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 3lfx_1_F DATA FIRST_RESID 1 DATA SEQUENCE MESVYLFSSG TLKRXXXTIC LETESGRKYI PVENVMDIKV FGEVDLNKRF DATA SEQUENCE LEFLSQKRIP IHFFNREGYY VGTFYPREYL NSGFLILKQA EHYINQEKRM DATA SEQUENCE LIAREIVSRS FQNMVDFLKK RKVRADSLTR YKKKAEEASN VSELMGIEGN DATA SEQUENCE AREEYYSMID SLVSDERFRI EKRTRRPPKN FANTLISFGN SLLYTTVLSL DATA SEQUENCE IYQTHLDPRI GYLHETNFRR FSLNLDIAEL FKPAVVDRLF LNLVNTRQIN DATA SEQUENCE EKHFDEIXXX LMLNDEGKSL FVKNYEQALR ETVFXXXXXR YVSMRSLIKM DATA SEQUENCE ELHKLEKHLI GEQVF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.352 176.300 0.087 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 E N 0.904 121.154 120.200 0.082 0.000 2.277 2 E HA 0.518 4.868 4.350 -0.001 0.000 0.274 2 E C -0.897 175.768 176.600 0.109 0.000 1.022 2 E CA -0.263 56.194 56.400 0.095 0.000 0.853 2 E CB 1.526 31.276 29.700 0.084 0.000 1.086 2 E HN 0.413 nan 8.360 nan 0.000 0.397 3 S N 1.224 117.008 115.700 0.141 0.000 2.489 3 S HA 0.372 4.841 4.470 -0.001 0.000 0.291 3 S C -0.478 174.216 174.600 0.157 0.000 1.151 3 S CA -0.885 57.395 58.200 0.132 0.000 1.082 3 S CB 1.255 64.555 63.200 0.167 0.000 1.019 3 S HN 0.217 nan 8.310 nan 0.000 0.492 4 V N 3.423 123.377 119.914 0.067 0.000 2.439 4 V HA 0.313 4.432 4.120 -0.001 0.000 0.282 4 V C -1.118 174.962 176.094 -0.024 0.000 1.039 4 V CA -0.497 61.850 62.300 0.079 0.000 0.913 4 V CB 0.472 32.326 31.823 0.051 0.000 0.983 4 V HN 0.840 nan 8.190 nan 0.000 0.460 5 Y N 4.855 125.106 120.300 -0.083 0.000 2.402 5 Y HA 0.508 5.057 4.550 -0.001 0.000 0.332 5 Y C 0.074 175.701 175.900 -0.454 0.000 0.960 5 Y CA -0.464 57.470 58.100 -0.277 0.000 1.228 5 Y CB 1.348 39.606 38.460 -0.338 0.000 1.120 5 Y HN 0.429 nan 8.280 nan 0.000 0.491 6 L N 5.150 126.214 121.223 -0.266 0.000 2.259 6 L HA 0.250 4.589 4.340 -0.001 0.000 0.288 6 L C -0.134 176.624 176.870 -0.186 0.000 1.051 6 L CA -0.128 54.614 54.840 -0.163 0.000 0.824 6 L CB 0.509 42.541 42.059 -0.045 0.000 1.206 6 L HN 0.711 nan 8.230 nan 0.000 0.429 7 F N -0.445 119.611 119.950 0.176 0.000 2.714 7 F HA 0.096 4.623 4.527 -0.001 0.000 0.294 7 F C 1.414 177.280 175.800 0.110 0.000 1.120 7 F CA -0.085 58.001 58.000 0.144 0.000 1.398 7 F CB 0.236 39.264 39.000 0.046 0.000 1.120 7 F HN 0.310 nan 8.300 nan 0.000 0.589 8 S N -0.272 115.554 115.700 0.211 0.000 2.586 8 S HA 0.383 4.852 4.470 -0.001 0.000 0.274 8 S C 0.369 175.022 174.600 0.089 0.000 1.281 8 S CA -0.702 57.578 58.200 0.133 0.000 1.035 8 S CB 1.399 64.655 63.200 0.092 0.000 0.962 8 S HN -0.019 nan 8.310 nan 0.000 0.512 9 S N 0.780 116.520 115.700 0.067 0.000 2.645 9 S HA 0.841 5.311 4.470 -0.001 0.000 0.266 9 S C 0.779 175.382 174.600 0.004 0.000 1.258 9 S CA 0.191 58.414 58.200 0.038 0.000 0.990 9 S CB 1.009 64.230 63.200 0.036 0.000 0.967 9 S HN 1.120 nan 8.310 nan 0.000 0.556 10 G N 0.271 109.061 108.800 -0.018 0.000 2.334 10 G HA2 0.228 4.188 3.960 -0.001 0.000 0.249 10 G HA3 0.228 4.188 3.960 -0.001 0.000 0.249 10 G C -1.351 173.504 174.900 -0.075 0.000 1.327 10 G CA -0.687 44.386 45.100 -0.044 0.000 0.979 10 G HN 0.716 nan 8.290 nan 0.000 0.471 11 T N 0.815 115.310 114.554 -0.100 0.000 2.841 11 T HA 0.661 5.010 4.350 -0.001 0.000 0.283 11 T C -0.267 174.313 174.700 -0.199 0.000 1.000 11 T CA -0.295 61.721 62.100 -0.139 0.000 0.977 11 T CB 1.441 70.242 68.868 -0.111 0.000 0.979 11 T HN 0.528 nan 8.240 nan 0.000 0.446 12 L N 2.902 123.926 121.223 -0.332 0.000 2.272 12 L HA 0.741 5.080 4.340 -0.001 0.000 0.289 12 L C 0.368 176.941 176.870 -0.495 0.000 1.032 12 L CA -0.543 53.969 54.840 -0.547 0.000 0.810 12 L CB 0.702 42.116 42.059 -1.074 0.000 1.205 12 L HN 0.732 nan 8.230 nan 0.000 0.422 13 K N 2.032 122.329 120.400 -0.172 0.000 2.435 13 K HA 1.043 5.362 4.320 -0.001 0.000 0.251 13 K C -0.443 176.233 176.600 0.126 0.000 0.954 13 K CA 0.040 56.333 56.287 0.011 0.000 0.820 13 K CB 2.156 34.634 32.500 -0.036 0.000 1.292 13 K HN 0.765 nan 8.250 nan 0.000 0.436 19 I N 1.881 122.563 120.570 0.187 0.000 2.404 19 I HA 0.832 5.002 4.170 -0.001 0.000 0.293 19 I C -0.163 176.098 176.117 0.240 0.000 0.992 19 I CA -0.852 60.588 61.300 0.232 0.000 1.149 19 I CB 1.170 39.416 38.000 0.409 0.000 1.315 19 I HN 0.911 nan 8.210 nan 0.000 0.446 20 C N 4.719 124.104 119.300 0.142 0.000 2.889 20 C HA 0.818 5.278 4.460 -0.001 0.000 0.307 20 C C -0.622 174.321 174.990 -0.079 0.000 1.251 20 C CA -0.959 58.043 59.018 -0.027 0.000 1.593 20 C CB 1.260 28.824 27.740 -0.294 0.000 2.104 20 C HN 0.922 nan 8.230 nan 0.000 0.476 21 L N 1.862 123.011 121.223 -0.124 0.000 2.294 21 L HA 0.456 4.795 4.340 -0.001 0.000 0.283 21 L C 0.104 176.892 176.870 -0.137 0.000 1.015 21 L CA 0.254 55.025 54.840 -0.115 0.000 0.831 21 L CB 0.812 42.831 42.059 -0.067 0.000 1.217 21 L HN 0.775 nan 8.230 nan 0.000 0.420 22 E N 4.305 124.429 120.200 -0.127 0.000 1.865 22 E HA 0.122 4.471 4.350 -0.001 0.000 0.269 22 E C 0.265 176.819 176.600 -0.077 0.000 1.177 22 E CA -0.069 56.265 56.400 -0.111 0.000 0.932 22 E CB 0.310 29.952 29.700 -0.097 0.000 1.066 22 E HN 0.761 nan 8.360 nan 0.000 0.405 23 T N -0.648 113.867 114.554 -0.065 0.000 2.753 23 T HA 0.181 4.531 4.350 -0.001 0.000 0.309 23 T C 1.452 176.133 174.700 -0.032 0.000 1.043 23 T CA 0.323 62.400 62.100 -0.037 0.000 0.964 23 T CB 0.877 69.733 68.868 -0.021 0.000 1.206 23 T HN 0.384 nan 8.240 nan 0.000 0.528 24 E N 0.131 120.321 120.200 -0.018 0.000 2.072 24 E HA 0.007 4.356 4.350 -0.001 0.000 0.190 24 E C 2.087 178.679 176.600 -0.014 0.000 0.982 24 E CA 1.440 57.831 56.400 -0.014 0.000 0.803 24 E CB -1.003 28.693 29.700 -0.006 0.000 0.755 24 E HN 0.904 nan 8.360 nan 0.000 0.453 25 S N -0.301 115.392 115.700 -0.012 0.000 2.667 25 S HA 0.501 4.971 4.470 -0.001 0.000 0.251 25 S C 0.979 175.569 174.600 -0.017 0.000 1.075 25 S CA 0.302 58.496 58.200 -0.010 0.000 1.130 25 S CB -0.780 62.418 63.200 -0.003 0.000 0.795 25 S HN 1.634 nan 8.310 nan 0.000 0.462 26 G N 1.495 110.277 108.800 -0.030 0.000 2.692 26 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.686 26 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.686 26 G C -0.586 174.267 174.900 -0.078 0.000 1.243 26 G CA -1.229 43.845 45.100 -0.044 0.000 0.782 26 G HN 0.574 nan 8.290 nan 0.000 0.625 27 R N 0.222 120.645 120.500 -0.128 0.000 2.619 27 R HA 0.141 4.481 4.340 -0.001 0.000 0.268 27 R C 0.603 176.756 176.300 -0.247 0.000 0.990 27 R CA 0.796 56.743 56.100 -0.254 0.000 1.092 27 R CB 0.407 30.447 30.300 -0.432 0.000 0.935 27 R HN 0.612 nan 8.270 nan 0.000 0.415 28 K N 2.744 122.982 120.400 -0.270 0.000 2.323 28 K HA 0.221 4.540 4.320 -0.001 0.000 0.259 28 K C -1.512 174.947 176.600 -0.235 0.000 0.947 28 K CA -0.557 55.631 56.287 -0.165 0.000 0.819 28 K CB 0.863 33.329 32.500 -0.057 0.000 1.109 28 K HN 0.326 nan 8.250 nan 0.000 0.429 29 Y N 3.678 123.999 120.300 0.035 0.000 2.330 29 Y HA 0.431 4.981 4.550 -0.001 0.000 0.336 29 Y C -0.283 175.649 175.900 0.053 0.000 1.036 29 Y CA -0.982 57.143 58.100 0.041 0.000 1.125 29 Y CB 1.365 39.846 38.460 0.034 0.000 1.194 29 Y HN 0.482 nan 8.280 nan 0.000 0.469 30 I N 6.601 127.321 120.570 0.249 0.000 2.500 30 I HA 0.546 4.715 4.170 -0.001 0.000 0.286 30 I C -2.883 173.337 176.117 0.171 0.000 1.063 30 I CA -3.418 57.986 61.300 0.174 0.000 1.062 30 I CB 1.600 39.681 38.000 0.135 0.000 1.223 30 I HN 0.291 nan 8.210 nan 0.000 0.435 31 P HA 0.110 nan 4.420 nan 0.000 0.268 31 P C 0.635 178.000 177.300 0.108 0.000 1.208 31 P CA -0.110 63.056 63.100 0.112 0.000 0.777 31 P CB 0.595 32.342 31.700 0.078 0.000 0.875 32 V N -0.908 119.067 119.914 0.102 0.000 3.643 32 V HA -0.003 4.116 4.120 -0.001 0.000 0.280 32 V C 1.630 177.744 176.094 0.033 0.000 1.351 32 V CA 0.596 62.936 62.300 0.067 0.000 1.073 32 V CB -0.471 31.383 31.823 0.051 0.000 0.863 32 V HN 0.219 nan 8.190 nan 0.000 0.436 33 E N 1.354 121.577 120.200 0.039 0.000 2.171 33 E HA -0.215 4.134 4.350 -0.001 0.000 0.197 33 E C 1.628 178.241 176.600 0.022 0.000 0.997 33 E CA 1.932 58.346 56.400 0.024 0.000 0.810 33 E CB -0.527 29.189 29.700 0.027 0.000 0.738 33 E HN 0.896 nan 8.360 nan 0.000 0.467 34 N N -0.934 117.785 118.700 0.032 0.000 2.291 34 N HA 0.111 4.850 4.740 -0.001 0.000 0.244 34 N C -1.241 174.295 175.510 0.043 0.000 1.216 34 N CA -0.043 53.029 53.050 0.035 0.000 0.879 34 N CB 1.247 39.758 38.487 0.039 0.000 1.167 34 N HN -0.017 nan 8.380 nan 0.000 0.515 35 V N 2.882 122.819 119.914 0.037 0.000 2.383 35 V HA 0.144 4.264 4.120 -0.001 0.000 0.275 35 V C 1.349 177.462 176.094 0.032 0.000 1.036 35 V CA -0.251 62.074 62.300 0.042 0.000 0.889 35 V CB 1.178 33.025 31.823 0.040 0.000 0.985 35 V HN 0.367 nan 8.190 nan 0.000 0.459 36 M N 2.174 121.806 119.600 0.053 0.000 2.501 36 M HA 0.319 4.798 4.480 -0.001 0.000 0.261 36 M C -0.167 176.158 176.300 0.042 0.000 1.129 36 M CA 0.607 55.942 55.300 0.059 0.000 1.126 36 M CB 0.283 32.939 32.600 0.093 0.000 1.359 36 M HN 0.625 nan 8.290 nan 0.000 0.471 37 D N 0.485 120.903 120.400 0.031 0.000 2.653 37 D HA 0.472 5.112 4.640 -0.001 0.000 0.258 37 D C -1.431 174.838 176.300 -0.051 0.000 1.252 37 D CA -0.561 53.417 54.000 -0.037 0.000 0.777 37 D CB 1.182 41.991 40.800 0.015 0.000 1.339 37 D HN 0.252 nan 8.370 nan 0.000 0.422 38 I N -0.171 120.318 120.570 -0.136 0.000 2.406 38 I HA 0.334 4.503 4.170 -0.001 0.000 0.290 38 I C -0.337 175.656 176.117 -0.208 0.000 0.999 38 I CA -0.764 60.454 61.300 -0.137 0.000 1.124 38 I CB 1.670 39.613 38.000 -0.095 0.000 1.289 38 I HN 0.049 nan 8.210 nan 0.000 0.441 39 K N 5.344 125.608 120.400 -0.227 0.000 2.339 39 K HA 0.548 4.868 4.320 -0.001 0.000 0.264 39 K C -1.120 175.325 176.600 -0.258 0.000 0.986 39 K CA -0.539 55.610 56.287 -0.229 0.000 0.866 39 K CB 2.128 34.379 32.500 -0.416 0.000 1.103 39 K HN 0.265 nan 8.250 nan 0.000 0.441 40 V N 5.227 124.978 119.914 -0.272 0.000 2.350 40 V HA 0.224 4.344 4.120 -0.001 0.000 0.276 40 V C -0.044 175.974 176.094 -0.128 0.000 1.028 40 V CA -0.189 62.021 62.300 -0.151 0.000 0.860 40 V CB 0.532 32.289 31.823 -0.109 0.000 0.990 40 V HN 0.749 nan 8.190 nan 0.000 0.453 41 F N 2.451 122.436 119.950 0.058 0.000 2.653 41 F HA 0.367 4.894 4.527 -0.001 0.000 0.288 41 F C 1.851 177.750 175.800 0.165 0.000 1.121 41 F CA 0.404 58.501 58.000 0.162 0.000 1.384 41 F CB 0.016 39.124 39.000 0.180 0.000 1.115 41 F HN 0.604 nan 8.300 nan 0.000 0.599 42 G N 0.183 109.155 108.800 0.287 0.000 2.621 42 G HA2 0.235 4.195 3.960 -0.001 0.000 0.271 42 G HA3 0.235 4.195 3.960 -0.001 0.000 0.271 42 G C -0.424 174.558 174.900 0.137 0.000 1.236 42 G CA -0.487 44.732 45.100 0.199 0.000 0.958 42 G HN -0.035 nan 8.290 nan 0.000 0.512 43 E