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 1yqw_1_A DATA FIRST_RESID 3 DATA SEQUENCE AKHRPSVVWL HNAECTGCTE AAIRTIKPYI DALILDTISL DYQETIMAAA DATA SEQUENCE GEAAEAALHQ ALEGKDGYYL VVEGGLPTID GGQWGMVAGH PMIETTKKAA DATA SEQUENCE AKAKGIICIG TCSAYGGVQK AKPNPSQAKG VSEALGVKTI NIPGCPPNPI DATA SEQUENCE NFVGAVVHVL TKGIPDLDEN GRPKLFYGEL VHDNCPRLPH FEASEFAPSF DATA SEQUENCE DSEEAKKGFC LYELGCKGPV TYNNCPKVLF NQVNWPVQAG HPCLGCSEPD DATA SEQUENCE FWDTMTPFYE QG 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.617 177.584 0.054 0.000 1.274 3 A CA 0.000 52.060 52.037 0.039 0.000 0.836 3 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 4 K N 2.640 123.070 120.400 0.050 0.000 2.412 4 K HA 0.104 4.401 4.320 -0.038 0.000 0.281 4 K C 0.194 176.848 176.600 0.090 0.000 1.027 4 K CA -0.247 56.081 56.287 0.068 0.000 0.989 4 K CB 0.251 32.780 32.500 0.048 0.000 0.935 4 K HN 0.770 nan 8.250 nan 0.000 0.475 5 H N 4.994 124.083 119.070 0.032 0.000 2.848 5 H HA 0.075 4.608 4.556 -0.038 0.000 0.341 5 H C -0.748 174.608 175.328 0.047 0.000 1.060 5 H CA 0.376 56.449 56.048 0.041 0.000 1.444 5 H CB 0.548 30.336 29.762 0.044 0.000 1.446 5 H HN 0.577 nan 8.280 nan 0.000 0.583 6 R N 5.656 125.865 120.500 -0.486 0.000 2.346 6 R HA 0.264 4.581 4.340 -0.038 0.000 0.311 6 R C -2.423 173.631 176.300 -0.410 0.000 0.983 6 R CA -1.906 54.014 56.100 -0.300 0.000 0.880 6 R CB 1.043 31.253 30.300 -0.150 0.000 1.100 6 R HN 0.551 nan 8.270 nan 0.000 0.453 7 P HA -0.098 nan 4.420 nan 0.000 0.262 7 P C -0.412 176.970 177.300 0.137 0.000 1.182 7 P CA 0.335 63.521 63.100 0.142 0.000 0.761 7 P CB 0.701 32.499 31.700 0.163 0.000 0.795 8 S N 2.993 118.837 115.700 0.239 0.000 2.528 8 S HA 0.272 4.719 4.470 -0.038 0.000 0.277 8 S C -0.323 174.477 174.600 0.333 0.000 1.297 8 S CA -0.420 57.926 58.200 0.243 0.000 1.052 8 S CB -0.167 63.196 63.200 0.272 0.000 0.917 8 S HN 0.147 nan 8.310 nan 0.000 0.492 9 V N 6.142 126.222 119.914 0.276 0.000 2.487 9 V HA 0.469 4.566 4.120 -0.038 0.000 0.298 9 V C -0.414 175.860 176.094 0.300 0.000 1.028 9 V CA -0.734 61.755 62.300 0.314 0.000 0.860 9 V CB 1.845 33.831 31.823 0.271 0.000 0.991 9 V HN 0.744 nan 8.190 nan 0.000 0.427 10 V N 4.424 124.521 119.914 0.305 0.000 2.398 10 V HA 0.457 4.554 4.120 -0.038 0.000 0.286 10 V C -0.843 175.458 176.094 0.344 0.000 1.026 10 V CA -0.548 61.908 62.300 0.261 0.000 0.868 10 V CB 1.869 33.711 31.823 0.031 0.000 0.982 10 V HN 0.880 nan 8.190 nan 0.000 0.443 11 W N 7.188 128.615 121.300 0.213 0.000 2.411 11 W HA 0.637 5.271 4.660 -0.043 0.000 0.317 11 W C -1.577 175.045 176.519 0.172 0.000 1.030 11 W CA -1.223 56.205 57.345 0.140 0.000 1.239 11 W CB 1.416 30.931 29.460 0.092 0.000 1.304 11 W HN 0.395 nan 8.180 nan 0.000 0.437 12 L N 5.759 127.206 121.223 0.374 0.000 2.325 12 L HA 0.323 4.640 4.340 -0.038 0.000 0.278 12 L C -0.553 176.447 176.870 0.217 0.000 1.023 12 L CA -1.027 54.017 54.840 0.341 0.000 0.811 12 L CB 1.581 43.754 42.059 0.191 0.000 1.249 12 L HN 0.285 nan 8.230 nan 0.000 0.431 13 H N 1.360 120.608 119.070 0.297 0.000 2.595 13 H HA 0.366 4.897 4.556 -0.041 0.000 0.313 13 H C -0.483 174.937 175.328 0.153 0.000 1.023 13 H CA -0.331 55.846 56.048 0.216 0.000 1.218 13 H CB 1.094 30.950 29.762 0.155 0.000 1.403 13 H HN 0.582 nan 8.280 nan 0.000 0.477 14 N N 1.319 120.144 118.700 0.208 0.000 2.104 14 N HA 0.431 5.148 4.740 -0.038 0.000 0.225 14 N C -0.173 175.419 175.510 0.137 0.000 1.309 14 N CA -0.600 52.542 53.050 0.153 0.000 0.944 14 N CB 0.406 38.957 38.487 0.107 0.000 1.225 14 N HN 0.481 nan 8.380 nan 0.000 0.350 15 A N 0.930 123.814 122.820 0.107 0.000 2.666 15 A HA 0.371 4.668 4.320 -0.038 0.000 0.312 15 A C -0.912 176.729 177.584 0.094 0.000 1.471 15 A CA 0.030 52.123 52.037 0.094 0.000 1.134 15 A CB -0.835 18.212 19.000 0.078 0.000 1.129 15 A HN 0.542 nan 8.150 nan 0.000 0.539 16 E N 0.089 120.354 120.200 0.109 0.000 2.446 16 E HA 0.482 4.809 4.350 -0.038 0.000 0.276 16 E C 0.109 176.772 176.600 0.105 0.000 0.969 16 E CA -0.229 56.244 56.400 0.122 0.000 0.800 16 E CB 0.394 30.198 29.700 0.173 0.000 1.341 16 E HN 0.548 nan 8.360 nan 0.000 0.460 17 C N -1.347 118.017 119.300 0.106 0.000 3.183 17 C HA 0.444 4.881 4.460 -0.038 0.000 0.285 17 C C 0.629 175.667 174.990 0.081 0.000 1.313 17 C CA 0.541 59.606 59.018 0.078 0.000 1.711 17 C CB -1.193 26.590 27.740 0.073 0.000 2.135 17 C HN 0.823 nan 8.230 nan 0.000 0.651 18 T N 0.012 114.640 114.554 0.124 0.000 6.412 18 T HA -0.181 4.146 4.350 -0.038 0.000 0.279 18 T C 1.203 175.961 174.700 0.097 0.000 2.177 18 T CA 1.381 63.558 62.100 0.129 0.000 3.599 18 T CB -2.083 66.815 68.868 0.050 0.000 1.259 18 T HN 0.924 nan 8.240 nan 0.000 1.146 19 G N -0.387 108.469 108.800 0.092 0.000 2.448 19 G HA2 -0.133 3.804 3.960 -0.038 0.000 0.219 19 G HA3 -0.133 3.804 3.960 -0.038 0.000 0.219 19 G C 1.669 176.619 174.900 0.084 0.000 1.127 19 G CA 1.308 46.455 45.100 0.078 0.000 0.766 19 G HN 0.702 nan 8.290 nan 0.000 0.552 20 C N 0.061 119.422 119.300 0.103 0.000 2.486 20 C HA 0.052 4.489 4.460 -0.038 0.000 0.279 20 C C 3.189 178.251 174.990 0.120 0.000 1.302 20 C CA 1.332 60.399 59.018 0.082 0.000 1.720 20 C CB -0.789 26.980 27.740 0.049 0.000 2.030 20 C HN 0.422 nan 8.230 nan 0.000 0.490 21 T N 0.798 115.458 114.554 0.176 0.000 2.684 21 T HA -0.165 4.162 4.350 -0.038 0.000 0.267 21 T C 1.777 176.488 174.700 0.018 0.000 1.036 21 T CA 1.421 63.561 62.100 0.066 0.000 1.148 21 T CB -0.281 68.586 68.868 -0.003 0.000 0.863 21 T HN 0.545 nan 8.240 nan 0.000 0.436 22 E N 1.058 121.278 120.200 0.034 0.000 2.058 22 E HA -0.115 4.212 4.350 -0.038 0.000 0.194 22 E C 2.585 179.216 176.600 0.051 0.000 0.997 22 E CA 1.267 57.684 56.400 0.028 0.000 0.801 22 E CB -0.524 29.193 29.700 0.029 0.000 0.746 22 E HN 0.505 nan 8.360 nan 0.000 0.450 23 A N 1.622 124.483 122.820 0.068 0.000 1.883 23 A HA -0.157 4.140 4.320 -0.038 0.000 0.217 23 A C 2.468 180.114 177.584 0.103 0.000 1.186 23 A CA 2.366 54.457 52.037 0.091 0.000 0.624 23 A CB -0.710 18.350 19.000 0.100 0.000 0.822 23 A HN 0.288 nan 8.150 nan 0.000 0.444 24 A N 0.639 123.525 122.820 0.110 0.000 1.908 24 A HA -0.143 4.154 4.320 -0.038 0.000 0.218 24 A C 2.039 179.721 177.584 0.165 0.000 1.181 24 A CA 1.631 53.789 52.037 0.202 0.000 0.627 24 A CB -0.886 18.308 19.000 0.322 0.000 0.818 24 A HN 1.114 nan 8.150 nan 0.000 0.445 25 I N -4.180 116.448 120.570 0.097 0.000 3.444 25 I HA 0.034 4.181 4.170 -0.038 0.000 0.287 25 I C 1.238 177.399 176.117 0.074 0.000 1.302 25 I CA 0.408 61.754 61.300 0.077 0.000 1.368 25 I CB -0.093 37.928 38.000 0.035 0.000 1.048 25 I HN -0.029 nan 8.210 nan 0.000 0.487 26 R N 1.223 121.764 120.500 0.068 0.000 2.310 26 R HA 0.164 4.481 4.340 -0.038 0.000 0.202 26 R C 0.878 177.168 176.300 -0.017 0.000 0.933 26 R CA 0.097 56.224 56.100 0.046 0.000 1.054 26 R CB -0.988 29.352 30.300 0.066 0.000 0.985 26 R HN 0.377 nan 8.270 nan 0.000 0.489 27 T N 1.084 115.627 114.554 -0.018 0.000 2.932 27 T HA 0.155 4.482 4.350 -0.038 0.000 0.312 27 T C 1.386 175.887 174.700 -0.333 0.000 1.071 27 T CA -0.005 62.035 62.100 -0.101 0.000 1.128 27 T CB 0.444 69.297 68.868 -0.025 0.000 0.984 27 T HN 0.399 nan 8.240 nan 0.000 0.549 28 I N 0.739 121.049 120.570 -0.434 0.000 4.338 28 I HA 0.543 4.690 4.170 -0.038 0.000 0.329 28 I C 0.432 176.267 176.117 -0.469 0.000 1.378 28 I CA -0.368 60.404 61.300 -0.880 0.000 1.170 28 I CB 0.329 37.907 38.000 -0.704 0.000 1.206 28 I HN 0.385 nan 8.210 nan 0.000 0.432 29 K N 3.896 124.155 120.400 -0.234 0.000 2.895 29 K HA 0.463 4.760 4.320 -0.038 0.000 0.191 29 K C -2.744 173.818 176.600 -0.062 0.000 1.117 29 K CA -1.312 54.913 56.287 -0.104 0.000 0.988 29 K CB 1.323 33.776 32.500 -0.079 0.000 1.181 29 K HN 0.108 nan 8.250 nan 0.000 0.598 30 P HA 0.222 nan 4.420 nan 0.000 0.284 30 P C -0.506 176.778 177.300 -0.026 0.000 1.287 30 P CA -0.490 62.614 63.100 0.006 0.000 0.824 30 P CB 0.744 32.475 31.700 0.052 0.000 1.180 31 Y N -0.416 119.896 120.300 0.020 0.000 2.511 31 Y HA -0.038 4.489 4.550 -0.039 0.000 0.347 31 Y C 2.116 178.035 175.900 0.032 0.000 1.257 31 Y CA 0.144 58.260 58.100 0.026 0.000 1.469 31 Y CB 0.036 38.508 38.460 0.019 0.000 1.353 31 Y HN 0.189 nan 8.280 nan 0.000 0.617 32 I N 1.625 122.315 120.570 0.200 0.000 2.361 32 I HA -0.273 3.874 4.170 -0.038 0.000 0.251 32 I C 1.957 178.139 176.117 0.109 0.000 1.133 32 I CA 1.608 62.987 61.300 0.132 0.000 1.413 32 I CB -0.601 37.466 38.000 0.110 0.000 1.073 32 I HN 0.824 nan 8.210 nan 0.000 0.424 33 D N 0.854 121.321 120.400 0.111 0.000 2.084 33 D HA -0.193 4.424 4.640 -0.038 0.000 0.194 33 D C 2.071 178.409 176.300 0.064 0.000 0.990 33 D CA 1.522 55.562 54.000 0.067 0.000 0.826 33 D CB -1.033 39.791 40.800 0.040 0.000 0.971 33 D HN 0.353 nan 8.370 nan 0.000 0.453 34 A N 0.578 123.448 122.820 0.084 0.000 1.940 34 A HA -0.123 4.174 4.320 -0.038 0.000 0.219 34 A C 2.310 179.928 177.584 0.057 0.000 1.176 34 A CA 1.694 53.772 52.037 0.068 0.000 0.631 34 A CB -0.952 18.101 19.000 0.089 0.000 0.814 34 A HN 0.292 nan 8.150 nan 0.000 0.446 35 L N 0.431 121.695 