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_A DATA FIRST_RESID 2 DATA SEQUENCE PQFDILCKTP PKVLVRQFVE RFERPSGEKI ALCAAELTYL CWMITHNGTA DATA SEQUENCE IKRATFMSYN TIISNSLSFD IVNKSLQFKY KTQKATILEA SLKKLIPAWE DATA SEQUENCE FTIIPYYXXX XXSDITDIVS SLQLQFESXX XXXKGNSHSK KMLKALLSEG DATA SEQUENCE ESIWEITEKI LNSFEYTSRF TKTKTLYQFL FLATFINCGR FSDIKNVDPK DATA SEQUENCE SFKLVQNKYL GVIIQCLVTE TKTSVSRHIY FFSARGRIDP LVYLDEFLRN DATA SEQUENCE SEPVLKRVNR TGNSSSNKQE YQLLKDNLVR SYNKALKKNA PYSIFAIKNG DATA SEQUENCE PKSHIGRHLM TSFLSMKGLT ELTNVVGNWS DKXXXXXXXT TYTHQITAIP DATA SEQUENCE DHYFALVSRY YAYDPISKEM IALKDETNPI EEWQHIEQLK GSAEGSIRYP 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 0.000 177.355 177.300 0.091 0.000 1.155 2 P CA 0.000 63.148 63.100 0.080 0.000 0.800 2 P CB 0.000 31.759 31.700 0.099 0.000 0.726 3 Q N 0.142 120.017 119.800 0.124 0.000 2.028 3 Q HA -0.246 4.057 4.340 -0.062 0.000 0.213 3 Q C 1.433 177.480 176.000 0.079 0.000 1.017 3 Q CA 2.184 58.069 55.803 0.136 0.000 0.875 3 Q CB -0.393 28.496 28.738 0.252 0.000 0.962 3 Q HN 0.579 nan 8.270 nan 0.000 0.413 4 F N 2.153 122.089 119.950 -0.022 0.000 2.115 4 F HA -0.270 4.219 4.527 -0.063 0.000 0.300 4 F C 1.767 177.439 175.800 -0.212 0.000 1.092 4 F CA 1.903 59.742 58.000 -0.270 0.000 1.245 4 F CB -0.237 38.676 39.000 -0.145 0.000 0.995 4 F HN 0.122 nan 8.300 nan 0.000 0.481 5 D N 0.291 120.670 120.400 -0.036 0.000 2.117 5 D HA -0.195 4.408 4.640 -0.062 0.000 0.197 5 D C 2.415 178.597 176.300 -0.197 0.000 0.987 5 D CA 1.462 55.389 54.000 -0.122 0.000 0.829 5 D CB -0.135 40.664 40.800 -0.001 0.000 0.961 5 D HN 0.259 nan 8.370 nan 0.000 0.460 6 I N 1.434 121.917 120.570 -0.144 0.000 2.226 6 I HA -0.192 3.940 4.170 -0.062 0.000 0.245 6 I C 2.661 178.643 176.117 -0.225 0.000 1.100 6 I CA 0.656 61.871 61.300 -0.141 0.000 1.374 6 I CB -1.090 36.860 38.000 -0.084 0.000 1.057 6 I HN 0.037 nan 8.210 nan 0.000 0.413 7 L N 0.101 121.136 121.223 -0.313 0.000 2.079 7 L HA -0.252 4.051 4.340 -0.062 0.000 0.210 7 L C 2.501 179.091 176.870 -0.465 0.000 1.081 7 L CA 1.550 56.139 54.840 -0.419 0.000 0.752 7 L CB -0.230 41.494 42.059 -0.558 0.000 0.896 7 L HN 0.214 nan 8.230 nan 0.000 0.433 8 C N -0.065 118.913 119.300 -0.536 0.000 2.472 8 C HA -0.024 4.399 4.460 -0.062 0.000 0.278 8 C C 2.549 177.380 174.990 -0.264 0.000 1.447 8 C CA 0.209 58.960 59.018 -0.445 0.000 1.773 8 C CB -0.926 26.514 27.740 -0.500 0.000 1.793 8 C HN 0.463 nan 8.230 nan 0.000 0.544 9 K N 0.532 120.793 120.400 -0.231 0.000 2.202 9 K HA 0.020 4.303 4.320 -0.062 0.000 0.201 9 K C 1.181 177.695 176.600 -0.143 0.000 1.051 9 K CA 0.637 56.829 56.287 -0.157 0.000 0.977 9 K CB -0.868 31.556 32.500 -0.128 0.000 0.792 9 K HN 0.592 nan 8.250 nan 0.000 0.469 10 T N 1.843 116.294 114.554 -0.172 0.000 2.901 10 T HA 0.276 4.589 4.350 -0.062 0.000 0.301 10 T C -2.666 171.939 174.700 -0.158 0.000 1.012 10 T CA -1.669 60.339 62.100 -0.153 0.000 1.135 10 T CB 1.014 69.780 68.868 -0.170 0.000 0.936 10 T HN -0.189 nan 8.240 nan 0.000 0.539 11 P HA 0.237 nan 4.420 nan 0.000 0.271 11 P C -1.893 175.352 177.300 -0.091 0.000 1.216 11 P CA -1.528 61.523 63.100 -0.082 0.000 0.776 11 P CB 0.226 31.895 31.700 -0.052 0.000 0.881 12 P HA -0.273 nan 4.420 nan 0.000 0.217 12 P C 1.344 178.638 177.300 -0.009 0.000 1.158 12 P CA 2.089 65.179 63.100 -0.016 0.000 0.887 12 P CB -0.125 31.620 31.700 0.075 0.000 0.792 13 K N -0.665 119.735 120.400 -0.001 0.000 2.148 13 K HA -0.068 4.215 4.320 -0.062 0.000 0.204 13 K C 1.644 178.243 176.600 -0.002 0.000 1.050 13 K CA 1.479 57.772 56.287 0.009 0.000 0.942 13 K CB -1.010 31.495 32.500 0.009 0.000 0.724 13 K HN -0.006 nan 8.250 nan 0.000 0.446 14 V N 1.851 121.748 119.914 -0.028 0.000 2.453 14 V HA -0.165 3.918 4.120 -0.062 0.000 0.247 14 V C 2.382 178.454 176.094 -0.037 0.000 1.048 14 V CA 1.206 63.488 62.300 -0.031 0.000 1.049 14 V CB -0.447 31.346 31.823 -0.049 0.000 0.672 14 V HN 0.286 nan 8.190 nan 0.000 0.457 15 L N -0.321 120.851 121.223 -0.085 0.000 2.012 15 L HA -0.177 4.126 4.340 -0.062 0.000 0.210 15 L C 2.490 179.367 176.870 0.011 0.000 1.073 15 L CA 1.400 56.171 54.840 -0.115 0.000 0.748 15 L CB -0.511 41.357 42.059 -0.319 0.000 0.891 15 L HN 0.210 nan 8.230 nan 0.000 0.431 16 V N -0.462 119.482 119.914 0.050 0.000 2.261 16 V HA -0.314 3.768 4.120 -0.062 0.000 0.246 16 V C 2.606 178.801 176.094 0.168 0.000 1.047 16 V CA 1.932 64.317 62.300 0.140 0.000 1.015 16 V CB -0.760 31.130 31.823 0.111 0.000 0.642 16 V HN 0.467 nan 8.190 nan 0.000 0.446 17 R N 0.084 120.639 120.500 0.091 0.000 2.122 17 R HA -0.292 4.011 4.340 -0.062 0.000 0.236 17 R C 2.440 178.791 176.300 0.085 0.000 1.129 17 R CA 2.551 58.693 56.100 0.070 0.000 0.925 17 R CB -0.493 29.829 30.300 0.036 0.000 0.850 17 R HN 0.559 nan 8.270 nan 0.000 0.431 18 Q N -0.947 118.899 119.800 0.077 0.000 2.268 18 Q HA -0.223 4.080 4.340 -0.062 0.000 0.210 18 Q C 1.791 177.881 176.000 0.149 0.000 0.988 18 Q CA 1.936 57.785 55.803 0.076 0.000 0.883 18 Q CB -0.196 28.571 28.738 0.048 0.000 0.911 18 Q HN 0.374 nan 8.270 nan 0.000 0.430 19 F N -0.538 119.437 119.950 0.043 0.000 2.179 19 F HA -0.095 4.396 4.527 -0.060 0.000 0.292 19 F C 1.802 177.725 175.800 0.205 0.000 1.089 19 F CA 0.796 58.861 58.000 0.109 0.000 1.295 19 F CB -0.316 38.745 39.000 0.102 0.000 1.041 19 F HN -0.206 nan 8.300 nan 0.000 0.487 20 V N 0.607 120.506 119.914 -0.024 0.000 2.407 20 V HA -0.230 3.853 4.120 -0.062 0.000 0.248 20 V C 2.492 178.577 176.094 -0.016 0.000 1.055 20 V CA 1.937 64.165 62.300 -0.119 0.000 1.049 20 V CB -0.814 30.994 31.823 -0.024 0.000 0.662 20 V HN 0.303 nan 8.190 nan 0.000 0.455 21 E N 1.027 121.230 120.200 0.004 0.000 2.086 21 E HA -0.267 4.045 4.350 -0.062 0.000 0.200 21 E C 2.400 178.968 176.600 -0.053 0.000 1.012 21 E CA 1.706 58.102 56.400 -0.007 0.000 0.812 21 E CB -0.214 29.486 29.700 0.000 0.000 0.743 21 E HN 0.575 nan 8.360 nan 0.000 0.453 22 R N -1.111 119.314 120.500 -0.125 0.000 2.159 22 R HA -0.130 4.172 4.340 -0.062 0.000 0.237 22 R C 2.018 178.007 176.300 -0.518 0.000 1.131 22 R CA 1.319 57.209 56.100 -0.351 0.000 0.982 22 R CB -0.240 29.726 30.300 -0.555 0.000 0.868 22 R HN 0.174 nan 8.270 nan 0.000 0.453 23 F N -0.044 119.719 119.950 -0.313 0.000 2.721 23 F HA 0.164 4.650 4.527 -0.068 0.000 0.301 23 F C 1.717 177.490 175.800 -0.046 0.000 1.096 23 F CA -0.006 57.834 58.000 -0.268 0.000 1.308 23 F CB 0.137 38.825 39.000 -0.520 0.000 1.086 23 F HN -0.065 nan 8.300 nan 0.000 0.587 24 E N 0.678 120.940 120.200 0.103 0.000 2.106 24 E HA -0.058 4.255 4.350 -0.062 0.000 0.192 24 E C 0.873 177.517 176.600 0.074 0.000 0.984 24 E CA 0.769 57.223 56.400 0.091 0.000 0.806 24 E CB -0.023 29.706 29.700 0.048 0.000 0.750 24 E HN 0.295 nan 8.360 nan 0.000 0.458 25 R N 1.177 121.695 120.500 0.031 0.000 3.463 25 R HA 0.189 4.492 4.340 -0.062 0.000 0.303 25 R C -2.532 173.775 176.300 0.012 0.000 1.370 25 R CA -1.738 54.374 56.100 0.021 0.000 1.524 25 R CB 0.746 31.044 30.300 -0.003 0.000 1.389 25 R HN -0.077 nan 8.270 nan 0.000 0.640 26 P HA -0.166 nan 4.420 nan 0.000 0.198 26 P C -0.784 176.544 177.300 0.047 0.000 0.910 26 P CA 1.050 64.215 63.100 0.107 0.000 1.202 26 P CB -0.018 31.822 31.700 0.234 0.000 1.231 27 S N 0.737 116.414 115.700 -0.039 0.000 2.571 27 S HA 0.547 4.979 4.470 -0.062 0.000 0.284 27 S C 1.524 176.103 174.600 -0.036 0.000 1.128 27 S CA -0.371 57.824 58.200 -0.008 0.000 0.970 27 S CB 1.924 65.115 63.200 -0.015 0.000 1.039 27 S HN 0.300 nan 8.310 nan 0.000 0.485 28 G N 2.028 110.884 108.800 0.095 0.000 2.513 28 G HA2 -0.257 3.666 3.960 -0.062 0.000 0.219 28 G HA3 -0.257 3.666 3.960 -0.062 0.000 0.219 28 G C 1.023 175.975 174.900 0.086 0.000 1.160 28 G CA 1.294 46.522 45.100 0.213 0.000 0.767 28 G HN 0.865 nan 8.290 nan 0.000 0.571 29 E N 0.327 120.550 120.200 0.038 0.000 2.086 29 E HA -0.204 4.109 4.350 -0.062 0.000 0.200 29 E C 2.486 179.060 176.600 -0.042 0.000 1.012 29 E CA 1.382 57.787 56.400 0.008 0.000 0.812 29 E CB -0.167 29.534 29.700 0.002 0.000 0.743 29 E HN 0.436 nan 8.360 nan 0.000 0.453 30 K N -0.058 120.277 120.400 -0.107 0.000 2.243 30 K HA 0.001 4.284 4.320 -0.062 0.000 0.201 30 K C 2.118 178.557 176.600 -0.267 0.000 1.051 30 K CA 0.370 56.560 56.287 -0.163 0.000 0.970 30 K CB 0.206 32.593 32.500 -0.187 0.000 0.755 30 K HN 0.080 nan 8.250 nan 0.000 0.465 31 I N 1.215 121.548 120.570 -0.394 0.000 2.286 31 I HA -0.146 3.987 4.170 -0.062 0.000 0.245 31 I C 2.434 178.393 176.117 -0.263 0.000 1.104 31 I CA 1.071 62.013 61.300 -0.597 0.000 1.397 31 I CB -1.296 36.029 38.000 -1.125 0.000 1.072 31 I HN 0.034 nan 8.210 nan 0.000 0.417 32 A N 0.950 123.741 122.820 -0.049 0.000 2.024 32 A HA -0.126 4.157 4.320 -0.062 0.000 0.220 32 A C 2.105 179.721 177.584 0.054 0.000 1.164 32 A CA 1.198 53.306 52.037 0.118 0.000 0.643 32 A CB -0.810 18.289 19.000 0.166 0.000 0.806 32 A HN 0.482 nan 8.150 nan 0.000 0.451 33 L N -0.117 121.108 121.223 0.004 0.000 2.629 33 L HA 0.016 4.319 4.340 -0.062 0.000 0.230 33 L C 1.851 178.738 176.870 0.028 0.000 1.151 33 L CA 0.146 54.996 54.840 0.017 0.000 0.924 33 L CB -0.195 41.867 42.059 0.006 0.000 1.137 33 L HN 0.691 nan 8.230 nan 0.000 0.457 34 C N -2.390 116.928 119.300 0.030 0.000 2.626 34 C HA 0.352 4.774 4.460 -0.062 0.000 0.266 34 C C 2.679 177.711 174.990 0.070 0.000 1.317 34 C CA -0.108 58.972 59.018 0.103 0.000 1.716 34 C CB -0.843 27.012 27.740 0.191 0.000 1.819 34 C HN 0.480 nan 8.230 nan 0.000 0.578 35 A N 2.049 124.890 122.820 0.035 0.000 1.865 35 A HA 0.100 4.383 4.320 -0.062 0.000 0.217 35 A C 2.628 180.225 177.584 0.022 0.000 1.191 35 A CA 2.555 54.588 52.037 -0.007 0.000 0.623 35 A CB -1.329 17.671 19.000 -0.000 0.000 0.826 35 A HN 1.003 nan 8.150 nan 0.000 0.444 36 A N -0.559 122.317 122.820 0.093 0.000 1.858 36 A HA -0.188 4.095 4.320 -0.062 0.000 0.216 36 A C 1.922 179.642 177.584 0.226 0.000 1.190 36 A CA 1.882 54.060 52.037 0.235 0.000 0.617 36 A CB -0.723 18.455 19.000 0.297 0.000 