N -0.055 120.202 120.200 0.095 0.000 2.167 43 E HA 0.349 4.699 4.350 -0.001 0.000 0.284 43 E C -0.106 176.509 176.600 0.024 0.000 1.016 43 E CA -0.259 56.173 56.400 0.053 0.000 0.817 43 E CB 1.612 31.335 29.700 0.039 0.000 1.080 43 E HN 0.397 nan 8.360 nan 0.000 0.397 44 V N -0.159 119.758 119.914 0.005 0.000 2.876 44 V HA 0.526 4.646 4.120 -0.001 0.000 0.312 44 V C -0.578 175.475 176.094 -0.068 0.000 1.085 44 V CA -1.124 61.160 62.300 -0.028 0.000 0.945 44 V CB 2.567 34.384 31.823 -0.011 0.000 1.017 44 V HN 0.312 nan 8.190 nan 0.000 0.428 45 D N 3.537 123.879 120.400 -0.096 0.000 2.163 45 D HA 0.829 5.469 4.640 -0.001 0.000 0.248 45 D C -0.487 175.711 176.300 -0.170 0.000 1.035 45 D CA 0.079 54.011 54.000 -0.114 0.000 0.872 45 D CB 2.180 42.924 40.800 -0.094 0.000 1.183 45 D HN 0.853 nan 8.370 nan 0.000 0.445 46 L N -0.382 120.742 121.223 -0.165 0.000 2.838 46 L HA 0.641 4.981 4.340 -0.001 0.000 0.266 46 L C -1.304 175.497 176.870 -0.115 0.000 1.040 46 L CA -1.009 53.703 54.840 -0.214 0.000 0.906 46 L CB 1.406 43.284 42.059 -0.302 0.000 1.501 46 L HN 0.301 nan 8.230 nan 0.000 0.407 47 N N -0.829 117.837 118.700 -0.056 0.000 2.629 47 N HA 0.405 5.145 4.740 -0.001 0.000 0.279 47 N C 0.075 175.600 175.510 0.025 0.000 1.344 47 N CA -0.539 52.502 53.050 -0.016 0.000 0.789 47 N CB 1.416 39.895 38.487 -0.013 0.000 1.508 47 N HN 0.850 nan 8.380 nan 0.000 0.516 48 K N 0.047 120.447 120.400 0.001 0.000 2.057 48 K HA -0.003 4.317 4.320 -0.001 0.000 0.207 48 K C 1.683 178.301 176.600 0.029 0.000 1.049 48 K CA 1.012 57.295 56.287 -0.006 0.000 0.931 48 K CB -0.004 32.495 32.500 -0.002 0.000 0.714 48 K HN 0.435 nan 8.250 nan 0.000 0.440 49 R N -0.326 120.206 120.500 0.054 0.000 2.133 49 R HA -0.218 4.121 4.340 -0.001 0.000 0.245 49 R C 2.269 178.641 176.300 0.120 0.000 1.137 49 R CA 2.204 58.348 56.100 0.074 0.000 0.947 49 R CB -0.602 29.736 30.300 0.062 0.000 0.865 49 R HN 0.306 nan 8.270 nan 0.000 0.437 50 F N 1.335 121.277 119.950 -0.012 0.000 2.134 50 F HA -0.157 4.369 4.527 -0.001 0.000 0.299 50 F C 2.069 177.880 175.800 0.018 0.000 1.097 50 F CA 1.333 59.345 58.000 0.020 0.000 1.264 50 F CB -0.236 38.749 39.000 -0.026 0.000 1.001 50 F HN -0.049 nan 8.300 nan 0.000 0.479 51 L N 0.057 121.267 121.223 -0.022 0.000 2.083 51 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 51 L C 2.298 179.082 176.870 -0.144 0.000 1.083 51 L CA 1.667 56.298 54.840 -0.348 0.000 0.752 51 L CB -0.764 40.921 42.059 -0.623 0.000 0.899 51 L HN 0.203 nan 8.230 nan 0.000 0.433 52 E N -0.620 119.571 120.200 -0.015 0.000 2.204 52 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 52 E C 1.944 178.578 176.600 0.058 0.000 0.989 52 E CA 0.880 57.316 56.400 0.060 0.000 0.824 52 E CB -0.070 29.672 29.700 0.070 0.000 0.756 52 E HN 0.345 nan 8.360 nan 0.000 0.477 53 F N 1.680 121.544 119.950 -0.144 0.000 2.051 53 F HA -0.172 4.355 4.527 -0.000 0.000 0.296 53 F C 1.941 177.632 175.800 -0.182 0.000 1.122 53 F CA 1.324 59.222 58.000 -0.170 0.000 1.201 53 F CB -0.360 38.495 39.000 -0.241 0.000 0.978 53 F HN -0.102 nan 8.300 nan 0.000 0.472 54 L N -0.670 120.371 121.223 -0.303 0.000 2.013 54 L HA -0.313 4.027 4.340 -0.001 0.000 0.212 54 L C 2.742 179.556 176.870 -0.094 0.000 1.073 54 L CA 1.763 56.446 54.840 -0.261 0.000 0.753 54 L CB -1.272 40.682 42.059 -0.175 0.000 0.890 54 L HN 0.253 nan 8.230 nan 0.000 0.432 55 S N -0.565 115.170 115.700 0.057 0.000 2.365 55 S HA -0.272 4.198 4.470 -0.001 0.000 0.225 55 S C 1.949 176.535 174.600 -0.023 0.000 1.039 55 S CA 1.685 59.942 58.200 0.095 0.000 1.033 55 S CB -0.108 63.200 63.200 0.179 0.000 0.887 55 S HN 0.461 nan 8.310 nan 0.000 0.447 56 Q N -0.376 119.373 119.800 -0.086 0.000 2.224 56 Q HA 0.032 4.372 4.340 -0.001 0.000 0.203 56 Q C 1.682 177.571 176.000 -0.185 0.000 0.970 56 Q CA 0.802 56.537 55.803 -0.114 0.000 0.865 56 Q CB 0.054 28.730 28.738 -0.104 0.000 0.922 56 Q HN 0.277 nan 8.270 nan 0.000 0.445 57 K N 0.208 120.426 120.400 -0.303 0.000 2.426 57 K HA 0.080 4.399 4.320 -0.001 0.000 0.193 57 K C 0.149 176.657 176.600 -0.152 0.000 1.028 57 K CA 0.196 56.308 56.287 -0.292 0.000 1.047 57 K CB 0.328 32.533 32.500 -0.492 0.000 0.821 57 K HN 0.155 nan 8.250 nan 0.000 0.513 58 R N 0.211 120.654 120.500 -0.094 0.000 3.770 58 R HA -0.151 4.188 4.340 -0.001 0.000 0.305 58 R C -0.482 175.825 176.300 0.011 0.000 1.184 58 R CA 0.477 56.570 56.100 -0.011 0.000 0.823 58 R CB -2.231 28.065 30.300 -0.006 0.000 1.285 58 R HN 0.163 nan 8.270 nan 0.000 0.499 59 I N 1.918 122.459 120.570 -0.049 0.000 2.307 59 I HA 0.256 4.426 4.170 -0.001 0.000 0.289 59 I C -1.941 174.115 176.117 -0.101 0.000 1.021 59 I CA -2.402 58.858 61.300 -0.067 0.000 1.224 59 I CB 1.176 39.120 38.000 -0.094 0.000 1.376 59 I HN -0.240 nan 8.210 nan 0.000 0.470 60 P HA 0.216 nan 4.420 nan 0.000 0.271 60 P C -0.653 176.352 177.300 -0.491 0.000 1.218 60 P CA -0.185 62.652 63.100 -0.438 0.000 0.780 60 P CB 1.118 32.386 31.700 -0.720 0.000 0.901 61 I N 2.525 122.811 120.570 -0.474 0.000 2.433 61 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 61 I C -0.532 175.056 176.117 -0.881 0.000 1.001 61 I CA -0.779 60.160 61.300 -0.601 0.000 1.119 61 I CB 0.894 38.669 38.000 -0.374 0.000 1.289 61 I HN 0.311 nan 8.210 nan 0.000 0.438 62 H N 7.076 125.776 119.070 -0.616 0.000 2.457 62 H HA 0.395 4.950 4.556 -0.001 0.000 0.335 62 H C -1.379 173.453 175.328 -0.827 0.000 1.115 62 H CA -0.299 55.407 56.048 -0.570 0.000 1.219 62 H CB 1.436 31.001 29.762 -0.328 0.000 1.471 62 H HN 0.408 nan 8.280 nan 0.000 0.491 63 F N 2.367 122.033 119.950 -0.473 0.000 2.482 63 F HA 0.367 4.894 4.527 -0.000 0.000 0.331 63 F C -0.362 174.925 175.800 -0.855 0.000 1.115 63 F CA -0.640 57.058 58.000 -0.504 0.000 0.955 63 F CB 1.031 39.818 39.000 -0.356 0.000 1.136 63 F HN 0.313 nan 8.300 nan 0.000 0.452 64 F N 1.838 121.668 119.950 -0.200 0.000 2.546 64 F HA 0.414 4.941 4.527 -0.001 0.000 0.320 64 F C 0.267 176.043 175.800 -0.041 0.000 1.076 64 F CA -1.208 56.674 58.000 -0.197 0.000 0.928 64 F CB 1.262 39.986 39.000 -0.461 0.000 1.189 64 F HN 0.475 nan 8.300 nan 0.000 0.465 65 N N 0.983 119.811 118.700 0.214 0.000 2.381 65 N HA 0.370 5.109 4.740 -0.001 0.000 0.289 65 N C 1.316 176.977 175.510 0.252 0.000 1.288 65 N CA 0.083 53.246 53.050 0.188 0.000 0.960 65 N CB -0.114 38.468 38.487 0.157 0.000 1.116 65 N HN 0.641 nan 8.380 nan 0.000 0.557 66 R N -0.198 120.421 120.500 0.197 0.000 2.097 66 R HA -0.121 4.219 4.340 -0.001 0.000 0.236 66 R C 1.968 178.403 176.300 0.225 0.000 1.135 66 R CA 2.332 58.548 56.100 0.194 0.000 0.934 66 R CB -2.067 28.314 30.300 0.134 0.000 0.846 66 R HN 0.843 nan 8.270 nan 0.000 0.431 67 E N -0.907 119.420 120.200 0.211 0.000 2.512 67 E HA 0.255 4.605 4.350 -0.001 0.000 0.195 67 E C 1.064 177.838 176.600 0.290 0.000 1.083 67 E CA 0.732 57.259 56.400 0.211 0.000 0.873 67 E CB 0.246 30.046 29.700 0.167 0.000 0.897 67 E HN 0.816 nan 8.360 nan 0.000 0.514 68 G N 0.175 109.208 108.800 0.388 0.000 2.131 68 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.223 68 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.223 68 G C -0.403 174.836 174.900 0.564 0.000 0.990 68 G CA -0.183 45.226 45.100 0.516 0.000 0.671 68 G HN 0.307 nan 8.290 nan 0.000 0.521 69 Y N 0.635 121.137 120.300 0.337 0.000 2.319 69 Y HA 0.551 5.101 4.550 -0.001 0.000 0.328 69 Y C 0.564 176.643 175.900 0.298 0.000 1.133 69 Y CA -2.010 56.279 58.100 0.315 0.000 1.265 69 Y CB 0.395 38.966 38.460 0.185 0.000 1.218 69 Y HN 0.288 nan 8.280 nan 0.000 0.508 70 Y N 6.363 126.389 120.300 -0.457 0.000 2.544 70 Y HA 0.258 4.808 4.550 -0.000 0.000 0.330 70 Y C 0.809 176.286 175.900 -0.706 0.000 1.136 70 Y CA 0.141 57.803 58.100 -0.730 0.000 1.417 70 Y CB 0.695 38.585 38.460 -0.950 0.000 1.229 70 Y HN 0.500 nan 8.280 nan 0.000 0.532 71 V N 3.240 122.532 119.914 -1.036 0.000 3.523 71 V HA 0.725 4.844 4.120 -0.001 0.000 0.255 71 V C 0.613 176.157 176.094 -0.917 0.000 1.226 71 V CA 0.867 62.718 62.300 -0.749 0.000 1.092 71 V CB -0.184 31.423 31.823 -0.359 0.000 0.817 71 V HN 1.167 nan 8.190 nan 0.000 0.458 72 G N -0.841 107.139 108.800 -1.367 0.000 2.337 72 G HA2 0.446 4.405 3.960 -0.001 0.000 0.298 72 G HA3 0.446 4.405 3.960 -0.001 0.000 0.298 72 G C -1.088 173.596 174.900 -0.361 0.000 1.335 72 G CA 0.048 44.653 45.100 -0.825 0.000 0.875 72 G HN 0.294 nan 8.290 nan 0.000 0.579 73 T N 0.269 114.760 114.554 -0.104 0.000 2.916 73 T HA 0.520 4.870 4.350 -0.001 0.000 0.298 73 T C -1.232 173.349 174.700 -0.198 0.000 1.031 73 T CA -0.329 61.654 62.100 -0.194 0.000 0.993 73 T CB 1.711 70.299 68.868 -0.467 0.000 1.045 73 T HN 0.829 nan 8.240 nan 0.000 0.454 74 F N 4.191 124.003 119.950 -0.230 0.000 2.438 74 F HA 0.508 5.035 4.527 -0.001 0.000 0.360 74 F C -1.220 174.379 175.800 -0.336 0.000 1.118 74 F CA -1.009 56.908 58.000 -0.139 0.000 1.164 74 F CB -0.024 38.991 39.000 0.025 0.000 1.131 74 F HN 0.479 nan 8.300 nan 0.000 0.527 75 Y N 7.174 127.016 120.300 -0.762 0.000 2.328 75 Y HA 0.429 4.978 4.550 -0.001 0.000 0.337 75 Y C -1.938 173.435 175.900 -0.878 0.000 1.008 75 Y CA -2.487 55.187 58.100 -0.711 0.000 1.129 75 Y CB 0.607 38.835 38.460 -0.387 0.000 1.185 75 Y HN 0.533 nan 8.280 nan 0.000 0.476 76 P HA 0.138 nan 4.420 nan 0.000 0.274 76 P C 0.782 178.076 177.300 -0.009 0.000 1.246 76 P CA -0.519 62.440 63.100 -0.235 0.000 0.795 76 P CB 0.823 32.514 31.700 -0.015 0.000 1.006 77 R N 0.713 121.206 120.500 -0.011 0.000 2.133 77 R HA -0.135 4.205 4.340 -0.001 0.000 0.247 77 R C 0.492 176.771 176.300 -0.034 0.000 1.151 77 R CA 2.052 58.148 56.100 -0.007 0.000 0.971 77 R CB -0.264 30.034 30.300 -0.004 0.000 0.866 77 R HN 0.647 nan 8.270 nan 0.000 0.447 78 E N -0.745 119.435 120.200 -0.034 0.000 2.308 78 E HA 0.441 4.790 4.350 -0.001 0.000 0.275 78 E C -1.598 174.969 176.600 -0.055 0.000 0.890 78 E CA -0.674 55.636 56.400 -0.150 0.000 0.754 78 E CB 0.865 30.483 29.700 -0.136 0.000 1.207 78 E HN 0.386 nan 8.360 nan 0.000 0.426 79 Y N -0.843 119.432 120.300 -0.041 0.000 2.609 79 Y HA 0.774 5.324 4.550 -0.001 0.000 0.342 79 Y C -0.152 175.735 175.900 -0.021 0.000 1.058 79 Y CA -1.984 56.097 58.100 -0.032 0.000 1.055 79 Y CB 0.734 39.188 38.460 -0.010 0.000 1.292 79 Y HN 0.557 nan 8.280 nan 0.000 0.476 80 L N 2.492 123.835 121.223 0.200 0.000 2.483 80 L HA 0.028 4.368 4.340 -0.001 0.000 0.276 80 L C 0.827 177.807 176.870 0.184 0.000 1.213 80 L CA -0.090 54.821 54.840 0.119 0.000 0.843 80 L CB 0.123 42.233 42.059 0.085 0.000 1.107 80 L HN 0.723 nan 8.230 nan 0.000 0.487 81 N N 1.459 120.212 118.700 0.088 0.000 2.142 81 N HA -0.135 4.605 4.740 -0.001 