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 1flo_1_D DATA FIRST_RESID 2 DATA SEQUENCE PQFDILCKTP PKVLVRQFVE RFERPSGEKI ALCAAELTYL CWMITHNGTA DATA SEQUENCE IKRATFMSYN TIISNSLSFD IVNKSLQFKY KTQKATILEA SLKKLIPAWE DATA SEQUENCE FTIIPYYGQK HQSDITDIVS SLQLQFESXX XXXXXXSHSK KMLKALLSEG DATA SEQUENCE ESIWEITEKI LNSFEYTSRF TKTKTLYQFL FLATFINCGR FSDIKNVDPK DATA SEQUENCE SFKLVQNKYL GVIIQCLVTE TKTSVSRHIY FFSARGRIDP LVYLDEFLRN DATA SEQUENCE SEPVLKRVNR TGXXSSNKQE YQLLKDNLVR SYNKALKKNA PYSIFAIKNG DATA SEQUENCE PKSHIGRHLM TSFLSMKGLT ELTNVVGNWS DKRASAVART TYTHQITAIP DATA SEQUENCE DHYFALVSRY YAYDPISKEM IALKDETNPI EEWQHIEQXX XXXXXSIRYP DATA SEQUENCE AWNGIISQEV LDYLSSYINR RI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.337 177.300 0.062 0.000 1.155 2 P CA 0.000 63.144 63.100 0.074 0.000 0.800 2 P CB 0.000 31.750 31.700 0.084 0.000 0.726 3 Q N 0.291 120.136 119.800 0.075 0.000 2.173 3 Q HA -0.272 4.068 4.340 0.000 0.000 0.208 3 Q C 1.449 177.435 176.000 -0.023 0.000 0.989 3 Q CA 1.507 57.335 55.803 0.042 0.000 0.872 3 Q CB -0.468 28.328 28.738 0.097 0.000 0.909 3 Q HN 0.464 nan 8.270 nan 0.000 0.420 4 F N 3.067 122.943 119.950 -0.124 0.000 2.091 4 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 4 F C 1.621 177.255 175.800 -0.277 0.000 1.103 4 F CA 2.050 59.838 58.000 -0.354 0.000 1.228 4 F CB -0.389 38.432 39.000 -0.297 0.000 0.984 4 F HN 0.065 nan 8.300 nan 0.000 0.477 5 D N 0.737 120.991 120.400 -0.243 0.000 2.116 5 D HA -0.243 4.397 4.640 0.000 0.000 0.193 5 D C 2.505 178.611 176.300 -0.324 0.000 0.998 5 D CA 2.146 55.969 54.000 -0.295 0.000 0.836 5 D CB -0.471 40.272 40.800 -0.095 0.000 0.951 5 D HN 0.391 nan 8.370 nan 0.000 0.449 6 I N 0.588 121.020 120.570 -0.230 0.000 2.127 6 I HA -0.292 3.878 4.170 0.000 0.000 0.241 6 I C 2.307 178.250 176.117 -0.291 0.000 1.075 6 I CA 0.684 61.864 61.300 -0.201 0.000 1.334 6 I CB -0.265 37.660 38.000 -0.125 0.000 1.040 6 I HN -0.026 nan 8.210 nan 0.000 0.405 7 L N 0.453 121.446 121.223 -0.384 0.000 1.978 7 L HA -0.309 4.031 4.340 0.000 0.000 0.218 7 L C 2.742 179.282 176.870 -0.549 0.000 1.075 7 L CA 1.887 56.430 54.840 -0.495 0.000 0.767 7 L CB -1.384 40.295 42.059 -0.632 0.000 0.890 7 L HN 0.380 nan 8.230 nan 0.000 0.434 8 C N -0.690 118.212 119.300 -0.663 0.000 2.392 8 C HA -0.262 4.199 4.460 0.000 0.000 0.276 8 C C 2.757 177.539 174.990 -0.346 0.000 1.212 8 C CA 1.137 59.829 59.018 -0.543 0.000 1.791 8 C CB -1.033 26.352 27.740 -0.592 0.000 2.063 8 C HN 0.495 nan 8.230 nan 0.000 0.481 9 K N -0.838 119.383 120.400 -0.298 0.000 2.116 9 K HA -0.031 4.289 4.320 0.000 0.000 0.203 9 K C 0.846 177.335 176.600 -0.184 0.000 1.052 9 K CA 0.591 56.757 56.287 -0.202 0.000 0.952 9 K CB -0.283 32.120 32.500 -0.163 0.000 0.729 9 K HN 0.392 nan 8.250 nan 0.000 0.446 10 T N 4.001 118.422 114.554 -0.221 0.000 2.902 10 T HA 0.064 4.414 4.350 0.000 0.000 0.301 10 T C -2.433 172.157 174.700 -0.183 0.000 1.012 10 T CA -0.909 61.078 62.100 -0.188 0.000 1.151 10 T CB 0.743 69.484 68.868 -0.212 0.000 0.946 10 T HN -0.047 nan 8.240 nan 0.000 0.542 11 P HA 0.189 nan 4.420 nan 0.000 0.275 11 P C -1.890 175.372 177.300 -0.062 0.000 1.228 11 P CA -1.522 61.530 63.100 -0.080 0.000 0.786 11 P CB 0.341 32.012 31.700 -0.048 0.000 0.927 12 P HA -0.250 nan 4.420 nan 0.000 0.212 12 P C 1.399 178.728 177.300 0.048 0.000 1.178 12 P CA 2.084 65.217 63.100 0.056 0.000 0.915 12 P CB -0.207 31.544 31.700 0.085 0.000 0.788 13 K N -0.414 120.005 120.400 0.031 0.000 2.103 13 K HA -0.105 4.215 4.320 0.000 0.000 0.207 13 K C 1.757 178.373 176.600 0.026 0.000 1.048 13 K CA 1.650 57.955 56.287 0.030 0.000 0.930 13 K CB -1.421 31.091 32.500 0.020 0.000 0.716 13 K HN -0.038 nan 8.250 nan 0.000 0.444 14 V N 1.082 121.002 119.914 0.009 0.000 2.594 14 V HA -0.193 3.927 4.120 0.000 0.000 0.253 14 V C 2.150 178.252 176.094 0.013 0.000 1.069 14 V CA 1.202 63.504 62.300 0.003 0.000 1.082 14 V CB -0.400 31.411 31.823 -0.021 0.000 0.680 14 V HN 0.272 nan 8.190 nan 0.000 0.469 15 L N 0.284 121.515 121.223 0.013 0.000 2.145 15 L HA 0.036 4.376 4.340 0.000 0.000 0.201 15 L C 2.533 179.455 176.870 0.087 0.000 1.075 15 L CA 1.922 56.779 54.840 0.029 0.000 0.773 15 L CB -0.485 41.567 42.059 -0.010 0.000 0.936 15 L HN 0.327 nan 8.230 nan 0.000 0.451 16 V N -1.998 117.965 119.914 0.082 0.000 2.688 16 V HA -0.244 3.876 4.120 0.000 0.000 0.256 16 V C 2.556 178.728 176.094 0.131 0.000 1.084 16 V CA 1.856 64.216 62.300 0.100 0.000 1.103 16 V CB -0.990 30.872 31.823 0.065 0.000 0.688 16 V HN 0.487 nan 8.190 nan 0.000 0.480 17 R N 0.217 120.775 120.500 0.097 0.000 2.060 17 R HA -0.114 4.226 4.340 0.000 0.000 0.225 17 R C 2.597 178.964 176.300 0.113 0.000 1.155 17 R CA 1.913 58.064 56.100 0.085 0.000 0.930 17 R CB -0.518 29.814 30.300 0.054 0.000 0.829 17 R HN 0.623 nan 8.270 nan 0.000 0.433 18 Q N -0.367 119.499 119.800 0.109 0.000 2.197 18 Q HA -0.256 4.084 4.340 0.000 0.000 0.211 18 Q C 1.944 178.058 176.000 0.190 0.000 0.993 18 Q CA 2.190 58.064 55.803 0.119 0.000 0.883 18 Q CB -0.330 28.467 28.738 0.099 0.000 0.916 18 Q HN 0.402 nan 8.270 nan 0.000 0.418 19 F N 0.355 120.345 119.950 0.066 0.000 2.134 19 F HA -0.195 4.332 4.527 0.001 0.000 0.299 19 F C 1.908 177.805 175.800 0.162 0.000 1.097 19 F CA 0.927 58.994 58.000 0.113 0.000 1.264 19 F CB 0.219 39.248 39.000 0.049 0.000 1.001 19 F HN -0.170 nan 8.300 nan 0.000 0.479 20 V N -0.170 119.802 119.914 0.095 0.000 2.970 20 V HA -0.193 3.927 4.120 0.000 0.000 0.260 20 V C 1.522 177.663 176.094 0.078 0.000 1.100 20 V CA 1.488 63.775 62.300 -0.023 0.000 1.122 20 V CB -0.639 31.189 31.823 0.008 0.000 0.721 20 V HN 0.319 nan 8.190 nan 0.000 0.483 21 E N 0.053 120.306 120.200 0.089 0.000 2.494 21 E HA 0.019 4.369 4.350 0.000 0.000 0.193 21 E C 1.732 178.348 176.600 0.026 0.000 1.074 21 E CA 0.034 56.471 56.400 0.061 0.000 0.867 21 E CB 0.102 29.832 29.700 0.049 0.000 0.924 21 E HN 0.589 nan 8.360 nan 0.000 0.502 22 R N -0.995 119.521 120.500 0.026 0.000 2.437 22 R HA 0.145 4.485 4.340 0.000 0.000 0.257 22 R C 0.631 176.632 176.300 -0.498 0.000 0.927 22 R CA 0.052 56.017 56.100 -0.225 0.000 1.078 22 R CB 0.453 30.549 30.300 -0.341 0.000 1.161 22 R HN 0.064 nan 8.270 nan 0.000 0.529 23 F N 0.666 120.457 119.950 -0.264 0.000 2.727 23 F HA 0.144 4.672 4.527 0.001 0.000 0.302 23 F C 1.948 177.754 175.800 0.009 0.000 1.107 23 F CA -0.072 57.794 58.000 -0.223 0.000 1.277 23 F CB 0.321 39.052 39.000 -0.449 0.000 1.079 23 F HN 0.014 nan 8.300 nan 0.000 0.594 24 E N 0.433 120.718 120.200 0.142 0.000 2.299 24 E HA -0.066 4.284 4.350 0.000 0.000 0.193 24 E C 1.307 177.944 176.600 0.061 0.000 0.998 24 E CA 0.431 56.897 56.400 0.109 0.000 0.851 24 E CB -0.028 29.719 29.700 0.077 0.000 0.795 24 E HN 0.064 nan 8.360 nan 0.000 0.492 25 R N 1.549 122.059 120.500 0.017 0.000 3.135 25 R HA 0.272 4.612 4.340 0.000 0.000 0.343 25 R C -2.581 173.684 176.300 -0.058 0.000 1.227 25 R CA -2.742 53.349 56.100 -0.014 0.000 1.227 25 R CB 0.076 30.361 30.300 -0.025 0.000 1.436 25 R HN -0.030 nan 8.270 nan 0.000 0.595 26 P HA -0.069 nan 4.420 nan 0.000 0.253 26 P C -1.056 176.184 177.300 -0.100 0.000 1.159 26 P CA 0.822 63.893 63.100 -0.048 0.000 0.779 26 P CB 0.497 32.243 31.700 0.077 0.000 0.745 27 S N 1.490 117.071 115.700 -0.199 0.000 2.625 27 S HA 0.631 5.101 4.470 0.000 0.000 0.271 27 S C 0.828 175.302 174.600 -0.210 0.000 1.161 27 S CA -0.382 57.730 58.200 -0.148 0.000 0.820 27 S CB 1.557 64.703 63.200 -0.090 0.000 1.137 27 S HN 0.297 nan 8.310 nan 0.000 0.470 28 G N -0.587 108.195 108.800 -0.029 0.000 3.042 28 G HA2 0.257 4.217 3.960 0.000 0.000 0.212 28 G HA3 0.257 4.217 3.960 0.000 0.000 0.212 28 G C 0.496 175.479 174.900 0.139 0.000 1.166 28 G CA -0.125 45.078 45.100 0.173 0.000 0.767 28 G HN 0.751 nan 8.290 nan 0.000 0.546 29 E N -0.263 119.955 120.200 0.030 0.000 2.290 29 E HA 0.098 4.448 4.350 0.000 0.000 0.199 29 E C 1.929 178.527 176.600 -0.004 0.000 0.912 29 E CA 0.027 56.445 56.400 0.029 0.000 0.924 29 E CB 0.278 29.989 29.700 0.017 0.000 0.901 29 E HN 0.265 nan 8.360 nan 0.000 0.487 30 K N 0.847 121.208 120.400 -0.065 0.000 2.186 30 K HA 0.020 4.340 4.320 0.000 0.000 0.202 30 K C 1.914 178.431 176.600 -0.139 0.000 1.052 30 K CA 0.449 56.681 56.287 -0.092 0.000 0.965 30 K CB 0.356 32.781 32.500 -0.125 0.000 0.746 30 K HN -0.007 nan 8.250 nan 0.000 0.457 31 I N 1.012 121.446 120.570 -0.226 0.000 2.480 31 I HA -0.060 4.111 4.170 0.000 0.000 0.251 31 I C 2.041 178.179 176.117 0.035 0.000 1.124 31 I CA 0.777 61.913 61.300 -0.274 0.000 1.444 31 I CB -0.922 36.696 38.000 -0.636 0.000 1.098 31 I HN 0.075 nan 8.210 nan 0.000 0.428 32 A N 0.267 123.186 122.820 0.165 0.000 2.264 32 A HA 0.054 4.374 4.320 0.000 0.000 0.207 32 A C 1.904 179.559 177.584 0.119 0.000 1.196 32 A CA 0.767 52.934 52.037 0.217 0.000 0.778 32 A CB -0.569 18.569 19.000 0.231 0.000 0.779 32 A HN 0.463 nan 8.150 nan 0.000 0.483 33 L N -1.618 119.656 121.223 0.086 0.000 2.920 33 L HA 0.054 4.394 4.340 0.000 0.000 0.257 33 L C 1.735 178.660 176.870 0.091 0.000 1.150 33 L CA 0.258 55.143 54.840 0.076 0.000 0.959 33 L CB 0.265 42.358 42.059 0.056 0.000 1.321 33 L HN 0.568 nan 8.230 nan 0.000 0.555 34 C N -0.663 118.705 119.300 0.114 0.000 2.536 34 C HA 0.360 4.821 4.460 0.000 0.000 0.285 34 C C 2.610 177.689 174.990 0.148 0.000 1.371 34 C CA -0.206 58.920 59.018 0.182 0.000 1.675 34 C CB -1.285 26.645 27.740 0.318 0.000 1.689 34 C HN 0.434 nan 8.230 nan 0.000 0.589 35 A N 1.980 124.858 122.820 0.097 0.000 1.896 35 A HA -0.053 4.267 4.320 0.000 0.000 0.220 35 A C 2.630 180.244 177.584 0.049 0.000 1.206 35 A CA 2.836 54.899 52.037 0.044 0.000 0.647 35 A CB -1.337 17.689 19.000 0.043 0.000 0.828 35 A HN 1.132 nan 8.150 nan 0.000 0.455 36 A N -0.836 122.056 122.820 0.119 0.000 1.930 36 A HA -0.118 4.202 4.320 0.000 0.000 0.217 36 A C 1.928 179.642 177.584 0.216 0.000 1.175 36 A CA 1.614 53.793 52.037 0.236 0.000 0.627 36 A CB -0.479 18.686 19.000 0.276 0.000 0.815 36 A HN 0.672 nan 8.150 nan 0.000 0.443 37 E N -0.713 119.558 120.200 0.118 0.000 2.072 37 E HA -0.141 4.209 4.350 0.000 0.000 0.190 37 E C 1.900 178.435 176.600 -0.110 0.000 0.982 37 E CA 0.977 57.404 56.400 0.045 0.000 0.803 37 E CB -0.239 29.504 29.700 0.071 0.000 0.755 37 E HN 0.444 nan 8.360 nan 0.000 0.453 38 L N 1.238 122.383 121.223 -0.130 0.000 2.042 38 L HA -0.200 4.140 4.340 0.000 0.000 0.210 38 L C 2.136 178.853 176.870 -0.255 0.000 1.076 38 L CA 1.914 56.579 54.840 -0.291 0.000 0.749 38 L CB -0.784 41.136 42.059 -0.231 0.000 0.893 38 L HN 0.075 nan 8.230 nan 0.000 0.432 39 T N -1.532 112.973 114.554 -0.081 0.000 2.588 39 T HA -0.284 4.066 4.350 0.000 0.000 0.261 39 T C 1.664 176.467 174.700 0.173 0.000 1.069 39 T CA 1.895 64.032 62.100 0.062 0.000 1.172 39 T CB -0.758 68.202 68.868 0.154 0.000 0.863 39 T HN 0.460 nan 8.240 nan 0.000 0.408 40 Y N 1.885 122.272 120.300 0.146 0.000 2.181 40 Y HA -0.205 4.346 4.550 0.001 0.000 0.284 40 Y C 1.989 177.911 175.900 0.037 0.000 1.179 40 Y CA 1.188 59.351 58.100 0.104 0.000 1.179 40 Y CB -0.628 37.844 38.460 0.021 0.000 0.973 40 Y HN 0.165 nan 8.280 nan 0.000 0.519 41 L N -1.551 119.599 121.223 -0.121 0.000 1.973 41 L HA -0.295 4.045 4.340 0.000 0.000 0.208 41 L C 2.684 179.431 176.870 -0.204 0.000 1.073 41 L CA 1.469 56.151 54.840 -0.262 0.000 0.746 41 L CB -1.197 40.605 42.059 -0.429 0.000 0.891 41 L HN 0.266 nan 8.230 nan 0.000 0.433 42 C N -0.778 118.388 119.300 -0.223 0.000 2.375 42 C HA -0.269 4.191 4.460 0.000 0.000 0.274 42 C C 2.583 177.573 174.990 0.000 0.000 1.190 42 C CA 0.629 59.501 59.018 -0.243 0.000 1.775 42 C CB -1.279 26.035 27.740 -0.710 0.000 2.067 42 C HN 0.755 nan 8.230 nan 0.000 0.463 43 W N 1.387 122.666 121.300 -0.035 0.000 2.322 43 W HA -0.167 4.494 4.660 0.002 0.000 0.326 43 W C 2.244 178.784 176.519 0.036 0.000 1.224 43 W CA 1.649 59.044 57.345 0.084 0.000 1.257 43 W CB -0.841 28.597 29.460 -0.036 0.000 1.174 43 W HN 0.222 nan 8.180 nan 0.000 0.460 44 M N 0.594 120.293 119.600 0.165 0.000 2.255 44 M HA -0.249 4.231 4.480 0.000 0.000 0.259 44 M C 1.975 178.256 176.300 -0.031 0.000 1.071 44 M CA 1.478 56.795 55.300 0.029 0.000 1.074 44 M CB -1.698 30.799 32.600 -0.172 0.000 1.384 44 M HN 0.152 nan 8.290 nan 0.000 0.415 45 I N -0.034 120.508 120.570 -0.047 0.000 2.133 45 I HA -0.265 3.905 4.170 0.000 0.000 0.238 45 I C 2.467 178.551 176.117 -0.054 0.000 1.074 45 I CA 1.959 63.225 61.300 -0.057 0.000 1.342 45 I CB -0.779 37.176 38.000 -0.075 0.000 1.053 45 I HN 0.367 nan 8.210 nan 0.000 0.404 46 T N -2.762 111.771 114.554 -0.035 0.000 3.023 46 T HA -0.113 4.237 4.350 0.000 0.000 0.266 46 T C 1.282 175.796 174.700 -0.310 0.000 1.093 46 T CA 1.020 63.046 62.100 -0.123 0.000 1.129 46 T CB -0.443 68.373 68.868 -0.087 0.000 0.899 46 T HN 0.348 nan 8.240 nan 0.000 0.491 47 H N 0.861 119.728 119.070 -0.338 0.000 2.520 47 H HA 0.400 4.957 4.556 0.001 0.000 0.284 47 H C 0.684 175.905 175.328 -0.178 0.000 1.037 47 H CA -0.534 55.296 56.048 -0.364 0.000 1.168 47 H CB -0.263 29.059 29.762 -0.733 0.000 1.497 47 H HN 0.361 nan 8.280 nan 0.000 0.547 48 N N 0.836 119.509 118.700 -0.045 0.000 2.738 48 N HA -0.193 4.547 4.740 0.000 0.000 0.249 48 N C 0.892 176.413 175.510 0.018 0.000 1.047 48 N CA 0.996 54.034 53.050 -0.020 0.000 0.707 48 N CB -1.252 37.218 38.487 -0.028 0.000 0.937 48 N HN 0.720 nan 8.380 nan 0.000 0.545 49 G N -1.077 107.742 108.800 0.032 0.000 2.221 49 G HA2 -0.295 3.666 3.960 0.000 0.000 0.265 49 G HA3 -0.295 3.666 3.960 0.000 0.000 0.265 49 G C 0.243 175.213 174.900 0.117 0.000 1.041 49 G CA 0.592 45.726 45.100 0.058 0.000 0.807 49 G HN 0.650 nan 8.290 nan 0.000 0.502 50 T N 0.771 115.439 114.554 0.190 0.000 2.882 50 T HA 0.660 5.010 4.350 0.000 0.000 0.287 50 T C 1.085 176.028 174.700 0.406 0.000 0.992 50 T CA 0.408 62.660 62.100 0.255 0.000 1.076 50 T CB 1.355 70.376 68.868 0.254 0.000 0.961 50 T HN 1.360 nan 8.240 nan 0.000 0.490 51 A N 3.159 126.123 122.820 0.240 0.000 2.521 51 A HA 0.438 4.758 4.320 0.000 0.000 0.237 51 A C 0.101 177.702 177.584 