121.223 0.068 0.000 2.017 35 L HA -0.122 4.195 4.340 -0.038 0.000 0.208 35 L C 2.298 179.198 176.870 0.050 0.000 1.073 35 L CA 2.343 57.216 54.840 0.054 0.000 0.745 35 L CB -0.407 41.693 42.059 0.068 0.000 0.894 35 L HN 0.613 nan 8.230 nan 0.000 0.432 36 I N -4.046 116.559 120.570 0.058 0.000 3.251 36 I HA -0.074 4.073 4.170 -0.038 0.000 0.277 36 I C 1.683 177.819 176.117 0.033 0.000 1.268 36 I CA 0.841 62.172 61.300 0.052 0.000 1.449 36 I CB -0.221 37.813 38.000 0.056 0.000 1.083 36 I HN 0.192 nan 8.210 nan 0.000 0.464 37 L N 0.525 121.766 121.223 0.029 0.000 2.298 37 L HA 0.148 4.464 4.340 -0.038 0.000 0.209 37 L C 1.420 178.298 176.870 0.014 0.000 1.084 37 L CA 0.562 55.413 54.840 0.019 0.000 0.816 37 L CB -0.231 41.839 42.059 0.019 0.000 0.967 37 L HN 0.182 nan 8.230 nan 0.000 0.460 38 D N -1.988 118.422 120.400 0.016 0.000 2.469 38 D HA 0.041 4.658 4.640 -0.038 0.000 0.240 38 D C 1.751 178.053 176.300 0.004 0.000 1.087 38 D CA 0.692 54.699 54.000 0.011 0.000 0.876 38 D CB 0.763 41.573 40.800 0.016 0.000 1.160 38 D HN 0.037 nan 8.370 nan 0.000 0.497 39 T N 0.558 115.114 114.554 0.004 0.000 3.114 39 T HA 0.269 4.596 4.350 -0.038 0.000 0.240 39 T C 1.127 175.820 174.700 -0.013 0.000 0.983 39 T CA 0.023 62.120 62.100 -0.005 0.000 1.151 39 T CB 0.973 69.837 68.868 -0.006 0.000 0.974 39 T HN 0.126 nan 8.240 nan 0.000 0.442 40 I N -1.280 119.291 120.570 0.001 0.000 3.023 40 I HA 0.794 4.941 4.170 -0.038 0.000 0.312 40 I C -0.682 175.442 176.117 0.011 0.000 1.056 40 I CA -1.049 60.256 61.300 0.009 0.000 1.033 40 I CB 2.290 40.312 38.000 0.038 0.000 1.233 40 I HN -0.122 nan 8.210 nan 0.000 0.462 41 S N 3.296 119.006 115.700 0.017 0.000 2.532 41 S HA 0.434 4.881 4.470 -0.038 0.000 0.318 41 S C -0.707 173.947 174.600 0.090 0.000 1.083 41 S CA -0.599 57.616 58.200 0.026 0.000 1.131 41 S CB 0.369 63.557 63.200 -0.021 0.000 0.973 41 S HN 0.526 nan 8.310 nan 0.000 0.468 42 L N 5.343 126.626 121.223 0.101 0.000 2.363 42 L HA 0.466 4.783 4.340 -0.038 0.000 0.286 42 L C 0.225 177.173 176.870 0.129 0.000 1.106 42 L CA 0.570 55.498 54.840 0.146 0.000 0.859 42 L CB 0.429 42.571 42.059 0.138 0.000 1.223 42 L HN 0.558 nan 8.230 nan 0.000 0.446 43 D N 3.794 124.293 120.400 0.166 0.000 2.379 43 D HA 0.067 4.684 4.640 -0.038 0.000 0.208 43 D C -0.914 175.519 176.300 0.222 0.000 1.065 43 D CA 0.730 54.821 54.000 0.153 0.000 0.848 43 D CB 0.291 41.169 40.800 0.129 0.000 0.949 43 D HN 0.470 nan 8.370 nan 0.000 0.509 44 Y N 0.684 121.035 120.300 0.085 0.000 2.390 44 Y HA 0.332 4.858 4.550 -0.040 0.000 0.324 44 Y C -1.752 174.223 175.900 0.124 0.000 1.151 44 Y CA -0.607 57.541 58.100 0.079 0.000 1.053 44 Y CB 1.395 39.889 38.460 0.056 0.000 1.277 44 Y HN -0.360 nan 8.280 nan 0.000 0.432 45 Q N 5.410 124.994 119.800 -0.361 0.000 2.605 45 Q HA 0.166 4.483 4.340 -0.038 0.000 0.228 45 Q C -0.362 175.403 176.000 -0.391 0.000 0.805 45 Q CA -0.116 55.525 55.803 -0.271 0.000 0.894 45 Q CB 1.614 30.219 28.738 -0.222 0.000 1.469 45 Q HN 1.083 nan 8.270 nan 0.000 0.445 46 E N 0.253 120.216 120.200 -0.395 0.000 2.160 46 E HA -0.151 4.176 4.350 -0.038 0.000 0.195 46 E C 0.994 177.381 176.600 -0.356 0.000 0.991 46 E CA 2.079 58.235 56.400 -0.406 0.000 0.810 46 E CB 0.449 29.963 29.700 -0.309 0.000 0.742 46 E HN 0.584 nan 8.360 nan 0.000 0.466 47 T N 0.934 115.245 114.554 -0.404 0.000 2.788 47 T HA -0.114 4.213 4.350 -0.038 0.000 0.268 47 T C 1.929 176.497 174.700 -0.221 0.000 1.044 47 T CA 1.446 63.353 62.100 -0.321 0.000 1.139 47 T CB -0.112 68.572 68.868 -0.306 0.000 0.867 47 T HN 0.376 nan 8.240 nan 0.000 0.454 48 I N -1.789 118.652 120.570 -0.215 0.000 4.439 48 I HA 0.401 4.548 4.170 -0.038 0.000 0.331 48 I C 0.514 176.554 176.117 -0.128 0.000 1.345 48 I CA -0.689 60.520 61.300 -0.153 0.000 1.193 48 I CB -0.106 37.809 38.000 -0.141 0.000 1.221 48 I HN 0.087 nan 8.210 nan 0.000 0.429 49 M N 1.079 120.584 119.600 -0.158 0.000 2.248 49 M HA 0.542 4.999 4.480 -0.038 0.000 0.337 49 M C 1.163 177.412 176.300 -0.085 0.000 1.121 49 M CA 0.643 55.869 55.300 -0.123 0.000 1.155 49 M CB 1.257 33.754 32.600 -0.171 0.000 1.514 49 M HN 0.074 nan 8.290 nan 0.000 0.452 50 A N 3.318 126.108 122.820 -0.050 0.000 1.872 50 A HA 0.302 4.599 4.320 -0.038 0.000 0.214 50 A C 1.356 178.927 177.584 -0.022 0.000 1.187 50 A CA 1.125 53.143 52.037 -0.032 0.000 0.614 50 A CB -0.860 18.131 19.000 -0.016 0.000 0.826 50 A HN 1.035 nan 8.150 nan 0.000 0.442 51 A N -0.580 122.234 122.820 -0.009 0.000 2.445 51 A HA 0.561 4.858 4.320 -0.038 0.000 0.242 51 A C 0.385 177.972 177.584 0.004 0.000 1.075 51 A CA 0.378 52.422 52.037 0.011 0.000 0.777 51 A CB -0.131 18.895 19.000 0.042 0.000 1.013 51 A HN 1.484 nan 8.150 nan 0.000 0.493 52 A N 0.794 123.623 122.820 0.015 0.000 2.435 52 A HA 0.896 5.193 4.320 -0.038 0.000 0.296 52 A C 0.964 178.573 177.584 0.041 0.000 1.147 52 A CA 0.248 52.295 52.037 0.017 0.000 0.775 52 A CB 0.435 19.434 19.000 -0.001 0.000 1.340 52 A HN 2.828 nan 8.150 nan 0.000 0.427 53 G N 0.239 109.068 108.800 0.048 0.000 2.634 53 G HA2 -0.327 3.610 3.960 -0.038 0.000 0.309 53 G HA3 -0.327 3.610 3.960 -0.038 0.000 0.309 53 G C 0.706 175.651 174.900 0.075 0.000 1.265 53 G CA 0.985 46.117 45.100 0.053 0.000 0.998 53 G HN 0.922 nan 8.290 nan 0.000 0.551 54 E N 0.570 120.804 120.200 0.057 0.000 2.153 54 E HA 0.037 4.364 4.350 -0.038 0.000 0.194 54 E C 2.964 179.608 176.600 0.073 0.000 0.988 54 E CA 1.248 57.685 56.400 0.061 0.000 0.811 54 E CB -0.254 29.468 29.700 0.037 0.000 0.746 54 E HN 0.699 nan 8.360 nan 0.000 0.466 55 A N 1.510 124.369 122.820 0.065 0.000 1.930 55 A HA -0.064 4.233 4.320 -0.038 0.000 0.217 55 A C 2.374 180.020 177.584 0.103 0.000 1.175 55 A CA 1.526 53.603 52.037 0.068 0.000 0.627 55 A CB -0.462 18.567 19.000 0.048 0.000 0.815 55 A HN 0.288 nan 8.150 nan 0.000 0.443 56 A N -0.394 122.502 122.820 0.126 0.000 1.873 56 A HA -0.136 4.161 4.320 -0.038 0.000 0.215 56 A C 2.015 179.781 177.584 0.302 0.000 1.186 56 A CA 1.664 53.828 52.037 0.212 0.000 0.616 56 A CB -0.537 18.575 19.000 0.186 0.000 0.823 56 A HN 0.633 nan 8.150 nan 0.000 0.442 57 E N -0.078 120.260 120.200 0.229 0.000 2.085 57 E HA -0.163 4.164 4.350 -0.038 0.000 0.194 57 E C 2.117 178.863 176.600 0.244 0.000 0.994 57 E CA 1.103 57.636 56.400 0.222 0.000 0.801 57 E CB -0.246 29.572 29.700 0.196 0.000 0.743 57 E HN 0.540 nan 8.360 nan 0.000 0.453 58 A N 1.054 123.971 122.820 0.162 0.000 1.933 58 A HA -0.105 4.192 4.320 -0.038 0.000 0.218 58 A C 2.374 180.036 177.584 0.131 0.000 1.175 58 A CA 1.751 53.865 52.037 0.127 0.000 0.628 58 A CB -0.718 18.326 19.000 0.074 0.000 0.814 58 A HN 0.414 nan 8.150 nan 0.000 0.444 59 A N -0.486 122.418 122.820 0.140 0.000 1.933 59 A HA -0.021 4.276 4.320 -0.038 0.000 0.218 59 A C 2.119 179.753 177.584 0.084 0.000 1.175 59 A CA 1.698 53.817 52.037 0.136 0.000 0.628 59 A CB -0.584 18.529 19.000 0.189 0.000 0.814 59 A HN 0.711 nan 8.150 nan 0.000 0.444 60 L N -0.633 120.584 121.223 -0.010 0.000 2.017 60 L HA -0.166 4.151 4.340 -0.038 0.000 0.208 60 L C 2.217 178.882 176.870 -0.342 0.000 1.073 60 L CA 2.573 57.182 54.840 -0.385 0.000 0.745 60 L CB -0.907 40.626 42.059 -0.877 0.000 0.894 60 L HN 0.528 nan 8.230 nan 0.000 0.432 61 H N -1.045 117.935 119.070 -0.150 0.000 2.423 61 H HA -0.094 4.439 4.556 -0.039 0.000 0.297 61 H C 2.287 177.565 175.328 -0.083 0.000 1.075 61 H CA 1.642 57.620 56.048 -0.117 0.000 1.342 61 H CB -0.057 29.658 29.762 -0.078 0.000 1.395 61 H HN 0.492 nan 8.280 nan 0.000 0.530 62 Q N -0.083 119.747 119.800 0.049 0.000 2.050 62 Q HA -0.151 4.166 4.340 -0.038 0.000 0.202 62 Q C 2.565 178.561 176.000 -0.006 0.000 0.980 62 Q CA 1.312 57.135 55.803 0.032 0.000 0.840 62 Q CB -0.099 28.668 28.738 0.048 0.000 0.898 62 Q HN 0.544 nan 8.270 nan 0.000 0.424 63 A N 0.722 123.508 122.820 -0.056 0.000 1.877 63 A HA -0.162 4.135 4.320 -0.038 0.000 0.216 63 A C 2.021 179.460 177.584 -0.242 0.000 1.186 63 A CA 1.133 53.110 52.037 -0.101 0.000 0.620 63 A CB -0.757 18.172 19.000 -0.118 0.000 0.822 63 A HN 0.325 nan 8.150 nan 0.000 0.443 64 L N -0.822 120.171 121.223 -0.382 0.000 2.191 64 L HA -0.169 4.148 4.340 -0.038 0.000 0.212 64 L C 1.901 178.726 176.870 -0.075 0.000 1.103 64 L CA 1.394 55.953 54.840 -0.467 0.000 0.769 64 L CB -0.480 41.337 42.059 -0.403 0.000 0.908 64 L HN 0.484 nan 8.230 nan 0.000 0.438 65 E N -0.151 120.035 120.200 -0.024 0.000 2.463 65 E HA 0.105 4.432 4.350 -0.038 0.000 0.193 65 E C 1.041 177.680 176.600 0.066 0.000 1.041 65 E CA -0.264 56.162 56.400 0.044 0.000 0.879 65 E CB 0.311 30.035 29.700 0.040 0.000 0.997 65 E HN 0.354 nan 8.360 nan 0.000 0.478 66 G N 1.379 110.228 108.800 0.082 0.000 2.353 66 G HA2 -0.146 3.791 3.960 -0.038 0.000 0.239 66 G HA3 -0.146 3.791 3.960 -0.038 0.000 0.239 66 G C 0.702 175.660 174.900 0.096 0.000 1.295 66 G CA -0.160 45.002 45.100 0.102 0.000 0.884 66 G HN -0.024 nan 8.290 nan 0.000 0.537 67 K N 0.745 121.182 120.400 0.062 0.000 2.152 67 K HA -0.085 4.212 4.320 -0.038 0.000 0.206 67 K C 1.719 178.325 176.600 0.010 0.000 1.048 67 K CA 