0.000 0.282 81 N C 1.083 176.666 175.510 0.122 0.000 1.342 81 N CA 0.638 53.739 53.050 0.086 0.000 0.831 81 N CB 0.784 39.289 38.487 0.030 0.000 1.083 81 N HN 0.737 nan 8.380 nan 0.000 0.492 82 S N 2.863 118.681 115.700 0.197 0.000 2.481 82 S HA 0.007 4.476 4.470 -0.001 0.000 0.231 82 S C 1.533 176.100 174.600 -0.055 0.000 0.996 82 S CA 0.766 59.065 58.200 0.165 0.000 0.942 82 S CB -0.328 63.018 63.200 0.242 0.000 0.768 82 S HN 0.881 nan 8.310 nan 0.000 0.520 83 G N 0.646 109.395 108.800 -0.084 0.000 2.196 83 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.268 83 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.268 83 G C -0.024 174.827 174.900 -0.081 0.000 0.975 83 G CA 0.224 45.180 45.100 -0.240 0.000 0.648 83 G HN 0.611 nan 8.290 nan 0.000 0.538 84 F N 0.627 120.542 119.950 -0.059 0.000 2.537 84 F HA 0.119 4.646 4.527 -0.000 0.000 0.402 84 F C 1.443 177.280 175.800 0.061 0.000 1.005 84 F CA 0.349 58.391 58.000 0.071 0.000 1.203 84 F CB 0.297 39.350 39.000 0.089 0.000 0.955 84 F HN 0.070 nan 8.300 nan 0.000 0.547 85 L N 8.056 129.204 121.223 -0.125 0.000 2.653 85 L HA 0.100 4.439 4.340 -0.001 0.000 0.231 85 L C 2.123 178.791 176.870 -0.338 0.000 1.153 85 L CA -0.134 54.608 54.840 -0.164 0.000 0.933 85 L CB -0.348 41.701 42.059 -0.016 0.000 1.175 85 L HN 0.718 nan 8.230 nan 0.000 0.473 86 I N 0.289 120.378 120.570 -0.801 0.000 2.145 86 I HA -0.366 3.803 4.170 -0.001 0.000 0.244 86 I C 2.225 178.203 176.117 -0.231 0.000 1.075 86 I CA 1.789 62.738 61.300 -0.585 0.000 1.332 86 I CB 0.174 37.709 38.000 -0.775 0.000 1.033 86 I HN 0.275 nan 8.210 nan 0.000 0.410 87 L N 0.137 121.260 121.223 -0.167 0.000 2.056 87 L HA -0.201 4.139 4.340 -0.001 0.000 0.207 87 L C 2.585 179.459 176.870 0.007 0.000 1.078 87 L CA 1.107 55.915 54.840 -0.054 0.000 0.749 87 L CB -0.846 41.194 42.059 -0.031 0.000 0.901 87 L HN 0.183 nan 8.230 nan 0.000 0.433 88 K N 0.204 120.612 120.400 0.014 0.000 2.148 88 K HA -0.145 4.174 4.320 -0.001 0.000 0.204 88 K C 2.057 178.789 176.600 0.219 0.000 1.050 88 K CA 1.143 57.501 56.287 0.117 0.000 0.942 88 K CB -0.183 32.359 32.500 0.069 0.000 0.724 88 K HN 0.458 nan 8.250 nan 0.000 0.446 89 Q N 0.027 119.902 119.800 0.125 0.000 2.124 89 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 89 Q C 2.103 178.274 176.000 0.285 0.000 0.977 89 Q CA 1.475 57.425 55.803 0.246 0.000 0.850 89 Q CB -0.139 28.677 28.738 0.129 0.000 0.901 89 Q HN 0.305 nan 8.270 nan 0.000 0.429 90 A N 1.135 124.037 122.820 0.137 0.000 1.873 90 A HA -0.236 4.084 4.320 -0.001 0.000 0.215 90 A C 1.928 179.624 177.584 0.188 0.000 1.186 90 A CA 1.436 53.547 52.037 0.123 0.000 0.616 90 A CB -0.560 18.458 19.000 0.029 0.000 0.823 90 A HN 0.398 nan 8.150 nan 0.000 0.442 91 E N -0.838 119.448 120.200 0.143 0.000 2.070 91 E HA -0.305 4.045 4.350 -0.001 0.000 0.197 91 E C 1.740 178.384 176.600 0.073 0.000 1.004 91 E CA 1.821 58.265 56.400 0.074 0.000 0.805 91 E CB -0.207 29.506 29.700 0.022 0.000 0.744 91 E HN 0.803 nan 8.360 nan 0.000 0.451 92 H N -1.962 117.204 119.070 0.160 0.000 2.529 92 H HA -0.039 4.516 4.556 -0.001 0.000 0.277 92 H C 1.308 176.832 175.328 0.326 0.000 0.999 92 H CA 1.266 57.421 56.048 0.178 0.000 1.256 92 H CB 0.029 29.862 29.762 0.118 0.000 1.402 92 H HN 0.275 nan 8.280 nan 0.000 0.566 93 Y N 0.100 120.634 120.300 0.391 0.000 2.206 93 Y HA -0.028 4.521 4.550 -0.001 0.000 0.292 93 Y C 1.878 177.858 175.900 0.133 0.000 1.123 93 Y CA 1.187 59.453 58.100 0.276 0.000 1.142 93 Y CB -0.048 38.456 38.460 0.075 0.000 1.006 93 Y HN 0.064 nan 8.280 nan 0.000 0.518 94 I N 0.211 120.911 120.570 0.216 0.000 2.928 94 I HA -0.153 4.017 4.170 -0.001 0.000 0.266 94 I C 0.180 176.303 176.117 0.009 0.000 1.234 94 I CA 0.495 61.861 61.300 0.109 0.000 1.483 94 I CB -0.345 37.739 38.000 0.140 0.000 1.097 94 I HN 0.151 nan 8.210 nan 0.000 0.455 95 N N 0.969 119.667 118.700 -0.003 0.000 2.408 95 N HA 0.006 4.746 4.740 -0.001 0.000 0.257 95 N C 0.986 176.470 175.510 -0.044 0.000 1.064 95 N CA -0.015 53.014 53.050 -0.035 0.000 0.952 95 N CB 0.694 39.142 38.487 -0.066 0.000 1.093 95 N HN 0.063 nan 8.380 nan 0.000 0.490 96 Q N 2.265 122.035 119.800 -0.050 0.000 2.172 96 Q HA -0.182 4.157 4.340 -0.001 0.000 0.200 96 Q C 1.609 177.590 176.000 -0.032 0.000 0.964 96 Q CA 1.825 57.594 55.803 -0.057 0.000 0.855 96 Q CB 0.087 28.794 28.738 -0.052 0.000 0.918 96 Q HN 0.849 nan 8.270 nan 0.000 0.444 97 E N 1.683 121.869 120.200 -0.022 0.000 2.017 97 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 97 E C 1.751 178.362 176.600 0.018 0.000 0.997 97 E CA 1.619 58.015 56.400 -0.006 0.000 0.804 97 E CB -0.567 29.127 29.700 -0.010 0.000 0.757 97 E HN 0.391 nan 8.360 nan 0.000 0.448 98 K N -0.612 119.798 120.400 0.016 0.000 2.113 98 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 98 K C 2.530 179.209 176.600 0.132 0.000 1.047 98 K CA 1.511 57.846 56.287 0.082 0.000 0.928 98 K CB -0.135 32.334 32.500 -0.052 0.000 0.716 98 K HN 0.275 nan 8.250 nan 0.000 0.446 99 R N 0.542 121.085 120.500 0.073 0.000 2.073 99 R HA -0.090 4.250 4.340 -0.001 0.000 0.229 99 R C 2.335 178.658 176.300 0.038 0.000 1.120 99 R CA 1.202 57.353 56.100 0.084 0.000 0.967 99 R CB -0.097 30.191 30.300 -0.020 0.000 0.862 99 R HN 0.067 nan 8.270 nan 0.000 0.436 100 M N 0.678 120.282 119.600 0.006 0.000 2.086 100 M HA -0.126 4.353 4.480 -0.001 0.000 0.261 100 M C 1.760 178.049 176.300 -0.019 0.000 1.067 100 M CA 1.412 56.703 55.300 -0.015 0.000 1.116 100 M CB -0.502 32.087 32.600 -0.019 0.000 1.348 100 M HN 0.173 nan 8.290 nan 0.000 0.407 101 L N 0.264 121.498 121.223 0.018 0.000 1.978 101 L HA -0.271 4.069 4.340 -0.001 0.000 0.218 101 L C 2.360 179.205 176.870 -0.042 0.000 1.075 101 L CA 2.116 56.976 54.840 0.034 0.000 0.767 101 L CB -1.093 41.053 42.059 0.145 0.000 0.890 101 L HN 0.412 nan 8.230 nan 0.000 0.434 102 I N -1.488 119.055 120.570 -0.046 0.000 2.142 102 I HA -0.322 3.848 4.170 -0.001 0.000 0.240 102 I C 2.558 178.562 176.117 -0.189 0.000 1.078 102 I CA 1.213 62.412 61.300 -0.170 0.000 1.343 102 I CB -0.639 37.184 38.000 -0.295 0.000 1.046 102 I HN 0.286 nan 8.210 nan 0.000 0.405 103 A N 0.732 123.506 122.820 -0.077 0.000 1.873 103 A HA -0.271 4.048 4.320 -0.001 0.000 0.218 103 A C 2.456 179.941 177.584 -0.164 0.000 1.193 103 A CA 1.874 53.868 52.037 -0.072 0.000 0.629 103 A CB -0.761 18.220 19.000 -0.033 0.000 0.826 103 A HN 0.308 nan 8.150 nan 0.000 0.447 104 R N -0.863 119.540 120.500 -0.161 0.000 2.120 104 R HA -0.183 4.157 4.340 -0.001 0.000 0.234 104 R C 2.183 178.324 176.300 -0.265 0.000 1.123 104 R CA 1.633 57.616 56.100 -0.195 0.000 0.975 104 R CB -0.160 30.059 30.300 -0.135 0.000 0.866 104 R HN 0.651 nan 8.270 nan 0.000 0.446 105 E N 0.766 120.763 120.200 -0.338 0.000 2.051 105 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 105 E C 1.723 178.064 176.600 -0.431 0.000 0.991 105 E CA 1.304 57.401 56.400 -0.505 0.000 0.799 105 E CB -0.113 28.968 29.700 -1.032 0.000 0.748 105 E HN 0.184 nan 8.360 nan 0.000 0.449 106 I N 0.227 120.586 120.570 -0.352 0.000 2.286 106 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 106 I C 2.313 178.267 176.117 -0.273 0.000 1.115 106 I CA 0.813 61.963 61.300 -0.251 0.000 1.392 106 I CB -1.090 36.823 38.000 -0.144 0.000 1.065 106 I HN 0.091 nan 8.210 nan 0.000 0.418 107 V N -0.148 119.560 119.914 -0.343 0.000 2.407 107 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 107 V C 2.678 178.395 176.094 -0.628 0.000 1.041 107 V CA 1.644 63.621 62.300 -0.539 0.000 1.040 107 V CB -0.380 31.090 31.823 -0.587 0.000 0.671 107 V HN 0.360 nan 8.190 nan 0.000 0.455 108 S N -0.268 115.177 115.700 -0.426 0.000 2.369 108 S HA -0.278 4.192 4.470 -0.001 0.000 0.225 108 S C 2.166 176.666 174.600 -0.167 0.000 1.043 108 S CA 2.076 60.117 58.200 -0.265 0.000 1.074 108 S CB -0.207 62.866 63.200 -0.212 0.000 0.962 108 S HN 0.543 nan 8.310 nan 0.000 0.433 109 R N 0.119 120.502 120.500 -0.195 0.000 2.093 109 R HA 0.109 4.449 4.340 -0.001 0.000 0.224 109 R C 2.711 178.933 176.300 -0.130 0.000 1.101 109 R CA 1.064 57.071 56.100 -0.154 0.000 0.979 109 R CB -0.590 29.595 30.300 -0.192 0.000 0.877 109 R HN 0.280 nan 8.270 nan 0.000 0.441 110 S N 0.666 116.280 115.700 -0.144 0.000 2.374 110 S HA -0.145 4.325 4.470 -0.001 0.000 0.227 110 S C 1.532 176.173 174.600 0.068 0.000 1.037 110 S CA 1.353 59.504 58.200 -0.082 0.000 1.024 110 S CB -0.195 62.955 63.200 -0.083 0.000 0.861 110 S HN 0.169 nan 8.310 nan 0.000 0.456 111 F N 1.454 121.312 119.950 -0.152 0.000 2.128 111 F HA 0.012 4.539 4.527 -0.000 0.000 0.295 111 F C 2.574 178.318 175.800 -0.093 0.000 1.100 111 F CA 0.659 58.587 58.000 -0.120 0.000 1.260 111 F CB -1.380 37.575 39.000 -0.074 0.000 1.009 111 F HN 0.223 nan 8.300 nan 0.000 0.476 112 Q N 0.283 120.150 119.800 0.111 0.000 2.014 112 Q HA -0.242 4.097 4.340 -0.001 0.000 0.207 112 Q C 2.071 178.079 176.000 0.012 0.000 0.993 112 Q CA 2.091 57.917 55.803 0.038 0.000 0.850 112 Q CB -0.153 28.583 28.738 -0.003 0.000 0.916 112 Q HN 0.249 nan 8.270 nan 0.000 0.417 113 N N -0.280 118.402 118.700 -0.030 0.000 2.069 113 N HA -0.162 4.578 4.740 -0.001 0.000 0.191 113 N C 1.657 177.165 175.510 -0.004 0.000 1.031 113 N CA 1.390 54.418 53.050 -0.037 0.000 0.852 113 N CB -0.256 38.159 38.487 -0.120 0.000 1.018 113 N HN 0.274 nan 8.380 nan 0.000 0.423 114 M N 0.064 119.595 119.600 -0.115 0.000 2.082 114 M HA -0.173 4.307 4.480 -0.001 0.000 0.258 114 M C 1.988 178.346 176.300 0.098 0.000 1.071 114 M CA 1.406 56.586 55.300 -0.201 0.000 1.103 114 M CB -0.374 31.990 32.600 -0.393 0.000 1.307 114 M HN -0.061 nan 8.290 nan 0.000 0.409 115 V N 0.214 120.162 119.914 0.057 0.000 2.490 115 V HA -0.272 3.848 4.120 -0.001 0.000 0.250 115 V C 1.675 177.836 176.094 0.113 0.000 1.061 115 V CA 1.772 64.124 62.300 0.087 0.000 1.064 115 V CB -0.771 31.080 31.823 0.046 0.000 0.670 115 V HN 0.423 nan 8.190 nan 0.000 0.461 116 D N -0.706 119.759 120.400 0.107 0.000 2.149 116 D HA -0.132 4.508 4.640 -0.001 0.000 0.201 116 D C 1.855 178.242 176.300 0.145 0.000 0.972 116 D CA 1.060 55.117 54.000 0.095 0.000 0.835 116 D CB -0.210 40.628 40.800 0.064 0.000 0.966 116 D HN 0.491 nan 8.370 nan 0.000 0.476 117 F N 1.035 121.029 119.950 0.073 0.000 2.234 117 F HA -0.076 4.451 4.527 -0.001 0.000 0.299 117 F C 1.983 177.854 175.800 0.119 0.000 1.087 117 F CA 0.901 58.970 58.000 0.116 0.000 1.340 117 F CB 0.080 39.194 39.000 0.190 0.000 1.031 117 F HN -0.125 nan 8.300 nan 0.000 0.500 118 L N 0.014 121.466 121.223 0.382 0.000 2.068 118 L HA -0.148 4.191 4.340 -0.001 0.000 0.204 118 L C 2.421 179.336 176.870 0.076 