0.027 0.000 1.087 51 A CA -0.111 52.003 52.037 0.129 0.000 0.777 51 A CB -0.078 18.963 19.000 0.069 0.000 1.035 51 A HN 0.875 nan 8.150 nan 0.000 0.510 52 I N -0.466 119.912 120.570 -0.321 0.000 2.647 52 I HA 0.392 4.562 4.170 0.000 0.000 0.295 52 I C -0.297 175.573 176.117 -0.412 0.000 1.078 52 I CA -0.771 60.017 61.300 -0.853 0.000 1.048 52 I CB 1.675 38.776 38.000 -1.498 0.000 1.239 52 I HN 0.707 nan 8.210 nan 0.000 0.421 53 K N 5.916 126.059 120.400 -0.429 0.000 2.202 53 K HA 0.247 4.568 4.320 0.000 0.000 0.264 53 K C 0.779 177.122 176.600 -0.428 0.000 1.010 53 K CA -0.484 55.632 56.287 -0.284 0.000 0.940 53 K CB 1.178 33.548 32.500 -0.216 0.000 0.983 53 K HN 0.599 nan 8.250 nan 0.000 0.475 54 R N 1.689 121.873 120.500 -0.528 0.000 2.113 54 R HA -0.261 4.080 4.340 0.000 0.000 0.231 54 R C 2.009 177.963 176.300 -0.576 0.000 1.129 54 R CA 2.271 57.750 56.100 -1.034 0.000 0.915 54 R CB -0.529 29.383 30.300 -0.646 0.000 0.837 54 R HN 0.820 nan 8.270 nan 0.000 0.430 55 A N -0.213 122.409 122.820 -0.329 0.000 1.940 55 A HA -0.152 4.168 4.320 0.000 0.000 0.219 55 A C 2.230 179.683 177.584 -0.220 0.000 1.176 55 A CA 2.159 54.072 52.037 -0.207 0.000 0.631 55 A CB -0.903 18.017 19.000 -0.132 0.000 0.814 55 A HN 0.557 nan 8.150 nan 0.000 0.446 56 T N -0.915 113.466 114.554 -0.288 0.000 2.833 56 T HA -0.093 4.257 4.350 0.000 0.000 0.269 56 T C 1.518 175.912 174.700 -0.509 0.000 1.054 56 T CA 1.461 63.320 62.100 -0.402 0.000 1.135 56 T CB -0.365 68.222 68.868 -0.470 0.000 0.869 56 T HN 0.565 nan 8.240 nan 0.000 0.466 57 F N 1.901 121.531 119.950 -0.533 0.000 2.060 57 F HA 0.001 4.528 4.527 -0.000 0.000 0.295 57 F C 2.195 177.885 175.800 -0.182 0.000 1.120 57 F CA 1.320 59.094 58.000 -0.378 0.000 1.205 57 F CB -0.427 38.355 39.000 -0.364 0.000 0.986 57 F HN -0.024 nan 8.300 nan 0.000 0.470 58 M N -0.133 119.286 119.600 -0.303 0.000 2.337 58 M HA -0.220 4.261 4.480 0.000 0.000 0.261 58 M C 2.404 178.561 176.300 -0.240 0.000 1.067 58 M CA 1.617 56.735 55.300 -0.303 0.000 1.074 58 M CB -0.715 31.855 32.600 -0.050 0.000 1.395 58 M HN 0.392 nan 8.290 nan 0.000 0.431 59 S N -0.274 115.326 115.700 -0.167 0.000 2.348 59 S HA -0.098 4.372 4.470 0.000 0.000 0.219 59 S C 1.761 176.369 174.600 0.013 0.000 1.033 59 S CA 0.856 59.029 58.200 -0.045 0.000 0.974 59 S CB -0.156 63.060 63.200 0.027 0.000 0.868 59 S HN 0.404 nan 8.310 nan 0.000 0.459 60 Y N 2.840 122.986 120.300 -0.258 0.000 2.274 60 Y HA 0.010 4.560 4.550 -0.000 0.000 0.290 60 Y C 2.601 178.369 175.900 -0.220 0.000 1.145 60 Y CA 0.573 58.544 58.100 -0.215 0.000 1.203 60 Y CB -1.075 37.335 38.460 -0.083 0.000 0.984 60 Y HN 0.421 nan 8.280 nan 0.000 0.533 61 N N -0.014 118.539 118.700 -0.246 0.000 2.080 61 N HA -0.157 4.583 4.740 0.000 0.000 0.189 61 N C 1.536 176.953 175.510 -0.155 0.000 1.036 61 N CA 2.120 54.976 53.050 -0.323 0.000 0.846 61 N CB -0.212 37.879 38.487 -0.662 0.000 1.015 61 N HN 0.258 nan 8.380 nan 0.000 0.423 62 T N 1.927 116.398 114.554 -0.139 0.000 2.737 62 T HA -0.105 4.245 4.350 0.000 0.000 0.269 62 T C 2.057 176.722 174.700 -0.059 0.000 1.040 62 T CA 1.109 63.165 62.100 -0.073 0.000 1.142 62 T CB -0.123 68.712 68.868 -0.055 0.000 0.861 62 T HN 0.264 nan 8.240 nan 0.000 0.456 63 I N 0.293 120.800 120.570 -0.106 0.000 2.163 63 I HA -0.124 4.046 4.170 0.000 0.000 0.240 63 I C 2.322 178.434 176.117 -0.007 0.000 1.081 63 I CA 1.288 62.513 61.300 -0.127 0.000 1.353 63 I CB -0.370 37.415 38.000 -0.359 0.000 1.054 63 I HN 0.222 nan 8.210 nan 0.000 0.407 64 I N 0.311 120.888 120.570 0.011 0.000 2.127 64 I HA -0.343 3.827 4.170 0.000 0.000 0.241 64 I C 2.691 178.839 176.117 0.051 0.000 1.075 64 I CA 1.447 62.775 61.300 0.047 0.000 1.334 64 I CB -0.483 37.462 38.000 -0.092 0.000 1.040 64 I HN 0.197 nan 8.210 nan 0.000 0.405 65 S N 1.359 117.068 115.700 0.015 0.000 2.407 65 S HA -0.274 4.197 4.470 0.000 0.000 0.244 65 S C 1.628 176.259 174.600 0.052 0.000 1.077 65 S CA 2.228 60.446 58.200 0.030 0.000 1.159 65 S CB -0.675 62.535 63.200 0.017 0.000 1.045 65 S HN 0.490 nan 8.310 nan 0.000 0.438 66 N N 1.207 119.942 118.700 0.059 0.000 2.331 66 N HA -0.009 4.732 4.740 0.000 0.000 0.180 66 N C 1.489 177.063 175.510 0.107 0.000 1.019 66 N CA 1.207 54.303 53.050 0.077 0.000 0.881 66 N CB -0.433 38.103 38.487 0.081 0.000 0.972 66 N HN 0.610 nan 8.380 nan 0.000 0.435 67 S N -0.312 115.470 115.700 0.138 0.000 2.597 67 S HA 0.200 4.671 4.470 0.000 0.000 0.224 67 S C 0.435 175.163 174.600 0.214 0.000 0.955 67 S CA -0.574 57.734 58.200 0.180 0.000 0.933 67 S CB -0.245 63.088 63.200 0.222 0.000 0.788 67 S HN 0.100 nan 8.310 nan 0.000 0.488 68 L N 3.690 125.016 121.223 0.171 0.000 2.360 68 L HA 0.553 4.894 4.340 0.000 0.000 0.276 68 L C -0.324 176.593 176.870 0.078 0.000 1.121 68 L CA 0.393 55.341 54.840 0.180 0.000 0.845 68 L CB 0.737 42.871 42.059 0.124 0.000 1.143 68 L HN 0.383 nan 8.230 nan 0.000 0.452 69 S N 4.681 120.447 115.700 0.111 0.000 2.652 69 S HA 0.582 5.053 4.470 0.000 0.000 0.273 69 S C -0.873 173.793 174.600 0.110 0.000 1.172 69 S CA -0.848 57.338 58.200 -0.024 0.000 1.009 69 S CB 0.246 63.460 63.200 0.022 0.000 1.094 69 S HN 0.539 nan 8.310 nan 0.000 0.471 70 F N -0.066 119.988 119.950 0.174 0.000 2.508 70 F HA 0.719 5.246 4.527 0.000 0.000 0.325 70 F C -0.127 175.771 175.800 0.163 0.000 1.090 70 F CA -1.578 56.554 58.000 0.221 0.000 0.945 70 F CB 0.634 39.791 39.000 0.262 0.000 1.156 70 F HN 0.514 nan 8.300 nan 0.000 0.463 71 D N 3.856 124.513 120.400 0.429 0.000 2.358 71 D HA 0.077 4.717 4.640 0.000 0.000 0.258 71 D C 1.594 178.025 176.300 0.217 0.000 1.223 71 D CA 0.014 54.146 54.000 0.221 0.000 0.886 71 D CB 0.801 41.640 40.800 0.065 0.000 1.120 71 D HN 0.491 nan 8.370 nan 0.000 0.482 72 I N 3.770 124.464 120.570 0.207 0.000 2.103 72 I HA -0.326 3.844 4.170 0.000 0.000 0.241 72 I C 1.875 178.007 176.117 0.025 0.000 1.036 72 I CA 1.693 63.091 61.300 0.162 0.000 1.300 72 I CB -1.101 36.960 38.000 0.102 0.000 1.010 72 I HN 0.509 nan 8.210 nan 0.000 0.406 73 V N -4.501 115.386 119.914 -0.045 0.000 3.440 73 V HA 0.295 4.415 4.120 0.000 0.000 0.301 73 V C 0.916 176.898 176.094 -0.187 0.000 1.555 73 V CA 0.034 62.260 62.300 -0.125 0.000 1.095 73 V CB -0.674 31.105 31.823 -0.074 0.000 0.936 73 V HN 0.330 nan 8.190 nan 0.000 0.452 74 N N 1.471 120.062 118.700 -0.181 0.000 2.230 74 N HA 0.209 4.949 4.740 0.000 0.000 0.202 74 N C -0.578 174.751 175.510 -0.301 0.000 1.119 74 N CA -0.285 52.650 53.050 -0.191 0.000 0.851 74 N CB 0.074 38.498 38.487 -0.106 0.000 0.990 74 N HN 0.461 nan 8.380 nan 0.000 0.497 75 K N 0.766 120.849 120.400 -0.529 0.000 6.527 75 K HA -0.175 4.145 4.320 0.000 0.000 0.707 75 K C -1.468 174.925 176.600 -0.346 0.000 2.023 75 K CA 0.643 56.399 56.287 -0.885 0.000 1.629 75 K CB -1.329 30.605 32.500 -0.943 0.000 1.835 75 K HN 0.420 nan 8.250 nan 0.000 0.314 76 S N 1.377 117.076 115.700 -0.003 0.000 2.727 76 S HA 0.610 5.080 4.470 0.000 0.000 0.275 76 S C -1.595 173.235 174.600 0.384 0.000 0.995 76 S CA -1.353 56.943 58.200 0.159 0.000 0.893 76 S CB 1.433 64.668 63.200 0.060 0.000 1.135 76 S HN 0.524 nan 8.310 nan 0.000 0.460 77 L N 0.561 121.972 121.223 0.314 0.000 2.434 77 L HA 0.675 5.016 4.340 0.000 0.000 0.260 77 L C -1.587 175.502 176.870 0.366 0.000 0.983 77 L CA -0.394 54.724 54.840 0.464 0.000 0.820 77 L CB 2.128 44.592 42.059 0.676 0.000 1.361 77 L HN 0.960 nan 8.230 nan 0.000 0.410 78 Q N 3.799 123.806 119.800 0.345 0.000 2.359 78 Q HA 0.707 5.047 4.340 0.000 0.000 0.274 78 Q C -1.739 174.442 176.000 0.301 0.000 1.074 78 Q CA -0.632 55.275 55.803 0.174 0.000 0.810 78 Q CB 3.143 31.951 28.738 0.116 0.000 1.342 78 Q HN 0.486 nan 8.270 nan 0.000 0.427 79 F N -2.171 117.867 119.950 0.147 0.000 2.769 79 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 79 F C -1.796 174.075 175.800 0.117 0.000 1.146 79 F CA -1.322 56.754 58.000 0.127 0.000 0.934 79 F CB 0.921 40.004 39.000 0.137 0.000 1.283 79 F HN 0.181 nan 8.300 nan 0.000 0.443 80 K N 1.326 121.929 120.400 0.339 0.000 2.172 80 K HA 0.566 4.886 4.320 0.000 0.000 0.276 80 K C -2.006 174.786 176.600 0.321 0.000 1.013 80 K CA -0.831 55.586 56.287 0.217 0.000 0.913 80 K CB 1.684 34.295 32.500 0.186 0.000 1.055 80 K HN 0.724 nan 8.250 nan 0.000 0.461 81 Y N 1.150 121.467 120.300 0.029 0.000 2.390 81 Y HA 0.107 4.657 4.550 -0.000 0.000 0.324 81 Y C -1.132 174.688 175.900 -0.134 0.000 1.151 81 Y CA -0.905 57.171 58.100 -0.040 0.000 1.053 81 Y CB 1.251 39.830 38.460 0.197 0.000 1.277 81 Y HN 0.418 nan 8.280 nan 0.000 0.432 82 K N 5.260 125.154 120.400 -0.844 0.000 2.046 82 K HA 0.196 4.516 4.320 0.000 0.000 0.248 82 K C -0.815 175.592 176.600 -0.322 0.000 1.123 82 K CA 0.660 56.614 56.287 -0.556 0.000 1.145 82 K CB -0.311 31.781 32.500 -0.680 0.000 1.028 82 K HN 0.600 nan 8.250 nan 0.000 0.354 83 T N 1.281 115.782 114.554 -0.088 0.000 2.923 83 T HA 0.161 4.512 4.350 0.000 0.000 0.311 83 T C 0.098 174.801 174.700 0.006 0.000 1.183 83 T CA -0.841 61.270 62.100 0.018 0.000 1.020 83 T CB 1.866 70.833 68.868 0.164 0.000 1.165 83 T HN 0.266 nan 8.240 nan 0.000 0.482 84 Q N 0.706 120.503 119.800 -0.005 0.000 2.198 84 Q HA 0.239 4.579 4.340 0.000 0.000 0.209 84 Q C -0.185 175.810 176.000 -0.008 0.000 0.848 84 Q CA 0.272 56.071 55.803 -0.007 0.000 0.974 84 Q CB 0.513 29.243 28.738 -0.013 0.000 1.115 84 Q HN 0.516 nan 8.270 nan 0.000 0.494 85 K N -0.120 120.278 120.400 -0.003 0.000 3.084 85 K HA 0.417 4.737 4.320 0.000 0.000 0.172 85 K C 0.524 177.129 176.600 0.009 0.000 1.078 85 K CA -0.130 56.153 56.287 -0.007 0.000 0.875 85 K CB 1.038 33.520 32.500 -0.030 0.000 1.064 85 K HN -0.039 nan 8.250 nan 0.000 0.597 86 A N 0.442 123.270 122.820 0.012 0.000 1.933 86 A HA -0.137 4.184 4.320 0.000 0.000 0.218 86 A C 1.972 179.560 177.584 0.006 0.000 1.175 86 A CA 1.863 53.907 52.037 0.010 0.000 0.628 86 A CB -0.437 18.563 19.000 0.000 0.000 0.814 86 A HN 0.402 nan 8.150 nan 0.000 0.444 87 T N 0.758 115.316 114.554 0.007 0.000 2.516 87 T HA -0.220 4.130 4.350 0.000 0.000 0.261 87 T C 1.800 176.504 174.700 0.008 0.000 1.130 87 T CA 1.916 64.022 62.100 0.010 0.000 1.193 87 T CB -0.554 68.319 68.868 0.007 0.000 0.864 87 T HN 0.436 nan 8.240 nan 0.000 0.410 88 I N 0.643 121.212 120.570 -0.002 0.000 2.208 88 I HA -0.152 4.018 4.170 0.000 0.000 0.245 88 I C 2.380 178.489 176.117 -0.013 0.000 1.097 88 I CA 0.917 62.212 61.300 -0.008 0.000 1.363 88 I CB -0.431 37.557 38.000 -0.020 0.000 1.051 88 I HN 0.151 nan 8.210 nan 0.000 0.413 89 L N 0.745 121.959 121.223 -0.015 0.000 2.265 89 L HA -0.182 4.158 4.340 0.000 0.000 0.215 89 L C 2.420 179.268 176.870 -0.036 0.000 1.117 89 L CA 1.775 56.597 54.840 -0.030 0.000 0.782 89 L CB -0.578 41.471 42.059 -0.016 0.000 0.914 89 L HN 0.175 nan 8.230 nan 0.000 0.441 90 E N -0.039 120.161 120.200 -0.000 0.000 2.016 90 E HA -0.128 4.223 4.350 0.000 0.000 0.190 90 E C 2.251 178.882 176.600 0.051 0.000 0.985 90 E CA 1.272 57.698 56.400 0.043 0.000 0.802 90 E CB -0.719 29.021 29.700 0.067 0.000 0.762 90 E HN 0.557 nan 8.360 nan 0.000 0.448 91 A N 1.320 124.163 122.820 0.037 0.000 1.986 91 A HA -0.197 4.123 4.320 0.000 0.000 0.220 91 A C 2.495 180.091 177.584 0.019 0.000 1.171 91 A CA 2.026 54.085 52.037 0.037 0.000 0.640 91 A CB -0.500 18.513 19.000 0.023 0.000 0.811 91 A HN 0.162 nan 8.150 nan 0.000 0.451 92 S N -0.473 115.219 115.700 -0.013 0.000 2.336 92 S HA 0.003 4.473 4.470 0.000 0.000 0.216 92 S C 1.815 176.374 174.600 -0.068 0.000 1.032 92 S CA 1.173 59.351 58.200 -0.037 0.000 0.973 92 S CB -0.441 62.726 63.200 -0.056 0.000 0.888 92 S HN 0.514 nan 8.310 nan 0.000 0.455 93 L N 1.325 122.461 121.223 -0.144 0.000 2.129 93 L HA -0.192 4.148 4.340 0.000 0.000 0.212 93 L C 2.454 179.212 176.870 -0.187 0.000 1.087 93 L CA 1.217 55.846 54.840 -0.352 0.000 0.757 93 L CB -0.424 41.206 42.059 -0.715 0.000 0.896 93 L HN 0.230 nan 8.230 nan 0.000 0.434 94 K N 1.140 121.591 120.400 0.085 0.000 2.002 94 K HA -0.162 4.158 4.320 0.000 0.000 0.209 94 K C 1.589 178.287 176.600 0.163 0.000 1.048 94 K CA 1.525 57.981 56.287 0.283 0.000 0.930 94 K CB -0.115 32.511 32.500 0.211 0.000 0.714 94 K HN 0.011 nan 8.250 nan 0.000 0.438 95 K N 0.540 120.987 120.400 0.078 0.000 2.795 95 K HA -0.036 4.284 4.320 0.000 0.000 0.223 95 K C 0.879 177.499 176.600 0.034 0.000 0.965 95 K CA 0.268 56.586 56.287 0.051 0.000 1.092 95 K CB -0.078 32.440 32.500 0.030 0.000 0.900 95 K HN 0.232 nan 8.250 nan 0.000 0.483 96 L N -0.869 120.376 121.223 0.037 0.000 2.666 96 L HA 0.160 4.500 4.340 0.000 0.000 0.184 96 L C 0.227 177.079 176.870 -0.030 0.000 1.092 96 L CA 0.180 55.024 54.840 0.006 0.000 0.857 96 L CB 0.563 42.624 42.059 0.003 0.000 1.281 96 L HN 0.040 nan 8.230 nan 0.000 0.489 97 I N 0.157 120.713 120.570 -0.024 0.000 2.954 97 I HA 0.222 4.392 4.170 0.000 0.000 0.312 97 I C -1.933 174.267 176.117 0.138 0.000 1.391 97 I CA -1.343 59.906 61.300 -0.087 0.000 0.906 97 I CB 0.732 38.364 38.000 -0.612 0.000 2.079 97 I HN -0.152 nan 8.210 nan 0.000 0.618 98 P HA -0.266 nan 4.420 nan 0.000 0.219 98 P C 1.515 178.915 177.300 0.167 0.000 1.145 98 P CA 1.239 64.432 63.100 0.156 0.000 0.813 98 P CB 0.259 32.020 31.700 0.101 0.000 0.771 99 A N -3.420 119.540 122.820 0.234 0.000 2.239 99 A HA -0.041 4.279 4.320 0.000 0.000 0.209 99 A C 0.318 177.987 177.584 0.142 0.000 1.171 99 A CA 0.590 52.752 52.037 0.209 0.000 0.768 99 A CB -0.763 18.397 19.000 0.266 0.000 0.790 99 A HN 0.171 nan 8.150 nan 0.000 0.478 100 W N -1.919 119.300 121.300 -0.135 0.000 2.850 100 W HA 0.625 5.285 4.660 0.000 0.000 0.349 100 W C -0.151 176.141 176.519 -0.378 0.000 1.133 100 W CA -0.872 56.290 57.345 -0.305 0.000 1.117 100 W CB 0.889 30.036 29.460 -0.522 0.000 1.442 100 W HN 0.024 nan 8.180 nan 0.000 0.575 101 E N 1.354 121.458 120.200 -0.159 0.000 2.437 101 E HA 0.400 4.751 4.350 0.000 0.000 0.238 101 E C -1.432 175.123 176.600 -0.076 0.000 0.969 101 E CA -0.439 55.912 56.400 -0.081 0.000 0.759 101 E CB -0.100 29.589 29.700 -0.019 0.000 1.283 101 E HN 0.126 nan 8.360 nan 0.000 0.416 102 F N 1.467 