1.533 57.836 56.287 0.028 0.000 0.933 67 K CB 0.160 32.665 32.500 0.008 0.000 0.721 67 K HN 0.550 nan 8.250 nan 0.000 0.447 68 D N -0.416 119.994 120.400 0.016 0.000 2.340 68 D HA 0.102 4.719 4.640 -0.038 0.000 0.220 68 D C 0.717 177.036 176.300 0.031 0.000 1.039 68 D CA 0.881 54.864 54.000 -0.029 0.000 0.866 68 D CB 0.234 40.931 40.800 -0.171 0.000 0.913 68 D HN 0.318 nan 8.370 nan 0.000 0.523 69 G N 1.175 110.023 108.800 0.080 0.000 2.796 69 G HA2 -0.188 3.749 3.960 -0.038 0.000 0.226 69 G HA3 -0.188 3.749 3.960 -0.038 0.000 0.226 69 G C -0.711 174.269 174.900 0.133 0.000 1.381 69 G CA -0.176 44.953 45.100 0.048 0.000 0.867 69 G HN 0.324 nan 8.290 nan 0.000 0.552 70 Y N -3.675 116.569 120.300 -0.092 0.000 2.641 70 Y HA 0.724 5.251 4.550 -0.039 0.000 0.333 70 Y C -0.983 174.801 175.900 -0.192 0.000 1.174 70 Y CA -2.134 55.950 58.100 -0.026 0.000 1.057 70 Y CB 0.501 38.984 38.460 0.039 0.000 1.322 70 Y HN 0.800 nan 8.280 nan 0.000 0.457 71 Y N 1.962 122.349 120.300 0.144 0.000 2.387 71 Y HA 0.625 5.152 4.550 -0.039 0.000 0.330 71 Y C -0.588 175.442 175.900 0.216 0.000 1.133 71 Y CA -0.979 57.165 58.100 0.073 0.000 1.152 71 Y CB 1.873 40.361 38.460 0.047 0.000 1.215 71 Y HN 0.688 nan 8.280 nan 0.000 0.466 72 L N 2.975 124.360 121.223 0.270 0.000 2.313 72 L HA 0.700 5.017 4.340 -0.038 0.000 0.283 72 L C -1.300 175.624 176.870 0.090 0.000 1.013 72 L CA -0.634 54.336 54.840 0.216 0.000 0.816 72 L CB 1.225 43.395 42.059 0.184 0.000 1.236 72 L HN 0.417 nan 8.230 nan 0.000 0.419 73 V N 5.798 125.711 119.914 -0.002 0.000 2.459 73 V HA 0.568 4.665 4.120 -0.038 0.000 0.295 73 V C -0.512 175.383 176.094 -0.331 0.000 1.029 73 V CA -0.635 61.513 62.300 -0.255 0.000 0.874 73 V CB 1.859 33.317 31.823 -0.609 0.000 0.985 73 V HN 0.532 nan 8.190 nan 0.000 0.438 74 V N 4.302 124.042 119.914 -0.290 0.000 2.444 74 V HA 0.470 4.567 4.120 -0.038 0.000 0.294 74 V C -0.198 175.756 176.094 -0.235 0.000 1.022 74 V CA -0.635 61.548 62.300 -0.196 0.000 0.850 74 V CB 1.705 33.481 31.823 -0.078 0.000 0.992 74 V HN 0.961 nan 8.190 nan 0.000 0.426 75 E N 3.511 123.605 120.200 -0.176 0.000 2.158 75 E HA 0.651 4.978 4.350 -0.038 0.000 0.271 75 E C 0.008 176.622 176.600 0.022 0.000 0.911 75 E CA 0.188 56.543 56.400 -0.075 0.000 0.767 75 E CB 1.590 31.304 29.700 0.024 0.000 1.120 75 E HN 1.163 nan 8.360 nan 0.000 0.405 76 G N 2.168 110.990 108.800 0.037 0.000 2.650 76 G HA2 0.087 4.024 3.960 -0.038 0.000 0.686 76 G HA3 0.087 4.024 3.960 -0.038 0.000 0.686 76 G C 0.045 174.976 174.900 0.052 0.000 1.205 76 G CA -0.647 44.495 45.100 0.071 0.000 0.781 76 G HN 0.768 nan 8.290 nan 0.000 0.648 77 G N -0.947 107.890 108.800 0.061 0.000 2.588 77 G HA2 0.657 4.594 3.960 -0.038 0.000 0.281 77 G HA3 0.657 4.594 3.960 -0.038 0.000 0.281 77 G C -0.009 174.922 174.900 0.051 0.000 1.236 77 G CA -0.861 44.270 45.100 0.051 0.000 0.969 77 G HN 1.036 nan 8.290 nan 0.000 0.504 78 L N 1.643 122.890 121.223 0.040 0.000 2.298 78 L HA 0.344 4.661 4.340 -0.038 0.000 0.284 78 L C -2.120 174.765 176.870 0.025 0.000 1.013 78 L CA -1.871 52.992 54.840 0.038 0.000 0.824 78 L CB 2.619 44.695 42.059 0.028 0.000 1.221 78 L HN 0.319 nan 8.230 nan 0.000 0.418 79 P HA 0.162 nan 4.420 nan 0.000 0.287 79 P C 0.304 177.580 177.300 -0.039 0.000 1.294 79 P CA -0.375 62.729 63.100 0.007 0.000 0.776 79 P CB 1.298 33.042 31.700 0.073 0.000 0.889 80 T N 0.445 114.941 114.554 -0.097 0.000 3.023 80 T HA 0.174 4.501 4.350 -0.038 0.000 0.253 80 T C 0.953 175.541 174.700 -0.187 0.000 1.038 80 T CA -0.174 61.863 62.100 -0.104 0.000 0.962 80 T CB -0.218 68.608 68.868 -0.071 0.000 1.018 80 T HN 0.253 nan 8.240 nan 0.000 0.521 81 I N 2.385 122.750 120.570 -0.341 0.000 2.892 81 I HA 0.069 4.216 4.170 -0.038 0.000 0.287 81 I C -0.344 175.510 176.117 -0.438 0.000 1.205 81 I CA 0.632 61.642 61.300 -0.483 0.000 1.409 81 I CB 0.204 37.684 38.000 -0.866 0.000 1.367 81 I HN 0.226 nan 8.210 nan 0.000 0.597 82 D N 5.353 125.584 120.400 -0.281 0.000 2.689 82 D HA -0.176 4.441 4.640 -0.038 0.000 0.237 82 D C 0.708 176.983 176.300 -0.042 0.000 1.148 82 D CA 1.447 55.379 54.000 -0.113 0.000 0.656 82 D CB -1.390 39.398 40.800 -0.019 0.000 1.050 82 D HN 1.100 nan 8.370 nan 0.000 0.426 83 G N -1.156 107.614 108.800 -0.049 0.000 2.203 83 G HA2 -0.008 3.929 3.960 -0.038 0.000 0.263 83 G HA3 -0.008 3.929 3.960 -0.038 0.000 0.263 83 G C 1.255 176.158 174.900 0.005 0.000 1.012 83 G CA 0.995 46.089 45.100 -0.010 0.000 0.749 83 G HN 1.686 nan 8.290 nan 0.000 0.512 84 G N -1.434 107.351 108.800 -0.024 0.000 2.148 84 G HA2 -0.323 3.614 3.960 -0.038 0.000 0.254 84 G HA3 -0.323 3.614 3.960 -0.038 0.000 0.254 84 G C 0.864 175.814 174.900 0.083 0.000 0.981 84 G CA 1.236 46.342 45.100 0.011 0.000 0.670 84 G HN 0.973 nan 8.290 nan 0.000 0.528 85 Q N -1.433 118.442 119.800 0.125 0.000 2.472 85 Q HA 0.047 4.364 4.340 -0.038 0.000 0.208 85 Q C 1.669 177.871 176.000 0.337 0.000 0.958 85 Q CA 0.803 56.729 55.803 0.205 0.000 0.932 85 Q CB -0.029 28.828 28.738 0.199 0.000 1.007 85 Q HN 0.746 nan 8.270 nan 0.000 0.508 86 W N 0.272 121.582 121.300 0.017 0.000 3.180 86 W HA 0.253 4.883 4.660 -0.051 0.000 0.254 86 W C 0.662 177.192 176.519 0.018 0.000 1.318 86 W CA -0.030 57.323 57.345 0.013 0.000 1.608 86 W CB 0.222 29.687 29.460 0.008 0.000 1.124 86 W HN -0.114 nan 8.180 nan 0.000 0.694 87 G N 0.687 109.627 108.800 0.234 0.000 2.760 87 G HA2 0.621 4.558 3.960 -0.038 0.000 0.285 87 G HA3 0.621 4.558 3.960 -0.038 0.000 0.285 87 G C -0.944 174.032 174.900 0.128 0.000 1.496 87 G CA -0.584 44.608 45.100 0.154 0.000 1.026 87 G HN -0.223 nan 8.290 nan 0.000 0.536 88 M N 1.759 121.424 119.600 0.108 0.000 2.484 88 M HA 0.542 4.999 4.480 -0.038 0.000 0.289 88 M C -1.215 175.142 176.300 0.095 0.000 1.206 88 M CA -0.974 54.386 55.300 0.100 0.000 0.892 88 M CB 2.766 35.411 32.600 0.075 0.000 1.712 88 M HN 0.199 nan 8.290 nan 0.000 0.462 89 V N 1.180 121.162 119.914 0.115 0.000 2.623 89 V HA 0.628 4.725 4.120 -0.038 0.000 0.304 89 V C 0.413 176.580 176.094 0.123 0.000 1.054 89 V CA -0.202 62.172 62.300 0.122 0.000 0.882 89 V CB 1.637 33.559 31.823 0.166 0.000 1.002 89 V HN 1.136 nan 8.190 nan 0.000 0.424 90 A N 3.435 126.298 122.820 0.072 0.000 2.860 90 A HA 0.054 4.351 4.320 -0.038 0.000 0.267 90 A C 1.733 179.197 177.584 -0.201 0.000 1.421 90 A CA 1.470 53.523 52.037 0.026 0.000 0.831 90 A CB -1.586 17.516 19.000 0.170 0.000 1.041 90 A HN 2.818 nan 8.150 nan 0.000 0.623 91 G N -2.492 106.205 108.800 -0.171 0.000 2.143 91 G HA2 -0.225 3.712 3.960 -0.038 0.000 0.249 91 G HA3 -0.225 3.712 3.960 -0.038 0.000 0.249 91 G C -0.142 174.551 174.900 -0.345 0.000 0.981 91 G CA 0.725 45.671 45.100 -0.258 0.000 0.665 91 G HN 1.713 nan 8.290 nan 0.000 0.528 92 H N 0.056 119.159 119.070 0.056 0.000 2.495 92 H HA 0.413 4.945 4.556 -0.039 0.000 0.348 92 H C -2.549 172.815 175.328 0.061 0.000 1.113 92 H CA -2.152 53.929 56.048 0.055 0.000 1.195 92 H CB 1.788 31.585 29.762 0.059 0.000 1.521 92 H HN 0.028 nan 8.280 nan 0.000 0.509 93 P HA 0.018 nan 4.420 nan 0.000 0.265 93 P C 0.943 178.315 177.300 0.120 0.000 1.193 93 P CA 0.218 63.393 63.100 0.126 0.000 0.765 93 P CB 0.725 32.484 31.700 0.097 0.000 0.823 94 M N 2.985 122.650 119.600 0.109 0.000 2.149 94 M HA -0.173 4.284 4.480 -0.038 0.000 0.261 94 M C 1.950 178.293 176.300 0.072 0.000 1.064 94 M CA 1.844 57.203 55.300 0.099 0.000 1.102 94 M CB -0.566 32.096 32.600 0.102 0.000 1.369 94 M HN 0.403 nan 8.290 nan 0.000 0.408 95 I N 0.194 120.799 120.570 0.059 0.000 2.286 95 I HA -0.308 3.839 4.170 -0.038 0.000 0.248 95 I C 2.416 178.553 176.117 0.032 0.000 1.115 95 I CA 1.634 62.957 61.300 0.038 0.000 1.392 95 I CB -0.142 37.873 38.000 0.026 0.000 1.065 95 I HN 0.379 nan 8.210 nan 0.000 0.418 96 E N -0.059 120.165 120.200 0.041 0.000 2.051 96 E HA -0.231 4.096 4.350 -0.038 0.000 0.192 96 E C 1.974 178.576 176.600 0.004 0.000 0.991 96 E CA 2.042 58.457 56.400 0.026 0.000 0.799 96 E CB -0.103 29.623 29.700 0.044 0.000 0.748 96 E HN 0.467 nan 8.360 nan 0.000 0.449 97 T N 0.147 114.708 114.554 0.011 0.000 2.777 97 T HA -0.106 4.221 4.350 -0.038 0.000 0.266 97 T C 1.877 176.562 174.700 -0.024 0.000 1.040 97 T CA 1.672 63.756 62.100 -0.027 0.000 1.141 97 T CB -0.411 68.456 68.868 -0.002 0.000 0.868 97 T HN 0.229 nan 8.240 nan 0.000 0.444 98 T N 1.587 116.147 114.554 0.010 0.000 2.777 98 T HA -0.062 4.265 4.350 -0.038 0.000 0.266 98 T C 1.962 176.668 174.700 0.010 0.000 1.040 98 T CA 1.198 63.307 62.100 0.015 0.000 1.141 98 T CB -0.153 68.732 68.868 0.028 0.000 0.868 98 T HN 0.402 nan 8.240 nan 0.000 0.444 99 K N 1.225 121.629 120.400 0.008 0.000 2.063 99 K HA -0.144 4.153 4.320 -0.038 0.000 0.208 99 K C 2.353 178.955 176.600 0.004 0.000 1.048 99 K CA 1.461 57.751 56.287 0.006 0.000 0.928 99 K CB -0.088 32.415 32.500 0.005 0.000 0.713 99 K HN 0.194 nan 8.250 nan 0.000 0.442 100 K N 0.002 120.397 120.400 -0.009 0.000 2.002 100 K HA -0.135 4.162 4.320 -0.038 0.000 0.209 100 K C 2.003 178.604 176.600 0.001 0.000 1.048 100 K CA 1.362 57.640 56.287 -0.016 0.000 0.930 100 K CB -0.250 32.221 32.500 -0.048 0.000 0.714 100 K HN 0.236 nan 8.250 nan 0.000 0.438 101 A N 0.884 123.695 122.820 -0.015 0.000 1.933 101 A HA -0.098 4.199 4.320 -0.038 0.000 0.218 101 A C 2.266 179.945 177.584 0.157 0.000 1.175 101 A CA 1.888 53.947 52.037 0.035 0.000 0.628 101 A CB -0.707 18.280 19.000 -0.022 0.000 0.814 101 A HN 0.506 nan 8.150 nan 0.000 0.444 102 A N -0.381 122.486 122.820 0.077 0.000 2.014 102 A HA 0.296 4.593 4.320 -0.038 0.000 0.218 102 A C 2.418 180.015 177.584 0.021 0.000 1.163 102 A CA 1.568 53.636 52.037 0.052 0.000 0.652 102 A CB -0.816 18.198 19.000 0.023 0.000 0.808 102 A HN 0.984 nan 8.150 nan 0.000 0.449 103 A N -0.041 122.796 122.820 0.028 0.000 1.908 103 A HA -0.174 4.123 4.320 -0.038 0.000 0.218 103 A C 2.000 179.572 177.584 -0.020 0.000 1.181 103 A CA 1.873 53.913 52.037 0.005 0.000 0.627 103 A CB -0.291 18.716 19.000 0.012 0.000 0.818 103 A HN 0.467 nan 8.150 nan 0.000 0.445 104 K N -0.780 119.619 120.400 -0.003 0.000 2.373 104 K HA 0.392 4.689 4.320 -0.038 0.000 0.202 104 K C 0.325 176.706 176.600 -0.366 0.000 1.025 104 K CA 0.207 56.439 56.287 -0.092 0.000 1.115 104 K CB 0.379 32.888 32.500 0.015 0.000 0.858 104 K HN 0.434 nan 8.250 nan 0.000 0.525 105 A N 1.581 124.179 122.820 -0.371 0.000 2.511 105 A HA 0.004 4.301 4.320 -0.038 0.000 0.242 105 A C 0.805 178.087 177.584 -0.504 0.000 1.069 105 A CA 0.182 51.843 52.037 -0.626 0.000 0.763 105 A CB 0.340 19.210 19.000 -0.217 0.000 1.001 105 A HN 0.217 nan 8.150 nan 0.000 0.498 106 K N 1.229 121.213 120.400 -0.694 0.000 2.147 106 K HA 0.034 4.331 4.320 -0.038 0.000 0.205 106 K C 0.936 177.335 176.600 -0.336 0.000 1.049 106 K CA 1.276 57.198 56.287 -0.608 0.000 0.936 106 K CB 0.024 31.851 32.500 -1.121 0.000 0.722 106 K HN 0.878 nan 8.250 nan 0.000 0.446 107 G N -0.020 108.648 108.800 -0.220 0.000 2.673 107 G HA2 0.536 4.473 3.960 -0.038 0.000 0.292 107 G HA3 0.536 4.473 3.960 -0.038 0.000 0.292 107 G C -1.662 173.275 174.900 0.061 0.000 1.450 107 G CA -0.845 44.276 45.100 0.035 0.000 0.837 107 G HN -0.006 nan 8.290 nan 0.000 0.505 108 I N 0.958 121.556 120.570 0.046 0.000 2.418 108 I HA 0.426 4.573 4.170 -0.038 0.000 0.287 108 I C -0.607 175.523 176.117 0.021 0.000 1.008 108 I CA -0.620 60.699 61.300 0.032 0.000 1.104 108 I CB 2.033 40.035 38.000 0.004 0.000 1.264 108 I HN 0.192 nan 8.210 nan 0.000 0.438 109 I N 5.392 125.971 120.570 0.015 0.000 2.362 109 I HA 0.297 4.444 4.170 -0.038 0.000 0.289 109 I C -0.489 175.600 176.117 -0.048 0.000 0.994 109 I CA -0.450 60.851 61.300 0.002 0.000 1.158 109 I CB 1.602 39.619 38.000 0.029 0.000 1.315 109 I HN 0.556 nan 8.210 nan 0.000 0.451 110 C N 7.265 126.524 119.300 -0.069 0.000 2.256 110 C HA 0.378 4.815 4.460 -0.038 0.000 0.333 110 C C 0.550 175.466 174.990 -0.123 0.000 1.183 110 C CA -0.629 58.316 59.018 -0.122 0.000 1.692 110 C CB -0.588 27.061 27.740 -0.151 0.000 2.274 110 C HN 0.587 nan 8.230 nan 0.000 0.509 111 I N 4.633 125.087 120.570 -0.195 0.000 2.337 111 I HA 0.564 4.711 4.170 -0.038 0.000 0.291 111 I C 0.609 176.641 176.117 -0.143 0.000 1.046 111 I CA 1.414 62.576 61.300 -0.231 0.000 1.324 111 I CB 0.081 37.696 38.000 -0.641 0.000 1.409 111 I HN 0.933 nan 8.210 nan 0.000 0.494 112 G N 3.961 112.722 108.800 -0.065 0.000 2.663 112 G HA2 -0.210 3.727 3.960 -0.038 0.000 0.686 112 G HA3 -0.210 3.727 3.960 -0.038 0.000 0.686 112 G C 0.183 175.088 174.900 0.008 0.000 1.246 112 G CA -0.245 44.861 45.100 0.010 0.000 0.795 112 G HN 0.619 nan 8.290 nan 0.000 0.627 113 T N 0.273 114.903 114.554 0.126 0.000 2.803 113 T HA -0.201 4.126 4.350 -0.038 0.000 0.269 113 T C 2.604 177.420 174.700 0.193 0.000 1.052 113 T CA 2.372 64.605 62.100 0.222 0.000 1.136 113 T CB -0.354 68.785 68.868 0.450 0.000 0.864 113 T HN 0.732 nan 8.240 nan 0.000 0.467 114 C N 1.809 121.219 119.300 0.184 0.000 2.436 114 C HA -0.105 4.332 4.460 -0.038 0.000 0.277 114 C C 3.258 178.283 174.990 0.059 0.000 1.241 114 C CA 1.292 60.398 59.018 0.146 0.000 1.721 114 C CB -1.300 26.519 27.740 0.132 0.000 2.043 114 C HN 0.755 nan 8.230 nan 0.000 0.472 115 S N 1.865 117.564 115.700 -0.002 0.000 2.368 115 S HA -0.068 4.379 4.470 -0.038 0.000 0.224 115 S C 2.024 176.554 174.600 -0.118 0.000 1.029 115 S CA 1.355 59.526 58.200 -0.049 0.000 0.988 115 S CB -0.731 62.423 63.200 -0.077 0.000 0.838 115 S HN 0.630 nan 8.310 nan 0.000 0.462 116 A N 0.878 123.548 122.820 -0.250 0.000 1.865 116 A HA 0.003 4.300 4.320 -0.038 0.000 0.217 116 A C 1.785 179.080 177.584 -0.482 0.000 1.191 116 A CA 1.637 53.328 52.037 -0.577 0.000 0.623 116 A CB -0.754 17.567 19.000 -1.132 0.000 0.826 116 A HN 0.686 nan 8.150 nan 0.000 0.444 117 Y N -3.182 117.157 120.300 0.065 0.000 2.499 117 Y HA 0.435 4.960 4.550 -0.042 0.000 0.253 117 Y C 1.746 177.697 175.900 0.085 0.000 1.105 117 Y CA -0.156 57.989 58.100 0.075 0.000 1.240 117 Y CB 0.483 39.003 38.460 0.100 0.000 1.289 117 Y HN 0.495 nan 8.280 nan 0.000 0.534 118 G N -0.590 108.324 108.800 0.190 0.000 2.491 118 G HA2 0.063 4.000 3.960 -0.038 0.000 0.203 118 G HA3 0.063 4.000 3.960 -0.038 0.000 0.203 118 G C 0.964 175.958 174.900 0.158 0.000 1.052 118 G CA 0.102 45.288 45.100 0.144 0.000 0.675 118 G HN 1.052 nan 8.290 nan 0.000 0.504 119 G N -1.124 107.832 108.800 0.260 0.000 2.601 119 G HA2 0.015 3.952 3.960 -0.038 0.000 0.252 119 G HA3 0.015 3.952 3.960 -0.038 0.000 0.252 119 G C 1.301 176.268 174.900 0.112 0.000 1.294 119 G CA 1.847 47.150 45.100 0.338 0.000 0.912 119 G HN 1.750 nan 8.290 nan 0.000 0.574 120 V N 1.567 121.412 119.914 -0.114 0.000 2.392 120 V HA -0.178 3.919 4.120 -0.038 0.000 0.249 120 V C 2.984 178.793 176.094 -0.476 0.000 1.059 120 V CA 3.302 65.077 62.300 -0.875 0.000 1.051 120 V CB -0.517 30.737 31.823 -0.948 0.000 0.658 120 V HN 0.890 nan 8.190 nan 0.000 0.455 121 Q N 0.277 119.954 119.800 -0.205 0.000 2.369 121 Q HA -0.243 4.074 4.340 -0.038 0.000 0.206 121 Q C 2.058 178.014 176.000 -0.073 0.000 0.963 121 Q CA 1.838 57.573 55.803 -0.114 0.000 0.894 121 Q CB -0.558 28.162 28.738 -0.031 0.000 0.965 121 Q HN 0.702 nan 8.270 nan 0.000 0.475 122 K N 1.003 121.372 120.400 -0.052 0.000 2.365 122 K HA 0.157 4.454 4.320 -0.038 0.000 0.197 122 K C 0.406 176.993 176.600 -0.021 0.000 1.042 122 K CA 0.462 56.743 56.287 -0.011 0.000 0.987 122 K CB 0.079 32.604 32.500 0.042 0.000 0.779 122 K HN 0.209 nan 8.250 nan 0.000 0.484 123 A N 2.245 125.020 122.820 -0.075 0.000 2.555 123 A HA 0.003 4.300 4.320 -0.038 0.000 0.233 123 A C -0.545 177.014 177.584 -0.041 0.000 1.060 123 A CA 0.138 52.143 52.037 -0.054 0.000 0.759 123 A CB 0.049 18.964 19.000 -0.142 0.000 0.995 123 A HN 0.350 nan 8.150 nan 0.000 0.506 124 K N 2.190 122.581 120.400 -0.016 0.000 2.524 124 K HA 0.089 4.386 4.320 -0.038 0.000 0.279 124 K C -1.557 175.031 176.600 -0.020 0.000 0.993 124 K CA -0.255 56.023 56.287 -0.014 0.000 1.030 124 K CB 0.353 32.848 32.500 -0.008 0.000 0.891 124 K HN 0.584 nan 8.250 nan 0.000 0.488 125 P HA 0.016 nan 4.420 nan 0.000 0.254 125 P C -0.836 176.459 177.300 -0.009 0.000 1.494 125 P CA -0.102 62.994 63.100 -0.007 0.000 0.961 125 P CB 0.065 31.765 31.700 0.000 0.000 1.493 126 N N 1.742 120.433 118.700 -0.015 0.000 2.667 126 N HA -0.124 4.593 4.740 -0.038 0.000 0.263 126 N C -1.314 174.188 175.510 -0.014 0.000 1.038 126 N CA 0.455 53.494 53.050 -0.018 0.000 0.749 126 N CB -0.679 37.794 38.487 -0.023 0.000 0.892 126 N HN 0.204 nan 8.380 nan 0.000 0.546 127 P HA -0.110 nan 4.420 nan 0.000 0.220 127 P C 1.078 178.374 177.300 -0.008 0.000 1.148 127 P CA 1.522 64.668 63.100 0.075 0.000 0.803 127 P CB -0.167 31.644 31.700 0.185 0.000 0.782 128 S N -1.756 113.946 115.700 0.004 0.000 2.593 128 S HA 0.025 4.472 4.470 -0.038 0.000 0.217 128 S C 0.834 175.285 174.600 -0.247 0.000 0.966 128 S CA -0.238 57.864 58.200 -0.163 0.000 0.914 128 S CB -0.930 62.347 63.200 0.128 0.000 0.776 128 S HN 0.128 nan 8.310 nan 0.000 0.523 129 Q N 0.459 120.159 119.800 -0.166 0.000 2.452 129 Q HA -0.172 4.145 4.340 -0.038 0.000 0.318 129 Q C 0.105 176.056 176.000 -0.082 0.000 1.386 129 Q CA 0.357 56.084 55.803 -0.128 0.000 0.872 129 Q CB -2.246 26.389 28.738 -0.171 0.000 1.151 129 Q HN 0.816 nan 8.270 nan 0.000 0.417 130 A N 1.124 123.918 122.820 -0.043 0.000 2.388 130 A HA 0.525 4.822 4.320 -0.038 0.000 0.257 130 A C 0.220 177.806 177.584 0.005 0.000 1.095 130 A CA 0.166 52.198 52.037 -0.010 0.000 0.791 130 A CB 0.643 19.649 19.000 0.010 0.000 1.029 130 A HN 0.299 nan 8.150 nan 0.000 0.489 131 K N 1.058 121.468 120.400 0.016 0.000 2.443 131 K HA 0.575 4.872 4.320 -0.038 0.000 0.251 131 K C 0.341 176.967 176.600 0.042 0.000 0.972 131 K CA -0.552 55.753 56.287 0.030 0.000 0.833 131 K CB 2.005 34.515 32.500 0.017 0.000 1.317 131 K HN 0.802 nan 8.250 nan 0.000 0.441 132 G N 0.016 108.851 108.800 0.059 0.000 2.636 132 G HA2 0.141 4.078 3.960 -0.038 0.000 0.246 132 G HA3 0.141 4.078 3.960 -0.038 0.000 0.246 132 G C 1.001 175.914 174.900 0.022 0.000 1.216 132 G CA -0.609 44.519 45.100 0.047 0.000 0.854 132 G HN 0.307 nan 8.290 nan 0.000 0.572 133 V N 1.283 121.195 119.914 -0.003 