0.827 36 A HN 0.607 nan 8.150 nan 0.000 0.443 37 E N -0.846 119.415 120.200 0.101 0.000 2.070 37 E HA -0.240 4.072 4.350 -0.062 0.000 0.197 37 E C 1.928 178.493 176.600 -0.059 0.000 1.004 37 E CA 1.464 57.872 56.400 0.013 0.000 0.805 37 E CB -0.290 29.401 29.700 -0.015 0.000 0.744 37 E HN 0.456 nan 8.360 nan 0.000 0.451 38 L N 0.735 121.876 121.223 -0.136 0.000 2.012 38 L HA -0.206 4.096 4.340 -0.062 0.000 0.210 38 L C 2.205 179.049 176.870 -0.043 0.000 1.073 38 L CA 2.017 56.722 54.840 -0.225 0.000 0.748 38 L CB -0.924 40.977 42.059 -0.263 0.000 0.891 38 L HN 0.112 nan 8.230 nan 0.000 0.431 39 T N -1.469 113.134 114.554 0.082 0.000 2.652 39 T HA -0.304 4.009 4.350 -0.062 0.000 0.267 39 T C 1.691 176.634 174.700 0.406 0.000 1.039 39 T CA 2.061 64.318 62.100 0.261 0.000 1.153 39 T CB -0.643 68.329 68.868 0.173 0.000 0.863 39 T HN 0.536 nan 8.240 nan 0.000 0.428 40 Y N 1.040 121.519 120.300 0.298 0.000 2.165 40 Y HA -0.161 4.349 4.550 -0.067 0.000 0.286 40 Y C 2.095 178.109 175.900 0.190 0.000 1.155 40 Y CA 1.053 59.303 58.100 0.250 0.000 1.164 40 Y CB -0.401 38.128 38.460 0.115 0.000 0.978 40 Y HN 0.062 nan 8.280 nan 0.000 0.513 41 L N -0.292 121.066 121.223 0.225 0.000 2.027 41 L HA -0.216 4.087 4.340 -0.062 0.000 0.206 41 L C 2.563 179.430 176.870 -0.004 0.000 1.074 41 L CA 1.718 56.590 54.840 0.054 0.000 0.745 41 L CB -1.196 40.788 42.059 -0.124 0.000 0.898 41 L HN 0.437 nan 8.230 nan 0.000 0.433 42 C N -1.597 117.703 119.300 -0.000 0.000 2.422 42 C HA -0.209 4.213 4.460 -0.062 0.000 0.279 42 C C 2.555 177.571 174.990 0.044 0.000 1.305 42 C CA 0.329 59.273 59.018 -0.123 0.000 1.757 42 C CB -1.309 26.169 27.740 -0.436 0.000 1.962 42 C HN 0.756 nan 8.230 nan 0.000 0.499 43 W N 1.181 122.551 121.300 0.117 0.000 2.380 43 W HA -0.100 4.515 4.660 -0.075 0.000 0.317 43 W C 2.083 178.696 176.519 0.158 0.000 1.196 43 W CA 1.233 58.730 57.345 0.253 0.000 1.307 43 W CB -0.668 28.879 29.460 0.145 0.000 1.157 43 W HN 0.178 nan 8.180 nan 0.000 0.483 44 M N 0.673 120.357 119.600 0.140 0.000 2.260 44 M HA -0.231 4.212 4.480 -0.062 0.000 0.261 44 M C 1.957 178.223 176.300 -0.057 0.000 1.066 44 M CA 1.393 56.687 55.300 -0.009 0.000 1.082 44 M CB -1.557 30.961 32.600 -0.137 0.000 1.388 44 M HN 0.130 nan 8.290 nan 0.000 0.419 45 I N -0.161 120.369 120.570 -0.066 0.000 2.277 45 I HA -0.224 3.909 4.170 -0.062 0.000 0.243 45 I C 2.199 178.223 176.117 -0.154 0.000 1.094 45 I CA 1.697 62.937 61.300 -0.100 0.000 1.393 45 I CB -0.525 37.407 38.000 -0.113 0.000 1.078 45 I HN 0.335 nan 8.210 nan 0.000 0.417 46 T N -2.808 111.627 114.554 -0.199 0.000 3.072 46 T HA -0.108 4.205 4.350 -0.062 0.000 0.266 46 T C 0.902 175.194 174.700 -0.680 0.000 1.127 46 T CA 1.019 62.900 62.100 -0.365 0.000 1.107 46 T CB -0.411 68.251 68.868 -0.344 0.000 0.910 46 T HN 0.392 nan 8.240 nan 0.000 0.513 47 H N 0.639 119.458 119.070 -0.418 0.000 2.662 47 H HA 0.420 4.937 4.556 -0.066 0.000 0.268 47 H C 0.214 175.413 175.328 -0.214 0.000 1.152 47 H CA -1.101 54.699 56.048 -0.413 0.000 1.072 47 H CB -0.437 28.869 29.762 -0.759 0.000 1.660 47 H HN 0.344 nan 8.280 nan 0.000 0.584 48 N N 1.074 119.711 118.700 -0.104 0.000 2.708 48 N HA -0.265 4.438 4.740 -0.062 0.000 0.251 48 N C 0.835 176.339 175.510 -0.010 0.000 1.017 48 N CA 0.382 53.400 53.050 -0.053 0.000 0.742 48 N CB -0.634 37.822 38.487 -0.051 0.000 0.943 48 N HN 0.803 nan 8.380 nan 0.000 0.539 49 G N -1.905 106.899 108.800 0.006 0.000 2.175 49 G HA2 -0.297 3.626 3.960 -0.062 0.000 0.244 49 G HA3 -0.297 3.626 3.960 -0.062 0.000 0.244 49 G C 0.241 175.195 174.900 0.089 0.000 0.982 49 G CA 0.317 45.441 45.100 0.040 0.000 0.641 49 G HN 0.389 nan 8.290 nan 0.000 0.527 50 T N 1.798 116.428 114.554 0.128 0.000 2.916 50 T HA 0.550 4.863 4.350 -0.062 0.000 0.303 50 T C 1.149 176.051 174.700 0.337 0.000 1.025 50 T CA 0.565 62.783 62.100 0.196 0.000 1.142 50 T CB 1.136 70.131 68.868 0.212 0.000 0.947 50 T HN 1.420 nan 8.240 nan 0.000 0.544 51 A N 2.784 125.729 122.820 0.209 0.000 2.536 51 A HA 0.375 4.658 4.320 -0.062 0.000 0.234 51 A C 0.077 177.688 177.584 0.045 0.000 1.076 51 A CA -0.176 51.935 52.037 0.124 0.000 0.769 51 A CB -0.097 18.935 19.000 0.055 0.000 1.020 51 A HN 0.741 nan 8.150 nan 0.000 0.508 52 I N -0.149 120.270 120.570 -0.251 0.000 2.465 52 I HA 0.437 4.570 4.170 -0.062 0.000 0.291 52 I C -0.213 175.723 176.117 -0.303 0.000 1.014 52 I CA -0.514 60.354 61.300 -0.719 0.000 1.093 52 I CB 1.628 39.069 38.000 -0.932 0.000 1.267 52 I HN 0.666 nan 8.210 nan 0.000 0.431 53 K N 6.022 126.181 120.400 -0.401 0.000 2.144 53 K HA 0.361 4.644 4.320 -0.062 0.000 0.270 53 K C 1.030 177.355 176.600 -0.460 0.000 1.005 53 K CA -0.484 55.634 56.287 -0.282 0.000 0.932 53 K CB 1.058 33.398 32.500 -0.267 0.000 1.021 53 K HN 0.556 nan 8.250 nan 0.000 0.462 54 R N 1.963 122.004 120.500 -0.766 0.000 2.143 54 R HA -0.307 3.995 4.340 -0.062 0.000 0.239 54 R C 1.876 177.779 176.300 -0.663 0.000 1.126 54 R CA 2.411 57.658 56.100 -1.421 0.000 0.927 54 R CB -0.544 29.129 30.300 -1.045 0.000 0.860 54 R HN 0.826 nan 8.270 nan 0.000 0.433 55 A N -0.140 122.429 122.820 -0.419 0.000 1.892 55 A HA -0.189 4.094 4.320 -0.062 0.000 0.218 55 A C 2.287 179.679 177.584 -0.320 0.000 1.188 55 A CA 2.321 54.186 52.037 -0.287 0.000 0.631 55 A CB -1.099 17.775 19.000 -0.210 0.000 0.822 55 A HN 0.599 nan 8.150 nan 0.000 0.447 56 T N -0.871 113.440 114.554 -0.404 0.000 2.746 56 T HA -0.128 4.185 4.350 -0.062 0.000 0.267 56 T C 1.586 175.901 174.700 -0.641 0.000 1.039 56 T CA 1.494 63.239 62.100 -0.593 0.000 1.142 56 T CB -0.433 68.015 68.868 -0.700 0.000 0.866 56 T HN 0.524 nan 8.240 nan 0.000 0.444 57 F N 2.277 121.902 119.950 -0.541 0.000 2.046 57 F HA -0.173 4.344 4.527 -0.017 0.000 0.297 57 F C 2.281 177.986 175.800 -0.159 0.000 1.123 57 F CA 1.516 59.340 58.000 -0.294 0.000 1.199 57 F CB -0.421 38.519 39.000 -0.099 0.000 0.972 57 F HN -0.011 nan 8.300 nan 0.000 0.474 58 M N -0.101 119.290 119.600 -0.348 0.000 2.089 58 M HA -0.272 4.171 4.480 -0.062 0.000 0.257 58 M C 2.547 178.676 176.300 -0.285 0.000 1.071 58 M CA 2.026 57.132 55.300 -0.323 0.000 1.096 58 M CB -1.469 31.055 32.600 -0.126 0.000 1.330 58 M HN 0.425 nan 8.290 nan 0.000 0.403 59 S N -0.048 115.510 115.700 -0.235 0.000 2.359 59 S HA -0.165 4.267 4.470 -0.062 0.000 0.224 59 S C 1.910 176.489 174.600 -0.035 0.000 1.035 59 S CA 1.260 59.382 58.200 -0.129 0.000 1.018 59 S CB -0.286 62.838 63.200 -0.128 0.000 0.876 59 S HN 0.394 nan 8.310 nan 0.000 0.448 60 Y N 2.315 122.421 120.300 -0.323 0.000 2.242 60 Y HA 0.023 4.534 4.550 -0.065 0.000 0.291 60 Y C 2.553 178.280 175.900 -0.287 0.000 1.137 60 Y CA 0.483 58.390 58.100 -0.321 0.000 1.181 60 Y CB -1.426 36.865 38.460 -0.283 0.000 0.989 60 Y HN 0.490 nan 8.280 nan 0.000 0.527 61 N N -0.399 118.151 118.700 -0.251 0.000 2.043 61 N HA -0.188 4.515 4.740 -0.062 0.000 0.193 61 N C 1.485 176.912 175.510 -0.138 0.000 1.037 61 N CA 2.152 55.032 53.050 -0.282 0.000 0.851 61 N CB 0.029 38.209 38.487 -0.513 0.000 1.027 61 N HN 0.240 nan 8.380 nan 0.000 0.422 62 T N 1.427 115.908 114.554 -0.121 0.000 2.759 62 T HA -0.084 4.229 4.350 -0.062 0.000 0.269 62 T C 1.950 176.637 174.700 -0.022 0.000 1.042 62 T CA 0.878 62.946 62.100 -0.054 0.000 1.140 62 T CB -0.138 68.705 68.868 -0.043 0.000 0.864 62 T HN 0.264 nan 8.240 nan 0.000 0.455 63 I N 0.137 120.674 120.570 -0.056 0.000 2.394 63 I HA -0.100 4.033 4.170 -0.062 0.000 0.251 63 I C 2.140 178.287 176.117 0.050 0.000 1.136 63 I CA 1.132 62.414 61.300 -0.029 0.000 1.425 63 I CB -0.236 37.620 38.000 -0.241 0.000 1.079 63 I HN 0.242 nan 8.210 nan 0.000 0.425 64 I N -0.383 120.196 120.570 0.015 0.000 2.277 64 I HA -0.230 3.902 4.170 -0.062 0.000 0.243 64 I C 2.596 178.743 176.117 0.049 0.000 1.094 64 I CA 0.984 62.303 61.300 0.031 0.000 1.393 64 I CB -0.151 37.783 38.000 -0.111 0.000 1.078 64 I HN 0.080 nan 8.210 nan 0.000 0.417 65 S N 1.151 116.864 115.700 0.022 0.000 2.374 65 S HA -0.170 4.263 4.470 -0.062 0.000 0.227 65 S C 1.489 176.129 174.600 0.068 0.000 1.037 65 S CA 1.430 59.655 58.200 0.042 0.000 1.024 65 S CB -0.376 62.838 63.200 0.025 0.000 0.861 65 S HN 0.450 nan 8.310 nan 0.000 0.456 66 N N 0.955 119.699 118.700 0.074 0.000 2.461 66 N HA 0.052 4.754 4.740 -0.062 0.000 0.188 66 N C 1.057 176.631 175.510 0.106 0.000 1.134 66 N CA 0.744 53.844 53.050 0.083 0.000 0.878 66 N CB 0.173 38.712 38.487 0.087 0.000 0.972 66 N HN 0.570 nan 8.380 nan 0.000 0.456 67 S N -1.251 114.530 115.700 0.134 0.000 2.687 67 S HA 0.172 4.604 4.470 -0.062 0.000 0.247 67 S C 0.303 175.029 174.600 0.211 0.000 1.050 67 S CA -0.493 57.809 58.200 0.169 0.000 1.063 67 S CB 0.073 63.401 63.200 0.213 0.000 1.039 67 S HN 0.038 nan 8.310 nan 0.000 0.580 68 L N 3.762 125.109 121.223 0.207 0.000 2.562 68 L HA 0.552 4.854 4.340 -0.062 0.000 0.271 68 L C -0.125 176.885 176.870 0.233 0.000 1.167 68 L CA 0.553 55.553 54.840 0.267 0.000 0.917 68 L CB 0.483 42.678 42.059 0.226 0.000 1.187 68 L HN 0.353 nan 8.230 nan 0.000 0.482 69 S N 5.494 121.355 115.700 0.268 0.000 2.538 69 S HA 0.872 5.304 4.470 -0.062 0.000 0.288 69 S C -0.896 173.853 174.600 0.248 0.000 1.108 69 S CA -0.586 57.687 58.200 0.122 0.000 0.971 69 S CB 0.686 63.932 63.200 0.077 0.000 1.041 69 S HN 0.512 nan 8.310 nan 0.000 0.483 70 F N 1.109 121.144 119.950 0.142 0.000 2.711 70 F HA 0.800 5.285 4.527 -0.070 0.000 0.313 70 F C -1.435 174.457 175.800 0.153 0.000 1.141 70 F CA -1.095 57.016 58.000 0.185 0.000 0.941 70 F CB 1.110 40.256 39.000 0.242 0.000 1.349 70 F HN 0.452 nan 8.300 nan 0.000 0.464 71 D N 1.404 122.080 120.400 0.460 0.000 2.421 71 D HA 0.431 5.034 4.640 -0.062 0.000 0.254 71 D C 0.596 177.034 176.300 0.231 0.000 1.238 71 D CA -0.443 53.707 54.000 0.251 0.000 0.919 71 D CB 0.852 41.707 40.800 0.092 0.000 1.152 71 D HN 0.613 nan 8.370 nan 0.000 0.552 72 I N 2.110 122.868 120.570 0.313 0.000 2.335 72 I HA -0.238 3.895 4.170 -0.062 0.000 0.251 72 I C 1.967 178.074 176.117 -0.016 0.000 1.129 72 I CA 0.448 61.866 61.300 0.198 0.000 1.402 72 I CB -0.164 37.975 38.000 0.231 0.000 1.069 72 I HN 0.327 nan 8.210 nan 0.000 0.424 73 V N 1.753 121.659 119.914 -0.014 0.000 2.216 73 V HA -0.316 3.766 4.120 -0.062 0.000 0.242 73 V C 1.962 177.968 176.094 -0.146 0.000 1.042 73 V CA 2.645 64.909 62.300 -0.059 0.000 0.991 73 V CB -0.927 30.877 31.823 -0.032 0.000 0.633 73 V HN 0.496 nan 8.190 nan 0.000 0.449 74 N N -0.250 118.361 118.700 -0.149 0.000 2.381 74 N HA -0.067 4.635 4.740 -0.062 0.000 0.182 74 N C -0.066 175.206 175.510 -0.396 0.000 1.025 74 N CA 0.285 53.214 53.050 -0.202 0.000 0.888 74 N CB -0.032 38.382 38.487 -0.123 0.000 0.965 74 N HN 0.452 nan 8.380 nan 0.000 0.438 75 K N 0.713 120.744 120.400 -0.615 0.000 3.510 75 K HA -0.110 4.173 4.320 -0.062 0.000 0.275 75 K C -1.209 174.927 176.600 -0.773 0.000 1.094 75 K CA 0.215 55.586 56.287 -1.527 0.000 0.822 75 K CB -1.732 29.665 32.500 -1.839 0.000 1.351 75 K HN 0.331 nan 8.250 nan 0.000 0.458 76 S N 0.245 115.873 115.700 -0.121 0.000 2.526 76 S HA 0.846 5.278 4.470 -0.062 0.000 0.293 76 S C -0.663 174.159 174.600 0.371 0.000 1.092 76 S CA -1.098 57.185 58.200 0.137 0.000 0.980 76 S CB 2.883 66.109 63.200 0.043 0.000 1.048 76 S HN 0.384 nan 8.310 nan 0.000 0.483 77 L N 2.397 123.759 121.223 0.232 0.000 2.464 77 L HA 0.609 4.912 4.340 -0.062 0.000 0.266 77 L C -1.108 175.916 176.870 0.257 0.000 0.965 77 L CA -0.360 54.660 54.840 0.299 0.000 0.833 77 L CB 1.911 44.123 42.059 0.256 0.000 1.296 77 L HN 1.043 nan 8.230 nan 0.000 0.405 78 Q N 3.568 123.547 119.800 0.298 0.000 2.496 78 Q HA 0.845 5.148 4.340 -0.062 0.000 0.286 78 Q C -1.398 174.821 176.000 0.366 0.000 1.103 78 Q CA -0.800 55.116 55.803 0.189 0.000 0.813 78 Q CB 2.815 31.604 28.738 0.084 0.000 1.444 78 Q HN 0.600 nan 8.270 nan 0.000 0.443 79 F N -3.155 116.886 119.950 0.151 0.000 2.878 79 F HA 0.524 4.997 4.527 -0.090 0.000 0.322 79 F C -2.002 173.874 175.800 0.127 0.000 1.154 79 F CA -1.326 56.760 58.000 0.143 0.000 0.896 79 F CB 1.014 40.117 39.000 0.171 0.000 1.313 79 F HN 0.452 nan 8.300 nan 0.000 0.451 80 K N 0.812 121.482 120.400 0.450 0.000 2.110 80 K HA 0.645 4.927 4.320 -0.062 0.000 0.263 80 K C -2.021 174.845 176.600 0.444 0.000 0.975 80 K CA -0.926 55.549 56.287 0.314 0.000 0.895 80 K CB 1.990 34.652 32.500 0.271 0.000 1.060 80 K HN 0.745 nan 8.250 nan 0.000 0.448 81 Y N 0.456 120.828 120.300 0.118 0.000 2.474 81 Y HA 0.146 4.673 4.550 -0.037 0.000 0.326 81 Y C -1.412 174.439 175.900 -0.081 0.000 1.160 81 Y CA -0.940 57.163 58.100 0.005 0.000 1.056 81 Y CB 1.351 39.910 38.460 0.165 0.000 1.330 81 Y HN 0.383 nan 8.280 nan 0.000 0.447 82 K N 4.281 124.361 120.400 -0.533 0.000 2.336 82 K HA 0.405 4.688 4.320 -0.062 0.000 0.290 82 K C -0.616 176.004 176.600 0.033 0.000 1.067 82 K CA 0.375 56.510 56.287 -0.254 0.000 0.962 82 K CB 0.730 32.984 32.500 -0.410 0.000 1.008 82 K HN 0.637 nan 8.250 nan 0.000 0.467 83 T N 0.779 115.421 114.554 0.147 0.000 2.774 83 T HA 0.064 4.377 4.350 -0.062 0.000 0.325 83 T C -0.384 174.365 174.700 0.083 0.000 1.753 83 T CA -0.635 61.559 62.100 0.157 0.000 1.024 83 T CB 1.240 70.251 68.868 0.238 0.000 1.628 83 T HN 0.431 nan 8.240 nan 0.000 0.497 84 Q N 0.867 120.693 119.800 0.044 0.000 2.304 84 Q HA 0.170 4.472 4.340 -0.062 0.000 0.204 84 Q C 0.344 176.342 176.000 -0.003 0.000 0.936 84 Q CA 0.681 56.496 55.803 0.021 0.000 0.878 84 Q CB 0.097 28.843 28.738 0.012 0.000 0.983 84 Q HN 0.623 nan 8.270 nan 0.000 0.516 85 K N 1.468 121.855 120.400 -0.022 0.000 2.243 85 K HA 0.422 4.705 4.320 -0.062 0.000 0.232 85 K C 0.760 177.327 176.600 -0.054 0.000 1.237 85 K CA 0.137 56.397 56.287 -0.045 0.000 1.161 85 K CB 0.379 32.834 32.500 -0.074 0.000 1.505 85 K HN -0.005 nan 8.250 nan 0.000 0.271 86 A N 2.082 124.875 122.820 -0.044 0.000 1.843 86 A HA -0.111 4.171 4.320 -0.062 0.000 0.213 86 A C 2.110 179.656 177.584 -0.064 0.000 1.202 86 A CA 1.418 53.419 52.037 -0.061 0.000 0.607 86 A CB -0.663 18.305 19.000 -0.053 0.000 0.847 86 A HN 0.558 nan 8.150 nan 0.000 0.445 87 T N 1.289 115.816 114.554 -0.046 0.000 2.620 87 T HA -0.229 4.084 4.350 -0.062 0.000 0.267 87 T C 1.782 176.454 174.700 -0.047 0.000 1.044 87 T CA 1.878 63.956 62.100 -0.037 0.000 1.161 87 T CB -0.537 68.315 68.868 -0.027 0.000 0.862 87 T HN 0.306 nan 8.240 nan 0.000 0.438 88 I N 0.844 121.380 120.570 -0.056 0.000 2.127 88 I HA -0.104 4.029 4.170 -0.062 0.000 0.241 88 I C 2.392 178.458 176.117 -0.085 0.000 1.075 88 I CA 1.091 62.351 61.300 -0.067 0.000 1.334 88 I CB -1.608 36.347 38.000 -0.075 0.000 1.040 88 I HN 0.208 nan 8.210 nan 0.000 0.405 89 L N 1.137 122.299 121.223 -0.102 0.000 1.994 89 L HA -0.188 4.114 4.340 -0.062 0.000 0.208 89 L C 2.526 179.317 176.870 -0.133 0.000 1.071 89 L CA 1.824 56.584 54.840 -0.132 0.000 0.745 89 L CB -0.802 41.161 42.059 -0.160 0.000 0.892 89 L HN 0.264 nan 8.230 nan 0.000 0.431 90 E N -0.267 119.874 120.200 -0.099 0.000 2.033 90 E HA -0.288 4.025 4.350 -0.062 0.000 0.199 90 E C 2.147 178.703 176.600 -0.075 0.000 1.011 90 E CA 1.342 57.705 56.400 -0.061 0.000 0.815 90 E CB -0.519 29.180 29.700 -0.002 0.000 0.755 90 E HN 0.637 nan 8.360 nan 0.000 0.451 91 A N 1.496 124.287 122.820 -0.048 0.000 1.859 91 A HA -0.299 3.983 4.320 -0.062 0.000 0.218 91 A C 2.431 179.967 177.584 -0.081 0.000 1.209 91 A CA 2.393 54.406 52.037 -0.039 0.000 0.639 91 A CB -1.004 17.976 19.000 -0.033 0.000 0.835 91 A HN 0.198 nan 8.150 nan 0.000 0.450 92 S N -0.307 115.332 115.700 -0.101 0.000 2.392 92 S HA -0.178 4.255 4.470 -0.062 0.000 0.232 92 S C 1.793 176.286 174.600 -0.179 0.000 1.041 92 S CA 1.657 59.787 58.200 -0.116 0.000 1.026 92 S CB -0.501 62.631 63.200 -0.113 0.000 0.845 92 S HN 0.478 nan 8.310 nan 0.000 0.465 93 L N 0.793 121.835 121.223 -0.302 0.000 2.072 93 L HA -0.051 4.251 4.340 -0.062 0.000 0.205 93 L C 2.559 179.055 176.870 -0.623 0.000 1.079 93 L CA 1.141 55.626 54.840 -0.592 0.000 0.752 93 L CB -0.388 41.056 42.059 -1.025 0.000 0.906 93 L HN 0.267 nan 8.230 nan 0.000 0.436 94 K N 0.803 121.003 120.400 -0.333 0.000 2.097 94 K HA -0.262 4.021 4.320 -0.062 0.000 0.206 94 K C 2.133 178.744 176.600 0.018 0.000 1.049 94 K CA 1.521 57.833 56.287 0.041 0.000 0.933 94 K CB 0.071 32.666 32.500 0.159 0.000 0.717 94 K HN 0.096 nan 8.250 nan 0.000 0.442 95 K N 0.954 121.329 120.400 -0.041 0.000 1.987 95 K HA -0.187 4.096 4.320 -0.062 0.000 0.216 95 K C 2.017 178.607 176.600 -0.016 0.000 1.051 95 K CA 1.922 58.198 56.287 -0.018 0.000 0.942 95 K CB -0.333 32.149 32.500 -0.030 0.000 0.722 95 K HN 0.124 nan 8.250 nan 0.000 0.444 96 L N 0.293 121.489 121.223 -0.045 0.000 2.103 96 L HA -0.158 4.144 4.340 -0.062 0.000 0.215 96 L C 0.912 177.757 176.870 -0.041 0.000 1.080 96 L CA 1.125 55.951 54.840 -0.024 0.000 0.764 96 L CB -0.265 41.799 42.059 0.008 0.000 0.890 96 L HN 0.310 nan 8.230 nan 0.000 0.435 97 I N -1.289 119.255 120.570 -0.043 0.000 2.641 97 I HA 0.140 4.273 4.170 -0.062 0.000 0.275 97 I C -1.773 174.446 176.117 0.170 0.000 1.129 97 I CA -1.383 59.907 61.300 -0.017 0.000 1.094 97 I CB 1.621 39.453 38.000 -0.279 0.000 1.232 97 I HN -0.194 nan 8.210 nan 0.000 0.503 98 P HA -0.231 nan 4.420 nan 0.000 0.216 98 P C 1.346 178.743 177.300 0.163 0.000 1.154 98 P CA 1.268 64.449 63.100 0.134 0.000 0.865 98 P CB 0.320 32.069 31.700 0.082 0.000 0.789 99 A N -3.407 119.531 122.820 0.197 0.000 2.259 99 A HA 0.057 4.340 4.320 -0.062 0.000 0.208 99 A C 0.026 177.629 177.584 0.031 0.000 1.201 99 A CA 0.088 52.190 52.037 0.108 0.000 0.824 99 A CB -0.969 18.075 19.000 0.073 0.000 0.838 99 A HN 0.168 nan 8.150 nan 0.000 0.485 100 W N -1.574 119.719 121.300 -0.013 0.000 2.781 100 W HA 0.621 5.244 4.660 -0.061 0.000 0.345 100 W C -0.254 176.200 176.519 -0.109 0.000 1.085 100 W CA -0.665 56.597 57.345 -0.139 0.000 1.198 100 W CB 1.175 30.409 29.460 -0.378 0.000 1.423 100 W HN -0.007 nan 8.180 nan 0.000 0.532 101 E N 1.526 121.741 120.200 0.026 0.000 2.129 101 E HA 0.430 4.742 4.350 -0.062 0.000 0.268 101 E C -1.607 174.971 176.600 -0.036 0.000 0.900 101 E CA -0.617 55.821 56.400 0.062 0.000 0.755 101 E CB 0.358 30.074 29.700 0.028 0.000 1.117 101 E HN 0.117 nan 8.360 nan 0.000 0.410 102 F N 2.028 122.052 119.950 0.124 0.000 2.420 102 F HA 0.444 4.929 4.527 -0.069 0.000 0.342 102 F C 0.462 176.258 175.800 -0.007 0.000 1.113 102 F CA -0.587 57.466 58.000 0.089 0.000 1.059 102 F CB 2.039 41.086 39.000 0.078 0.000 1.128 102 F HN 0.124 nan 8.300 nan 0.000 0.475 103 T N 5.116 119.723 114.554 0.088 0.000 2.815 103 T HA 0.467 4.779 4.350 -0.062 0.000 0.289 103 T C -0.327 174.250 174.700 -0.206 0.000 1.000 103 T CA -0.461 61.621 62.100 -0.030 0.000 0.958 103 T CB 0.627 69.489 68.868 -0.009 0.000 0.944 103 T HN 0.179 nan 8.240 nan 0.000 0.442 104 I N 4.662 125.086 120.570 -0.243 0.000 2.325 104 I HA 0.364 4.497 4.170 -0.062 0.000 0.291 104 I C 0.218 176.217 176.117 -0.197 0.000 1.019 104 I CA -0.554 60.528 61.300 -0.363 0.000 1.302 104 I CB 0.781 38.612 38.000 -0.282 0.000 1.401 104 I HN 0.578 nan 8.210 nan 0.000 0.485 105 I N 8.660 129.127 120.570 -0.172 0.000 2.336 105 I HA 0.246 4.379 4.170 -0.062 0.000 0.292 105 I C -2.002 174.056 176.117 -0.098 0.000 0.991 105 I CA -1.897 59.334 61.300 -0.115 0.000 1.227 105 I CB 1.785 39.741 38.000 -0.073 0.000 1.366 105 I HN 0.286 nan 8.210 nan 0.000 0.466 106 P HA -0.079 nan 4.420 nan 0.000 0.270 106 P C -0.974 176.171 177.300 -0.258 0.000 1.242 106 P CA 0.063 63.048 63.100 -0.191 0.000 0.768 106 P CB 0.177 31.724 31.700 -0.255 0.000 0.820 107 Y N 7.318 127.534 120.300 -0.140 0.000 2.584 107 Y HA 0.159 4.715 4.550 0.010 0.000 0.351 107 Y C -0.187 175.756 175.900 0.071 0.000 1.030 107 Y CA 0.150 58.223 58.100 -0.045 0.000 1.332 107 Y CB -0.206 38.237 38.460 -0.029 0.000 1.148 107 Y HN 0.398 nan 8.280 nan 0.000 0.528 115 D N 1.760 122.145 120.400 -0.025 0.000 2.389 115 D HA 0.243 4.845 4.640 -0.062 0.000 0.247 115 D C 1.712 178.002 176.300 -0.016 0.000 1.128 115 D CA -0.440 53.549 54.000 -0.018 0.000 0.884 115 D CB 0.547 41.339 40.800 -0.013 0.000 1.194 115 D HN 0.484 nan 8.370 nan 0.000 0.441 116 I N 0.577 121.138 120.570 -0.015 0.000 2.264 116 I HA -0.223 3.910 4.170 -0.062 0.000 0.248 116 I C 1.376 177.486 176.117 -0.012 0.000 1.111 116 I CA 1.050 62.342 61.300 -0.014 0.000 1.382 116 I CB -0.656 37.336 38.000 -0.014 0.000 1.060 116 I HN 0.285 nan 8.210 nan 0.000 0.418 117 T N 0.485 115.033 114.554 -0.009 0.000 2.851 117 T HA -0.086 4.227 4.350 -0.062 0.000 0.262 117 T C 1.588 176.285 174.700 -0.005 0.000 1.043 117 T CA 1.325 63.421 62.100 -0.007 0.000 1.140 117 T CB -0.325 68.541 68.868 -0.004 0.000 0.872 117 T HN 0.425 nan 8.240 nan 0.000 0.446 118 D N 0.948 121.344 120.400 -0.006 0.000 2.221 118 D HA -0.027 4.576 4.640 -0.062 0.000 0.204 118 D C 1.943 178.239 176.300 -0.006 0.000 0.982 118 D CA 0.856 54.853 54.000 -0.006 0.000 0.857 118 D CB 0.002 40.796 40.800 -0.009 0.000 0.934 118 D HN 0.389 nan 8.370 nan 0.000 0.475 119 I N 0.333 120.898 120.570 -0.009 0.000 2.277 119 I HA -0.181 3.952 4.170 -0.062 0.000 0.243 119 I C 2.465 178.578 176.117 -0.005 0.000 1.094 119 I CA 0.393 61.688 61.300 -0.009 0.000 1.393 119 I CB -0.090 37.902 38.000 -0.014 0.000 1.078 119 I HN -0.162 nan 8.210 nan 0.000 0.417 120 V N 1.224 121.134 119.914 -0.007 0.000 2.392 120 V HA -0.281 3.802 4.120 -0.062 0.000 0.249 120 V C 2.674 178.770 176.094 0.005 0.000 1.059 120 V CA 2.217 64.513 62.300 -0.007 0.000 1.051 120 V CB -0.931 30.886 31.823 -0.010 0.000 0.658 120 V HN 0.600 nan 8.190 nan 0.000 0.455 121 S N -0.308 115.396 115.700 0.006 0.000 2.344 121 S HA -0.265 4.168 4.470 -0.062 0.000 0.217 121 S C 2.205 176.817 174.600 0.020 0.000 1.033 121 S CA 1.885 60.093 58.200 0.013 0.000 1.017 121 S CB -0.941 62.264 63.200 0.009 0.000 0.941 121 S HN 0.467 nan 8.310 nan 0.000 0.430 122 S N 1.521 117.229 115.700 0.014 0.000 2.374 122 S HA -0.040 4.392 4.470 -0.062 0.000 0.227 122 S C 1.910 176.527 174.600 0.028 0.000 1.037 122 S CA 1.565 59.775 58.200 0.016 0.000 1.024 122 S CB -0.832 62.373 63.200 0.008 0.000 0.861 122 S HN 0.559 nan 8.310 nan 0.000 0.456 123 L N 0.706 121.944 121.223 0.024 0.000 2.083 123 L HA -0.110 4.192 4.340 -0.062 0.000 0.209 123 L C 2.852 179.764 176.870 0.071 0.000 1.083 123 L CA 1.569 56.429 54.840 0.034 0.000 0.752 123 L CB -0.595 41.468 42.059 0.006 0.000 0.899 123 L HN 0.376 nan 8.230 nan 0.000 0.433 124 Q N 0.753 120.592 119.800 0.066 0.000 2.049 124 Q HA -0.122 4.180 4.340 -0.062 0.000 0.198 124 Q C 2.158 178.231 176.000 0.121 0.000 0.971 124 Q CA 1.527 57.397 55.803 0.111 0.000 0.833 124 Q CB -0.320 28.462 28.738 0.073 0.000 0.896 124 Q HN 0.445 nan 8.270 nan 0.000 0.434 125 L N 0.153 121.417 121.223 0.069 0.000 2.261 125 L HA -0.214 4.089 4.340 -0.062 0.000 0.216 125 L C 2.334 179.232 176.870 0.047 0.000 1.114 125 L CA 1.283 56.151 54.840 0.046 0.000 0.777 125 L CB -0.402 41.673 42.059 0.027 0.000 0.910 125 L HN 0.350 nan 8.230 nan 0.000 0.440 126 Q N -1.029 118.814 119.800 0.073 0.000 2.123 126 Q HA -0.112 4.191 4.340 -0.062 0.000 0.196 126 Q C 2.063 178.128 176.000 0.107 0.000 0.958 126 Q CA 0.850 56.696 55.803 0.072 0.000 0.841 126 Q CB -0.083 28.699 28.738 0.073 0.000 0.915 126 Q HN 0.339 nan 8.270 nan 0.000 0.455 127 F N 2.100 122.047 119.950 -0.005 0.000 2.307 127 F HA -0.155 4.334 4.527 -0.063 0.000 0.301 127 F C 1.388 177.185 175.800 -0.005 0.000 1.076 127 F CA 1.361 59.358 58.000 -0.005 0.000 1.383 127 F CB 0.186 39.184 39.000 -0.005 0.000 1.055 127 F HN 0.049 nan 8.300 nan 0.000 0.526 128 E N -0.456 119.658 120.200 -0.144 0.000 2.099 128 E HA 0.012 4.324 4.350 -0.062 0.000 0.191 128 E C 1.456 177.960 176.600 -0.160 0.000 0.962 128 E CA 0.600 56.868 56.400 -0.219 0.000 0.826 128 E CB -0.205 29.440 29.700 -0.092 0.000 0.788 128 E HN 0.347 nan 8.360 nan 0.000 0.461 136 G N -0.375 108.450 108.800 0.043 0.000 2.603 136 G HA2 -0.072 3.851 3.960 -0.062 0.000 0.214 136 G HA3 -0.072 3.851 3.960 -0.062 0.000 0.214 136 G C 0.482 175.422 174.900 0.067 0.000 1.140 136 G CA 0.474 45.607 45.100 0.055 0.000 0.800 136 G HN 0.535 nan 8.290 nan 0.000 0.533 137 N N 0.294 119.026 118.700 0.052 0.000 2.305 137 N HA -0.041 4.662 4.740 -0.062 0.000 0.179 137 N C 2.355 177.888 175.510 0.038 0.000 1.019 137 N CA 0.711 53.786 53.050 0.042 0.000 0.869 137 N CB 0.139 38.649 38.487 0.038 0.000 1.000 137 N HN 0.140 nan 8.380 nan 0.000 0.431 138 S N 0.380 116.108 115.700 0.047 0.000 2.359 138 S HA -0.212 4.221 4.470 -0.062 0.000 0.224 138 S C 1.756 176.388 174.600 0.053 0.000 1.035 138 S CA 1.277 59.503 58.200 0.043 0.000 1.018 138 S CB -0.497 62.732 63.200 0.048 0.000 0.876 138 S HN 0.427 nan 8.310 nan 0.000 0.448 139 H N 0.956 120.018 119.070 -0.013 0.000 2.421 139 H HA 0.068 4.586 4.556 -0.063 0.000 0.298 139 H C 2.328 177.636 175.328 -0.033 0.000 1.087 139 H CA 1.502 57.538 56.048 -0.020 0.000 1.330 139 H CB -0.360 29.392 29.762 -0.016 0.000 1.388 139 H HN 0.300 nan 8.280 nan 0.000 0.526 140 S N -0.508 115.165 115.700 -0.045 0.000 2.371 140 S HA -0.092 4.341 4.470 -0.062 0.000 0.224 140 S C 1.936 176.450 174.600 -0.144 0.000 1.029 140 S CA 1.201 59.335 58.200 -0.110 0.000 0.978 140 S CB -0.016 63.161 63.200 -0.039 0.000 0.833 140 S HN 0.475 nan 8.310 nan 0.000 0.466 141 K N 0.702 121.048 120.400 -0.090 0.000 2.025 141 K HA -0.058 4.224 4.320 -0.062 0.000 0.207 141 K C 2.237 178.773 176.600 -0.108 0.000 1.049 141 K CA 1.263 57.502 56.287 -0.081 0.000 0.933 141 K CB -0.248 32.232 32.500 -0.034 0.000 0.714 141 K HN 0.131 nan 8.250 nan 0.000 0.438 142 K N 1.252 121.584 120.400 -0.113 0.000 2.032 142 K HA -0.189 4.093 4.320 -0.062 0.000 0.218 142 K C 2.026 178.530 176.600 -0.160 0.000 1.054 142 K CA 1.878 58.092 56.287 -0.121 0.000 0.941 142 K CB -0.203 32.220 32.500 -0.129 0.000 0.720 142 K HN -0.025 nan 8.250 nan 0.000 0.449 143 M N 0.164 119.615 119.600 -0.248 0.000 2.108 143 M HA -0.135 4.308 4.480 -0.062 0.000 0.261 143 M C 2.325 178.505 176.300 -0.199 0.000 1.066 143 M CA 1.549 56.708 55.300 -0.235 0.000 1.107 143 M CB -1.108 31.313 32.600 -0.298 0.000 1.356 143 M HN 0.186 nan 8.290 nan 0.000 0.406 144 L N -0.322 120.777 121.223 -0.208 0.000 2.042 144 L HA -0.254 4.049 4.340 -0.062 0.000 0.210 144 L C 2.524 179.312 176.870 -0.138 0.000 1.076 144 L CA 1.269 55.987 54.840 -0.202 0.000 0.749 144 L CB -0.601 41.338 42.059 -0.201 0.000 0.893 144 L HN 0.183 nan 8.230 nan 0.000 0.432 145 K N 0.024 120.362 120.400 -0.103 0.000 2.032 145 K HA -0.156 4.127 4.320 -0.062 0.000 0.209 145 K C 2.119 178.679 176.600 -0.066 0.000 1.048 145 K CA 1.634 57.880 56.287 -0.068 0.000 0.927 145 K CB -0.736 31.732 32.500 -0.054 0.000 0.712 145 K HN 0.312 nan 8.250 nan 0.000 0.441 146 A N 0.901 123.676 122.820 -0.074 0.000 1.851 146 A HA -0.163 4.119 4.320 -0.062 0.000 0.216 146 A C 2.094 179.642 177.584 -0.060 0.000 1.195 146 A CA 1.769 53.773 52.037 -0.056 0.000 0.622 146 A CB -0.976 17.991 19.000 -0.055 0.000 0.831 146 A HN 0.329 nan 8.150 nan 0.000 0.444 147 L N -0.782 120.381 121.223 -0.099 0.000 2.283 147 L HA -0.183 4.120 4.340 -0.062 0.000 0.217 147 L C 1.780 178.564 176.870 -0.143 0.000 1.104 147 L CA 1.869 56.620 54.840 -0.148 0.000 0.772 147 L CB -0.233 41.657 42.059 -0.281 0.000 0.899 147 L HN 0.435 nan 8.230 nan 0.000 0.439 148 L N -1.947 119.218 121.223 -0.096 0.000 2.445 148 L HA 0.066 4.369 4.340 -0.062 0.000 0.207 148 L C 2.529 179.386 176.870 -0.022 0.000 1.053 148 L CA 0.752 55.556 54.840 -0.060 0.000 0.841 148 L CB -0.521 41.510 42.059 -0.047 0.000 1.074 148 L HN 0.398 nan 8.230 nan 0.000 0.479 149 S N -0.037 115.650 115.700 -0.021 0.000 2.356 149 S HA -0.136 4.297 4.470 -0.062 0.000 0.223 149 S C 0.933 175.537 174.600 0.005 0.000 1.032 149 S CA 0.407 58.604 58.200 -0.006 0.000 1.005 149 S CB -0.422 62.771 63.200 -0.011 0.000 0.867 149 S HN 0.364 nan 8.310 nan 0.000 0.449 150 E N 0.788 120.992 120.200 0.006 0.000 2.665 150 E HA 0.194 4.506 4.350 -0.062 0.000 0.272 150 E C 1.824 178.443 176.600 0.030 0.000 1.429 150 E CA 0.162 56.573 56.400 0.019 0.000 1.219 150 E CB -0.329 29.388 29.700 0.027 0.000 0.952 150 E HN 0.417 nan 8.360 nan 0.000 0.556 151 G N 0.357 109.179 108.800 0.038 0.000 2.672 151 G HA2 -0.310 3.613 3.960 -0.062 0.000 0.218 151 G HA3 -0.310 3.613 3.960 -0.062 0.000 0.218 151 G C 0.060 174.993 174.900 0.055 0.000 1.238 151 G CA 0.740 45.867 45.100 0.045 0.000 0.791 151 G HN 0.532 nan 8.290 nan 0.000 0.606 152 E N 0.873 121.112 120.200 0.065 0.000 2.653 152 E HA 0.226 4.538 4.350 -0.062 0.000 0.264 152 E C 0.650 177.289 176.600 0.065 0.000 0.949 152 E CA 0.218 56.663 56.400 0.075 0.000 0.953 152 E CB 0.453 30.211 29.700 0.096 0.000 0.925 152 E HN 0.459 nan 8.360 nan 0.000 0.475 153 S N 3.041 118.794 115.700 0.089 0.000 2.693 153 S HA 0.224 4.657 4.470 -0.062 0.000 0.276 153 S C 1.311 175.947 174.600 0.059 0.000 1.192 153 S CA -0.953 57.313 58.200 0.109 0.000 0.994 153 S CB 0.828 64.133 63.200 0.175 0.000 1.012 153 S HN 0.414 nan 8.310 nan 0.000 0.550 154 I N -0.296 120.296 120.570 0.037 0.000 2.118 154 I HA -0.155 3.978 4.170 -0.062 0.000 0.241 154 I C 2.119 178.061 176.117 -0.292 0.000 1.070 154 I CA 1.486 62.682 61.300 -0.173 0.000 1.327 154 I CB -1.546 36.318 38.000 -0.228 0.000 1.034 154 I HN 0.794 nan 8.210 nan 0.000 0.405 155 W N 1.380 122.642 121.300 -0.062 0.000 2.392 155 W HA -0.162 4.462 4.660 -0.061 0.000 0.279 155 W C 2.567 179.075 176.519 -0.019 0.000 1.225 155 W CA 0.801 58.112 57.345 -0.056 0.000 1.233 155 W CB -0.262 29.194 29.460 -0.007 0.000 1.122 155 W HN 0.253 nan 8.180 nan 0.000 0.561 156 E N -0.060 120.253 120.200 0.188 0.000 2.112 156 E HA -0.139 4.174 4.350 -0.062 0.000 0.190 156 E C 1.982 178.647 176.600 0.108 0.000 0.979 156 E CA 1.047 57.536 56.400 0.150 0.000 0.814 156 E CB -0.372 29.407 29.700 0.132 0.000 0.762 156 E HN 0.299 nan 8.360 nan 0.000 0.460 157 I N 1.159 121.751 120.570 0.038 0.000 2.286 157 I HA -0.237 3.895 4.170 -0.062 0.000 0.248 157 I C 2.298 178.412 