121.534 119.950 0.195 0.000 2.378 102 F HA 0.540 5.067 4.527 0.001 0.000 0.319 102 F C 0.907 176.742 175.800 0.060 0.000 1.155 102 F CA -0.379 57.721 58.000 0.168 0.000 1.157 102 F CB 1.218 40.324 39.000 0.176 0.000 1.252 102 F HN 0.235 nan 8.300 nan 0.000 0.550 103 T N 0.158 114.817 114.554 0.175 0.000 3.071 103 T HA 0.532 4.882 4.350 0.000 0.000 0.311 103 T C -1.064 173.513 174.700 -0.204 0.000 1.042 103 T CA -0.722 61.384 62.100 0.011 0.000 1.028 103 T CB 1.203 70.087 68.868 0.027 0.000 1.068 103 T HN 0.288 nan 8.240 nan 0.000 0.451 104 I N 3.750 124.200 120.570 -0.200 0.000 2.304 104 I HA 0.386 4.556 4.170 0.000 0.000 0.291 104 I C 0.087 176.110 176.117 -0.157 0.000 1.018 104 I CA -1.098 60.022 61.300 -0.300 0.000 1.260 104 I CB 0.740 38.640 38.000 -0.167 0.000 1.390 104 I HN 0.713 nan 8.210 nan 0.000 0.475 105 I N 8.465 128.942 120.570 -0.156 0.000 2.353 105 I HA 0.301 4.471 4.170 0.000 0.000 0.293 105 I C -2.028 174.052 176.117 -0.062 0.000 0.992 105 I CA -1.784 59.476 61.300 -0.067 0.000 1.268 105 I CB 1.302 39.290 38.000 -0.020 0.000 1.387 105 I HN 0.248 nan 8.210 nan 0.000 0.478 106 P HA -0.043 nan 4.420 nan 0.000 0.272 106 P C -1.422 175.715 177.300 -0.271 0.000 1.248 106 P CA 0.119 63.063 63.100 -0.260 0.000 0.799 106 P CB 0.321 31.744 31.700 -0.462 0.000 0.997 107 Y N 0.332 120.333 120.300 -0.499 0.000 2.329 107 Y HA 0.396 4.946 4.550 0.000 0.000 0.328 107 Y C -1.137 174.569 175.900 -0.323 0.000 0.992 107 Y CA -0.650 57.251 58.100 -0.330 0.000 1.151 107 Y CB 0.771 39.111 38.460 -0.199 0.000 1.150 107 Y HN 0.312 nan 8.280 nan 0.000 0.450 108 Y N 4.514 124.588 120.300 -0.377 0.000 2.696 108 Y HA 0.323 4.873 4.550 0.000 0.000 0.378 108 Y C 1.369 176.982 175.900 -0.478 0.000 1.012 108 Y CA -0.572 57.343 58.100 -0.309 0.000 1.396 108 Y CB 0.863 39.261 38.460 -0.103 0.000 1.415 108 Y HN 1.013 nan 8.280 nan 0.000 0.569 109 G N 1.621 109.994 108.800 -0.712 0.000 2.449 109 G HA2 -0.431 3.530 3.960 0.000 0.000 0.304 109 G HA3 -0.431 3.530 3.960 0.000 0.000 0.304 109 G C 0.624 175.298 174.900 -0.378 0.000 0.962 109 G CA 1.093 45.890 45.100 -0.505 0.000 0.943 109 G HN 0.781 nan 8.290 nan 0.000 0.514 110 Q N -1.676 117.807 119.800 -0.528 0.000 2.378 110 Q HA -0.260 4.080 4.340 0.000 0.000 0.296 110 Q C 0.706 176.493 176.000 -0.355 0.000 1.209 110 Q CA 1.784 57.273 55.803 -0.524 0.000 0.910 110 Q CB -0.801 27.701 28.738 -0.393 0.000 1.240 110 Q HN 0.783 nan 8.270 nan 0.000 0.499 111 K N 1.088 121.425 120.400 -0.105 0.000 3.277 111 K HA 0.080 4.400 4.320 0.000 0.000 0.280 111 K C -0.680 175.993 176.600 0.121 0.000 1.182 111 K CA -0.061 56.221 56.287 -0.008 0.000 1.219 111 K CB -0.148 32.349 32.500 -0.005 0.000 1.373 111 K HN 0.406 nan 8.250 nan 0.000 0.392 112 H N 1.950 121.019 119.070 -0.002 0.000 3.026 112 H HA 0.004 4.560 4.556 0.000 0.000 0.289 112 H C 0.138 175.467 175.328 0.003 0.000 1.022 112 H CA -0.837 55.216 56.048 0.008 0.000 1.477 112 H CB 0.566 30.340 29.762 0.021 0.000 1.510 112 H HN 0.094 nan 8.280 nan 0.000 0.535 113 Q N 3.083 122.946 119.800 0.105 0.000 2.413 113 Q HA -0.034 4.306 4.340 0.000 0.000 0.298 113 Q C 0.418 176.450 176.000 0.054 0.000 1.186 113 Q CA 0.246 56.080 55.803 0.052 0.000 1.014 113 Q CB -0.068 28.681 28.738 0.018 0.000 1.130 113 Q HN 0.607 nan 8.270 nan 0.000 0.410 114 S N 1.725 117.456 115.700 0.052 0.000 2.589 114 S HA -0.041 4.429 4.470 0.000 0.000 0.256 114 S C 0.387 175.005 174.600 0.031 0.000 1.383 114 S CA -0.297 57.930 58.200 0.045 0.000 0.983 114 S CB 0.527 63.748 63.200 0.035 0.000 0.908 114 S HN 0.552 nan 8.310 nan 0.000 0.572 115 D N -0.580 119.836 120.400 0.027 0.000 2.302 115 D HA 0.161 4.802 4.640 0.000 0.000 0.248 115 D C 1.088 177.396 176.300 0.013 0.000 1.094 115 D CA -0.482 53.529 54.000 0.018 0.000 0.897 115 D CB 0.790 41.601 40.800 0.018 0.000 1.200 115 D HN 0.205 nan 8.370 nan 0.000 0.429 116 I N 2.272 122.846 120.570 0.007 0.000 2.145 116 I HA -0.330 3.840 4.170 0.000 0.000 0.244 116 I C 2.667 178.786 176.117 0.003 0.000 1.075 116 I CA 1.724 63.026 61.300 0.003 0.000 1.332 116 I CB -1.118 36.882 38.000 -0.001 0.000 1.033 116 I HN 0.592 nan 8.210 nan 0.000 0.410 117 T N -2.402 112.155 114.554 0.004 0.000 2.881 117 T HA -0.176 4.174 4.350 0.000 0.000 0.270 117 T C 1.639 176.344 174.700 0.008 0.000 1.068 117 T CA 1.507 63.610 62.100 0.004 0.000 1.131 117 T CB -0.421 68.450 68.868 0.005 0.000 0.871 117 T HN 0.252 nan 8.240 nan 0.000 0.479 118 D N 1.294 121.701 120.400 0.012 0.000 2.091 118 D HA 0.117 4.758 4.640 0.000 0.000 0.199 118 D C 2.162 178.472 176.300 0.016 0.000 0.980 118 D CA 0.681 54.691 54.000 0.016 0.000 0.831 118 D CB -0.294 40.519 40.800 0.021 0.000 0.987 118 D HN 0.414 nan 8.370 nan 0.000 0.460 119 I N 0.600 121.178 120.570 0.014 0.000 2.127 119 I HA -0.244 3.926 4.170 0.000 0.000 0.241 119 I C 2.438 178.561 176.117 0.010 0.000 1.075 119 I CA 0.720 62.028 61.300 0.013 0.000 1.334 119 I CB -0.387 37.619 38.000 0.010 0.000 1.040 119 I HN -0.107 nan 8.210 nan 0.000 0.405 120 V N 1.305 121.221 119.914 0.003 0.000 2.287 120 V HA -0.317 3.803 4.120 0.000 0.000 0.248 120 V C 2.732 178.828 176.094 0.002 0.000 1.053 120 V CA 2.332 64.630 62.300 -0.004 0.000 1.027 120 V CB -1.126 30.690 31.823 -0.011 0.000 0.646 120 V HN 0.638 nan 8.190 nan 0.000 0.447 121 S N 0.370 116.075 115.700 0.008 0.000 2.365 121 S HA -0.285 4.185 4.470 0.000 0.000 0.225 121 S C 2.049 176.663 174.600 0.024 0.000 1.039 121 S CA 2.075 60.283 58.200 0.014 0.000 1.033 121 S CB -0.890 62.319 63.200 0.015 0.000 0.887 121 S HN 0.539 nan 8.310 nan 0.000 0.447 122 S N 2.628 118.343 115.700 0.025 0.000 2.351 122 S HA 0.015 4.486 4.470 0.000 0.000 0.220 122 S C 1.920 176.546 174.600 0.043 0.000 1.035 122 S CA 1.586 59.806 58.200 0.033 0.000 1.031 122 S CB -0.859 62.359 63.200 0.029 0.000 0.928 122 S HN 0.473 nan 8.310 nan 0.000 0.433 123 L N 1.249 122.494 121.223 0.037 0.000 2.021 123 L HA -0.264 4.076 4.340 0.000 0.000 0.215 123 L C 2.862 179.778 176.870 0.077 0.000 1.074 123 L CA 1.795 56.664 54.840 0.049 0.000 0.760 123 L CB -0.676 41.396 42.059 0.021 0.000 0.889 123 L HN 0.331 nan 8.230 nan 0.000 0.433 124 Q N 0.241 120.067 119.800 0.044 0.000 2.096 124 Q HA -0.232 4.109 4.340 0.000 0.000 0.204 124 Q C 2.011 178.089 176.000 0.130 0.000 0.982 124 Q CA 1.777 57.613 55.803 0.055 0.000 0.850 124 Q CB -0.466 28.279 28.738 0.011 0.000 0.901 124 Q HN 0.359 nan 8.270 nan 0.000 0.422 125 L N 0.527 121.804 121.223 0.089 0.000 1.955 125 L HA -0.232 4.108 4.340 0.000 0.000 0.213 125 L C 2.237 179.166 176.870 0.098 0.000 1.072 125 L CA 2.257 57.147 54.840 0.083 0.000 0.755 125 L CB -0.807 41.285 42.059 0.055 0.000 0.888 125 L HN 0.360 nan 8.230 nan 0.000 0.432 126 Q N -1.559 118.296 119.800 0.091 0.000 2.197 126 Q HA -0.285 4.055 4.340 0.000 0.000 0.207 126 Q C 2.146 178.204 176.000 0.096 0.000 0.984 126 Q CA 2.061 57.910 55.803 0.077 0.000 0.869 126 Q CB -0.541 28.239 28.738 0.070 0.000 0.906 126 Q HN 0.544 nan 8.270 nan 0.000 0.426 127 F N 2.259 122.209 119.950 0.001 0.000 2.075 127 F HA -0.218 4.309 4.527 0.000 0.000 0.297 127 F C 2.181 177.981 175.800 0.000 0.000 1.113 127 F CA 2.047 60.047 58.000 -0.000 0.000 1.218 127 F CB -0.062 38.938 39.000 -0.000 0.000 0.984 127 F HN 0.102 nan 8.300 nan 0.000 0.472 128 E N -0.577 119.678 120.200 0.092 0.000 2.285 128 E HA -0.016 4.334 4.350 0.000 0.000 0.194 128 E C 1.550 178.118 176.600 -0.053 0.000 0.997 128 E CA 0.617 57.011 56.400 -0.009 0.000 0.845 128 E CB -0.460 29.302 29.700 0.102 0.000 0.782 128 E HN 0.280 nan 8.360 nan 0.000 0.491 139 H N 1.160 120.216 119.070 -0.023 0.000 2.319 139 H HA -0.025 4.531 4.556 0.000 0.000 0.299 139 H C 1.996 177.302 175.328 -0.036 0.000 1.092 139 H CA 1.969 58.003 56.048 -0.024 0.000 1.302 139 H CB -0.075 29.677 29.762 -0.016 0.000 1.373 139 H HN 0.452 nan 8.280 nan 0.000 0.497 140 S N 0.628 116.325 115.700 -0.004 0.000 2.365 140 S HA -0.173 4.297 4.470 0.000 0.000 0.225 140 S C 1.927 176.477 174.600 -0.082 0.000 1.039 140 S CA 1.550 59.686 58.200 -0.107 0.000 1.033 140 S CB -0.163 62.983 63.200 -0.091 0.000 0.887 140 S HN 0.452 nan 8.310 nan 0.000 0.447 141 K N 0.899 121.264 120.400 -0.057 0.000 2.097 141 K HA -0.126 4.194 4.320 0.000 0.000 0.206 141 K C 2.222 178.797 176.600 -0.043 0.000 1.049 141 K CA 1.297 57.538 56.287 -0.076 0.000 0.933 141 K CB -0.169 32.293 32.500 -0.064 0.000 0.717 141 K HN 0.109 nan 8.250 nan 0.000 0.442 142 K N 1.280 121.684 120.400 0.006 0.000 2.026 142 K HA -0.087 4.233 4.320 0.000 0.000 0.208 142 K C 2.019 178.631 176.600 0.020 0.000 1.048 142 K CA 1.473 57.776 56.287 0.026 0.000 0.929 142 K CB -0.156 32.386 32.500 0.069 0.000 0.713 142 K HN -0.060 nan 8.250 nan 0.000 0.439 143 M N 0.404 120.019 119.600 0.025 0.000 2.082 143 M HA -0.152 4.328 4.480 0.000 0.000 0.258 143 M C 2.175 178.448 176.300 -0.045 0.000 1.071 143 M CA 1.444 56.738 55.300 -0.010 0.000 1.103 143 M CB -1.321 31.232 32.600 -0.078 0.000 1.307 143 M HN 0.307 nan 8.290 nan 0.000 0.409 144 L N 0.728 121.900 121.223 -0.084 0.000 2.127 144 L HA -0.174 4.167 4.340 0.000 0.000 0.211 144 L C 2.304 179.138 176.870 -0.059 0.000 1.089 144 L CA 1.920 56.703 54.840 -0.095 0.000 0.757 144 L CB -0.859 41.127 42.059 -0.122 0.000 0.899 144 L HN 0.158 nan 8.230 nan 0.000 0.434 145 K N -0.041 120.332 120.400 -0.045 0.000 2.097 145 K HA -0.013 4.307 4.320 0.000 0.000 0.205 145 K C 1.973 178.566 176.600 -0.012 0.000 1.050 145 K CA 1.572 57.842 56.287 -0.028 0.000 0.938 145 K CB -0.462 32.024 32.500 -0.023 0.000 0.718 145 K HN 0.424 nan 8.250 nan 0.000 0.442 146 A N -0.101 122.717 122.820 -0.004 0.000 1.930 146 A HA 0.016 4.336 4.320 0.000 0.000 0.215 146 A C 1.893 179.487 177.584 0.016 0.000 1.176 146 A CA 0.863 52.906 52.037 0.011 0.000 0.632 146 A CB -0.465 18.549 19.000 0.022 0.000 0.819 146 A HN 0.226 nan 8.150 nan 0.000 0.445 147 L N 0.131 121.355 121.223 0.003 0.000 1.990 147 L HA -0.204 4.136 4.340 0.000 0.000 0.213 147 L C 2.480 179.351 176.870 0.003 0.000 1.072 147 L CA 1.710 56.550 54.840 0.001 0.000 0.755 147 L CB -0.997 41.021 42.059 -0.069 0.000 0.889 147 L HN 0.395 nan 8.230 nan 0.000 0.432 148 L N -1.535 119.683 121.223 -0.007 0.000 2.127 148 L HA -0.168 4.172 4.340 0.000 0.000 0.211 148 L C 1.358 178.243 176.870 0.026 0.000 1.089 148 L CA 0.923 55.770 54.840 0.010 0.000 0.757 148 L CB -0.649 41.415 42.059 0.009 0.000 0.899 148 L HN 0.149 nan 8.230 nan 0.000 0.434 149 S N -0.101 115.612 115.700 0.022 0.000 2.596 149 S HA 0.204 4.675 4.470 0.000 0.000 0.248 149 S C -0.006 174.616 174.600 0.036 0.000 1.162 149 S CA -0.099 58.117 58.200 0.027 0.000 1.185 149 S CB -0.251 62.959 63.200 0.018 0.000 0.833 149 S HN 0.327 nan 8.310 nan 0.000 0.472 150 E N 0.380 120.608 120.200 0.048 0.000 2.768 150 E HA 0.381 4.731 4.350 0.000 0.000 0.290 150 E C 0.891 177.533 176.600 0.070 0.000 1.100 150 E CA -0.421 56.013 56.400 0.058 0.000 0.768 150 E CB 1.002 30.743 29.700 0.067 0.000 1.501 150 E HN 0.280 nan 8.360 nan 0.000 0.384 151 G N 3.010 111.847 108.800 0.062 0.000 3.799 151 G HA2 -0.431 3.530 3.960 0.000 0.000 0.223 151 G HA3 -0.431 3.530 3.960 0.000 0.000 0.223 151 G C 0.459 175.409 174.900 0.083 0.000 1.534 151 G CA 1.027 46.167 45.100 0.068 0.000 1.480 151 G HN 0.523 nan 8.290 nan 0.000 0.698 152 E N 1.613 121.873 120.200 0.099 0.000 2.415 152 E HA 0.441 4.791 4.350 0.000 0.000 0.262 152 E C 0.770 177.438 176.600 0.113 0.000 1.038 152 E CA 0.339 56.810 56.400 0.118 0.000 0.921 152 E CB 0.745 30.536 29.700 0.151 0.000 0.950 152 E HN 0.634 nan 8.360 nan 0.000 0.438 153 S N 2.341 118.125 115.700 0.139 0.000 2.713 153 S HA 0.249 4.719 4.470 0.000 0.000 0.283 153 S C 1.267 175.954 174.600 0.146 0.000 1.161 153 S CA -0.873 57.424 58.200 0.162 0.000 0.999 153 S CB 0.799 64.134 63.200 0.225 0.000 1.039 153 S HN 0.422 nan 8.310 nan 0.000 0.548 154 I N -0.399 120.253 120.570 0.135 0.000 2.208 154 I HA -0.160 4.010 4.170 0.000 0.000 0.245 154 I C 2.005 178.091 176.117 -0.051 0.000 1.097 154 I CA 1.501 62.812 61.300 0.018 0.000 1.363 154 I CB -1.345 36.690 38.000 0.059 0.000 1.051 154 I HN 0.789 nan 8.210 nan 0.000 0.413 155 W N 1.503 122.826 121.300 0.038 0.000 2.392 155 W HA -0.160 4.501 4.660 0.001 0.000 0.279 155 W C 2.538 179.058 176.519 0.001 0.000 1.225 155 W CA 0.548 57.887 57.345 -0.011 0.000 1.233 155 W CB 0.017 29.506 29.460 0.047 0.000 1.122 155 W HN 0.220 nan 8.180 nan 0.000 0.561 156 E N -0.060 120.307 120.200 0.279 0.000 2.086 156 E HA -0.128 4.223 4.350 0.000 0.000 0.190 156 E C 1.921 178.629 176.600 0.180 0.000 0.975 156 E CA 0.997 57.519 56.400 0.204 0.000 0.813 156 E CB -0.314 29.491 29.700 0.175 0.000 0.768 156 E HN 0.314 nan 8.360 nan 0.000 0.457 157 I N 1.798 122.446 120.570 0.130 0.000 2.361 157 I HA -0.236 3.934 4.170 0.000 0.000 0.251 157 I C 2.683 178.850 176.117 0.084 0.000 1.133 157 I CA 1.439 62.785 61.300 0.077 0.000 1.413 157 I CB -0.608 37.328 38.000 -0.108 0.000 1.073 157 I HN 0.217 nan 8.210 nan 0.000 0.424 158 T N -1.701 112.884 114.554 0.052 0.000 2.770 158 T HA -0.183 4.167 4.350 0.000 0.000 0.263 158 T C 1.724 176.534 174.700 0.182 0.000 1.039 158 T CA 1.153 63.319 62.100 0.109 0.000 1.142 158 T CB -0.430 68.333 68.868 -0.175 0.000 0.868 158 T HN 0.400 nan 8.240 nan 0.000 0.435 159 E N 1.276 121.586 120.200 0.183 0.000 2.049 159 E HA -0.243 4.107 4.350 0.000 0.000 0.198 159 E C 2.102 178.777 176.600 0.124 0.000 1.007 159 E CA 1.300 57.798 56.400 0.164 0.000 0.809 159 E CB -0.071 29.722 29.700 0.154 0.000 0.749 159 E HN 0.290 nan 8.360 nan 0.000 0.450 160 K N 0.356 120.837 120.400 0.135 0.000 2.103 160 K HA -0.086 4.235 4.320 0.000 0.000 0.207 160 K C 1.953 178.572 176.600 0.031 0.000 1.048 160 K CA 1.250 57.598 56.287 0.102 0.000 0.930 160 K CB -0.231 32.377 32.500 0.179 0.000 0.716 160 K HN 0.302 nan 8.250 nan 0.000 0.444 161 I N -0.193 120.389 120.570 0.021 0.000 2.286 161 I HA -0.209 3.961 4.170 0.000 0.000 0.245 161 I C 1.981 177.989 176.117 -0.182 0.000 1.104 161 I CA 0.466 61.634 61.300 -0.220 0.000 1.397 161 I CB -0.184 37.541 38.000 -0.458 0.000 1.072 161 I HN 0.059 nan 8.210 nan 0.000 0.417 162 L N 1.317 122.514 121.223 -0.044 0.000 1.994 162 L HA -0.191 4.149 4.340 0.000 0.000 0.208 162 L C 2.190 179.209 176.870 0.250 0.000 1.071 162 L CA 1.959 56.896 54.840 0.162 0.000 0.745 162 L CB -1.002 41.172 42.059 0.192 0.000 0.892 162 L HN 0.222 nan 8.230 nan 0.000 0.431 163 N N -0.335 118.443 118.700 0.130 0.000 2.223 163 N HA -0.145 4.595 4.740 0.000 0.000 0.185 163 N C 1.801 177.314 175.510 0.004 0.000 1.016 163 N CA 1.435 54.532 53.050 0.079 0.000 0.863 163 N CB -0.407 38.112 38.487 0.055 0.000 0.983 163 N HN 0.562 nan 8.380 nan 0.000 0.429 164 S N -0.232 115.415 115.700 -0.087 0.000 2.571 164 S HA -0.040 4.430 4.470 0.000 0.000 0.245 164 S C 1.473 175.872 174.600 -0.336 0.000 0.976 164 S CA 0.586 58.639 58.200 -0.245 0.000 0.954 164 S CB -0.584 62.379 63.200 -0.395 0.000 0.756 164 S HN 0.237 nan 8.310 nan 0.000 0.535 165 F N 1.283 121.170 119.950 -0.105 0.000 2.582 165 F HA 0.306 4.833 4.527 0.000 0.000 0.290 165 F C 2.392 178.109 175.800 -0.137 0.000 1.115 165 F CA 0.108 58.050 58.000 -0.096 0.000 1.445 165 F CB -0.311 38.671 39.000 -0.030 0.000 1.126 165 F HN 0.201 nan 8.300 nan 0.000 0.574 166 E N 0.031 120.220 120.200 -0.017 0.000 2.136 166 E HA -0.280 4.070 4.350 0.000 0.000 0.202 166 E C 1.341 177.695 176.600 -0.411 0.000 1.019 166 E CA 2.177 58.407 56.400 -0.284 0.000 0.819 166 E CB -0.115 29.275 29.700 -0.518 0.000 0.739 166 E HN 0.481 nan 8.360 nan 0.000 0.458 167 Y N -1.171 119.138 120.300 0.016 0.000 2.535 167 Y HA 0.086 4.636 4.550 0.000 0.000 0.266 167 Y C 2.508 178.392 175.900 -0.027 0.000 1.088 167 Y CA 0.952 59.049 58.100 -0.005 0.000 1.285 167 Y CB -0.259 38.194 38.460 -0.011 0.000 1.166 167 Y HN 0.162 nan 8.280 nan 0.000 0.525 168 T N -2.194 112.401 114.554 0.069 0.000 2.929 168 T HA -0.065 4.285 4.350 0.000 0.000 0.271 168 T C 0.954 175.640 174.700 -0.023 0.000 1.085 168 T CA 0.700 62.799 62.100 -0.002 0.000 1.125 168 T CB -0.575 68.244 68.868 -0.082 0.000 0.874 168 T HN 0.047 nan 8.240 nan 0.000 0.494 169 S N 1.632 117.313 115.700 -0.032 0.000 2.510 169 S HA 0.321 4.791 4.470 0.000 0.000 0.279 169 S C 1.023 175.588 174.600 -0.058 0.000 1.284 169 S CA -0.783 57.355 58.200 -0.103 0.000 1.059 169 S CB 1.776 64.896 63.200 -0.133 0.000 0.901 169 S HN 0.488 nan 8.310 nan 0.000 0.491 170 R N 3.191 123.611 120.500 -0.133 0.000 2.072 170 R HA 0.040 4.381 4.340 0.000 0.000 0.221 170 R C 0.465 176.836 176.300 0.118 0.000 1.166 170 R CA 0.897 56.953 56.100 -0.074 0.000 0.917 170 R CB -0.261 29.863 30.300 -0.294 0.000 0.815 170 R HN 0.643 nan 8.270 nan 0.000 0.444 171 F N -0.368 119.581 119.950 -0.002 0.000 2.228 171 F HA 0.012 4.539 4.527 0.000 0.000 0.280 171 F C 1.795 177.593 175.800 -0.005 0.000 1.235 171 F CA -0.317 57.686 58.000 0.005 0.000 1.235 171 F CB 0.241 39.251 39.000 0.016 0.000 1.506 171 F HN 0.195 nan 8.300 nan 0.000 0.502 172 T N -1.863 112.835 114.554 0.240 0.000 2.978 172 T HA 0.017 4.367 4.350 0.000 0.000 0.248 172 T C 1.592 176.363 174.700 0.118 0.000 1.018 172 T CA -0.094 62.079 62.100 0.122 0.000 1.026 172 T CB 0.127 69.043 68.868 0.081 0.000 1.032 172 T HN 0.376 nan 8.240 nan 0.000 0.485 173 K N 1.603 122.103 120.400 0.166 0.000 2.057 173 K HA -0.134 4.187 4.320 0.000 0.000 0.206 173 K C 2.488 179.201 176.600 0.188 0.000 1.050 173 K CA 1.848 58.237 56.287 0.170 0.000 0.935 173 K CB -0.227 32.385 32.500 0.187 0.000 0.715 173 K HN 0.445 nan 8.250 nan 0.000 0.439 174 T N -0.610 114.037 114.554 0.155 0.000 2.708 174 T HA -0.177 4.173 4.350 0.000 0.000 0.266 174 T C 1.913 176.516 174.700 -0.161 0.000 1.037 174 T CA 1.447 63.567 62.100 0.033 0.000 1.146 174 T CB -0.300 68.443 68.868 -0.208 0.000 0.865 174 T HN 0.255 nan 8.240 nan 0.000 0.435 175 K N 0.888 121.198 120.400 -0.150 0.000 2.074 175 K HA -0.179 4.142 4.320 0.000 0.000 0.209 175 K C 2.359 178.993 176.600 0.056 0.000 1.048 175 K CA 1.898 58.130 56.287 -0.092 0.000 0.926 175 K CB -0.602 31.885 32.500 -0.023 0.000 0.713 175 K HN 0.388 nan 8.250 nan 0.000 0.444 176 T N 1.684 116.310 114.554 0.121 0.000 2.777 176 T HA -0.074 4.276 4.350 0.000 0.000 0.266 176 T C 1.744 176.633 174.700 0.316 0.000 1.040 176 T CA 1.158 63.381 62.100 0.204 0.000 1.141 176 T CB -0.039 68.938 68.868 0.182 0.000 0.868 176 T HN 0.135 nan 8.240 nan 0.000 0.444 177 L N -0.439 120.997 121.223 0.356 0.000 1.950 177 L HA -0.074 4.266 4.340 0.000 0.000 0.210 177 L C 2.443 179.548 176.870 0.393 0.000 1.079 177 L CA 1.624 56.723 54.840 0.431 0.000 0.754 177 L CB -0.914 41.434 42.059 0.482 0.000 0.889 177 L HN 0.218 nan 8.230 nan 0.000 0.433 178 Y N 0.469 120.818 120.300 0.080 0.000 1.997 178 Y HA -0.409 4.142 4.550 0.001 0.000 0.265 178 Y C 2.815 178.604 175.900 -0.185 0.000 1.193 178 Y CA 1.882 59.963 58.100 -0.032 0.000 1.106 178 Y CB -1.308 37.008 38.460 -0.239 0.000 0.940 178 Y HN 0.274 nan 8.280 nan 0.000 0.494 179 Q N -1.112 118.689 119.800 0.002 0.000 2.197 179 Q HA -0.236 4.104 4.340 0.000 0.000 0.207 179 Q C 2.133 178.275 176.000 0.237 0.000 0.984 179 Q CA 1.904 57.753 55.803 0.078 0.000 0.869 179 Q CB -0.423 28.457 28.738 0.237 0.000 0.906 179 Q HN 0.463 nan 8.270 nan 0.000 0.426 180 F N 0.030 120.033 119.950 0.089 0.000 2.053 180 F HA -0.159 4.368 4.527 0.000 0.000 0.292 180 F C 1.744 177.514 175.800 -0.050 0.000 1.125 180 F CA 1.059 59.069 58.000 0.017 0.000 1.193 180 F CB -0.896 38.024 39.000 -0.134 0.000 0.996 180 F HN 0.178 nan 8.300 nan 0.000 0.470 181 L N 0.387 121.448 121.223 -0.270 0.000 1.991 181 L HA -0.276 4.065 4.340 0.000 0.000 0.221 181 L C 2.290 178.973 176.870 -0.312 0.000 1.079 181 L CA 2.324 56.895 54.840 -0.448 0.000 0.778 181 L CB -1.711 40.028 42.059 -0.533 0.000 0.893 181 L HN 0.341 nan 8.230 nan 0.000 0.437 182 F N -0.331 119.474 119.950 -0.241 0.000 2.008 182 F HA -0.312 4.215 4.527 0.000 0.000 0.297 182 F C 2.345 178.123 175.800 -0.037 0.000 1.156 182 F CA 2.259 60.248 58.000 -0.019 0.000 1.191 182 F CB -1.069 37.992 39.000 0.102 0.000 0.955 182 F HN 0.181 nan 8.300 nan 0.000 0.497 183 L N 0.784 121.932 121.223 -0.125 0.000 2.137 183 L HA -0.195 4.146 4.340 0.000 0.000 0.213 183 L C 2.344 179.106 176.870 -0.179 0.000 1.085 183 L CA 2.026 56.757 54.840 -0.182 0.000 0.760 183 L CB -1.510 40.480 42.059 -0.115 0.000 0.893 183 L HN 0.335 nan 8.230 nan 0.000 0.434 184 A N -0.965 121.687 122.820 -0.280 0.000 1.834 184 A HA -0.292 4.028 4.320 0.000 0.000 0.216 184 A C 2.409 179.850 177.584 -0.238 0.000 1.203 184 A CA 3.221 55.078 52.037 -0.299 0.000 0.621 184 A CB -1.595 17.049 19.000 -0.594 0.000 0.841 184 A HN 0.625 nan 8.150 nan 0.000 0.446 185 T N -2.666 111.735 114.554 -0.255 0.000 2.624 185 T HA -0.286 4.064 4.350 0.000 0.000 0.268 185 T C 1.728 176.321 174.700 -0.177 0.000 1.041 185 T CA 2.022 64.004 62.100 -0.197 0.000 1.159 185 T CB -0.777 67.997 68.868 -0.156 0.000 0.863 185 T HN 0.432 nan 8.240 nan 0.000 0.434 186 F N 2.060 121.773 119.950 -0.396 0.000 2.120 186 F HA -0.051 4.477 4.527 0.001 0.000 0.300 186 F C 2.054 177.710 175.800 -0.240 0.000 1.095 186 F CA 0.876 58.648 58.000 -0.381 0.000 1.249 186 F CB -0.454 38.187 39.000 -0.599 0.000 0.995 186 F HN 0.108 nan 8.300 nan 0.000 0.480 187 I N 0.428 120.807 120.570 -0.319 0.000 2.286 187 I HA -0.228 3.942 4.170 0.000 0.000 0.245 187 I C 1.501 177.553 176.117 -0.108 0.000 1.104 187 I CA 1.238 62.411 61.300 -0.213 0.000 1.397 187 I CB -1.248 36.771 38.000 0.032 0.000 1.072 187 I HN 0.232 nan 8.210 nan 0.000 0.417 188 N N -0.140 118.481 118.700 -0.131 0.000 2.270 188 N HA -0.026 4.715 4.740 0.000 0.000 0.198 188 N C 0.823 176.237 175.510 -0.161 0.000 1.117 188 N CA 0.107 53.085 53.050 -0.120 0.000 0.845 188 N CB 0.072 38.483 38.487 -0.127 0.000 0.980 188 N HN 0.267 nan 8.380 nan 0.000 0.486 189 C N 1.451 120.640 119.300 -0.184 0.000 3.886 189 C HA -0.143 4.317 4.460 0.000 0.000 0.295 189 C C 1.100 176.024 174.990 -0.110 0.000 1.411 189 C CA 0.119 59.053 59.018 -0.140 0.000 2.059 189 C CB -2.133 25.532 27.740 -0.125 0.000 1.329 189 C HN 0.545 nan 8.230 nan 0.000 0.670 190 G N 0.481 109.206 108.800 -0.126 0.000 2.667 190 G HA2 0.739 4.699 3.960 0.000 0.000 0.310 190 G HA3 0.739 4.699 3.960 0.000 0.000 0.310 190 G C -0.205 174.622 174.900 -0.123 0.000 1.259 190 G CA -0.791 44.233 45.100 -0.128 0.000 1.019 190 G HN 0.680 nan 8.290 nan 0.000 0.496 191 R N -1.353 119.061 120.500 -0.143 0.000 2.527 191 R HA 0.352 4.692 4.340 0.000 0.000 0.236 191 R C 1.092 177.319 176.300 -0.121 0.000 1.257 191 R CA -0.653 55.336 56.100 -0.184 0.000 1.088 191 R CB 0.225 30.402 30.300 -0.204 0.000 1.396 191 R HN 0.422 nan 8.270 nan 0.000 0.571 192 F N 1.278 121.075 119.950 -0.256 0.000 2.118 192 F HA -0.149 4.378 4.527 0.000 0.000 0.293 192 F C 2.327 178.032 175.800 -0.158 0.000 1.102 192 F CA 1.867 59.742 58.000 -0.208 0.000 1.247 192 F CB -0.717 38.173 39.000 -0.183 0.000 1.017 192 F HN 0.529 nan 8.300 nan 0.000 0.475 193 S N -0.013 115.470 115.700 -0.363 0.000 2.387 193 S HA -0.246 4.225 4.470 0.000 0.000 0.230 193 S C 1.695 176.104 174.600 -0.319 0.000 1.035 193 S CA 1.556 59.505 58.200 -0.418 0.000 1.014 193 S CB -1.009 62.069 63.200 -0.204 0.000 0.836 193 S HN 0.486 nan 8.310 nan 0.000 0.466 194 D N 1.359 121.617 120.400 -0.237 0.000 2.218 194 D HA -0.007 4.633 4.640 0.000 0.000 0.204 194 D C 1.777 177.955 176.300 -0.203 0.000 0.976 194 D CA 0.846 54.729 54.000 -0.195 0.000 0.853 194 D CB -0.130 40.569 40.800 -0.168 0.000 0.939 194 D HN 0.410 nan 8.370 nan 0.000 0.481 195 I N 0.545 120.965 120.570 -0.250 0.000 2.731 195 I HA -0.067 4.103 4.170 0.000 0.000 0.260 195 I C 2.278 178.272 176.117 -0.206 0.000 1.138 195 I CA 0.406 61.579 61.300 -0.212 0.000 1.461 195 I CB -0.716 37.147 38.000 -0.228 0.000 1.128 195 I HN -0.035 nan 8.210 nan 0.000 0.438 196 K N 1.641 121.799 120.400 -0.405 0.000 1.978 196 K HA -0.191 4.129 4.320 0.000 0.000 0.214 196 K C 1.616 178.123 176.600 -0.156 0.000 1.049 196 K CA 1.811 57.880 56.287 -0.363 0.000 0.939 196 K CB -0.110 31.939 32.500 -0.751 0.000 0.721 196 K HN 0.173 nan 8.250 nan 0.000 0.441 197 N N 1.072 119.666 118.700 -0.177 0.000 2.588 197 N HA -0.073 4.667 4.740 0.000 0.000 0.190 197 N C -0.064 175.431 175.510 -0.025 0.000 1.094 197 N CA 0.365 53.366 53.050 -0.081 0.000 0.921 197 N CB -0.373 38.054 38.487 -0.100 0.000 0.959 197 N HN 0.022 nan 8.380 nan 0.000 0.448 198 V N 2.021 121.921 119.914 -0.022 0.000 2.752 198 V HA -0.142 3.978 4.120 0.000 0.000 0.306 198 V C 0.791 176.935 176.094 0.084 0.000 1.099 198 V CA 0.197 62.499 62.300 0.004 0.000 1.240 198 V CB 0.437 32.278 31.823 0.029 0.000 0.887 198 V HN 0.194 nan 8.190 nan 0.000 0.499 199 D N 8.136 128.569 120.400 0.055 0.000 2.380 199 D HA 0.168 4.808 4.640 0.000 0.000 0.230 199 D C -1.159 175.264 176.300 0.204 0.000 1.154 199 D CA -1.857 52.218 54.000 0.125 0.000 0.859 199 D CB 1.897 42.737 40.800 0.068 0.000 1.045 199 D HN 0.287 nan 8.370 nan 0.000 0.495 200 P HA -0.210 nan 4.420 nan 0.000 0.216 200 P C 0.915 178.543 177.300 0.547 0.000 1.154 200 P CA 1.109 64.585 63.100 0.627 0.000 0.865 200 P CB 0.293 32.339 31.700 0.577 0.000 0.789 201 K N 0.240 120.846 120.400 0.342 0.000 2.589 201 K HA -0.052 4.269 4.320 0.000 0.000 0.195 201 K C 1.868 178.581 176.600 0.189 0.000 1.040 201 K CA 1.390 57.822 56.287 0.242 0.000 0.950 201 K CB -0.377 32.213 32.500 0.150 0.000 0.781 201 K HN 0.312 nan 8.250 nan 0.000 0.486 202 S N -0.414 115.383 115.700 0.162 0.000 2.540 202 S HA 0.122 4.592 4.470 0.000 0.000 0.218 202 S C 0.313 174.914 174.600 0.001 0.000 0.977 202 S CA -0.668 57.558 58.200 0.043 0.000 0.918 202 S CB -0.149 63.030 63.200 -0.036 0.000 0.806 202 S HN -0.013 nan 8.310 nan 0.000 0.496 203 F N 3.897 123.866 119.950 0.031 0.000 2.572 203 F HA 0.382 4.909 4.527 0.001 0.000 0.370 203 F C 0.809 176.606 175.800 -0.004 0.000 1.103 203 F CA 0.325 58.334 58.000 0.015 0.000 1.286 203 F CB 0.566 39.585 39.000 0.031 0.000 1.105 203 F HN 0.290 nan 8.300 nan 0.000 0.583 204 K N 2.801 123.263 120.400 0.105 0.000 2.597 204 K HA 0.569 4.889 4.320 0.000 0.000 0.282 204 K C -2.061 174.531 176.600 -0.013 0.000 0.975 204 K CA -0.993 55.319 56.287 0.041 0.000 0.867 204 K CB 1.253 33.746 32.500 -0.012 0.000 1.465 204 K HN 0.489 nan 8.250 nan 0.000 0.417 205 L N 2.030 123.236 121.223 -0.028 0.000 2.326 205 L HA 0.524 4.864 4.340 0.000 0.000 0.278 205 L C -0.427 176.388 176.870 -0.092 0.000 1.092 205 L CA -1.065 53.723 54.840 -0.087 0.000 0.810 205 L CB 1.449 43.436 42.059 -0.119 0.000 1.153 205 L HN 0.396 nan 8.230 nan 0.000 0.439 206 V N 2.052 121.895 119.914 -0.119 0.000 3.001 206 V HA 0.340 4.460 4.120 0.000 0.000 0.314 206 V C -0.264 175.750 176.094 -0.134 0.000 1.099 206 V CA -0.744 61.487 62.300 -0.116 0.000 0.989 206 V CB 2.192 33.940 31.823 -0.126 0.000 1.040 206 V HN 0.873 nan 8.190 nan 0.000 0.434 207 Q N 1.919 121.641 119.800 -0.130 0.000 2.199 207 Q HA 0.576 4.916 4.340 0.000 0.000 0.232 207 Q C -0.754 175.114 176.000 -0.221 0.000 0.969 207 Q CA -0.738 54.961 55.803 -0.173 0.000 0.925 207 Q CB 1.565 30.218 28.738 -0.141 0.000 1.198 207 Q HN 0.651 nan 8.270 nan 0.000 0.494 208 N N -0.023 118.511 118.700 -0.276 0.000 2.493 208 N HA 0.028 4.768 4.740 0.000 0.000 0.279 208 N C -1.115 174.188 175.510 -0.344 0.000 1.082 208 N CA -0.428 52.449 53.050 -0.288 0.000 0.963 208 N CB 1.681 40.006 38.487 -0.271 0.000 1.627 208 N HN 0.817 nan 8.380 nan 0.000 0.499 209 K N 2.427 122.562 120.400 -0.441 0.000 2.743 209 K HA 0.066 4.386 4.320 0.000 0.000 0.219 209 K C -0.097 176.163 176.600 -0.568 0.000 1.003 209 K CA 0.773 56.752 56.287 -0.512 0.000 1.156 209 K CB -0.197 31.967 32.500 -0.560 0.000 0.932 209 K HN 0.551 nan 8.250 nan 0.000 0.490 210 Y N -1.459 118.717 120.300 -0.206 0.000 2.844 210 Y HA 0.128 4.678 4.550 0.000 0.000 0.256 210 Y C 0.955 176.785 175.900 -0.117 0.000 1.134 210 Y CA -0.838 57.148 58.100 -0.190 0.000 1.209 210 Y CB 0.689 38.939 38.460 -0.350 0.000 1.418 210 Y HN -0.042 nan 8.280 nan 0.000 0.459 211 L N -0.172 121.042 121.223 -0.015 0.000 2.640 211 L HA 0.418 4.759 4.340 0.000 0.000 