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 3if2_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXKFSKFGQK FTQPTGISQL XDDLGDALKS DQPVNXLGGG NPAKIDAVNE DATA SEQUENCE LFLETYKALG NDNDTGKANS SAIISXANYS NPQGDSAFID ALVGFFNRHY DATA SEQUENCE DWNLTSENIA LTNGSQNAFF YLFNLFGGAF VNEXXXXXXX KSVDKSILLP DATA SEQUENCE LTPEYIGYSD VHVEGQHFAA VLPHIDEVTH DGEEGFFKYR VDFEALENLP DATA SEQUENCE ALKEGRIGAI CCSRPTNPTG NVLTDEEXAH LAEIAKRYDI PLIIDNAYGX DATA SEQUENCE PFPNIIYSDA HLNWDNNTIL CFSLSKIGLP GXRTGIIVAD AKVIEAVSAX DATA SEQUENCE NAVVNLAPTR FGAAIATPLV ANDRIKQLSD NEIKPFYQKQ ATLAVKLLKQ DATA SEQUENCE ALGDYPLXIH KPEGAIFLWL WFKDLPISTL DLYERLKAKG TLIVPSEYFF DATA SEQUENCE PGVDVSDYQH AHECIRXSIA ADEQTLIDGI KVIGEVVREL YDNK 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.864 174.900 -0.061 0.000 0.946 0 G CA 0.000 45.067 45.100 -0.054 0.000 0.502 3 F N 0.919 120.904 119.950 0.058 0.000 2.450 3 F HA 0.458 4.985 4.527 0.001 0.000 0.328 3 F C 1.645 177.501 175.800 0.093 0.000 1.068 3 F CA -1.027 57.022 58.000 0.082 0.000 1.007 3 F CB 1.165 40.224 39.000 0.097 0.000 1.251 3 F HN 0.527 nan 8.300 nan 0.000 0.492 4 S N 0.631 116.529 115.700 0.330 0.000 2.641 4 S HA 0.244 4.715 4.470 0.001 0.000 0.261 4 S C 1.020 175.769 174.600 0.248 0.000 1.257 4 S CA -0.561 57.783 58.200 0.241 0.000 0.983 4 S CB 0.697 64.031 63.200 0.222 0.000 0.990 4 S HN 0.616 nan 8.310 nan 0.000 0.572 5 K N -0.501 120.023 120.400 0.206 0.000 2.097 5 K HA -0.068 4.252 4.320 0.001 0.000 0.206 5 K C 1.785 178.507 176.600 0.205 0.000 1.049 5 K CA 1.523 57.914 56.287 0.173 0.000 0.933 5 K CB -0.462 32.122 32.500 0.139 0.000 0.717 5 K HN 0.600 nan 8.250 nan 0.000 0.442 6 F N 1.310 121.344 119.950 0.140 0.000 2.069 6 F HA -0.200 4.327 4.527 0.001 0.000 0.298 6 F C 2.187 178.152 175.800 0.274 0.000 1.113 6 F CA 1.997 60.124 58.000 0.212 0.000 1.214 6 F CB -0.666 38.451 39.000 0.196 0.000 0.978 6 F HN 0.033 nan 8.300 nan 0.000 0.474 7 G N -0.765 108.272 108.800 0.394 0.000 2.418 7 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 7 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 7 G C 1.460 176.481 174.900 0.201 0.000 1.158 7 G CA 0.808 46.030 45.100 0.204 0.000 0.771 7 G HN 0.471 nan 8.290 nan 0.000 0.545 8 Q N -0.136 119.800 119.800 0.227 0.000 2.124 8 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 8 Q C 2.446 178.465 176.000 0.031 0.000 0.977 8 Q CA 1.440 57.343 55.803 0.167 0.000 0.850 8 Q CB -0.138 28.680 28.738 0.133 0.000 0.901 8 Q HN 0.570 nan 8.270 nan 0.000 0.429 9 K N 0.328 120.675 120.400 -0.088 0.000 2.057 9 K HA -0.146 4.174 4.320 0.001 0.000 0.207 9 K C 1.454 177.785 176.600 -0.448 0.000 1.049 9 K CA 1.293 57.387 56.287 -0.321 0.000 0.931 9 K CB -0.022 32.163 32.500 -0.526 0.000 0.714 9 K HN 0.090 nan 8.250 nan 0.000 0.440 10 F N 0.349 120.205 119.950 -0.157 0.000 2.512 10 F HA 0.011 4.538 4.527 0.001 0.000 0.296 10 F C 2.246 178.013 175.800 -0.054 0.000 1.110 10 F CA 0.760 58.681 58.000 -0.132 0.000 1.446 10 F CB -0.181 38.700 39.000 -0.198 0.000 1.092 10 F HN -0.020 nan 8.300 nan 0.000 0.554 11 T N -0.112 114.517 114.554 0.124 0.000 3.067 11 T HA -0.083 4.267 4.350 0.001 0.000 0.261 11 T C 0.854 175.601 174.700 0.077 0.000 1.110 11 T CA 0.034 62.221 62.100 0.146 0.000 1.113 11 T CB -0.432 68.612 68.868 0.292 0.000 0.917 11 T HN 0.326 nan 8.240 nan 0.000 0.499 12 Q N 2.388 122.199 119.800 0.018 0.000 2.313 12 Q HA 0.221 4.561 4.340 0.001 0.000 0.266 12 Q C -2.837 173.153 176.000 -0.018 0.000 0.989 12 Q CA -1.791 54.007 55.803 -0.007 0.000 0.890 12 Q CB 0.242 28.954 28.738 -0.043 0.000 1.200 12 Q HN 0.049 nan 8.270 nan 0.000 0.396 13 P HA 0.084 nan 4.420 nan 0.000 0.271 13 P C -0.873 176.402 177.300 -0.042 0.000 1.216 13 P CA 0.020 63.108 63.100 -0.021 0.000 0.776 13 P CB 1.155 32.851 31.700 -0.008 0.000 0.881 14 T N -2.382 112.130 114.554 -0.070 0.000 2.841 14 T HA 0.532 4.883 4.350 0.001 0.000 0.296 14 T C 1.268 175.877 174.700 -0.151 0.000 1.166 14 T CA -0.318 61.726 62.100 -0.095 0.000 1.007 14 T CB 1.380 70.179 68.868 -0.114 0.000 1.253 14 T HN 0.276 nan 8.240 nan 0.000 0.511 15 G N 0.187 108.877 108.800 -0.183 0.000 2.440 15 G HA2 -0.061 3.899 3.960 0.001 0.000 0.218 15 G HA3 -0.061 3.899 3.960 0.001 0.000 0.218 15 G C 1.297 175.705 174.900 -0.821 0.000 1.154 15 G CA 0.922 45.794 45.100 -0.381 0.000 0.767 15 G HN 0.779 nan 8.290 nan 0.000 0.552 16 I N 0.952 121.090 120.570 -0.719 0.000 2.286 16 I HA -0.147 4.023 4.170 0.001 0.000 0.245 16 I C 3.066 178.979 176.117 -0.341 0.000 1.104 16 I CA 1.286 62.226 61.300 -0.601 0.000 1.397 16 I CB -0.309 37.442 38.000 -0.416 0.000 1.072 16 I HN 0.331 nan 8.210 nan 0.000 0.417 17 S N 0.641 116.202 115.700 -0.232 0.000 2.359 17 S HA -0.234 4.236 4.470 0.001 0.000 0.224 17 S C 2.088 176.623 174.600 -0.108 0.000 1.035 17 S CA 1.322 59.444 58.200 -0.130 0.000 1.018 17 S CB -0.217 62.934 63.200 -0.083 0.000 0.876 17 S HN 0.379 nan 8.310 nan 0.000 0.448 18 Q N 0.316 120.042 119.800 -0.123 0.000 2.084 18 Q HA 0.034 4.375 4.340 0.001 0.000 0.202 18 Q C 1.322 177.288 176.000 -0.056 0.000 0.978 18 Q CA 0.552 56.315 55.803 -0.067 0.000 0.844 18 Q CB -0.832 27.874 28.738 -0.053 0.000 0.898 18 Q HN 0.552 nan 8.270 nan 0.000 0.426 22 D N 1.422 121.868 120.400 0.077 0.000 2.117 22 D HA -0.027 4.614 4.640 0.001 0.000 0.198 22 D C 2.521 178.890 176.300 0.114 0.000 0.982 22 D CA 1.499 55.568 54.000 0.115 0.000 0.828 22 D CB -0.425 40.500 40.800 0.208 0.000 0.967 22 D HN 0.334 nan 8.370 nan 0.000 0.464 23 L N 0.846 122.140 121.223 0.119 0.000 2.017 23 L HA 0.099 4.440 4.340 0.001 0.000 0.208 23 L C 2.619 179.541 176.870 0.086 0.000 1.073 23 L CA 2.524 57.433 54.840 0.115 0.000 0.745 23 L CB -1.918 40.211 42.059 0.117 0.000 0.894 23 L HN 0.266 nan 8.230 nan 0.000 0.432 24 G N -1.033 107.807 108.800 0.067 0.000 2.443 24 G HA2 -0.221 3.740 3.960 0.001 0.000 0.219 24 G HA3 -0.221 3.740 3.960 0.001 0.000 0.219 24 G C 1.328 176.257 174.900 0.048 0.000 1.131 24 G CA 0.863 45.995 45.100 0.054 0.000 0.775 24 G HN 0.598 nan 8.290 nan 0.000 0.547 25 D N 0.932 121.362 120.400 0.050 0.000 2.097 25 D HA 0.029 4.669 4.640 0.001 0.000 0.197 25 D C 2.824 179.149 176.300 0.042 0.000 0.984 25 D CA 1.201 55.227 54.000 0.042 0.000 0.826 25 D CB -0.404 40.421 40.800 0.042 0.000 0.973 25 D HN 0.269 nan 8.370 nan 0.000 0.460 26 A N 0.549 123.398 122.820 0.049 0.000 1.873 26 A HA -0.128 4.192 4.320 0.001 0.000 0.215 26 A C 2.063 179.675 177.584 0.046 0.000 1.186 26 A CA 0.922 52.987 52.037 0.046 0.000 0.616 26 A CB -0.724 18.307 19.000 0.053 0.000 0.823 26 A HN 0.137 nan 8.150 nan 0.000 0.442 27 L N -0.033 121.223 121.223 0.054 0.000 2.081 27 L HA -0.182 4.158 4.340 0.001 0.000 0.212 27 L C 2.892 179.786 176.870 0.040 0.000 1.080 27 L CA 2.609 57.480 54.840 0.052 0.000 0.754 27 L CB -0.902 41.192 42.059 0.059 0.000 0.893 27 L HN 0.522 nan 8.230 nan 0.000 0.433 28 K N -1.256 119.166 120.400 0.036 0.000 2.404 28 K HA 0.289 4.609 4.320 0.001 0.000 0.194 28 K C 1.158 177.773 176.600 0.025 0.000 1.023 28 K CA 0.724 57.029 56.287 0.029 0.000 1.094 28 K CB -0.245 32.271 32.500 0.027 0.000 0.841 28 K HN 0.304 nan 8.250 nan 0.000 0.523 29 S N -0.030 115.686 115.700 0.027 0.000 2.722 29 S HA 0.361 4.831 4.470 0.001 0.000 0.292 29 S C -0.011 174.601 174.600 0.020 0.000 1.135 29 S CA -0.429 57.784 58.200 0.023 0.000 1.003 29 S CB 1.238 64.451 63.200 0.023 0.000 1.067 29 S HN 0.339 nan 8.310 nan 0.000 0.546 30 D N 0.509 120.919 120.400 0.017 0.000 2.183 30 D HA 0.058 4.698 4.640 0.001 0.000 0.205 30 D C 0.248 176.557 176.300 0.015 0.000 0.962 30 D CA 0.750 54.759 54.000 0.015 0.000 0.849 30 D CB -0.100 40.707 40.800 0.012 0.000 0.978 30 D HN 0.461 nan 8.370 nan 0.000 0.488 31 Q N 2.292 122.100 119.800 0.014 0.000 2.239 31 Q HA 0.058 4.398 4.340 0.001 0.000 0.286 31 Q C -2.067 173.942 176.000 0.016 0.000 1.102 31 Q CA -0.687 55.123 55.803 0.013 0.000 0.936 31 Q CB 0.600 29.345 28.738 0.010 0.000 1.127 31 Q HN 0.243 nan 8.270 nan 0.000 0.380 32 P HA 0.139 nan 4.420 nan 0.000 0.271 32 P C -0.553 176.759 177.300 0.021 0.000 1.218 32 P CA -0.151 62.962 63.100 0.020 0.000 0.780 32 P CB 0.910 32.621 31.700 0.019 0.000 0.901 33 V N -0.844 119.087 119.914 0.028 0.000 3.159 33 V HA 0.591 4.711 4.120 0.001 0.000 0.308 33 V C -0.364 175.754 176.094 0.040 0.000 1.190 33 V CA -1.082 61.235 62.300 0.030 0.000 1.037 33 V CB 2.006 33.848 31.823 0.032 0.000 1.060 33 V HN 0.400 nan 8.190 nan 0.000 0.437 37 G N -0.335 108.599 108.800 0.224 0.000 3.192 37 G HA2 0.412 4.373 3.960 0.001 0.000 0.239 37 G HA3 0.412 4.373 3.960 0.001 0.000 0.239 37 G C 0.589 175.652 174.900 0.271 0.000 1.084 37 G CA 0.595 45.850 45.100 0.257 0.000 0.784 37 G HN 0.269 nan 8.290 nan 0.000 0.540 38 G N -0.869 108.089 108.800 0.264 0.000 2.537 38 G HA2 0.450 4.410 3.960 0.001 0.000 0.297 38 G HA3 0.450 4.410 3.960 0.001 0.000 0.297 38 G C 0.638 175.764 174.900 0.376 0.000 1.310 38 G CA -0.001 45.259 45.100 0.266 0.000 1.027 38 G HN 0.390 nan 8.290 nan 0.000 0.505 39 G N -1.218 107.791 108.800 0.349 0.000 3.651 39 G HA2 0.124 4.084 3.960 0.001 0.000 0.279 39 G HA3 0.124 4.084 3.960 0.001 0.000 0.279 39 G C 0.332 175.385 174.900 0.255 0.000 1.024 39 G CA -0.409 44.940 45.100 0.416 0.000 0.813 39 G HN 0.561 nan 8.290 nan 0.000 0.518 40 N N 2.257 121.075 118.700 0.197 0.000 2.497 40 N HA 0.290 5.030 4.740 0.001 0.000 0.268 40 N C -1.715 173.887 175.510 0.153 0.000 1.171 40 N CA -0.963 52.178 53.050 0.152 0.000 0.948 40 N CB 1.402 39.967 38.487 0.129 0.000 1.069 40 N HN 0.027 nan 8.380 nan 0.000 0.460 41 P HA 0.085 nan 4.420 nan 0.000 0.271 41 P C -1.048 176.377 177.300 0.208 0.000 1.244 41 P CA -0.455 62.772 63.100 0.211 0.000 0.793 41 P CB 0.480 32.299 31.700 0.198 0.000 0.984 42 A N 1.157 124.145 122.820 0.279 0.000 2.366 42 A HA 0.176 4.497 4.320 0.001 0.000 0.249 42 A C 0.476 178.005 177.584 -0.093 0.000 1.084 42 A CA -0.427 51.655 52.037 0.074 0.000 0.794 42 A CB -0.142 18.813 19.000 -0.076 0.000 1.034 42 A HN 0.565 nan 8.150 nan 0.000 0.491 43 K N 2.016 122.343 120.400 -0.122 0.000 2.219 43 K HA 0.399 4.719 4.320 0.001 0.000 0.280 43 K C -1.221 175.197 176.600 -0.302 0.000 1.104 43 K CA 0.049 56.256 56.287 -0.134 0.000 0.925 43 K CB -0.252 32.217 32.500 -0.052 0.000 1.261 43 K HN 0.574 nan 8.250 nan 0.000 0.445 44 I N 4.516 124.861 120.570 -0.376 0.000 2.312 44 I HA 0.047 4.217 4.170 0.001 0.000 0.290 44 I C 0.510 176.463 176.117 -0.273 0.000 1.008 44 I CA -0.755 60.252 61.300 -0.488 0.000 1.226 44 I CB 1.510 39.135 38.000 -0.625 0.000 1.371 44 I HN 0.617 nan 8.210 nan 0.000 0.468 45 D N 4.634 124.915 120.400 -0.199 0.000 2.104 45 D HA -0.178 4.463 4.640 0.001 0.000 0.194 45 D C 2.164 178.380 176.300 -0.139 0.000 0.994 45 D CA 1.596 55.518 54.000 -0.131 0.000 0.830 45 D CB 0.114 40.866 40.800 -0.081 0.000 0.959 45 D HN 0.688 nan 8.370 nan 0.000 0.452 46 A N 0.483 123.217 122.820 -0.143 0.000 1.940 46 A HA -0.149 4.171 4.320 0.001 0.000 0.219 46 A C 2.506 179.959 177.584 -0.218 0.000 1.176 46 A CA 1.302 53.254 52.037 -0.141 0.000 0.631 46 A CB -0.686 18.250 19.000 -0.107 0.000 0.814 46 A HN 0.159 nan 8.150 nan 0.000 0.446 47 V N 0.903 120.641 119.914 -0.293 0.000 2.270 47 V HA -0.245 3.876 4.120 0.001 0.000 0.245 47 V C 2.241 177.959 176.094 -0.626 0.000 1.043 47 V CA 2.098 64.094 62.300 -0.506 0.000 1.014 47 V CB -0.918 30.631 31.823 -0.456 0.000 0.645 47 V HN 0.555 nan 8.190 nan 0.000 0.447 48 N N 0.093 118.596 118.700 -0.328 0.000 2.223 48 N HA -0.158 4.582 4.740 0.001 0.000 0.185 48 N C 1.818 177.273 175.510 -0.093 0.000 1.016 48 N CA 1.236 54.199 53.050 -0.144 0.000 0.863 48 N CB -0.220 38.233 38.487 -0.056 0.000 0.983 48 N HN 0.612 nan 8.380 nan 0.000 0.429 49 E N 0.348 120.477 120.200 -0.120 0.000 2.110 49 E HA -0.142 4.209 4.350 0.001 0.000 0.193 49 E C 1.795 178.361 176.600 -0.056 0.000 0.988 49 E CA 0.542 56.900 56.400 -0.069 0.000 0.804 49 E CB -0.055 29.604 29.700 -0.069 0.000 0.745 49 E HN 0.122 nan 8.360 nan 0.000 0.458 50 L N 0.155 121.299 121.223 -0.133 0.000 2.056 50 L HA -0.110 4.230 4.340 0.001 0.000 0.207 50 L C 1.783 178.690 176.870 0.063 0.000 1.078 50 L CA 1.616 56.402 54.840 -0.091 0.000 0.749 50 L CB -0.415 41.530 42.059 -0.190 0.000 0.901 50 L HN 0.015 nan 8.230 nan 0.000 0.433 51 F N -0.867 119.071 119.950 -0.020 0.000 2.171 51 F HA -0.155 4.372 4.527 0.000 0.000 0.300 51 F C 2.334 178.152 175.800 0.031 0.000 1.090 51 F CA 1.003 59.000 58.000 -0.005 0.000 1.293 51 F CB -1.294 37.691 39.000 -0.026 0.000 1.013 51 F HN 0.129 nan 8.300 nan 0.000 0.486 52 L N 0.452 121.787 121.223 0.186 0.000 2.093 52 L HA -0.155 4.185 4.340 0.001 0.000 0.208 52 L C 2.369 179.338 176.870 0.165 0.000 1.085 52 L CA 1.748 56.662 54.840 0.123 0.000 0.755 52 L CB -0.940 41.144 42.059 0.041 0.000 0.904 52 L HN 0.262 nan 8.230 nan 0.000 0.435 53 E N -1.310 118.959 120.200 0.116 0.000 2.031 53 E HA -0.229 4.122 4.350 0.001 0.000 0.193 53 E C 1.823 178.488 176.600 0.108 0.000 0.994 53 E CA 1.952 58.407 56.400 0.091 0.000 0.800 53 E CB -0.121 29.610 29.700 0.051 0.000 0.752 53 E HN 0.526 nan 8.360 nan 0.000 0.447 54 T N 0.172 114.803 114.554 0.128 0.000 2.708 54 T HA -0.215 4.136 4.350 0.001 0.000 0.266 54 T C 1.518 176.289 174.700 0.119 0.000 1.037 54 T CA 1.521 63.682 62.100 0.102 0.000 1.146 54 T CB -0.672 68.260 68.868 0.107 0.000 0.865 54 T HN 0.348 nan 8.240 nan 0.000 0.435 55 Y N 2.152 122.484 120.300 0.053 0.000 2.081 55 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 55 Y C 2.333 178.268 175.900 0.059 0.000 1.163 55 Y CA 1.551 59.694 58.100 0.072 0.000 1.135 55 Y CB -0.171 38.339 38.460 0.083 0.000 0.970 55 Y HN 0.081 nan 8.280 nan 0.000 0.498 56 K N -0.238 120.280 120.400 0.198 0.000 2.026 56 K HA -0.169 4.151 4.320 0.001 0.000 0.208 56 K C 2.369 178.967 176.600 -0.003 0.000 1.048 56 K CA 1.184 57.520 56.287 0.082 0.000 0.929 56 K CB -0.475 32.096 32.500 0.118 0.000 0.713 56 K HN 0.410 nan 8.250 nan 0.000 0.439 57 A N 1.458 124.286 122.820 0.013 0.000 1.940 57 A HA -0.155 4.165 4.320 0.001 0.000 0.219 57 A C 2.083 179.642 177.584 -0.042 0.000 1.176 57 A CA 1.357 53.388 52.037 -0.010 0.000 0.631 57 A CB -0.702 18.297 19.000 -0.000 0.000 0.814 57 A HN 0.190 nan 8.150 nan 0.000 0.446 