176.117 -0.005 0.000 1.115 157 I CA 1.033 62.332 61.300 -0.002 0.000 1.392 157 I CB -0.189 37.702 38.000 -0.181 0.000 1.065 157 I HN 0.091 nan 8.210 nan 0.000 0.418 158 T N -0.323 114.186 114.554 -0.076 0.000 2.777 158 T HA -0.213 4.100 4.350 -0.062 0.000 0.266 158 T C 1.823 176.594 174.700 0.117 0.000 1.040 158 T CA 1.360 63.457 62.100 -0.005 0.000 1.141 158 T CB -0.163 68.528 68.868 -0.295 0.000 0.868 158 T HN 0.404 nan 8.240 nan 0.000 0.444 159 E N 0.817 121.097 120.200 0.134 0.000 2.110 159 E HA -0.141 4.172 4.350 -0.062 0.000 0.193 159 E C 2.066 178.719 176.600 0.088 0.000 0.988 159 E CA 0.994 57.483 56.400 0.148 0.000 0.804 159 E CB 0.088 29.887 29.700 0.165 0.000 0.745 159 E HN 0.403 nan 8.360 nan 0.000 0.458 160 K N 0.078 120.526 120.400 0.080 0.000 2.062 160 K HA -0.058 4.225 4.320 -0.062 0.000 0.205 160 K C 2.197 178.764 176.600 -0.055 0.000 1.051 160 K CA 1.087 57.400 56.287 0.042 0.000 0.941 160 K CB -0.024 32.541 32.500 0.108 0.000 0.719 160 K HN 0.180 nan 8.250 nan 0.000 0.440 161 I N 0.995 121.514 120.570 -0.086 0.000 2.142 161 I HA -0.268 3.865 4.170 -0.062 0.000 0.240 161 I C 2.241 178.096 176.117 -0.437 0.000 1.078 161 I CA 0.741 61.825 61.300 -0.360 0.000 1.343 161 I CB -0.181 37.470 38.000 -0.582 0.000 1.046 161 I HN 0.101 nan 8.210 nan 0.000 0.405 162 L N 0.878 121.944 121.223 -0.261 0.000 2.261 162 L HA -0.200 4.102 4.340 -0.062 0.000 0.216 162 L C 1.637 178.553 176.870 0.076 0.000 1.114 162 L CA 1.965 56.802 54.840 -0.005 0.000 0.777 162 L CB -0.984 41.144 42.059 0.115 0.000 0.910 162 L HN 0.250 nan 8.230 nan 0.000 0.440 163 N N -1.809 116.885 118.700 -0.011 0.000 2.392 163 N HA -0.057 4.646 4.740 -0.062 0.000 0.177 163 N C 1.550 177.017 175.510 -0.071 0.000 1.066 163 N CA 0.653 53.711 53.050 0.013 0.000 0.895 163 N CB 0.122 38.632 38.487 0.039 0.000 0.988 163 N HN 0.393 nan 8.380 nan 0.000 0.457 164 S N -0.302 115.247 115.700 -0.251 0.000 2.595 164 S HA -0.015 4.418 4.470 -0.062 0.000 0.235 164 S C 1.073 175.430 174.600 -0.404 0.000 0.974 164 S CA 0.620 58.594 58.200 -0.376 0.000 0.942 164 S CB -0.513 62.339 63.200 -0.580 0.000 0.766 164 S HN 0.286 nan 8.310 nan 0.000 0.536 165 F N 0.813 120.736 119.950 -0.047 0.000 2.694 165 F HA 0.354 4.843 4.527 -0.063 0.000 0.292 165 F C 2.438 178.238 175.800 -0.001 0.000 1.121 165 F CA -0.217 57.793 58.000 0.017 0.000 1.352 165 F CB 0.027 39.085 39.000 0.096 0.000 1.107 165 F HN 0.204 nan 8.300 nan 0.000 0.597 166 E N 0.178 120.419 120.200 0.068 0.000 2.171 166 E HA -0.238 4.075 4.350 -0.062 0.000 0.197 166 E C 0.372 176.665 176.600 -0.512 0.000 0.997 166 E CA 1.635 57.883 56.400 -0.253 0.000 0.810 166 E CB 0.019 29.460 29.700 -0.432 0.000 0.738 166 E HN 0.555 nan 8.360 nan 0.000 0.467 167 Y N -1.718 118.641 120.300 0.098 0.000 2.738 167 Y HA 0.131 4.643 4.550 -0.062 0.000 0.249 167 Y C 1.089 177.019 175.900 0.050 0.000 1.153 167 Y CA 0.089 58.227 58.100 0.064 0.000 1.165 167 Y CB 1.112 39.595 38.460 0.037 0.000 1.235 167 Y HN 0.061 nan 8.280 nan 0.000 0.559 168 T N -4.286 110.367 114.554 0.165 0.000 3.010 168 T HA 0.214 4.526 4.350 -0.062 0.000 0.257 168 T C 0.606 175.387 174.700 0.135 0.000 1.020 168 T CA -0.107 62.066 62.100 0.122 0.000 0.938 168 T CB 0.163 69.074 68.868 0.072 0.000 1.049 168 T HN -0.047 nan 8.240 nan 0.000 0.522 169 S N 1.349 117.152 115.700 0.171 0.000 2.610 169 S HA 0.466 4.899 4.470 -0.062 0.000 0.273 169 S C 1.062 175.674 174.600 0.021 0.000 1.274 169 S CA -0.883 57.420 58.200 0.173 0.000 1.023 169 S CB 2.269 65.608 63.200 0.231 0.000 0.962 169 S HN 0.373 nan 8.310 nan 0.000 0.523 170 R N 0.185 120.633 120.500 -0.086 0.000 2.075 170 R HA 0.079 4.381 4.340 -0.062 0.000 0.226 170 R C -0.628 175.267 176.300 -0.674 0.000 1.114 170 R CA 1.214 57.030 56.100 -0.474 0.000 0.972 170 R CB 0.047 29.900 30.300 -0.745 0.000 0.869 170 R HN 0.590 nan 8.270 nan 0.000 0.437 171 F N -2.174 117.802 119.950 0.044 0.000 2.593 171 F HA 0.349 4.839 4.527 -0.063 0.000 0.320 171 F C 1.300 177.107 175.800 0.011 0.000 1.060 171 F CA -1.063 56.952 58.000 0.025 0.000 0.940 171 F CB 1.432 40.438 39.000 0.010 0.000 1.268 171 F HN -0.281 nan 8.300 nan 0.000 0.475 172 T N -0.587 114.089 114.554 0.204 0.000 2.788 172 T HA -0.171 4.141 4.350 -0.062 0.000 0.268 172 T C 1.975 176.727 174.700 0.086 0.000 1.044 172 T CA 1.511 63.680 62.100 0.116 0.000 1.139 172 T CB -0.149 68.774 68.868 0.091 0.000 0.867 172 T HN 0.523 nan 8.240 nan 0.000 0.454 173 K N 0.719 121.174 120.400 0.091 0.000 2.063 173 K HA -0.167 4.115 4.320 -0.062 0.000 0.208 173 K C 2.504 179.085 176.600 -0.031 0.000 1.048 173 K CA 1.868 58.169 56.287 0.024 0.000 0.928 173 K CB -0.265 32.223 32.500 -0.019 0.000 0.713 173 K HN 0.538 nan 8.250 nan 0.000 0.442 174 T N -0.734 113.791 114.554 -0.049 0.000 2.857 174 T HA -0.085 4.227 4.350 -0.062 0.000 0.266 174 T C 1.889 176.284 174.700 -0.508 0.000 1.048 174 T CA 0.924 62.798 62.100 -0.377 0.000 1.139 174 T CB -0.136 68.558 68.868 -0.290 0.000 0.874 174 T HN 0.186 nan 8.240 nan 0.000 0.455 175 K N 1.186 121.513 120.400 -0.122 0.000 2.044 175 K HA -0.175 4.108 4.320 -0.062 0.000 0.210 175 K C 2.285 178.900 176.600 0.025 0.000 1.049 175 K CA 1.915 58.215 56.287 0.020 0.000 0.927 175 K CB -0.825 31.725 32.500 0.084 0.000 0.713 175 K HN 0.376 nan 8.250 nan 0.000 0.443 176 T N 2.189 116.765 114.554 0.037 0.000 2.684 176 T HA -0.124 4.189 4.350 -0.062 0.000 0.267 176 T C 1.950 176.746 174.700 0.160 0.000 1.036 176 T CA 1.561 63.736 62.100 0.124 0.000 1.148 176 T CB -0.144 68.793 68.868 0.114 0.000 0.863 176 T HN 0.175 nan 8.240 nan 0.000 0.436 177 L N -0.468 120.790 121.223 0.059 0.000 2.005 177 L HA -0.087 4.215 4.340 -0.062 0.000 0.207 177 L C 2.547 179.471 176.870 0.089 0.000 1.072 177 L CA 1.360 56.273 54.840 0.121 0.000 0.744 177 L CB -0.731 41.356 42.059 0.046 0.000 0.895 177 L HN 0.233 nan 8.230 nan 0.000 0.433 178 Y N 0.571 120.822 120.300 -0.082 0.000 2.151 178 Y HA -0.297 4.216 4.550 -0.062 0.000 0.284 178 Y C 2.761 178.477 175.900 -0.307 0.000 1.166 178 Y CA 1.002 58.899 58.100 -0.338 0.000 1.163 178 Y CB -1.032 36.894 38.460 -0.890 0.000 0.974 178 Y HN 0.285 nan 8.280 nan 0.000 0.511 179 Q N -1.394 118.425 119.800 0.031 0.000 2.016 179 Q HA -0.178 4.125 4.340 -0.062 0.000 0.200 179 Q C 2.240 178.300 176.000 0.100 0.000 0.978 179 Q CA 1.607 57.480 55.803 0.116 0.000 0.833 179 Q CB -0.601 28.259 28.738 0.203 0.000 0.895 179 Q HN 0.468 nan 8.270 nan 0.000 0.427 180 F N 1.596 121.552 119.950 0.010 0.000 2.095 180 F HA -0.257 4.233 4.527 -0.062 0.000 0.298 180 F C 1.975 177.728 175.800 -0.078 0.000 1.104 180 F CA 1.233 59.209 58.000 -0.041 0.000 1.232 180 F CB -0.444 38.472 39.000 -0.139 0.000 0.987 180 F HN 0.070 nan 8.300 nan 0.000 0.475 181 L N -0.174 120.887 121.223 -0.269 0.000 2.079 181 L HA -0.181 4.122 4.340 -0.062 0.000 0.210 181 L C 2.186 178.914 176.870 -0.237 0.000 1.081 181 L CA 1.966 56.581 54.840 -0.375 0.000 0.752 181 L CB -1.359 40.506 42.059 -0.323 0.000 0.896 181 L HN 0.319 nan 8.230 nan 0.000 0.433 182 F N -0.667 119.168 119.950 -0.192 0.000 2.084 182 F HA -0.173 4.316 4.527 -0.063 0.000 0.296 182 F C 2.153 177.932 175.800 -0.035 0.000 1.111 182 F CA 1.712 59.709 58.000 -0.005 0.000 1.224 182 F CB -0.604 38.504 39.000 0.181 0.000 0.991 182 F HN 0.115 nan 8.300 nan 0.000 0.471 183 L N 0.928 122.033 121.223 -0.196 0.000 2.079 183 L HA -0.119 4.183 4.340 -0.062 0.000 0.210 183 L C 2.431 179.142 176.870 -0.265 0.000 1.081 183 L CA 2.063 56.746 54.840 -0.261 0.000 0.752 183 L CB -1.289 40.686 42.059 -0.140 0.000 0.896 183 L HN 0.261 nan 8.230 nan 0.000 0.433 184 A N -1.753 120.860 122.820 -0.344 0.000 1.968 184 A HA -0.155 4.127 4.320 -0.062 0.000 0.217 184 A C 2.310 179.709 177.584 -0.309 0.000 1.169 184 A CA 1.819 53.642 52.037 -0.357 0.000 0.638 184 A CB -1.016 17.646 19.000 -0.562 0.000 0.812 184 A HN 0.585 nan 8.150 nan 0.000 0.446 185 T N -3.677 110.710 114.554 -0.278 0.000 2.942 185 T HA -0.051 4.262 4.350 -0.062 0.000 0.265 185 T C 1.678 176.254 174.700 -0.206 0.000 1.062 185 T CA 1.198 63.176 62.100 -0.203 0.000 1.139 185 T CB -0.408 68.406 68.868 -0.090 0.000 0.883 185 T HN 0.289 nan 8.240 nan 0.000 0.468 186 F N 2.246 121.929 119.950 -0.444 0.000 2.128 186 F HA 0.171 4.660 4.527 -0.063 0.000 0.295 186 F C 1.779 177.399 175.800 -0.299 0.000 1.100 186 F CA 0.223 57.956 58.000 -0.446 0.000 1.260 186 F CB -0.498 38.073 39.000 -0.715 0.000 1.009 186 F HN 0.001 nan 8.300 nan 0.000 0.476 187 I N 1.014 121.294 120.570 -0.484 0.000 2.454 187 I HA -0.255 3.877 4.170 -0.062 0.000 0.254 187 I C 1.169 177.158 176.117 -0.213 0.000 1.156 187 I CA 1.280 62.347 61.300 -0.388 0.000 1.433 187 I CB -1.658 36.237 38.000 -0.174 0.000 1.082 187 I HN 0.248 nan 8.210 nan 0.000 0.432 188 N N -1.625 116.936 118.700 -0.232 0.000 2.184 188 N HA 0.063 4.766 4.740 -0.062 0.000 0.206 188 N C 0.771 176.139 175.510 -0.236 0.000 1.151 188 N CA 0.245 53.187 53.050 -0.180 0.000 0.878 188 N CB 0.233 38.621 38.487 -0.165 0.000 1.014 188 N HN 0.215 nan 8.380 nan 0.000 0.512 189 C N 0.836 119.981 119.300 -0.258 0.000 4.432 189 C HA -0.112 4.311 4.460 -0.062 0.000 0.294 189 C C 0.905 175.737 174.990 -0.263 0.000 1.398 189 C CA 0.064 58.943 59.018 -0.231 0.000 1.988 189 C CB -2.133 25.485 27.740 -0.203 0.000 1.251 189 C HN 0.545 nan 8.230 nan 0.000 0.791 190 G N 0.400 109.059 108.800 -0.234 0.000 2.491 190 G HA2 0.690 4.612 3.960 -0.062 0.000 0.327 190 G HA3 0.690 4.612 3.960 -0.062 0.000 0.327 190 G C -0.203 174.603 174.900 -0.157 0.000 1.189 190 G CA -0.705 44.261 45.100 -0.223 0.000 0.956 190 G HN 0.722 nan 8.290 nan 0.000 0.491 191 R N -0.760 119.676 120.500 -0.107 0.000 2.531 191 R HA 0.272 4.575 4.340 -0.062 0.000 0.260 191 R C 1.036 177.383 176.300 0.078 0.000 1.144 191 R CA -0.658 55.483 56.100 0.069 0.000 1.171 191 R CB 0.542 30.918 30.300 0.126 0.000 1.199 191 R HN 0.488 nan 8.270 nan 0.000 0.594 192 F N 1.336 121.320 119.950 0.057 0.000 2.102 192 F HA -0.221 4.268 4.527 -0.064 0.000 0.298 192 F C 2.133 177.928 175.800 -0.009 0.000 1.105 192 F CA 2.131 60.139 58.000 0.012 0.000 1.239 192 F CB -0.403 38.623 39.000 0.042 0.000 0.991 192 F HN 0.538 nan 8.300 nan 0.000 0.474 193 S N -0.283 115.316 115.700 -0.169 0.000 2.399 193 S HA -0.213 4.219 4.470 -0.062 0.000 0.231 193 S C 1.706 176.161 174.600 -0.241 0.000 1.022 193 S CA 1.302 59.343 58.200 -0.266 0.000 0.983 193 S CB -0.827 62.332 63.200 -0.068 0.000 0.803 193 S HN 0.463 nan 8.310 nan 0.000 0.480 194 D N 1.543 121.837 120.400 -0.177 0.000 2.178 194 D HA -0.028 4.575 4.640 -0.062 0.000 0.201 194 D C 1.843 178.033 176.300 -0.184 0.000 0.980 194 D CA 0.942 54.839 54.000 -0.171 0.000 0.842 194 D CB -0.115 40.585 40.800 -0.168 0.000 0.948 194 D HN 0.381 nan 8.370 nan 0.000 0.472 195 I N 0.674 121.109 120.570 -0.225 0.000 2.429 195 I HA -0.092 4.040 4.170 -0.062 0.000 0.247 195 I C 2.330 178.333 176.117 -0.191 0.000 1.099 195 I CA 0.461 61.647 61.300 -0.191 0.000 1.422 195 I CB -0.877 36.993 38.000 -0.216 0.000 1.112 195 I HN -0.044 nan 8.210 nan 0.000 0.430 196 K N 1.814 121.976 120.400 -0.397 0.000 2.020 196 K HA -0.201 4.082 4.320 -0.062 0.000 0.212 196 K C 1.379 177.895 176.600 -0.140 0.000 1.050 196 K CA 1.910 57.983 56.287 -0.356 0.000 0.929 196 K CB -0.270 31.793 32.500 -0.728 0.000 0.714 196 K HN 0.356 nan 8.250 nan 0.000 0.443 197 N N 0.500 119.110 118.700 -0.150 0.000 2.567 197 N HA -0.025 4.678 4.740 -0.062 0.000 0.195 197 N C -0.442 175.059 175.510 -0.014 0.000 1.242 197 N CA -0.523 52.489 53.050 -0.063 0.000 0.884 197 N CB 0.329 38.769 38.487 -0.078 0.000 1.007 197 N HN -0.053 nan 8.380 nan 0.000 0.450 198 V N 1.387 121.306 119.914 0.008 0.000 2.655 198 V HA -0.077 4.006 4.120 -0.062 0.000 0.300 198 V C 0.292 176.464 176.094 0.130 0.000 1.044 198 V CA 0.035 62.365 62.300 0.050 0.000 1.095 198 V CB 1.074 32.947 31.823 0.084 0.000 0.952 198 V HN 0.185 nan 8.190 nan 0.000 0.485 199 D N 6.952 127.425 120.400 0.121 0.000 2.316 199 D HA 0.249 4.852 4.640 -0.062 0.000 0.245 199 D C -1.643 174.825 176.300 0.280 0.000 1.171 199 D CA -2.164 51.943 54.000 0.178 0.000 0.856 199 D CB 1.898 42.770 40.800 0.121 0.000 1.090 199 D HN 0.190 nan 8.370 nan 0.000 0.476 200 P HA -0.129 nan 4.420 nan 0.000 0.216 200 P C 0.735 178.260 177.300 0.374 0.000 1.150 200 P CA 1.336 64.688 63.100 0.420 0.000 0.837 200 P CB 0.219 32.131 31.700 0.353 0.000 0.786 201 K N -0.323 120.240 120.400 0.271 0.000 2.515 201 K HA 0.002 4.285 4.320 -0.062 0.000 0.196 201 K C 1.614 178.341 176.600 0.213 0.000 1.038 201 K CA 1.174 57.588 56.287 0.211 0.000 0.967 201 K CB -0.320 32.283 32.500 0.173 0.000 0.780 201 K HN 0.244 nan 8.250 nan 0.000 0.483 202 S N -0.112 115.732 115.700 0.241 0.000 2.575 202 S HA 0.108 4.541 4.470 -0.062 0.000 0.215 202 S C 0.334 175.011 174.600 0.129 0.000 0.966 202 S CA -0.548 57.740 58.200 0.148 0.000 0.911 202 S CB -0.259 62.986 63.200 0.076 0.000 0.780 202 S HN -0.019 nan 8.310 nan 0.000 0.514 203 F N 3.233 123.203 119.950 0.034 0.000 2.607 203 F HA 0.341 4.831 4.527 -0.063 0.000 0.374 203 F C 1.010 176.810 175.800 -0.000 0.000 1.104 203 F CA 0.388 58.398 58.000 0.018 0.000 1.296 203 F CB 0.373 39.380 39.000 0.012 0.000 1.085 203 F HN 0.070 nan 8.300 nan 0.000 0.584 204 K N 3.338 123.775 120.400 0.061 0.000 2.512 204 K HA 0.562 4.845 4.320 -0.062 0.000 0.263 204 K C -1.498 175.077 176.600 -0.040 0.000 0.966 204 K CA -1.008 55.286 56.287 0.011 0.000 0.851 204 K CB 2.391 34.862 32.500 -0.048 0.000 1.395 204 K HN 0.362 nan 8.250 nan 0.000 0.440 205 L N 2.349 123.528 121.223 -0.072 0.000 2.272 205 L HA 0.474 4.777 4.340 -0.062 0.000 0.289 205 L C -0.801 175.954 176.870 -0.191 0.000 1.032 205 L CA -0.984 53.751 54.840 -0.175 0.000 0.810 205 L CB 1.374 43.306 42.059 -0.211 0.000 1.205 205 L HN 0.249 nan 8.230 nan 0.000 0.422 206 V N 3.227 123.001 119.914 -0.235 0.000 2.680 206 V HA 0.314 4.397 4.120 -0.062 0.000 0.309 206 V C -0.264 175.655 176.094 -0.292 0.000 1.052 206 V CA -0.777 61.390 62.300 -0.222 0.000 0.908 206 V CB 2.090 33.792 31.823 -0.201 0.000 1.001 206 V HN 0.804 nan 8.190 nan 0.000 0.431 207 Q N 3.108 122.755 119.800 -0.255 0.000 2.243 207 Q HA 0.489 4.792 4.340 -0.062 0.000 0.252 207 Q C -0.636 175.216 176.000 -0.247 0.000 0.909 207 Q CA -0.559 55.069 55.803 -0.291 0.000 0.922 207 Q CB 1.616 30.225 28.738 -0.214 0.000 1.215 207 Q HN 0.704 nan 8.270 nan 0.000 0.427 208 N N 1.982 120.522 118.700 -0.267 0.000 2.314 208 N HA 0.072 4.774 4.740 -0.062 0.000 0.294 208 N C 0.048 175.462 175.510 -0.160 0.000 1.029 208 N CA -0.556 52.370 53.050 -0.206 0.000 0.845 208 N CB 1.699 40.026 38.487 -0.267 0.000 1.321 208 N HN 0.872 nan 8.380 nan 0.000 0.481 209 K N 2.399 122.684 120.400 -0.191 0.000 2.574 209 K HA -0.086 4.197 4.320 -0.062 0.000 0.193 209 K C 0.048 176.420 176.600 -0.379 0.000 1.035 209 K CA 1.137 57.249 56.287 -0.291 0.000 0.982 209 K CB -0.116 32.148 32.500 -0.394 0.000 0.795 209 K HN 0.543 nan 8.250 nan 0.000 0.491 210 Y N 0.064 120.312 120.300 -0.087 0.000 2.558 210 Y HA 0.241 4.754 4.550 -0.062 0.000 0.273 210 Y C 1.557 177.492 175.900 0.059 0.000 1.100 210 Y CA -0.146 57.910 58.100 -0.074 0.000 1.276 210 Y CB 0.625 38.868 38.460 -0.362 0.000 1.196 210 Y HN -0.097 nan 8.280 nan 0.000 0.527 211 L N -1.806 119.489 121.223 0.119 0.000 2.817 211 L HA 0.461 4.763 4.340 -0.062 0.000 0.248 211 L C 1.632 178.471 176.870 -0.051 0.000 1.133 211 L CA 0.619 55.495 54.840 0.060 0.000 0.935 211 L CB 0.553 42.650 42.059 0.064 0.000 1.266 211 L HN 0.372 nan 8.230 nan 0.000 0.535 212 G N 1.212 109.928 108.800 -0.140 0.000 3.757 212 G HA2 -0.291 3.632 3.960 -0.062 0.000 0.215 212 G HA3 -0.291 3.632 3.960 -0.062 0.000 0.215 212 G C 0.245 174.663 174.900 -0.805 0.000 1.411 212 G CA 0.143 45.003 45.100 -0.401 0.000 0.896 212 G HN 0.264 nan 8.290 nan 0.000 0.581 213 V N -1.618 117.808 119.914 -0.815 0.000 3.078 213 V HA 0.928 5.011 4.120 -0.062 0.000 0.311 213 V C -0.587 175.239 176.094 -0.448 0.000 1.138 213 V CA -1.337 60.488 62.300 -0.792 0.000 1.007 213 V CB 2.227 33.293 31.823 -1.261 0.000 1.045 213 V HN 0.790 nan 8.190 nan 0.000 0.432 214 I N 2.228 122.570 120.570 -0.379 0.000 2.722 214 I HA 0.514 4.646 4.170 -0.062 0.000 0.295 214 I C -0.476 175.571 176.117 -0.117 0.000 1.161 214 I CA -0.861 60.317 61.300 -0.203 0.000 1.032 214 I CB 2.256 40.034 38.000 -0.370 0.000 1.244 214 I HN 0.677 nan 8.210 nan 0.000 0.421 215 I N 4.493 125.106 120.570 0.071 0.000 2.371 215 I HA 0.285 4.418 4.170 -0.062 0.000 0.290 215 I C 0.153 176.289 176.117 0.032 0.000 1.028 215 I CA -0.299 61.062 61.300 0.101 0.000 1.345 215 I CB 1.071 39.247 38.000 0.294 0.000 1.407 215 I HN 0.496 nan 8.210 nan 0.000 0.501 216 Q N 6.443 126.147 119.800 -0.160 0.000 2.353 216 Q HA 0.603 4.905 4.340 -0.062 0.000 0.268 216 Q C -1.343 174.373 176.000 -0.474 0.000 1.045 216 Q CA -0.693 54.849 55.803 -0.435 0.000 0.811 216 Q CB 2.469 30.917 28.738 -0.484 0.000 1.305 216 Q HN 0.919 nan 8.270 nan 0.000 0.447 217 C N 1.488 120.452 119.300 -0.560 0.000 3.080 217 C HA 0.878 5.301 4.460 -0.062 0.000 0.307 217 C C -1.152 173.704 174.990 -0.224 0.000 1.311 217 C CA -1.073 57.653 59.018 -0.487 0.000 1.533 217 C CB 0.513 27.735 27.740 -0.864 0.000 1.970 217 C HN 0.888 nan 8.230 nan 0.000 0.467 218 L N 1.368 122.527 121.223 -0.107 0.000 2.322 218 L HA 0.935 5.238 4.340 -0.062 0.000 0.269 218 L C -0.803 176.013 176.870 -0.089 0.000 1.012 218 L CA -0.429 54.367 54.840 -0.074 0.000 0.815 218 L CB 2.006 44.048 42.059 -0.029 0.000 1.295 218 L HN 0.765 nan 8.230 nan 0.000 0.438 219 V N 3.405 123.245 119.914 -0.124 0.000 2.623 219 V HA 0.406 4.489 4.120 -0.062 0.000 0.304 219 V C 0.181 176.210 176.094 -0.108 0.000 1.054 219 V CA -0.193 62.046 62.300 -0.102 0.000 0.882 219 V CB 1.548 33.299 31.823 -0.119 0.000 1.002 219 V HN 0.970 nan 8.190 nan 0.000 0.424 220 T N 1.645 116.152 114.554 -0.079 0.000 3.046 220 T HA 0.079 4.392 4.350 -0.062 0.000 0.242 220 T C 0.777 175.430 174.700 -0.079 0.000 1.018 220 T CA 0.226 62.279 62.100 -0.079 0.000 1.131 220 T CB 0.195 69.030 68.868 -0.056 0.000 0.904 220 T HN 0.649 nan 8.240 nan 0.000 0.459 221 E N 3.465 123.625 120.200 -0.067 0.000 1.814 221 E HA 0.165 4.478 4.350 -0.062 0.000 0.264 221 E C -0.508 176.045 176.600 -0.078 0.000 1.179 221 E CA -0.250 56.111 56.400 -0.065 0.000 0.972 221 E CB 0.016 29.686 29.700 -0.050 0.000 1.077 221 E HN 0.423 nan 8.360 nan 0.000 0.417 222 T N 0.054 114.556 114.554 -0.086 0.000 2.924 222 T HA 0.228 4.541 4.350 -0.062 0.000 0.291 222 T C 0.980 175.629 174.700 -0.084 0.000 1.045 222 T CA -0.965 61.078 62.100 -0.095 0.000 1.015 222 T CB 1.762 70.560 68.868 -0.116 0.000 1.103 222 T HN 0.337 nan 8.240 nan 0.000 0.496 223 K N 0.409 120.762 120.400 -0.079 0.000 2.127 223 K HA -0.194 4.089 4.320 -0.062 0.000 0.208 223 K C 1.735 178.300 176.600 -0.059 0.000 1.047 223 K CA 2.287 58.536 56.287 -0.063 0.000 0.927 223 K CB -0.622 31.848 32.500 -0.051 0.000 0.716 223 K HN 0.840 nan 8.250 nan 0.000 0.450 224 T N -3.235 111.278 114.554 -0.070 0.000 3.105 224 T HA 0.176 4.489 4.350 -0.062 0.000 0.253 224 T C 0.385 175.046 174.700 -0.064 0.000 1.047 224 T CA 0.258 62.325 62.100 -0.055 0.000 0.944 224 T CB 0.243 69.079 68.868 -0.053 0.000 1.016 224 T HN 0.178 nan 8.240 nan 0.000 0.544 225 S N -0.419 115.235 115.700 -0.077 0.000 3.586 225 S HA -0.112 4.320 4.470 -0.062 0.000 0.309 225 S C 0.104 174.635 174.600 -0.116 0.000 1.195 225 S CA 0.569 58.717 58.200 -0.087 0.000 0.895 225 S CB -2.154 61.003 63.200 -0.071 0.000 0.983 225 S HN 0.633 nan 8.310 nan 0.000 0.563 226 V N 2.156 121.998 119.914 -0.120 0.000 2.334 226 V HA 0.394 4.477 4.120 -0.062 0.000 0.281 226 V C 0.719 176.733 176.094 -0.133 0.000 1.016 226 V CA -0.610 61.605 62.300 -0.141 0.000 0.832 226 V CB 1.662 33.419 31.823 -0.110 0.000 0.999 226 V HN 0.422 nan 8.190 nan 0.000 0.439 227 S N 5.254 120.872 115.700 -0.136 0.000 2.566 227 S HA 0.460 4.893 4.470 -0.062 0.000 0.280 227 S C 0.230 174.731 