0.000 1.076 118 L CA 1.231 56.206 54.840 0.225 0.000 0.753 118 L CB -0.689 41.496 42.059 0.211 0.000 0.910 118 L HN -0.039 nan 8.230 nan 0.000 0.439 119 K N 0.683 121.123 120.400 0.068 0.000 2.063 119 K HA -0.208 4.111 4.320 -0.001 0.000 0.208 119 K C 2.508 179.103 176.600 -0.008 0.000 1.048 119 K CA 1.913 58.216 56.287 0.028 0.000 0.928 119 K CB -0.243 32.275 32.500 0.031 0.000 0.713 119 K HN 0.258 nan 8.250 nan 0.000 0.442 120 K N 1.489 121.869 120.400 -0.034 0.000 2.209 120 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 120 K C 1.751 178.293 176.600 -0.097 0.000 1.048 120 K CA 1.462 57.706 56.287 -0.072 0.000 0.940 120 K CB -0.440 31.998 32.500 -0.103 0.000 0.729 120 K HN 0.219 nan 8.250 nan 0.000 0.451 121 R N -0.908 119.522 120.500 -0.115 0.000 2.466 121 R HA 0.187 4.527 4.340 -0.001 0.000 0.279 121 R C 0.841 177.118 176.300 -0.040 0.000 0.976 121 R CA 0.545 56.585 56.100 -0.099 0.000 1.081 121 R CB 0.189 30.400 30.300 -0.148 0.000 1.215 121 R HN 0.456 nan 8.270 nan 0.000 0.546 122 K N -0.336 120.050 120.400 -0.023 0.000 3.160 122 K HA -0.148 4.172 4.320 -0.001 0.000 0.280 122 K C -0.199 176.404 176.600 0.007 0.000 1.154 122 K CA 1.372 57.656 56.287 -0.006 0.000 0.822 122 K CB -2.892 29.602 32.500 -0.010 0.000 1.239 122 K HN 0.097 nan 8.250 nan 0.000 0.489 123 V N 1.230 121.154 119.914 0.018 0.000 2.539 123 V HA 0.561 4.681 4.120 -0.001 0.000 0.292 123 V C 0.968 177.083 176.094 0.035 0.000 1.045 123 V CA -0.526 61.792 62.300 0.030 0.000 0.945 123 V CB 1.596 33.446 31.823 0.045 0.000 0.993 123 V HN 0.767 nan 8.190 nan 0.000 0.464 124 R N 3.639 124.157 120.500 0.030 0.000 2.491 124 R HA 0.563 4.902 4.340 -0.001 0.000 0.283 124 R C 0.394 176.718 176.300 0.039 0.000 1.072 124 R CA 0.232 56.349 56.100 0.029 0.000 1.048 124 R CB 0.508 30.821 30.300 0.022 0.000 0.983 124 R HN 0.668 nan 8.270 nan 0.000 0.450 125 A N 2.332 125.176 122.820 0.040 0.000 2.430 125 A HA -0.013 4.307 4.320 -0.001 0.000 0.243 125 A C 0.926 178.529 177.584 0.031 0.000 1.254 125 A CA -0.056 52.010 52.037 0.049 0.000 0.914 125 A CB -0.101 18.934 19.000 0.057 0.000 0.998 125 A HN 0.952 nan 8.150 nan 0.000 0.515 126 D N 0.576 120.990 120.400 0.023 0.000 2.317 126 D HA -0.133 4.507 4.640 -0.001 0.000 0.211 126 D C 1.560 177.863 176.300 0.005 0.000 0.966 126 D CA 1.278 55.284 54.000 0.011 0.000 0.876 126 D CB -0.557 40.246 40.800 0.006 0.000 0.927 126 D HN 0.393 nan 8.370 nan 0.000 0.519 127 S N 1.283 116.995 115.700 0.020 0.000 2.400 127 S HA -0.130 4.339 4.470 -0.001 0.000 0.232 127 S C 2.267 176.900 174.600 0.054 0.000 1.025 127 S CA 0.564 58.781 58.200 0.028 0.000 0.993 127 S CB -0.790 62.445 63.200 0.059 0.000 0.808 127 S HN 0.286 nan 8.310 nan 0.000 0.478 128 L N 1.370 122.632 121.223 0.064 0.000 2.376 128 L HA -0.023 4.317 4.340 -0.001 0.000 0.219 128 L C 2.593 179.467 176.870 0.007 0.000 1.133 128 L CA 1.021 55.910 54.840 0.081 0.000 0.816 128 L CB -1.236 40.767 42.059 -0.093 0.000 0.933 128 L HN 0.331 nan 8.230 nan 0.000 0.449 129 T N -0.177 114.365 114.554 -0.020 0.000 2.759 129 T HA -0.249 4.101 4.350 -0.001 0.000 0.269 129 T C 1.935 176.612 174.700 -0.038 0.000 1.042 129 T CA 1.725 63.815 62.100 -0.017 0.000 1.140 129 T CB -0.238 68.622 68.868 -0.014 0.000 0.864 129 T HN 0.338 nan 8.240 nan 0.000 0.455 130 R N 0.360 120.784 120.500 -0.127 0.000 2.091 130 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 130 R C 1.971 178.155 176.300 -0.193 0.000 1.136 130 R CA 1.672 57.646 56.100 -0.209 0.000 0.959 130 R CB -0.809 29.290 30.300 -0.334 0.000 0.856 130 R HN 0.396 nan 8.270 nan 0.000 0.437 131 Y N 0.759 121.042 120.300 -0.028 0.000 2.163 131 Y HA -0.102 4.448 4.550 -0.001 0.000 0.288 131 Y C 2.325 178.347 175.900 0.203 0.000 1.136 131 Y CA 1.686 59.801 58.100 0.025 0.000 1.147 131 Y CB -0.624 37.745 38.460 -0.151 0.000 0.987 131 Y HN 0.077 nan 8.280 nan 0.000 0.509 132 K N 1.153 121.751 120.400 0.330 0.000 2.059 132 K HA -0.265 4.055 4.320 -0.001 0.000 0.212 132 K C 2.307 179.029 176.600 0.203 0.000 1.050 132 K CA 2.600 59.118 56.287 0.385 0.000 0.927 132 K CB -0.542 32.104 32.500 0.243 0.000 0.714 132 K HN 0.230 nan 8.250 nan 0.000 0.447 133 K N 1.327 121.793 120.400 0.110 0.000 2.025 133 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 133 K C 2.131 178.769 176.600 0.063 0.000 1.049 133 K CA 1.761 58.083 56.287 0.059 0.000 0.933 133 K CB -0.666 31.844 32.500 0.018 0.000 0.714 133 K HN 0.164 nan 8.250 nan 0.000 0.438 134 K N 0.050 120.494 120.400 0.074 0.000 2.044 134 K HA -0.091 4.229 4.320 -0.001 0.000 0.210 134 K C 2.505 179.156 176.600 0.085 0.000 1.049 134 K CA 1.526 57.859 56.287 0.076 0.000 0.927 134 K CB -0.724 31.837 32.500 0.100 0.000 0.713 134 K HN 0.453 nan 8.250 nan 0.000 0.443 135 A N 1.508 124.409 122.820 0.134 0.000 1.940 135 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 135 A C 2.023 179.612 177.584 0.007 0.000 1.176 135 A CA 1.842 53.916 52.037 0.062 0.000 0.631 135 A CB -0.440 18.590 19.000 0.050 0.000 0.814 135 A HN 0.434 nan 8.150 nan 0.000 0.446 136 E N -0.761 119.455 120.200 0.026 0.000 2.208 136 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 136 E C 1.788 178.389 176.600 0.003 0.000 0.988 136 E CA 1.155 57.558 56.400 0.005 0.000 0.828 136 E CB -0.059 29.651 29.700 0.016 0.000 0.763 136 E HN 0.754 nan 8.360 nan 0.000 0.478 137 E N 0.449 120.657 120.200 0.013 0.000 2.400 137 E HA 0.113 4.462 4.350 -0.001 0.000 0.195 137 E C 0.287 176.890 176.600 0.005 0.000 1.012 137 E CA -0.118 56.287 56.400 0.009 0.000 0.875 137 E CB 0.371 30.079 29.700 0.013 0.000 0.859 137 E HN 0.105 nan 8.360 nan 0.000 0.498 138 A N 0.808 123.631 122.820 0.005 0.000 2.561 138 A HA -0.002 4.318 4.320 -0.001 0.000 0.234 138 A C 1.027 178.607 177.584 -0.007 0.000 1.055 138 A CA 0.330 52.367 52.037 -0.000 0.000 0.756 138 A CB 0.446 19.442 19.000 -0.007 0.000 0.986 138 A HN 0.115 nan 8.150 nan 0.000 0.505 139 S N 0.736 116.433 115.700 -0.006 0.000 2.460 139 S HA 0.013 4.483 4.470 -0.001 0.000 0.226 139 S C 0.855 175.447 174.600 -0.014 0.000 1.057 139 S CA 0.610 58.805 58.200 -0.009 0.000 0.948 139 S CB -0.158 63.039 63.200 -0.005 0.000 0.822 139 S HN 1.002 nan 8.310 nan 0.000 0.512 140 N N 0.370 119.062 118.700 -0.013 0.000 2.443 140 N HA 0.303 5.043 4.740 -0.001 0.000 0.293 140 N C 0.365 175.861 175.510 -0.024 0.000 1.159 140 N CA -0.683 52.355 53.050 -0.019 0.000 0.904 140 N CB 0.971 39.450 38.487 -0.013 0.000 1.214 140 N HN -0.142 nan 8.380 nan 0.000 0.513 141 V N 0.616 120.510 119.914 -0.033 0.000 2.951 141 V HA -0.108 4.012 4.120 -0.001 0.000 0.255 141 V C 2.169 178.244 176.094 -0.032 0.000 1.088 141 V CA 1.722 63.998 62.300 -0.040 0.000 1.109 141 V CB -1.003 30.790 31.823 -0.050 0.000 0.724 141 V HN 0.880 nan 8.190 nan 0.000 0.471 142 S N -0.026 115.663 115.700 -0.018 0.000 2.387 142 S HA -0.232 4.238 4.470 -0.001 0.000 0.226 142 S C 1.890 176.487 174.600 -0.005 0.000 1.026 142 S CA 1.483 59.679 58.200 -0.007 0.000 0.972 142 S CB -0.359 62.845 63.200 0.007 0.000 0.814 142 S HN 0.690 nan 8.310 nan 0.000 0.477 143 E N 0.537 120.735 120.200 -0.002 0.000 2.097 143 E HA -0.187 4.162 4.350 -0.001 0.000 0.196 143 E C 1.983 178.586 176.600 0.004 0.000 1.000 143 E CA 1.366 57.770 56.400 0.007 0.000 0.804 143 E CB -0.208 29.497 29.700 0.008 0.000 0.740 143 E HN 0.477 nan 8.360 nan 0.000 0.454 144 L N 0.358 121.570 121.223 -0.019 0.000 2.056 144 L HA -0.137 4.202 4.340 -0.001 0.000 0.207 144 L C 2.484 179.319 176.870 -0.059 0.000 1.078 144 L CA 1.614 56.429 54.840 -0.042 0.000 0.749 144 L CB -0.485 41.531 42.059 -0.072 0.000 0.901 144 L HN 0.269 nan 8.230 nan 0.000 0.433 145 M N -0.705 118.851 119.600 -0.073 0.000 2.202 145 M HA -0.102 4.378 4.480 -0.001 0.000 0.262 145 M C 1.988 178.263 176.300 -0.042 0.000 1.063 145 M CA 1.940 57.181 55.300 -0.100 0.000 1.097 145 M CB -1.071 31.457 32.600 -0.119 0.000 1.382 145 M HN 0.230 nan 8.290 nan 0.000 0.413 146 G N -0.242 108.554 108.800 -0.006 0.000 2.404 146 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.215 146 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.215 146 G C 1.551 176.478 174.900 0.045 0.000 1.174 146 G CA 1.015 46.129 45.100 0.023 0.000 0.780 146 G HN 0.529 nan 8.290 nan 0.000 0.537 147 I N 0.315 120.927 120.570 0.069 0.000 2.179 147 I HA -0.155 4.015 4.170 -0.001 0.000 0.242 147 I C 2.768 178.970 176.117 0.142 0.000 1.088 147 I CA 1.335 62.724 61.300 0.148 0.000 1.357 147 I CB -0.126 37.981 38.000 0.178 0.000 1.051 147 I HN 0.156 nan 8.210 nan 0.000 0.409 148 E N 1.236 121.497 120.200 0.101 0.000 2.110 148 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 148 E C 2.195 178.818 176.600 0.039 0.000 0.988 148 E CA 1.496 57.977 56.400 0.135 0.000 0.804 148 E CB -0.266 29.410 29.700 -0.041 0.000 0.745 148 E HN 0.505 nan 8.360 nan 0.000 0.458 149 G N 1.547 110.347 108.800 -0.001 0.000 2.459 149 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 149 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 149 G C 1.552 176.418 174.900 -0.056 0.000 1.183 149 G CA 0.873 45.970 45.100 -0.005 0.000 0.776 149 G HN 0.258 nan 8.290 nan 0.000 0.552 150 N N 1.305 119.949 118.700 -0.094 0.000 2.223 150 N HA -0.065 4.674 4.740 -0.001 0.000 0.185 150 N C 2.474 177.654 175.510 -0.550 0.000 1.016 150 N CA 1.179 54.117 53.050 -0.187 0.000 0.863 150 N CB -0.454 38.004 38.487 -0.048 0.000 0.983 150 N HN 0.337 nan 8.380 nan 0.000 0.429 151 A N 1.420 123.783 122.820 -0.763 0.000 1.877 151 A HA -0.145 4.175 4.320 -0.001 0.000 0.216 151 A C 2.330 179.629 177.584 -0.475 0.000 1.186 151 A CA 1.545 53.001 52.037 -0.968 0.000 0.620 151 A CB -0.493 18.034 19.000 -0.789 0.000 0.822 151 A HN 0.179 nan 8.150 nan 0.000 0.443 152 R N -0.280 120.038 120.500 -0.302 0.000 2.081 152 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 152 R C 2.283 178.458 176.300 -0.208 0.000 1.131 152 R CA 2.283 58.200 56.100 -0.304 0.000 0.960 152 R CB -0.795 29.373 30.300 -0.220 0.000 0.856 152 R HN 0.553 nan 8.270 nan 0.000 0.436 153 E N 0.767 120.937 120.200 -0.049 0.000 2.038 153 E HA -0.271 4.078 4.350 -0.001 0.000 0.195 153 E C 1.812 178.450 176.600 0.064 0.000 1.000 153 E CA 1.692 58.150 56.400 0.096 0.000 0.803 153 E CB -0.867 28.867 29.700 0.058 0.000 0.750 153 E HN 0.590 nan 8.360 nan 0.000 0.448 154 E N -0.633 119.550 120.200 -0.027 0.000 2.077 154 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 154 E C 1.908 178.523 176.600 0.025 0.000 0.989 154 E CA 1.645 58.059 56.400 0.022 0.000 0.800 154 E CB -0.692 29.040 29.700 0.053 0.000 0.746 154 E HN 0.753 nan 8.360 nan 0.000 0.452 155 Y N -0.510 119.682 120.300 -0.180 0.000 2.224 155 Y HA -0.258 4.292 4.550 -0.000 0.000 0.289 155 Y C 1.577 177.407 175.900 -0.116 0.000 1.146 155 Y CA 1.837 59.824 58.100 -0.188 0.000 1.182 155 Y CB -0.390 37.876 38.460 -0.323 0.000 0.983 155 Y HN 0.073 nan 8.280 nan 0.000 0.524 156 Y N -0.216 120.067 120.300 -0.029 0.000 2.293 156 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 156 Y C 3.085 178.925 175.900 -0.100 0.000 1.137 156 Y CA 1.267 59.293 58.100 -0.123 0.000 1.202 156 Y CB -1.180 37.271 38.460 -0.016 0.000 0.990 156 Y HN 0.290 nan 8.280 nan 0.000 0.537 157 S N -0.476 115.286 115.700 0.103 0.000 2.368 157 S HA -0.189 4.280 4.470 -0.001 0.000 0.225 157 S C 2.053 176.668 174.600 0.025 0.000 1.030 157 S CA 1.413 59.651 58.200 0.064 0.000 0.999 157 S CB -0.167 63.070 63.200 0.062 0.000 0.844 157 S HN 0.253 nan 8.310 nan 0.000 0.459 158 M N 1.030 120.614 119.600 -0.026 0.000 2.099 158 M HA 0.020 4.500 4.480 -0.001 0.000 0.262 158 M C 2.093 178.368 176.300 -0.042 0.000 1.067 158 M CA 0.972 56.251 55.300 -0.036 0.000 1.124 158 M CB -1.461 31.112 32.600 -0.045 0.000 1.353 158 M HN 0.308 nan 8.290 nan 0.000 0.410 159 I N 1.225 121.713 120.570 -0.137 0.000 2.181 159 I HA -0.319 3.850 4.170 -0.001 0.000 0.247 159 I C 1.973 178.158 176.117 0.113 0.000 1.081 159 I CA 1.648 62.938 61.300 -0.016 0.000 1.340 159 I CB -1.633 36.349 38.000 -0.030 0.000 1.036 159 I HN 0.266 nan 8.210 nan 0.000 0.417 160 D N 0.501 120.968 120.400 0.113 0.000 2.203 160 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 160 D C 2.335 178.696 176.300 0.101 0.000 0.997 160 D CA 1.633 55.715 54.000 0.136 0.000 0.863 160 D CB -0.105 40.759 40.800 0.106 0.000 0.928 160 D HN 0.466 nan 8.370 nan 0.000 0.458 161 S N -0.544 115.198 115.700 0.070 0.000 2.469 161 S HA -0.081 4.389 4.470 -0.001 0.000 0.238 161 S C 1.871 176.502 174.600 0.052 0.000 0.998 161 S CA 0.457 58.690 58.200 0.054 0.000 0.957 161 S CB -0.349 62.875 63.200 0.040 0.000 0.764 161 S HN 0.301 nan 8.310 nan 0.000 0.514 162 L N 1.382 122.644 121.223 0.066 0.000 2.592 162 L HA 0.384 4.724 4.340 -0.001 0.000 0.227 162 L C 0.706 177.600 176.870 0.039 0.000 1.127 162 L CA -0.144 54.727 54.840 0.051 0.000 0.884 162 L CB 0.518 42.618 42.059 0.068 0.000 1.065 162 L HN 0.318 nan 8.230 nan 0.000 0.457 163 V N -1.292 118.661 119.914 0.065 0.000 2.333 163 V HA 0.222 4.341 4.120 -0.001 0.000 0.274 163 V C 1.085 177.212 176.094 0.055 0.000 1.028 163 V CA -0.037 62.292 62.300 0.048 0.000 0.851 163 V CB 1.602 33.495 31.823 0.116 0.000 1.000 163 V HN 0.230 nan 8.190 nan 0.000 0.456 164 S N 3.760 119.471 115.700 0.018 0.000 2.356 164 S HA -0.097 4.372 4.470 -0.001 0.000 0.223 164 S C 0.884 175.518 174.600 0.058 0.000 1.032 164 S CA 1.241 59.456 58.200 0.023 0.000 1.005 164 S CB -0.243 62.953 63.200 -0.007 0.000 0.867 164 S HN 0.937 nan 8.310 nan 0.000 0.449 165 D N 1.726 122.174 120.400 0.081 0.000 2.352 165 D HA 0.396 5.036 4.640 -0.001 0.000 0.245 165 D C 1.177 177.622 176.300 0.240 0.000 1.224 165 D CA 0.431 54.530 54.000 0.164 0.000 0.879 165 D CB 0.923 41.842 40.800 0.199 0.000 1.057 165 D HN 0.308 nan 8.370 nan 0.000 0.491 166 E N 4.822 125.122 120.200 0.166 0.000 2.136 166 E HA -0.287 4.063 4.350 -0.001 0.000 0.202 166 E C 1.786 178.476 176.600 0.151 0.000 1.019 166 E CA 1.542 58.024 56.400 0.136 0.000 0.819 166 E CB -0.674 29.078 29.700 0.086 0.000 0.739 166 E HN 0.635 nan 8.360 nan 0.000 0.458 167 R N -1.784 118.827 120.500 0.186 0.000 2.303 167 R HA -0.002 4.338 4.340 -0.001 0.000 0.225 167 R C 0.912 177.179 176.300 -0.054 0.000 1.114 167 R CA 1.153 57.296 56.100 0.072 0.000 1.007 167 R CB -0.200 30.164 30.300 0.106 0.000 0.861 167 R HN 0.537 nan 8.270 nan 0.000 0.471 168 F N -0.063 120.002 119.950 0.192 0.000 2.698 168 F HA 0.261 4.788 4.527 -0.001 0.000 0.304 168 F C 0.528 176.486 175.800 0.264 0.000 1.108 168 F CA -0.524 57.625 58.000 0.249 0.000 1.263 168 F CB 0.443 39.559 39.000 0.193 0.000 1.013 168 F HN -0.293 nan 8.300 nan 0.000 0.532 169 R N 0.214 120.883 120.500 0.282 0.000 2.531 169 R HA 0.348 4.688 4.340 -0.001 0.000 0.273 169 R C 1.077 177.459 176.300 0.135 0.000 1.070 169 R CA -0.296 55.940 56.100 0.227 0.000 1.112 169 R CB 1.152 31.535 30.300 0.138 0.000 1.049 169 R HN 0.204 nan 8.270 nan 0.000 0.508 170 I N 1.081 121.710 120.570 0.098 0.000 2.235 170 I HA -0.148 4.022 4.170 -0.001 0.000 0.241 170 I C -0.029 176.067 176.117 -0.034 0.000 1.085 170 I CA 0.595 61.876 61.300 -0.033 0.000 1.378 170 I CB -0.115 37.818 38.000 -0.111 0.000 1.076 170 I HN 0.621 nan 8.210 nan 0.000 0.415 171 E N 3.226 123.429 120.200 0.005 0.000 2.708 171 E HA -0.238 4.111 4.350 -0.001 0.000 0.150 171 E C -0.424 176.169 176.600 -0.011 0.000 1.853 171 E CA 0.282 56.685 56.400 0.005 0.000 0.643 171 E CB -1.072 28.627 29.700 -0.002 0.000 1.078 171 E HN 0.373 nan 8.360 nan 0.000 0.345 172 K N 0.263 120.667 120.400 0.008 0.000 6.703 172 K HA -0.201 4.119 4.320 -0.001 0.000 0.800 172 K C -0.575 176.006 176.600 -0.032 0.000 2.378 172 K CA 0.739 57.031 56.287 0.008 0.000 1.724 172 K CB 0.093 32.594 32.500 0.002 0.000 2.267 172 K HN 0.516 nan 8.250 nan 0.000 0.261 173 R N 2.716 123.209 120.500 -0.011 0.000 2.437 173 R HA 0.500 4.840 4.340 -0.001 0.000 0.310 173 R C -0.220 176.100 176.300 0.034 0.000 0.955 173 R CA 0.083 56.147 56.100 -0.060 0.000 0.851 173 R CB 1.404 31.588 30.300 -0.193 0.000 1.161 173 R HN 0.603 nan 8.270 nan 0.000 0.446 174 T N 0.637 115.201 114.554 0.018 0.000 2.678 174 T HA 0.394 4.744 4.350 -0.001 0.000 0.260 174 T C 0.872 175.604 174.700 0.053 0.000 0.932 174 T CA -0.969 61.159 62.100 0.046 0.000 1.043 174 T CB 0.735 69.622 68.868 0.032 0.000 1.413 174 T HN 0.503 nan 8.240 nan 0.000 0.568 175 R N 0.134 120.667 120.500 0.056 0.000 2.148 175 R HA 0.096 4.435 4.340 -0.001 0.000 0.223 175 R C 1.045 177.371 176.300 0.044 0.000 1.088 175 R CA 0.598 56.735 56.100 0.062 0.000 0.985 175 R CB -0.218 30.118 30.300 0.060 0.000 0.880 175 R HN 0.430 nan 8.270 nan 0.000 0.451 176 R N 2.038 122.555 120.500 0.028 0.000 2.332 176 R HA 0.281 4.620 4.340 -0.001 0.000 0.306 176 R C -2.537 173.761 176.300 -0.004 0.000 1.117 176 R CA -1.932 54.176 56.100 0.013 0.000 1.108 176 R CB 1.047 31.353 30.300 0.010 0.000 1.126 176 R HN -0.088 nan 8.270 nan 0.000 0.548 177 P HA 0.141 nan 4.420 nan 0.000 0.271 177 P C -2.502 174.767 177.300 -0.051 0.000 1.218 177 P CA -1.153 61.921 63.100 -0.044 0.000 0.780 177 P CB 0.288 31.951 31.700 -0.061 0.000 0.901 178 P HA 0.085 nan 4.420 nan 0.000 0.265 178 P C -0.065 177.174 177.300 -0.102 0.000 1.193 178 P CA 0.249 63.301 63.100 -0.080 0.000 0.765 178 P CB -0.067 31.581 31.700 -0.088 0.000 0.823 179 K N 2.605 122.941 120.400 -0.107 0.000 2.079 179 K HA 0.143 4.462 4.320 -0.001 0.000 0.255 179 K C 0.324 176.787 176.600 -0.228 0.000 1.114 179 K CA -0.060 56.144 56.287 -0.139 0.000 1.056 179 K CB -1.505 30.924 32.500 -0.119 0.000 1.176 179 K HN 0.769 nan 8.250 nan 0.000 0.353 180 N N -0.447 118.093 118.700 -0.266 0.000 2.972 180 N HA 0.451 5.190 4.740 -0.001 0.000 0.262 180 N C 0.030 175.292 175.510 -0.413 0.000 1.478 180 N CA -1.195 51.590 53.050 -0.440 0.000 0.841 180 N CB 0.242 38.524 38.487 -0.340 0.000 1.512 180 N HN -0.032 nan 8.380 nan 0.000 0.548 181 F N 0.141 119.819 119.950 -0.455 0.000 2.146 181 F HA 0.184 4.710 4.527 -0.001 0.000 0.298 181 F C 2.556 178.279 175.800 -0.127 0.000 1.096 181 F CA 1.735 59.365 58.000 -0.617 0.000 1.275 181 F CB -1.188 37.275 39.000 -0.896 0.000 1.008 181 F HN 0.740 nan 8.300 nan 0.000 0.480 182 A N 0.322 123.243 122.820 0.169 0.000 1.877 182 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 182 A C 2.195 179.751 177.584 -0.048 0.000 1.186 182 A CA 1.923 54.075 52.037 0.191 0.000 0.620 182 A CB -0.861 18.209 19.000 0.118 0.000 0.822 182 A HN 0.351 nan 8.150 nan 0.000 0.443 183 N N -0.489 118.151 118.700 -0.099 0.000 2.244 183 N HA -0.094 4.645 4.740 -0.001 0.000 0.183 183 N C 1.676 177.165 175.510 -0.035 0.000 1.016 183 N CA 1.710 54.681 53.050 -0.132 0.000 0.866 183 N CB -0.502 37.905 38.487 -0.134 0.000 0.980 183 N HN 0.498 nan 8.380 nan 0.000 0.430 184 T N 1.958 116.537 114.554 0.042 0.000 2.746 184 T HA -0.004 4.346 4.350 -0.001 0.000 0.267 184 T C 2.162 176.962 174.700 0.167 0.000 1.039 184 T CA 0.649 62.830 62.100 0.136 0.000 1.142 184 T CB -0.113 68.921 68.868 0.275 0.000 0.866 184 T HN 0.144 nan 8.240 nan 0.000 0.444 185 L N 0.522 121.899 121.223 0.257 0.000 2.017 185 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 185 L C 2.520 179.489 176.870 0.166 0.000 1.073 185 L CA 0.898 55.911 54.840 0.288 0.000 0.745 185 L CB -0.628 41.796 42.059 0.609 0.000 0.894 185 L HN 0.217 nan 8.230 nan 0.000 0.432 186 I N -0.262 120.327 120.570 0.032 0.000 2.208 186 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 186 I C 2.670 178.757 176.117 -0.050 0.000 1.097 186 I CA 1.462 62.727 61.300 -0.058 0.000 1.363 186 I CB -1.199 36.631 38.000 -0.284 0.000 1.051 186 I HN 0.204 nan 8.210 nan 0.000 0.413 187 S N 0.733 116.408 115.700 -0.041 0.000 2.368 187 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 187 S C 1.914 176.472 174.600 -0.070 0.000 1.029 187 S CA 1.093 59.272 58.200 -0.035 0.000 0.988 187 S CB -0.501 62.704 63.200 0.008 0.000 0.838 187 S HN 0.374 nan 8.310 nan 0.000 0.462 188 F N 2.518 122.326 119.950 -0.236 0.000 2.102 188 F HA -0.003 4.524 4.527 -0.000 0.000 0.298 188 F C 2.360 177.869 175.800 -0.484 0.000 1.105 188 F CA 1.318 59.089 58.000 -0.380 0.000 1.239 188 F CB -1.069 37.612 39.000 -0.532 0.000 0.991 188 F HN 0.227 nan 8.300 nan 0.000 0.474 189 G N 0.018 108.578 108.800 -0.400 0.000 2.440 189 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.218 189 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.218 189 G C 1.558 176.283 174.900 -0.291 0.000 1.154 189 G CA 1.138 46.127 45.100 -0.184 0.000 0.767 189 G HN 0.336 nan 8.290 nan 0.000 0.552 190 N N 0.910 119.416 118.700 -0.324 0.000 2.084 190 N HA -0.080 4.659 4.740 -0.001 0.000 0.190 190 N C 2.619 177.538 175.510 -0.986 0.000 1.030 190 N CA 1.382 54.057 53.050 -0.625 0.000 0.849 190 N CB -0.553 37.644 38.487 -0.484 0.000 1.012 190 N HN 0.247 nan 8.380 nan 0.000 0.423 191 S N 1.106 116.452 115.700 -0.590 0.000 2.365 191 S HA -0.095 4.375 4.470 -0.001 0.000 0.225 191 S C 2.068 176.432 174.600 -0.392 0.000 1.039 191 S CA 0.871 58.853 58.200 -0.363 0.000 1.033 191 S CB -0.462 62.538 63.200 -0.333 0.000 0.887 191 S HN 0.271 nan 8.310 nan 0.000 0.447 192 L N 0.496 121.355 121.223 -0.606 0.000 2.046 192 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 192 L C 2.472 179.164 176.870 -0.297 0.000 1.077 192 