0.000 2.295 133 V HA -0.230 3.867 4.120 -0.038 0.000 0.246 133 V C 3.234 179.328 176.094 -0.001 0.000 1.049 133 V CA 2.666 64.963 62.300 -0.005 0.000 1.024 133 V CB -0.756 31.053 31.823 -0.023 0.000 0.648 133 V HN 0.914 nan 8.190 nan 0.000 0.447 134 S N -0.025 115.673 115.700 -0.002 0.000 2.370 134 S HA -0.311 4.136 4.470 -0.038 0.000 0.226 134 S C 1.967 176.577 174.600 0.016 0.000 1.033 134 S CA 1.910 60.114 58.200 0.007 0.000 1.011 134 S CB -0.536 62.672 63.200 0.013 0.000 0.852 134 S HN 0.737 nan 8.310 nan 0.000 0.457 135 E N 1.650 121.866 120.200 0.027 0.000 2.077 135 E HA -0.092 4.235 4.350 -0.038 0.000 0.193 135 E C 2.182 178.791 176.600 0.015 0.000 0.989 135 E CA 0.995 57.410 56.400 0.025 0.000 0.800 135 E CB -0.453 29.267 29.700 0.035 0.000 0.746 135 E HN 0.678 nan 8.360 nan 0.000 0.452 136 A N 0.719 123.547 122.820 0.013 0.000 1.929 136 A HA -0.061 4.236 4.320 -0.038 0.000 0.216 136 A C 2.082 179.669 177.584 0.006 0.000 1.176 136 A CA 0.870 52.912 52.037 0.008 0.000 0.628 136 A CB -0.262 18.744 19.000 0.010 0.000 0.816 136 A HN 0.293 nan 8.150 nan 0.000 0.444 137 L N -1.866 119.360 121.223 0.006 0.000 2.463 137 L HA 0.222 4.539 4.340 -0.038 0.000 0.219 137 L C 1.600 178.471 176.870 0.002 0.000 1.088 137 L CA 0.586 55.428 54.840 0.004 0.000 0.849 137 L CB -0.399 41.662 42.059 0.003 0.000 1.012 137 L HN 0.552 nan 8.230 nan 0.000 0.468 138 G N 1.782 110.584 108.800 0.004 0.000 2.198 138 G HA2 -0.215 3.722 3.960 -0.038 0.000 0.257 138 G HA3 -0.215 3.722 3.960 -0.038 0.000 0.257 138 G C 0.015 174.916 174.900 0.001 0.000 1.042 138 G CA 0.359 45.461 45.100 0.003 0.000 0.791 138 G HN 0.306 nan 8.290 nan 0.000 0.502 139 V N -4.074 115.840 119.914 0.000 0.000 3.040 139 V HA 0.849 4.946 4.120 -0.038 0.000 0.312 139 V C 0.252 176.345 176.094 -0.003 0.000 1.115 139 V CA -1.440 60.858 62.300 -0.003 0.000 0.998 139 V CB 1.941 33.760 31.823 -0.008 0.000 1.042 139 V HN 0.447 nan 8.190 nan 0.000 0.433 140 K N 1.586 121.983 120.400 -0.004 0.000 2.298 140 K HA 0.600 4.897 4.320 -0.038 0.000 0.280 140 K C -0.088 176.507 176.600 -0.008 0.000 1.032 140 K CA 0.260 56.545 56.287 -0.003 0.000 0.958 140 K CB 0.945 33.444 32.500 -0.003 0.000 0.978 140 K HN 1.168 nan 8.250 nan 0.000 0.472 141 T N 0.965 115.511 114.554 -0.013 0.000 2.893 141 T HA 0.452 4.779 4.350 -0.038 0.000 0.291 141 T C 0.100 174.784 174.700 -0.027 0.000 1.028 141 T CA -0.928 61.157 62.100 -0.024 0.000 0.995 141 T CB 0.855 69.696 68.868 -0.045 0.000 1.051 141 T HN 0.436 nan 8.240 nan 0.000 0.470 142 I N 3.252 123.810 120.570 -0.020 0.000 2.337 142 I HA 0.241 4.388 4.170 -0.038 0.000 0.291 142 I C -0.011 176.079 176.117 -0.044 0.000 1.046 142 I CA -0.648 60.641 61.300 -0.018 0.000 1.324 142 I CB 0.287 38.290 38.000 0.006 0.000 1.409 142 I HN 0.522 nan 8.210 nan 0.000 0.494 143 N N 7.907 126.560 118.700 -0.079 0.000 2.426 143 N HA 0.386 5.103 4.740 -0.038 0.000 0.275 143 N C -0.471 174.954 175.510 -0.142 0.000 1.019 143 N CA -0.388 52.561 53.050 -0.169 0.000 0.941 143 N CB 2.168 40.484 38.487 -0.286 0.000 1.123 143 N HN 0.390 nan 8.380 nan 0.000 0.486 144 I N 3.758 124.271 120.570 -0.094 0.000 2.692 144 I HA 0.261 4.408 4.170 -0.038 0.000 0.285 144 I C -2.226 173.894 176.117 0.004 0.000 1.191 144 I CA -1.848 59.470 61.300 0.030 0.000 1.128 144 I CB 0.141 38.255 38.000 0.191 0.000 1.585 144 I HN 0.131 nan 8.210 nan 0.000 0.558 145 P HA 0.572 nan 4.420 nan 0.000 0.293 145 P C 0.124 177.519 177.300 0.159 0.000 1.304 145 P CA 0.050 63.149 63.100 -0.002 0.000 0.767 145 P CB 1.751 33.486 31.700 0.058 0.000 1.247 146 G N -2.126 106.766 108.800 0.154 0.000 2.484 146 G HA2 0.006 3.943 3.960 -0.038 0.000 0.685 146 G HA3 0.006 3.943 3.960 -0.038 0.000 0.685 146 G C -1.309 173.663 174.900 0.119 0.000 1.294 146 G CA -0.449 44.730 45.100 0.131 0.000 0.879 146 G HN 0.710 nan 8.290 nan 0.000 0.646 147 C N 3.913 123.254 119.300 0.068 0.000 3.414 147 C HA 0.702 5.139 4.460 -0.038 0.000 0.208 147 C C -1.385 173.652 174.990 0.079 0.000 1.422 147 C CA -0.735 58.368 59.018 0.142 0.000 1.437 147 C CB -1.015 26.884 27.740 0.265 0.000 1.850 147 C HN 0.833 nan 8.230 nan 0.000 0.481 148 P HA 0.598 nan 4.420 nan 0.000 0.286 148 P C -2.923 174.471 177.300 0.157 0.000 1.292 148 P CA -1.579 61.585 63.100 0.107 0.000 0.842 148 P CB 0.687 32.444 31.700 0.094 0.000 1.207 149 P HA 0.015 nan 4.420 nan 0.000 0.272 149 P C -0.066 177.376 177.300 0.236 0.000 1.230 149 P CA -0.177 63.055 63.100 0.220 0.000 0.788 149 P CB 0.423 32.237 31.700 0.190 0.000 0.949 150 N N 2.186 120.991 118.700 0.175 0.000 2.492 150 N HA 0.012 4.729 4.740 -0.038 0.000 0.262 150 N C -1.221 174.288 175.510 -0.003 0.000 1.202 150 N CA -1.409 51.654 53.050 0.021 0.000 0.926 150 N CB 0.386 38.670 38.487 -0.338 0.000 1.078 150 N HN 0.249 nan 8.380 nan 0.000 0.454 151 P HA -0.115 nan 4.420 nan 0.000 0.219 151 P C 1.587 178.856 177.300 -0.052 0.000 1.146 151 P CA 1.014 64.154 63.100 0.067 0.000 0.808 151 P CB 0.341 32.081 31.700 0.066 0.000 0.779 152 I N 0.152 120.622 120.570 -0.166 0.000 2.208 152 I HA -0.281 3.866 4.170 -0.038 0.000 0.245 152 I C 2.103 177.909 176.117 -0.519 0.000 1.097 152 I CA 1.543 62.687 61.300 -0.259 0.000 1.363 152 I CB -0.699 37.149 38.000 -0.254 0.000 1.051 152 I HN -0.051 nan 8.210 nan 0.000 0.413 153 N N 0.463 118.769 118.700 -0.656 0.000 2.171 153 N HA -0.175 4.542 4.740 -0.038 0.000 0.184 153 N C 1.687 176.847 175.510 -0.584 0.000 1.021 153 N CA 1.185 53.532 53.050 -1.171 0.000 0.854 153 N CB -0.575 37.506 38.487 -0.676 0.000 0.994 153 N HN 0.288 nan 8.380 nan 0.000 0.426 154 F N 1.773 121.537 119.950 -0.310 0.000 2.060 154 F HA -0.062 4.444 4.527 -0.034 0.000 0.295 154 F C 2.055 177.781 175.800 -0.124 0.000 1.120 154 F CA 0.930 58.840 58.000 -0.150 0.000 1.205 154 F CB -0.533 38.428 39.000 -0.064 0.000 0.986 154 F HN -0.216 nan 8.300 nan 0.000 0.470 155 V N 0.681 120.436 119.914 -0.267 0.000 2.407 155 V HA -0.204 3.893 4.120 -0.038 0.000 0.248 155 V C 2.746 178.697 176.094 -0.237 0.000 1.055 155 V CA 1.841 63.956 62.300 -0.309 0.000 1.049 155 V CB -1.717 30.047 31.823 -0.099 0.000 0.662 155 V HN 0.575 nan 8.190 nan 0.000 0.455 156 G N -0.348 108.336 108.800 -0.192 0.000 2.418 156 G HA2 -0.188 3.749 3.960 -0.038 0.000 0.217 156 G HA3 -0.188 3.749 3.960 -0.038 0.000 0.217 156 G C 1.771 176.754 174.900 0.138 0.000 1.158 156 G CA 1.036 46.155 45.100 0.031 0.000 0.771 156 G HN 0.596 nan 8.290 nan 0.000 0.545 157 A N 0.213 123.055 122.820 0.037 0.000 1.858 157 A HA 0.059 4.356 4.320 -0.038 0.000 0.216 157 A C 2.621 180.158 177.584 -0.078 0.000 1.190 157 A CA 1.872 53.951 52.037 0.070 0.000 0.617 157 A CB -0.791 18.236 19.000 0.045 0.000 0.827 157 A HN 0.249 nan 8.150 nan 0.000 0.443 158 V N -0.290 119.445 119.914 -0.299 0.000 2.255 158 V HA -0.267 3.830 4.120 -0.038 0.000 0.247 158 V C 2.600 178.566 176.094 -0.212 0.000 1.051 158 V CA 2.182 64.277 62.300 -0.342 0.000 1.018 158 V CB -0.853 30.653 31.823 -0.529 0.000 0.641 158 V HN 0.376 nan 8.190 nan 0.000 0.445 159 V N -0.393 119.433 119.914 -0.147 0.000 2.343 159 V HA -0.292 3.805 4.120 -0.038 0.000 0.247 159 V C 2.461 178.530 176.094 -0.042 0.000 1.051 159 V CA 2.325 64.572 62.300 -0.089 0.000 1.036 159 V CB -0.956 30.834 31.823 -0.056 0.000 0.654 159 V HN 0.670 nan 8.190 nan 0.000 0.451 160 H N 0.011 119.043 119.070 -0.064 0.000 2.352 160 H HA -0.137 4.396 4.556 -0.038 0.000 0.299 160 H C 2.296 177.585 175.328 -0.066 0.000 1.097 160 H CA 2.220 58.243 56.048 -0.042 0.000 1.311 160 H CB -0.030 29.731 29.762 -0.003 0.000 1.377 160 H HN 0.270 nan 8.280 nan 0.000 0.504 161 V N 1.242 121.208 119.914 0.088 0.000 2.427 161 V HA -0.228 3.869 4.120 -0.038 0.000 0.248 161 V C 2.878 178.907 176.094 -0.109 0.000 1.051 161 V CA 1.427 63.733 62.300 0.010 0.000 1.048 161 V CB -0.427 31.353 31.823 -0.072 0.000 0.666 161 V HN 0.328 nan 8.190 nan 0.000 0.456 162 L N 0.170 121.266 121.223 -0.212 0.000 2.313 162 L HA -0.040 4.277 4.340 -0.038 0.000 0.214 162 L C 2.373 179.186 176.870 -0.096 0.000 1.119 162 L CA 1.742 56.453 54.840 -0.216 0.000 0.809 162 L CB -0.642 41.263 42.059 -0.257 0.000 0.933 162 L HN 0.589 nan 8.230 nan 0.000 0.449 163 T N -5.289 109.201 114.554 -0.106 0.000 2.955 163 T HA 0.128 4.455 4.350 -0.038 0.000 0.251 163 T C 1.651 176.268 174.700 -0.138 0.000 1.002 163 T CA -0.179 61.859 62.100 -0.103 0.000 0.970 163 T CB 0.463 69.266 68.868 -0.108 0.000 1.091 163 T HN 0.099 nan 8.240 nan 0.000 0.495 164 K N 0.158 120.432 120.400 -0.209 0.000 2.443 164 K HA 0.556 4.853 4.320 -0.038 0.000 0.200 164 K C 0.950 177.481 176.600 -0.115 0.000 1.278 164 K CA 0.409 56.533 56.287 -0.272 0.000 0.925 164 K CB 1.490 33.574 32.500 -0.692 0.000 1.225 164 K HN 0.472 nan 8.250 nan 0.000 0.514 165 G N 1.177 109.969 108.800 -0.013 0.000 2.293 165 G HA2 -0.003 3.934 3.960 -0.038 0.000 0.282 165 G HA3 -0.003 3.934 3.960 -0.038 0.000 0.282 165 G C -1.443 173.582 174.900 0.209 0.000 1.299 165 G CA -1.068 44.088 45.100 0.093 0.000 1.018 165 G HN 0.003 nan 8.290 nan 0.000 0.478 166 I N 3.146 123.800 120.570 0.141 0.000 