58 L N -1.025 120.157 121.223 -0.070 0.000 2.275 58 L HA -0.090 4.250 4.340 0.001 0.000 0.215 58 L C 2.429 179.240 176.870 -0.099 0.000 1.119 58 L CA 0.876 55.657 54.840 -0.097 0.000 0.790 58 L CB -0.392 41.588 42.059 -0.132 0.000 0.919 58 L HN 0.510 nan 8.230 nan 0.000 0.443 59 G N -1.511 107.215 108.800 -0.123 0.000 3.088 59 G HA2 -0.063 3.897 3.960 0.001 0.000 0.217 59 G HA3 -0.063 3.897 3.960 0.001 0.000 0.217 59 G C 1.057 175.920 174.900 -0.062 0.000 1.159 59 G CA -0.123 44.912 45.100 -0.108 0.000 0.760 59 G HN 0.245 nan 8.290 nan 0.000 0.550 60 N N 1.056 119.728 118.700 -0.047 0.000 2.184 60 N HA 0.026 4.766 4.740 0.001 0.000 0.206 60 N C 0.546 176.042 175.510 -0.024 0.000 1.151 60 N CA 0.341 53.374 53.050 -0.028 0.000 0.878 60 N CB 0.761 39.239 38.487 -0.017 0.000 1.014 60 N HN 0.416 nan 8.380 nan 0.000 0.512 61 D N -0.104 120.278 120.400 -0.030 0.000 2.325 61 D HA -0.052 4.588 4.640 0.001 0.000 0.225 61 D C 0.340 176.626 176.300 -0.023 0.000 1.096 61 D CA -0.310 53.675 54.000 -0.025 0.000 0.844 61 D CB -0.551 40.232 40.800 -0.029 0.000 0.925 61 D HN 0.120 nan 8.370 nan 0.000 0.513 62 N N 0.917 119.604 118.700 -0.023 0.000 2.415 62 N HA -0.064 4.676 4.740 0.001 0.000 0.248 62 N C -0.205 175.296 175.510 -0.015 0.000 1.271 62 N CA -0.041 52.997 53.050 -0.019 0.000 0.913 62 N CB 1.019 39.494 38.487 -0.020 0.000 1.129 62 N HN -0.092 nan 8.380 nan 0.000 0.444 63 D N 0.538 120.930 120.400 -0.013 0.000 2.357 63 D HA 0.058 4.698 4.640 0.001 0.000 0.242 63 D C 0.092 176.386 176.300 -0.010 0.000 1.153 63 D CA 0.314 54.308 54.000 -0.010 0.000 0.918 63 D CB 0.549 41.343 40.800 -0.009 0.000 1.181 63 D HN 0.453 nan 8.370 nan 0.000 0.435 64 T N 0.611 115.160 114.554 -0.008 0.000 2.866 64 T HA 0.275 4.625 4.350 0.001 0.000 0.293 64 T C 1.380 176.076 174.700 -0.007 0.000 1.005 64 T CA 0.625 62.720 62.100 -0.007 0.000 1.162 64 T CB 0.363 69.228 68.868 -0.006 0.000 0.968 64 T HN 0.615 nan 8.240 nan 0.000 0.530 65 G N 2.765 111.561 108.800 -0.007 0.000 2.187 65 G HA2 -0.293 3.668 3.960 0.001 0.000 0.261 65 G HA3 -0.293 3.668 3.960 0.001 0.000 0.261 65 G C 0.022 174.918 174.900 -0.008 0.000 1.000 65 G CA 0.613 45.709 45.100 -0.007 0.000 0.718 65 G HN 0.696 nan 8.290 nan 0.000 0.519 66 K N -1.201 119.194 120.400 -0.009 0.000 2.328 66 K HA 0.758 5.078 4.320 0.001 0.000 0.246 66 K C 1.264 177.857 176.600 -0.012 0.000 0.955 66 K CA -0.325 55.956 56.287 -0.010 0.000 0.817 66 K CB 1.655 34.150 32.500 -0.009 0.000 1.208 66 K HN 0.231 nan 8.250 nan 0.000 0.432 67 A N 1.490 124.302 122.820 -0.013 0.000 1.968 67 A HA -0.131 4.189 4.320 0.001 0.000 0.217 67 A C 1.148 178.721 177.584 -0.017 0.000 1.169 67 A CA 1.288 53.316 52.037 -0.015 0.000 0.638 67 A CB -0.733 18.258 19.000 -0.015 0.000 0.812 67 A HN 0.883 nan 8.150 nan 0.000 0.446 68 N N 1.910 120.601 118.700 -0.015 0.000 2.921 68 N HA -0.081 4.659 4.740 0.001 0.000 0.243 68 N C 0.202 175.700 175.510 -0.020 0.000 1.669 68 N CA 0.888 53.928 53.050 -0.016 0.000 0.996 68 N CB -1.368 37.111 38.487 -0.013 0.000 1.409 68 N HN 0.465 nan 8.380 nan 0.000 0.554 69 S N -2.136 113.550 115.700 -0.024 0.000 2.593 69 S HA 0.198 4.668 4.470 0.001 0.000 0.269 69 S C 1.190 175.771 174.600 -0.032 0.000 1.334 69 S CA -0.466 57.716 58.200 -0.031 0.000 1.015 69 S CB 1.159 64.337 63.200 -0.038 0.000 0.912 69 S HN 0.214 nan 8.310 nan 0.000 0.541 70 S N 1.656 117.329 115.700 -0.045 0.000 2.370 70 S HA -0.110 4.360 4.470 0.001 0.000 0.226 70 S C 2.297 176.865 174.600 -0.054 0.000 1.033 70 S CA 1.224 59.388 58.200 -0.060 0.000 1.011 70 S CB -1.132 62.017 63.200 -0.085 0.000 0.852 70 S HN 0.920 nan 8.310 nan 0.000 0.457 71 A N 1.973 124.775 122.820 -0.031 0.000 1.892 71 A HA -0.116 4.204 4.320 0.001 0.000 0.218 71 A C 2.012 179.666 177.584 0.117 0.000 1.188 71 A CA 1.402 53.493 52.037 0.091 0.000 0.631 71 A CB -0.681 18.345 19.000 0.042 0.000 0.822 71 A HN 0.418 nan 8.150 nan 0.000 0.447 72 I N -0.194 120.392 120.570 0.027 0.000 2.315 72 I HA -0.196 3.974 4.170 0.001 0.000 0.248 72 I C 2.398 178.521 176.117 0.011 0.000 1.117 72 I CA 1.191 62.498 61.300 0.011 0.000 1.404 72 I CB -1.115 36.877 38.000 -0.013 0.000 1.071 72 I HN 0.320 nan 8.210 nan 0.000 0.419 73 I N -0.182 120.388 120.570 0.001 0.000 2.252 73 I HA -0.207 3.964 4.170 0.001 0.000 0.245 73 I C 1.888 178.004 176.117 -0.001 0.000 1.102 73 I CA 0.491 61.787 61.300 -0.007 0.000 1.385 73 I CB -0.215 37.775 38.000 -0.016 0.000 1.064 73 I HN 0.140 nan 8.210 nan 0.000 0.414 77 N N -0.406 118.247 118.700 -0.079 0.000 2.225 77 N HA 0.495 5.235 4.740 0.001 0.000 0.298 77 N C -1.618 173.853 175.510 -0.064 0.000 1.076 77 N CA -0.253 52.760 53.050 -0.063 0.000 0.792 77 N CB 1.219 39.710 38.487 0.007 0.000 1.498 77 N HN 0.153 nan 8.380 nan 0.000 0.474 78 Y N 0.992 121.302 120.300 0.017 0.000 2.411 78 Y HA 0.007 4.557 4.550 0.001 0.000 0.333 78 Y C 1.774 177.686 175.900 0.020 0.000 1.186 78 Y CA 0.072 58.183 58.100 0.019 0.000 1.381 78 Y CB 0.536 39.005 38.460 0.015 0.000 1.273 78 Y HN 0.436 nan 8.280 nan 0.000 0.546 79 S N 2.766 118.583 115.700 0.196 0.000 2.634 79 S HA 0.117 4.587 4.470 0.001 0.000 0.261 79 S C 0.152 174.821 174.600 0.115 0.000 1.271 79 S CA -1.094 57.181 58.200 0.125 0.000 0.985 79 S CB 0.650 63.910 63.200 0.100 0.000 0.968 79 S HN 0.792 nan 8.310 nan 0.000 0.568 80 N N 0.873 119.620 118.700 0.078 0.000 2.453 80 N HA 0.113 4.853 4.740 0.001 0.000 0.253 80 N C -1.776 173.764 175.510 0.050 0.000 1.252 80 N CA -1.398 51.683 53.050 0.051 0.000 0.917 80 N CB 0.633 39.145 38.487 0.042 0.000 1.117 80 N HN 0.278 nan 8.380 nan 0.000 0.442 81 P HA -0.160 nan 4.420 nan 0.000 0.218 81 P C 1.082 178.406 177.300 0.040 0.000 1.146 81 P CA 1.324 64.438 63.100 0.023 0.000 0.813 81 P CB 0.126 31.820 31.700 -0.010 0.000 0.778 82 Q N -0.488 119.335 119.800 0.038 0.000 2.224 82 Q HA 0.071 4.412 4.340 0.001 0.000 0.203 82 Q C 0.551 176.597 176.000 0.077 0.000 0.970 82 Q CA 1.092 56.924 55.803 0.049 0.000 0.865 82 Q CB -0.095 28.666 28.738 0.039 0.000 0.922 82 Q HN 0.177 nan 8.270 nan 0.000 0.445 83 G N 0.396 109.247 108.800 0.084 0.000 2.357 83 G HA2 -0.159 3.801 3.960 0.001 0.000 0.643 83 G HA3 -0.159 3.801 3.960 0.001 0.000 0.643 83 G C -1.682 173.283 174.900 0.109 0.000 1.358 83 G CA -0.415 44.751 45.100 0.109 0.000 0.986 83 G HN 0.206 nan 8.290 nan 0.000 0.620 84 D N 0.350 120.827 120.400 0.127 0.000 2.662 84 D HA 0.090 4.730 4.640 0.001 0.000 0.237 84 D C 1.790 178.164 176.300 0.125 0.000 1.154 84 D CA 0.957 55.027 54.000 0.117 0.000 0.861 84 D CB 0.536 41.406 40.800 0.117 0.000 1.146 84 D HN 0.320 nan 8.370 nan 0.000 0.518 85 S N 3.650 119.400 115.700 0.083 0.000 2.356 85 S HA -0.192 4.278 4.470 0.001 0.000 0.223 85 S C 2.040 176.682 174.600 0.069 0.000 1.032 85 S CA 1.117 59.356 58.200 0.066 0.000 1.005 85 S CB -0.129 63.100 63.200 0.047 0.000 0.867 85 S HN 0.716 nan 8.310 nan 0.000 0.449 86 A N 1.210 124.072 122.820 0.071 0.000 1.908 86 A HA -0.093 4.227 4.320 0.001 0.000 0.218 86 A C 1.930 179.588 177.584 0.123 0.000 1.181 86 A CA 1.532 53.611 52.037 0.070 0.000 0.627 86 A CB -0.870 18.155 19.000 0.042 0.000 0.818 86 A HN 0.458 nan 8.150 nan 0.000 0.445 87 F N 0.499 120.430 119.950 -0.033 0.000 2.146 87 F HA -0.098 4.430 4.527 0.001 0.000 0.298 87 F C 1.952 177.750 175.800 -0.003 0.000 1.096 87 F CA 1.147 59.124 58.000 -0.040 0.000 1.275 87 F CB -0.393 38.575 39.000 -0.052 0.000 1.008 87 F HN 0.179 nan 8.300 nan 0.000 0.480 88 I N 0.138 120.700 120.570 -0.013 0.000 2.163 88 I HA -0.330 3.840 4.170 0.001 0.000 0.243 88 I C 2.101 178.190 176.117 -0.046 0.000 1.085 88 I CA 1.685 62.940 61.300 -0.075 0.000 1.347 88 I CB -0.549 37.457 38.000 0.009 0.000 1.044 88 I HN 0.052 nan 8.210 nan 0.000 0.408 89 D N 0.937 121.337 120.400 -0.001 0.000 2.117 89 D HA -0.155 4.485 4.640 0.001 0.000 0.197 89 D C 2.249 178.550 176.300 0.002 0.000 0.987 89 D CA 1.571 55.577 54.000 0.011 0.000 0.829 89 D CB -0.242 40.570 40.800 0.022 0.000 0.961 89 D HN 0.365 nan 8.370 nan 0.000 0.460 90 A N 0.727 123.541 122.820 -0.010 0.000 1.902 90 A HA -0.138 4.182 4.320 0.001 0.000 0.217 90 A C 2.415 179.970 177.584 -0.048 0.000 1.181 90 A CA 0.980 53.010 52.037 -0.012 0.000 0.623 90 A CB -0.824 18.187 19.000 0.018 0.000 0.818 90 A HN 0.202 nan 8.150 nan 0.000 0.443 91 L N -0.619 120.506 121.223 -0.164 0.000 2.046 91 L HA -0.173 4.167 4.340 0.001 0.000 0.208 91 L C 2.561 179.494 176.870 0.106 0.000 1.077 91 L CA 1.119 55.862 54.840 -0.161 0.000 0.747 91 L CB -0.589 41.313 42.059 -0.262 0.000 0.896 91 L HN 0.251 nan 8.230 nan 0.000 0.432 92 V N 0.246 120.222 119.914 0.104 0.000 2.252 92 V HA -0.287 3.834 4.120 0.001 0.000 0.249 92 V C 2.616 178.779 176.094 0.115 0.000 1.056 92 V CA 2.205 64.588 62.300 0.139 0.000 1.022 92 V CB -1.403 30.463 31.823 0.072 0.000 0.641 92 V HN 0.597 nan 8.190 nan 0.000 0.445 93 G N -1.135 107.704 108.800 0.065 0.000 2.446 93 G HA2 -0.324 3.636 3.960 0.001 0.000 0.217 93 G HA3 -0.324 3.636 3.960 0.001 0.000 0.217 93 G C 1.545 176.451 174.900 0.009 0.000 1.168 93 G CA 1.119 46.235 45.100 0.027 0.000 0.771 93 G HN 0.470 nan 8.290 nan 0.000 0.551 94 F N 0.926 120.810 119.950 -0.109 0.000 2.026 94 F HA -0.071 4.457 4.527 0.001 0.000 0.296 94 F C 2.443 178.187 175.800 -0.093 0.000 1.133 94 F CA 1.796 59.717 58.000 -0.130 0.000 1.188 94 F CB -0.394 38.447 39.000 -0.265 0.000 0.968 94 F HN 0.113 nan 8.300 nan 0.000 0.476 95 F N 1.025 121.091 119.950 0.192 0.000 2.126 95 F HA -0.251 4.277 4.527 0.000 0.000 0.299 95 F C 2.324 178.009 175.800 -0.191 0.000 1.096 95 F CA 1.663 59.663 58.000 -0.001 0.000 1.255 95 F CB -1.320 37.686 39.000 0.010 0.000 0.997 95 F HN 0.062 nan 8.300 nan 0.000 0.479 96 N N 0.015 118.744 118.700 0.047 0.000 2.188 96 N HA -0.099 4.642 4.740 0.001 0.000 0.184 96 N C 1.947 177.359 175.510 -0.164 0.000 1.018 96 N CA 0.858 53.890 53.050 -0.030 0.000 0.858 96 N CB -0.346 38.154 38.487 0.022 0.000 0.989 96 N HN 0.294 nan 8.380 nan 0.000 0.426 97 R N -0.032 120.298 120.500 -0.284 0.000 2.066 97 R HA -0.024 4.317 4.340 0.001 0.000 0.232 97 R C 1.702 177.633 176.300 -0.616 0.000 1.131 97 R CA 1.030 56.855 56.100 -0.458 0.000 0.955 97 R CB -0.242 29.661 30.300 -0.662 0.000 0.851 97 R HN 0.453 nan 8.270 nan 0.000 0.432 98 H N -1.710 116.998 119.070 -0.604 0.000 2.482 98 H HA -0.006 4.550 4.556 0.000 0.000 0.286 98 H C 0.780 175.482 175.328 -1.044 0.000 1.017 98 H CA 1.145 56.651 56.048 -0.904 0.000 1.322 98 H CB 0.392 29.367 29.762 -1.311 0.000 1.426 98 H HN 0.304 nan 8.280 nan 0.000 0.546 99 Y N -0.829 119.255 120.300 -0.361 0.000 2.448 99 Y HA 0.137 4.687 4.550 0.000 0.000 0.257 99 Y C 0.301 176.010 175.900 -0.320 0.000 1.089 99 Y CA -0.364 57.453 58.100 -0.471 0.000 1.245 99 Y CB 0.901 38.657 38.460 -1.175 0.000 1.282 99 Y HN -0.067 nan 8.280 nan 0.000 0.529 100 D N -0.416 119.925 120.400 -0.098 0.000 2.699 100 D HA -0.198 4.443 4.640 0.001 0.000 0.239 100 D C 0.052 176.520 176.300 0.280 0.000 1.136 100 D CA 0.471 54.509 54.000 0.064 0.000 0.668 100 D CB -1.083 39.756 40.800 0.065 0.000 1.060 100 D HN 0.411 nan 8.370 nan 0.000 0.429 101 W N 0.724 122.142 121.300 0.196 0.000 3.139 101 W HA 0.220 4.880 4.660 0.000 0.000 0.260 101 W C 1.183 177.810 176.519 0.181 0.000 1.312 101 W CA 0.276 57.755 57.345 0.224 0.000 1.606 101 W CB -0.579 28.983 29.460 0.169 0.000 1.118 101 W HN 0.188 nan 8.180 nan 0.000 0.675 102 N N 0.314 119.200 118.700 0.309 0.000 2.740 102 N HA -0.189 4.551 4.740 0.001 0.000 0.248 102 N C -0.304 175.314 175.510 0.180 0.000 1.062 102 N CA 0.853 54.026 53.050 0.205 0.000 0.704 102 N CB -1.998 36.603 38.487 0.189 0.000 0.968 102 N HN 0.129 nan 8.380 nan 0.000 0.547 103 L N -0.312 120.997 121.223 0.144 0.000 2.453 103 L HA 0.404 4.745 4.340 0.001 0.000 0.261 103 L C 1.539 178.447 176.870 0.063 0.000 1.179 103 L CA -0.013 54.856 54.840 0.049 0.000 0.813 103 L CB 0.785 42.834 42.059 -0.016 0.000 1.110 103 L HN 0.345 nan 8.230 nan 0.000 0.466 104 T N -3.614 110.968 114.554 0.046 0.000 2.858 104 T HA 0.229 4.579 4.350 0.001 0.000 0.285 104 T C 0.882 175.603 174.700 0.035 0.000 1.052 104 T CA -0.100 62.028 62.100 0.047 0.000 1.009 104 T CB 1.476 70.374 68.868 0.051 0.000 1.241 104 T HN 0.601 nan 8.240 nan 0.000 0.542 105 S N -0.281 115.440 115.700 0.035 0.000 2.442 105 S HA -0.123 4.347 4.470 0.001 0.000 0.236 105 S C 1.427 176.046 174.600 0.032 0.000 1.007 105 S CA 1.059 59.278 58.200 0.031 0.000 0.965 105 S CB -0.848 62.370 63.200 0.030 0.000 0.773 105 S HN 0.795 nan 8.310 nan 0.000 0.504 106 E N 1.617 121.839 120.200 0.036 0.000 2.333 106 E HA -0.091 4.260 4.350 0.001 0.000 0.198 106 E C 1.041 177.668 176.600 0.046 0.000 1.007 106 E CA 1.054 57.479 56.400 0.042 0.000 0.845 106 E CB -0.419 29.311 29.700 0.049 0.000 0.766 106 E HN 0.740 nan 8.360 nan 0.000 0.507 107 N N 0.019 118.737 118.700 0.030 0.000 2.398 107 N HA 0.129 4.870 4.740 0.001 0.000 0.188 107 N C -0.288 175.213 175.510 -0.016 0.000 1.122 107 N CA 0.242 53.295 53.050 0.005 0.000 0.866 107 N CB 0.567 38.999 38.487 -0.093 0.000 0.970 107 N HN 0.020 nan 8.380 nan 0.000 0.462 108 I N 0.145 120.722 120.570 0.012 0.000 2.619 108 I HA 0.624 4.794 4.170 0.001 0.000 0.292 108 I C -0.909 175.237 176.117 0.049 0.000 1.100 108 I CA -1.080 60.236 61.300 0.027 0.000 1.043 108 I CB 2.105 40.118 38.000 0.022 0.000 1.239 108 I HN -0.165 nan 8.210 nan 0.000 0.420 109 A N 6.486 129.348 122.820 0.070 0.000 2.479 109 A HA 0.941 5.261 4.320 0.001 0.000 0.296 109 A C -1.257 176.394 177.584 0.112 0.000 1.121 109 A CA -0.600 51.488 52.037 0.085 0.000 0.743 109 A CB 1.799 20.849 19.000 0.084 0.000 1.323 109 A HN 0.653 nan 8.150 nan 0.000 0.415 110 L N 0.933 122.233 121.223 0.129 0.000 2.342 110 L HA 0.761 5.102 4.340 0.001 0.000 0.271 110 L C 0.311 177.266 176.870 0.142 0.000 1.008 110 L CA -0.606 54.326 54.840 0.155 0.000 0.818 110 L CB 2.362 44.535 42.059 0.190 0.000 1.296 110 L HN 0.980 nan 8.230 nan 0.000 0.427 111 T N -2.793 111.830 114.554 0.116 0.000 2.887 111 T HA 0.366 4.716 4.350 0.001 0.000 0.292 111 T C -0.231 174.493 174.700 0.039 0.000 1.087 111 T CA -0.969 61.181 62.100 0.084 0.000 1.009 111 T CB 1.407 70.281 68.868 0.009 0.000 1.203 111 T HN 0.337 nan 8.240 nan 0.000 0.518 112 N N 1.430 