L CA 0.959 55.421 54.840 -0.630 0.000 0.747 192 L CB -0.586 40.750 42.059 -1.205 0.000 0.896 192 L HN 0.296 nan 8.230 nan 0.000 0.432 193 L N -1.023 120.068 121.223 -0.220 0.000 2.046 193 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 193 L C 2.498 179.421 176.870 0.089 0.000 1.077 193 L CA 1.818 56.687 54.840 0.048 0.000 0.747 193 L CB -0.731 41.347 42.059 0.032 0.000 0.896 193 L HN 0.097 nan 8.230 nan 0.000 0.432 194 Y N -0.062 120.237 120.300 -0.003 0.000 2.181 194 Y HA -0.174 4.375 4.550 -0.001 0.000 0.288 194 Y C 2.690 178.571 175.900 -0.032 0.000 1.146 194 Y CA 1.504 59.595 58.100 -0.014 0.000 1.164 194 Y CB -1.773 36.672 38.460 -0.025 0.000 0.982 194 Y HN 0.215 nan 8.280 nan 0.000 0.515 195 T N -1.099 113.516 114.554 0.101 0.000 2.867 195 T HA -0.130 4.220 4.350 -0.001 0.000 0.268 195 T C 1.946 176.694 174.700 0.080 0.000 1.057 195 T CA 1.786 63.906 62.100 0.033 0.000 1.136 195 T CB -0.443 68.388 68.868 -0.061 0.000 0.874 195 T HN 0.337 nan 8.240 nan 0.000 0.466 196 T N 1.848 116.462 114.554 0.101 0.000 2.737 196 T HA -0.047 4.303 4.350 -0.001 0.000 0.265 196 T C 2.199 176.949 174.700 0.082 0.000 1.038 196 T CA 0.866 63.040 62.100 0.123 0.000 1.144 196 T CB -0.415 68.551 68.868 0.164 0.000 0.866 196 T HN 0.158 nan 8.240 nan 0.000 0.434 197 V N 1.611 121.563 119.914 0.064 0.000 2.515 197 V HA -0.085 4.034 4.120 -0.001 0.000 0.250 197 V C 2.346 178.440 176.094 -0.001 0.000 1.058 197 V CA 0.993 63.306 62.300 0.023 0.000 1.064 197 V CB -0.681 31.175 31.823 0.054 0.000 0.675 197 V HN 0.290 nan 8.190 nan 0.000 0.461 198 L N 1.454 122.672 121.223 -0.008 0.000 1.955 198 L HA -0.176 4.164 4.340 -0.001 0.000 0.213 198 L C 2.807 179.666 176.870 -0.017 0.000 1.072 198 L CA 2.688 57.452 54.840 -0.127 0.000 0.755 198 L CB -1.028 40.936 42.059 -0.159 0.000 0.888 198 L HN 0.512 nan 8.230 nan 0.000 0.432 199 S N -1.095 114.757 115.700 0.255 0.000 2.419 199 S HA -0.197 4.273 4.470 -0.001 0.000 0.235 199 S C 2.094 176.852 174.600 0.263 0.000 1.019 199 S CA 1.516 59.975 58.200 0.430 0.000 0.982 199 S CB -1.000 62.544 63.200 0.573 0.000 0.789 199 S HN 0.495 nan 8.310 nan 0.000 0.490 200 L N 0.537 121.842 121.223 0.136 0.000 2.056 200 L HA 0.017 4.357 4.340 -0.001 0.000 0.207 200 L C 2.611 179.504 176.870 0.040 0.000 1.078 200 L CA 1.223 56.108 54.840 0.076 0.000 0.749 200 L CB -0.586 41.486 42.059 0.020 0.000 0.901 200 L HN 0.303 nan 8.230 nan 0.000 0.433 201 I N -1.146 119.407 120.570 -0.028 0.000 2.208 201 I HA -0.339 3.830 4.170 -0.001 0.000 0.245 201 I C 2.026 178.102 176.117 -0.069 0.000 1.097 201 I CA 1.422 62.674 61.300 -0.081 0.000 1.363 201 I CB -0.272 37.619 38.000 -0.182 0.000 1.051 201 I HN 0.185 nan 8.210 nan 0.000 0.413 202 Y N 0.845 121.116 120.300 -0.048 0.000 2.680 202 Y HA -0.124 4.425 4.550 -0.001 0.000 0.303 202 Y C 1.922 177.744 175.900 -0.131 0.000 1.166 202 Y CA 0.716 58.714 58.100 -0.171 0.000 1.344 202 Y CB -0.588 37.730 38.460 -0.236 0.000 1.002 202 Y HN 0.334 nan 8.280 nan 0.000 0.537 203 Q N -0.751 119.112 119.800 0.106 0.000 2.219 203 Q HA 0.108 4.447 4.340 -0.001 0.000 0.209 203 Q C 0.807 176.781 176.000 -0.043 0.000 0.854 203 Q CA 0.220 56.053 55.803 0.051 0.000 0.960 203 Q CB 0.580 29.358 28.738 0.066 0.000 1.116 203 Q HN 0.361 nan 8.270 nan 0.000 0.500 204 T N -4.045 110.468 114.554 -0.068 0.000 2.804 204 T HA 0.259 4.609 4.350 -0.001 0.000 0.272 204 T C 0.282 174.903 174.700 -0.130 0.000 0.986 204 T CA -0.649 61.369 62.100 -0.137 0.000 0.999 204 T CB 0.768 69.625 68.868 -0.018 0.000 1.307 204 T HN 0.145 nan 8.240 nan 0.000 0.586 205 H N -0.852 118.302 119.070 0.140 0.000 2.529 205 H HA 0.451 5.006 4.556 -0.001 0.000 0.277 205 H C -0.053 175.435 175.328 0.268 0.000 1.004 205 H CA -0.408 55.775 56.048 0.224 0.000 1.167 205 H CB -0.154 29.732 29.762 0.205 0.000 1.445 205 H HN 0.107 nan 8.280 nan 0.000 0.554 206 L N 0.978 122.346 121.223 0.241 0.000 2.334 206 L HA 0.155 4.494 4.340 -0.001 0.000 0.277 206 L C 0.286 177.272 176.870 0.192 0.000 1.075 206 L CA -0.428 54.511 54.840 0.164 0.000 0.804 206 L CB 1.129 43.253 42.059 0.109 0.000 1.174 206 L HN 0.263 nan 8.230 nan 0.000 0.438 207 D N 3.857 124.336 120.400 0.131 0.000 2.232 207 D HA 0.201 4.840 4.640 -0.001 0.000 0.242 207 D C -1.875 174.464 176.300 0.064 0.000 1.093 207 D CA -1.563 52.536 54.000 0.166 0.000 0.845 207 D CB 2.367 43.236 40.800 0.114 0.000 1.124 207 D HN 0.261 nan 8.370 nan 0.000 0.467 208 P HA 0.084 nan 4.420 nan 0.000 0.245 208 P C 0.897 178.272 177.300 0.125 0.000 1.206 208 P CA 0.238 63.346 63.100 0.013 0.000 0.781 208 P CB 0.379 31.971 31.700 -0.180 0.000 0.994 209 R N -0.398 120.175 120.500 0.120 0.000 2.280 209 R HA 0.175 4.514 4.340 -0.001 0.000 0.207 209 R C 0.779 177.011 176.300 -0.114 0.000 1.043 209 R CA 0.490 56.599 56.100 0.014 0.000 1.006 209 R CB -0.217 30.067 30.300 -0.026 0.000 0.885 209 R HN 0.252 nan 8.270 nan 0.000 0.467 210 I N 0.528 121.020 120.570 -0.131 0.000 2.382 210 I HA 0.325 4.495 4.170 -0.001 0.000 0.286 210 I C 0.297 176.219 176.117 -0.324 0.000 1.002 210 I CA -0.689 60.440 61.300 -0.285 0.000 1.135 210 I CB 1.903 39.734 38.000 -0.282 0.000 1.288 210 I HN -0.000 nan 8.210 nan 0.000 0.448 211 G N 3.684 112.263 108.800 -0.368 0.000 2.644 211 G HA2 0.531 4.491 3.960 -0.001 0.000 0.307 211 G HA3 0.531 4.491 3.960 -0.001 0.000 0.307 211 G C -0.823 173.825 174.900 -0.421 0.000 1.250 211 G CA -0.063 44.878 45.100 -0.265 0.000 0.996 211 G HN 0.508 nan 8.290 nan 0.000 0.489 212 Y N -0.874 119.554 120.300 0.214 0.000 2.697 212 Y HA 0.222 4.772 4.550 0.000 0.000 0.268 212 Y C 2.232 178.184 175.900 0.086 0.000 1.092 212 Y CA -0.137 58.070 58.100 0.178 0.000 1.304 212 Y CB -0.416 38.113 38.460 0.115 0.000 1.446 212 Y HN 0.400 nan 8.280 nan 0.000 0.491 213 L N 0.560 121.892 121.223 0.182 0.000 1.976 213 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 213 L C 0.180 177.006 176.870 -0.073 0.000 1.071 213 L CA 1.790 56.629 54.840 -0.002 0.000 0.746 213 L CB -1.003 41.002 42.059 -0.090 0.000 0.890 213 L HN 0.172 nan 8.230 nan 0.000 0.432 214 H N 0.096 119.194 119.070 0.047 0.000 2.707 214 H HA 0.192 4.748 4.556 -0.001 0.000 0.359 214 H C 0.033 175.401 175.328 0.065 0.000 1.113 214 H CA -0.040 56.028 56.048 0.034 0.000 1.422 214 H CB 0.245 30.007 29.762 0.001 0.000 1.443 214 H HN 0.269 nan 8.280 nan 0.000 0.591 215 E N 1.331 121.642 120.200 0.186 0.000 2.392 215 E HA -0.005 4.344 4.350 -0.001 0.000 0.264 215 E C -0.485 176.179 176.600 0.107 0.000 1.024 215 E CA -0.286 56.228 56.400 0.190 0.000 0.903 215 E CB 0.544 30.329 29.700 0.141 0.000 0.963 215 E HN 0.576 nan 8.360 nan 0.000 0.432 216 T N 5.847 120.417 114.554 0.026 0.000 3.176 216 T HA 0.087 4.436 4.350 -0.001 0.000 0.301 216 T C -0.082 174.487 174.700 -0.219 0.000 1.115 216 T CA -0.591 61.343 62.100 -0.276 0.000 1.027 216 T CB -0.450 67.953 68.868 -0.775 0.000 1.063 216 T HN 0.490 nan 8.240 nan 0.000 0.669 217 N N 1.253 119.883 118.700 -0.116 0.000 2.948 217 N HA 0.372 5.112 4.740 -0.001 0.000 0.323 217 N C 0.253 175.661 175.510 -0.170 0.000 1.374 217 N CA -1.132 51.889 53.050 -0.048 0.000 0.765 217 N CB -0.007 38.541 38.487 0.101 0.000 1.152 217 N HN 0.222 nan 8.380 nan 0.000 0.528 218 F N -0.876 119.035 119.950 -0.064 0.000 2.773 218 F HA 0.315 4.842 4.527 -0.000 0.000 0.304 218 F C 1.317 177.061 175.800 -0.093 0.000 1.129 218 F CA -0.435 57.520 58.000 -0.075 0.000 1.378 218 F CB 0.003 38.971 39.000 -0.053 0.000 1.095 218 F HN 0.158 nan 8.300 nan 0.000 0.565 219 R N 1.030 121.536 120.500 0.009 0.000 2.756 219 R HA 0.006 4.345 4.340 -0.001 0.000 0.264 219 R C 1.438 177.633 176.300 -0.175 0.000 1.026 219 R CA 0.053 56.115 56.100 -0.062 0.000 1.121 219 R CB 0.567 30.826 30.300 -0.068 0.000 0.999 219 R HN 0.261 nan 8.270 nan 0.000 0.449 220 R N 1.623 121.972 120.500 -0.253 0.000 2.062 220 R HA -0.037 4.303 4.340 -0.001 0.000 0.231 220 R C -0.052 175.726 176.300 -0.870 0.000 1.136 220 R CA 1.286 57.026 56.100 -0.600 0.000 0.948 220 R CB 0.010 29.892 30.300 -0.697 0.000 0.845 220 R HN 0.351 nan 8.270 nan 0.000 0.430 221 F N -1.893 118.018 119.950 -0.065 0.000 2.565 221 F HA 0.325 4.851 4.527 -0.001 0.000 0.313 221 F C 0.557 176.264 175.800 -0.156 0.000 1.091 221 F CA -0.768 57.174 58.000 -0.097 0.000 0.915 221 F CB 2.453 41.406 39.000 -0.078 0.000 1.208 221 F HN -0.259 nan 8.300 nan 0.000 0.453 222 S N 0.703 116.417 115.700 0.024 0.000 2.818 222 S HA 0.034 4.504 4.470 -0.001 0.000 0.251 222 S C 1.379 175.951 174.600 -0.047 0.000 1.083 222 S CA -0.105 58.045 58.200 -0.082 0.000 0.871 222 S CB 0.038 63.188 63.200 -0.085 0.000 0.831 222 S HN 0.605 nan 8.310 nan 0.000 0.470 223 L N 4.378 125.601 121.223 -0.001 0.000 2.083 223 L HA -0.060 4.280 4.340 -0.001 0.000 0.209 223 L C 1.964 178.857 176.870 0.037 0.000 1.083 223 L CA 1.720 56.587 54.840 0.045 0.000 0.752 223 L CB -0.698 41.397 42.059 0.060 0.000 0.899 223 L HN 0.419 nan 8.230 nan 0.000 0.433 224 N N -0.721 117.971 118.700 -0.014 0.000 2.188 224 N HA -0.204 4.536 4.740 -0.001 0.000 0.184 224 N C 1.703 177.206 175.510 -0.011 0.000 1.018 224 N CA 1.493 54.536 53.050 -0.012 0.000 0.858 224 N CB -0.732 37.724 38.487 -0.051 0.000 0.989 224 N HN 0.248 nan 8.380 nan 0.000 0.426 225 L N 1.682 122.803 121.223 -0.171 0.000 1.994 225 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 225 L C 1.951 178.857 176.870 0.060 0.000 1.071 225 L CA 1.611 56.266 54.840 -0.308 0.000 0.745 225 L CB -1.281 40.287 42.059 -0.817 0.000 0.892 225 L HN 0.037 nan 8.230 nan 0.000 0.431 226 D N -0.418 120.084 120.400 0.169 0.000 2.127 226 D HA -0.209 4.430 4.640 -0.001 0.000 0.190 226 D C 2.222 178.635 176.300 0.188 0.000 1.000 226 D CA 1.306 55.458 54.000 0.254 0.000 0.839 226 D CB -0.127 40.811 40.800 0.231 0.000 0.955 226 D HN 0.131 nan 8.370 nan 0.000 0.446 227 I N 0.612 121.290 120.570 0.180 0.000 2.546 227 I HA -0.084 4.086 4.170 -0.001 0.000 0.255 227 I C 2.328 178.638 176.117 0.322 0.000 1.163 227 I CA 0.501 61.934 61.300 0.220 0.000 1.457 227 I CB -1.303 36.815 38.000 0.196 0.000 1.092 227 I HN -0.103 nan 8.210 nan 0.000 0.434 228 A N 0.763 123.761 122.820 0.296 0.000 2.024 228 A HA -0.182 4.138 4.320 -0.001 0.000 0.220 228 A C 2.112 179.890 177.584 0.323 0.000 1.164 228 A CA 1.270 53.529 52.037 0.370 0.000 0.643 228 A CB -0.387 18.914 19.000 0.503 0.000 0.806 228 A HN 0.377 nan 8.150 nan 0.000 0.451 229 E N -0.170 120.175 120.200 0.241 0.000 2.118 229 E HA -0.184 4.165 4.350 -0.001 0.000 0.195 229 E C 1.780 178.399 176.600 0.032 0.000 0.992 229 E CA 1.000 57.481 56.400 0.135 0.000 0.804 229 E CB -0.425 29.325 29.700 0.084 0.000 0.741 229 E