 2.737 128 T HA 0.118 4.468 4.350 -0.000 0.000 0.265 128 T C 1.637 175.711 174.700 -1.043 0.000 1.038 128 T CA 0.910 62.413 62.100 -0.994 0.000 1.144 128 T CB -0.418 68.130 68.868 -0.533 0.000 0.866 128 T HN 0.138 nan 8.240 nan 0.000 0.434 129 L N 1.689 122.511 121.223 -0.669 0.000 2.042 129 L HA -0.071 4.269 4.340 -0.000 0.000 0.210 129 L C 2.269 178.785 176.870 -0.590 0.000 1.076 129 L CA 1.672 56.145 54.840 -0.612 0.000 0.749 129 L CB -1.274 40.438 42.059 -0.578 0.000 0.893 129 L HN 0.297 nan 8.230 nan 0.000 0.432 130 D N -0.644 119.458 120.400 -0.498 0.000 2.092 130 D HA -0.284 4.356 4.640 -0.000 0.000 0.193 130 D C 2.193 178.531 176.300 0.064 0.000 0.994 130 D CA 1.761 55.659 54.000 -0.169 0.000 0.828 130 D CB -0.149 40.606 40.800 -0.076 0.000 0.963 130 D HN 0.356 nan 8.370 nan 0.000 0.450 131 F N 0.101 120.144 119.950 0.155 0.000 2.259 131 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 131 F C 1.964 177.916 175.800 0.252 0.000 1.088 131 F CA 0.533 58.732 58.000 0.331 0.000 1.358 131 F CB -0.743 38.436 39.000 0.298 0.000 1.040 131 F HN -0.135 nan 8.300 nan 0.000 0.505 132 E N 1.693 121.941 120.200 0.081 0.000 2.031 132 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 132 E C 2.440 179.284 176.600 0.406 0.000 0.994 132 E CA 1.644 58.197 56.400 0.254 0.000 0.800 132 E CB -0.648 29.083 29.700 0.053 0.000 0.752 132 E HN 0.542 nan 8.360 nan 0.000 0.447 133 I N 0.755 121.444 120.570 0.197 0.000 2.099 133 I HA -0.302 3.868 4.170 -0.000 0.000 0.239 133 I C 2.578 178.742 176.117 0.078 0.000 1.066 133 I CA 1.395 62.733 61.300 0.064 0.000 1.324 133 I CB -0.283 37.526 38.000 -0.319 0.000 1.037 133 I HN -0.007 nan 8.210 nan 0.000 0.401 134 R N -0.666 119.892 120.500 0.097 0.000 2.152 134 R HA -0.205 4.135 4.340 -0.000 0.000 0.232 134 R C 2.266 178.671 176.300 0.176 0.000 1.117 134 R CA 1.174 57.299 56.100 0.041 0.000 0.981 134 R CB -0.507 29.647 30.300 -0.244 0.000 0.870 134 R HN 0.433 nan 8.270 nan 0.000 0.451 135 H N 0.560 119.787 119.070 0.261 0.000 2.363 135 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 135 H C 2.151 177.618 175.328 0.230 0.000 1.074 135 H CA 1.725 57.943 56.048 0.283 0.000 1.354 135 H CB 0.154 30.108 29.762 0.321 0.000 1.397 135 H HN 0.049 nan 8.280 nan 0.000 0.516 136 Q N 0.569 120.535 119.800 0.276 0.000 2.084 136 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 136 Q C 2.127 178.231 176.000 0.173 0.000 0.978 136 Q CA 1.912 57.855 55.803 0.233 0.000 0.844 136 Q CB -0.498 28.397 28.738 0.261 0.000 0.898 136 Q HN 0.628 nan 8.270 nan 0.000 0.426 137 L N 0.123 121.388 121.223 0.070 0.000 2.056 137 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 137 L C 2.599 179.471 176.870 