120.132 118.700 0.002 0.000 3.103 112 N HA 0.452 5.192 4.740 0.001 0.000 0.305 112 N C 0.756 176.249 175.510 -0.029 0.000 1.232 112 N CA 0.874 53.920 53.050 -0.007 0.000 1.190 112 N CB -0.523 37.957 38.487 -0.012 0.000 1.461 112 N HN 1.225 nan 8.380 nan 0.000 0.538 113 G N -0.132 108.661 108.800 -0.012 0.000 2.712 113 G HA2 -0.263 3.697 3.960 0.001 0.000 0.686 113 G HA3 -0.263 3.697 3.960 0.001 0.000 0.686 113 G C 0.851 175.711 174.900 -0.066 0.000 1.321 113 G CA -0.155 44.937 45.100 -0.013 0.000 0.813 113 G HN 0.355 nan 8.290 nan 0.000 0.599 114 S N -0.290 115.369 115.700 -0.069 0.000 2.419 114 S HA -0.197 4.273 4.470 0.001 0.000 0.233 114 S C 2.051 176.452 174.600 -0.331 0.000 1.016 114 S CA 1.982 60.034 58.200 -0.247 0.000 0.974 114 S CB -0.133 62.986 63.200 -0.134 0.000 0.786 114 S HN 1.121 nan 8.310 nan 0.000 0.492 115 Q N 2.579 122.400 119.800 0.034 0.000 2.096 115 Q HA -0.125 4.215 4.340 0.001 0.000 0.204 115 Q C 1.992 178.003 176.000 0.018 0.000 0.982 115 Q CA 2.070 57.994 55.803 0.202 0.000 0.850 115 Q CB -0.799 28.047 28.738 0.181 0.000 0.901 115 Q HN 0.803 nan 8.270 nan 0.000 0.422 116 N N -1.364 117.254 118.700 -0.138 0.000 2.166 116 N HA -0.165 4.575 4.740 0.001 0.000 0.186 116 N C 1.517 176.725 175.510 -0.503 0.000 1.019 116 N CA 0.930 53.794 53.050 -0.309 0.000 0.856 116 N CB -0.108 38.201 38.487 -0.296 0.000 0.993 116 N HN 0.360 nan 8.380 nan 0.000 0.426 117 A N 0.293 122.853 122.820 -0.434 0.000 1.933 117 A HA -0.095 4.226 4.320 0.001 0.000 0.218 117 A C 1.611 178.914 177.584 -0.469 0.000 1.175 117 A CA 1.048 52.828 52.037 -0.429 0.000 0.628 117 A CB -0.691 18.008 19.000 -0.501 0.000 0.814 117 A HN 0.342 nan 8.150 nan 0.000 0.444 118 F N -1.678 118.152 119.950 -0.200 0.000 2.234 118 F HA 0.052 4.579 4.527 0.000 0.000 0.296 118 F C 1.908 177.497 175.800 -0.352 0.000 1.089 118 F CA 0.404 58.088 58.000 -0.527 0.000 1.343 118 F CB -1.034 37.647 39.000 -0.533 0.000 1.040 118 F HN 0.324 nan 8.300 nan 0.000 0.498 119 F N 0.164 120.056 119.950 -0.097 0.000 2.126 119 F HA -0.297 4.230 4.527 0.001 0.000 0.299 119 F C 2.171 178.014 175.800 0.071 0.000 1.096 119 F CA 1.552 59.538 58.000 -0.022 0.000 1.255 119 F CB -0.730 38.221 39.000 -0.081 0.000 0.997 119 F HN -0.088 nan 8.300 nan 0.000 0.479 120 Y N 0.461 120.721 120.300 -0.067 0.000 2.109 120 Y HA -0.157 4.393 4.550 0.000 0.000 0.285 120 Y C 2.552 178.373 175.900 -0.133 0.000 1.131 120 Y CA 1.262 59.270 58.100 -0.154 0.000 1.121 120 Y CB -1.439 36.990 38.460 -0.052 0.000 0.987 120 Y HN 0.036 nan 8.280 nan 0.000 0.495 121 L N -1.530 119.766 121.223 0.121 0.000 2.042 121 L HA -0.243 4.097 4.340 0.001 0.000 0.210 121 L C 2.223 179.342 176.870 0.416 0.000 1.076 121 L CA 1.223 56.201 54.840 0.230 0.000 0.749 121 L CB -0.646 41.562 42.059 0.248 0.000 0.893 121 L HN 0.128 nan 8.230 nan 0.000 0.432 122 F N -0.345 119.688 119.950 0.139 0.000 2.367 122 F HA -0.057 4.470 4.527 0.001 0.000 0.298 122 F C 2.338 178.168 175.800 0.051 0.000 1.094 122 F CA 0.500 58.543 58.000 0.071 0.000 1.409 122 F CB -0.930 38.003 39.000 -0.112 0.000 1.064 122 F HN 0.169 nan 8.300 nan 0.000 0.528 123 N N 0.123 118.879 118.700 0.094 0.000 2.424 123 N HA -0.037 4.703 4.740 0.001 0.000 0.178 123 N C 1.898 177.347 175.510 -0.102 0.000 1.060 123 N CA 0.296 53.347 53.050 0.001 0.000 0.901 123 N CB 0.121 38.485 38.487 -0.204 0.000 0.979 123 N HN 0.245 nan 8.380 nan 0.000 0.451 124 L N -0.601 120.531 121.223 -0.152 0.000 2.270 124 L HA 0.189 4.530 4.340 0.001 0.000 0.210 124 L C 0.723 177.261 176.870 -0.554 0.000 1.104 124 L CA 1.465 56.051 54.840 -0.424 0.000 0.804 124 L CB -0.126 41.595 42.059 -0.562 0.000 0.937 124 L HN -0.125 nan 8.230 nan 0.000 0.450 125 F N -0.833 119.185 119.950 0.113 0.000 2.706 125 F HA 0.554 5.081 4.527 0.001 0.000 0.313 125 F C 1.083 177.080 175.800 0.328 0.000 1.096 125 F CA -0.132 58.012 58.000 0.240 0.000 1.219 125 F CB 0.162 39.282 39.000 0.201 0.000 1.051 125 F HN 0.034 nan 8.300 nan 0.000 0.568 126 G N -1.248 107.760 108.800 0.347 0.000 2.680 126 G HA2 0.576 4.536 3.960 0.001 0.000 0.290 126 G HA3 0.576 4.536 3.960 0.001 0.000 0.290 126 G C -0.092 174.793 174.900 -0.024 0.000 1.355 126 G CA -0.278 44.935 45.100 0.189 0.000 0.903 126 G HN 0.471 nan 8.290 nan 0.000 0.474 127 G N -0.913 107.611 108.800 -0.460 0.000 2.545 127 G HA2 0.381 4.342 3.960 0.001 0.000 0.216 127 G HA3 0.381 4.342 3.960 0.001 0.000 0.216 127 G C 0.422 175.141 174.900 -0.301 0.000 1.314 127 G CA 0.144 44.811 45.100 -0.722 0.000 0.906 127 G HN 2.203 nan 8.290 nan 0.000 0.563 128 A N -0.395 122.310 122.820 -0.193 0.000 2.492 128 A HA 0.636 4.956 4.320 0.001 0.000 0.254 128 A C -0.332 177.255 177.584 0.006 0.000 1.091 128 A CA 0.556 52.570 52.037 -0.038 0.000 0.768 128 A CB -0.219 18.757 19.000 -0.039 0.000 1.028 128 A HN 1.204 nan 8.150 nan 0.000 0.498 129 F N 1.272 121.165 119.950 -0.094 0.000 2.523 129 F HA 0.460 4.987 4.527 0.001 0.000 0.329 129 F C 0.411 176.185 175.800 -0.044 0.000 1.061 129 F CA -0.794 57.168 58.000 -0.063 0.000 0.967 129 F CB 1.835 40.804 39.000 -0.051 0.000 1.218 129 F HN 0.324 nan 8.300 nan 0.000 0.480 130 V N 2.004 122.000 119.914 0.137 0.000 2.637 130 V HA 0.052 4.173 4.120 0.001 0.000 0.296 130 V C 0.049 176.201 176.094 0.097 0.000 1.046 130 V CA -0.573 61.773 62.300 0.077 0.000 1.066 130 V CB 0.708 32.553 31.823 0.035 0.000 0.968 130 V HN 0.591 nan 8.190 nan 0.000 0.483 131 N N 4.430 123.165 118.700 0.058 0.000 2.402 131 N HA 0.109 4.850 4.740 0.001 0.000 0.252 131 N C 0.191 175.720 175.510 0.031 0.000 1.118 131 N CA 0.039 53.113 53.050 0.040 0.000 0.945 131 N CB 0.305 38.807 38.487 0.024 0.000 1.147 131 N HN 0.745 nan 8.380 nan 0.000 0.495 141 S N 0.727 116.441 115.700 0.022 0.000 2.502 141 S HA 0.587 5.057 4.470 0.001 0.000 0.304 141 S C -1.512 173.108 174.600 0.033 0.000 1.097 141 S CA -0.488 57.730 58.200 0.031 0.000 1.045 141 S CB 1.809 65.023 63.200 0.024 0.000 1.019 141 S HN 0.090 nan 8.310 nan 0.000 0.481 142 V N 4.527 124.472 119.914 0.051 0.000 2.487 142 V HA 0.487 4.607 4.120 0.001 0.000 0.298 142 V C -1.250 174.864 176.094 0.033 0.000 1.028 142 V CA -0.758 61.557 62.300 0.026 0.000 0.860 142 V CB 1.760 33.579 31.823 -0.006 0.000 0.991 142 V HN 0.944 nan 8.190 nan 0.000 0.427 143 D N 6.143 126.544 120.400 0.002 0.000 2.348 143 D HA 0.355 4.995 4.640 0.001 0.000 0.253 143 D C -0.165 176.084 176.300 -0.084 0.000 1.161 143 D CA 0.328 54.307 54.000 -0.034 0.000 0.876 143 D CB 1.090 41.916 40.800 0.043 0.000 1.160 143 D HN 0.536 nan 8.370 nan 0.000 0.459 144 K N 0.996 121.311 120.400 -0.141 0.000 2.267 144 K HA 0.564 4.884 4.320 0.001 0.000 0.246 144 K C -0.353 176.153 176.600 -0.157 0.000 0.954 144 K CA -0.802 55.348 56.287 -0.229 0.000 0.824 144 K CB 2.022 34.178 32.500 -0.572 0.000 1.167 144 K HN 0.201 nan 8.250 nan 0.000 0.431 145 S N 1.116 116.726 115.700 -0.149 0.000 2.664 145 S HA 0.483 4.953 4.470 0.001 0.000 0.304 145 S C -0.297 174.206 174.600 -0.162 0.000 1.099 145 S CA -0.839 57.269 58.200 -0.154 0.000 1.003 145 S CB 0.842 63.976 63.200 -0.111 0.000 1.092 145 S HN 0.334 nan 8.310 nan 0.000 0.525 146 I N 2.645 123.065 120.570 -0.249 0.000 2.342 146 I HA 0.271 4.441 4.170 0.001 0.000 0.291 146 I C -0.363 175.690 176.117 -0.107 0.000 1.010 146 I CA -0.610 60.541 61.300 -0.248 0.000 1.308 146 I CB 0.649 38.293 38.000 -0.594 0.000 1.400 146 I HN 0.411 nan 8.210 nan 0.000 0.488 147 L N 8.415 129.574 121.223 -0.107 0.000 2.260 147 L HA 0.366 4.706 4.340 0.001 0.000 0.289 147 L C -0.518 176.303 176.870 -0.081 0.000 1.057 147 L CA -0.004 54.785 54.840 -0.084 0.000 0.811 147 L CB 0.344 42.335 42.059 -0.113 0.000 1.184 147 L HN 0.358 nan 8.230 nan 0.000 0.429 148 L N 8.766 129.952 121.223 -0.062 0.000 2.270 148 L HA 0.364 4.704 4.340 0.001 0.000 0.286 148 L C -1.228 175.580 176.870 -0.104 0.000 1.059 148 L CA -1.392 53.398 54.840 -0.083 0.000 0.839 148 L CB 1.032 43.038 42.059 -0.088 0.000 1.221 148 L HN 0.517 nan 8.230 nan 0.000 0.431 149 P HA -0.110 nan 4.420 nan 0.000 0.222 149 P C 0.155 177.342 177.300 -0.189 0.000 1.147 149 P CA 1.015 64.018 63.100 -0.162 0.000 0.790 149 P CB 0.896 32.498 31.700 -0.163 0.000 0.780 150 L N -0.315 120.812 121.223 -0.160 0.000 2.464 150 L HA 0.491 4.831 4.340 0.001 0.000 0.266 150 L C -0.995 175.758 176.870 -0.196 0.000 0.965 150 L CA -0.479 54.257 54.840 -0.174 0.000 0.833 150 L CB 2.438 44.404 42.059 -0.155 0.000 1.296 150 L HN -0.178 nan 8.230 nan 0.000 0.405 151 T N 1.264 115.683 114.554 -0.225 0.000 2.908 151 T HA 0.678 5.029 4.350 0.001 0.000 0.290 151 T C -2.865 171.541 174.700 -0.490 0.000 1.034 151 T CA -2.207 59.702 62.100 -0.318 0.000 1.010 151 T CB 1.622 70.410 68.868 -0.134 0.000 1.068 151 T HN 0.303 nan 8.240 nan 0.000 0.481 152 P HA 0.397 nan 4.420 nan 0.000 0.268 152 P C -0.328 176.584 177.300 -0.647 0.000 1.205 152 P CA -0.034 62.447 63.100 -1.031 0.000 0.771 152 P CB 0.522 31.463 31.700 -1.265 0.000 0.858 153 E N 0.733 120.657 120.200 -0.460 0.000 2.445 153 E HA 0.186 4.536 4.350 0.001 0.000 0.273 153 E C -0.977 175.544 176.600 -0.131 0.000 0.961 153 E CA -0.980 55.280 56.400 -0.233 0.000 0.807 153 E CB 1.142 30.789 29.700 -0.088 0.000 1.362 153 E HN 0.310 nan 8.360 nan 0.000 0.453 154 Y N 2.260 122.353 120.300 -0.345 0.000 2.804 154 Y HA -0.111 4.440 4.550 0.000 0.000 0.338 154 Y C 1.534 177.143 175.900 -0.485 0.000 1.252 154 Y CA 0.512 58.318 58.100 -0.490 0.000 1.576 154 Y CB -0.228 37.661 38.460 -0.952 0.000 1.223 154 Y HN 0.679 nan 8.280 nan 0.000 0.536 155 I N 4.776 124.952 120.570 -0.655 0.000 2.236 155 I HA -0.314 3.856 4.170 0.001 0.000 0.249 155 I C 2.074 177.625 176.117 -0.943 0.000 1.102 155 I CA 2.165 62.949 61.300 -0.859 0.000 1.365 155 I CB -0.405 37.012 38.000 -0.972 0.000 1.051 155 I HN 0.917 nan 8.210 nan 0.000 0.420 156 G N -0.704 107.073 108.800 -1.704 0.000 2.509 156 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 156 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 156 G C 1.119 175.770 174.900 -0.416 0.000 1.124 156 G CA 0.381 44.818 45.100 -1.105 0.000 0.776 156 G HN 0.411 nan 8.290 nan 0.000 0.547 157 Y N 1.714 121.773 120.300 -0.401 0.000 2.242 157 Y HA -0.057 4.493 4.550 0.000 0.000 0.291 157 Y C 3.069 179.008 175.900 0.066 0.000 1.137 157 Y CA 0.298 58.414 58.100 0.027 0.000 1.181 157 Y CB -0.831 37.595 38.460 -0.056 0.000 0.989 157 Y HN 0.144 nan 8.280 nan 0.000 0.527 158 S N 0.049 115.717 115.700 -0.054 0.000 2.390 158 S HA -0.233 4.237 4.470 0.001 0.000 0.234 158 S C 1.041 175.783 174.600 0.238 0.000 1.063 158 S CA 2.061 60.244 58.200 -0.029 0.000 1.108 158 S CB -0.379 62.733 63.200 -0.146 0.000 0.975 158 S HN 0.498 nan 8.310 nan 0.000 0.442 159 D N 0.314 120.813 120.400 0.166 0.000 2.462 159 D HA 0.169 4.809 4.640 0.001 0.000 0.221 159 D C 1.445 177.885 176.300 0.233 0.000 1.173 159 D CA 0.143 54.231 54.000 0.148 0.000 0.831 159 D CB 0.334 41.148 40.800 0.023 0.000 1.001 159 D HN 0.426 nan 8.370 nan 0.000 0.499 160 V N -1.401 118.707 119.914 0.323 0.000 2.970 160 V HA -0.050 4.070 4.120 0.001 0.000 0.260 160 V C 0.682 176.987 176.094 0.352 0.000 1.100 160 V CA 0.623 63.170 62.300 0.410 0.000 1.122 160 V CB -1.162 30.920 31.823 0.431 0.000 0.721 160 V HN 0.038 nan 8.190 nan 0.000 0.483 161 H N -0.442 118.827 119.070 0.332 0.000 2.815 161 H HA 0.302 4.858 4.556 0.000 0.000 0.350 161 H C 1.221 176.704 175.328 0.258 0.000 1.080 161 H CA 0.612 56.803 56.048 0.238 0.000 1.433 161 H CB 1.591 31.475 29.762 0.204 0.000 1.432 161 H HN 0.002 nan 8.280 nan 0.000 0.592 162 V N 1.721 121.880 119.914 0.408 0.000 2.427 162 V HA -0.149 3.972 4.120 0.001 0.000 0.248 162 V C 0.836 177.099 176.094 0.281 0.000 1.051 162 V CA 1.667 64.235 62.300 0.447 0.000 1.048 162 V CB -0.292 31.813 31.823 0.469 0.000 0.666 162 V HN 0.770 nan 8.190 nan 0.000 0.456 163 E N -1.595 118.752 120.200 0.245 0.000 2.256 163 E HA 0.485 4.835 4.350 0.001 0.000 0.268 163 E C 0.269 176.972 176.600 0.172 0.000 0.877 163 E CA 0.288 56.791 56.400 0.171 0.000 0.757 163 E CB 1.637 31.440 29.700 0.173 0.000 1.183 163 E HN 0.306 nan 8.360 nan 0.000 0.418 164 G N 3.146 111.961 108.800 0.025 0.000 2.575 164 G HA2 -0.327 3.633 3.960 0.001 0.000 0.267 164 G HA3 -0.327 3.633 3.960 0.001 0.000 0.267 164 G C -0.450 174.338 174.900 -0.186 0.000 1.264 164 G CA 0.280 45.310 45.100 -0.116 0.000 0.935 164 G HN 0.619 nan 8.290 nan 0.000 0.568 165 Q N -0.527 118.993 119.800 -0.465 0.000 2.289 165 Q HA 0.535 4.875 4.340 0.001 0.000 0.270 165 Q C -1.355 174.200 176.000 -0.741 0.000 1.038 165 Q CA -0.700 54.924 55.803 -0.299 0.000 0.812 165 Q CB 1.281 29.993 28.738 -0.043 0.000 1.300 165 Q HN 0.747 nan 8.270 nan 0.000 0.427 166 H N 4.419 123.211 119.070 -0.464 0.000 2.380 166 H HA 0.316 4.872 4.556 0.000 0.000 0.231 166 H C -1.428 173.487 175.328 -0.688 0.000 1.415 166 H CA -0.045 55.614 56.048 -0.649 0.000 1.433 166 H CB 0.023 29.210 29.762 -0.960 0.000 1.544 166 H HN 0.408 nan 8.280 nan 0.000 0.503 167 F N 0.845 120.766 119.950 -0.047 0.000 2.576 167 F HA 0.631 5.158 4.527 0.000 0.000 0.313 167 F C -0.105 175.648 175.800 -0.078 0.000 1.078 167 F CA -0.901 57.062 58.000 -0.061 0.000 0.921 167 F CB 2.072 41.044 39.000 -0.047 0.000 1.232 167 F HN 0.286 nan 8.300 nan 0.000 0.459 168 A N 1.689 124.576 122.820 0.113 0.000 2.343 168 A HA 0.938 5.258 4.320 0.001 0.000 0.308 168 A C -1.318 176.266 177.584 0.000 0.000 1.092 168 A CA -0.488 51.559 52.037 0.017 0.000 0.751 168 A CB 1.055 20.028 19.000 -0.044 0.000 1.203 168 A HN 1.034 nan 8.150 nan 0.000 0.452 169 A N 1.550 124.354 122.820 -0.026 0.000 2.413 169 A HA 0.796 5.117 4.320 0.001 0.000 0.307 169 A C -0.979 176.552 177.584 -0.087 0.000 1.087 169 A CA -0.535 51.468 52.037 -0.056 0.000 0.750 169 A CB 1.526 20.502 19.000 -0.041 0.000 1.296 169 A HN 1.239 nan 8.150 nan 0.000 0.423 170 V N 2.396 122.242 119.914 -0.113 0.000 2.495 170 V HA 0.362 4.483 4.120 0.001 0.000 0.298 170 V C 0.044 176.051 176.094 -0.145 0.000 1.031 170 V CA -0.453 61.765 62.300 -0.136 0.000 0.871 170 V CB 1.322 33.053 31.823 -0.154 0.000 0.988 170 V HN 0.803 nan 8.190 nan 0.000 0.432 171 L N 6.783 127.900 121.223 -0.176 0.000 2.452 171 L HA 0.368 4.708 4.340 0.001 0.000 0.267 171 L C -1.924 174.871 176.870 -0.125 0.000 1.188 171 L CA -1.239 53.480 54.840 -0.202 0.000 0.821 171 L CB 0.806 42.621 42.059 -0.407 0.000 1.102 171 L HN 0.460 nan 8.230 nan 0.000 0.470 172 P HA 0.176 nan 4.420 nan 0.000 0.285 172 P C -1.380 175.981 177.300 0.102 0.000 1.269 172 P CA -0.515 62.583 63.100 -0.002 0.000 0.844 172 P CB 1.073 32.754 31.700 -0.031 0.000 1.094 173 H N 1.019 120.124 119.070 0.058 0.000 2.610 173 H HA 0.451 5.007 4.556 0.001 0.000 0.336 173 H C -0.429 174.999 175.328 0.167 0.000 1.087 173 H CA -0.014 56.086 56.048 0.085 0.000 1.405 173 H CB -0.024 29.780 29.762 0.069 0.000 1.460 173 H HN 0.204 nan 8.280 nan 0.000 0.538 174 I N 4.844 125.246 120.570 -0.281 0.000 2.378 174 I HA 0.206 4.376 4.170 0.001 0.000 0.291 174 I C -0.677 175.323 176.117 -0.195 0.000 0.992 174 I CA -0.689 60.549 61.300 -0.102 0.000 1.154 174 I CB 1.485 39.401 38.000 -0.140 0.000 1.315 174 I HN 0.563 nan 8.210 nan 0.000 0.448 175 D N 6.159 126.574 120.400 0.025 0.000 2.502 175 D HA 0.264 4.904 4.640 0.001 0.000 0.249 175 D C -0.529 175.857 176.300 0.142 0.000 1.092 175 D CA -0.464 53.586 54.000 0.083 0.000 0.839 175 D CB 1.952 42.842 40.800 0.150 0.000 1.264 175 D HN 0.455 nan 8.370 nan 0.000 0.511 176 E N 1.013 121.297 120.200 0.140 0.000 2.257 176 E HA 0.320 4.670 4.350 0.001 0.000 0.278 176 E C 0.271 176.960 176.600 0.149 0.000 1.049 176 E CA -0.413 56.092 56.400 0.175 0.000 0.876 176 E CB 1.393 31.170 29.700 0.129 0.000 1.035 176 E HN 0.278 nan 8.360 nan 0.000 0.419 177 V N 0.172 120.188 119.914 0.169 0.000 3.145 177 V HA 0.647 4.767 4.120 0.001 0.000 0.311 177 V C -0.083 176.107 176.094 0.161 0.000 1.238 177 V CA -0.801 61.575 62.300 0.126 0.000 1.066 177 V CB 1.977 33.845 31.823 0.074 0.000 1.144 177 V HN 0.523 nan 8.190 nan 0.000 0.465 178 T N -0.197 114.410 114.554 0.089 0.000 2.918 178 T HA 0.672 5.023 4.350 0.001 0.000 0.286 178 T C -1.545 173.093 174.700 -0.105 0.000 1.026 178 T CA -0.160 61.972 62.100 0.052 0.000 1.031 178 T CB 0.786 69.672 68.868 0.029 0.000 1.046 178 T HN 1.169 nan 8.240 nan 0.000 0.479 179 H N 1.653 120.436 119.070 -0.478 0.000 3.017 179 H HA 0.350 4.906 4.556 0.000 0.000 0.340 179 H C -0.766 174.282 175.328 -0.466 0.000 1.014 179 H CA -0.357 55.269 56.048 -0.704 0.000 1.341 179 H CB 0.579 29.460 29.762 -1.469 0.000 1.739 179 H HN 0.689 nan 8.280 nan 0.000 0.506 180 D N 4.172 124.163 120.400 -0.681 0.000 2.689 180 D HA -0.160 4.480 4.640 0.001 0.000 0.237 180 D C 1.245 177.429 176.300 -0.194 0.000 1.148 180 D CA 2.034 55.777 54.000 -0.428 0.000 0.656 180 D CB -1.348 39.187 40.800 -0.442 0.000 1.050 180 D HN 1.147 nan 8.370 nan 0.000 0.426 181 G N -0.661 108.054 108.800 -0.142 0.000 2.168 181 G HA2 -0.354 3.606 3.960 0.001 0.000 0.263 181 G HA3 -0.354 3.606 3.960 0.001 0.000 0.263 181 G C 0.130 175.031 174.900 0.002 0.000 0.977 181 G CA 0.781 45.848 45.100 -0.055 0.000 0.659 181 G HN 0.538 nan 8.290 nan 0.000 0.533 182 E N 0.004 120.226 120.200 0.037 0.000 2.277 182 E HA 0.518 4.868 4.350 0.001 0.000 0.266 182 E C -0.178 176.585 176.600 0.272 0.000 0.901 182 E CA -0.963 55.532 56.400 0.158 0.000 0.782 182 E CB 1.344 31.192 29.700 0.247 0.000 1.228 182 E HN 0.264 nan 8.360 nan 0.000 0.424 183 E N -0.212 120.137 120.200 0.248 0.000 2.330 183 E HA 0.379 4.729 4.350 0.001 0.000 0.256 183 E C 0.441 177.196 176.600 0.258 0.000 1.146 183 E CA -0.318 56.232 56.400 0.251 0.000 0.945 183 E CB 1.040 30.809 29.700 0.115 0.000 1.182 183 E HN 0.797 nan 8.360 nan 0.000 0.480 184 G N 0.452 109.331 108.800 0.131 0.000 2.164 184 G HA2 -0.199 3.762 3.960 0.001 0.000 0.212 184 G HA3 -0.199 3.762 3.960 0.001 0.000 0.212 184 G C -0.547 174.167 174.900 -0.310 0.000 1.031 184 G CA -0.241 44.791 45.100 -0.113 0.000 0.730 184 G HN 0.195 nan 8.290 nan 0.000 0.501 185 F N -0.721 119.302 119.950 0.123 0.000 2.620 185 F HA 0.881 5.409 4.527 0.001 0.000 0.320 185 F C 0.152 176.080 175.800 0.213 0.000 1.069 185 F CA -1.236 56.841 58.000 0.128 0.000 0.953 185 F CB 1.835 40.855 39.000 0.034 0.000 1.322 185 F HN 0.290 nan 8.300 nan 0.000 0.479 186 F N -0.315 119.685 119.950 0.084 0.000 2.668 186 F HA 0.700 5.228 4.527 0.000 0.000 0.309 186 F C -1.778 173.756 175.800 -0.444 0.000 1.117 186 F CA -1.268 56.685 58.000 -0.079 0.000 0.951 186 F CB 1.866 40.877 39.000 0.018 0.000 1.323 186 F HN 0.376 nan 8.300 nan 0.000 0.451 187 K N 1.835 122.058 120.400 -0.297 0.000 2.427 187 K HA 0.468 4.788 4.320 0.001 0.000 0.252 187 K C -2.039 174.557 176.600 -0.005 0.000 0.931 187 K CA -0.756 55.273 56.287 -0.430 0.000 0.793 187 K CB 1.674 34.085 32.500 -0.148 0.000 1.211 187 K HN 0.741 nan 8.250 nan 0.000 0.426 188 Y N 2.192 122.668 120.300 0.293 0.000 2.304 188 Y HA 0.355 4.905 4.550 0.000 0.000 0.328 188 Y C 0.433 176.426 175.900 0.155 0.000 1.123 188 Y CA -0.245 57.996 58.100 0.236 0.000 1.218 188 Y CB 1.065 39.648 38.460 0.204 0.000 1.207 188 Y HN 0.303 nan 8.280 nan 0.000 0.495 189 R N 1.231 121.914 120.500 0.304 0.000 2.744 189 R HA 0.566 4.906 4.340 0.001 0.000 0.279 189 R C -1.410 174.938 176.300 0.080 0.000 0.977 189 R CA -1.254 54.963 56.100 0.196 0.000 0.906 189 R CB 2.197 32.637 30.300 0.234 0.000 1.197 189 R HN 0.373 nan 8.270 nan 0.000 0.463 190 V N 1.944 121.818 119.914 -0.067 0.000 2.585 190 V HA -0.063 4.057 4.120 0.001 0.000 0.296 190 V C 0.328 176.188 176.094 -0.390 0.000 1.035 190 V CA 0.321 62.404 62.300 -0.362 0.000 1.084 190 V CB 0.640 31.983 31.823 -0.799 0.000 0.953 190 V HN 0.633 nan 8.190 nan 0.000 0.483 191 D N 3.850 124.057 120.400 -0.322 0.000 2.468 191 D HA 0.222 4.862 4.640 0.001 0.000 0.218 191 D C 0.603 176.741 176.300 -0.271 0.000 1.155 191 D CA -0.272 53.617 54.000 -0.186 0.000 0.924 191 D CB 0.293 41.045 40.800 -0.079 0.000 1.029 191 D HN 0.371 nan 8.370 nan 0.000 0.515 192 F N 1.389 121.296 119.950 -0.071 0.000 2.293 192 F HA -0.067 4.461 4.527 0.001 0.000 0.300 192 F C 2.260 178.029 175.800 -0.052 0.000 1.086 192 F CA 0.534 58.468 58.000 -0.111 0.000 1.375 192 F CB 0.052 38.965 39.000 -0.145 0.000 1.045 192 F HN 0.349 nan 8.300 nan 0.000 0.516 193 E N 0.452 120.720 120.200 0.113 0.000 2.023 193 E HA -0.238 4.112 4.350 0.001 0.000 0.196 193 E C 2.529 179.144 176.600 0.025 0.000 1.003 193 E CA 1.413 57.852 56.400 0.066 0.000 0.809 193 E CB -0.746 28.976 29.700 0.038 0.000 0.755 193 E HN 0.356 nan 8.360 nan 0.000 0.449 194 A N 1.410 124.221 122.820 -0.015 0.000 1.902 194 A HA -0.145 4.175 4.320 0.001 0.000 0.217 194 A C 2.299 179.847 177.584 -0.059 0.000 1.181 194 A CA 1.237 53.248 52.037 -0.044 0.000 0.623 194 A CB -0.694 18.265 19.000 -0.069 0.000 0.818 194 A HN 0.249 nan 8.150 nan 0.000 0.443 195 L N -1.069 120.106 121.223 -0.081 0.000 2.044 195 L HA -0.110 4.230 4.340 0.001 0.000 0.205 195 L C 2.499 179.346 176.870 -0.038 0.000 1.075 195 L CA 2.029 56.811 54.840 -0.098 0.000 0.747 195 L CB -0.278 41.672 42.059 -0.181 0.000 0.903 195 L HN 0.532 nan 8.230 nan 0.000 0.435 196 E N -0.170 120.055 120.200 0.041 0.000 2.204 196 E HA -0.184 4.166 4.350 0.001 0.000 0.194 196 E C 1.097 177.736 176.600 0.065 0.000 0.989 196 E CA 0.991 57.449 56.400 0.097 0.000 0.824 196 E CB 0.209 30.010 29.700 0.167 0.000 0.756 196 E HN 0.483 nan 8.360 nan 0.000 0.477 197 N N 0.455 119.173 118.700 0.028 0.000 2.314 197 N HA 0.012 4.752 4.740 0.001 0.000 0.200 197 N C -0.421 175.071 175.510 -0.030 0.000 1.135 197 N CA -0.042 53.014 53.050 0.011 0.000 0.835 197 N CB 0.231 38.726 38.487 0.013 0.000 0.989 197 N HN 0.122 nan 8.380 nan 0.000 0.478 198 L N 2.546 123.728 121.223 -0.069 0.000 2.500 198 L HA 0.155 4.496 4.340 0.001 0.000 0.272 198 L C -1.363 175.439 176.870 -0.113 0.000 1.149 198 L CA -1.005 53.775 54.840 -0.100 0.000 0.897 198 L CB 0.793 42.772 42.059 -0.133 0.000 1.178 198 L HN -0.089 nan 8.230 nan 0.000 0.473 199 P HA -0.174 nan 4.420 nan 0.000 0.215 199 P C 1.349 178.590 177.300 -0.099 0.000 1.153 199 P CA 1.824 64.880 63.100 -0.074 0.000 0.853 199 P CB 0.106 31.773 31.700 -0.055 0.000 0.788 200 A N -0.784 121.968 122.820 -0.113 0.000 1.948 200 A HA -0.223 4.097 4.320 0.001 0.000 0.220 200 A C 2.130 179.606 177.584 -0.180 0.000 1.177 200 A CA 1.590 53.549 52.037 -0.129 0.000 0.636 200 A CB -1.634 17.291 19.000 -0.125 0.000 0.815 200 A HN 0.116 nan 8.150 nan 0.000 0.449 201 L N -0.503 120.564 121.223 -0.261 0.000 2.056 201 L HA -0.094 4.247 4.340 0.001 0.000 0.207 201 L C 2.299 178.949 176.870 -0.366 0.000 1.078 201 L CA 2.077 56.634 54.840 -0.472 0.000 0.749 201 L CB -0.478 41.149 42.059 -0.720 0.000 0.901 201 L HN 0.345 nan 8.230 nan 0.000 0.433 202 K N -0.846 119.445 120.400 -0.182 0.000 2.228 202 K HA -0.074 4.246 4.320 0.001 0.000 0.202 202 K C 1.722 178.318 176.600 -0.006 0.000 1.051 202 K CA 0.809 57.101 56.287 0.008 0.000 0.960 202 K CB 0.050 32.580 32.500 0.049 0.000 0.743 202 K HN 0.403 nan 8.250 nan 0.000 0.458 203 E N -0.150 120.019 120.200 -0.051 0.000 2.418 203 E HA -0.044 4.306 4.350 0.001 0.000 0.197 203 E C 0.619 177.183 176.600 -0.060 0.000 1.026 203 E CA 0.380 56.751 56.400 -0.048 0.000 0.862 203 E CB 0.159 29.824 29.700 -0.058 0.000 0.799 203 E HN 0.452 nan 8.360 nan 0.000 0.518 204 G N 1.984 110.739 108.800 -0.075 0.000 2.198 204 G HA2 -0.324 3.636 3.960 0.001 0.000 0.257 204 G HA3 -0.324 3.636 3.960 0.001 0.000 0.257 204 G C 0.490 175.292 174.900 -0.164 0.000 1.042 204 G CA 0.154 45.198 45.100 -0.094 0.000 0.791 204 G HN 0.232 nan 8.290 nan 0.000 0.502 205 R N -0.663 119.736 120.500 -0.168 0.000 2.515 205 R HA 0.295 4.635 4.340 0.001 0.000 0.294 205 R C 0.195 176.369 176.300 -0.210 0.000 1.021 205 R CA -0.116 55.870 56.100 -0.191 0.000 1.081 205 R CB 0.487 30.707 30.300 -0.132 0.000 1.263 205 R HN 0.321 nan 8.270 nan 0.000 0.557 206 I N 0.074 120.511 120.570 -0.223 0.000 2.410 206 I HA 0.208 4.379 4.170 0.001 0.000 0.286 206 I C 1.153 177.149 176.117 -0.202 0.000 1.009 206 I CA -0.298 60.882 61.300 -0.199 0.000 1.111 206 I CB 1.412 39.294 38.000 -0.196 0.000 1.262 206 I HN 0.111 nan 8.210 nan 0.000 0.443 207 G N 4.493 113.188 108.800 -0.175 0.000 2.838 207 G HA2 0.479 4.439 3.960 0.001 0.000 0.210 207 G HA3 0.479 4.439 3.960 0.001 0.000 0.210 207 G C 0.445 175.343 174.900 -0.003 0.000 1.153 207 G CA 0.583 45.647 45.100 -0.060 0.000 0.778 207 G HN 0.720 nan 8.290 nan 0.000 0.539 208 A N -0.717 122.055 122.820 -0.080 0.000 2.583 208 A HA 0.627 4.947 4.320 0.001 0.000 0.292 208 A C -1.573 175.936 177.584 -0.125 0.000 1.045 208 A CA -0.676 51.265 52.037 -0.159 0.000 0.672 208 A CB 0.602 19.491 19.000 -0.186 0.000 1.283 208 A HN 0.092 nan 8.150 nan 0.000 0.419 209 I N 0.405 120.904 120.570 -0.118 0.000 2.460 209 I HA 0.630 4.800 4.170 0.001 0.000 0.298 209 I C -0.272 175.805 176.117 -0.065 0.000 0.989 209 I CA -0.570 60.676 61.300 -0.090 0.000 1.173 209 I CB 1.749 39.709 38.000 -0.068 0.000 1.338 209 I HN 0.716 nan 8.210 nan 0.000 0.456 210 C N 6.276 125.535 119.300 -0.068 0.000 2.880 210 C HA 0.860 5.320 4.460 0.001 0.000 0.320 210 C C -0.651 174.316 174.990 -0.038 0.000 1.176 210 C CA -0.490 58.508 59.018 -0.034 0.000 1.390 210 C CB 0.281 27.995 27.740 -0.044 0.000 1.846 210 C HN 1.093 nan 8.230 nan 0.000 0.478 211 C N 3.293 122.604 119.300 0.018 0.000 3.285 211 C HA 0.924 5.384 4.460 0.001 0.000 0.325 211 C C -0.384 174.667 174.990 0.103 0.000 1.304 211 C CA -0.316 58.734 59.018 0.053 0.000 1.319 211 C CB 0.999 28.747 27.740 0.014 0.000 1.640 211 C HN 1.243 nan 8.230 nan 0.000 0.477 212 S N 1.170 116.939 115.700 0.115 0.000 2.489 212 S HA 0.794 5.264 4.470 0.001 0.000 0.291 212 S C -0.628 173.999 174.600 0.045 0.000 1.151 212 S CA -0.529 57.729 58.200 0.096 0.000 1.082 212 S CB 1.191 64.439 63.200 0.081 0.000 1.019 212 S HN 1.061 nan 8.310 nan 0.000 0.492 213 R N 2.418 122.950 120.500 0.052 0.000 2.575 213 R HA 0.376 4.717 4.340 0.001 0.000 0.292 213 R C -3.088 173.244 176.300 0.054 0.000 1.246 213 R CA -1.768 54.355 56.100 0.038 0.000 0.973 213 R CB 1.624 31.948 30.300 0.040 0.000 1.187 213 R HN 0.521 nan 8.270 nan 0.000 0.478 214 P HA 0.111 nan 4.420 nan 0.000 0.274 214 P C -0.622 176.667 177.300 -0.019 0.000 1.246 214 P CA -0.134 62.953 63.100 -0.022 0.000 0.795 214 P CB 0.855 32.498 31.700 -0.095 0.000 1.006 215 T N 1.983 116.479 114.554 -0.097 0.000 2.856 215 T HA 0.186 4.537 4.350 0.001 0.000 0.292 215 T C 0.334 174.911 174.700 -0.204 0.000 0.980 215 T CA -0.172 61.845 62.100 -0.138 0.000 1.091 215 T CB -0.076 68.664 68.868 -0.214 0.000 0.936 215 T HN 0.366 nan 8.240 nan 0.000 0.503 216 N N 3.540 122.139 118.700 -0.168 0.000 2.425 216 N HA 0.273 5.014 4.740 0.001 0.000 0.268 216 N C -1.993 173.295 175.510 -0.370 0.000 0.991 216 N CA -2.435 50.459 53.050 -0.261 0.000 0.931 216 N CB 1.774 40.238 38.487 -0.038 0.000 1.130 216 N HN 0.215 nan 8.380 nan 0.000 0.493 217 P HA 0.118 nan 4.420 nan 0.000 0.267 217 P C 0.737 177.593 177.300 -0.740 0.000 1.289 217 P CA 0.325 62.845 63.100 -0.968 0.000 0.866 217 P CB 0.284 31.066 31.700 -1.530 0.000 1.309 218 T N -4.610 109.459 114.554 -0.808 0.000 3.014 218 T HA 0.212 4.562 4.350 0.001 0.000 0.263 218 T C 1.654 176.068 174.700 -0.478 0.000 1.078 218 T CA 1.065 62.687 62.100 -0.798 0.000 1.135 218 T CB -1.252 67.004 68.868 -1.020 0.000 0.895 218 T HN 0.163 nan 8.240 nan 0.000 0.480 219 G N 1.609 110.215 108.800 -0.324 0.000 2.143 219 G HA2 -0.266 3.695 3.960 0.001 0.000 0.248 219 G HA3 -0.266 3.695 3.960 0.001 0.000 0.248 219 G C -0.103 174.692 174.900 -0.175 0.000 0.991 219 G CA 0.088 45.067 45.100 -0.202 0.000 0.689 219 G HN 0.847 nan 8.290 nan 0.000 0.522 220 N N -0.368 118.178 118.700 -0.255 0.000 2.529 220 N HA 0.482 5.222 4.740 0.001 0.000 0.278 220 N C -0.011 175.480 175.510 -0.032 0.000 1.146 220 N CA -0.133 52.880 53.050 -0.061 0.000 0.980 220 N CB 1.289 39.726 38.487 -0.085 0.000 1.124 220 N HN 0.164 nan 8.380 nan 0.000 0.458 221 V N 4.747 124.679 119.914 0.029 0.000 2.334 221 V HA 0.293 4.413 4.120 0.001 0.000 0.281 221 V C 0.101 176.233 176.094 0.062 0.000 1.016 221 V CA -0.793 61.523 62.300 0.027 0.000 0.832 221 V CB 0.857 32.693 31.823 0.022 0.000 0.999 221 V HN 0.585 nan 8.190 nan 0.000 0.439 222 L N 5.366 126.624 121.223 0.059 0.000 2.513 222 L HA 0.193 4.534 4.340 0.001 0.000 0.272 222 L C 1.246 178.177 176.870 0.102 0.000 1.187 222 L CA 0.198 55.088 54.840 0.084 