HN 0.553 nan 8.360 nan 0.000 0.458 230 L N -0.671 120.554 121.223 0.004 0.000 2.191 230 L HA -0.117 4.222 4.340 -0.001 0.000 0.212 230 L C 1.836 178.476 176.870 -0.383 0.000 1.103 230 L CA 1.342 56.037 54.840 -0.241 0.000 0.769 230 L CB -0.316 41.502 42.059 -0.401 0.000 0.908 230 L HN 0.044 nan 8.230 nan 0.000 0.438 231 F N -1.827 118.144 119.950 0.036 0.000 2.678 231 F HA 0.137 4.663 4.527 -0.001 0.000 0.305 231 F C 2.010 177.841 175.800 0.053 0.000 1.090 231 F CA -0.161 57.868 58.000 0.048 0.000 1.272 231 F CB -0.161 38.877 39.000 0.064 0.000 1.060 231 F HN -0.163 nan 8.300 nan 0.000 0.576 232 K N 0.823 121.312 120.400 0.149 0.000 2.074 232 K HA -0.161 4.158 4.320 -0.001 0.000 0.209 232 K C -0.812 175.822 176.600 0.056 0.000 1.048 232 K CA 1.869 58.221 56.287 0.108 0.000 0.926 232 K CB -1.173 31.369 32.500 0.070 0.000 0.713 232 K HN 0.165 nan 8.250 nan 0.000 0.444 233 P HA -0.162 nan 4.420 nan 0.000 0.213 233 P C 0.935 178.318 177.300 0.140 0.000 1.170 233 P CA 1.726 64.719 63.100 -0.179 0.000 0.893 233 P CB 0.017 31.560 31.700 -0.262 0.000 0.784 234 A N -1.186 121.773 122.820 0.232 0.000 2.067 234 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 234 A C 2.124 179.855 177.584 0.246 0.000 1.158 234 A CA 1.689 53.901 52.037 0.292 0.000 0.661 234 A CB -1.317 17.816 19.000 0.222 0.000 0.801 234 A HN 0.073 nan 8.150 nan 0.000 0.452 235 V N -1.995 118.058 119.914 0.232 0.000 2.743 235 V HA -0.022 4.098 4.120 -0.001 0.000 0.237 235 V C 2.311 178.558 176.094 0.256 0.000 1.113 235 V CA 1.205 63.625 62.300 0.199 0.000 1.141 235 V CB -0.004 31.933 31.823 0.191 0.000 0.873 235 V HN 0.252 nan 8.190 nan 0.000 0.486 236 V N 0.267 120.350 119.914 0.281 0.000 2.374 236 V HA -0.087 4.032 4.120 -0.001 0.000 0.241 236 V C 2.180 178.480 176.094 0.344 0.000 1.034 236 V CA 1.866 64.365 62.300 0.332 0.000 1.037 236 V CB -0.433 31.547 31.823 0.263 0.000 0.682 236 V HN 0.491 nan 8.190 nan 0.000 0.463 237 D N 0.744 121.314 120.400 0.284 0.000 2.097 237 D HA -0.119 4.521 4.640 -0.001 0.000 0.197 237 D C 2.426 179.005 176.300 0.465 0.000 0.984 237 D CA 1.858 56.054 54.000 0.328 0.000 0.826 237 D CB -0.402 40.412 40.800 0.024 0.000 0.973 237 D HN 0.378 nan 8.370 nan 0.000 0.460 238 R N 0.942 121.742 120.500 0.500 0.000 2.112 238 R HA -0.145 4.194 4.340 -0.001 0.000 0.242 238 R C 2.315 178.763 176.300 0.246 0.000 1.137 238 R CA 1.769 58.139 56.100 0.450 0.000 0.944 238 R CB -1.654 28.861 30.300 0.360 0.000 0.857 238 R HN 0.272 nan 8.270 nan 0.000 0.435 239 L N -0.423 120.922 121.223 0.204 0.000 2.083 239 L HA 0.034 4.374 4.340 -0.001 0.000 0.209 239 L C 2.351 179.274 176.870 0.089 0.000 1.083 239 L CA 2.037 56.921 54.840 0.073 0.000 0.752 239 L CB -0.576 41.486 42.059 0.005 0.000 0.899 239 L HN 0.528 nan 8.230 nan 0.000 0.433 240 F N -0.284 119.740 119.950 0.123 0.000 2.051 240 F HA -0.233 4.293 4.527 -0.001 0.000 0.296 240 F C 2.014 177.893 175.800 0.132 0.000 1.122 240 F CA 1.988 60.090 58.000 0.171 0.000 1.201 240 F CB -0.706 38.433 39.000 0.232 0.000 0.978 240 F HN 0.031 nan 8.300 nan 0.000 0.472 241 L N 0.489 121.542 121.223 -0.285 0.000 1.989 241 L HA -0.300 4.039 4.340 -0.001 0.000 0.211 241 L C 2.468 179.182 176.870 -0.259 0.000 1.071 241 L CA 1.968 56.570 54.840 -0.396 0.000 0.749 241 L CB -1.170 40.860 42.059 -0.048 0.000 0.890 241 L HN 0.308 nan 8.230 nan 0.000 0.431 242 N N 0.457 119.088 118.700 -0.114 0.000 2.060 242 N HA -0.223 4.516 4.740 -0.001 0.000 0.195 242 N C 1.788 177.217 175.510 -0.135 0.000 1.028 242 N CA 1.781 54.772 53.050 -0.098 0.000 0.861 242 N CB -0.281 38.175 38.487 -0.052 0.000 1.029 242 N HN 0.209 nan 8.380 nan 0.000 0.428 243 L N -0.196 120.939 121.223 -0.147 0.000 2.027 243 L HA -0.111 4.229 4.340 -0.001 0.000 0.206 243 L C 2.456 179.215 176.870 -0.185 0.000 1.074 243 L CA 1.272 56.025 54.840 -0.145 0.000 0.745 243 L CB -0.653 41.335 42.059 -0.119 0.000 0.898 243 L HN 0.188 nan 8.230 nan 0.000 0.433 244 V N -2.915 116.846 119.914 -0.255 0.000 2.379 244 V HA -0.138 3.982 4.120 -0.001 0.000 0.245 244 V C 2.197 178.059 176.094 -0.388 0.000 1.044 244 V CA 1.775 63.843 62.300 -0.386 0.000 1.036 244 V CB -0.787 30.808 31.823 -0.379 0.000 0.664 244 V HN 0.360 nan 8.190 nan 0.000 0.453 245 N N 1.007 119.534 118.700 -0.288 0.000 2.084 245 N HA -0.121 4.619 4.740 -0.001 0.000 0.190 245 N C 1.969 177.378 175.510 -0.167 0.000 1.030 245 N CA 2.309 55.236 53.050 -0.204 0.000 0.849 245 N CB -0.956 37.438 38.487 -0.155 0.000 1.012 245 N HN 0.569 nan 8.380 nan 0.000 0.423 246 T N 0.701 115.165 114.554 -0.151 0.000 2.803 246 T HA -0.049 4.300 4.350 -0.001 0.000 0.269 246 T C 0.700 175.328 174.700 -0.120 0.000 1.052 246 T CA 0.749 62.779 62.100 -0.115 0.000 1.136 246 T CB 0.134 68.943 68.868 -0.099 0.000 0.864 246 T HN 0.274 nan 8.240 nan 0.000 0.467 247 R N -1.090 119.310 120.500 -0.167 0.000 3.584 247 R HA -0.173 4.167 4.340 -0.001 0.000 0.488 247 R C 1.379 177.628 176.300 -0.084 0.000 0.869 247 R CA 0.924 56.928 56.100 -0.161 0.000 1.325 247 R CB -1.732 28.498 30.300 -0.118 0.000 2.015 247 R HN 0.469 nan 8.270 nan 0.000 0.489 248 Q N 0.355 120.108 119.800 -0.078 0.000 2.096 248 Q HA -0.072 4.267 4.340 -0.001 0.000 0.208 248 Q C 0.828 176.821 176.000 -0.011 0.000 0.993 248 Q CA 1.423 57.200 55.803 -0.042 0.000 0.862 248 Q CB 0.029 28.721 28.738 -0.076 0.000 0.915 248 Q HN 0.268 nan 8.270 nan 0.000 0.416 249 I N 1.842 122.370 120.570 -0.070 0.000 2.342 249 I HA 0.131 4.301 4.170 -0.001 0.000 0.291 249 I C -0.097 176.089 176.117 0.115 0.000 1.010 249 I CA -0.130 61.163 61.300 -0.013 0.000 1.308 249 I CB 0.488 38.489 38.000 0.003 0.000 1.400 249 I HN 0.306 nan 8.210 nan 0.000 0.488 250 N N 4.483 123.421 118.700 0.397 0.000 3.229 250 N HA 0.256 4.996 4.740 -0.001 0.000 0.315 250 N C 0.607 176.280 175.510 0.272 0.000 1.520 250 N CA -0.737 52.464 53.050 0.251 0.000 0.769 250 N CB 0.621 39.154 38.487 0.076 0.000 1.766 250 N HN 0.390 nan 8.380 nan 0.000 0.618 251 E N -1.044 119.234 120.200 0.130 0.000 2.204 251 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 251 E C 1.351 178.007 176.600 0.093 0.000 0.990 251 E CA 1.860 58.248 56.400 -0.021 0.000 0.821 251 E CB -0.847 28.861 29.700 0.013 0.000 0.750 251 E HN 0.732 nan 8.360 nan 0.000 0.477 252 K N 1.251 121.629 120.400 -0.037 0.000 2.574 252 K HA -0.085 4.235 4.320 -0.001 0.000 0.193 252 K C 1.365 177.827 176.600 -0.230 0.000 1.035 252 K CA 1.301 57.508 56.287 -0.134 0.000 0.982 252 K CB -1.166 31.201 32.500 -0.220 0.000 0.795 252 K HN 0.525 nan 8.250 nan 0.000 0.491 253 H N -1.962 117.060 119.070 -0.080 0.000 2.551 253 H HA 0.353 4.909 4.556 -0.001 0.000 0.271 253 H C -0.512 174.518 175.328 -0.497 0.000 0.984 253 H CA -0.318 55.544 56.048 -0.309 0.000 1.164 253 H CB 0.132 29.623 29.762 -0.452 0.000 1.437 253 H HN 0.423 nan 8.280 nan 0.000 0.550 254 F N 0.311 120.313 119.950 0.086 0.000 2.538 254 F HA 0.369 4.895 4.527 -0.001 0.000 0.325 254 F C -0.286 175.570 175.800 0.093 0.000 1.066 254 F CA -1.137 56.933 58.000 0.118 0.000 0.946 254 F CB 1.683 40.840 39.000 0.262 0.000 1.199 254 F HN -0.096 nan 8.300 nan 0.000 0.473 255 D N 0.369 120.929 120.400 0.267 0.000 2.738 255 D HA 0.240 4.879 4.640 -0.001 0.000 0.237 255 D C -1.004 175.375 176.300 0.132 0.000 1.123 255 D CA -0.504 53.587 54.000 0.152 0.000 0.856 255 D CB 2.011 42.861 40.800 0.083 0.000 1.552 255 D HN 0.319 nan 8.370 nan 0.000 0.480 256 E N 1.799 122.052 120.200 0.089 0.000 2.028 256 E HA 0.418 4.768 4.350 -0.001 0.000 0.266 256 E C -0.512 176.108 176.600 0.033 0.000 0.962 256 E CA -0.237 56.196 56.400 0.054 0.000 0.784 256 E CB 1.226 30.948 29.700 0.038 0.000 1.114 256 E HN 0.475 nan 8.360 nan 0.000 0.414 262 M N 3.237 122.948 119.600 0.185 0.000 2.470 262 M HA 0.743 5.222 4.480 -0.001 0.000 0.285 262 M C -1.469 174.924 176.300 0.156 0.000 1.213 262 M CA -0.597 54.795 55.300 0.154 0.000 0.901 262 M CB 1.802 34.439 32.600 0.062 0.000 1.718 262 M HN 0.560 nan 8.290 nan 0.000 0.469 263 L N 2.575 123.784 121.223 -0.025 0.000 2.506 263 L HA 0.325 4.664 4.340 -0.001 0.000 0.281 263 L C 0.625 177.352 176.870 -0.238 0.000 1.228 263 L CA 0.373 55.021 54.840 -0.320 0.000 0.850 263 L CB 0.380 42.077 42.059 -0.604 0.000 1.110 263 L HN 0.935 nan 8.230 nan 0.000 0.496 264 N N 1.778 120.330 118.700 -0.246 0.000 2.399 264 N HA 0.002 4.742 4.740 -0.001 0.000 0.250 264 N C 0.629 176.064 175.510 -0.125 0.000 1.272 264 N CA -0.361 52.613 53.050 -0.127 0.000 0.928 264 N CB 0.473 38.917 38.487 -0.071 0.000 1.158 264 N HN 0.522 nan 8.380 nan 0.000 0.463 265 D N 0.975 121.337 120.400 -0.062 0.000 2.149 265 D HA -0.148 4.492 4.640 -0.001 0.000 0.198 265 D C 1.151 177.435 176.300 -0.026 0.000 0.990 265 D CA 1.519 55.497 54.000 -0.037 0.000 0.839 265 D CB 0.202 40.996 40.800 -0.010 0.000 0.948 265 D HN 0.525 nan 8.370 nan 0.000 0.460 266 E N -0.075 120.121 120.200 -0.008 0.000 2.107 266 E HA 0.003 4.353 4.350 -0.001 0.000 0.191 266 E C 2.164 178.764 176.600 -0.000 0.000 0.982 266 E CA 0.986 57.404 56.400 0.029 0.000 0.809 266 E CB -0.574 29.172 29.700 0.076 0.000 0.756 266 E HN 0.292 nan 8.360 nan 0.000 0.459 267 G N 0.728 109.496 108.800 -0.055 0.000 2.422 267 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.218 267 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.218 267 G C 1.414 176.168 174.900 -0.243 0.000 1.140 267 G CA 0.559 45.485 45.100 -0.291 0.000 0.775 267 G HN 0.148 nan 8.290 nan 0.000 0.545 268 K N 0.593 120.857 120.400 -0.226 0.000 2.001 268 K HA -0.038 4.281 4.320 -0.001 0.000 0.208 268 K C 2.961 179.600 176.600 0.064 0.000 1.048 268 K CA 1.362 57.544 56.287 -0.175 0.000 0.932 268 K CB -0.196 32.219 32.500 -0.142 0.000 0.715 268 K HN 0.218 nan 8.250 nan 0.000 0.437 269 S N 1.546 117.268 115.700 0.036 0.000 2.365 269 S HA -0.175 4.295 4.470 -0.001 0.000 0.225 269 S C 1.848 176.492 174.600 0.073 0.000 1.039 269 S CA 1.245 59.485 58.200 0.066 0.000 1.033 269 S CB -0.299 62.925 63.200 0.038 0.000 0.887 269 S HN 0.191 nan 8.310 nan 0.000 0.447 270 L N 0.680 121.915 121.223 0.020 0.000 2.046 270 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 270 L C 1.922 178.824 176.870 0.053 0.000 1.077 270 L CA 1.621 56.455 54.840 -0.008 0.000 0.747 270 L CB -0.703 41.279 42.059 -0.129 0.000 0.896 270 L HN 0.294 nan 8.230 nan 0.000 0.432 271 F N -1.065 118.875 119.950 -0.016 0.000 2.075 271 F HA -0.227 4.299 4.527 -0.001 0.000 0.297 271 F C 2.255 178.166 175.800 0.185 0.000 1.113 271 F CA 1.947 60.007 58.000 0.100 0.000 1.218 271 F CB -0.165 38.929 39.000 0.158 0.000 0.984 271 F HN -0.102 nan 8.300 nan 0.000 0.472 272 V N 0.620 120.822 119.914 