0.003 0.000 1.078 137 L CA 1.724 56.572 54.840 0.013 0.000 0.749 137 L CB -1.166 40.795 42.059 -0.164 0.000 0.901 137 L HN 0.458 nan 8.230 nan 0.000 0.433 138 T N -3.660 110.876 114.554 -0.030 0.000 2.812 138 T HA -0.131 4.219 4.350 -0.000 0.000 0.264 138 T C 1.894 176.577 174.700 -0.028 0.000 1.042 138 T CA 0.604 62.693 62.100 -0.018 0.000 1.140 138 T CB -0.134 68.789 68.868 0.092 0.000 0.870 138 T HN 0.170 nan 8.240 nan 0.000 0.445 139 Q N 0.705 120.451 119.800 -0.090 0.000 2.083 139 Q HA 0.175 4.515 4.340 -0.000 0.000 0.198 139 Q C 2.357 178.334 176.000 -0.038 0.000 0.969 139 Q CA 0.922 56.674 55.803 -0.084 0.000 0.838 139 Q CB -0.233 28.404 28.738 -0.168 0.000 0.900 139 Q HN 0.494 nan 8.270 nan 0.000 0.436 140 I N -0.586 119.956 120.570 -0.047 0.000 3.265 140 I HA -0.042 4.128 4.170 -0.000 0.000 0.282 140 I C 1.301 177.164 176.117 -0.423 0.000 1.207 140 I CA 0.853 62.020 61.300 -0.221 0.000 1.449 140 I CB -0.596 37.213 38.000 -0.319 0.000 1.121 140 I HN 0.250 nan 8.210 nan 0.000 0.442 141 H N 0.437 119.458 119.070 -0.081 0.000 2.672 141 H HA 0.344 4.900 4.556 -0.000 0.000 0.277 141 H C 1.420 176.685 175.328 -0.106 0.000 1.074 141 H CA 0.706 56.691 56.048 -0.104 0.000 1.173 141 H CB 0.853 30.531 29.762 -0.139 0.000 1.558 141 H HN 0.361 nan 8.280 nan 0.000 0.539 142 G N 1.705 110.501 108.800 -0.008 0.000 2.155 142 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 142 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 142 G C 0.315 175.187 174.900 -0.048 0.000 0.983 142 G CA 0.111 45.201 45.100 -0.017 0.000 0.676 142 G HN 0.396 nan 8.290 nan 0.000 0.528 143 L N -0.219 120.928 121.223 -0.126 0.000 2.499 143 L HA 0.249 4.589 4.340 -0.000 0.000 0.273 143 L C 1.684 178.401 176.870 -0.255 0.000 1.195 143 L CA 0.830 55.476 54.840 -0.323 0.000 0.882 143 L CB -0.136 41.593 42.059 -0.550 0.000 1.133 143 L HN 0.600 nan 8.230 nan 0.000 0.483 144 Y N 1.757 122.091 120.300 0.057 0.000 4.894 144 Y HA -0.328 4.222 4.550 -0.000 0.000 0.270 144 Y C 1.759 177.702 175.900 0.073 0.000 0.930 144 Y CA 1.211 59.359 58.100 0.079 0.000 1.814 144 Y CB -1.468 37.061 38.460 0.116 0.000 1.235 144 Y HN 0.629 nan 8.280 nan 0.000 0.480 145 R N 0.824 121.423 120.500 0.166 0.000 2.200 145 R HA 0.211 4.550 4.340 -0.000 0.000 0.208 145 R C 0.601 176.959 176.300 0.097 0.000 1.033 145 R CA 1.030 57.203 56.100 0.121 0.000 1.000 145 R CB 0.245 30.594 30.300 0.082 0.000 0.906 145 R HN 0.390 nan 8.270 nan 0.000 0.462 146 S N -1.276 114.480 115.700 0.093 0.000 2.595 146 S HA 0.168 4.638 4.470 -0.000 0.000 0.281 146 S C 0.672 175.328 174.600 0.094 0.000 1.117 146 S CA -0.754 57.495 58.200 0.082 0.000 0.873 146 S CB 1.870 65.111 63.200 0.068 0.000 1.108 146 