0.000 0.895 222 L CB 0.682 42.784 42.059 0.071 0.000 1.147 222 L HN 0.813 nan 8.230 nan 0.000 0.483 223 T N -1.584 113.044 114.554 0.124 0.000 2.856 223 T HA 0.016 4.367 4.350 0.001 0.000 0.306 223 T C 0.849 175.632 174.700 0.138 0.000 1.062 223 T CA -0.843 61.334 62.100 0.128 0.000 1.083 223 T CB 0.848 69.796 68.868 0.133 0.000 0.984 223 T HN 0.504 nan 8.240 nan 0.000 0.542 224 D N 0.729 121.215 120.400 0.143 0.000 2.158 224 D HA -0.154 4.487 4.640 0.001 0.000 0.197 224 D C 2.148 178.519 176.300 0.118 0.000 0.995 224 D CA 1.837 55.925 54.000 0.146 0.000 0.846 224 D CB -0.207 40.701 40.800 0.180 0.000 0.941 224 D HN 0.951 nan 8.370 nan 0.000 0.456 225 E N 1.114 121.380 120.200 0.109 0.000 2.051 225 E HA -0.137 4.213 4.350 0.001 0.000 0.192 225 E C 0.815 177.488 176.600 0.122 0.000 0.991 225 E CA 0.641 57.091 56.400 0.082 0.000 0.799 225 E CB -0.294 29.448 29.700 0.069 0.000 0.748 225 E HN 0.287 nan 8.360 nan 0.000 0.449 229 H N 0.479 119.520 119.070 -0.049 0.000 2.319 229 H HA -0.007 4.549 4.556 0.001 0.000 0.299 229 H C 1.933 177.274 175.328 0.021 0.000 1.092 229 H CA 1.870 57.841 56.048 -0.128 0.000 1.302 229 H CB -0.039 29.439 29.762 -0.474 0.000 1.373 229 H HN 0.417 nan 8.280 nan 0.000 0.497 230 L N 0.047 121.430 121.223 0.267 0.000 2.079 230 L HA -0.195 4.146 4.340 0.001 0.000 0.210 230 L C 2.945 179.877 176.870 0.103 0.000 1.081 230 L CA 0.897 55.848 54.840 0.184 0.000 0.752 230 L CB -0.491 41.652 42.059 0.141 0.000 0.896 230 L HN 0.403 nan 8.230 nan 0.000 0.433 231 A N -0.057 122.803 122.820 0.066 0.000 1.933 231 A HA -0.222 4.098 4.320 0.001 0.000 0.218 231 A C 2.165 179.754 177.584 0.008 0.000 1.175 231 A CA 1.707 53.747 52.037 0.005 0.000 0.628 231 A CB -0.401 18.582 19.000 -0.028 0.000 0.814 231 A HN 0.482 nan 8.150 nan 0.000 0.444 232 E N -0.218 120.004 120.200 0.037 0.000 2.051 232 E HA -0.157 4.193 4.350 0.001 0.000 0.192 232 E C 1.901 178.536 176.600 0.059 0.000 0.991 232 E CA 1.314 57.728 56.400 0.024 0.000 0.799 232 E CB -0.334 29.373 29.700 0.012 0.000 0.748 232 E HN 0.692 nan 8.360 nan 0.000 0.449 233 I N 1.299 121.955 120.570 0.143 0.000 2.208 233 I HA -0.296 3.874 4.170 0.001 0.000 0.245 233 I C 2.594 178.827 176.117 0.193 0.000 1.097 233 I CA 0.982 62.407 61.300 0.210 0.000 1.363 233 I CB -0.385 37.749 38.000 0.223 0.000 1.051 233 I HN 0.100 nan 8.210 nan 0.000 0.413 234 A N 0.603 123.479 122.820 0.092 0.000 1.865 234 A HA -0.264 4.057 4.320 0.001 0.000 0.217 234 A C 2.503 180.095 177.584 0.012 0.000 1.191 234 A CA 2.351 54.411 52.037 0.037 0.000 0.623 234 A CB -0.693 18.292 19.000 -0.026 0.000 0.826 234 A HN 0.277 nan 8.150 nan 0.000 0.444 235 K N -0.352 120.035 120.400 -0.023 0.000 2.097 235 K HA -0.082 4.239 4.320 0.001 0.000 0.205 235 K C 2.315 178.871 176.600 -0.073 0.000 1.050 235 K CA 1.505 57.758 56.287 -0.057 0.000 0.938 235 K CB -0.595 31.860 32.500 -0.074 0.000 0.718 235 K HN 0.653 nan 8.250 nan 0.000 0.442 236 R N -1.356 119.089 120.500 -0.092 0.000 2.070 236 R HA -0.091 4.249 4.340 0.001 0.000 0.233 236 R C 1.717 177.801 176.300 -0.361 0.000 1.137 236 R CA 2.257 58.208 56.100 -0.250 0.000 0.945 236 R CB -0.349 29.745 30.300 -0.343 0.000 0.845 236 R HN 0.530 nan 8.270 nan 0.000 0.430 237 Y N 0.709 120.986 120.300 -0.039 0.000 2.471 237 Y HA 0.088 4.638 4.550 0.001 0.000 0.286 237 Y C 0.065 175.932 175.900 -0.055 0.000 1.188 237 Y CA 0.148 58.220 58.100 -0.047 0.000 1.286 237 Y CB 0.173 38.602 38.460 -0.052 0.000 1.072 237 Y HN 0.172 nan 8.280 nan 0.000 0.517 238 D N 1.386 121.800 120.400 0.022 0.000 2.699 238 D HA -0.202 4.438 4.640 0.001 0.000 0.239 238 D C -0.651 175.648 176.300 -0.001 0.000 1.136 238 D CA 0.883 54.882 54.000 -0.003 0.000 0.668 238 D CB -1.185 39.612 40.800 -0.005 0.000 1.060 238 D HN 0.568 nan 8.370 nan 0.000 0.429 239 I N -3.569 116.988 120.570 -0.022 0.000 2.769 239 I HA 0.665 4.835 4.170 0.001 0.000 0.298 239 I C -2.756 173.268 176.117 -0.155 0.000 1.128 239 I CA -2.247 59.001 61.300 -0.086 0.000 1.031 239 I CB 2.732 40.687 38.000 -0.075 0.000 1.235 239 I HN -0.301 nan 8.210 nan 0.000 0.423 240 P HA 0.158 nan 4.420 nan 0.000 0.275 240 P C -0.974 176.190 177.300 -0.227 0.000 1.228 240 P CA -0.314 62.606 63.100 -0.299 0.000 0.786 240 P CB 1.621 33.016 31.700 -0.509 0.000 0.927 241 L N 4.328 125.456 121.223 -0.158 0.000 2.255 241 L HA 0.371 4.711 4.340 0.001 0.000 0.289 241 L C -0.323 176.504 176.870 -0.072 0.000 1.046 241 L CA -0.517 54.264 54.840 -0.099 0.000 0.816 241 L CB -0.487 41.526 42.059 -0.076 0.000 1.197 241 L HN 0.221 nan 8.230 nan 0.000 0.427 242 I N 6.415 126.969 120.570 -0.026 0.000 2.395 242 I HA 0.311 4.481 4.170 0.001 0.000 0.289 242 I C -0.274 175.878 176.117 0.058 0.000 1.023 242 I CA -0.175 61.156 61.300 0.053 0.000 1.350 242 I CB 0.826 38.932 38.000 0.176 0.000 1.409 242 I HN 0.491 nan 8.210 nan 0.000 0.507 243 I N 5.068 125.662 120.570 0.040 0.000 2.439 243 I HA 0.200 4.370 4.170 0.001 0.000 0.285 243 I C -0.669 175.461 176.117 0.022 0.000 1.021 243 I CA -0.619 60.693 61.300 0.021 0.000 1.091 243 I CB 1.820 39.806 38.000 -0.024 0.000 1.242 243 I HN 0.473 nan 8.210 nan 0.000 0.439 244 D N 5.384 125.850 120.400 0.109 0.000 2.393 244 D HA 0.152 4.792 4.640 0.001 0.000 0.232 244 D C 0.122 176.448 176.300 0.043 0.000 1.192 244 D CA -0.083 54.020 54.000 0.173 0.000 0.882 244 D CB 0.460 41.431 40.800 0.286 0.000 1.038 244 D HN 0.423 nan 8.370 nan 0.000 0.499 245 N N 2.454 121.101 118.700 -0.089 0.000 2.327 245 N HA 0.180 4.920 4.740 0.001 0.000 0.231 245 N C 1.469 176.975 175.510 -0.006 0.000 1.130 245 N CA -0.033 52.979 53.050 -0.063 0.000 0.845 245 N CB 0.830 39.222 38.487 -0.158 0.000 1.073 245 N HN 0.413 nan 8.380 nan 0.000 0.496 246 A N 0.260 123.056 122.820 -0.039 0.000 1.915 246 A HA -0.253 4.068 4.320 0.001 0.000 0.220 246 A C 0.984 178.378 177.584 -0.316 0.000 1.198 246 A CA 1.638 53.553 52.037 -0.203 0.000 0.647 246 A CB -0.669 18.094 19.000 -0.395 0.000 0.825 246 A HN 0.493 nan 8.150 nan 0.000 0.456 247 Y N -0.781 119.521 120.300 0.003 0.000 2.485 247 Y HA 0.420 4.970 4.550 0.000 0.000 0.260 247 Y C 1.457 177.357 175.900 -0.000 0.000 1.173 247 Y CA -0.297 57.790 58.100 -0.022 0.000 1.252 247 Y CB -0.114 38.290 38.460 -0.093 0.000 1.123 247 Y HN 0.353 nan 8.280 nan 0.000 0.524 251 F N -0.319 119.730 119.950 0.166 0.000 2.608 251 F HA 0.687 5.214 4.527 0.001 0.000 0.309 251 F C -2.372 173.521 175.800 0.155 0.000 1.103 251 F CA -2.008 56.062 58.000 0.118 0.000 0.954 251 F CB 0.810 39.826 39.000 0.027 0.000 1.267 251 F HN -0.381 nan 8.300 nan 0.000 0.444 252 P HA -0.056 nan 4.420 nan 0.000 0.242 252 P C -0.105 177.344 177.300 0.248 0.000 1.197 252 P CA 0.716 63.996 63.100 0.300 0.000 0.765 252 P CB -0.030 31.826 31.700 0.260 0.000 0.936 253 N N 0.094 118.917 118.700 0.205 0.000 2.738 253 N HA -0.162 4.578 4.740 0.001 0.000 0.249 253 N C -0.552 175.053 175.510 0.160 0.000 1.047 253 N CA 0.240 53.393 53.050 0.171 0.000 0.707 253 N CB -2.064 36.532 38.487 0.182 0.000 0.937 253 N HN 0.229 nan 8.380 nan 0.000 0.545 254 I N 1.036 121.683 120.570 0.129 0.000 2.212 254 I HA 0.199 4.370 4.170 0.001 0.000 0.285 254 I C 0.258 176.257 176.117 -0.196 0.000 1.116 254 I CA 0.113 61.450 61.300 0.063 0.000 1.644 254 I CB -0.236 37.790 38.000 0.043 0.000 1.485 254 I HN 0.187 nan 8.210 nan 0.000 0.728 255 I N 2.248 122.737 120.570 -0.136 0.000 2.478 255 I HA 0.171 4.342 4.170 0.001 0.000 0.287 255 I C -0.289 175.815 176.117 -0.022 0.000 1.042 255 I CA -0.551 60.634 61.300 -0.192 0.000 1.067 255 I CB 1.928 39.908 38.000 -0.033 0.000 1.233 255 I HN 0.209 nan 8.210 nan 0.000 0.431 256 Y N 2.332 122.671 120.300 0.065 0.000 2.449 256 Y HA 0.294 4.844 4.550 0.000 0.000 0.254 256 Y C 0.969 176.903 175.900 0.057 0.000 1.140 256 Y CA -0.512 57.628 58.100 0.066 0.000 1.272 256 Y CB 0.035 38.542 38.460 0.078 0.000 1.114 256 Y HN 0.293 nan 8.280 nan 0.000 0.525 257 S N -0.167 115.623 115.700 0.151 0.000 2.664 257 S HA 0.211 4.681 4.470 0.001 0.000 0.304 257 S C -0.934 173.707 174.600 0.067 0.000 1.099 257 S CA -0.891 57.373 58.200 0.108 0.000 1.003 257 S CB 1.489 64.746 63.200 0.094 0.000 1.092 257 S HN 0.110 nan 8.310 nan 0.000 0.525 258 D N 1.207 121.645 120.400 0.063 0.000 2.450 258 D HA 0.452 5.092 4.640 0.001 0.000 0.247 258 D C -0.459 175.848 176.300 0.012 0.000 1.162 258 D CA 0.549 54.571 54.000 0.037 0.000 0.879 258 D CB 0.297 41.152 40.800 0.090 0.000 1.163 258 D HN 0.693 nan 8.370 nan 0.000 0.472 259 A N 3.593 126.335 122.820 -0.129 0.000 2.594 259 A HA 0.562 4.882 4.320 0.001 0.000 0.296 259 A C -1.579 175.797 177.584 -0.348 0.000 1.061 259 A CA -0.773 51.211 52.037 -0.088 0.000 0.689 259 A CB 1.048 20.047 19.000 -0.002 0.000 1.280 259 A HN 0.706 nan 8.150 nan 0.000 0.406 260 H N 0.021 119.177 119.070 0.143 0.000 2.600 260 H HA 0.603 5.159 4.556 0.001 0.000 0.357 260 H C -0.855 174.587 175.328 0.191 0.000 1.106 260 H CA -0.547 55.610 56.048 0.183 0.000 1.193 260 H CB 1.841 31.710 29.762 0.178 0.000 1.594 260 H HN 0.611 nan 8.280 nan 0.000 0.526 261 L N 2.724 124.143 121.223 0.325 0.000 2.276 261 L HA 0.368 4.709 4.340 0.001 0.000 0.286 261 L C -0.727 176.356 176.870 0.354 0.000 1.061 261 L CA 0.160 55.159 54.840 0.265 0.000 0.807 261 L CB 0.073 42.242 42.059 0.184 0.000 1.177 261 L HN 0.702 nan 8.230 nan 0.000 0.429 262 N N 3.336 122.201 118.700 0.276 0.000 2.312 262 N HA 0.675 5.416 4.740 0.001 0.000 0.296 262 N C -2.065 173.400 175.510 -0.074 0.000 1.193 262 N CA -0.541 52.649 53.050 0.233 0.000 0.773 262 N CB 1.513 40.089 38.487 0.148 0.000 1.435 262 N HN 0.604 nan 8.380 nan 0.000 0.484 263 W N 1.038 121.961 121.300 -0.629 0.000 3.296 263 W HA 0.386 5.047 4.660 0.001 0.000 0.314 263 W C -1.828 174.339 176.519 -0.588 0.000 1.238 263 W CA -0.207 56.587 57.345 -0.917 0.000 1.193 263 W CB 1.193 29.468 29.460 -1.975 0.000 1.383 263 W HN 0.660 nan 8.180 nan 0.000 0.545 264 D N 0.916 120.477 120.400 -1.398 0.000 2.677 264 D HA 0.260 4.900 4.640 0.001 0.000 0.298 264 D C -0.287 174.834 176.300 -1.964 0.000 1.250 264 D CA -0.655 52.531 54.000 -1.356 0.000 0.888 264 D CB 0.688 41.118 40.800 -0.616 0.000 1.397 264 D HN 0.370 nan 8.370 nan 0.000 0.461 265 N N -0.923 117.062 118.700 -1.193 0.000 2.443 265 N HA -0.095 4.645 4.740 0.001 0.000 0.184 265 N C 0.732 175.981 175.510 -0.434 0.000 1.037 265 N CA 0.681 53.310 53.050 -0.702 0.000 0.896 265 N CB -0.198 38.104 38.487 -0.308 0.000 0.959 265 N HN 0.335 nan 8.380 nan 0.000 0.442 266 N N -0.482 117.950 118.700 -0.447 0.000 2.336 266 N HA 0.037 4.777 4.740 0.001 0.000 0.189 266 N C -0.888 174.446 175.510 -0.294 0.000 1.113 266 N CA 0.275 53.152 53.050 -0.289 0.000 0.858 266 N CB 0.389 38.741 38.487 -0.226 0.000 0.970 266 N HN -0.018 nan 8.380 nan 0.000 0.471 267 T N 0.688 114.983 114.554 -0.433 0.000 2.829 267 T HA 0.443 4.793 4.350 0.001 0.000 0.282 267 T C 0.112 174.768 174.700 -0.074 0.000 0.990 267 T CA -0.399 61.525 62.100 -0.293 0.000 1.028 267 T CB 1.580 70.215 68.868 -0.389 0.000 0.951 267 T HN -0.039 nan 8.240 nan 0.000 0.460 268 I N 3.834 124.403 120.570 -0.003 0.000 2.354 268 I HA 0.331 4.502 4.170 0.001 0.000 0.286 268 I C -0.552 175.583 176.117 0.031 0.000 1.007 268 I CA -0.630 60.719 61.300 0.080 0.000 1.167 268 I CB 1.021 39.072 38.000 0.085 0.000 1.320 268 I HN 0.350 nan 8.210 nan 0.000 0.458 269 L N 6.025 127.249 121.223 0.002 0.000 2.272 269 L HA 0.452 4.792 4.340 0.001 0.000 0.289 269 L C -0.577 176.075 176.870 -0.363 0.000 1.032 269 L CA -0.483 54.220 54.840 -0.228 0.000 0.810 269 L CB 1.489 43.381 42.059 -0.279 0.000 1.205 269 L HN 0.619 nan 8.230 nan 0.000 0.422 270 C N 3.451 122.503 119.300 -0.413 0.000 2.341 270 C HA 0.703 5.164 4.460 0.001 0.000 0.338 270 C C -0.067 174.584 174.990 -0.564 0.000 1.257 270 C CA -0.668 58.156 59.018 -0.323 0.000 1.883 270 C CB 0.232 27.887 27.740 -0.143 0.000 2.334 270 C HN 0.508 nan 8.230 nan 0.000 0.524 271 F N 0.857 120.820 119.950 0.020 0.000 2.640 271 F HA 0.759 5.287 4.527 0.000 0.000 0.324 271 F C 0.341 176.174 175.800 0.055 0.000 1.077 271 F CA -0.588 57.426 58.000 0.022 0.000 0.965 271 F CB 1.461 40.468 39.000 0.012 0.000 1.351 271 F HN 0.505 nan 8.300 nan 0.000 0.487 272 S N -0.152 115.735 115.700 0.311 0.000 2.579 272 S HA 0.583 5.053 4.470 0.001 0.000 0.272 272 S C -0.411 174.354 174.600 0.276 0.000 1.141 272 S CA -0.627 57.702 58.200 0.215 0.000 0.843 272 S CB 1.324 64.568 63.200 0.074 0.000 1.122 272 S HN 0.675 nan 8.310 nan 0.000 0.468 273 L N 2.305 123.642 121.223 0.190 0.000 2.585 273 L HA 0.171 4.512 4.340 0.001 0.000 0.226 273 L C 2.044 178.960 176.870 0.076 0.000 1.113 273 L CA 0.125 55.045 54.840 0.133 0.000 0.876 273 L CB -0.214 41.860 42.059 0.025 0.000 1.072 273 L HN 0.576 nan 8.230 nan 0.000 0.468 274 S N 0.480 116.212 115.700 0.053 0.000 2.359 274 S HA -0.119 4.351 4.470 0.001 0.000 0.224 274 S C 1.721 176.349 174.600 0.046 0.000 1.035 274 S CA 1.269 59.487 58.200 0.029 0.000 1.018 274 S CB -0.042 63.158 63.200 0.001 0.000 0.876 274 S HN 0.323 nan 8.310 nan 0.000 0.448 275 K N 1.738 122.149 120.400 0.018 0.000 2.444 275 K HA 0.222 4.543 4.320 0.001 0.000 0.193 275 K C 1.618 178.316 176.600 0.163 0.000 1.024 275 K CA 0.203 56.511 56.287 0.035 0.000 1.077 275 K CB -0.505 31.889 32.500 -0.176 0.000 0.833 275 K HN 0.650 nan 8.250 nan 0.000 0.517 276 I N -3.337 117.354 120.570 0.201 0.000 3.428 276 I HA 0.220 4.391 4.170 0.001 0.000 0.286 276 I C 0.829 177.130 176.117 0.307 0.000 1.287 276 I CA 0.595 62.048 61.300 0.255 0.000 1.396 276 I CB 0.027 38.185 38.000 0.263 0.000 1.062 276 I HN 0.106 nan 8.210 nan 0.000 0.471 277 G N 1.868 110.826 108.800 0.263 0.000 2.164 277 G HA2 -0.130 3.830 3.960 0.001 0.000 0.154 277 G HA3 -0.130 3.830 3.960 0.001 0.000 0.154 277 G C 0.046 175.067 174.900 0.200 0.000 1.014 277 G CA -0.137 45.137 45.100 0.291 0.000 0.683 277 G HN 0.314 nan 8.290 nan 0.000 0.500 278 L N 1.214 122.467 121.223 0.049 0.000 3.168 278 L HA 0.266 4.606 4.340 0.001 0.000 0.277 278 L C -0.536 176.313 176.870 -0.035 0.000 1.308 278 L CA -1.237 53.547 54.840 -0.094 0.000 0.976 278 L CB 0.767 42.660 42.059 -0.276 0.000 1.383 278 L HN 0.031 nan 8.230 nan 0.000 0.572 279 P HA -0.092 nan 4.420 nan 0.000 0.218 279 P C 1.052 178.357 