0.230 211 L C 1.485 178.191 176.870 -0.273 0.000 1.123 211 L CA 1.037 55.821 54.840 -0.094 0.000 0.900 211 L CB -0.102 41.950 42.059 -0.011 0.000 1.146 211 L HN 0.479 nan 8.230 nan 0.000 0.484 212 G N 0.024 108.543 108.800 -0.469 0.000 5.353 212 G HA2 -0.278 3.682 3.960 0.000 0.000 0.283 212 G HA3 -0.278 3.682 3.960 0.000 0.000 0.283 212 G C 0.338 174.818 174.900 -0.699 0.000 1.457 212 G CA 0.481 44.977 45.100 -1.006 0.000 0.951 212 G HN 0.491 nan 8.290 nan 0.000 0.731 213 V N -1.347 118.306 119.914 -0.434 0.000 3.158 213 V HA 0.948 5.068 4.120 0.000 0.000 0.311 213 V C 0.033 176.017 176.094 -0.183 0.000 1.181 213 V CA -0.792 61.368 62.300 -0.234 0.000 1.054 213 V CB 2.002 33.751 31.823 -0.124 0.000 1.085 213 V HN 1.094 nan 8.190 nan 0.000 0.446 214 I N -0.048 120.413 120.570 -0.182 0.000 3.066 214 I HA 0.477 4.647 4.170 0.000 0.000 0.307 214 I C -1.311 174.777 176.117 -0.049 0.000 1.366 214 I CA -0.673 60.585 61.300 -0.071 0.000 0.972 214 I CB 2.657 40.588 38.000 -0.116 0.000 1.307 214 I HN 0.570 nan 8.210 nan 0.000 0.470 215 I N 2.589 123.224 120.570 0.108 0.000 2.353 215 I HA 0.374 4.544 4.170 0.000 0.000 0.293 215 I C -0.382 175.743 176.117 0.013 0.000 0.992 215 I CA -0.229 61.165 61.300 0.157 0.000 1.268 215 I CB 1.492 39.732 38.000 0.399 0.000 1.387 215 I HN 0.497 nan 8.210 nan 0.000 0.478 216 Q N 6.222 125.923 119.800 -0.165 0.000 2.372 216 Q HA 0.678 5.019 4.340 0.000 0.000 0.273 216 Q C -1.408 174.286 176.000 -0.510 0.000 1.078 216 Q CA -0.649 54.834 55.803 -0.534 0.000 0.806 216 Q CB 2.678 31.011 28.738 -0.674 0.000 1.332 216 Q HN 0.942 nan 8.270 nan 0.000 0.435 217 C N 0.793 119.716 119.300 -0.628 0.000 3.318 217 C HA 0.910 5.371 4.460 0.000 0.000 0.329 217 C C -1.494 173.322 174.990 -0.290 0.000 1.449 217 C CA -1.028 57.628 59.018 -0.604 0.000 1.397 217 C CB 0.563 27.626 27.740 -1.128 0.000 1.810 217 C HN 0.891 nan 8.230 nan 0.000 0.449 218 L N 1.054 122.165 121.223 -0.188 0.000 2.386 218 L HA 0.879 5.219 4.340 0.000 0.000 0.271 218 L C -0.903 175.910 176.870 -0.095 0.000 0.993 218 L CA -0.320 54.480 54.840 -0.068 0.000 0.819 218 L CB 2.089 44.144 42.059 -0.007 0.000 1.294 218 L HN 0.790 nan 8.230 nan 0.000 0.414 219 V N 3.831 123.680 119.914 -0.108 0.000 2.495 219 V HA 0.523 4.643 4.120 0.000 0.000 0.298 219 V C 0.317 176.350 176.094 -0.100 0.000 1.031 219 V CA -0.269 61.971 62.300 -0.100 0.000 0.871 219 V CB 1.274 33.026 31.823 -0.117 0.000 0.988 219 V HN 0.944 nan 8.190 nan 0.000 0.432 220 T N 1.442 115.950 114.554 -0.077 0.000 3.056 220 T HA 0.131 4.482 4.350 0.000 0.000 0.243 220 T C 0.621 175.282 174.700 -0.065 0.000 0.995 220 T CA 0.180 62.239 62.100 -0.069 0.000 1.091 220 T CB 0.206 69.045 68.868 -0.048 0.000 0.990 220 T HN 0.656 nan 8.240 nan 0.000 0.464 221 E N 3.383 123.546 120.200 -0.061 0.000 1.865 221 E HA 0.234 4.584 4.350 0.000 0.000 0.269 221 E C -0.196 176.357 176.600 -0.079 0.000 1.177 221 E CA -0.199 56.164 56.400 -0.061 0.000 0.932 221 E CB 0.404 30.073 29.700 -0.052 0.000 1.066 221 E HN 0.460 nan 8.360 nan 0.000 0.405 222 T N -0.900 113.606 114.554 -0.079 0.000 2.927 222 T HA 0.269 4.619 4.350 0.000 0.000 0.286 222 T C 1.044 175.696 174.700 -0.080 0.000 1.040 222 T CA -0.950 61.095 62.100 -0.092 0.000 1.010 222 T CB 1.969 70.775 68.868 -0.103 0.000 1.177 222 T HN 0.216 nan 8.240 nan 0.000 0.546 223 K N 0.055 120.403 120.400 -0.087 0.000 2.026 223 K HA -0.128 4.192 4.320 0.000 0.000 0.208 223 K C 2.035 178.597 176.600 -0.063 0.000 1.048 223 K CA 2.031 58.275 56.287 -0.071 0.000 0.929 223 K CB -0.681 31.773 32.500 -0.077 0.000 0.713 223 K HN 0.839 nan 8.250 nan 0.000 0.439 224 T N -2.685 111.822 114.554 -0.077 0.000 3.129 224 T HA 0.119 4.469 4.350 0.000 0.000 0.251 224 T C 0.776 175.448 174.700 -0.046 0.000 1.117 224 T CA 0.549 62.612 62.100 -0.061 0.000 1.034 224 T CB 0.150 68.972 68.868 -0.078 0.000 0.968 224 T HN 0.200 nan 8.240 nan 0.000 0.526 225 S N -0.829 114.839 115.700 -0.052 0.000 2.929 225 S HA -0.129 4.341 4.470 0.000 0.000 0.271 225 S C 0.264 174.835 174.600 -0.048 0.000 1.295 225 S CA 0.642 58.816 58.200 -0.043 0.000 1.277 225 S CB -1.916 61.270 63.200 -0.023 0.000 1.557 225 S HN 0.610 nan 8.310 nan 0.000 0.666 226 V N 3.620 123.498 119.914 -0.059 0.000 2.334 226 V HA 0.430 4.550 4.120 0.000 0.000 0.267 226 V C 0.939 176.980 176.094 -0.087 0.000 1.040 226 V CA -0.076 62.186 62.300 -0.063 0.000 0.866 226 V CB 1.060 32.849 31.823 -0.057 0.000 1.019 226 V HN 0.627 nan 8.190 nan 0.000 0.468 227 S N 6.322 121.965 115.700 -0.094 0.000 2.560 227 S HA 0.409 4.879 4.470 0.000 0.000 0.276 227 S C -0.002 174.497 174.600 -0.169 0.000 1.350 227 S CA -0.358 57.766 58.200 -0.126 0.000 1.024 227 S CB 0.589 63.712 63.200 -0.128 0.000 0.864 227 S HN 0.961 nan 8.310 nan 0.000 0.536 228 R N -0.124 120.255 120.500 -0.202 0.000 2.752 228 R HA 0.554 4.894 4.340 0.000 0.000 0.271 228 R C -1.467 174.680 176.300 -0.254 0.000 1.026 228 R CA -1.042 54.923 56.100 -0.225 0.000 0.901 228 R CB 0.588 30.808 30.300 -0.132 0.000 1.243 228 R HN 0.683 nan 8.270 nan 0.000 0.463 229 H N 0.351 119.398 119.070 -0.038 0.000 2.502 229 H HA 0.518 5.074 4.556 0.001 0.000 0.338 229 H C -0.298 174.976 175.328 -0.090 0.000 1.155 229 H CA -0.624 55.362 56.048 -0.103 0.000 1.237 229 H CB 1.489 31.223 29.762 -0.046 0.000 1.534 229 H HN 0.309 nan 8.280 nan 0.000 0.523 230 I N 2.772 123.243 120.570 -0.165 0.000 2.509 230 I HA 0.215 4.386 4.170 0.000 0.000 0.293 230 I C -0.570 175.267 176.117 -0.465 0.000 1.020 230 I CA -0.661 60.507 61.300 -0.219 0.000 1.088 230 I CB 1.126 38.936 38.000 -0.317 0.000 1.267 230 I HN 0.441 nan 8.210 nan 0.000 0.430 231 Y N 4.868 124.992 120.300 -0.293 0.000 2.598 231 Y HA 0.678 5.228 4.550 0.000 0.000 0.340 231 Y C -0.634 175.054 175.900 -0.355 0.000 1.038 231 Y CA -1.122 56.883 58.100 -0.159 0.000 1.100 231 Y CB 1.974 40.574 38.460 0.234 0.000 1.281 231 Y HN 0.274 nan 8.280 nan 0.000 0.488 232 F N 1.966 122.238 119.950 0.536 0.000 2.605 232 F HA 0.533 5.061 4.527 0.000 0.000 0.320 232 F C -0.943 175.156 175.800 0.499 0.000 1.159 232 F CA -0.980 57.276 58.000 0.426 0.000 0.999 232 F CB 1.511 40.698 39.000 0.311 0.000 1.258 232 F HN 0.397 nan 8.300 nan 0.000 0.464 233 F N -0.495 119.699 119.950 0.407 0.000 2.869 233 F HA 0.704 5.231 4.527 0.000 0.000 0.325 233 F C -0.558 175.390 175.800 0.248 0.000 1.184 233 F CA -1.543 56.620 58.000 0.272 0.000 0.951 233 F CB 1.241 40.382 39.000 0.235 0.000 1.421 233 F HN 0.222 nan 8.300 nan 0.000 0.501 234 S N 0.873 116.769 115.700 0.327 0.000 2.439 234 S HA 0.719 5.189 4.470 0.000 0.000 0.282 234 S C -0.497 174.357 174.600 0.423 0.000 1.170 234 S CA -0.158 58.198 58.200 0.260 0.000 1.054 234 S CB -0.176 63.143 63.200 0.197 0.000 0.956 234 S HN 1.028 nan 8.310 nan 0.000 0.490 235 A N 5.570 128.559 122.820 0.281 0.000 2.317 235 A HA 0.629 4.949 4.320 0.000 0.000 0.327 235 A C 0.163 177.825 177.584 0.129 0.000 1.178 235 A CA -0.887 51.295 52.037 0.241 0.000 0.817 235 A CB 0.718 19.760 19.000 0.070 0.000 1.189 235 A HN 0.832 nan 8.150 nan 0.000 0.489 236 R N 2.137 122.550 120.500 -0.146 0.000 2.234 236 R HA 0.562 4.902 4.340 0.000 0.000 0.324 236 R C 0.292 176.399 176.300 -0.322 0.000 1.054 236 R CA 1.181 56.997 56.100 -0.472 0.000 0.912 236 R CB -0.021 29.416 30.300 -1.437 0.000 1.030 236 R HN 1.699 nan 8.270 nan 0.000 0.455 237 G N 3.706 112.386 108.800 -0.200 0.000 2.278 237 G HA2 -0.122 3.838 3.960 0.000 0.000 0.265 237 G HA3 -0.122 3.838 3.960 0.000 0.000 0.265 237 G C -0.153 174.689 174.900 -0.095 0.000 1.329 237 G CA -0.574 44.418 45.100 -0.179 0.000 1.017 237 G HN 0.528 nan 8.290 nan 0.000 0.472 238 R N -0.634 119.810 120.500 -0.092 0.000 2.307 238 R HA 0.244 4.584 4.340 0.000 0.000 0.199 238 R C 0.043 176.372 176.300 0.048 0.000 1.000 238 R CA 0.767 56.857 56.100 -0.017 0.000 1.023 238 R CB -0.153 30.141 30.300 -0.010 0.000 0.908 238 R HN 0.320 nan 8.270 nan 0.000 0.473 239 I N -0.219 120.360 120.570 0.015 0.000 2.499 239 I HA 0.157 4.327 4.170 0.000 0.000 0.288 239 I C -1.077 175.123 176.117 0.138 0.000 1.048 239 I CA -0.912 60.468 61.300 0.134 0.000 1.062 239 I CB 2.120 40.159 38.000 0.065 0.000 1.238 239 I HN -0.219 nan 8.210 nan 0.000 0.426 240 D N 7.216 127.798 120.400 0.304 0.000 2.473 240 D HA 0.459 5.100 4.640 0.000 0.000 0.253 240 D C -2.159 174.362 176.300 0.367 0.000 1.233 240 D CA -1.853 52.307 54.000 0.267 0.000 0.908 240 D CB 2.425 43.389 40.800 0.274 0.000 1.170 240 D HN 0.078 nan 8.370 nan 0.000 0.558 241 P HA -0.185 nan 4.420 nan 0.000 0.216 241 P C 1.594 179.066 177.300 0.288 0.000 1.154 241 P CA 1.015 64.250 63.100 0.226 0.000 0.865 241 P CB 0.226 31.919 31.700 -0.012 0.000 0.789 242 L N -1.456 119.899 121.223 0.220 0.000 2.129 242 L HA -0.180 4.160 4.340 0.000 0.000 0.212 242 L C 2.311 179.301 176.870 0.201 0.000 1.087 242 L CA 1.332 56.286 54.840 0.191 0.000 0.757 242 L CB -0.977 41.169 42.059 0.145 0.000 0.896 242 L HN -0.081 nan 8.230 nan 0.000 0.434 243 V N -1.341 118.720 119.914 0.245 0.000 2.307 243 V HA -0.293 3.827 4.120 0.000 0.000 0.245 243 V C 2.128 178.219 176.094 -0.005 0.000 1.045 243 V CA 1.714 64.072 62.300 0.097 0.000 1.024 243 V CB -0.694 31.134 31.823 0.008 0.000 0.651 243 V HN 0.306 nan 8.190 nan 0.000 0.449 244 Y N -0.540 119.831 120.300 0.118 0.000 2.352 244 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 244 Y C 2.074 178.028 175.900 0.091 0.000 1.136 244 Y CA 1.092 59.279 58.100 0.144 0.000 1.227 244 Y CB -0.430 38.163 38.460 0.223 0.000 0.991 244 Y HN 0.210 nan 8.280 nan 0.000 0.545 245 L N 0.327 121.632 121.223 0.135 0.000 2.044 245 L HA -0.140 4.200 4.340 0.000 0.000 0.205 245 L C 2.075 178.807 176.870 -0.230 0.000 1.075 245 L CA 2.049 56.786 54.840 -0.171 0.000 0.747 245 L CB -0.945 40.937 42.059 -0.296 0.000 0.903 245 L HN 0.152 nan 8.230 nan 0.000 0.435 246 D N -0.375 119.949 120.400 -0.128 0.000 2.103 246 D HA -0.255 4.386 4.640 0.000 0.000 0.190 246 D C 1.884 178.161 176.300 -0.038 0.000 0.997 246 D CA 1.778 55.733 54.000 -0.075 0.000 0.833 246 D CB -0.084 40.761 40.800 0.075 0.000 0.961 246 D HN 0.416 nan 8.370 nan 0.000 0.447 247 E N -0.668 119.516 120.200 -0.027 0.000 2.204 247 E HA -0.149 4.202 4.350 0.000 0.000 0.195 247 E C 1.994 178.586 176.600 -0.013 0.000 0.990 247 E CA 0.357 56.747 56.400 -0.016 0.000 0.821 247 E CB -0.589 29.087 29.700 -0.040 0.000 0.750 247 E HN 0.469 nan 8.360 nan 0.000 0.477 248 F N 1.486 121.288 119.950 -0.247 0.000 2.039 248 F HA -0.111 4.416 4.527 0.000 0.000 0.294 248 F C 2.139 177.773 175.800 -0.277 0.000 1.130 248 F CA 1.104 58.875 58.000 -0.382 0.000 1.189 248 F CB -0.765 37.617 39.000 -1.031 0.000 0.983 248 F HN -0.110 nan 8.300 nan 0.000 0.471 249 L N 0.534 121.221 121.223 -0.893 0.000 2.051 249 L HA -0.285 4.055 4.340 0.000 0.000 0.214 249 L C 2.769 179.564 176.870 -0.125 0.000 1.076 249 L CA 1.804 56.133 54.840 -0.853 0.000 0.758 249 L CB -0.723 40.774 42.059 -0.937 0.000 0.890 249 L HN 0.150 nan 8.230 nan 0.000 0.433 250 R N -0.053 120.425 120.500 -0.036 0.000 2.081 250 R HA -0.124 4.216 4.340 0.000 0.000 0.235 250 R C 1.512 177.820 176.300 0.012 0.000 1.131 250 R CA 1.706 57.848 56.100 0.070 0.000 0.960 250 R CB -0.479 29.865 30.300 0.074 0.000 0.856 250 R HN 0.450 nan 8.270 nan 0.000 0.436 251 N N -0.425 118.261 118.700 -0.024 0.000 2.280 251 N HA 0.054 4.795 4.740 0.000 0.000 0.192 251 N C -0.585 174.921 175.510 -0.006 0.000 1.109 251 N CA 0.093 53.141 53.050 -0.002 0.000 0.855 251 N CB 0.858 39.365 38.487 0.034 0.000 0.974 251 N HN -0.054 nan 8.380 nan 0.000 0.482 252 S N -0.191 115.469 115.700 -0.066 0.000 2.638 252 S HA 0.521 4.991 4.470 0.000 0.000 0.302 252 S C -0.698 173.886 174.600 -0.026 0.000 1.096 252 S CA -0.919 57.256 58.200 -0.041 0.000 0.953 252 S CB 1.954 65.058 63.200 -0.161 0.000 1.107 252 S HN 0.197 nan 8.310 nan 0.000 0.503 253 E N -0.012 120.115 120.200 -0.122 0.000 2.393 253 E HA 0.558 4.908 4.350 0.000 0.000 0.273 253 E C -3.174 173.065 176.600 -0.602 0.000 0.918 253 E CA -2.471 53.556 56.400 -0.621 0.000 0.773 253 E CB 0.275 29.691 29.700 -0.473 0.000 1.275 253 E HN 0.152 nan 8.360 nan 0.000 0.451 254 P HA -0.027 nan 4.420 nan 0.000 0.269 254 P C -0.990 176.105 177.300 -0.341 0.000 1.205 254 P CA -0.057 62.663 63.100 -0.635 0.000 0.780 254 P CB 0.410 31.561 31.700 -0.916 0.000 0.858 255 V N 2.747 122.560 119.914 -0.168 0.000 2.638 255 V HA 0.232 4.352 4.120 0.000 0.000 0.306 255 V C 0.051 176.169 176.094 0.040 0.000 1.052 255 V CA -0.904 61.369 62.300 -0.046 0.000 0.885 255 V CB 1.816 33.693 31.823 0.090 0.000 0.999 255 V HN 0.448 nan 8.190 nan 0.000 0.424 256 L N 4.158 125.421 121.223 0.067 0.000 2.562 256 L HA 0.264 4.604 4.340 0.000 0.000 0.271 256 L C 0.786 177.760 176.870 0.173 0.000 1.167 256 L CA -0.258 54.707 54.840 0.209 0.000 0.917 256 L CB 0.354 42.497 42.059 0.141 0.000 1.187 256 L HN 0.752 nan 8.230 nan 0.000 0.482 257 K N 6.056 126.581 120.400 0.208 0.000 2.466 257 K HA -0.066 4.254 4.320 0.000 0.000 0.278 257 K C -0.011 176.640 176.600 0.086 0.000 1.048 257 K CA 0.374 56.739 56.287 0.130 0.000 1.088 257 K CB 0.252 32.818 32.500 0.109 0.000 0.884 257 K HN 0.667 nan 8.250 nan 0.000 0.478 258 R N 3.072 123.615 120.500 0.072 0.000 2.641 258 R HA 0.205 4.545 4.340 0.000 0.000 0.269 258 R C -0.850 175.482 176.300 0.054 0.000 1.074 258 R CA -0.621 55.516 56.100 0.062 0.000 1.133 258 R CB 0.705 31.045 30.300 0.067 0.000 1.029 258 R HN 0.460 nan 8.270 nan 0.000 0.488 259 V N 4.299 124.246 119.914 0.055 0.000 2.461 259 V HA 0.107 4.228 4.120 0.000 0.000 0.275 259 V C -0.006 176.170 176.094 0.136 0.000 1.047 259 V CA -0.159 62.174 62.300 0.056 0.000 0.955 259 V CB 1.303 33.128 31.823 0.004 0.000 0.988 259 V HN 0.796 nan 8.190 nan 0.000 0.471 260 N N 6.427 125.199 118.700 0.120 0.000 2.598 260 N HA 0.346 5.087 4.740 0.000 0.000 0.309 260 N C -0.248 175.350 175.510 0.146 0.000 1.645 260 N CA -0.292 52.839 53.050 0.134 0.000 0.936 260 N CB 0.616 39.114 38.487 0.017 0.000 1.323 260 N HN 0.884 nan 8.380 nan 0.000 0.497 261 R N -3.023 117.680 120.500 0.338 