S HN 0.078 nan 8.310 nan 0.000 0.477 147 S N 0.173 115.923 115.700 0.083 0.000 2.469 147 S HA -0.158 4.312 4.470 -0.000 0.000 0.238 147 S C 1.073 175.731 174.600 0.096 0.000 0.998 147 S CA 1.219 59.470 58.200 0.084 0.000 0.957 147 S CB -0.761 62.478 63.200 0.065 0.000 0.764 147 S HN 0.886 nan 8.310 nan 0.000 0.514 148 D N 0.887 121.353 120.400 0.110 0.000 2.339 148 D HA 0.023 4.663 4.640 -0.000 0.000 0.217 148 D C 0.123 176.550 176.300 0.212 0.000 1.050 148 D CA 0.078 54.177 54.000 0.165 0.000 0.856 148 D CB -0.062 40.845 40.800 0.179 0.000 0.922 148 D HN 0.384 nan 8.370 nan 0.000 0.518 149 K N 0.656 121.120 120.400 0.106 0.000 2.753 149 K HA 0.228 4.548 4.320 -0.000 0.000 0.185 149 K C -0.179 176.440 176.600 0.032 0.000 1.071 149 K CA -0.164 56.127 56.287 0.007 0.000 0.999 149 K CB 1.212 33.673 32.500 -0.065 0.000 1.244 149 K HN 0.024 nan 8.250 nan 0.000 0.594 150 T N -2.908 111.696 114.554 0.084 0.000 3.144 150 T HA 0.287 4.637 4.350 -0.000 0.000 0.290 150 T C 0.608 175.401 174.700 0.156 0.000 0.966 150 T CA -0.388 61.813 62.100 0.169 0.000 0.907 150 T CB 0.921 69.893 68.868 0.173 0.000 1.152 150 T HN 0.385 nan 8.240 nan 0.000 0.532 151 G N -1.185 107.664 108.800 0.082 0.000 2.687 151 G HA2 0.765 4.725 3.960 -0.000 0.000 0.291 151 G HA3 0.765 4.725 3.960 -0.000 0.000 0.291 151 G C -0.262 174.659 174.900 0.035 0.000 1.420 151 G CA -0.239 44.910 45.100 0.082 0.000 0.796 151 G HN 1.028 nan 8.290 nan 0.000 0.485 152 G N -1.570 107.270 108.800 0.067 0.000 2.250 152 G HA2 0.615 4.575 3.960 -0.000 0.000 0.252 152 G HA3 0.615 4.575 3.960 -0.000 0.000 0.252 152 G C -0.988 173.997 174.900 0.140 0.000 1.325 152 G CA 0.560 45.701 45.100 0.067 0.000 1.091 152 G HN 2.421 nan 8.290 nan 0.000 0.476 153 Y N -2.297 117.983 120.300 -0.034 0.000 2.779 153 Y HA 0.737 5.287 4.550 -0.000 0.000 0.340 153 Y C -1.234 174.683 175.900 0.028 0.000 1.252 153 Y CA -1.732 56.327 58.100 -0.068 0.000 1.072 153 Y CB 0.487 38.889 38.460 -0.098 0.000 1.343 153 Y HN 1.449 nan 8.280 nan 0.000 0.450 154 W N 1.463 122.794 121.300 0.051 0.000 2.864 154 W HA 0.834 5.494 4.660 -0.000 0.000 0.343 154 W C -1.948 174.727 176.519 0.261 0.000 1.109 154 W CA -1.250 56.078 57.345 -0.029 0.000 1.192 154 W CB 2.252 31.685 29.460 -0.046 0.000 1.426 154 W HN 0.863 nan 8.180 nan 0.000 0.529 155 K N 2.712 123.520 120.400 0.680 0.000 2.535 155 K HA 0.519 4.839 4.320 -0.000 0.000 0.250 155 K C -1.788 175.100 176.600 0.479 0.000 0.948 155 K CA -0.636 55.988 56.287 0.561 0.000 0.796 155 K CB 2.298 35.056 32.500 0.430 0.000 1.216 155 K HN 0.655 nan 8.250 nan 0.000 0.432 156 I N 3.053 123.926 120.570 0.506 0.000 2.377 156 I HA 0.270 4.440 4.170 -0.000 0.000 0.293 156 I C -0.488 