177.300 0.008 0.000 1.149 279 P CA 0.687 63.799 63.100 0.019 0.000 0.817 279 P CB 0.251 31.977 31.700 0.043 0.000 0.785 283 T N 0.241 114.807 114.554 0.021 0.000 2.892 283 T HA 0.544 4.894 4.350 0.001 0.000 0.311 283 T C 0.343 175.101 174.700 0.098 0.000 1.033 283 T CA -0.567 61.565 62.100 0.054 0.000 0.991 283 T CB 2.044 70.928 68.868 0.026 0.000 0.981 283 T HN 0.443 nan 8.240 nan 0.000 0.457 284 G N 2.225 111.078 108.800 0.088 0.000 2.410 284 G HA2 0.776 4.736 3.960 0.001 0.000 0.330 284 G HA3 0.776 4.736 3.960 0.001 0.000 0.330 284 G C -0.838 174.157 174.900 0.158 0.000 1.142 284 G CA -0.715 44.437 45.100 0.087 0.000 0.902 284 G HN 0.719 nan 8.290 nan 0.000 0.491 285 I N 0.791 121.488 120.570 0.211 0.000 2.498 285 I HA 0.394 4.564 4.170 0.001 0.000 0.290 285 I C -0.677 175.588 176.117 0.246 0.000 1.032 285 I CA -0.560 60.896 61.300 0.260 0.000 1.073 285 I CB 2.373 40.582 38.000 0.348 0.000 1.251 285 I HN 0.185 nan 8.210 nan 0.000 0.426 286 I N 6.296 126.966 120.570 0.165 0.000 2.406 286 I HA 0.405 4.575 4.170 0.001 0.000 0.290 286 I C -0.720 175.461 176.117 0.106 0.000 0.999 286 I CA -0.899 60.466 61.300 0.110 0.000 1.124 286 I CB 2.104 40.147 38.000 0.072 0.000 1.289 286 I HN 0.162 nan 8.210 nan 0.000 0.441 287 V N 5.993 125.954 119.914 0.077 0.000 2.357 287 V HA 0.855 4.975 4.120 0.001 0.000 0.284 287 V C 0.134 176.260 176.094 0.053 0.000 1.018 287 V CA -0.149 62.108 62.300 -0.070 0.000 0.841 287 V CB 1.033 32.676 31.823 -0.300 0.000 0.991 287 V HN 0.900 nan 8.190 nan 0.000 0.437 288 A N 3.564 126.464 122.820 0.134 0.000 2.581 288 A HA 0.664 4.984 4.320 0.001 0.000 0.290 288 A C -0.988 176.817 177.584 0.368 0.000 1.119 288 A CA -0.734 51.509 52.037 0.344 0.000 0.670 288 A CB 1.092 20.225 19.000 0.222 0.000 1.280 288 A HN 0.714 nan 8.150 nan 0.000 0.425 289 D N 0.219 120.822 120.400 0.337 0.000 2.419 289 D HA 0.385 5.025 4.640 0.001 0.000 0.236 289 D C 1.472 177.874 176.300 0.169 0.000 1.165 289 D CA 0.962 55.107 54.000 0.243 0.000 0.882 289 D CB 1.027 41.903 40.800 0.126 0.000 1.201 289 D HN 0.833 nan 8.370 nan 0.000 0.443 290 A N 3.803 126.705 122.820 0.137 0.000 1.927 290 A HA -0.285 4.036 4.320 0.001 0.000 0.220 290 A C 1.997 179.625 177.584 0.073 0.000 1.185 290 A CA 2.040 54.132 52.037 0.092 0.000 0.639 290 A CB -0.658 18.388 19.000 0.075 0.000 0.820 290 A HN 0.745 nan 8.150 nan 0.000 0.451 291 K N -0.551 119.894 120.400 0.076 0.000 2.097 291 K HA -0.095 4.225 4.320 0.001 0.000 0.206 291 K C 1.753 178.391 176.600 0.063 0.000 1.049 291 K CA 1.586 57.910 56.287 0.060 0.000 0.933 291 K CB -0.202 32.337 32.500 0.064 0.000 0.717 291 K HN 0.311 nan 8.250 nan 0.000 0.442 292 V N 1.421 121.398 119.914 0.105 0.000 2.407 292 V HA -0.211 3.910 4.120 0.001 0.000 0.245 292 V C 2.240 178.376 176.094 0.069 0.000 1.041 292 V CA 1.045 63.416 62.300 0.118 0.000 1.040 292 V CB -0.317 31.631 31.823 0.207 0.000 0.671 292 V HN 0.288 nan 8.190 nan 0.000 0.455 293 I N 0.401 121.015 120.570 0.073 0.000 2.226 293 I HA -0.199 3.971 4.170 0.001 0.000 0.245 293 I C 2.493 178.621 176.117 0.017 0.000 1.100 293 I CA 1.457 62.789 61.300 0.052 0.000 1.374 293 I CB -1.324 36.712 38.000 0.059 0.000 1.057 293 I HN 0.453 nan 8.210 nan 0.000 0.413 294 E N 1.020 121.226 120.200 0.011 0.000 2.058 294 E HA -0.205 4.145 4.350 0.001 0.000 0.194 294 E C 2.362 178.931 176.600 -0.052 0.000 0.997 294 E CA 1.536 57.928 56.400 -0.015 0.000 0.801 294 E CB -0.145 29.550 29.700 -0.009 0.000 0.746 294 E HN 0.506 nan 8.360 nan 0.000 0.450 295 A N 0.882 123.664 122.820 -0.064 0.000 1.877 295 A HA -0.163 4.158 4.320 0.001 0.000 0.216 295 A C 2.527 180.003 177.584 -0.179 0.000 1.186 295 A CA 1.375 53.337 52.037 -0.124 0.000 0.620 295 A CB -0.775 18.139 19.000 -0.143 0.000 0.822 295 A HN 0.128 nan 8.150 nan 0.000 0.443 296 V N 0.164 119.996 119.914 -0.136 0.000 2.332 296 V HA -0.240 3.881 4.120 0.001 0.000 0.248 296 V C 2.787 178.773 176.094 -0.180 0.000 1.055 296 V CA 2.365 64.557 62.300 -0.180 0.000 1.038 296 V CB -0.875 30.952 31.823 0.007 0.000 0.651 296 V HN 0.571 nan 8.190 nan 0.000 0.450 297 S N -0.201 115.448 115.700 -0.086 0.000 2.368 297 S HA 0.020 4.491 4.470 0.001 0.000 0.225 297 S C 1.305 175.850 174.600 -0.092 0.000 1.030 297 S CA 0.853 59.020 58.200 -0.056 0.000 0.999 297 S CB -0.364 62.822 63.200 -0.023 0.000 0.844 297 S HN 0.658 nan 8.310 nan 0.000 0.459 301 A N 1.237 124.032 122.820 -0.042 0.000 1.917 301 A HA -0.083 4.237 4.320 0.001 0.000 0.219 301 A C 2.082 179.639 177.584 -0.044 0.000 1.182 301 A CA 2.393 54.401 52.037 -0.048 0.000 0.633 301 A CB -0.589 18.374 19.000 -0.062 0.000 0.819 301 A HN 0.112 nan 8.150 nan 0.000 0.448 302 V N -1.153 118.734 119.914 -0.046 0.000 2.379 302 V HA -0.114 4.007 4.120 0.001 0.000 0.243 302 V C 2.472 178.567 176.094 0.001 0.000 1.035 302 V CA 1.623 63.903 62.300 -0.033 0.000 1.035 302 V CB -0.414 31.382 31.823 -0.046 0.000 0.673 302 V HN 0.335 nan 8.190 nan 0.000 0.457 303 V N 0.686 120.627 119.914 0.045 0.000 2.488 303 V HA -0.044 4.076 4.120 0.001 0.000 0.246 303 V C 1.754 177.896 176.094 0.081 0.000 1.046 303 V CA 1.709 64.068 62.300 0.098 0.000 1.053 303 V CB -0.474 31.500 31.823 0.250 0.000 0.679 303 V HN 0.555 nan 8.190 nan 0.000 0.458 304 N N -1.879 116.875 118.700 0.091 0.000 2.210 304 N HA 0.212 4.953 4.740 0.001 0.000 0.203 304 N C 1.046 176.592 175.510 0.059 0.000 1.175 304 N CA 0.214 53.312 53.050 0.081 0.000 0.894 304 N CB 1.789 40.349 38.487 0.121 0.000 1.041 304 N HN 0.209 nan 8.380 nan 0.000 0.506 305 L N -0.901 120.332 121.223 0.018 0.000 3.467 305 L HA -0.314 4.026 4.340 0.001 0.000 0.185 305 L C -0.323 176.535 176.870 -0.019 0.000 4.356 305 L CA 2.078 56.892 54.840 -0.042 0.000 0.777 305 L CB -1.431 40.584 42.059 -0.074 0.000 3.491 305 L HN 0.208 nan 8.230 nan 0.000 0.841 306 A N -0.828 122.031 122.820 0.064 0.000 2.572 306 A HA 0.817 5.138 4.320 0.001 0.000 0.295 306 A C -2.799 174.860 177.584 0.124 0.000 1.072 306 A CA -0.490 51.609 52.037 0.103 0.000 0.691 306 A CB 1.657 20.756 19.000 0.165 0.000 1.291 306 A HN 0.151 nan 8.150 nan 0.000 0.404 307 P HA 0.282 nan 4.420 nan 0.000 0.276 307 P C 0.202 177.560 177.300 0.097 0.000 1.261 307 P CA -0.032 63.133 63.100 0.108 0.000 0.800 307 P CB 0.576 32.346 31.700 0.115 0.000 1.066 308 T N 0.251 114.850 114.554 0.075 0.000 2.926 308 T HA 0.097 4.447 4.350 0.001 0.000 0.307 308 T C 1.256 175.983 174.700 0.046 0.000 1.059 308 T CA -0.158 61.978 62.100 0.060 0.000 1.122 308 T CB -0.029 68.866 68.868 0.045 0.000 0.972 308 T HN 0.525 nan 8.240 nan 0.000 0.545 309 R N 2.543 123.067 120.500 0.040 0.000 2.531 309 R HA 0.200 4.540 4.340 0.001 0.000 0.316 309 R C 1.195 177.435 176.300 -0.100 0.000 0.955 309 R CA -0.176 55.910 56.100 -0.023 0.000 1.120 309 R CB -0.297 30.000 30.300 -0.005 0.000 1.361 309 R HN 0.529 nan 8.270 nan 0.000 0.534 310 F N 2.063 121.949 119.950 -0.107 0.000 2.259 310 F HA 0.232 4.759 4.527 0.001 0.000 0.298 310 F C 2.250 177.937 175.800 -0.188 0.000 1.088 310 F CA 1.815 59.739 58.000 -0.127 0.000 1.358 310 F CB 0.008 38.957 39.000 -0.085 0.000 1.040 310 F HN 0.191 nan 8.300 nan 0.000 0.505 311 G N -0.437 108.280 108.800 -0.137 0.000 2.418 311 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 311 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 311 G C 1.876 176.445 174.900 -0.552 0.000 1.158 311 G CA 0.714 45.649 45.100 -0.275 0.000 0.771 311 G HN 0.469 nan 8.290 nan 0.000 0.545 312 A N 1.105 123.538 122.820 -0.646 0.000 1.978 312 A HA 0.236 4.556 4.320 0.001 0.000 0.220 312 A C 2.783 179.878 177.584 -0.815 0.000 1.170 312 A CA 2.247 53.606 52.037 -1.130 0.000 0.636 312 A CB -0.674 17.944 19.000 -0.637 0.000 0.810 312 A HN 0.750 nan 8.150 nan 0.000 0.448 313 A N -0.300 122.129 122.820 -0.651 0.000 1.873 313 A HA -0.024 4.296 4.320 0.001 0.000 0.215 313 A C 1.977 179.249 177.584 -0.520 0.000 1.186 313 A CA 1.659 53.320 52.037 -0.628 0.000 0.616 313 A CB -0.541 17.858 19.000 -1.003 0.000 0.823 313 A HN 0.391 nan 8.150 nan 0.000 0.442 314 I N 0.125 120.381 120.570 -0.523 0.000 2.226 314 I HA -0.205 3.966 4.170 0.001 0.000 0.245 314 I C 2.827 178.772 176.117 -0.287 0.000 1.100 314 I CA 1.423 62.528 61.300 -0.326 0.000 1.374 314 I CB -0.502 37.313 38.000 -0.308 0.000 1.057 314 I HN 0.310 nan 8.210 nan 0.000 0.413 315 A N -0.803 121.770 122.820 -0.412 0.000 1.968 315 A HA -0.143 4.177 4.320 0.001 0.000 0.217 315 A C 2.353 179.844 177.584 -0.155 0.000 1.169 315 A CA 1.953 53.796 52.037 -0.324 0.000 0.638 315 A CB -1.137 17.596 19.000 -0.445 0.000 0.812 315 A HN 0.392 nan 8.150 nan 0.000 0.446 316 T N 1.234 115.690 114.554 -0.163 0.000 2.565 316 T HA -0.145 4.205 4.350 0.001 0.000 0.265 316 T C -0.101 174.600 174.700 0.003 0.000 1.082 316 T CA 2.135 64.267 62.100 0.052 0.000 1.173 316 T CB -1.305 67.573 68.868 0.016 0.000 0.864 316 T HN 0.508 nan 8.240 nan 0.000 0.425 317 P HA 0.031 nan 4.420 nan 0.000 0.218 317 P C 1.564 178.851 177.300 -0.022 0.000 1.149 317 P CA 0.976 64.061 63.100 -0.026 0.000 0.817 317 P CB -0.342 31.338 31.700 -0.033 0.000 0.785 318 L N -1.159 120.039 121.223 -0.041 0.000 2.201 318 L HA -0.084 4.256 4.340 0.001 0.000 0.212 318 L C 2.567 179.381 176.870 -0.093 0.000 1.105 318 L CA 0.943 55.752 54.840 -0.052 0.000 0.775 318 L CB -0.904 41.125 42.059 -0.049 0.000 0.913 318 L HN -0.150 nan 8.230 nan 0.000 0.440 319 V N -0.008 119.833 119.914 -0.121 0.000 2.446 319 V HA -0.126 3.994 4.120 0.001 0.000 0.244 319 V C 2.784 178.896 176.094 0.030 0.000 1.039 319 V CA 1.468 63.659 62.300 -0.181 0.000 1.045 319 V CB -0.581 31.083 31.823 -0.264 0.000 0.681 319 V HN 0.419 nan 8.190 nan 0.000 0.459 320 A N 1.995 124.831 122.820 0.027 0.000 1.917 320 A HA -0.250 4.070 4.320 0.001 0.000 0.219 320 A C 1.791 179.410 177.584 0.059 0.000 1.182 320 A CA 2.418 54.483 52.037 0.047 0.000 0.633 320 A CB -0.675 18.338 19.000 0.022 0.000 0.819 320 A HN 0.775 nan 8.150 nan 0.000 0.448 321 N N -2.244 116.487 118.700 0.051 0.000 2.214 321 N HA 0.092 4.832 4.740 0.001 0.000 0.214 321 N C -0.521 175.038 175.510 0.081 0.000 1.132 321 N CA 0.633 53.712 53.050 0.050 0.000 0.856 321 N CB 0.068 38.570 38.487 0.024 0.000 1.020 321 N HN 0.287 nan 8.380 nan 0.000 0.509 322 D N 0.053 120.542 120.400 0.149 0.000 3.077 322 D HA -0.205 4.435 4.640 0.001 0.000 0.217 322 D C 0.917 177.283 176.300 0.109 0.000 1.162 322 D CA 0.583 54.715 54.000 0.220 0.000 0.943 322 D CB -0.923 40.022 40.800 0.241 0.000 1.122 322 D HN 0.517 nan 8.370 nan 0.000 0.413 323 R N 0.252 120.778 120.500 0.043 0.000 2.148 323 R HA 0.048 4.389 4.340 0.001 0.000 0.227 323 R C 2.527 178.818 176.300 -0.014 0.000 1.103 323 R CA 0.818 56.925 56.100 0.012 0.000 0.983 323 R CB -0.028 30.272 30.300 -0.001 0.000 0.874 323 R HN 0.389 nan 8.270 nan 0.000 0.451 324 I N 1.234 121.765 120.570 -0.065 0.000 2.286 324 I HA -0.320 3.850 4.170 0.001 0.000 0.248 324 I C 2.366 178.463 176.117 -0.033 0.000 1.115 324 I CA 1.463 62.672 61.300 -0.151 0.000 1.392 324 I CB 0.008 37.728 38.000 -0.467 0.000 1.065 324 I HN 0.103 nan 8.210 nan 0.000 0.418 325 K N 0.179 120.615 120.400 0.060 0.000 2.062 325 K HA -0.186 4.134 4.320 0.001 0.000 0.205 325 K C 2.106 178.762 176.600 0.094 0.000 1.051 325 K CA 1.309 57.681 56.287 0.142 0.000 0.941 325 K CB -0.016 32.586 32.500 0.170 0.000 0.719 325 K HN 0.426 nan 8.250 nan 0.000 0.440 326 Q N 0.501 120.339 119.800 0.063 0.000 2.084 326 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 326 Q C 2.125 178.143 176.000 0.031 0.000 0.978 326 Q CA 1.221 57.050 55.803 0.043 0.000 0.844 326 Q CB -0.126 28.629 28.738 0.028 0.000 0.898 326 Q HN 0.204 nan 8.270 nan 0.000 0.426 327 L N 0.456 121.686 121.223 0.011 0.000 2.046 327 L HA -0.177 4.164 4.340 0.001 0.000 0.208 327 L C 2.114 179.002 176.870 0.030 0.000 1.077 327 L CA 1.809 56.638 54.840 -0.018 0.000 0.747 327 L CB -0.537 41.482 42.059 -0.066 0.000 0.896 327 L HN 0.011 nan 8.230 nan 0.000 0.432 328 S N -0.303 115.446 115.700 0.082 0.000 2.355 328 S HA -0.157 4.313 4.470 0.001 0.000 0.222 328 S C 1.552 176.239 174.600 0.145 0.000 1.031 328 S CA 1.437 59.723 58.200 0.144 0.000 0.993 328 S CB -0.432 62.891 63.200 0.204 0.000 0.859 328 S HN 0.550 nan 8.310 nan 0.000 0.453 329 D N 1.312 121.784 120.400 0.120 0.000 2.137 329 D HA 0.021 4.661 4.640 0.001 0.000 0.202 329 D C 1.627 177.983 176.300 0.094 0.000 0.970 329 D CA 0.806 54.874 54.000 0.113 0.000 0.837 329 D CB -0.451 40.405 40.800 0.093 0.000 0.981 329 D HN 0.244 nan 8.370 nan 0.000 0.475 330 N N 0.302 119.042 118.700 0.067 0.000 2.333 330 N HA -0.045 4.696 4.740 0.001 0.000 0.178 330 N C 1.421 176.958 175.510 0.046 0.000 1.018 330 N CA 0.754 53.833 53.050 0.048 0.000 0.882 330 N CB 0.298 38.801 38.487 0.027 0.000 0.984 330 N HN 0.230 nan 8.380 nan 0.000 0.434 331 E N 0.150 120.375 120.200 0.042 0.000 2.288 331 E HA 0.235 4.586 4.350 0.001 0.000 0.200 331 E C 2.132 178.769 176.600 0.062 0.000 0.880 331 E CA -0.003 56.412 56.400 0.025 0.000 0.971 331 E CB 0.122 29.796 29.700 -0.043 0.000 0.954 331 E HN 0.195 nan 8.360 nan 0.000 0.489 332 I N 1.849 122.474 120.570 0.091 0.000 2.162 332 I HA -0.204 3.966 4.170 0.001 0.000 0.238 332 I C 2.722 179.035 176.117 0.327 0.000 1.076 332 I CA 1.162 62.568 61.300 0.177 0.000 1.353 332 I CB -0.250 37.891 38.000 0.235 0.000 1.063 332 I HN 0.035 nan 8.210 nan 0.000 0.408 333 K N 1.316 121.903 120.400 0.310 0.000 2.020 333 K HA -0.187 4.133 4.320 0.001 0.000 0.212 333 K C -0.583 176.209 176.600 0.319 0.000 1.050 333 K CA 1.983 58.494 56.287 0.374 0.000 0.929 333 K CB -0.935 31.746 32.500 0.301 0.000 0.714 333 K HN 0.152 nan 8.250 nan 0.000 0.443 334 P HA -0.118 nan 4.420 nan 0.000 0.217 334 P C 1.031 178.373 177.300 0.069 0.000 1.150 334 P CA 0.917 64.073 63.100 0.092 0.000 0.832 334 P CB -0.097 31.644 31.700 0.068 0.000 0.787 335 F N -0.522 119.398 119.950 -0.049 0.000 2.065 335 F HA -0.280 4.247 4.527 0.001 0.000 0.298 335 F C 2.017 177.731 175.800 -0.143 0.000 1.112 335 F CA 1.754 59.658 58.000 -0.160 0.000 1.212 335 F CB -0.947 37.861 39.000 -0.321 0.000 0.975 335 F HN -0.137 nan 8.300 nan 0.000 0.476 336 Y N 0.290 120.730 120.300 0.233 0.000 2.293 336 Y HA -0.213 4.337 4.550 0.000 0.000 0.291 336 Y C 2.689 178.618 175.900 