2.416 166 I HA 0.305 4.452 4.170 -0.038 0.000 0.288 166 I C -1.401 174.734 176.117 0.030 0.000 1.051 166 I CA -1.483 59.871 61.300 0.090 0.000 1.375 166 I CB 1.210 39.238 38.000 0.046 0.000 1.407 166 I HN 0.300 nan 8.210 nan 0.000 0.516 167 P HA 0.101 nan 4.420 nan 0.000 0.272 167 P C -0.932 176.270 177.300 -0.162 0.000 1.230 167 P CA -0.403 62.463 63.100 -0.391 0.000 0.788 167 P CB 0.539 31.842 31.700 -0.661 0.000 0.949 168 D N 0.854 121.173 120.400 -0.136 0.000 2.458 168 D HA 0.166 4.783 4.640 -0.038 0.000 0.243 168 D C 0.160 176.414 176.300 -0.076 0.000 1.146 168 D CA 0.561 54.512 54.000 -0.080 0.000 0.877 168 D CB 0.145 40.903 40.800 -0.069 0.000 1.176 168 D HN 0.209 nan 8.370 nan 0.000 0.461 169 L N 2.017 123.210 121.223 -0.049 0.000 2.342 169 L HA 0.327 4.644 4.340 -0.038 0.000 0.271 169 L C 0.559 177.406 176.870 -0.038 0.000 1.008 169 L CA -1.249 53.570 54.840 -0.035 0.000 0.818 169 L CB 1.574 43.619 42.059 -0.024 0.000 1.296 169 L HN 0.328 nan 8.230 nan 0.000 0.427 170 D N 0.111 120.485 120.400 -0.042 0.000 2.414 170 D HA 0.028 4.645 4.640 -0.038 0.000 0.259 170 D C 0.640 176.908 176.300 -0.053 0.000 1.269 170 D CA -0.373 53.586 54.000 -0.069 0.000 1.028 170 D CB 0.550 41.276 40.800 -0.123 0.000 1.093 170 D HN 0.505 nan 8.370 nan 0.000 0.545 171 E N -1.023 119.135 120.200 -0.069 0.000 2.267 171 E HA -0.134 4.193 4.350 -0.038 0.000 0.197 171 E C 0.668 177.255 176.600 -0.022 0.000 0.998 171 E CA 1.188 57.560 56.400 -0.046 0.000 0.830 171 E CB -0.545 29.120 29.700 -0.058 0.000 0.751 171 E HN 0.498 nan 8.360 nan 0.000 0.491 172 N N -0.755 117.933 118.700 -0.020 0.000 2.235 172 N HA 0.201 4.918 4.740 -0.038 0.000 0.209 172 N C 0.329 175.914 175.510 0.126 0.000 1.122 172 N CA 0.246 53.327 53.050 0.052 0.000 0.845 172 N CB 1.158 39.638 38.487 -0.012 0.000 1.004 172 N HN 0.225 nan 8.380 nan 0.000 0.499 173 G N 1.263 110.087 108.800 0.040 0.000 2.143 173 G HA2 -0.314 3.623 3.960 -0.038 0.000 0.249 173 G HA3 -0.314 3.623 3.960 -0.038 0.000 0.249 173 G C -0.032 174.857 174.900 -0.018 0.000 0.981 173 G CA -0.200 44.910 45.100 0.015 0.000 0.665 173 G HN 0.285 nan 8.290 nan 0.000 0.528 174 R N 0.475 120.955 120.500 -0.034 0.000 2.368 174 R HA 0.461 4.778 4.340 -0.038 0.000 0.302 174 R C -2.679 173.659 176.300 0.064 0.000 1.002 174 R CA -2.036 54.016 56.100 -0.080 0.000 0.929 174 R CB 1.096 31.232 30.300 -0.274 0.000 1.073 174 R HN 0.039 nan 8.270 nan 0.000 0.464 175 P HA -0.003 nan 4.420 nan 0.000 0.266 175 P C -0.263 177.106 177.300 0.116 0.000 1.215 175 P CA 0.165 63.337 63.100 0.119 0.000 0.763 175 P CB 0.555 32.366 31.700 0.185 0.000 0.806 176 K N 2.498 122.883 120.400 -0.024 0.000 2.211 176 K HA -0.125 4.172 4.320 -0.038 0.000 0.204 176 K C 1.676 178.182 176.600 -0.156 0.000 1.047 176 K CA 1.124 57.383 56.287 -0.047 0.000 0.935 176 K CB -0.421 32.036 32.500 -0.071 0.000 0.728 176 K HN 0.430 nan 8.250 nan 0.000 0.452 177 L N -0.431 120.574 121.223 -0.364 0.000 2.129 177 L HA -0.208 4.109 4.340 -0.038 0.000 0.212 177 L C 1.660 178.113 176.870 -0.695 0.000 1.087 177 L CA 1.579 56.028 54.840 -0.651 0.000 0.757 177 L CB -0.254 41.135 42.059 -1.117 0.000 0.896 177 L HN 0.187 nan 8.230 nan 0.000 0.434 178 F N -4.124 115.756 119.950 -0.117 0.000 2.740 178 F HA 0.086 4.590 4.527 -0.037 0.000 0.304 178 F C 1.129 176.660 175.800 -0.448 0.000 1.098 178 F CA -0.267 57.532 58.000 -0.336 0.000 1.258 178 F CB 0.228 38.920 39.000 -0.512 0.000 1.061 178 F HN -0.157 nan 8.300 nan 0.000 0.598 179 Y N -0.284 120.101 120.300 0.141 0.000 2.612 179 Y HA 0.363 4.890 4.550 -0.039 0.000 0.250 179 Y C 1.960 177.943 175.900 0.138 0.000 1.175 179 Y CA -0.316 57.877 58.100 0.154 0.000 1.205 179 Y CB 0.256 38.803 38.460 0.144 0.000 1.201 179 Y HN 0.033 nan 8.280 nan 0.000 0.532 180 G N -0.044 108.851 108.800 0.160 0.000 2.572 180 G HA2 -0.028 3.909 3.960 -0.038 0.000 0.216 180 G HA3 -0.028 3.909 3.960 -0.038 0.000 0.216 180 G C 0.348 175.397 174.900 0.250 0.000 1.133 180 G CA 0.238 45.411 45.100 0.121 0.000 0.791 180 G HN 0.298 nan 8.290 nan 0.000 0.538 181 E N -0.517 119.833 120.200 0.250 0.000 2.256 181 E HA 0.482 4.809 4.350 -0.038 0.000 0.267 181 E C -0.695 175.931 176.600 0.043 0.000 0.892 181 E CA -0.804 55.692 56.400 0.160 0.000 0.775 181 E CB 2.318 32.029 29.700 0.018 0.000 1.207 181 E HN -0.032 nan 8.360 nan 0.000 0.420 182 L N 2.498 123.604 121.223 -0.195 0.000 2.453 182 L HA -0.010 4.307 4.340 -0.038 0.000 0.272 182 L C 1.526 178.296 176.870 -0.168 0.000 1.182 182 L CA -0.197 54.414 54.840 -0.380 0.000 0.858 182 L CB 0.584 42.427 42.059 -0.359 0.000 1.120 182 L HN 0.565 nan 8.230 nan 0.000 0.474 183 V N 1.899 121.739 119.914 -0.122 0.000 2.250 183 V HA -0.363 3.734 4.120 -0.038 0.000 0.250 183 V C 2.259 178.346 176.094 -0.013 0.000 1.060 183 V CA 2.454 64.719 62.300 -0.058 0.000 1.030 183 V CB -0.846 31.013 31.823 0.060 0.000 0.643 183 V HN 0.961 nan 8.190 nan 0.000 0.445 184 H N 0.351 119.362 119.070 -0.097 0.000 2.387 184 H HA -0.169 4.364 4.556 -0.038 0.000 0.299 184 H C 1.914 177.159 175.328 -0.138 0.000 1.099 184 H CA 2.030 58.008 56.048 -0.117 0.000 1.315 184 H CB -0.240 29.390 29.762 -0.219 0.000 1.380 184 H HN 0.411 nan 8.280 nan 0.000 0.513 185 D N -0.415 119.872 120.400 -0.188 0.000 2.310 185 D HA -0.085 4.532 4.640 -0.038 0.000 0.212 185 D C 0.734 176.918 176.300 -0.194 0.000 0.965 185 D CA 0.663 54.528 54.000 -0.225 0.000 0.879 185 D CB -0.076 40.650 40.800 -0.124 0.000 0.921 185 D HN 0.445 nan 8.370 nan 0.000 0.510 186 N N -0.326 118.271 118.700 -0.172 0.000 2.204 186 N HA 0.015 4.732 4.740 -0.038 0.000 0.219 186 N C -0.436 174.995 175.510 -0.133 0.000 1.151 186 N CA -0.156 52.798 53.050 -0.161 0.000 0.867 186 N CB 0.486 38.859 38.487 -0.190 0.000 1.043 186 N HN 0.061 nan 8.380 nan 0.000 0.516 187 C N 2.124 121.377 119.300 -0.079 0.000 2.514 187 C HA 0.301 4.738 4.460 -0.038 0.000 0.392 187 C C -0.874 174.174 174.990 0.096 0.000 1.294 187 C CA -1.448 57.641 59.018 0.119 0.000 1.957 187 C CB 0.591 28.465 27.740 0.223 0.000 2.541 187 C HN 0.238 nan 8.230 nan 0.000 0.569 188 P HA -0.056 nan 4.420 nan 0.000 0.225 188 P C 0.973 178.333 177.300 0.101 0.000 1.148 188 P CA 1.226 64.399 63.100 0.122 0.000 0.779 188 P CB -0.077 31.730 31.700 0.178 0.000 0.780 189 R N -1.291 119.305 120.500 0.159 0.000 2.310 189 R HA 0.127 4.444 4.340 -0.038 0.000 0.202 189 R C 1.723 178.093 176.300 0.117 0.000 0.933 189 R CA -0.171 56.042 56.100 0.188 0.000 1.054 189 R CB -0.640 29.824 30.300 0.273 0.000 0.985 189 R HN 0.171 nan 8.270 nan 0.000 0.489 190 L N 2.412 123.644 121.223 0.015 0.000 2.043 190 L HA -0.099 4.218 4.340 -0.038 0.000 0.212 190 L C -0.998 175.870 176.870 -0.004 0.000 1.075 190 L CA 2.029 56.835 54.840 -0.057 0.000 0.752 190 L CB -0.842 41.095 42.059 -0.203 0.000 0.891 190 L HN -0.002 nan 8.230 nan 0.000 0.432 191 P HA -0.161 nan 4.420 nan 0.000 0.216 191 P C 1.287 178.465 177.300 -0.203 0.000 1.150 191 P CA 1.576 64.576 63.100 -0.166 0.000 0.837 191 P CB -0.231 31.315 31.700 -0.257 0.000 0.786 192 H N -2.061 116.935 119.070 -0.122 0.000 2.326 192 H HA -0.093 4.440 4.556 -0.038 0.000 0.301 192 H C 1.978 177.125 175.328 -0.303 0.000 1.081 192 H CA 1.119 56.989 56.048 -0.297 0.000 1.334 192 H CB -1.217 28.345 29.762 -0.334 0.000 1.385 192 H HN 0.147 nan 8.280 nan 0.000 0.504 193 F N 2.179 122.072 119.950 -0.096 0.000 2.065 193 F HA -0.222 4.282 4.527 -0.039 0.000 0.298 193 F C 2.329 178.061 175.800 -0.113 0.000 1.112 193 F CA 1.711 59.680 58.000 -0.051 0.000 1.212 193 F CB -0.084 39.035 39.000 0.197 0.000 0.975 193 F HN 0.109 nan 8.300 nan 0.000 0.476 194 E N 0.002 120.293 120.200 0.152 0.000 2.160 194 E HA -0.201 4.126 4.350 -0.038 0.000 0.195 194 E C 1.936 178.454 176.600 -0.138 0.000 0.991 194 E CA 0.993 57.409 56.400 0.026 0.000 0.810 194 E CB -0.379 29.354 29.700 0.055 0.000 0.742 194 E HN 0.492 nan 8.360 nan 0.000 0.466 195 A N 0.390 123.088 122.820 -0.204 0.000 2.278 195 A HA 0.124 4.421 4.320 -0.038 0.000 0.212 195 A C 0.686 178.069 177.584 -0.335 0.000 1.213 195 A CA 0.090 51.991 52.037 -0.227 0.000 0.840 195 A CB 0.088 18.965 19.000 -0.204 0.000 0.866 195 A HN 0.048 nan 8.150 nan 0.000 0.489 196 S N -0.177 115.200 115.700 -0.538 0.000 3.682 196 S HA -0.150 4.297 4.470 -0.038 0.000 0.354 196 S C -0.268 173.814 174.600 -0.863 0.000 1.034 196 S CA 1.108 58.854 58.200 -0.756 0.000 1.084 196 S CB -1.555 61.525 63.200 -0.201 0.000 0.903 196 S HN 0.812 nan 8.310 nan 0.000 0.470 197 E N 0.483 120.073 120.200 -1.016 0.000 2.103 197 E HA 0.421 4.748 4.350 -0.038 0.000 0.254 197 E C -0.630 175.557 176.600 -0.689 0.000 0.940 197 E CA -0.171 55.740 56.400 -0.815 0.000 0.771 197 E CB 0.429 29.470 29.700 -1.097 0.000 1.153 197 E HN 0.329 nan 8.360 nan 0.000 0.428 198 F N 0.985 120.991 119.950 0.094 0.000 2.495 198 F HA 0.488 4.992 4.527 -0.038 0.000 0.327 198 F C 0.549 176.471 175.800 0.204 0.000 1.103 198 F CA -1.280 56.811 58.000 0.152 0.000 0.949 198 F CB 1.338 40.399 39.000 0.101 0.000 1.142 198 F HN 0.242 nan 8.300 nan 0.000 0.457 199 A N 4.265 127.275 122.820 0.316 