0.000 3.652 261 R HA 0.011 4.351 4.340 0.000 0.000 0.274 261 R C -0.854 175.518 176.300 0.120 0.000 0.967 261 R CA -0.729 55.549 56.100 0.297 0.000 0.907 261 R CB -0.948 29.390 30.300 0.064 0.000 1.311 261 R HN -0.028 nan 8.270 nan 0.000 0.552 262 T N -0.503 114.087 114.554 0.060 0.000 3.820 262 T HA 0.347 4.697 4.350 0.000 0.000 0.224 262 T C 0.690 175.389 174.700 -0.002 0.000 0.869 262 T CA 0.150 62.223 62.100 -0.046 0.000 0.932 262 T CB -0.247 68.655 68.868 0.056 0.000 1.259 262 T HN 0.726 nan 8.240 nan 0.000 0.676 267 S N -0.375 115.318 115.700 -0.011 0.000 2.847 267 S HA 0.265 4.735 4.470 0.000 0.000 0.254 267 S C 0.158 174.748 174.600 -0.015 0.000 1.039 267 S CA -0.431 57.760 58.200 -0.015 0.000 1.113 267 S CB -0.768 62.424 63.200 -0.014 0.000 1.092 267 S HN 0.910 nan 8.310 nan 0.000 0.620 268 N N 2.479 121.171 118.700 -0.012 0.000 2.381 268 N HA 0.210 4.950 4.740 0.000 0.000 0.241 268 N C -0.323 175.177 175.510 -0.017 0.000 1.279 268 N CA 0.046 53.089 53.050 -0.013 0.000 0.896 268 N CB 0.459 38.941 38.487 -0.009 0.000 1.118 268 N HN 0.090 nan 8.380 nan 0.000 0.438 269 K N -0.231 120.157 120.400 -0.020 0.000 2.349 269 K HA 0.435 4.755 4.320 0.000 0.000 0.243 269 K C -0.654 175.931 176.600 -0.025 0.000 1.058 269 K CA -0.646 55.626 56.287 -0.027 0.000 0.871 269 K CB 1.501 33.979 32.500 -0.037 0.000 1.337 269 K HN 0.815 nan 8.250 nan 0.000 0.469 270 Q N 1.115 120.893 119.800 -0.037 0.000 3.534 270 Q HA -0.041 4.299 4.340 0.000 0.000 0.139 270 Q C -0.502 175.471 176.000 -0.045 0.000 0.951 270 Q CA 0.144 55.927 55.803 -0.033 0.000 1.317 270 Q CB 0.063 28.801 28.738 -0.001 0.000 1.398 270 Q HN 0.736 nan 8.270 nan 0.000 0.621 271 E N 2.851 122.970 120.200 -0.135 0.000 2.216 271 E HA 0.079 4.429 4.350 0.000 0.000 0.192 271 E C -0.340 176.291 176.600 0.052 0.000 0.973 271 E CA 0.341 56.638 56.400 -0.172 0.000 0.851 271 E CB 0.330 29.753 29.700 -0.462 0.000 0.804 271 E HN 0.526 nan 8.360 nan 0.000 0.477 272 Y N 1.614 121.955 120.300 0.067 0.000 2.468 272 Y HA 0.317 4.867 4.550 0.001 0.000 0.342 272 Y C -0.185 175.784 175.900 0.115 0.000 1.021 272 Y CA -1.502 56.656 58.100 0.097 0.000 1.079 272 Y CB 1.823 40.361 38.460 0.131 0.000 1.226 272 Y HN -0.041 nan 8.280 nan 0.000 0.460 273 Q N 2.001 121.984 119.800 0.304 0.000 2.304 273 Q HA 0.266 4.606 4.340 0.000 0.000 0.270 273 Q C -0.340 175.812 176.000 0.254 0.000 1.035 273 Q CA -0.821 55.110 55.803 0.213 0.000 0.781 273 Q CB 2.317 31.130 28.738 0.125 0.000 1.261 273 Q HN 0.775 nan 8.270 nan 0.000 0.444 274 L N 2.271 123.661 121.223 0.280 0.000 2.230 274 L HA -0.099 4.241 4.340 0.000 0.000 0.217 274 L C -0.379 176.721 176.870 0.384 0.000 1.090 274 L CA 2.114 57.176 54.840 0.371 0.000 0.771 274 L CB -0.076 42.188 42.059 0.341 0.000 0.892 274 L HN 0.732 nan 8.230 nan 0.000 0.438 275 L N -2.504 118.864 121.223 0.241 0.000 2.403 275 L HA 0.354 4.694 4.340 0.000 0.000 0.253 275 L C -0.074 176.903 176.870 0.178 0.000 1.045 275 L CA -1.139 53.844 54.840 0.239 0.000 0.845 275 L CB 1.560 43.727 42.059 0.180 0.000 1.447 275 L HN -0.332 nan 8.230 nan 0.000 0.411 276 K N 0.281 120.807 120.400 0.209 0.000 2.126 276 K HA 0.138 4.459 4.320 0.000 0.000 0.257 276 K C -0.082 176.650 176.600 0.219 0.000 1.007 276 K CA -0.589 55.808 56.287 0.184 0.000 0.928 276 K CB 0.954 33.563 32.500 0.182 0.000 1.013 276 K HN 0.514 nan 8.250 nan 0.000 0.473 277 D N 0.859 121.369 120.400 0.184 0.000 2.149 277 D HA -0.100 4.541 4.640 0.000 0.000 0.201 277 D C 0.823 177.277 176.300 0.257 0.000 0.972 277 D CA 1.202 55.336 54.000 0.223 0.000 0.835 277 D CB 0.161 41.047 40.800 0.142 0.000 0.966 277 D HN 0.399 nan 8.370 nan 0.000 0.476 278 N N 1.003 119.803 118.700 0.166 0.000 2.461 278 N HA -0.046 4.694 4.740 0.000 0.000 0.188 278 N C 1.813 177.358 175.510 0.059 0.000 1.134 278 N CA -0.074 53.035 53.050 0.098 0.000 0.878 278 N CB 0.180 38.716 38.487 0.081 0.000 0.972 278 N HN 0.149 nan 8.380 nan 0.000 0.456 279 L N 0.842 122.139 121.223 0.123 0.000 2.081 279 L HA -0.101 4.240 4.340 0.000 0.000 0.212 279 L C 2.002 178.771 176.870 -0.169 0.000 1.080 279 L CA 1.361 56.236 54.840 0.057 0.000 0.754 279 L CB -0.924 41.245 42.059 0.184 0.000 0.893 279 L HN -0.026 nan 8.230 nan 0.000 0.433 280 V N -0.387 119.249 119.914 -0.463 0.000 2.469 280 V HA -0.334 3.786 4.120 0.000 0.000 0.251 280 V C 2.878 178.790 176.094 -0.304 0.000 1.064 280 V CA 2.107 63.944 62.300 -0.770 0.000 1.066 280 V CB -0.428 30.548 31.823 -1.412 0.000 0.667 280 V HN 0.651 nan 8.190 nan 0.000 0.461 281 R N 1.252 121.645 120.500 -0.178 0.000 2.070 281 R HA -0.119 4.222 4.340 0.000 0.000 0.232 281 R C 2.667 178.925 176.300 -0.071 0.000 1.138 281 R CA 2.296 58.343 56.100 -0.088 0.000 0.936 281 R CB -0.968 29.312 30.300 -0.033 0.000 0.839 281 R HN 0.707 nan 8.270 nan 0.000 0.429 282 S N -0.894 114.771 115.700 -0.059 0.000 2.442 282 S HA -0.177 4.294 4.470 0.000 0.000 0.236 282 S C 1.981 176.458 174.600 -0.205 0.000 1.007 282 S CA 1.006 59.187 58.200 -0.033 0.000 0.965 282 S CB -0.597 62.653 63.200 0.084 0.000 0.773 282 S HN 0.500 nan 8.310 nan 0.000 0.504 283 Y N 2.945 122.955 120.300 -0.484 0.000 2.286 283 Y HA 0.082 4.633 4.550 0.000 0.000 0.293 283 Y C 2.071 177.849 175.900 -0.204 0.000 1.124 283 Y CA 1.335 59.090 58.100 -0.574 0.000 1.178 283 Y CB -0.465 37.682 38.460 -0.522 0.000 1.010 283 Y HN 0.217 nan 8.280 nan 0.000 0.536 284 N N 0.545 119.161 118.700 -0.140 0.000 2.080 284 N HA -0.153 4.587 4.740 0.000 0.000 0.189 284 N C 1.712 177.161 175.510 -0.101 0.000 1.036 284 N CA 1.637 54.620 53.050 -0.112 0.000 0.846 284 N CB -0.408 38.053 38.487 -0.043 0.000 1.015 284 N HN 0.347 nan 8.380 nan 0.000 0.423 285 K N 0.953 121.316 120.400 -0.061 0.000 2.160 285 K HA -0.072 4.248 4.320 0.000 0.000 0.206 285 K C 2.026 178.606 176.600 -0.033 0.000 1.047 285 K CA 1.223 57.492 56.287 -0.029 0.000 0.930 285 K CB -0.121 32.378 32.500 -0.001 0.000 0.720 285 K HN 0.155 nan 8.250 nan 0.000 0.450 286 A N 1.428 124.240 122.820 -0.013 0.000 1.855 286 A HA -0.133 4.187 4.320 0.000 0.000 0.215 286 A C 2.142 179.626 177.584 -0.167 0.000 1.191 286 A CA 1.204 53.271 52.037 0.049 0.000 0.613 286 A CB -0.650 18.601 19.000 0.418 0.000 0.829 286 A HN 0.153 nan 8.150 nan 0.000 0.442 287 L N -0.803 120.254 121.223 -0.277 0.000 2.046 287 L HA -0.215 4.126 4.340 0.000 0.000 0.208 287 L C 2.585 179.272 176.870 -0.305 0.000 1.077 287 L CA 1.808 56.368 54.840 -0.466 0.000 0.747 287 L CB -0.401 41.359 42.059 -0.498 0.000 0.896 287 L HN 0.381 nan 8.230 nan 0.000 0.432 288 K N 0.776 121.095 120.400 -0.135 0.000 1.977 288 K HA -0.223 4.098 4.320 0.000 0.000 0.218 288 K C 2.042 178.603 176.600 -0.065 0.000 1.051 288 K CA 1.835 58.098 56.287 -0.041 0.000 0.953 288 K CB -0.166 32.323 32.500 -0.018 0.000 0.727 288 K HN 0.046 nan 8.250 nan 0.000 0.445 289 K N -0.164 120.188 120.400 -0.080 0.000 1.973 289 K HA -0.123 4.197 4.320 0.000 0.000 0.210 289 K C 1.566 178.090 176.600 -0.127 0.000 1.045 289 K CA 1.590 57.830 56.287 -0.079 0.000 0.937 289 K CB -0.398 32.065 32.500 -0.062 0.000 0.721 289 K HN 0.208 nan 8.250 nan 0.000 0.438 290 N N 1.101 119.686 118.700 -0.193 0.000 2.523 290 N HA -0.033 4.708 4.740 0.000 0.000 0.208 290 N C -0.912 174.386 175.510 -0.352 0.000 1.313 290 N CA -0.042 52.842 53.050 -0.275 0.000 0.853 290 N CB -0.149 38.117 38.487 -0.370 0.000 1.090 290 N HN 0.127 nan 8.380 nan 0.000 0.463 291 A N 1.301 123.967 122.820 -0.256 0.000 2.507 291 A HA 0.093 4.414 4.320 0.000 0.000 0.281 291 A C -1.050 176.437 177.584 -0.162 0.000 1.154 291 A CA -0.852 51.054 52.037 -0.217 0.000 0.828 291 A CB -0.035 18.961 19.000 -0.008 0.000 1.069 291 A HN 0.436 nan 8.150 nan 0.000 0.522 292 P HA 0.079 nan 4.420 nan 0.000 0.245 292 P C -0.770 176.276 177.300 -0.425 0.000 1.212 292 P CA 0.821 63.764 63.100 -0.262 0.000 0.774 292 P CB -0.053 31.505 31.700 -0.237 0.000 0.999 293 Y N -1.268 119.114 120.300 0.136 0.000 2.581 293 Y HA 0.136 4.686 4.550 0.000 0.000 0.337 293 Y C 1.745 177.750 175.900 0.175 0.000 1.108 293 Y CA -0.623 57.586 58.100 0.182 0.000 1.033 293 Y CB 1.204 39.814 38.460 0.250 0.000 1.318 293 Y HN -0.314 nan 8.280 nan 0.000 0.459 294 S N 0.456 116.286 115.700 0.216 0.000 2.423 294 S HA -0.164 4.306 4.470 0.000 0.000 0.231 294 S C 1.738 176.366 174.600 0.047 0.000 1.014 294 S CA 1.379 59.644 58.200 0.108 0.000 0.965 294 S CB -0.294 62.947 63.200 0.068 0.000 0.785 294 S HN 0.787 nan 8.310 nan 0.000 0.495 295 I N 0.108 120.671 120.570 -0.012 0.000 2.454 295 I HA -0.111 4.059 4.170 0.000 0.000 0.254 295 I C 1.217 177.167 176.117 -0.278 0.000 1.156 295 I CA 1.323 62.492 61.300 -0.219 0.000 1.433 295 I CB -0.135 37.646 38.000 -0.365 0.000 1.082 295 I HN 0.243 nan 8.210 nan 0.000 0.432 296 F N 0.499 120.458 119.950 0.014 0.000 2.802 296 F HA 0.123 4.650 4.527 0.000 0.000 0.300 296 F C 2.250 178.036 175.800 -0.023 0.000 1.168 296 F CA 0.584 58.581 58.000 -0.004 0.000 1.433 296 F CB -0.395 38.599 39.000 -0.011 0.000 1.115 296 F HN 0.068 nan 8.300 nan 0.000 0.582 297 A N 0.145 123.026 122.820 0.101 0.000 2.132 297 A HA 0.176 4.496 4.320 0.000 0.000 0.213 297 A C 1.055 178.640 177.584 0.003 0.000 1.154 297 A CA -0.042 52.025 52.037 0.050 0.000 0.753 297 A CB -0.617 18.405 19.000 0.037 0.000 0.826 297 A HN 0.228 nan 8.150 nan 0.000 0.469 298 I N 1.029 121.569 120.570 -0.050 0.000 2.618 298 I HA 0.031 4.201 4.170 0.000 0.000 0.284 298 I C 0.638 176.734 176.117 -0.034 0.000 1.146 298 I CA -0.025 61.221 61.300 -0.091 0.000 1.425 298 I CB 0.573 38.448 38.000 -0.208 0.000 1.383 298 I HN 0.141 nan 8.210 nan 0.000 0.562 299 K N 6.769 127.161 120.400 -0.013 0.000 2.322 299 K HA 0.070 4.390 4.320 0.000 0.000 0.283 299 K C 0.298 176.905 176.600 0.011 0.000 1.042 299 K CA -0.049 56.243 56.287 0.009 0.000 0.958 299 K CB 0.376 32.887 32.500 0.019 0.000 0.984 299 K HN 0.730 nan 8.250 nan 0.000 0.473 300 N N 0.835 119.548 118.700 0.022 0.000 2.925 300 N HA -0.138 4.602 4.740 0.000 0.000 0.244 300 N C 0.129 175.657 175.510 0.030 0.000 1.000 300 N CA 1.110 54.179 53.050 0.030 0.000 0.895 300 N CB -1.358 37.147 38.487 0.030 0.000 1.119 300 N HN 0.793 nan 8.380 nan 0.000 0.569 301 G N 0.983 109.792 108.800 0.014 0.000 2.588 301 G HA2 0.486 4.447 3.960 0.000 0.000 0.281 301 G HA3 0.486 4.447 3.960 0.000 0.000 0.281 301 G C -2.259 172.671 174.900 0.051 0.000 1.236 301 G CA -0.571 44.529 45.100 0.001 0.000 0.969 301 G HN -0.002 nan 8.290 nan 0.000 0.504 302 P HA 0.301 nan 4.420 nan 0.000 0.276 302 P C -0.540 176.859 177.300 0.165 0.000 1.243 302 P CA -0.144 63.048 63.100 0.153 0.000 0.768 302 P CB 2.195 34.040 31.700 0.242 0.000 0.856 303 K N 1.882 122.416 120.400 0.222 0.000 2.494 303 K HA 0.058 4.379 4.320 0.000 0.000 0.244 303 K C 2.212 179.013 176.600 0.336 0.000 1.137 303 K CA 1.348 57.804 56.287 0.282 0.000 0.872 303 K CB -1.042 31.555 32.500 0.163 0.000 1.456 303 K HN 0.435 nan 8.250 nan 0.000 0.435 304 S N 0.576 116.438 115.700 0.270 0.000 2.406 304 S HA -0.093 4.377 4.470 0.000 0.000 0.228 304 S C 1.788 176.495 174.600 0.179 0.000 1.020 304 S CA 0.869 59.256 58.200 0.312 0.000 0.965 304 S CB -0.518 62.759 63.200 0.129 0.000 0.798 304 S HN 0.222 nan 8.310 nan 0.000 0.488 305 H N 0.843 119.944 119.070 0.052 0.000 2.518 305 H HA 0.087 4.644 4.556 0.000 0.000 0.289 305 H C 1.870 177.038 175.328 -0.266 0.000 1.051 305 H CA 0.940 56.893 56.048 -0.159 0.000 1.280 305 H CB -0.356 29.273 29.762 -0.221 0.000 1.380 305 H HN 0.410 nan 8.280 nan 0.000 0.566 306 I N 0.411 121.079 120.570 0.164 0.000 2.264 306 I HA -0.159 4.011 4.170 0.000 0.000 0.248 306 I C 2.542 178.798 176.117 0.232 0.000 1.111 306 I CA 1.419 62.868 61.300 0.248 0.000 1.382 306 I CB -0.650 37.625 38.000 0.458 0.000 1.060 306 I HN 0.214 nan 8.210 nan 0.000 0.418 307 G N -0.213 108.710 108.800 0.206 0.000 2.442 307 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 307 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 307 G C 1.924 176.867 174.900 0.072 0.000 1.141 307 G CA 0.889 46.018 45.100 0.049 0.000 0.763 307 G HN 0.380 nan 8.290 nan 0.000 0.554 308 R N -0.484 120.030 120.500 0.022 0.000 2.055 308 R HA -0.010 4.330 4.340 0.000 0.000 0.228 308 R C 2.371 178.740 176.300 0.116 0.000 1.143 308 R CA 1.357 57.470 56.100 0.021 0.000 0.945 308 R CB -0.473 29.829 30.300 0.004 0.000 0.841 308 R HN 0.579 nan 8.270 nan 0.000 0.429 309 H N 0.121 119.270 119.070 0.132 0.000 2.353 309 H HA -0.179 4.377 4.556 0.000 0.000 0.298 309 H C 2.190 177.584 175.328 0.109 0.000 1.103 309 H CA 1.575 57.681 56.048 0.096 0.000 1.293 309 H CB -0.050 29.750 29.762 0.062 0.000 1.372 309 H HN 0.181 nan 8.280 nan 0.000 0.501 310 L N -0.279 121.105 121.223 0.269 0.000 1.976 310 L HA -0.222 4.118 4.340 0.000 0.000 0.209 310 L C 2.633 179.702 176.870 0.331 0.000 1.071 310 L CA 1.170 56.161 54.840 0.252 0.000 0.746 310 L CB -0.284 41.896 42.059 0.201 0.000 0.890 310 L HN 0.327 nan 8.230 nan 0.000 0.432 311 M N -0.313 119.482 119.600 0.324 0.000 2.202 311 M HA -0.162 4.318 4.480 0.000 0.000 0.262 311 M C 2.100 178.475 176.300 0.124 0.000 1.063 311 M CA 1.947 57.273 55.300 0.042 0.000 1.097 311 M CB -0.823 31.562 32.600 -0.360 0.000 1.382 311 M HN 0.124 nan 8.290 nan 0.000 0.413 312 T N 0.092 114.727 114.554 0.135 0.000 2.595 312 T HA -0.147 4.204 4.350 0.000 0.000 0.264 312 T C 1.880 176.643 174.700 0.106 0.000 1.058 312 T CA 2.178 64.351 62.100 0.123 0.000 1.166 312 T CB -0.634 68.332 68.868 0.163 0.000 0.863 312 T HN 0.487 nan 8.240 nan 0.000 0.415 313 S N 1.187 116.961 115.700 0.123 0.000 2.359 313 S HA -0.135 4.335 4.470 0.000 0.000 0.223 313 S C 1.664 176.319 174.600 0.091 0.000 1.039 313 S CA 1.470 59.722 58.200 0.088 0.000 1.042 313 S CB -0.730 62.524 63.200 0.091 0.000 0.915 313 S HN 0.495 nan 8.310 nan 0.000 0.439 314 F N 1.993 121.955 119.950 0.019 0.000 2.085 314 F HA -0.220 4.307 4.527 0.000 0.000 0.299 314 F C 1.894 177.682 175.800 -0.020 0.000 1.096 314 F CA 1.336 59.334 58.000 -0.003 0.000 1.227 314 F CB -0.533 38.452 39.000 -0.026 0.000 0.983 314 F HN 0.114 nan 8.300 nan 0.000 0.482 315 L N 0.445 