0.048 0.000 1.137 336 Y CA 1.660 59.857 58.100 0.161 0.000 1.202 336 Y CB -1.166 37.474 38.460 0.301 0.000 0.990 336 Y HN 0.266 nan 8.280 nan 0.000 0.537 337 Q N 0.802 120.641 119.800 0.064 0.000 2.084 337 Q HA -0.196 4.144 4.340 0.001 0.000 0.202 337 Q C 1.899 177.777 176.000 -0.203 0.000 0.978 337 Q CA 1.812 57.416 55.803 -0.332 0.000 0.844 337 Q CB -0.013 28.349 28.738 -0.627 0.000 0.898 337 Q HN 0.386 nan 8.270 nan 0.000 0.426 338 K N -0.226 120.061 120.400 -0.188 0.000 2.057 338 K HA -0.153 4.167 4.320 0.001 0.000 0.207 338 K C 2.310 178.796 176.600 -0.191 0.000 1.049 338 K CA 1.319 57.494 56.287 -0.186 0.000 0.931 338 K CB -0.021 32.355 32.500 -0.206 0.000 0.714 338 K HN 0.284 nan 8.250 nan 0.000 0.440 339 Q N 0.298 119.936 119.800 -0.271 0.000 2.050 339 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 339 Q C 2.292 178.265 176.000 -0.045 0.000 0.980 339 Q CA 1.653 57.331 55.803 -0.207 0.000 0.840 339 Q CB -0.270 28.307 28.738 -0.268 0.000 0.898 339 Q HN 0.345 nan 8.270 nan 0.000 0.424 340 A N 0.616 123.444 122.820 0.014 0.000 1.898 340 A HA -0.139 4.182 4.320 0.001 0.000 0.216 340 A C 2.346 179.967 177.584 0.062 0.000 1.181 340 A CA 1.894 53.977 52.037 0.076 0.000 0.620 340 A CB -0.786 18.303 19.000 0.148 0.000 0.819 340 A HN 0.377 nan 8.150 nan 0.000 0.442 341 T N 0.279 114.844 114.554 0.017 0.000 2.746 341 T HA -0.154 4.196 4.350 0.001 0.000 0.267 341 T C 1.841 176.561 174.700 0.032 0.000 1.039 341 T CA 1.559 63.678 62.100 0.032 0.000 1.142 341 T CB -0.400 68.455 68.868 -0.021 0.000 0.866 341 T HN 0.354 nan 8.240 nan 0.000 0.444 342 L N 1.600 122.821 121.223 -0.002 0.000 2.046 342 L HA 0.106 4.446 4.340 0.001 0.000 0.208 342 L C 2.585 179.472 176.870 0.027 0.000 1.077 342 L CA 1.922 56.762 54.840 -0.000 0.000 0.747 342 L CB -1.174 40.866 42.059 -0.032 0.000 0.896 342 L HN 0.209 nan 8.230 nan 0.000 0.432 343 A N -0.869 121.974 122.820 0.039 0.000 1.877 343 A HA -0.151 4.170 4.320 0.001 0.000 0.216 343 A C 2.271 179.900 177.584 0.075 0.000 1.186 343 A CA 2.116 54.188 52.037 0.059 0.000 0.620 343 A CB -1.217 17.827 19.000 0.074 0.000 0.822 343 A HN 0.318 nan 8.150 nan 0.000 0.443 344 V N 0.504 120.479 119.914 0.102 0.000 2.287 344 V HA -0.311 3.809 4.120 0.001 0.000 0.248 344 V C 2.592 178.754 176.094 0.113 0.000 1.053 344 V CA 2.628 65.012 62.300 0.141 0.000 1.027 344 V CB -0.745 31.228 31.823 0.251 0.000 0.646 344 V HN 0.721 nan 8.190 nan 0.000 0.447 345 K N 0.519 120.975 120.400 0.094 0.000 2.020 345 K HA -0.184 4.136 4.320 0.001 0.000 0.212 345 K C 1.928 178.560 176.600 0.053 0.000 1.050 345 K CA 1.944 58.272 56.287 0.069 0.000 0.929 345 K CB -0.648 31.880 32.500 0.047 0.000 0.714 345 K HN 0.410 nan 8.250 nan 0.000 0.443 346 L N 0.280 121.530 121.223 0.046 0.000 2.083 346 L HA -0.148 4.192 4.340 0.001 0.000 0.209 346 L C 2.439 179.333 176.870 0.039 0.000 1.083 346 L CA 1.035 55.898 54.840 0.038 0.000 0.752 346 L CB -0.389 41.691 42.059 0.036 0.000 0.899 346 L HN 0.202 nan 8.230 nan 0.000 0.433 347 L N -0.464 120.785 121.223 0.045 0.000 2.027 347 L HA -0.209 4.132 4.340 0.001 0.000 0.206 347 L C 2.645 179.531 176.870 0.027 0.000 1.074 347 L CA 1.345 56.207 54.840 0.037 0.000 0.745 347 L CB -0.433 41.643 42.059 0.029 0.000 0.898 347 L HN 0.188 nan 8.230 nan 0.000 0.433 348 K N -0.269 120.149 120.400 0.030 0.000 2.209 348 K HA -0.197 4.123 4.320 0.001 0.000 0.204 348 K C 2.059 178.681 176.600 0.037 0.000 1.048 348 K CA 1.178 57.482 56.287 0.029 0.000 0.940 348 K CB -0.084 32.445 32.500 0.047 0.000 0.729 348 K HN 0.462 nan 8.250 nan 0.000 0.451 349 Q N -0.306 119.516 119.800 0.036 0.000 2.245 349 Q HA -0.027 4.313 4.340 0.001 0.000 0.201 349 Q C 1.959 177.977 176.000 0.030 0.000 0.955 349 Q CA 1.039 56.862 55.803 0.033 0.000 0.870 349 Q CB 0.127 28.882 28.738 0.028 0.000 0.945 349 Q HN 0.296 nan 8.270 nan 0.000 0.461 350 A N -0.041 122.793 122.820 0.023 0.000 1.887 350 A HA 0.126 4.447 4.320 0.001 0.000 0.212 350 A C 1.163 178.738 177.584 -0.017 0.000 1.198 350 A CA 0.658 52.695 52.037 0.001 0.000 0.628 350 A CB 0.074 19.075 19.000 0.001 0.000 0.847 350 A HN 0.159 nan 8.150 nan 0.000 0.449 351 L N -4.335 116.898 121.223 0.017 0.000 2.670 351 L HA 0.680 5.021 4.340 0.001 0.000 0.251 351 L C 1.702 178.632 176.870 0.100 0.000 1.548 351 L CA -0.094 54.780 54.840 0.056 0.000 1.643 351 L CB 0.245 42.339 42.059 0.059 0.000 2.174 351 L HN 0.505 nan 8.230 nan 0.000 0.585 352 G N -0.838 108.010 108.800 0.079 0.000 2.397 352 G HA2 -0.247 3.714 3.960 0.001 0.000 0.211 352 G HA3 -0.247 3.714 3.960 0.001 0.000 0.211 352 G C 0.645 175.551 174.900 0.009 0.000 1.077 352 G CA 0.307 45.420 45.100 0.022 0.000 0.649 352 G HN 0.518 nan 8.290 nan 0.000 0.511 353 D N 0.177 120.612 120.400 0.058 0.000 2.289 353 D HA 0.206 4.846 4.640 0.001 0.000 0.207 353 D C 0.651 176.818 176.300 -0.222 0.000 0.966 353 D CA 0.527 54.488 54.000 -0.065 0.000 0.868 353 D CB 0.041 40.795 40.800 -0.076 0.000 0.943 353 D HN 0.471 nan 8.370 nan 0.000 0.514 354 Y N 0.286 120.480 120.300 -0.176 0.000 2.354 354 Y HA 0.287 4.837 4.550 0.001 0.000 0.322 354 Y C -1.550 174.135 175.900 -0.359 0.000 1.253 354 Y CA -2.438 55.467 58.100 -0.326 0.000 1.272 354 Y CB 0.392 38.668 38.460 -0.306 0.000 1.255 354 Y HN -0.196 nan 8.280 nan 0.000 0.500 355 P HA 0.086 nan 4.420 nan 0.000 0.225 355 P C -0.627 176.522 177.300 -0.251 0.000 1.768 355 P CA 0.140 63.039 63.100 -0.335 0.000 0.943 355 P CB -0.265 31.217 31.700 -0.362 0.000 1.936 359 H N 5.644 124.526 119.070 -0.312 0.000 2.848 359 H HA 0.114 4.670 4.556 0.001 0.000 0.341 359 H C -0.032 175.157 175.328 -0.230 0.000 1.060 359 H CA 0.098 55.698 56.048 -0.746 0.000 1.444 359 H CB 1.196 30.610 29.762 -0.579 0.000 1.446 359 H HN 0.478 nan 8.280 nan 0.000 0.583 360 K N 7.114 127.278 120.400 -0.394 0.000 2.404 360 K HA -0.014 4.306 4.320 0.001 0.000 0.271 360 K C -2.346 174.232 176.600 -0.036 0.000 1.130 360 K CA -0.724 55.436 56.287 -0.211 0.000 1.181 360 K CB 0.176 32.523 32.500 -0.255 0.000 0.840 360 K HN 0.378 nan 8.250 nan 0.000 0.483 361 P HA 0.090 nan 4.420 nan 0.000 0.266 361 P C -0.926 176.454 177.300 0.133 0.000 1.586 361 P CA 0.006 63.120 63.100 0.022 0.000 1.088 361 P CB 0.703 32.423 31.700 0.035 0.000 1.584 362 E N 1.516 121.750 120.200 0.056 0.000 2.474 362 E HA 0.306 4.657 4.350 0.001 0.000 0.195 362 E C 0.972 177.378 176.600 -0.324 0.000 1.039 362 E CA -0.136 56.271 56.400 0.011 0.000 0.881 362 E CB 0.489 30.206 29.700 0.030 0.000 0.970 362 E HN 0.575 nan 8.360 nan 0.000 0.486 363 G N 0.272 108.795 108.800 -0.461 0.000 2.324 363 G HA2 0.412 4.372 3.960 0.001 0.000 0.293 363 G HA3 0.412 4.372 3.960 0.001 0.000 0.293 363 G C -1.015 173.630 174.900 -0.425 0.000 1.297 363 G CA -0.334 44.379 45.100 -0.645 0.000 0.853 363 G HN 0.356 nan 8.290 nan 0.000 0.535 364 A N -1.514 121.043 122.820 -0.438 0.000 6.507 364 A HA 0.061 4.382 4.320 0.001 0.000 0.242 364 A C 1.066 178.231 177.584 -0.699 0.000 2.201 364 A CA 1.486 53.099 52.037 -0.706 0.000 0.699 364 A CB -1.478 17.010 19.000 -0.853 0.000 0.971 364 A HN 2.482 nan 8.150 nan 0.000 0.369 365 I N -3.213 116.696 120.570 -1.101 0.000 3.889 365 I HA 0.651 4.821 4.170 0.001 0.000 0.332 365 I C -0.282 175.298 176.117 -0.896 0.000 1.493 365 I CA -0.222 60.501 61.300 -0.962 0.000 1.158 365 I CB -0.381 37.029 38.000 -0.983 0.000 1.117 365 I HN 0.418 nan 8.210 nan 0.000 0.411 366 F N 0.873 120.723 119.950 -0.167 0.000 2.593 366 F HA 0.674 5.202 4.527 0.000 0.000 0.320 366 F C -0.391 175.405 175.800 -0.007 0.000 1.060 366 F CA -0.989 56.976 58.000 -0.059 0.000 0.940 366 F CB 1.702 40.645 39.000 -0.095 0.000 1.268 366 F HN -0.207 nan 8.300 nan 0.000 0.475 367 L N 1.464 122.848 121.223 0.268 0.000 2.334 367 L HA 0.365 4.706 4.340 0.001 0.000 0.276 367 L C -1.182 175.842 176.870 0.257 0.000 1.014 367 L CA -0.602 54.363 54.840 0.208 0.000 0.815 367 L CB 2.147 44.297 42.059 0.152 0.000 1.268 367 L HN 0.667 nan 8.230 nan 0.000 0.428 368 W N 5.258 126.553 121.300 -0.009 0.000 2.336 368 W HA 0.421 5.082 4.660 0.000 0.000 0.315 368 W C -1.992 174.551 176.519 0.039 0.000 1.016 368 W CA -0.793 56.534 57.345 -0.030 0.000 1.318 368 W CB 1.543 30.951 29.460 -0.087 0.000 1.247 368 W HN 0.225 nan 8.180 nan 0.000 0.414 369 L N 6.679 127.740 121.223 -0.270 0.000 2.289 369 L HA 0.329 4.669 4.340 0.001 0.000 0.285 369 L C -0.576 175.970 176.870 -0.539 0.000 1.049 369 L CA -0.248 54.370 54.840 -0.369 0.000 0.804 369 L CB 0.633 42.425 42.059 -0.446 0.000 1.195 369 L HN 0.378 nan 8.230 nan 0.000 0.428 370 W N 5.330 126.291 121.300 -0.566 0.000 2.424 370 W HA 0.496 5.156 4.660 0.000 0.000 0.318 370 W C -1.579 174.663 176.519 -0.461 0.000 1.016 370 W CA -1.844 55.206 57.345 -0.492 0.000 1.268 370 W CB 0.932 30.213 29.460 -0.299 0.000 1.297 370 W HN 0.233 nan 8.180 nan 0.000 0.428 371 F N 5.897 125.879 119.950 0.053 0.000 2.406 371 F HA 0.323 4.850 4.527 0.001 0.000 0.358 371 F C 1.004 176.736 175.800 -0.114 0.000 1.161 371 F CA -0.637 57.362 58.000 -0.001 0.000 1.185 371 F CB 0.327 39.383 39.000 0.093 0.000 1.421 371 F HN 0.009 nan 8.300 nan 0.000 0.576 372 K N 3.624 123.808 120.400 -0.360 0.000 2.484 372 K HA -0.034 4.286 4.320 0.001 0.000 0.280 372 K C 0.224 176.863 176.600 0.064 0.000 1.013 372 K CA 0.331 56.404 56.287 -0.358 0.000 1.029 372 K CB 0.180 32.338 32.500 -0.570 0.000 0.902 372 K HN 0.618 nan 8.250 nan 0.000 0.481 373 D N 1.230 121.688 120.400 0.097 0.000 2.772 373 D HA -0.215 4.426 4.640 0.001 0.000 0.233 373 D C -0.362 175.992 176.300 0.089 0.000 1.143 373 D CA 0.557 54.623 54.000 0.110 0.000 0.700 373 D CB -0.913 39.951 40.800 0.105 0.000 1.076 373 D HN 0.259 nan 8.370 nan 0.000 0.430 374 L N 0.887 122.116 121.223 0.010 0.000 2.410 374 L HA 0.191 4.531 4.340 0.001 0.000 0.273 374 L C -1.130 175.615 176.870 -0.208 0.000 1.152 374 L CA -0.699 53.975 54.840 -0.277 0.000 0.855 374 L CB 0.764 42.698 42.059 -0.208 0.000 1.129 374 L HN -0.267 nan 8.230 nan 0.000 0.463 375 P HA -0.015 nan 4.420 nan 0.000 0.228 375 P C -0.370 176.851 177.300 -0.132 0.000 1.151 375 P CA 1.047 64.051 63.100 -0.161 0.000 0.770 375 P CB -0.165 31.438 31.700 -0.161 0.000 0.786 376 I N -5.277 115.202 120.570 -0.152 0.000 3.108 376 I HA 0.574 4.745 4.170 0.001 0.000 0.312 376 I C 0.044 176.114 176.117 -0.078 0.000 1.095 376 I CA -1.487 59.748 61.300 -0.108 0.000 1.000 376 I CB 2.124 40.058 38.000 -0.109 0.000 1.229 376 I HN -0.316 nan 8.210 nan 0.000 0.454 377 S N 0.570 116.242 115.700 -0.047 0.000 2.614 377 S HA 0.162 4.632 4.470 0.001 0.000 0.265 377 S C 1.110 175.722 174.600 0.021 0.000 1.303 377 S CA 0.165 58.367 58.200 0.002 0.000 1.000 377 S CB 1.090 64.293 63.200 0.005 0.000 0.935 377 S HN 0.887 nan 8.310 nan 0.000 0.551 378 T N -0.694 113.895 114.554 0.060 0.000 3.055 378 T HA -0.045 4.305 4.350 0.001 0.000 0.265 378 T C 1.541 176.299 174.700 0.098 0.000 1.111 378 T CA 0.657 62.799 62.100 0.071 0.000 1.118 378 T CB -0.462 68.453 68.868 0.078 0.000 0.909 378 T HN 0.453 nan 8.240 nan 0.000 0.501 379 L N 1.658 122.927 121.223 0.078 0.000 2.141 379 L HA 0.060 4.400 4.340 0.001 0.000 0.209 379 L C 2.029 179.006 176.870 0.178 0.000 1.094 379 L CA 1.691 56.597 54.840 0.109 0.000 0.763 379 L CB -0.867 41.227 42.059 0.058 0.000 0.908 379 L HN 0.180 nan 8.230 nan 0.000 0.437 380 D N -0.895 119.563 120.400 0.096 0.000 2.103 380 D HA -0.161 4.480 4.640 0.001 0.000 0.199 380 D C 2.167 178.493 176.300 0.042 0.000 0.978 380 D CA 1.050 55.085 54.000 0.058 0.000 0.829 380 D CB 0.155 40.957 40.800 0.003 0.000 0.981 380 D HN 0.318 nan 8.370 nan 0.000 0.464 381 L N 0.719 121.955 121.223 0.022 0.000 2.042 381 L HA -0.209 4.131 4.340 0.001 0.000 0.210 381 L C 2.352 179.250 176.870 0.047 0.000 1.076 381 L CA 1.659 56.489 54.840 -0.018 0.000 0.749 381 L CB -1.280 40.740 42.059 -0.066 0.000 0.893 381 L HN 0.122 nan 8.230 nan 0.000 0.432 382 Y N 0.325 120.635 120.300 0.016 0.000 2.114 382 Y HA -0.274 4.276 4.550 0.001 0.000 0.282 382 Y C 2.369 178.292 175.900 0.040 0.000 1.165 382 Y CA 2.254 60.384 58.100 0.050 0.000 1.148 382 Y CB -0.143 38.370 38.460 0.089 0.000 0.972 382 Y HN 0.304 nan 8.280 nan 0.000 0.504 383 E N 0.500 120.692 120.200 -0.012 0.000 2.047 383 E HA -0.174 4.176 4.350 0.001 0.000 0.191 383 E C 2.312 178.829 176.600 -0.137 0.000 0.987 383 E CA 1.413 57.745 56.400 -0.114 0.000 0.799 383 E CB -0.385 29.342 29.700 0.044 0.000 0.752 383 E HN 0.550 nan 8.360 nan 0.000 0.449 384 R N 0.434 120.885 120.500 -0.081 0.000 2.091 384 R HA -0.071 4.270 4.340 0.001 0.000 0.238 384 R C 2.621 178.863 176.300 -0.097 0.000 1.136 384 R CA 1.001 57.053 56.100 -0.080 0.000 0.959 384 R CB -0.366 29.891 30.300 -0.072 0.000 0.856 384 R HN 0.139 nan 8.270 nan 0.000 0.437 385 L N 0.436 121.592 121.223 -0.112 0.000 2.072 385 L HA -0.138 4.202 4.340 0.001 0.000 0.205 385 L C 2.578 179.367 176.870 -0.134 0.000 1.079 385 L CA 1.246 56.026 54.840 -0.100 0.000 0.752 385 L CB -0.383 41.638 42.059 -0.062 0.000 0.906 385 L HN 0.144 nan 8.230 nan 0.000 0.436 386 K N 0.579 120.832 120.400 -0.245 0.000 2.103 386 K HA -0.204 4.116 4.320 0.001 0.000 0.207 386 K C 2.101 178.620 176.600 -0.135 0.000 1.048 386 K CA 1.378 57.520 56.287 -0.242 0.000 0.930 386 K CB -0.105 32.141 32.500 -0.423 0.000 0.716 386 K HN 0.273 nan 8.250 nan 0.000 0.444 387 A N 1.164 123.912 122.820 -0.119 0.000 2.024 387 A HA -0.153 4.167 4.320 0.001 0.000 0.220 387 A C 1.437 178.990 177.584 -0.053 0.000 1.164 387 A CA 1.549 53.543 52.037 -0.072 0.000 0.643 387 A CB -0.198 18.764 19.000 -0.062 0.000 0.806 387 A HN 0.336 nan 8.150 nan 0.000 0.451 388 K N -1.544 118.823 120.400 -0.056 0.000 2.397 388 K HA 0.319 4.639 4.320 0.001 0.000 0.202 388 K C 0.864 177.446 176.600 -0.029 0.000 1.022 388 K CA 0.387 56.651 56.287 -0.039 0.000 1.141 388 K CB 0.201 32.677 32.500 -0.039 0.000 0.857 388 K HN 0.585 nan 8.250 nan 0.000 0.514 389 G N 1.417 110.197 108.800 -0.033 0.000 2.159 389 G HA2 -0.228 3.733 3.960 0.001 0.000 0.256 389 G HA3 -0.228 3.733 3.960 0.001 0.000 0.256 389 G C 0.047 174.942 174.900 -0.007 0.000 0.977 389 G CA 0.210 45.300 45.100 -0.017 0.000 0.652 389 G HN 0.277 nan 8.290 nan 0.000 0.531 390 T N 0.935 115.480 114.554 -0.016 0.000 2.779 390 T HA 0.642 4.993 4.350 0.001 