174.600 -0.164 0.000 1.343 227 S CA -0.247 57.872 58.200 -0.134 0.000 1.036 227 S CB 0.383 63.517 63.200 -0.111 0.000 0.866 227 S HN 0.938 nan 8.310 nan 0.000 0.526 228 R N 0.632 120.993 120.500 -0.231 0.000 2.734 228 R HA 0.492 4.794 4.340 -0.062 0.000 0.271 228 R C -1.591 174.491 176.300 -0.364 0.000 1.021 228 R CA -0.961 54.972 56.100 -0.278 0.000 0.893 228 R CB 0.713 30.903 30.300 -0.184 0.000 1.244 228 R HN 0.553 nan 8.270 nan 0.000 0.464 229 H N 0.668 119.649 119.070 -0.148 0.000 2.496 229 H HA 0.509 5.028 4.556 -0.062 0.000 0.342 229 H C -0.231 174.860 175.328 -0.395 0.000 1.170 229 H CA -0.491 55.361 56.048 -0.327 0.000 1.274 229 H CB 1.419 30.914 29.762 -0.445 0.000 1.538 229 H HN 0.289 nan 8.280 nan 0.000 0.542 230 I N 2.521 122.816 120.570 -0.459 0.000 2.533 230 I HA 0.202 4.335 4.170 -0.062 0.000 0.290 230 I C -0.694 175.013 176.117 -0.684 0.000 1.056 230 I CA -0.628 60.415 61.300 -0.428 0.000 1.057 230 I CB 1.186 38.995 38.000 -0.319 0.000 1.240 230 I HN 0.469 nan 8.210 nan 0.000 0.423 231 Y N 5.188 125.266 120.300 -0.369 0.000 2.630 231 Y HA 0.711 5.223 4.550 -0.062 0.000 0.337 231 Y C -0.600 174.858 175.900 -0.737 0.000 1.051 231 Y CA -0.999 56.922 58.100 -0.297 0.000 1.121 231 Y CB 1.852 40.408 38.460 0.159 0.000 1.299 231 Y HN 0.267 nan 8.280 nan 0.000 0.498 232 F N 1.122 121.349 119.950 0.462 0.000 2.608 232 F HA 0.661 5.151 4.527 -0.063 0.000 0.309 232 F C -0.961 175.090 175.800 0.417 0.000 1.103 232 F CA -1.169 57.000 58.000 0.281 0.000 0.954 232 F CB 1.892 41.004 39.000 0.185 0.000 1.267 232 F HN 0.396 nan 8.300 nan 0.000 0.444 233 F N -1.369 118.755 119.950 0.291 0.000 2.877 233 F HA 0.640 5.130 4.527 -0.063 0.000 0.319 233 F C -0.622 175.285 175.800 0.178 0.000 1.174 233 F CA -1.434 56.677 58.000 0.185 0.000 0.903 233 F CB 0.929 40.029 39.000 0.166 0.000 1.357 233 F HN 0.306 nan 8.300 nan 0.000 0.472 234 S N 0.361 116.284 115.700 0.372 0.000 2.580 234 S HA 0.748 5.181 4.470 -0.062 0.000 0.274 234 S C -0.511 174.401 174.600 0.519 0.000 1.329 234 S CA 0.250 58.674 58.200 0.374 0.000 1.036 234 S CB 0.585 64.078 63.200 0.489 0.000 0.919 234 S HN 1.230 nan 8.310 nan 0.000 0.515 235 A N 4.457 127.485 122.820 0.346 0.000 2.408 235 A HA 0.554 4.836 4.320 -0.062 0.000 0.295 235 A C -0.437 177.028 177.584 -0.199 0.000 1.040 235 A CA -0.805 51.273 52.037 0.068 0.000 0.707 235 A CB 1.101 20.098 19.000 -0.005 0.000 1.235 235 A HN 0.781 nan 8.150 nan 0.000 0.418 236 R N 2.131 122.161 120.500 -0.783 0.000 2.296 236 R HA 0.552 4.855 4.340 -0.062 0.000 0.323 236 R C 0.294 176.373 176.300 -0.369 0.000 1.067 236 R CA 1.344 57.047 56.100 -0.662 0.000 0.946 236 R CB -0.079 29.582 30.300 -1.065 0.000 0.991 236 R HN 2.000 nan 8.270 nan 0.000 0.448 237 G N 3.723 112.412 108.800 -0.185 0.000 2.320 237 G HA2 -0.103 3.820 3.960 -0.062 0.000 0.274 237 G HA3 -0.103 3.820 3.960 -0.062 0.000 0.274 237 G C -0.096 174.783 174.900 -0.036 0.000 1.324 237 G CA -0.571 44.451 45.100 -0.130 0.000 0.957 237 G HN 0.515 nan 8.290 nan 0.000 0.481 238 R N -0.718 119.784 120.500 0.003 0.000 2.200 238 R HA 0.192 4.495 4.340 -0.062 0.000 0.208 238 R C 0.616 176.999 176.300 0.139 0.000 1.033 238 R CA 0.582 56.723 56.100 0.068 0.000 1.000 238 R CB 0.091 30.441 30.300 0.082 0.000 0.906 238 R HN 0.302 nan 8.270 nan 0.000 0.462 239 I N 2.262 122.924 120.570 0.154 0.000 2.310 239 I HA 0.099 4.231 4.170 -0.062 0.000 0.287 239 I C -0.654 175.616 176.117 0.255 0.000 1.073 239 I CA -0.673 60.808 61.300 0.302 0.000 1.216 239 I CB 0.633 38.857 38.000 0.374 0.000 1.415 239 I HN -0.100 nan 8.210 nan 0.000 0.480 240 D N 8.777 129.349 120.400 0.287 0.000 2.461 240 D HA 0.382 4.984 4.640 -0.062 0.000 0.240 240 D C -1.774 174.692 176.300 0.277 0.000 1.094 240 D CA -2.021 52.110 54.000 0.219 0.000 0.868 240 D CB 2.165 43.081 40.800 0.192 0.000 1.062 240 D HN 0.065 nan 8.370 nan 0.000 0.530 241 P HA -0.234 nan 4.420 nan 0.000 0.219 241 P C 1.573 179.016 177.300 0.238 0.000 1.158 241 P CA 1.246 64.492 63.100 0.243 0.000 0.895 241 P CB 0.193 31.867 31.700 -0.043 0.000 0.792 242 L N -1.596 119.688 121.223 0.102 0.000 2.079 242 L HA -0.177 4.125 4.340 -0.062 0.000 0.210 242 L C 2.383 179.285 176.870 0.053 0.000 1.081 242 L CA 1.354 56.203 54.840 0.015 0.000 0.752 242 L CB -1.113 40.786 42.059 -0.266 0.000 0.896 242 L HN -0.082 nan 8.230 nan 0.000 0.433 243 V N -1.046 118.914 119.914 0.076 0.000 2.295 243 V HA -0.319 3.764 4.120 -0.062 0.000 0.246 243 V C 2.195 178.220 176.094 -0.114 0.000 1.049 243 V CA 1.880 64.160 62.300 -0.033 0.000 1.024 243 V CB -0.672 31.063 31.823 -0.147 0.000 0.648 243 V HN 0.316 nan 8.190 nan 0.000 0.447 244 Y N -0.810 119.570 120.300 0.134 0.000 2.293 244 Y HA -0.190 4.323 4.550 -0.062 0.000 0.291 244 Y C 2.213 178.179 175.900 0.110 0.000 1.137 244 Y CA 1.473 59.674 58.100 0.169 0.000 1.202 244 Y CB -0.275 38.337 38.460 0.252 0.000 0.990 244 Y HN 0.207 nan 8.280 nan 0.000 0.537 245 L N 0.468 121.784 121.223 0.155 0.000 2.046 245 L HA -0.208 4.094 4.340 -0.062 0.000 0.208 245 L C 1.840 178.579 176.870 -0.218 0.000 1.077 245 L CA 2.126 56.875 54.840 -0.151 0.000 0.747 245 L CB -0.788 41.132 42.059 -0.232 0.000 0.896 245 L HN 0.179 nan 8.230 nan 0.000 0.432 246 D N -0.970 119.363 120.400 -0.111 0.000 2.104 246 D HA -0.223 4.379 4.640 -0.062 0.000 0.194 246 D C 1.965 178.233 176.300 -0.053 0.000 0.994 246 D CA 1.375 55.329 54.000 -0.076 0.000 0.830 246 D CB 0.058 40.882 40.800 0.041 0.000 0.959 246 D HN 0.348 nan 8.370 nan 0.000 0.452 247 E N -0.582 119.607 120.200 -0.018 0.000 2.150 247 E HA -0.140 4.173 4.350 -0.062 0.000 0.193 247 E C 1.910 178.507 176.600 -0.003 0.000 0.985 247 E CA 0.357 56.764 56.400 0.012 0.000 0.814 247 E CB -0.470 29.259 29.700 0.049 0.000 0.752 247 E HN 0.451 nan 8.360 nan 0.000 0.466 248 F N 1.476 121.273 119.950 -0.255 0.000 2.060 248 F HA -0.129 4.361 4.527 -0.062 0.000 0.295 248 F C 2.142 177.719 175.800 -0.372 0.000 1.120 248 F CA 1.193 58.953 58.000 -0.401 0.000 1.205 248 F CB -0.570 37.858 39.000 -0.954 0.000 0.986 248 F HN -0.102 nan 8.300 nan 0.000 0.470 249 L N 0.378 121.151 121.223 -0.750 0.000 2.129 249 L HA -0.231 4.071 4.340 -0.062 0.000 0.212 249 L C 2.560 179.243 176.870 -0.313 0.000 1.087 249 L CA 1.538 55.811 54.840 -0.946 0.000 0.757 249 L CB -0.605 40.776 42.059 -1.129 0.000 0.896 249 L HN 0.181 nan 8.230 nan 0.000 0.434 250 R N -0.612 119.807 120.500 -0.134 0.000 2.193 250 R HA -0.006 4.297 4.340 -0.062 0.000 0.213 250 R C 1.224 177.514 176.300 -0.016 0.000 1.055 250 R CA 0.590 56.712 56.100 0.036 0.000 0.995 250 R CB -0.122 30.224 30.300 0.077 0.000 0.893 250 R HN 0.419 nan 8.270 nan 0.000 0.459 251 N N -0.194 118.454 118.700 -0.088 0.000 2.205 251 N HA 0.127 4.830 4.740 -0.062 0.000 0.201 251 N C -0.356 175.093 175.510 -0.102 0.000 1.128 251 N CA 0.213 53.222 53.050 -0.067 0.000 0.867 251 N CB 1.126 39.596 38.487 -0.029 0.000 0.996 251 N HN -0.054 nan 8.380 nan 0.000 0.503 252 S N -0.033 115.561 115.700 -0.177 0.000 2.709 252 S HA 0.534 4.967 4.470 -0.062 0.000 0.302 252 S C -0.613 173.951 174.600 -0.060 0.000 1.127 252 S CA -0.613 57.496 58.200 -0.151 0.000 0.905 252 S CB 2.398 65.412 63.200 -0.310 0.000 1.151 252 S HN 0.045 nan 8.310 nan 0.000 0.510 253 E N 0.266 120.382 120.200 -0.141 0.000 2.410 253 E HA 0.502 4.815 4.350 -0.062 0.000 0.269 253 E C -2.830 173.425 176.600 -0.574 0.000 0.937 253 E CA -2.025 54.049 56.400 -0.543 0.000 0.793 253 E CB 0.917 30.376 29.700 -0.401 0.000 1.314 253 E HN 0.226 nan 8.360 nan 0.000 0.447 254 P HA 0.116 nan 4.420 nan 0.000 0.271 254 P C -1.132 176.114 177.300 -0.089 0.000 1.233 254 P CA -0.265 62.503 63.100 -0.553 0.000 0.789 254 P CB 0.515 31.662 31.700 -0.921 0.000 0.951 255 V N 2.156 122.162 119.914 0.154 0.000 2.638 255 V HA 0.230 4.312 4.120 -0.062 0.000 0.306 255 V C 0.081 176.313 176.094 0.229 0.000 1.052 255 V CA -0.787 61.617 62.300 0.174 0.000 0.885 255 V CB 1.626 33.541 31.823 0.153 0.000 0.999 255 V HN 0.379 nan 8.190 nan 0.000 0.424 256 L N 3.564 124.864 121.223 0.127 0.000 2.540 256 L HA 0.144 4.447 4.340 -0.062 0.000 0.276 256 L C 0.719 177.594 176.870 0.007 0.000 1.212 256 L CA -0.026 54.809 54.840 -0.009 0.000 0.893 256 L CB 0.153 42.179 42.059 -0.054 0.000 1.138 256 L HN 0.577 nan 8.230 nan 0.000 0.491 257 K N 4.617 124.999 120.400 -0.029 0.000 2.472 257 K HA -0.003 4.279 4.320 -0.062 0.000 0.280 257 K C -0.011 176.589 176.600 -0.001 0.000 1.028 257 K CA 0.287 56.575 56.287 0.003 0.000 1.045 257 K CB 0.283 32.775 32.500 -0.014 0.000 0.902 257 K HN 0.416 nan 8.250 nan 0.000 0.478 258 R N 3.480 123.993 120.500 0.022 0.000 2.441 258 R HA 0.243 4.546 4.340 -0.062 0.000 0.284 258 R C -0.819 175.497 176.300 0.027 0.000 1.070 258 R CA -0.554 55.562 56.100 0.027 0.000 1.047 258 R CB 0.980 31.306 30.300 0.044 0.000 1.016 258 R HN 0.516 nan 8.270 nan 0.000 0.477 259 V N 4.143 124.078 119.914 0.034 0.000 2.546 259 V HA 0.177 4.260 4.120 -0.062 0.000 0.284 259 V C -0.469 175.688 176.094 0.106 0.000 1.050 259 V CA -0.042 62.284 62.300 0.044 0.000 0.981 259 V CB 1.146 32.982 31.823 0.021 0.000 0.990 259 V HN 1.001 nan 8.190 nan 0.000 0.474 260 N N 4.346 123.106 118.700 0.101 0.000 2.387 260 N HA 0.405 5.108 4.740 -0.062 0.000 0.259 260 N C -1.113 174.478 175.510 0.135 0.000 1.369 260 N CA -0.447 52.672 53.050 0.116 0.000 0.867 260 N CB 0.664 39.139 38.487 -0.020 0.000 1.341 260 N HN 0.511 nan 8.380 nan 0.000 0.495 261 R N -0.742 119.876 120.500 0.197 0.000 2.673 261 R HA 0.351 4.654 4.340 -0.062 0.000 0.281 261 R C 0.571 176.939 176.300 0.113 0.000 0.991 261 R CA -0.751 55.440 56.100 0.152 0.000 0.896 261 R CB 0.603 30.928 30.300 0.042 0.000 1.201 261 R HN 0.092 nan 8.270 nan 0.000 0.457 262 T N -2.116 112.479 114.554 0.069 0.000 3.215 262 T HA 0.009 4.322 4.350 -0.062 0.000 0.254 262 T C 1.685 176.369 174.700 -0.027 0.000 1.149 262 T CA 0.567 62.618 62.100 -0.081 0.000 1.042 262 T CB -0.057 68.768 68.868 -0.072 0.000 0.966 262 T HN 0.693 nan 8.240 nan 0.000 