175.794 176.117 0.274 0.000 0.987 156 I CA -0.667 60.836 61.300 0.338 0.000 1.185 156 I CB 2.207 40.413 38.000 0.343 0.000 1.341 156 I HN 0.541 nan 8.210 nan 0.000 0.455 157 T N 6.631 121.291 114.554 0.177 0.000 2.792 157 T HA 0.501 4.851 4.350 -0.000 0.000 0.280 157 T C 0.019 174.786 174.700 0.113 0.000 0.990 157 T CA -0.717 61.459 62.100 0.126 0.000 0.960 157 T CB 1.240 70.159 68.868 0.085 0.000 0.939 157 T HN 0.266 nan 8.240 nan 0.000 0.439 158 M N 2.523 122.191 119.600 0.113 0.000 2.283 158 M HA 0.353 4.833 4.480 -0.000 0.000 0.314 158 M C 1.424 177.760 176.300 0.060 0.000 1.153 158 M CA -0.881 54.478 55.300 0.097 0.000 1.084 158 M CB 0.268 32.943 32.600 0.125 0.000 1.468 158 M HN 0.389 nan 8.290 nan 0.000 0.474 159 N N 1.672 120.401 118.700 0.049 0.000 2.348 159 N HA -0.162 4.577 4.740 -0.000 0.000 0.185 159 N C 0.691 176.218 175.510 0.029 0.000 1.019 159 N CA 1.237 54.308 53.050 0.035 0.000 0.880 159 N CB -0.176 38.329 38.487 0.030 0.000 0.965 159 N HN 0.596 nan 8.380 nan 0.000 0.437 160 D N -2.002 118.417 120.400 0.031 0.000 2.349 160 D HA 0.148 4.788 4.640 -0.000 0.000 0.214 160 D C 1.226 177.533 176.300 0.012 0.000 1.063 160 D CA 0.611 54.623 54.000 0.020 0.000 0.847 160 D CB 0.006 40.819 40.800 0.021 0.000 0.933 160 D HN 0.202 nan 8.370 nan 0.000 0.513 161 G N 0.005 108.814 108.800 0.015 0.000 2.232 161 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.226 161 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.226 161 G C 0.364 175.254 174.900 -0.017 0.000 0.996 161 G CA 0.096 45.196 45.100 0.001 0.000 0.626 161 G HN 0.380 nan 8.290 nan 0.000 0.509 162 S N 1.514 117.202 115.700 -0.020 0.000 2.560 162 S HA 0.531 5.001 4.470 -0.000 0.000 0.284 162 S C 0.603 175.148 174.600 -0.091 0.000 1.327 162 S CA 0.847 58.996 58.200 -0.085 0.000 1.055 162 S CB 1.234 64.396 63.200 -0.064 0.000 0.868 162 S HN 1.377 nan 8.310 nan 0.000 0.506 163 T N 0.497 114.917 114.554 -0.223 0.000 2.916 163 T HA 0.732 5.082 4.350 -0.000 0.000 0.292 163 T C -1.405 173.068 174.700 -0.377 0.000 1.055 163 T CA -0.718 61.301 62.100 -0.134 0.000 1.009 163 T CB 0.838 69.677 68.868 -0.047 0.000 1.118 163 T HN 0.434 nan 8.240 nan 0.000 0.497 164 Y N -0.204 120.176 120.300 0.134 0.000 2.492 164 Y HA 0.706 5.256 4.550 -0.000 0.000 0.346 164 Y C 0.055 176.041 175.900 0.144 0.000 0.997 164 Y CA -0.858 57.341 58.100 0.165 0.000 1.025 164 Y CB 2.693 41.339 38.460 0.310 0.000 1.263 164 Y HN 0.894 nan 8.280 nan 0.000 0.454 165 Q N 1.141 120.932 119.800 -0.015 0.000 2.462 165 Q HA 0.761 5.101 4.340 -0.000 0.000 0.285 165 Q C -1.733 173.856 176.000 -0.685 0.000 1.035 165 Q CA -0.704 54.917 55.803 -0.303 0.000 0.799 165 Q CB 2.584 31.230 28.738 -0.153 0.000 