121.620 121.223 -0.080 0.000 2.056 315 L HA -0.155 4.186 4.340 0.000 0.000 0.207 315 L C 2.938 179.700 176.870 -0.181 0.000 1.078 315 L CA 2.061 56.795 54.840 -0.178 0.000 0.749 315 L CB -1.315 40.741 42.059 -0.005 0.000 0.901 315 L HN 0.449 nan 8.230 nan 0.000 0.433 316 S N -1.090 114.547 115.700 -0.106 0.000 2.368 316 S HA -0.247 4.223 4.470 0.000 0.000 0.225 316 S C 1.939 176.479 174.600 -0.100 0.000 1.030 316 S CA 1.428 59.573 58.200 -0.092 0.000 0.999 316 S CB -0.640 62.523 63.200 -0.061 0.000 0.844 316 S HN 0.445 nan 8.310 nan 0.000 0.459 317 M N 0.795 120.328 119.600 -0.113 0.000 2.539 317 M HA 0.063 4.543 4.480 0.000 0.000 0.261 317 M C 0.941 177.169 176.300 -0.120 0.000 1.069 317 M CA 0.949 56.189 55.300 -0.099 0.000 1.081 317 M CB -0.380 32.171 32.600 -0.082 0.000 1.412 317 M HN 0.203 nan 8.290 nan 0.000 0.482 318 K N -0.019 120.273 120.400 -0.180 0.000 2.397 318 K HA 0.294 4.615 4.320 0.000 0.000 0.202 318 K C 1.258 177.841 176.600 -0.029 0.000 1.022 318 K CA 0.550 56.762 56.287 -0.125 0.000 1.141 318 K CB 0.567 32.905 32.500 -0.270 0.000 0.857 318 K HN 0.458 nan 8.250 nan 0.000 0.514 319 G N 1.651 110.425 108.800 -0.043 0.000 2.377 319 G HA2 -0.308 3.652 3.960 0.000 0.000 0.250 319 G HA3 -0.308 3.652 3.960 0.000 0.000 0.250 319 G C 0.602 175.466 174.900 -0.059 0.000 1.039 319 G CA 0.269 45.361 45.100 -0.014 0.000 0.625 319 G HN 0.347 nan 8.290 nan 0.000 0.526 320 L N 2.836 123.984 121.223 -0.124 0.000 3.168 320 L HA 0.149 4.489 4.340 0.000 0.000 0.253 320 L C 2.540 179.336 176.870 -0.123 0.000 1.384 320 L CA 0.853 55.597 54.840 -0.160 0.000 1.131 320 L CB -1.036 40.880 42.059 -0.239 0.000 1.552 320 L HN 0.537 nan 8.230 nan 0.000 0.431 321 T N -3.548 110.944 114.554 -0.103 0.000 2.857 321 T HA -0.155 4.195 4.350 0.000 0.000 0.266 321 T C 1.479 176.106 174.700 -0.121 0.000 1.048 321 T CA 0.945 62.980 62.100 -0.108 0.000 1.139 321 T CB 0.035 68.840 68.868 -0.105 0.000 0.874 321 T HN 0.384 nan 8.240 nan 0.000 0.455 322 E N 1.612 121.748 120.200 -0.106 0.000 2.097 322 E HA -0.052 4.298 4.350 0.000 0.000 0.196 322 E C 1.960 178.496 176.600 -0.107 0.000 1.000 322 E CA 0.965 57.303 56.400 -0.105 0.000 0.804 322 E CB -0.668 28.987 29.700 -0.076 0.000 0.740 322 E HN 0.317 nan 8.360 nan 0.000 0.454 323 L N 1.093 122.255 121.223 -0.102 0.000 2.349 323 L HA -0.175 4.166 4.340 0.000 0.000 0.220 323 L C 1.669 178.451 176.870 -0.146 0.000 1.130 323 L CA 1.780 56.548 54.840 -0.121 0.000 0.791 323 L CB -0.832 41.154 42.059 -0.123 0.000 0.918 323 L HN 0.137 nan 8.230 nan 0.000 0.444 324 T N -0.391 114.091 114.554 -0.120 0.000 2.614 324 T HA -0.192 4.159 4.350 0.000 0.000 0.263 324 T C 1.624 176.305 174.700 -0.032 0.000 1.055 324 T CA 1.845 63.892 62.100 -0.087 0.000 1.162 324 T CB -0.504 68.306 68.868 -0.096 0.000 0.863 324 T HN 0.528 nan 8.240 nan 0.000 0.414 325 N N 0.721 119.361 118.700 -0.101 0.000 2.089 325 N HA -0.186 4.554 4.740 0.000 0.000 0.198 325 N C 1.838 177.429 175.510 0.134 0.000 1.017 325 N CA 1.478 54.523 53.050 -0.008 0.000 0.880 325 N CB -0.560 37.862 38.487 -0.108 0.000 1.042 325 N HN 0.153 nan 8.380 nan 0.000 0.446 326 V N 1.006 120.915 119.914 -0.009 0.000 2.223 326 V HA -0.194 3.926 4.120 0.000 0.000 0.244 326 V C 2.386 178.424 176.094 -0.093 0.000 1.045 326 V CA 1.531 63.801 62.300 -0.051 0.000 1.000 326 V CB -0.678 31.078 31.823 -0.111 0.000 0.635 326 V HN 0.154 nan 8.190 nan 0.000 0.445 327 V N 1.142 120.934 119.914 -0.204 0.000 2.380 327 V HA -0.230 3.890 4.120 0.000 0.000 0.251 327 V C 2.419 178.425 176.094 -0.147 0.000 1.063 327 V CA 2.255 64.371 62.300 -0.306 0.000 1.055 327 V CB -1.380 30.144 31.823 -0.499 0.000 0.657 327 V HN 0.649 nan 8.190 nan 0.000 0.455 328 G N -1.349 107.451 108.800 0.001 0.000 2.985 328 G HA2 -0.067 3.893 3.960 0.000 0.000 0.209 328 G HA3 -0.067 3.893 3.960 0.000 0.000 0.209 328 G C 0.620 175.461 174.900 -0.098 0.000 1.165 328 G CA 0.391 45.496 45.100 0.008 0.000 0.776 328 G HN 0.664 nan 8.290 nan 0.000 0.541 329 N N -0.988 117.698 118.700 -0.024 0.000 2.746 329 N HA -0.145 4.596 4.740 0.000 0.000 0.250 329 N C -0.751 174.710 175.510 -0.083 0.000 1.055 329 N CA -0.225 52.790 53.050 -0.060 0.000 0.699 329 N CB -0.848 37.568 38.487 -0.119 0.000 0.919 329 N HN 0.336 nan 8.380 nan 0.000 0.548 330 W N 0.972 122.236 121.300 -0.060 0.000 2.218 330 W HA 0.279 4.939 4.660 -0.000 0.000 0.326 330 W C 0.847 177.342 176.519 -0.040 0.000 1.276 330 W CA -0.070 57.249 57.345 -0.043 0.000 1.210 330 W CB 0.782 30.216 29.460 -0.043 0.000 1.143 330 W HN 0.016 nan 8.180 nan 0.000 0.563 331 S N 2.886 118.678 115.700 0.153 0.000 2.525 331 S HA -0.094 4.376 4.470 0.000 0.000 0.285 331 S C 0.093 174.758 174.600 0.108 0.000 1.283 331 S CA -0.442 57.812 58.200 0.090 0.000 1.072 331 S CB 0.138 63.374 63.200 0.060 0.000 0.867 331 S HN 0.403 nan 8.310 nan 0.000 0.492 332 D N 1.386 121.823 120.400 0.061 0.000 2.382 332 D HA 0.092 4.732 4.640 0.000 0.000 0.240 332 D C 0.356 176.677 176.300 0.034 0.000 1.146 332 D CA -0.055 53.971 54.000 0.043 0.000 0.897 332 D CB 0.564 41.375 40.800 0.018 0.000 1.197 332 D HN 0.328 nan 8.370 nan 0.000 0.432 333 K N 2.313 122.726 120.400 0.022 0.000 2.538 333 K HA 0.107 4.427 4.320 0.000 0.000 0.215 333 K C 1.862 178.463 176.600 0.002 0.000 1.345 333 K CA -0.077 56.219 56.287 0.016 0.000 0.985 333 K CB 0.460 32.972 32.500 0.020 0.000 1.116 333 K HN 0.385 nan 8.250 nan 0.000 0.582 334 R N 1.250 121.747 120.500 -0.005 0.000 2.066 334 R HA 0.056 4.396 4.340 0.000 0.000 0.232 334 R C 1.056 177.347 176.300 -0.015 0.000 1.131 334 R CA 1.125 57.218 56.100 -0.013 0.000 0.955 334 R CB -0.220 30.069 30.300 -0.017 0.000 0.851 334 R HN -0.020 nan 8.270 nan 0.000 0.432 335 A N 1.123 123.935 122.820 -0.014 0.000 2.388 335 A HA 0.207 4.528 4.320 0.000 0.000 0.257 335 A C 0.177 177.753 177.584 -0.014 0.000 1.095 335 A CA -0.253 51.771 52.037 -0.020 0.000 0.791 335 A CB 0.824 19.811 19.000 -0.023 0.000 1.029 335 A HN 0.220 nan 8.150 nan 0.000 0.489 336 S N 1.038 116.727 115.700 -0.019 0.000 2.559 336 S HA 0.255 4.726 4.470 0.000 0.000 0.282 336 S C 1.619 176.222 174.600 0.004 0.000 1.336 336 S CA 0.102 58.296 58.200 -0.010 0.000 1.037 336 S CB 0.315 63.504 63.200 -0.018 0.000 0.853 336 S HN 1.510 nan 8.310 nan 0.000 0.523 337 A N 4.368 127.195 122.820 0.012 0.000 1.873 337 A HA -0.096 4.224 4.320 0.000 0.000 0.218 337 A C 2.250 179.855 177.584 0.036 0.000 1.193 337 A CA 2.244 54.294 52.037 0.021 0.000 0.629 337 A CB -1.245 17.767 19.000 0.020 0.000 0.826 337 A HN 0.791 nan 8.150 nan 0.000 0.447 338 V N -0.332 119.612 119.914 0.050 0.000 2.427 338 V HA -0.207 3.913 4.120 0.000 0.000 0.248 338 V C 3.036 179.227 176.094 0.161 0.000 1.051 338 V CA 1.811 64.168 62.300 0.095 0.000 1.048 338 V CB -1.125 30.763 31.823 0.109 0.000 0.666 338 V HN 0.655 nan 8.190 nan 0.000 0.456 339 A N -0.020 122.861 122.820 0.101 0.000 1.908 339 A HA -0.251 4.069 4.320 0.000 0.000 0.218 339 A C 2.370 180.012 177.584 0.097 0.000 1.181 339 A CA 1.942 54.031 52.037 0.086 0.000 0.627 339 A CB -0.469 18.502 19.000 -0.049 0.000 0.818 339 A HN 0.521 nan 8.150 nan 0.000 0.445 340 R N -1.493 119.032 120.500 0.041 0.000 2.090 340 R HA -0.041 4.299 4.340 0.000 0.000 0.228 340 R C 2.139 178.440 176.300 0.000 0.000 1.110 340 R CA 1.577 57.681 56.100 0.007 0.000 0.973 340 R CB -0.506 29.796 30.300 0.003 0.000 0.869 340 R HN 0.475 nan 8.270 nan 0.000 0.440 341 T N -0.416 114.155 114.554 0.027 0.000 2.904 341 T HA -0.068 4.282 4.350 0.000 0.000 0.267 341 T C 1.646 176.343 174.700 -0.005 0.000 1.059 341 T CA 1.751 63.860 62.100 0.015 0.000 1.137 341 T CB 0.109 68.993 68.868 0.028 0.000 0.879 341 T HN 0.484 nan 8.240 nan 0.000 0.467 342 T N -2.303 112.252 114.554 0.001 0.000 3.016 342 T HA 0.232 4.582 4.350 0.000 0.000 0.271 342 T C 1.043 175.581 174.700 -0.271 0.000 0.968 342 T CA -0.334 61.687 62.100 -0.131 0.000 0.891 342 T CB -0.134 68.591 68.868 -0.238 0.000 1.149 342 T HN 0.341 nan 8.240 nan 0.000 0.524 343 Y N 1.646 121.858 120.300 -0.147 0.000 2.426 343 Y HA 0.390 4.939 4.550 -0.001 0.000 0.249 343 Y C 0.742 176.300 175.900 -0.571 0.000 1.103 343 Y CA -0.523 57.447 58.100 -0.216 0.000 1.256 343 Y CB 0.517 38.937 38.460 -0.067 0.000 1.208 343 Y HN 0.086 nan 8.280 nan 0.000 0.519 344 T N 2.067 116.380 114.554 -0.401 0.000 2.729 344 T HA 0.155 4.505 4.350 0.000 0.000 0.296 344 T C 0.100 174.471 174.700 -0.549 0.000 0.928 344 T CA -0.138 61.753 62.100 -0.348 0.000 1.045 344 T CB 0.166 68.947 68.868 -0.146 0.000 0.902 344 T HN 0.311 nan 8.240 nan 0.000 0.500 345 H N 1.910 120.998 119.070 0.031 0.000 2.785 345 H HA 0.311 4.866 4.556 -0.001 0.000 0.268 345 H C 0.200 175.531 175.328 0.006 0.000 1.153 345 H CA -0.192 55.863 56.048 0.012 0.000 1.111 345 H CB 0.953 30.721 29.762 0.010 0.000 1.633 345 H HN 0.526 nan 8.280 nan 0.000 0.576 346 Q N 1.707 121.540 119.800 0.055 0.000 2.271 346 Q HA 0.357 4.698 4.340 0.000 0.000 0.268 346 Q C -0.697 175.306 176.000 0.005 0.000 1.021 346 Q CA -0.705 55.121 55.803 0.039 0.000 0.802 346 Q CB 2.475 31.245 28.738 0.053 0.000 1.282 346 Q HN 0.354 nan 8.270 nan 0.000 0.431 347 I N -0.097 120.465 120.570 -0.014 0.000 2.662 347 I HA 0.426 4.596 4.170 0.000 0.000 0.291 347 I C 0.103 176.217 176.117 -0.005 0.000 1.046 347 I CA -0.544 60.736 61.300 -0.033 0.000 1.361 347 I CB 1.252 39.198 38.000 -0.091 0.000 1.429 347 I HN 0.384 nan 8.210 nan 0.000 0.558 348 T N 4.326 118.876 114.554 -0.008 0.000 2.928 348 T HA 0.353 4.703 4.350 0.000 0.000 0.305 348 T C 0.245 174.962 174.700 0.029 0.000 1.035 348 T CA -0.112 61.991 62.100 0.006 0.000 1.145 348 T CB 0.633 69.496 68.868 -0.007 0.000 0.963 348 T HN 0.780 nan 8.240 nan 0.000 0.545 349 A N 4.013 126.862 122.820 0.047 0.000 2.305 349 A HA 0.606 4.926 4.320 0.000 0.000 0.322 349 A C 0.367 177.966 177.584 0.025 0.000 1.187 349 A CA -0.863 51.225 52.037 0.086 0.000 0.825 349 A CB 0.353 19.412 19.000 0.098 0.000 1.164 349 A HN 0.773 nan 8.150 nan 0.000 0.498 350 I N 2.519 123.087 120.570 -0.003 0.000 2.683 350 I HA 0.076 4.246 4.170 0.000 0.000 0.286 350 I C -1.978 174.125 176.117 -0.024 0.000 1.175 350 I CA -1.148 60.075 61.300 -0.129 0.000 1.429 350 I CB -0.157 37.655 38.000 -0.314 0.000 1.371 350 I HN 0.390 nan 8.210 nan 0.000 0.569 351 P HA 0.091 nan 4.420 nan 0.000 0.268 351 P C 0.285 177.683 177.300 0.162 0.000 1.205 351 P CA -0.113 63.040 63.100 0.089 0.000 0.771 351 P CB 0.678 32.477 31.700 0.166 0.000 0.858 352 D N 0.597 121.104 120.400 0.178 0.000 2.133 352 D HA -0.200 4.440 4.640 0.000 0.000 0.195 352 D C 1.488 177.998 176.300 0.350 0.000 0.997 352 D CA 1.313 55.422 54.000 0.182 0.000 0.840 352 D CB -0.402 40.384 40.800 -0.023 0.000 0.947 352 D HN 0.582 nan 8.370 nan 0.000 0.452 353 H N -0.919 118.316 119.070 0.276 0.000 2.562 353 H HA -0.084 4.472 4.556 0.000 0.000 0.272 353 H C 1.490 176.856 175.328 0.064 0.000 1.019 353 H CA 0.393 56.616 56.048 0.291 0.000 1.160 353 H CB -0.786 29.093 29.762 0.195 0.000 1.334 353 H HN 0.323 nan 8.280 nan 0.000 0.611 354 Y N 1.531 121.563 120.300 -0.447 0.000 2.177 354 Y HA 0.000 4.551 4.550 0.001 0.000 0.291 354 Y C 1.525 177.139 175.900 -0.477 0.000 1.117 354 Y CA 1.015 58.740 58.100 -0.626 0.000 1.114 354 Y CB -0.772 37.209 38.460 -0.797 0.000 1.017 354 Y HN 0.005 nan 8.280 nan 0.000 0.505 355 F N 0.801 120.447 119.950 -0.508 0.000 2.269 355 F HA -0.099 4.428 4.527 0.000 0.000 0.301 355 F C 2.607 178.171 175.800 -0.394 0.000 1.082 355 F CA 1.070 58.633 58.000 -0.729 0.000 1.360 355 F CB -1.257 37.272 39.000 -0.784 0.000 1.041 355 F HN 0.197 nan 8.300 nan 0.000 0.512 356 A N 0.107 122.867 122.820 -0.099 0.000 1.940 356 A HA -0.187 4.133 4.320 0.000 0.000 0.219 356 A C 2.134 179.729 177.584 0.018 0.000 1.176 356 A CA 1.718 53.646 52.037 -0.182 0.000 0.631 356 A CB -0.985 17.472 19.000 -0.905 0.000 0.814 356 A HN 0.377 nan 8.150 nan 0.000 0.446 357 L N -0.578 120.592 121.223 -0.089 0.000 2.240 357 L HA 0.026 4.367 4.340 0.000 0.000 0.211 357 L C 1.903 178.870 176.870 0.161 0.000 1.106 357 L CA 1.352 56.228 54.840 0.061 0.000 0.793 357 L CB 0.097 42.151 42.059 -0.009 0.000 0.927 357 L HN 0.132 nan 8.230 nan 0.000 0.446 358 V N -1.113 118.790 119.914 -0.019 0.000 3.506 358 V HA 0.004 4.125 4.120 0.000 0.000 0.263 358 V C 2.269 178.683 176.094 0.534 0.000 1.203 358 V CA 0.969 63.357 62.300 0.147 0.000 1.133 358 V CB -0.331 31.379 31.823 -0.189 0.000 0.802 358 V HN 0.628 nan 8.190 nan 0.000 0.459 359 S N 0.089 116.107 115.700 0.529 0.000 2.496 359 S HA -0.025 4.445 4.470 0.000 0.000 0.224 359 S C 1.298 176.128 174.600 0.382 0.000 0.996 359 S CA 0.306 58.895 58.200 0.648 0.000 0.927 359 S CB -0.116 63.518 63.200 0.722 0.000 0.774 359 S HN 0.571 nan 8.310 nan 0.000 0.524 360 R N -1.710 118.971 120.500 0.301 0.000 3.922 360 R HA -0.209 4.131 4.340 0.000 0.000 0.447 360 R C 0.159 176.477 176.300 0.030 0.000 1.035 360 R CA 1.390 57.554 56.100 0.107 0.000 1.289 360 R CB -2.515 27.697 30.300 -0.147 0.000 1.906 360 R HN 0.545 nan 8.270 nan 0.000 0.540 361 Y N -0.694 119.675 120.300 0.115 0.000 2.457 361 Y HA 0.068 4.618 4.550 0.000 0.000 0.292 361 Y C 1.001 176.686 175.900 -0.358 0.000 1.125 361 Y CA 0.974 59.018 58.100 -0.093 0.000 1.254 361 Y CB 0.271 38.696 38.460 -0.059 0.000 1.012 361 Y HN 0.084 nan 8.280 nan 0.000 0.555 362 Y N -1.545 118.843 120.300 0.147 0.000 2.693 362 Y HA 0.743 5.293 4.550 0.001 0.000 0.331 362 Y C -0.214 175.734 175.900 0.080 0.000 1.092 362 Y CA -2.042 56.096 58.100 0.063 0.000 1.131 362 Y CB 1.005 39.431 38.460 -0.057 0.000 1.318 362 Y HN -0.286 nan 8.280 nan 0.000 0.510 363 A N -0.120 122.852 122.820 0.253 0.000 2.556 363 A HA 0.616 4.936 4.320 0.000 0.000 0.294 363 A C -2.367 175.353 177.584 0.226 0.000 1.091 363 A CA -0.683 51.478 52.037 0.207 0.000 0.704 363 A CB 1.072 20.155 19.000 0.138 0.000 1.300 363 A HN 0.606 nan 8.150 nan 0.000 0.406 364 Y N 1.107 121.450 120.300 0.073 0.000 2.310 364 Y HA 0.460 5.010 4.550 0.001 0.000 0.326 364 Y C -0.234 175.688 175.900 0.038 0.000 1.151 364 Y CA -0.667 57.464 58.100 0.051 0.000 