0.000 2.409 199 A HA 0.427 4.724 4.320 -0.038 0.000 0.262 199 A C -1.742 175.850 177.584 0.014 0.000 1.113 199 A CA -1.053 51.039 52.037 0.092 0.000 0.790 199 A CB -0.021 18.965 19.000 -0.024 0.000 1.046 199 A HN 0.578 nan 8.150 nan 0.000 0.496 200 P HA 0.046 nan 4.420 nan 0.000 0.245 200 P C 0.078 177.302 177.300 -0.127 0.000 1.203 200 P CA 0.965 64.036 63.100 -0.048 0.000 0.792 200 P CB 0.202 31.891 31.700 -0.017 0.000 0.997 201 S N -2.375 113.210 115.700 -0.191 0.000 2.615 201 S HA 0.357 4.804 4.470 -0.038 0.000 0.268 201 S C 0.049 174.475 174.600 -0.290 0.000 1.146 201 S CA -0.639 57.418 58.200 -0.238 0.000 0.818 201 S CB -0.248 62.899 63.200 -0.089 0.000 1.111 201 S HN -0.222 nan 8.310 nan 0.000 0.465 202 F N 1.895 121.825 119.950 -0.033 0.000 2.456 202 F HA 0.084 4.588 4.527 -0.037 0.000 0.298 202 F C 2.280 178.061 175.800 -0.033 0.000 1.104 202 F CA 1.215 59.197 58.000 -0.030 0.000 1.435 202 F CB -0.063 38.915 39.000 -0.036 0.000 1.078 202 F HN 0.821 nan 8.300 nan 0.000 0.546 203 D N -0.437 120.021 120.400 0.098 0.000 2.348 203 D HA -0.023 4.594 4.640 -0.038 0.000 0.211 203 D C 0.738 177.034 176.300 -0.006 0.000 0.998 203 D CA 0.377 54.404 54.000 0.044 0.000 0.873 203 D CB -0.381 40.438 40.800 0.031 0.000 0.925 203 D HN 0.266 nan 8.370 nan 0.000 0.524 204 S N 0.519 116.196 115.700 -0.037 0.000 2.579 204 S HA 0.021 4.468 4.470 -0.038 0.000 0.275 204 S C 1.129 175.663 174.600 -0.111 0.000 1.345 204 S CA -0.551 57.603 58.200 -0.077 0.000 1.031 204 S CB 1.908 65.048 63.200 -0.100 0.000 0.892 204 S HN -0.071 nan 8.310 nan 0.000 0.529 205 E N 1.808 121.927 120.200 -0.136 0.000 2.118 205 E HA -0.173 4.154 4.350 -0.038 0.000 0.195 205 E C 1.792 178.193 176.600 -0.331 0.000 0.992 205 E CA 1.560 57.850 56.400 -0.183 0.000 0.804 205 E CB -0.474 29.126 29.700 -0.166 0.000 0.741 205 E HN 0.833 nan 8.360 nan 0.000 0.458 206 E N 0.969 120.903 120.200 -0.443 0.000 2.085 206 E HA -0.166 4.161 4.350 -0.038 0.000 0.194 206 E C 1.963 178.276 176.600 -0.478 0.000 0.994 206 E CA 1.502 57.405 56.400 -0.828 0.000 0.801 206 E CB -0.312 29.057 29.700 -0.552 0.000 0.743 206 E HN 0.300 nan 8.360 nan 0.000 0.453 207 A N 0.980 123.669 122.820 -0.218 0.000 1.898 207 A HA -0.208 4.089 4.320 -0.038 0.000 0.216 207 A C 1.902 179.453 177.584 -0.056 0.000 1.181 207 A CA 1.575 53.564 52.037 -0.080 0.000 0.620 207 A CB -0.322 18.662 19.000 -0.027 0.000 0.819 207 A HN 0.085 nan 8.150 nan 0.000 0.442 208 K N -0.047 120.302 120.400 -0.085 0.000 2.103 208 K HA -0.124 4.173 4.320 -0.038 0.000 0.207 208 K C 1.584 178.150 176.600 -0.057 0.000 1.048 208 K CA 1.573 57.828 56.287 -0.054 0.000 0.930 208 K CB -0.136 32.327 32.500 -0.062 0.000 0.716 208 K HN 0.376 nan 8.250 nan 0.000 0.444 209 K N -0.326 119.990 120.400 -0.140 0.000 2.487 209 K HA 0.020 4.317 4.320 -0.038 0.000 0.192 209 K C 0.585 177.227 176.600 0.070 0.000 1.027 209 K CA 0.520 56.758 56.287 -0.081 0.000 1.054 209 K CB 0.480 32.831 32.500 -0.248 0.000 0.824 209 K HN 0.370 nan 8.250 nan 0.000 0.510 210 G N 1.701 110.538 108.800 0.061 0.000 2.160 210 G HA2 -0.275 3.662 3.960 -0.038 0.000 0.244 210 G HA3 -0.275 3.662 3.960 -0.038 0.000 0.244 210 G C 0.041 175.048 174.900 0.178 0.000 1.022 210 G CA -0.363 44.821 45.100 0.140 0.000 0.741 210 G HN 0.272 nan 8.290 nan 0.000 0.508 211 F N -0.715 119.088 119.950 -0.245 0.000 2.485 211 F HA 0.297 4.801 4.527 -0.039 0.000 0.327 211 F C 1.954 177.725 175.800 -0.048 0.000 1.203 211 F CA -0.281 57.478 58.000 -0.400 0.000 1.295 211 F CB 0.412 39.230 39.000 -0.304 0.000 1.191 211 F HN 0.303 nan 8.300 nan 0.000 0.588 212 C N 3.768 123.179 119.300 0.186 0.000 2.665 212 C HA 0.078 4.515 4.460 -0.038 0.000 0.416 212 C C 1.203 176.433 174.990 0.399 0.000 1.305 212 C CA -0.429 58.801 59.018 0.352 0.000 1.903 212 C CB -0.923 27.098 27.740 0.468 0.000 2.704 212 C HN 0.744 nan 8.230 nan 0.000 0.629 213 L N 5.230 126.660 121.223 0.345 0.000 2.700 213 L HA 0.127 4.444 4.340 -0.038 0.000 0.234 213 L C 1.344 178.355 176.870 0.235 0.000 1.156 213 L CA 0.025 54.996 54.840 0.219 0.000 0.946 213 L CB -0.726 41.416 42.059 0.139 0.000 1.216 213 L HN 0.900 nan 8.230 nan 0.000 0.493 214 Y N 1.399 121.834 120.300 0.223 0.000 2.181 214 Y HA -0.295 4.232 4.550 -0.037 0.000 0.288 214 Y C 2.551 178.386 175.900 -0.107 0.000 1.146 214 Y CA 1.879 60.028 58.100 0.080 0.000 1.164 214 Y CB 0.347 38.903 38.460 0.158 0.000 0.982 214 Y HN 0.282 nan 8.280 nan 0.000 0.515 215 E N 0.084 120.191 120.200 -0.155 0.000 2.268 215 E HA -0.143 4.184 4.350 -0.038 0.000 0.195 215 E C 1.294 177.798 176.600 -0.161 0.000 0.995 215 E CA 0.648 56.898 56.400 -0.249 0.000 0.836 215 E CB -0.143 29.451 29.700 -0.176 0.000 0.763 215 E HN 0.550 nan 8.360 nan 0.000 0.491 216 L N -0.488 120.670 121.223 -0.109 0.000 2.653 216 L HA 0.262 4.579 4.340 -0.038 0.000 0.232 216 L C 1.114 177.993 176.870 0.016 0.000 1.169 216 L CA 0.395 55.189 54.840 -0.077 0.000 0.951 216 L CB 0.537 42.440 42.059 -0.260 0.000 1.181 216 L HN 0.344 nan 8.230 nan 0.000 0.460 217 G N -0.903 107.847 108.800 -0.084 0.000 2.176 217 G HA2 -0.283 3.654 3.960 -0.038 0.000 0.232 217 G HA3 -0.283 3.654 3.960 -0.038 0.000 0.232 217 G C 0.380 175.247 174.900 -0.055 0.000 0.986 217 G CA -0.112 44.935 45.100 -0.088 0.000 0.643 217 G HN 0.314 nan 8.290 nan 0.000 0.522 218 C N 1.776 121.076 119.300 0.000 0.000 2.523 218 C HA 0.417 4.854 4.460 -0.038 0.000 0.406 218 C C 1.633 176.686 174.990 0.105 0.000 1.449 218 C CA 0.511 59.582 59.018 0.089 0.000 1.588 218 C CB 0.020 27.873 27.740 0.189 0.000 2.514 218 C HN 0.370 nan 8.230 nan 0.000 0.606 219 K N 4.278 124.730 120.400 0.087 0.000 2.387 219 K HA 0.129 4.426 4.320 -0.038 0.000 0.198 219 K C 1.911 178.550 176.600 0.064 0.000 1.022 219 K CA 0.713 57.046 56.287 0.076 0.000 1.128 219 K CB -0.314 32.228 32.500 0.070 0.000 0.853 219 K HN 0.987 nan 8.250 nan 0.000 0.523 220 G N 3.075 111.934 108.800 0.099 0.000 2.556 220 G HA2 -0.242 3.695 3.960 -0.038 0.000 0.220 220 G HA3 -0.242 3.695 3.960 -0.038 0.000 0.220 220 G C -1.053 173.841 174.900 -0.010 0.000 1.156 220 G CA 0.676 45.835 45.100 0.099 0.000 0.766 220 G HN 0.273 nan 8.290 nan 0.000 0.583 221 P HA -0.019 nan 4.420 nan 0.000 0.223 221 P C 1.339 178.542 177.300 -0.162 0.000 1.144 221 P CA 1.623 64.519 63.100 -0.340 0.000 0.783 221 P CB -0.033 31.387 31.700 -0.467 0.000 0.771 222 V N -7.128 112.735 119.914 -0.086 0.000 3.166 222 V HA 0.325 4.422 4.120 -0.038 0.000 0.332 222 V C 0.089 176.149 176.094 -0.057 0.000 1.434 222 V CA -0.160 62.107 62.300 -0.054 0.000 1.121 222 V CB -0.246 31.589 31.823 0.020 0.000 1.062 222 V HN -0.198 nan 8.190 nan 0.000 0.489 223 T N 1.242 115.725 114.554 -0.119 0.000 2.792 223 T HA 0.632 4.959 4.350 -0.038 0.000 0.280 223 T C -1.145 173.469 174.700 -0.144 0.000 0.990 223 T CA -0.047 62.025 62.100 -0.047 0.000 0.960 223 T CB 1.221 70.088 68.868 -0.002 0.000 0.939 223 T HN 0.278 nan 8.240 nan 0.000 0.439 224 Y N 3.572 123.926 120.300 0.091 0.000 2.383 224 Y HA 0.575 5.101 4.550 -0.040 0.000 0.344 224 Y C 0.825 176.863 175.900 0.229 0.000 0.986 224 Y CA -0.233 57.950 58.100 0.137 0.000 1.175 224 Y CB 0.680 39.230 38.460 0.151 0.000 1.152 224 Y HN 0.543 nan 8.280 nan 0.000 0.511 225 N N 1.276 120.105 118.700 0.214 0.000 3.348 225 N HA 0.055 4.772 4.740 -0.038 0.000 0.233 225 N C -1.013 174.453 175.510 -0.073 0.000 1.440 225 N CA -0.566 52.542 53.050 0.096 0.000 0.887 225 N CB 0.908 39.480 38.487 0.143 0.000 1.410 225 N HN 0.567 nan 8.380 nan 0.000 0.502 226 N N -0.414 118.175 118.700 -0.184 0.000 2.234 226 N HA 0.117 4.834 4.740 -0.038 0.000 0.227 226 N C 0.882 176.196 175.510 -0.326 0.000 1.151 226 N CA -0.106 52.805 53.050 -0.232 0.000 0.865 226 N CB -0.922 37.438 38.487 -0.212 0.000 1.066 226 N HN 0.442 nan 8.380 nan 0.000 0.515 227 C N 1.216 120.329 119.300 -0.312 0.000 2.376 227 C HA -0.074 4.363 4.460 -0.038 0.000 0.275 227 C C -0.176 174.358 174.990 -0.760 0.000 1.200 227 C CA 1.074 59.873 59.018 -0.366 0.000 1.756 227 C CB -1.305 26.482 27.740 0.078 0.000 2.050 227 C HN 0.425 nan 8.230 nan 0.000 0.460 228 P HA -0.055 nan 4.420 nan 0.000 0.225 228 P C 1.226 178.144 177.300 -0.636 0.000 1.156 228 P CA 1.453 63.681 63.100 -1.453 0.000 0.787 228 P CB -0.232 30.681 31.700 -1.310 0.000 0.802 229 K N -0.101 120.027 120.400 -0.453 0.000 2.076 229 K HA -0.012 4.285 4.320 -0.038 0.000 0.204 229 K C 1.853 178.312 176.600 -0.235 0.000 1.051 229 K CA 1.757 57.879 56.287 -0.276 0.000 0.949 229 K CB -0.228 32.143 32.500 -0.214 0.000 0.726 229 K HN 0.106 nan 8.250 nan 0.000 0.443 230 V N -1.292 118.454 119.914 -0.280 0.000 3.565 230 V HA 0.194 4.291 4.120 -0.038 0.000 0.260 230 V C 0.702 176.648 176.094 -0.247 0.000 1.231 230 V CA -0.342 61.815 62.300 -0.240 0.000 1.100 230 V CB -0.675 30.995 31.823 -0.256 0.000 0.807 230 V HN 0.224 nan 8.190 nan 0.000 0.454 231 L N -1.505 119.542 121.223 -0.294 0.000 0.649 231 L HA -0.207 4.110 4.340 -0.038 0.000 0.356 231 L C -0.510 176.184 176.870 -0.292 0.000 1.024 231 L CA 0.513 55.262 54.840 -0.151 0.000 1.223 231 L CB -1.087 40.978 42.059 