1.452 165 Q HN 0.660 nan 8.270 nan 0.000 0.404 166 S N 1.002 116.120 115.700 -0.970 0.000 2.536 166 S HA 0.292 4.762 4.470 -0.000 0.000 0.271 166 S C -2.006 172.347 174.600 -0.413 0.000 1.134 166 S CA -0.646 57.083 58.200 -0.785 0.000 0.897 166 S CB 1.590 64.099 63.200 -1.152 0.000 1.094 166 S HN 0.680 nan 8.310 nan 0.000 0.473 167 D N 3.176 123.459 120.400 -0.194 0.000 2.295 167 D HA 0.270 4.909 4.640 -0.000 0.000 0.248 167 D C 1.256 177.567 176.300 0.018 0.000 1.154 167 D CA -0.307 53.661 54.000 -0.053 0.000 0.857 167 D CB 0.774 41.550 40.800 -0.040 0.000 1.117 167 D HN 0.554 nan 8.370 nan 0.000 0.468 168 L N 2.628 123.887 121.223 0.060 0.000 2.362 168 L HA -0.118 4.222 4.340 -0.000 0.000 0.219 168 L C 2.034 179.044 176.870 0.233 0.000 1.134 168 L CA 0.821 55.740 54.840 0.133 0.000 0.807 168 L CB -0.369 41.726 42.059 0.061 0.000 0.927 168 L HN 0.394 nan 8.230 nan 0.000 0.447 169 S N -1.552 114.244 115.700 0.160 0.000 2.603 169 S HA 0.090 4.560 4.470 -0.000 0.000 0.220 169 S C 0.532 175.200 174.600 0.113 0.000 0.967 169 S CA -0.096 58.201 58.200 0.161 0.000 0.920 169 S CB -0.014 63.251 63.200 0.109 0.000 0.773 169 S HN 0.311 nan 8.310 nan 0.000 0.529 170 K N 0.638 121.104 120.400 0.111 0.000 2.443 170 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 170 K C -0.903 175.783 176.600 0.143 0.000 0.972 170 K CA -0.902 55.433 56.287 0.080 0.000 0.833 170 K CB 1.714 34.236 32.500 0.035 0.000 1.317 170 K HN 0.007 nan 8.250 nan 0.000 0.441 171 K N 1.130 121.605 120.400 0.125 0.000 2.276 171 K HA 0.124 4.444 4.320 -0.000 0.000 0.259 171 K C -0.606 176.127 176.600 0.221 0.000 1.001 171 K CA -0.348 56.068 56.287 0.214 0.000 0.927 171 K CB 0.323 32.834 32.500 0.017 0.000 0.969 171 K HN 0.436 nan 8.250 nan 0.000 0.490 172 F N 2.564 122.620 119.950 0.176 0.000 2.629 172 F HA -0.047 4.480 4.527 -0.000 0.000 0.377 172 F C 0.190 175.942 175.800 -0.080 0.000 1.101 172 F CA 0.499 58.514 58.000 0.024 0.000 1.301 172 F CB 0.448 39.418 39.000 -0.049 0.000 1.062 172 F HN 0.549 nan 8.300 nan 0.000 0.583 173 E N 6.512 126.181 120.200 -0.885 0.000 1.814 173 E HA -0.043 4.307 4.350 -0.000 0.000 0.264 173 E C 0.126 176.424 176.600 -0.503 0.000 1.179 173 E CA 0.007 56.091 56.400 -0.527 0.000 0.972 173 E CB 0.041 29.517 29.700 -0.374 0.000 1.077 173 E HN 0.759 nan 8.360 nan 0.000 0.417 174 Y N 1.767 122.043 120.300 -0.039 0.000 2.224 174 Y HA -0.240 4.310 4.550 -0.000 0.000 0.289 174 Y C 2.328 178.324 175.900 0.161 0.000 1.146 174 Y CA 1.324 59.555 58.100 0.218 0.000 1.182 174 Y CB -0.082 38.533 38.460 0.259 0.000 0.983 174 Y HN 0.506 nan 8.280 nan 0.000 0.524 175 N N -0.422 118.417 118.700 0.232 0.000 2.520 175 N HA -0.110 4.630 4.740 -0.000 