0.479 0.000 2.332 272 V HA -0.352 3.768 4.120 -0.001 0.000 0.248 272 V C 2.699 178.954 176.094 0.268 0.000 1.055 272 V CA 2.577 65.094 62.300 0.362 0.000 1.038 272 V CB -1.593 30.379 31.823 0.249 0.000 0.651 272 V HN 0.457 nan 8.190 nan 0.000 0.450 273 K N 0.323 120.825 120.400 0.170 0.000 2.009 273 K HA -0.267 4.052 4.320 -0.001 0.000 0.210 273 K C 1.869 178.516 176.600 0.079 0.000 1.049 273 K CA 2.121 58.470 56.287 0.102 0.000 0.929 273 K CB -1.191 31.344 32.500 0.059 0.000 0.714 273 K HN 0.647 nan 8.250 nan 0.000 0.440 274 N N -1.297 117.431 118.700 0.048 0.000 2.188 274 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 274 N C 1.857 177.378 175.510 0.018 0.000 1.018 274 N CA 1.542 54.584 53.050 -0.013 0.000 0.858 274 N CB -0.164 38.257 38.487 -0.110 0.000 0.989 274 N HN 0.614 nan 8.380 nan 0.000 0.426 275 Y N 2.587 122.866 120.300 -0.034 0.000 2.114 275 Y HA -0.160 4.389 4.550 -0.001 0.000 0.284 275 Y C 2.293 178.215 175.900 0.036 0.000 1.143 275 Y CA 1.533 59.650 58.100 0.028 0.000 1.135 275 Y CB -0.169 38.391 38.460 0.168 0.000 0.980 275 Y HN -0.075 nan 8.280 nan 0.000 0.499 276 E N 0.139 120.428 120.200 0.150 0.000 2.160 276 E HA -0.278 4.071 4.350 -0.001 0.000 0.195 276 E C 2.450 179.018 176.600 -0.054 0.000 0.991 276 E CA 1.625 58.043 56.400 0.029 0.000 0.810 276 E CB -0.725 29.043 29.700 0.114 0.000 0.742 276 E HN 0.796 nan 8.360 nan 0.000 0.466 277 Q N 0.828 120.610 119.800 -0.030 0.000 2.046 277 Q HA 0.046 4.386 4.340 -0.001 0.000 0.200 277 Q C 2.337 178.291 176.000 -0.076 0.000 0.975 277 Q CA 1.909 57.686 55.803 -0.043 0.000 0.836 277 Q CB -0.942 27.782 28.738 -0.024 0.000 0.896 277 Q HN 0.362 nan 8.270 nan 0.000 0.428 278 A N 0.269 123.026 122.820 -0.105 0.000 1.978 278 A HA -0.038 4.282 4.320 -0.001 0.000 0.220 278 A C 2.373 179.865 177.584 -0.152 0.000 1.170 278 A CA 1.540 53.509 52.037 -0.114 0.000 0.636 278 A CB -0.417 18.512 19.000 -0.119 0.000 0.810 278 A HN 0.592 nan 8.150 nan 0.000 0.448 279 L N -1.711 119.363 121.223 -0.249 0.000 2.156 279 L HA -0.071 4.268 4.340 -0.001 0.000 0.208 279 L C 2.415 179.207 176.870 -0.130 0.000 1.095 279 L CA 1.108 55.807 54.840 -0.236 0.000 0.770 279 L CB -0.124 41.740 42.059 -0.323 0.000 0.914 279 L HN 0.349 nan 8.230 nan 0.000 0.439 280 R N -0.839 119.601 120.500 -0.101 0.000 2.397 280 R HA 0.082 4.421 4.340 -0.001 0.000 0.241 280 R C 0.307 176.584 176.300 -0.039 0.000 0.914 280 R CA -0.209 55.848 56.100 -0.072 0.000 1.071 280 R CB 0.297 30.555 30.300 -0.070 0.000 1.116 280 R HN 0.192 nan 8.270 nan 0.000 0.524 281 E N 2.413 122.596 120.200 -0.029 0.000 2.414 281 E HA -0.021 4.328 4.350 -0.001 0.000 0.263 281 E C -0.497 176.122 176.600 0.030 0.000 1.000 281 E CA 0.172 56.572 56.400 0.001 0.000 0.914 281 E CB 0.707 30.406 29.700 -0.002 0.000 0.948 281 E HN 0.039 nan 8.360 nan 0.000 0.444 282 T N 1.217 115.815 114.554 0.073 0.000 2.797 282 T HA 0.564 4.913 4.350 -0.001 0.000 0.279 282 T C -0.114 174.684 174.700 0.162 0.000 0.991 282 T CA -0.787 61.401 62.100 0.147 0.000 0.979 282 T CB 1.208 70.229 68.868 0.255 0.000 0.943 282 T HN 0.304 nan 8.240 nan 0.000 0.444 283 V N 1.307 121.326 119.914 0.174 0.000 3.126 283 V HA 0.883 5.003 4.120 -0.001 0.000 0.314 283 V C -0.004 176.261 176.094 0.286 0.000 1.138 283 V CA -1.710 60.707 62.300 0.194 0.000 1.034 283 V CB 1.258 33.166 31.823 0.143 0.000 1.075 283 V HN 1.007 nan 8.190 nan 0.000 0.442 291 Y N -0.653 119.677 120.300 0.049 0.000 2.485 291 Y HA 0.868 5.418 4.550 -0.001 0.000 0.345 291 Y C 0.159 176.074 175.900 0.026 0.000 0.998 291 Y CA -1.173 56.969 58.100 0.070 0.000 1.059 291 Y CB 2.001 40.524 38.460 0.104 0.000 1.234 291 Y HN 0.991 nan 8.280 nan 0.000 0.461 292 V N -0.519 119.485 119.914 0.150 0.000 3.007 292 V HA 0.862 4.981 4.120 -0.001 0.000 0.311 292 V C -0.260 175.867 176.094 0.055 0.000 1.120 292 V CA -0.662 61.663 62.300 0.043 0.000 0.980 292 V CB 1.255 33.091 31.823 0.021 0.000 1.033 292 V HN 1.128 nan 8.190 nan 0.000 0.429 293 S N 3.815 119.521 115.700 0.010 0.000 2.713 293 S HA 0.506 4.975 4.470 -0.001 0.000 0.283 293 S C 0.999 175.599 174.600 0.000 0.000 1.161 293 S CA -0.837 57.364 58.200 0.002 0.000 0.999 293 S CB 1.350 64.528 63.200 -0.036 0.000 1.039 293 S HN 0.719 nan 8.310 nan 0.000 0.548 294 M N 0.739 120.336 119.600 -0.006 0.000 2.082 294 M HA -0.076 4.403 4.480 -0.001 0.000 0.258 294 M C 2.274 178.512 176.300 -0.103 0.000 1.069 294 M CA 1.675 56.969 55.300 -0.009 0.000 1.102 294 M CB -1.587 30.995 32.600 -0.030 0.000 1.336 294 M HN 0.927 nan 8.290 nan 0.000 0.404 295 R N -0.496 119.932 120.500 -0.120 0.000 2.117 295 R HA -0.148 4.192 4.340 -0.001 0.000 0.243 295 R C 2.193 178.422 176.300 -0.119 0.000 1.143 295 R CA 2.085 58.104 56.100 -0.136 0.000 0.968 295 R CB -0.048 30.184 30.300 -0.113 0.000 0.863 295 R HN 0.282 nan 8.270 nan 0.000 0.444 296 S N 0.215 115.865 115.700 -0.083 0.000 2.414 296 S HA 0.046 4.515 4.470 -0.001 0.000 0.227 296 S C 1.747 176.340 174.600 -0.012 0.000 1.022 296 S CA 0.495 58.659 58.200 -0.061 0.000 0.958 296 S CB 0.014 63.177 63.200 -0.062 0.000 0.797 296 S HN 0.270 nan 8.310 nan 0.000 0.493 297 L N 1.051 122.294 121.223 0.033 0.000 2.046 297 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 297 L C 2.116 179.098 176.870 0.186 0.000 1.077 297 L CA 1.303 56.240 54.840 0.161 0.000 0.747 297 L CB -0.657 41.593 42.059 0.318 0.000 0.896 297 L HN 0.334 nan 8.230 nan 0.000 0.432 298 I N -0.192 120.286 120.570 -0.153 0.000 2.179 298 I HA -0.323 3.847 4.170 -0.001 0.000 0.242 298 I C 2.602 178.690 176.117 -0.049 0.000 1.088 298 I CA 1.367 62.459 61.300 -0.347 0.000 1.357 298 I CB -0.325 37.287 38.000 -0.647 0.000 1.051 298 I HN 0.188 nan 8.210 nan 0.000 0.409 299 K N 0.473 120.842 120.400 -0.051 0.000 2.034 299 K HA -0.236 4.084 4.320 -0.001 0.000 0.214 299 K C 2.158 178.797 176.600 0.065 0.000 1.051 299 K CA 1.910 58.195 56.287 -0.003 0.000 0.931 299 K CB -0.249 32.227 32.500 -0.040 0.000 0.715 299 K HN 0.271 nan 8.250 nan 0.000 0.446 300 M N 0.076 119.724 119.600 0.081 0.000 2.213 300 M HA -0.171 4.309 4.480 -0.001 0.000 0.263 300 M C 2.067 178.476 176.300 0.182 0.000 1.062 300 M CA 1.300 56.682 55.300 0.137 0.000 1.105 300 M CB -0.095 32.572 32.600 0.112 0.000 1.385 300 M HN 0.070 nan 8.290 nan 0.000 0.417 301 E N 0.983 121.300 120.200 0.194 0.000 2.158 301 E HA -0.064 4.286 4.350 -0.001 0.000 0.191 301 E C 1.758 178.470 176.600 0.186 0.000 0.982 301 E CA 1.050 57.575 56.400 0.208 0.000 0.823 301 E CB -0.241 29.638 29.700 0.299 0.000 0.766 301 E HN 0.476 nan 8.360 nan 0.000 0.468 302 L N -0.278 121.043 121.223 0.164 0.000 2.083 302 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 302 L C 2.433 179.403 176.870 0.167 0.000 1.083 302 L CA 1.479 56.406 54.840 0.145 0.000 0.752 302 L CB -0.515 41.606 42.059 0.104 0.000 0.899 302 L HN 0.282 nan 8.230 nan 0.000 0.433 303 H N 0.495 119.608 119.070 0.071 0.000 2.389 303 H HA -0.103 4.453 4.556 -0.000 0.000 0.299 303 H C 2.203 177.572 175.328 0.068 0.000 1.081 303 H CA 1.471 57.555 56.048 0.060 0.000 1.345 303 H CB 0.191 29.980 29.762 0.045 0.000 1.393 303 H HN 0.071 nan 8.280 nan 0.000 0.520 304 K N -0.451 119.976 120.400 0.045 0.000 2.097 304 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 304 K C 2.023 178.627 176.600 0.006 0.000 1.049 304 K CA 1.160 57.452 56.287 0.009 0.000 0.933 304 K CB -0.168 32.436 32.500 0.173 0.000 0.717 304 K HN 0.211 nan 8.250 nan 0.000 0.442 305 L N 1.827 123.122 121.223 0.120 0.000 2.056 305 L HA -0.132 4.208 4.340 -0.001 0.000 0.207 305 L C 1.812 178.670 176.870 -0.019 0.000 1.078 305 L CA 1.713 56.619 54.840 0.110 0.000 0.749 305 L CB -0.222 41.937 42.059 0.167 0.000 0.901 305 L HN 0.120 nan 8.230 nan 0.000 0.433 306 E N -0.400 119.792 120.200 -0.013 0.000 2.058 306 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 306 E C 2.144 178.676 176.600 -0.114 0.000 0.997 306 E CA 1.649 58.036 56.400 -0.022 0.000 0.801 306 E CB -0.121 29.621 29.700 0.071 0.000 0.746 306 E HN 0.484 nan 8.360 nan 0.000 0.450 307 K N -0.265 120.004 120.400 -0.218 0.000 2.097 307 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 307 K C 2.179 178.634 176.600 -0.240 0.000 1.049 307 K CA 1.430 57.575 56.287 -0.236 0.000 0.933 307 K CB -0.232 32.089 32.500 -0.298 0.000 0.717 307 K HN 0.205 nan 8.250 nan 0.000 0.442 308 H N 0.820 119.634 119.070 -0.426 0.000 2.389 308 H HA -0.006 4.549 4.556 -0.001 0.000 0.299 308 H C 1.761 176.834 175.328 -0.426 0.000 1.081 308 H CA 1.322 57.024 56.048 -0.575 0.000 1.345 308 H CB -0.003 29.104 29.762 -1.091 0.000 1.393 308 H HN 0.038 nan 8.280 nan 0.000 0.520 309 L N 0.484 121.460 121.223 -0.410 0.000 2.156 309 L HA -0.054 4.286 4.340 -0.001 0.000 0.208 309 L C 2.108 178.812 176.870 -0.277 0.000 1.095 309 L CA 1.141 55.668 54.840 -0.522 0.000 0.770 309 L CB -0.217 41.646 42.059 -0.326 0.000 0.914 309 L HN 0.493 nan 8.230 nan 0.000 0.439 310 I N -2.929 117.530 120.570 -0.184 0.000 3.684 310 I HA 0.316 4.486 4.170 -0.001 0.000 0.304 310 I C 0.779 176.829 176.117 -0.110 0.000 1.278 310 I CA 0.398 61.638 61.300 -0.100 0.000 1.272 310 I CB -0.414 37.550 38.000 -0.060 0.000 1.029 310 I HN 0.197 nan 8.210 nan 0.000 0.458 311 G N 2.301 110.992 108.800 -0.182 0.000 2.756 311 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.272 311 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.272 311 G C -0.166 174.653 174.900 -0.135 0.000 1.128 311 G CA 0.010 45.011 45.100 -0.164 0.000 1.145 311 G HN 0.669 nan 8.290 nan 0.000 0.545 312 E N -1.040 119.061 120.200 -0.165 0.000 2.798 312 E HA 0.177 4.526 4.350 -0.001 0.000 0.170 312 E C -0.001 176.522 176.600 -0.128 0.000 0.912 312 E CA -0.129 56.199 56.400 -0.120 0.000 1.349 312 E CB 0.776 30.415 29.700 -0.102 0.000 1.023 312 E HN 0.364 nan 8.360 nan 0.000 0.475 313 Q N 0.977 120.681 119.800 -0.161 0.000 2.643 313 Q HA 0.171 4.510 4.340 -0.001 0.000 0.225 313 Q C -1.839 174.092 176.000 -0.116 0.000 0.786 313 Q CA -0.199 55.511 55.803 -0.156 0.000 0.953 313 Q CB 1.318 29.909 28.738 -0.246 0.000 1.517 313 Q HN -0.012 nan 8.270 nan 0.000 0.457 314 V N 6.013 125.916 119.914 -0.018 0.000 2.479 314 V HA 0.252 4.372 4.120 -0.001 0.000 0.281 314 V C 0.156 176.359 176.094 0.182 0.000 1.031 314 V CA 0.502 62.843 62.300 0.069 0.000 1.038 314 V CB -0.315 31.543 31.823 0.057 0.000 0.981 314 V HN 0.632 nan 8.190 nan 0.000 0.478 315 F N 0.000 119.984 119.950 0.056 0.000 2.286 315 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 315 F CA 0.000 57.949 58.000 -0.084 0.000 1.383 315 F CB 0.000 38.800 39.000 -0.333 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574