0.010 0.000 0.103 231 L HN 0.290 nan 8.230 nan 0.000 0.101 232 F N -0.001 119.985 119.950 0.060 0.000 2.495 232 F HA 0.373 4.879 4.527 -0.035 0.000 0.327 232 F C 0.870 176.693 175.800 0.039 0.000 1.103 232 F CA -0.065 57.961 58.000 0.043 0.000 0.949 232 F CB 1.493 40.533 39.000 0.066 0.000 1.142 232 F HN 0.591 nan 8.300 nan 0.000 0.457 233 N N 1.139 119.950 118.700 0.185 0.000 2.708 233 N HA -0.295 4.422 4.740 -0.038 0.000 0.251 233 N C -0.045 175.511 175.510 0.078 0.000 1.123 233 N CA 0.857 53.978 53.050 0.118 0.000 0.739 233 N CB -1.211 37.354 38.487 0.130 0.000 1.113 233 N HN 0.661 nan 8.380 nan 0.000 0.561 234 Q N -3.766 116.064 119.800 0.049 0.000 2.406 234 Q HA -0.223 4.094 4.340 -0.038 0.000 0.236 234 Q C 0.849 176.884 176.000 0.059 0.000 0.799 234 Q CA 1.585 57.408 55.803 0.032 0.000 1.286 234 Q CB -1.828 26.924 28.738 0.023 0.000 1.615 234 Q HN 0.849 nan 8.270 nan 0.000 0.621 235 V N -6.463 113.509 119.914 0.096 0.000 3.332 235 V HA 0.515 4.612 4.120 -0.038 0.000 0.263 235 V C 0.494 176.677 176.094 0.148 0.000 1.562 235 V CA 0.525 62.888 62.300 0.105 0.000 1.040 235 V CB 1.025 32.901 31.823 0.089 0.000 0.857 235 V HN 0.222 nan 8.190 nan 0.000 0.428 236 N N -0.179 118.649 118.700 0.214 0.000 3.116 236 N HA 0.457 5.174 4.740 -0.038 0.000 0.244 236 N C -2.374 173.420 175.510 0.472 0.000 1.485 236 N CA 0.154 53.370 53.050 0.276 0.000 0.884 236 N CB 2.450 41.037 38.487 0.167 0.000 1.415 236 N HN 0.496 nan 8.380 nan 0.000 0.524 237 W N -0.046 121.349 121.300 0.158 0.000 3.074 237 W HA 0.473 5.109 4.660 -0.040 0.000 0.332 237 W C -2.605 173.976 176.519 0.104 0.000 1.253 237 W CA -1.101 56.367 57.345 0.206 0.000 1.180 237 W CB -0.473 29.145 29.460 0.264 0.000 1.445 237 W HN 0.320 nan 8.180 nan 0.000 0.573 238 P HA -0.237 nan 4.420 nan 0.000 0.215 238 P C 1.822 178.842 177.300 -0.466 0.000 1.163 238 P CA 2.594 65.562 63.100 -0.219 0.000 0.894 238 P CB 0.254 31.894 31.700 -0.100 0.000 0.791 239 V N -0.497 118.766 119.914 -1.085 0.000 2.427 239 V HA -0.249 3.848 4.120 -0.038 0.000 0.248 239 V C 2.636 178.322 176.094 -0.680 0.000 1.051 239 V CA 1.785 63.534 62.300 -0.918 0.000 1.048 239 V CB -1.205 29.933 31.823 -1.142 0.000 0.666 239 V HN 0.212 nan 8.190 nan 0.000 0.456 240 Q N 0.218 119.453 119.800 -0.941 0.000 2.170 240 Q HA -0.150 4.167 4.340 -0.038 0.000 0.203 240 Q C 1.856 177.763 176.000 -0.155 0.000 0.976 240 Q CA 1.668 57.270 55.803 -0.336 0.000 0.858 240 Q CB -0.178 28.485 28.738 -0.126 0.000 0.907 240 Q HN 0.638 nan 8.270 nan 0.000 0.433 241 A N -0.538 122.176 122.820 -0.177 0.000 2.302 241 A HA 0.338 4.635 4.320 -0.038 0.000 0.219 241 A C 1.245 178.820 177.584 -0.016 0.000 1.243 241 A CA 0.657 52.654 52.037 -0.067 0.000 0.856 241 A CB -0.448 18.516 19.000 -0.060 0.000 0.893 241 A HN 0.590 nan 8.150 nan 0.000 0.491 242 G N -1.236 107.552 108.800 -0.021 0.000 2.159 242 G HA2 -0.255 3.682 3.960 -0.038 0.000 0.256 242 G HA3 -0.255 3.682 3.960 -0.038 0.000 0.256 242 G C 0.063 175.074 174.900 0.184 0.000 0.977 242 G CA 0.431 45.579 45.100 0.079 0.000 0.652 242 G HN 0.813 nan 8.290 nan 0.000 0.531 243 H N 1.175 120.256 119.070 0.019 0.000 2.495 243 H HA 0.483 5.016 4.556 -0.038 0.000 0.348 243 H C -2.383 172.967 175.328 0.036 0.000 1.113 243 H CA -1.439 54.660 56.048 0.086 0.000 1.195 243 H CB 2.707 32.443 29.762 -0.044 0.000 1.521 243 H HN 0.125 nan 8.280 nan 0.000 0.509 244 P HA -0.061 nan 4.420 nan 0.000 0.269 244 P C 0.164 177.536 177.300 0.119 0.000 1.215 244 P CA -0.172 62.962 63.100 0.057 0.000 0.780 244 P CB 0.798 32.492 31.700 -0.010 0.000 0.898 245 C N 3.858 123.205 119.300 0.077 0.000 2.637 245 C HA 0.138 4.575 4.460 -0.038 0.000 0.418 245 C C 2.077 177.058 174.990 -0.015 0.000 1.319 245 C CA -0.215 58.835 59.018 0.053 0.000 1.949 245 C CB -1.699 26.119 27.740 0.130 0.000 2.639 245 C HN 0.506 nan 8.230 nan 0.000 0.594 246 L N 4.976 126.112 121.223 -0.145 0.000 2.509 246 L HA 0.246 4.563 4.340 -0.038 0.000 0.222 246 L C 1.986 178.792 176.870 -0.106 0.000 1.123 246 L CA 0.839 55.548 54.840 -0.219 0.000 0.856 246 L CB -0.783 40.886 42.059 -0.649 0.000 0.985 246 L HN 1.108 nan 8.230 nan 0.000 0.456 247 G N 0.438 109.129 108.800 -0.182 0.000 2.182 247 G HA2 -0.307 3.630 3.960 -0.038 0.000 0.248 247 G HA3 -0.307 3.630 3.960 -0.038 0.000 0.248 247 G C 0.861 175.404 174.900 -0.595 0.000 1.042 247 G CA 0.268 45.253 45.100 -0.191 0.000 0.775 247 G HN 0.558 nan 8.290 nan 0.000 0.501 248 C N -0.444 118.301 119.300 -0.925 0.000 2.472 248 C HA 0.387 4.824 4.460 -0.038 0.000 0.278 248 C C 2.668 177.196 174.990 -0.769 0.000 1.447 248 C CA 1.268 59.235 59.018 -1.753 0.000 1.773 248 C CB -0.961 26.126 27.740 -1.089 0.000 1.793 248 C HN 1.264 nan 8.230 nan 0.000 0.544 249 S N -0.775 114.759 115.700 -0.277 0.000 2.577 249 S HA 0.207 4.654 4.470 -0.038 0.000 0.219 249 S C 0.095 174.749 174.600 0.090 0.000 0.962 249 S CA -0.025 58.194 58.200 0.032 0.000 0.921 249 S CB -0.336 62.988 63.200 0.206 0.000 0.789 249 S HN 0.667 nan 8.310 nan 0.000 0.497 250 E N 2.888 123.095 120.200 0.012 0.000 2.231 250 E HA 0.427 4.754 4.350 -0.038 0.000 0.277 250 E C -2.880 173.736 176.600 0.027 0.000 0.999 250 E CA -2.817 53.597 56.400 0.024 0.000 0.827 250 E CB 0.837 30.566 29.700 0.048 0.000 1.101 250 E HN 0.146 nan 8.360 nan 0.000 0.393 251 P HA 0.019 nan 4.420 nan 0.000 0.268 251 P C -0.566 176.722 177.300 -0.020 0.000 1.204 251 P CA 0.220 63.067 63.100 -0.421 0.000 0.768 251 P CB 0.323 31.546 31.700 -0.794 0.000 0.842 252 D N 0.838 121.314 120.400 0.127 0.000 2.945 252 D HA -0.231 4.386 4.640 -0.038 0.000 0.225 252 D C 0.709 177.048 176.300 0.064 0.000 1.158 252 D CA 0.833 54.900 54.000 0.113 0.000 0.805 252 D CB -1.868 38.968 40.800 0.061 0.000 1.098 252 D HN 0.545 nan 8.370 nan 0.000 0.426 253 F N -1.784 118.154 119.950 -0.021 0.000 2.269 253 F HA -0.072 4.437 4.527 -0.030 0.000 0.301 253 F C 2.122 177.868 175.800 -0.091 0.000 1.082 253 F CA 0.560 58.502 58.000 -0.097 0.000 1.360 253 F CB -0.933 37.970 39.000 -0.162 0.000 1.041 253 F HN 0.060 nan 8.300 nan 0.000 0.512 254 W N 1.405 122.287 121.300 -0.698 0.000 2.341 254 W HA -0.183 4.492 4.660 0.026 0.000 0.283 254 W C 1.738 178.099 176.519 -0.263 0.000 1.215 254 W CA 1.349 58.419 57.345 -0.460 0.000 1.211 254 W CB -0.343 28.875 29.460 -0.403 0.000 1.131 254 W HN 0.116 nan 8.180 nan 0.000 0.552 255 D N -2.202 118.210 120.400 0.019 0.000 2.454 255 D HA -0.024 4.593 4.640 -0.038 0.000 0.219 255 D C 2.132 178.415 176.300 -0.029 0.000 1.081 255 D CA 1.617 55.613 54.000 -0.007 0.000 0.867 255 D CB -0.156 40.656 40.800 0.020 0.000 1.054 255 D HN 0.178 nan 8.370 nan 0.000 0.500 256 T N -1.925 112.626 114.554 -0.005 0.000 3.051 256 T HA 0.078 4.405 4.350 -0.038 0.000 0.255 256 T C 1.524 176.226 174.700 0.004 0.000 1.085 256 T CA 0.263 62.367 62.100 0.007 0.000 1.109 256 T CB 0.187 69.075 68.868 0.032 0.000 0.921 256 T HN -0.124 nan 8.240 nan 0.000 0.488 257 M N 2.620 122.223 119.600 0.005 0.000 2.346 257 M HA 0.264 4.721 4.480 -0.038 0.000 0.280 257 M C 0.387 176.590 176.300 -0.162 0.000 1.075 257 M CA 0.164 55.486 55.300 0.038 0.000 0.989 257 M CB 0.095 32.850 32.600 0.259 0.000 1.447 257 M HN 0.381 nan 8.290 nan 0.000 0.511 258 T N -0.550 113.803 114.554 -0.335 0.000 2.929 258 T HA 0.660 4.987 4.350 -0.038 0.000 0.284 258 T C -2.627 171.937 174.700 -0.227 0.000 1.014 258 T CA -1.677 60.112 62.100 -0.518 0.000 1.051 258 T CB 1.212 69.713 68.868 -0.612 0.000 1.028 258 T HN -0.047 nan 8.240 nan 0.000 0.485 259 P HA 0.207 nan 4.420 nan 0.000 0.268 259 P C 0.083 177.309 177.300 -0.124 0.000 1.204 259 P CA -0.445 62.565 63.100 -0.149 0.000 0.768 259 P CB 0.172 31.867 31.700 -0.008 0.000 0.842 260 F N 0.288 120.244 119.950 0.011 0.000 2.293 260 F HA -0.078 4.419 4.527 -0.050 0.000 0.300 260 F C 1.417 177.057 175.800 -0.267 0.000 1.086 260 F CA 1.273 59.185 58.000 -0.146 0.000 1.375 260 F CB -0.855 37.999 39.000 -0.244 0.000 1.045 260 F HN 0.387 nan 8.300 nan 0.000 0.516 261 Y N -0.240 120.194 120.300 0.223 0.000 2.583 261 Y HA 0.285 4.809 4.550 -0.042 0.000 0.294 261 Y C 0.274 176.193 175.900 0.032 0.000 1.170 261 Y CA -0.358 57.824 58.100 0.137 0.000 1.265 261 Y CB -0.465 38.094 38.460 0.166 0.000 1.119 261 Y HN 0.016 nan 8.280 nan 0.000 0.522 262 E N -0.850 119.398 120.200 0.081 0.000 2.433 262 E HA 0.299 4.626 4.350 -0.038 0.000 0.273 262 E C -0.108 176.434 176.600 -0.095 0.000 0.950 262 E CA -0.643 55.748 56.400 -0.016 0.000 0.796 262 E CB 1.413 31.112 29.700 -0.001 0.000 1.330 262 E HN -0.028 nan 8.360 nan 0.000 0.455 263 Q N -0.193 119.511 119.800 -0.159 0.000 2.219 263 Q HA 0.219 4.536 4.340 -0.038 0.000 0.209 263 Q C 0.420 176.354 176.000 -0.110 0.000 0.854 263 Q CA -0.081 55.607 55.803 -0.192 0.000 0.960 263 Q CB 1.376 29.899 28.738 -0.358 0.000 1.116 263 Q HN 0.616 nan 8.270 nan 0.000 0.500 264 G N 0.000 108.753 108.800 -0.078 0.000 5.446 264 G HA2 0.000 3.937 3.960 -0.038 0.000 0.244 264 G HA3 0.000 3.937 3.960 -0.038 0.000 0.244 264 G CA 0.000 45.069 45.100 -0.052 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925