0.000 0.185 175 N C 0.932 176.552 175.510 0.183 0.000 1.068 175 N CA 1.669 54.822 53.050 0.173 0.000 0.911 175 N CB -0.689 37.862 38.487 0.107 0.000 0.961 175 N HN 0.463 nan 8.380 nan 0.000 0.446 176 T N -3.771 110.886 114.554 0.172 0.000 3.170 176 T HA 0.139 4.489 4.350 -0.000 0.000 0.288 176 T C 0.167 175.040 174.700 0.289 0.000 0.992 176 T CA -0.632 61.623 62.100 0.259 0.000 0.909 176 T CB 0.205 69.150 68.868 0.128 0.000 1.133 176 T HN 0.138 nan 8.240 nan 0.000 0.530 177 E N 2.395 122.781 120.200 0.310 0.000 2.529 177 E HA 0.068 4.418 4.350 -0.000 0.000 0.259 177 E C -0.205 176.648 176.600 0.422 0.000 0.966 177 E CA -0.019 56.617 56.400 0.393 0.000 0.937 177 E CB 0.474 30.533 29.700 0.598 0.000 0.923 177 E HN 0.151 nan 8.360 nan 0.000 0.468 178 K N 4.352 124.929 120.400 0.296 0.000 2.090 178 K HA 0.374 4.694 4.320 -0.000 0.000 0.250 178 K C -2.353 174.298 176.600 0.085 0.000 1.004 178 K CA -2.296 54.131 56.287 0.234 0.000 0.919 178 K CB 0.111 32.746 32.500 0.225 0.000 1.045 178 K HN 0.387 nan 8.250 nan 0.000 0.471 179 P HA 0.101 nan 4.420 nan 0.000 0.268 179 P C -2.341 174.816 177.300 -0.238 0.000 1.208 179 P CA -0.773 62.248 63.100 -0.132 0.000 0.777 179 P CB -0.293 31.424 31.700 0.029 0.000 0.875 180 P HA 0.058 nan 4.420 nan 0.000 0.268 180 P C -0.396 176.807 177.300 -0.162 0.000 1.208 180 P CA 0.455 63.405 63.100 -0.249 0.000 0.777 180 P CB 0.175 31.778 31.700 -0.162 0.000 0.875 181 I N -1.502 118.958 120.570 -0.185 0.000 2.797 181 I HA 0.529 4.699 4.170 -0.000 0.000 0.307 181 I C -0.422 175.630 176.117 -0.108 0.000 1.033 181 I CA -1.177 60.039 61.300 -0.139 0.000 1.071 181 I CB 1.904 39.780 38.000 -0.206 0.000 1.255 181 I HN 0.005 nan 8.210 nan 0.000 0.445 182 N N 4.088 122.751 118.700 -0.062 0.000 2.402 182 N HA 0.226 4.966 4.740 -0.000 0.000 0.252 182 N C 1.148 176.621 175.510 -0.061 0.000 1.118 182 N CA -0.190 52.831 53.050 -0.047 0.000 0.945 182 N CB 1.369 39.846 38.487 -0.016 0.000 1.147 182 N HN 0.805 nan 8.380 nan 0.000 0.495 183 I N -0.569 119.946 120.570 -0.091 0.000 2.700 183 I HA -0.163 4.007 4.170 -0.000 0.000 0.261 183 I C 1.113 177.202 176.117 -0.047 0.000 1.219 183 I CA 1.249 62.486 61.300 -0.105 0.000 1.463 183 I CB -0.080 37.814 38.000 -0.178 0.000 1.092 183 I HN 0.240 nan 8.210 nan 0.000 0.452 184 D N 1.133 121.519 120.400 -0.024 0.000 2.363 184 D HA -0.146 4.494 4.640 -0.000 0.000 0.226 184 D C 1.152 177.456 176.300 0.006 0.000 1.020 184 D CA 0.509 54.508 54.000 -0.002 0.000 0.892 184 D CB -0.172 40.630 40.800 0.003 0.000 0.900 184 D HN 0.630 nan 8.370 nan 0.000 0.531 185 E N 0.005 120.206 120.200 0.003 0.000 2.501 185 E HA 0.241 4.591 4.350 -0.000 0.000 0.201 185 E C 0.271 176.888 176.600 