1.195 364 Y CB 1.230 39.708 38.460 0.031 0.000 1.210 364 Y HN 0.619 nan 8.280 nan 0.000 0.483 365 D N 8.158 128.143 120.400 -0.690 0.000 2.518 365 D HA 0.265 4.905 4.640 0.000 0.000 0.230 365 D C -2.064 173.627 176.300 -1.014 0.000 1.138 365 D CA -2.197 51.440 54.000 -0.604 0.000 0.964 365 D CB 1.200 41.835 40.800 -0.274 0.000 1.011 365 D HN 0.386 nan 8.370 nan 0.000 0.517 366 P HA -0.159 nan 4.420 nan 0.000 0.218 366 P C 1.394 178.541 177.300 -0.256 0.000 1.147 366 P CA 0.849 63.634 63.100 -0.526 0.000 0.827 366 P CB 0.548 32.139 31.700 -0.182 0.000 0.778 367 I N -0.966 119.469 120.570 -0.226 0.000 3.233 367 I HA -0.128 4.043 4.170 0.000 0.000 0.228 367 I C 1.982 178.042 176.117 -0.095 0.000 1.039 367 I CA 1.176 62.406 61.300 -0.117 0.000 1.455 367 I CB -0.368 37.582 38.000 -0.085 0.000 1.311 367 I HN -0.105 nan 8.210 nan 0.000 0.437 368 S N 0.769 116.416 115.700 -0.089 0.000 2.493 368 S HA -0.150 4.320 4.470 0.000 0.000 0.243 368 S C 0.657 175.230 174.600 -0.044 0.000 0.991 368 S CA 0.649 58.817 58.200 -0.052 0.000 0.957 368 S CB -0.672 62.504 63.200 -0.039 0.000 0.756 368 S HN 0.529 nan 8.310 nan 0.000 0.521 369 K N 1.004 121.347 120.400 -0.096 0.000 4.326 369 K HA -0.099 4.221 4.320 0.000 0.000 0.299 369 K C -0.864 175.772 176.600 0.061 0.000 1.005 369 K CA 0.803 57.086 56.287 -0.007 0.000 0.935 369 K CB -1.207 31.346 32.500 0.088 0.000 1.551 369 K HN 0.607 nan 8.250 nan 0.000 0.438 370 E N 0.923 121.141 120.200 0.031 0.000 2.449 370 E HA 0.378 4.728 4.350 0.000 0.000 0.278 370 E C -0.393 176.290 176.600 0.138 0.000 0.992 370 E CA -1.017 55.436 56.400 0.089 0.000 0.807 370 E CB 1.000 30.730 29.700 0.049 0.000 1.350 370 E HN 0.092 nan 8.360 nan 0.000 0.462 371 M N 2.033 121.713 119.600 0.133 0.000 2.152 371 M HA 0.330 4.810 4.480 0.000 0.000 0.354 371 M C -0.436 175.982 176.300 0.197 0.000 1.173 371 M CA -0.757 54.609 55.300 0.109 0.000 1.110 371 M CB -0.409 32.070 32.600 -0.202 0.000 1.366 371 M HN 0.317 nan 8.290 nan 0.000 0.415 372 I N 2.440 123.118 120.570 0.180 0.000 2.517 372 I HA 0.197 4.367 4.170 0.000 0.000 0.285 372 I C 1.003 177.228 176.117 0.180 0.000 1.106 372 I CA -0.445 60.949 61.300 0.157 0.000 1.402 372 I CB -0.250 37.798 38.000 0.079 0.000 1.399 372 I HN 0.595 nan 8.210 nan 0.000 0.535 373 A N 8.010 130.910 122.820 0.133 0.000 2.440 373 A HA 0.430 4.751 4.320 0.000 0.000 0.251 373 A C 0.081 177.601 177.584 -0.105 0.000 1.089 373 A CA -0.356 51.600 52.037 -0.136 0.000 0.779 373 A CB 0.109 19.057 19.000 -0.088 0.000 1.022 373 A HN 0.714 nan 8.150 nan 0.000 0.492 374 L N 3.144 124.265 121.223 -0.171 0.000 2.265 374 L HA 0.244 4.584 4.340 0.000 0.000 0.288 374 L C 0.720 177.549 176.870 -0.069 0.000 1.058 374 L CA -0.675 54.116 54.840 -0.083 0.000 0.809 374 L CB 1.051 43.065 42.059 -0.076 0.000 1.179 374 L HN 0.858 nan 8.230 nan 0.000 0.429 375 K N 2.209 122.588 120.400 -0.035 0.000 2.405 375 K HA 0.050 4.370 4.320 0.000 0.000 0.276 375 K C -0.776 175.812 176.600 -0.020 0.000 1.099 375 K CA 0.234 56.511 56.287 -0.017 0.000 1.120 375 K CB 0.468 32.964 32.500 -0.006 0.000 0.877 375 K HN 0.443 nan 8.250 nan 0.000 0.472 376 D N 2.601 122.998 120.400 -0.004 0.000 2.602 376 D HA 0.078 4.718 4.640 0.000 0.000 0.236 376 D C -0.027 176.293 176.300 0.033 0.000 1.209 376 D CA -0.544 53.457 54.000 0.001 0.000 0.831 376 D CB 1.698 42.486 40.800 -0.020 0.000 1.478 376 D HN 0.633 nan 8.370 nan 0.000 0.438 377 E N -0.443 119.776 120.200 0.032 0.000 2.170 377 E HA 0.008 4.359 4.350 0.000 0.000 0.191 377 E C 0.431 177.073 176.600 0.070 0.000 0.981 377 E CA 0.603 57.029 56.400 0.042 0.000 0.830 377 E CB 0.111 29.827 29.700 0.026 0.000 0.775 377 E HN 0.436 nan 8.360 nan 0.000 0.470 378 T N 0.714 115.327 114.554 0.097 0.000 2.739 378 T HA 0.235 4.585 4.350 0.000 0.000 0.298 378 T C -0.319 174.539 174.700 0.264 0.000 0.929 378 T CA -0.734 61.461 62.100 0.159 0.000 1.014 378 T CB 0.518 69.489 68.868 0.172 0.000 0.914 378 T HN -0.140 nan 8.240 nan 0.000 0.509 379 N N 4.320 123.128 118.700 0.179 0.000 2.434 379 N HA 0.365 5.105 4.740 0.000 0.000 0.272 379 N C -1.683 173.887 175.510 0.099 0.000 1.040 379 N CA -2.275 50.861 53.050 0.142 0.000 0.956 379 N CB 1.473 40.031 38.487 0.119 0.000 1.108 379 N HN 0.161 nan 8.380 nan 0.000 0.481 380 P HA -0.147 nan 4.420 nan 0.000 0.214 380 P C 1.026 178.388 177.300 0.102 0.000 1.163 380 P CA 1.419 64.434 63.100 -0.142 0.000 0.889 380 P CB 0.168 31.596 31.700 -0.453 0.000 0.790 381 I N -0.734 119.888 120.570 0.088 0.000 2.614 381 I HA -0.182 3.989 4.170 0.000 0.000 0.258 381 I C 2.125 178.521 176.117 0.464 0.000 1.189 381 I CA 1.391 62.814 61.300 0.204 0.000 1.462 381 I CB -0.635 37.407 38.000 0.069 0.000 1.092 381 I HN 0.042 nan 8.210 nan 0.000 0.442 382 E N 0.836 121.228 120.200 0.320 0.000 2.140 382 E HA -0.118 4.233 4.350 0.000 0.000 0.191 382 E C 1.802 178.586 176.600 0.307 0.000 0.973 382 E CA 0.557 57.158 56.400 0.335 0.000 0.829 382 E CB 0.071 29.908 29.700 0.228 0.000 0.781 382 E HN 0.511 nan 8.360 nan 0.000 0.466 383 E N 0.029 120.364 120.200 0.224 0.000 2.338 383 E HA -0.169 4.181 4.350 0.000 0.000 0.197 383 E C 1.488 178.286 176.600 0.329 0.000 1.007 383 E CA 0.516 57.019 56.400 0.172 0.000 0.849 383 E CB -0.035 29.800 29.700 0.225 0.000 0.774 383 E HN 0.355 nan 8.360 nan 0.000 0.506 384 W N 1.550 122.974 121.300 0.207 0.000 2.525 384 W HA -0.058 4.602 4.660 0.000 0.000 0.288 384 W C 2.200 178.853 176.519 0.223 0.000 1.200 384 W CA 0.825 58.308 57.345 0.230 0.000 1.349 384 W CB 0.093 29.657 29.460 0.172 0.000 1.102 384 W HN -0.090 nan 8.180 nan 0.000 0.558 385 Q N -0.235 119.682 119.800 0.195 0.000 2.167 385 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 385 Q C 1.857 177.811 176.000 -0.076 0.000 0.970 385 Q CA 2.210 57.953 55.803 -0.100 0.000 0.855 385 Q CB -0.469 28.366 28.738 0.161 0.000 0.911 385 Q HN 0.444 nan 8.270 nan 0.000 0.438 386 H N -0.413 118.628 119.070 -0.048 0.000 2.317 386 H HA 0.030 4.586 4.556 0.000 0.000 0.304 386 H C 1.695 176.992 175.328 -0.052 0.000 1.067 386 H CA 1.524 57.552 56.048 -0.033 0.000 1.352 386 H CB -0.409 29.362 29.762 0.015 0.000 1.398 386 H HN 0.435 nan 8.280 nan 0.000 0.510 387 I N -0.567 120.072 120.570 0.114 0.000 3.241 387 I HA -0.064 4.106 4.170 0.000 0.000 0.280 387 I C 1.909 178.018 176.117 -0.013 0.000 1.320 387 I CA 1.285 62.620 61.300 0.057 0.000 1.413 387 I CB -0.174 37.883 38.000 0.096 0.000 1.060 387 I HN 0.274 nan 8.210 nan 0.000 0.500 388 E N 1.716 121.835 120.200 -0.135 0.000 2.042 388 E HA -0.081 4.269 4.350 0.000 0.000 0.189 388 E C 1.043 177.559 176.600 -0.139 0.000 0.974 388 E CA 0.169 56.430 56.400 -0.232 0.000 0.806 388 E CB 0.088 29.462 29.700 -0.543 0.000 0.769 388 E HN 0.656 nan 8.360 nan 0.000 0.451 398 I N 2.521 123.072 120.570 -0.032 0.000 3.658 398 I HA 0.417 4.587 4.170 0.000 0.000 0.328 398 I C 1.364 177.419 176.117 -0.104 0.000 1.567 398 I CA -0.076 61.205 61.300 -0.033 0.000 1.078 398 I CB 0.556 38.540 38.000 -0.026 0.000 1.267 398 I HN 0.325 nan 8.210 nan 0.000 0.495 399 R N 1.333 121.694 120.500 -0.232 0.000 2.193 399 R HA -0.013 4.327 4.340 0.000 0.000 0.213 399 R C 0.045 176.072 176.300 -0.455 0.000 1.055 399 R CA 1.100 56.950 56.100 -0.416 0.000 0.995 399 R CB 0.184 30.083 30.300 -0.668 0.000 0.893 399 R HN 0.333 nan 8.270 nan 0.000 0.459 400 Y N 2.542 122.846 120.300 0.007 0.000 2.806 400 Y HA 0.407 4.957 4.550 0.001 0.000 0.364 400 Y C -2.087 173.858 175.900 0.075 0.000 1.101 400 Y CA -2.914 55.215 58.100 0.049 0.000 1.256 400 Y CB 0.633 39.113 38.460 0.034 0.000 1.363 400 Y HN 0.120 nan 8.280 nan 0.000 0.592 401 P HA 0.075 nan 4.420 nan 0.000 0.271 401 P C 0.733 178.009 177.300 -0.040 0.000 1.244 401 P CA 1.200 64.315 63.100 0.025 0.000 0.793 401 P CB 1.830 33.514 31.700 -0.027 0.000 0.984 402 A N -0.046 122.701 122.820 -0.121 0.000 4.109 402 A HA -0.216 4.105 4.320 0.000 0.000 0.250 402 A C 1.298 178.644 177.584 -0.397 0.000 0.772 402 A CA 1.675 53.525 52.037 -0.312 0.000 1.320 402 A CB -3.074 15.642 19.000 -0.473 0.000 1.076 402 A HN 0.603 nan 8.150 nan 0.000 0.723 403 W N 1.161 122.425 121.300 -0.061 0.000 3.114 403 W HA 0.278 4.938 4.660 0.000 0.000 0.279 403 W C 0.954 177.459 176.519 -0.023 0.000 1.277 403 W CA 0.227 57.528 57.345 -0.073 0.000 1.630 403 W CB 0.055 29.430 29.460 -0.142 0.000 1.087 403 W HN 0.789 nan 8.180 nan 0.000 0.637 404 N N -0.096 118.707 118.700 0.172 0.000 2.530 404 N HA 0.436 5.176 4.740 0.000 0.000 0.273 404 N C 0.990 176.558 175.510 0.097 0.000 1.173 404 N CA 0.804 53.931 53.050 0.128 0.000 0.967 404 N CB 1.181 39.724 38.487 0.094 0.000 1.109 404 N HN 0.095 nan 8.380 nan 0.000 0.453 405 G N 0.750 109.610 108.800 0.100 0.000 2.217 405 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 405 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 405 G C 0.492 175.464 174.900 0.120 0.000 0.990 405 G CA 0.529 45.682 45.100 0.088 0.000 0.627 405 G HN 0.579 nan 8.290 nan 0.000 0.522 406 I N 0.039 120.707 120.570 0.164 0.000 3.673 406 I HA 0.333 4.503 4.170 0.000 0.000 0.281 406 I C 0.626 176.884 176.117 0.235 0.000 1.182 406 I CA -0.059 61.380 61.300 0.231 0.000 1.391 406 I CB 0.181 38.369 38.000 0.313 0.000 1.383 406 I HN -0.047 nan 8.210 nan 0.000 0.456 407 I N 1.434 122.134 120.570 0.217 0.000 2.396 407 I HA 0.106 4.276 4.170 0.000 0.000 0.292 407 I C 0.776 176.966 176.117 0.122 0.000 0.999 407 I CA 0.015 61.402 61.300 0.145 0.000 1.310 407 I CB 1.365 39.359 38.000 -0.010 0.000 1.404 407 I HN 0.015 nan 8.210 nan 0.000 0.496 408 S N 4.309 120.087 115.700 0.130 0.000 2.575 408 S HA -0.107 4.363 4.470 0.000 0.000 0.295 408 S C 1.129 175.788 174.600 0.098 0.000 1.267 408 S CA 0.079 58.346 58.200 0.111 0.000 1.074 408 S CB 0.377 63.647 63.200 0.117 0.000 0.829 408 S HN 0.631 nan 8.310 nan 0.000 0.497 409 Q N 3.498 123.352 119.800 0.092 0.000 2.096 409 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 409 Q C 1.844 177.905 176.000 0.101 0.000 0.982 409 Q CA 2.517 58.375 55.803 0.092 0.000 0.850 409 Q CB -0.374 28.409 28.738 0.075 0.000 0.901 409 Q HN 0.952 nan 8.270 nan 0.000 0.422 410 E N -0.918 119.338 120.200 0.093 0.000 2.164 410 E HA -0.226 4.124 4.350 0.000 0.000 0.206 410 E C 1.593 178.277 176.600 0.140 0.000 1.032 410 E CA 2.141 58.601 56.400 0.100 0.000 0.832 410 E CB -0.382 29.365 29.700 0.079 0.000 0.742 410 E HN 0.299 nan 8.360 nan 0.000 0.460 411 V N 0.168 120.165 119.914 0.137 0.000 2.379 411 V HA -0.134 3.986 4.120 0.000 0.000 0.243 411 V C 2.425 178.625 176.094 0.176 0.000 1.035 411 V CA 1.491 63.894 62.300 0.171 0.000 1.035 411 V CB -0.431 31.472 31.823 0.133 0.000 0.673 411 V HN 0.309 nan 8.190 nan 0.000 0.457 412 L N -0.046 121.252 121.223 0.124 0.000 2.127 412 L HA -0.197 4.143 4.340 0.000 0.000 0.211 412 L C 2.260 179.271 176.870 0.234 0.000 1.089 412 L CA 1.412 56.361 54.840 0.181 0.000 0.757 412 L CB -0.690 41.489 42.059 0.199 0.000 0.899 412 L HN 0.382 nan 8.230 nan 0.000 0.434 413 D N -0.945 119.563 120.400 0.181 0.000 2.123 413 D HA -0.197 4.443 4.640 0.000 0.000 0.200 413 D C 1.911 178.315 176.300 0.174 0.000 0.976 413 D CA 1.123 55.213 54.000 0.151 0.000 0.831 413 D CB -0.071 40.802 40.800 0.123 0.000 0.974 413 D HN 0.304 nan 8.370 nan 0.000 0.469 414 Y N 1.586 121.952 120.300 0.111 0.000 2.114 414 Y HA -0.192 4.358 4.550 0.001 0.000 0.284 414 Y C 2.186 178.188 175.900 0.171 0.000 1.143 414 Y CA 1.037 59.211 58.100 0.124 0.000 1.135 414 Y CB -0.567 37.960 38.460 0.112 0.000 0.980 414 Y HN -0.125 nan 8.280 nan 0.000 0.499 415 L N -0.009 121.258 121.223 0.073 0.000 1.989 415 L HA -0.239 4.102 4.340 0.000 0.000 0.211 415 L C 2.480 179.434 176.870 0.141 0.000 1.071 415 L CA 2.305 57.172 54.840 0.045 0.000 0.749 415 L CB -1.363 40.736 42.059 0.067 0.000 0.890 415 L HN 0.297 nan 8.230 nan 0.000 0.431 416 S N -0.337 115.509 115.700 0.244 0.000 2.392 416 S HA -0.283 4.187 4.470 0.000 0.000 0.225 416 S C 2.031 176.643 174.600 0.021 0.000 1.041 416 S CA 2.099 60.364 58.200 0.108 0.000 1.100 416 S CB -0.979 62.234 63.200 0.021 0.000 1.029 416 S HN 0.773 nan 8.310 nan 0.000 0.424 417 S N 0.496 116.198 115.700 0.002 0.000 2.440 417 S HA -0.182 4.288 4.470 0.000 0.000 0.238 417 S C 1.670 176.254 174.600 -0.026 0.000 1.010 417 S CA 1.278 59.467 58.200 -0.018 0.000 0.972 417 S CB -0.668 62.531 63.200 -0.002 0.000 0.774 417 S HN 0.612 nan 8.310 nan 0.000 0.501 418 Y N 2.279 122.472 120.300 -0.179 0.000 2.243 418 Y HA 0.141 4.691 4.550 0.001 0.000 0.293 418 Y C 1.955 177.812 175.900 -0.072 0.000 1.124 418 Y CA 0.807 58.805 58.100 -0.170 0.000 1.159 418 Y CB -0.258 38.010 38.460 -0.320 0.000 1.008 418 Y HN 0.172 nan 8.280 nan 0.000 0.527 419 I N 1.127 121.628 120.570 -0.116 0.000 2.423 419 I HA -0.294 3.877 4.170 0.000 0.000 0.254 419 I C 1.299 177.301 176.117 -0.191 0.000 1.151 419 I CA 1.195 62.402 61.300 -0.155 0.000 1.421 419 I CB -1.290 36.702 38.000 -0.013 0.000 1.079 419 I HN 0.418 nan 8.210 nan 0.000 0.431 420 N N 0.655 119.262 118.700 -0.155 0.000 2.319 420 N HA -0.071 4.670 4.740 0.000 0.000 0.189 420 N C 1.911 177.340 175.510 -0.134 0.000 1.042 420 N CA 0.290 53.266 53.050 -0.123 0.000 0.879 420 N CB -0.626 37.812 38.487 -0.082 0.000 1.052 420 N HN 0.151 nan 8.380 nan 0.000 0.446 421 R N 1.783 122.210 120.500 -0.121 0.000 2.204 421 R HA -0.067 4.273 4.340 0.000 0.000 0.253 421 R C 0.085 176.299 176.300 -0.144 0.000 1.172 421 R CA 1.012 57.051 56.100 -0.100 0.000 0.994 421 R CB -0.142 30.122 30.300 -0.059 0.000 0.874 421 R HN 0.215 nan 8.270 nan 0.000 0.462 422 R N 0.844 121.195 120.500 -0.247 0.000 2.255 422 R HA 0.208 4.548 4.340 0.000 0.000 0.326 422 R C -0.042 176.142 176.300 -0.193 0.000 0.986 422 R CA -0.734 55.211 56.100 -0.259 0.000 0.847 422 R CB 0.838 30.840 30.300 -0.497 0.000 1.111 422 R HN -0.053 nan 8.270 nan 0.000 0.452 423 I N 0.000 120.499 120.570 -0.118 0.000 2.984 423 I HA 0.000 4.170 4.170 0.000 0.000 0.288 423 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 423 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 423 I HN 0.000 nan 8.210 nan 0.000 0.494