0.000 0.280 390 T C -0.469 174.233 174.700 0.003 0.000 0.987 390 T CA -0.440 61.664 62.100 0.008 0.000 0.966 390 T CB 1.999 70.876 68.868 0.015 0.000 0.933 390 T HN 0.188 nan 8.240 nan 0.000 0.442 391 L N 5.030 126.282 121.223 0.049 0.000 2.287 391 L HA 0.680 5.020 4.340 0.001 0.000 0.287 391 L C -0.315 176.654 176.870 0.165 0.000 1.022 391 L CA -0.539 54.356 54.840 0.091 0.000 0.814 391 L CB 0.824 42.951 42.059 0.114 0.000 1.217 391 L HN 0.649 nan 8.230 nan 0.000 0.420 392 I N 1.352 122.062 120.570 0.234 0.000 3.239 392 I HA 0.791 4.961 4.170 0.001 0.000 0.314 392 I C -0.837 175.506 176.117 0.376 0.000 1.126 392 I CA -1.017 60.446 61.300 0.271 0.000 0.973 392 I CB 2.033 40.165 38.000 0.220 0.000 1.252 392 I HN 0.066 nan 8.210 nan 0.000 0.463 393 V N 2.753 122.855 119.914 0.313 0.000 2.417 393 V HA 0.580 4.700 4.120 0.001 0.000 0.291 393 V C -2.289 173.980 176.094 0.291 0.000 1.024 393 V CA -1.418 61.071 62.300 0.315 0.000 0.861 393 V CB 1.305 33.364 31.823 0.394 0.000 0.985 393 V HN 0.750 nan 8.190 nan 0.000 0.436 394 P HA 0.190 nan 4.420 nan 0.000 0.278 394 P C 0.753 178.179 177.300 0.210 0.000 1.238 394 P CA -0.319 62.855 63.100 0.124 0.000 0.794 394 P CB 1.193 32.891 31.700 -0.003 0.000 0.955 395 S N 1.294 117.066 115.700 0.120 0.000 2.447 395 S HA -0.196 4.274 4.470 0.001 0.000 0.233 395 S C 1.437 176.280 174.600 0.406 0.000 1.006 395 S CA 1.037 59.452 58.200 0.358 0.000 0.957 395 S CB -1.076 62.202 63.200 0.129 0.000 0.773 395 S HN 0.674 nan 8.310 nan 0.000 0.507 396 E N 0.193 120.344 120.200 -0.082 0.000 2.401 396 E HA -0.167 4.183 4.350 0.001 0.000 0.199 396 E C 0.609 177.075 176.600 -0.223 0.000 1.023 396 E CA 0.789 57.023 56.400 -0.276 0.000 0.859 396 E CB -0.521 28.830 29.700 -0.581 0.000 0.780 396 E HN 0.749 nan 8.360 nan 0.000 0.523 397 Y N -0.844 119.489 120.300 0.056 0.000 2.468 397 Y HA 0.255 4.805 4.550 0.001 0.000 0.268 397 Y C 0.312 175.957 175.900 -0.426 0.000 1.177 397 Y CA -0.524 57.450 58.100 -0.210 0.000 1.265 397 Y CB -0.003 38.231 38.460 -0.377 0.000 1.103 397 Y HN 0.018 nan 8.280 nan 0.000 0.522 398 F N -1.468 118.474 119.950 -0.013 0.000 2.668 398 F HA 0.284 4.812 4.527 0.001 0.000 0.297 398 F C -0.286 175.115 175.800 -0.665 0.000 1.124 398 F CA -0.243 57.542 58.000 -0.357 0.000 1.353 398 F CB -0.238 38.475 39.000 -0.478 0.000 0.992 398 F HN -0.127 nan 8.300 nan 0.000 0.524 399 F N 1.676 121.619 119.950 -0.011 0.000 2.679 399 F HA 0.323 4.850 4.527 0.000 0.000 0.354 399 F C -2.335 173.406 175.800 -0.099 0.000 1.423 399 F CA -2.530 55.440 58.000 -0.051 0.000 1.141 399 F CB -0.100 38.894 39.000 -0.010 0.000 1.168 399 F HN -0.182 nan 8.300 nan 0.000 0.530 400 P HA 0.214 nan 4.420 nan 0.000 0.271 400 P C 0.917 178.160 177.300 -0.096 0.000 1.218 400 P CA 0.715 63.721 63.100 -0.157 0.000 0.780 400 P CB 1.490 32.909 31.700 -0.469 0.000 0.901 401 G N 0.426 109.244 108.800 0.030 0.000 2.176 401 G HA2 -0.174 3.786 3.960 0.001 0.000 0.253 401 G HA3 -0.174 3.786 3.960 0.001 0.000 0.253 401 G C -0.275 174.646 174.900 0.035 0.000 0.979 401 G CA 0.093 45.250 45.100 0.094 0.000 0.641 401 G HN 0.763 nan 8.290 nan 0.000 0.530 402 V N 0.472 120.403 119.914 0.029 0.000 2.733 402 V HA 0.620 4.741 4.120 0.001 0.000 0.306 402 V C -1.210 174.885 176.094 0.001 0.000 1.084 402 V CA -0.484 61.814 62.300 -0.003 0.000 0.905 402 V CB 1.996 33.802 31.823 -0.028 0.000 1.010 402 V HN 0.285 nan 8.190 nan 0.000 0.424 403 D N 4.213 124.601 120.400 -0.019 0.000 2.358 403 D HA 0.204 4.844 4.640 0.001 0.000 0.258 403 D C 0.734 177.023 176.300 -0.018 0.000 1.223 403 D CA 0.575 54.571 54.000 -0.007 0.000 0.886 403 D CB 1.688 42.484 40.800 -0.007 0.000 1.120 403 D HN 0.597 nan 8.370 nan 0.000 0.482 404 V N 1.482 121.394 119.914 -0.004 0.000 3.427 404 V HA 0.091 4.211 4.120 0.001 0.000 0.305 404 V C 1.672 177.839 176.094 0.122 0.000 1.412 404 V CA 0.547 62.841 62.300 -0.009 0.000 1.086 404 V CB -0.437 31.261 31.823 -0.209 0.000 0.964 404 V HN 0.490 nan 8.190 nan 0.000 0.439 405 S N -0.081 115.689 115.700 0.117 0.000 2.419 405 S HA -0.204 4.266 4.470 0.001 0.000 0.235 405 S C 1.421 176.073 174.600 0.087 0.000 1.019 405 S CA 1.801 60.076 58.200 0.126 0.000 0.982 405 S CB -0.386 62.847 63.200 0.055 0.000 0.789 405 S HN 0.594 nan 8.310 nan 0.000 0.490 406 D N -0.584 119.868 120.400 0.087 0.000 2.395 406 D HA 0.192 4.832 4.640 0.001 0.000 0.213 406 D C -1.098 175.285 176.300 0.139 0.000 1.110 406 D CA -0.350 53.695 54.000 0.075 0.000 0.835 406 D CB 0.172 40.999 40.800 0.045 0.000 0.965 406 D HN 0.472 nan 8.370 nan 0.000 0.505 407 Y N 2.073 122.366 120.300 -0.011 0.000 2.464 407 Y HA 0.250 4.801 4.550 0.000 0.000 0.326 407 Y C 1.063 176.973 175.900 0.016 0.000 0.969 407 Y CA -0.646 57.425 58.100 -0.048 0.000 1.270 407 Y CB 0.841 39.203 38.460 -0.163 0.000 1.103 407 Y HN -0.239 nan 8.280 nan 0.000 0.491 408 Q N 2.326 122.059 119.800 -0.111 0.000 2.170 408 Q HA -0.221 4.120 4.340 0.001 0.000 0.203 408 Q C 1.568 177.425 176.000 -0.238 0.000 0.976 408 Q CA 1.708 57.463 55.803 -0.080 0.000 0.858 408 Q CB -0.327 28.400 28.738 -0.017 0.000 0.907 408 Q HN 0.987 nan 8.270 nan 0.000 0.433 409 H N 0.825 119.471 119.070 -0.705 0.000 2.390 409 H HA -0.085 4.471 4.556 0.001 0.000 0.298 409 H C 1.722 176.705 175.328 -0.576 0.000 1.106 409 H CA 1.873 57.492 56.048 -0.715 0.000 1.297 409 H CB 0.023 29.214 29.762 -0.951 0.000 1.375 409 H HN 0.261 nan 8.280 nan 0.000 0.509 410 A N -0.376 121.971 122.820 -0.789 0.000 2.125 410 A HA -0.158 4.163 4.320 0.001 0.000 0.219 410 A C 1.289 178.553 177.584 -0.534 0.000 1.156 410 A CA 1.539 53.153 52.037 -0.704 0.000 0.671 410 A CB -0.379 17.957 19.000 -1.107 0.000 0.794 410 A HN 0.672 nan 8.150 nan 0.000 0.459 411 H N -1.294 117.640 119.070 -0.227 0.000 2.594 411 H HA 0.203 4.759 4.556 0.001 0.000 0.279 411 H C 0.393 175.669 175.328 -0.087 0.000 1.042 411 H CA 0.271 56.239 56.048 -0.133 0.000 1.177 411 H CB 0.478 30.170 29.762 -0.117 0.000 1.524 411 H HN 0.679 nan 8.280 nan 0.000 0.537 412 E N 0.303 120.475 120.200 -0.046 0.000 2.538 412 E HA 0.166 4.516 4.350 0.001 0.000 0.207 412 E C -0.192 176.443 176.600 0.058 0.000 1.002 412 E CA -0.085 56.361 56.400 0.077 0.000 0.952 412 E CB 0.778 30.599 29.700 0.202 0.000 1.031 412 E HN 0.154 nan 8.360 nan 0.000 0.476 413 C N 0.840 120.025 119.300 -0.191 0.000 2.848 413 C HA 0.714 5.174 4.460 0.001 0.000 0.317 413 C C -0.204 174.500 174.990 -0.476 0.000 1.260 413 C CA -1.040 57.678 59.018 -0.501 0.000 1.656 413 C CB 1.128 28.217 27.740 -1.085 0.000 2.174 413 C HN 0.334 nan 8.230 nan 0.000 0.479 414 I N -0.654 119.552 120.570 -0.606 0.000 2.969 414 I HA 0.736 4.906 4.170 0.001 0.000 0.307 414 I C -0.716 175.207 176.117 -0.324 0.000 1.149 414 I CA -0.696 60.428 61.300 -0.295 0.000 1.008 414 I CB 1.761 39.795 38.000 0.057 0.000 1.232 414 I HN 0.723 nan 8.210 nan 0.000 0.435 418 I N 2.856 123.486 120.570 0.101 0.000 3.875 418 I HA 0.592 4.762 4.170 0.001 0.000 0.329 418 I C 1.632 177.874 176.117 0.209 0.000 1.295 418 I CA 0.676 62.054 61.300 0.129 0.000 1.129 418 I CB -0.164 37.906 38.000 0.117 0.000 1.008 418 I HN 0.563 nan 8.210 nan 0.000 0.413 419 A N 1.033 123.993 122.820 0.233 0.000 2.167 419 A HA 0.610 4.930 4.320 0.001 0.000 0.214 419 A C 1.701 179.453 177.584 0.279 0.000 1.151 419 A CA 0.456 52.726 52.037 0.388 0.000 0.735 419 A CB -0.746 18.459 19.000 0.342 0.000 0.802 419 A HN 0.521 nan 8.150 nan 0.000 0.467 420 A N 1.266 124.203 122.820 0.195 0.000 2.425 420 A HA 0.418 4.739 4.320 0.001 0.000 0.242 420 A C 0.191 177.863 177.584 0.148 0.000 1.077 420 A CA 0.041 52.172 52.037 0.156 0.000 0.781 420 A CB -0.107 18.971 19.000 0.130 0.000 1.020 420 A HN 0.604 nan 8.150 nan 0.000 0.494 421 D N 0.348 120.823 120.400 0.126 0.000 2.362 421 D HA 0.008 4.649 4.640 0.001 0.000 0.238 421 D C 0.872 177.218 176.300 0.075 0.000 1.212 421 D CA 0.327 54.394 54.000 0.112 0.000 0.902 421 D CB 0.367 41.223 40.800 0.093 0.000 1.180 421 D HN 0.691 nan 8.370 nan 0.000 0.445 422 E N -0.485 119.748 120.200 0.055 0.000 2.070 422 E HA -0.370 3.981 4.350 0.001 0.000 0.197 422 E C 1.740 178.360 176.600 0.033 0.000 1.004 422 E CA 1.433 57.850 56.400 0.029 0.000 0.805 422 E CB 0.018 29.726 29.700 0.013 0.000 0.744 422 E HN 0.536 nan 8.360 nan 0.000 0.451 423 Q N -0.190 119.632 119.800 0.036 0.000 2.167 423 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 423 Q C 1.953 177.976 176.000 0.039 0.000 0.970 423 Q CA 2.077 57.899 55.803 0.033 0.000 0.855 423 Q CB -0.314 28.442 28.738 0.030 0.000 0.911 423 Q HN 0.248 nan 8.270 nan 0.000 0.438 424 T N 0.430 115.013 114.554 0.049 0.000 2.708 424 T HA -0.096 4.254 4.350 0.001 0.000 0.266 424 T C 1.650 176.385 174.700 0.058 0.000 1.037 424 T CA 1.280 63.414 62.100 0.056 0.000 1.146 424 T CB -0.235 68.675 68.868 0.070 0.000 0.865 424 T HN 0.225 nan 8.240 nan 0.000 0.435 425 L N 0.233 121.492 121.223 0.059 0.000 2.046 425 L HA -0.053 4.287 4.340 0.001 0.000 0.208 425 L C 2.437 179.335 176.870 0.047 0.000 1.077 425 L CA 1.189 56.064 54.840 0.059 0.000 0.747 425 L CB -0.563 41.528 42.059 0.053 0.000 0.896 425 L HN 0.273 nan 8.230 nan 0.000 0.432 426 I N -0.249 120.343 120.570 0.037 0.000 2.179 426 I HA -0.293 3.877 4.170 0.001 0.000 0.242 426 I C 2.084 178.218 176.117 0.029 0.000 1.088 426 I CA 1.306 62.624 61.300 0.029 0.000 1.357 426 I CB -0.372 37.641 38.000 0.023 0.000 1.051 426 I HN 0.278 nan 8.210 nan 0.000 0.409 427 D N 0.789 121.207 120.400 0.030 0.000 2.123 427 D HA -0.098 4.542 4.640 0.001 0.000 0.200 427 D C 2.185 178.502 176.300 0.028 0.000 0.976 427 D CA 1.495 55.510 54.000 0.026 0.000 0.831 427 D CB -0.626 40.189 40.800 0.025 0.000 0.974 427 D HN 0.368 nan 8.370 nan 0.000 0.469 428 G N 1.062 109.886 108.800 0.039 0.000 2.421 428 G HA2 -0.207 3.753 3.960 0.001 0.000 0.216 428 G HA3 -0.207 3.753 3.960 0.001 0.000 0.216 428 G C 1.775 176.703 174.900 0.046 0.000 1.171 428 G CA 0.326 45.453 45.100 0.046 0.000 0.775 428 G HN 0.259 nan 8.290 nan 0.000 0.543 429 I N 0.445 121.044 120.570 0.049 0.000 2.361 429 I HA -0.123 4.048 4.170 0.001 0.000 0.251 429 I C 2.678 178.814 176.117 0.031 0.000 1.133 429 I CA 1.185 62.515 61.300 0.050 0.000 1.413 429 I CB -0.157 37.874 38.000 0.052 0.000 1.073 429 I HN 0.173 nan 8.210 nan 0.000 0.424 430 K N 1.039 121.451 120.400 0.021 0.000 2.026 430 K HA -0.169 4.151 4.320 0.001 0.000 0.208 430 K C 2.085 178.682 176.600 -0.004 0.000 1.048 430 K CA 1.539 57.830 56.287 0.007 0.000 0.929 430 K CB 0.037 32.541 32.500 0.007 0.000 0.713 430 K HN 0.101 nan 8.250 nan 0.000 0.439 431 V N 1.636 121.550 119.914 -0.000 0.000 2.270 431 V HA -0.260 3.861 4.120 0.001 0.000 0.245 431 V C 2.303 178.384 176.094 -0.021 0.000 1.043 431 V CA 1.823 64.116 62.300 -0.012 0.000 1.014 431 V CB -0.379 31.439 31.823 -0.007 0.000 0.645 431 V HN 0.326 nan 8.190 nan 0.000 0.447 432 I N 0.913 121.485 120.570 0.002 0.000 2.145 432 I HA -0.268 3.903 4.170 0.001 0.000 0.244 432 I C 2.587 178.690 176.117 -0.024 0.000 1.075 432 I CA 1.963 63.269 61.300 0.010 0.000 1.332 432 I CB -0.980 37.072 38.000 0.086 0.000 1.033 432 I HN 0.432 nan 8.210 nan 0.000 0.410 433 G N 0.108 108.896 108.800 -0.020 0.000 2.421 433 G HA2 -0.222 3.738 3.960 0.001 0.000 0.216 433 G HA3 -0.222 3.738 3.960 0.001 0.000 0.216 433 G C 1.510 176.338 174.900 -0.120 0.000 1.171 433 G CA 0.672 45.733 45.100 -0.066 0.000 0.775 433 G HN 0.424 nan 8.290 nan 0.000 0.543 434 E N -0.078 120.071 120.200 -0.086 0.000 2.031 434 E HA -0.108 4.242 4.350 0.001 0.000 0.193 434 E C 2.788 179.325 176.600 -0.104 0.000 0.994 434 E CA 1.173 57.521 56.400 -0.087 0.000 0.800 434 E CB -0.252 29.415 29.700 -0.055 0.000 0.752 434 E HN 0.271 nan 8.360 nan 0.000 0.447 435 V N 1.109 120.962 119.914 -0.103 0.000 2.255 435 V HA -0.253 3.867 4.120 0.001 0.000 0.247 435 V C 2.384 178.375 176.094 -0.172 0.000 1.051 435 V CA 1.553 63.780 62.300 -0.122 0.000 1.018 435 V CB -0.448 31.305 31.823 -0.117 0.000 0.641 435 V HN 0.129 nan 8.190 nan 0.000 0.445 436 V N -0.431 119.355 119.914 -0.213 0.000 2.307 436 V HA -0.213 3.907 4.120 0.001 0.000 0.245 436 V C 2.577 178.581 176.094 -0.150 0.000 1.045 436 V CA 1.927 64.066 62.300 -0.269 0.000 1.024 436 V CB -0.777 30.849 31.823 -0.329 0.000 0.651 436 V HN 0.440 nan 8.190 nan 0.000 0.449 437 R N -0.225 120.119 120.500 -0.259 0.000 2.083 437 R HA -0.188 4.153 4.340 0.001 0.000 0.237 437 R C 2.458 178.715 176.300 -0.071 0.000 1.137 437 R CA 1.603 57.445 56.100 -0.430 0.000 0.951 437 R CB -0.447 29.501 30.300 -0.586 0.000 0.851 437 R HN 0.478 nan 8.270 nan 0.000 0.434 438 E N 0.894 121.046 120.200 -0.080 0.000 2.118 438 E HA -0.194 4.156 4.350 0.001 0.000 0.195 438 E C 1.885 178.467 176.600 -0.030 0.000 0.992 438 E CA 1.246 57.626 56.400 -0.033 0.000 0.804 438 E CB 0.096 29.764 29.700 -0.054 0.000 0.741 438 E HN 0.097 nan 8.360 nan 0.000 0.458 439 L N -0.074 121.095 121.223 -0.091 0.000 2.056 439 L HA -0.157 4.183 4.340 0.001 0.000 0.207 439 L C 2.330 179.128 176.870 -0.120 0.000 1.078 439 L CA 1.436 56.184 54.840 -0.154 0.000 0.749 439 L CB -1.314 40.574 42.059 -0.284 0.000 0.901 439 L HN 0.197 nan 8.230 nan 0.000 0.433 440 Y N -0.047 120.257 120.300 0.007 0.000 2.314 440 Y HA -0.160 4.391 4.550 0.001 0.000 0.293 440 Y C 2.316 178.278 175.900 0.104 0.000 1.129 440 Y CA 1.019 59.175 58.100 0.093 0.000 1.201 440 Y CB -0.395 38.224 38.460 0.265 0.000 0.999 440 Y HN 0.236 nan 8.280 nan 0.000 0.541 441 D N -0.266 120.301 120.400 0.277 0.000 2.310 441 D HA -0.076 4.564 4.640 0.001 0.000 0.212 441 D C -0.306 176.046 176.300 0.086 0.000 0.965 441 D CA 0.843 54.948 54.000 0.175 0.000 0.879 441 D CB -0.221 40.676 40.800 0.162 0.000 0.921 441 D HN 0.283 nan 8.370 nan 0.000 0.510 442 N N 0.728 119.462 118.700 0.057 0.000 2.479 442 N HA 0.329 5.070 4.740 0.001 0.000 0.261 442 N C 0.354 175.868 175.510 0.007 0.000 0.979 442 N CA -0.101 52.961 53.050 0.020 0.000 0.930 442 N CB 1.423 39.911 38.487 0.000 0.000 1.172 442 N HN 0.078 nan 8.380 nan 0.000 0.499 443 K N 0.000 120.405 120.400 0.009 0.000 2.780 443 K HA 0.000 4.320 4.320 0.001 0.000 0.191 443 K CA 0.000 56.288 56.287 0.001 0.000 0.838 443 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 443 K HN 0.000 nan 8.250 nan 0.000 0.543