0.028 0.000 1.016 185 E CA -0.282 56.128 56.400 0.017 0.000 0.920 185 E CB 0.873 30.586 29.700 0.021 0.000 1.023 185 E HN 0.313 nan 8.360 nan 0.000 0.474 186 I N 1.769 122.351 120.570 0.019 0.000 2.416 186 I HA 0.017 4.187 4.170 -0.000 0.000 0.288 186 I C 1.449 177.590 176.117 0.040 0.000 1.051 186 I CA 0.112 61.431 61.300 0.032 0.000 1.375 186 I CB 1.054 39.061 38.000 0.010 0.000 1.407 186 I HN -0.018 nan 8.210 nan 0.000 0.516 187 K N 3.611 124.041 120.400 0.050 0.000 2.078 187 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 187 K C 0.548 177.176 176.600 0.046 0.000 1.043 187 K CA 1.156 57.470 56.287 0.045 0.000 0.960 187 K CB 0.408 32.934 32.500 0.044 0.000 0.761 187 K HN 0.849 nan 8.250 nan 0.000 0.448 188 T N -1.889 112.699 114.554 0.055 0.000 2.868 188 T HA 0.568 4.917 4.350 -0.000 0.000 0.306 188 T C -0.620 174.117 174.700 0.062 0.000 1.224 188 T CA -0.947 61.183 62.100 0.051 0.000 1.012 188 T CB 1.756 70.651 68.868 0.046 0.000 1.221 188 T HN -0.009 nan 8.240 nan 0.000 0.499 189 I N 1.224 121.816 120.570 0.038 0.000 2.478 189 I HA 0.475 4.645 4.170 -0.000 0.000 0.287 189 I C -0.617 175.499 176.117 -0.002 0.000 1.042 189 I CA -0.783 60.536 61.300 0.031 0.000 1.067 189 I CB 2.209 40.190 38.000 -0.031 0.000 1.233 189 I HN 0.714 nan 8.210 nan 0.000 0.431 190 E N 4.597 124.828 120.200 0.051 0.000 2.238 190 E HA 0.824 5.173 4.350 -0.000 0.000 0.267 190 E C -0.986 175.564 176.600 -0.083 0.000 0.887 190 E CA -0.873 55.519 56.400 -0.013 0.000 0.769 190 E CB 2.859 32.599 29.700 0.066 0.000 1.187 190 E HN 0.681 nan 8.360 nan 0.000 0.416 191 A N 2.707 125.386 122.820 -0.235 0.000 2.422 191 A HA 0.552 4.872 4.320 -0.000 0.000 0.302 191 A C -1.073 176.239 177.584 -0.453 0.000 1.041 191 A CA -0.676 51.150 52.037 -0.352 0.000 0.708 191 A CB 1.334 20.179 19.000 -0.259 0.000 1.257 191 A HN 0.598 nan 8.150 nan 0.000 0.414 192 E N 1.536 121.362 120.200 -0.623 0.000 2.272 192 E HA 0.540 4.890 4.350 -0.000 0.000 0.269 192 E C -1.369 175.059 176.600 -0.287 0.000 0.877 192 E CA -0.452 55.701 56.400 -0.411 0.000 0.755 192 E CB 2.415 31.904 29.700 -0.353 0.000 1.192 192 E HN 0.616 nan 8.360 nan 0.000 0.422 193 I N 2.338 122.772 120.570 -0.227 0.000 2.441 193 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 193 I C -0.201 175.822 176.117 -0.155 0.000 0.994 193 I CA -0.455 60.719 61.300 -0.209 0.000 1.144 193 I CB 1.559 39.385 38.000 -0.290 0.000 1.314 193 I HN 0.472 nan 8.210 nan 0.000 0.445 194 N N 0.000 118.679 118.700 -0.035 0.000 1.763 194 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 194 N CA 0.000 53.148 53.050 0.164 0.000 0.885 194 N CB 0.000 38.569 38.487 0.137 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667