0.534 263 G N 2.337 111.137 108.800 0.001 0.000 2.485 263 G HA2 -0.250 3.673 3.960 -0.062 0.000 0.221 263 G HA3 -0.250 3.673 3.960 -0.062 0.000 0.221 263 G C 0.737 175.634 174.900 -0.006 0.000 1.115 263 G CA 0.564 45.669 45.100 0.008 0.000 0.751 263 G HN 0.751 nan 8.290 nan 0.000 0.567 264 N N -0.509 118.174 118.700 -0.027 0.000 2.708 264 N HA -0.202 4.500 4.740 -0.062 0.000 0.251 264 N C 0.307 175.804 175.510 -0.021 0.000 1.017 264 N CA 0.130 53.158 53.050 -0.037 0.000 0.742 264 N CB -0.789 37.671 38.487 -0.046 0.000 0.943 264 N HN 0.360 nan 8.380 nan 0.000 0.539 265 S N -0.710 114.981 115.700 -0.014 0.000 2.603 265 S HA 0.243 4.676 4.470 -0.062 0.000 0.268 265 S C 1.207 175.799 174.600 -0.013 0.000 1.317 265 S CA -0.212 57.982 58.200 -0.009 0.000 1.012 265 S CB 1.637 64.835 63.200 -0.004 0.000 0.926 265 S HN 0.300 nan 8.310 nan 0.000 0.539 266 S N 1.947 117.641 115.700 -0.010 0.000 2.593 266 S HA 0.109 4.542 4.470 -0.062 0.000 0.217 266 S C 0.735 175.329 174.600 -0.011 0.000 0.966 266 S CA 0.182 58.375 58.200 -0.012 0.000 0.914 266 S CB -0.198 62.997 63.200 -0.008 0.000 0.776 266 S HN 0.600 nan 8.310 nan 0.000 0.523 267 S N 1.207 116.901 115.700 -0.009 0.000 2.790 267 S HA 0.386 4.819 4.470 -0.062 0.000 0.202 267 S C 0.593 175.186 174.600 -0.011 0.000 1.383 267 S CA -0.717 57.478 58.200 -0.008 0.000 1.026 267 S CB -0.627 62.569 63.200 -0.005 0.000 1.253 267 S HN 0.582 nan 8.310 nan 0.000 0.489 268 N N 2.579 121.270 118.700 -0.016 0.000 2.290 268 N HA -0.024 4.679 4.740 -0.062 0.000 0.179 268 N C 0.784 176.284 175.510 -0.016 0.000 1.016 268 N CA -0.031 53.008 53.050 -0.019 0.000 0.871 268 N CB 0.047 38.516 38.487 -0.031 0.000 0.987 268 N HN 0.346 nan 8.380 nan 0.000 0.431 269 K N 0.512 120.904 120.400 -0.013 0.000 6.395 269 K HA -0.339 3.943 4.320 -0.062 0.000 0.314 269 K C 0.302 176.900 176.600 -0.004 0.000 0.630 269 K CA 1.437 57.721 56.287 -0.005 0.000 1.058 269 K CB -1.486 31.014 32.500 0.000 0.000 0.792 269 K HN 0.400 nan 8.250 nan 0.000 0.909 270 Q N 2.753 122.556 119.800 0.005 0.000 2.478 270 Q HA -0.085 4.217 4.340 -0.062 0.000 0.323 270 Q C 1.193 177.182 176.000 -0.018 0.000 1.087 270 Q CA 1.143 56.957 55.803 0.018 0.000 1.056 270 Q CB 0.433 29.187 28.738 0.026 0.000 1.018 270 Q HN 0.428 nan 8.270 nan 0.000 0.387 271 E N 3.649 123.829 120.200 -0.034 0.000 2.075 271 E HA -0.051 4.262 4.350 -0.062 0.000 0.190 271 E C -0.492 175.922 176.600 -0.310 0.000 0.969 271 E CA 0.447 56.721 56.400 -0.210 0.000 0.815 271 E CB 0.232 29.756 29.700 -0.292 0.000 0.776 271 E HN 0.681 nan 8.360 nan 0.000 0.457 272 Y N 0.368 120.691 120.300 0.038 0.000 2.631 272 Y HA 0.305 4.818 4.550 -0.062 0.000 0.328 272 Y C 0.074 176.020 175.900 0.077 0.000 1.118 272 Y CA -0.945 57.184 58.100 0.049 0.000 1.206 272 Y CB 1.392 39.885 38.460 0.055 0.000 1.337 272 Y HN -0.003 nan 8.280 nan 0.000 0.515 273 Q N -0.244 119.729 119.800 0.289 0.000 2.528 273 Q HA 0.438 4.740 4.340 -0.062 0.000 0.289 273 Q C -0.653 175.510 176.000 0.273 0.000 1.091 273 Q CA -0.861 55.070 55.803 0.213 0.000 0.797 273 Q CB 2.132 30.948 28.738 0.129 0.000 1.466 273 Q HN 0.620 nan 8.270 nan 0.000 0.436 274 L N 0.092 121.468 121.223 0.255 0.000 2.102 274 L HA 0.284 4.587 4.340 -0.062 0.000 0.202 274 L C 0.051 177.146 176.870 0.375 0.000 1.076 274 L CA 1.493 56.545 54.840 0.354 0.000 0.761 274 L CB 0.171 42.417 42.059 0.312 0.000 0.921 274 L HN 0.677 nan 8.230 nan 0.000 0.444 275 L N -1.480 119.883 121.223 0.234 0.000 2.235 275 L HA 0.398 4.700 4.340 -0.062 0.000 0.260 275 L C -0.265 176.720 176.870 0.192 0.000 1.025 275 L CA -1.051 53.933 54.840 0.239 0.000 0.836 275 L CB 1.231 43.395 42.059 0.176 0.000 1.395 275 L HN -0.280 nan 8.230 nan 0.000 0.443 276 K N 0.545 121.081 120.400 0.226 0.000 2.183 276 K HA 0.178 4.460 4.320 -0.062 0.000 0.274 276 K C -0.023 176.751 176.600 0.289 0.000 1.009 276 K CA -0.573 55.838 56.287 0.207 0.000 0.888 276 K CB 1.529 34.133 32.500 0.174 0.000 1.078 276 K HN 0.474 nan 8.250 nan 0.000 0.459 277 D N 1.726 122.272 120.400 0.243 0.000 2.172 277 D HA -0.204 4.398 4.640 -0.062 0.000 0.196 277 D C 0.769 177.228 176.300 0.264 0.000 0.999 277 D CA 1.537 55.723 54.000 0.309 0.000 0.856 277 D CB 0.228 41.136 40.800 0.180 0.000 0.934 277 D HN 0.455 nan 8.370 nan 0.000 0.453 278 N N 0.521 119.326 118.700 0.175 0.000 2.494 278 N HA -0.061 4.642 4.740 -0.062 0.000 0.182 278 N C 1.736 177.306 175.510 0.100 0.000 1.076 278 N CA -0.039 53.075 53.050 0.108 0.000 0.908 278 N CB -0.168 38.374 38.487 0.091 0.000 0.967 278 N HN 0.179 nan 8.380 nan 0.000 0.449 279 L N 0.494 121.822 121.223 0.175 0.000 2.043 279 L HA -0.109 4.194 4.340 -0.062 0.000 0.212 279 L C 2.028 178.933 176.870 0.057 0.000 1.075 279 L CA 1.317 56.272 54.840 0.190 0.000 0.752 279 L CB -0.850 41.395 42.059 0.311 0.000 0.891 279 L HN -0.026 nan 8.230 nan 0.000 0.432 280 V N -0.253 119.467 119.914 -0.323 0.000 2.439 280 V HA -0.372 3.710 4.120 -0.062 0.000 0.253 280 V C 2.913 178.924 176.094 -0.138 0.000 1.074 280 V CA 2.296 64.279 62.300 -0.528 0.000 1.076 280 V CB -0.434 30.688 31.823 -1.168 0.000 0.664 280 V HN 0.655 nan 8.190 nan 0.000 0.461 281 R N 0.655 121.113 120.500 -0.070 0.000 2.073 281 R HA -0.095 4.207 4.340 -0.062 0.000 0.229 281 R C 2.579 178.900 176.300 0.034 0.000 1.120 281 R CA 2.033 58.125 56.100 -0.013 0.000 0.967 281 R CB -0.597 29.706 30.300 0.005 0.000 0.862 281 R HN 0.720 nan 8.270 nan 0.000 0.436 282 S N -0.903 114.859 115.700 0.103 0.000 2.387 282 S HA -0.164 4.269 4.470 -0.062 0.000 0.226 282 S C 2.019 176.674 174.600 0.091 0.000 1.026 282 S CA 0.854 59.148 58.200 0.157 0.000 0.972 282 S CB -0.794 62.571 63.200 0.274 0.000 0.814 282 S HN 0.468 nan 8.310 nan 0.000 0.477 283 Y N 3.416 123.703 120.300 -0.021 0.000 2.145 283 Y HA -0.097 4.415 4.550 -0.064 0.000 0.286 283 Y C 2.083 177.845 175.900 -0.229 0.000 1.145 283 Y CA 1.840 59.772 58.100 -0.281 0.000 1.148 283 Y CB -0.865 37.552 38.460 -0.071 0.000 0.981 283 Y HN 0.190 nan 8.280 nan 0.000 0.507 284 N N 0.439 119.050 118.700 -0.149 0.000 2.149 284 N HA -0.161 4.542 4.740 -0.062 0.000 0.188 284 N C 1.710 177.096 175.510 -0.207 0.000 1.019 284 N CA 1.601 54.532 53.050 -0.198 0.000 0.857 284 N CB -0.250 38.199 38.487 -0.062 0.000 0.997 284 N HN 0.435 nan 8.380 nan 0.000 0.426 285 K N 0.444 120.757 120.400 -0.144 0.000 2.025 285 K HA 0.030 4.313 4.320 -0.062 0.000 0.207 285 K C 2.070 178.573 176.600 -0.162 0.000 1.049 285 K CA 1.137 57.358 56.287 -0.110 0.000 0.933 285 K CB -0.194 32.280 32.500 -0.042 0.000 0.714 285 K HN 0.119 nan 8.250 nan 0.000 0.438 286 A N 1.797 124.482 122.820 -0.224 0.000 1.873 286 A HA -0.211 4.071 4.320 -0.062 0.000 0.218 286 A C 2.096 179.514 177.584 -0.276 0.000 1.193 286 A CA 1.385 53.295 52.037 -0.212 0.000 0.629 286 A CB -0.723 18.062 19.000 -0.358 0.000 0.826 286 A HN 0.193 nan 8.150 nan 0.000 0.447 287 L N 0.051 121.022 121.223 -0.419 0.000 1.990 287 L HA -0.189 4.113 4.340 -0.062 0.000 0.213 287 L C 2.342 178.936 176.870 -0.459 0.000 1.072 287 L CA 2.648 57.142 54.840 -0.578 0.000 0.755 287 L CB -0.999 40.642 42.059 -0.698 0.000 0.889 287 L HN 0.560 nan 8.230 nan 0.000 0.432 288 K N -1.056 119.178 120.400 -0.277 0.000 2.103 288 K HA -0.183 4.099 4.320 -0.062 0.000 0.207 288 K C 1.781 178.306 176.600 -0.125 0.000 1.048 288 K CA 1.243 57.447 56.287 -0.139 0.000 0.930 288 K CB 0.093 32.547 32.500 -0.076 0.000 0.716 288 K HN 0.112 nan 8.250 nan 0.000 0.444 289 K N 0.026 120.338 120.400 -0.147 0.000 2.426 289 K HA 0.067 4.349 4.320 -0.062 0.000 0.193 289 K C 0.724 177.233 176.600 -0.151 0.000 1.028 289 K CA 0.484 56.703 56.287 -0.115 0.000 1.047 289 K CB 0.438 32.889 32.500 -0.081 0.000 0.821 289 K HN 0.285 nan 8.250 nan 0.000 0.513 290 N N -0.393 118.158 118.700 -0.247 0.000 2.218 290 N HA 0.050 4.752 4.740 -0.062 0.000 0.224 290 N C 0.043 175.327 175.510 -0.376 0.000 1.248 290 N CA -0.012 52.863 53.050 -0.291 0.000 0.875 290 N CB 0.619 38.913 38.487 -0.321 0.000 1.165 290 N HN -0.075 nan 8.380 nan 0.000 0.485 291 A N 3.262 125.786 122.820 -0.494 0.000 2.546 291 A HA 0.175 4.458 4.320 -0.062 0.000 0.243 291 A C -1.683 175.786 177.584 -0.192 0.000 1.063 291 A CA -0.421 51.324 52.037 -0.488 0.000 0.757 291 A CB -0.108 18.305 19.000 -0.978 0.000 0.991 291 A HN 0.009 nan 8.150 nan 0.000 0.503 292 P HA 0.209 nan 4.420 nan 0.000 0.226 292 P C -1.283 175.580 177.300 -0.728 0.000 1.758 292 P CA 0.553 63.407 63.100 -0.409 0.000 0.896 292 P CB -0.603 30.810 31.700 -0.479 0.000 1.784 293 Y N -1.115 119.261 120.300 0.126 0.000 2.513 293 Y HA 0.113 4.626 4.550 -0.063 0.000 0.340 293 Y C 1.765 177.703 175.900 0.063 0.000 1.055 293 Y CA -0.705 57.446 58.100 0.085 0.000 1.020 293 Y CB 1.622 40.115 38.460 0.055 0.000 1.301 293 Y HN -0.167 nan 8.280 nan 0.000 0.453 294 S N 0.790 116.563 115.700 0.123 0.000 2.402 294 S HA -0.178 4.254 4.470 -0.062 0.000 0.229 294 S C 1.825 176.419 174.600 -0.009 0.000 1.021 294 S CA 1.296 59.525 58.200 0.049 0.000 0.974 294 S CB -0.218 62.994 63.200 0.020 0.000 0.800 294 S HN 0.725 nan 8.310 nan 0.000 0.484 295 I N 1.940 122.431 120.570 -0.132 0.000 2.248 295 I HA -0.125 4.008 4.170 -0.062 0.000 0.248 295 I C 1.626 177.609 176.117 -0.224 0.000 1.107 295 I CA 0.964 62.091 61.300 -0.287 0.000 1.373 295 I CB -0.795 36.886 38.000 -0.532 0.000 1.055 295 I HN 0.308 nan 8.210 nan 0.000 0.418 296 F N 0.269 120.211 119.950 -0.014 0.000 2.722 296 F HA 0.020 4.509 4.527 -0.064 0.000 0.298 296 F C 2.063 177.844 175.800 -0.032 0.000 1.175 296 F CA 0.450 58.431 58.000 -0.032 0.000 1.462 296 F CB -0.420 38.552 39.000 -0.048 0.000 1.111 296 F HN 0.184 nan 8.300 nan 0.000 0.592 297 A N -0.148 122.748 122.820 0.126 0.000 2.503 297 A HA 0.344 4.627 4.320 -0.062 0.000 0.263 297 A C 0.490 178.113 177.584 0.065 0.000 1.258 297 A CA -0.267 51.819 52.037 0.081 0.000 0.936 297 A CB -0.322 18.716 19.000 0.062 0.000 1.070 297 A HN 0.224 nan 8.150 nan 0.000 0.522 298 I N 1.226 121.833 120.570 0.060 0.000 2.312 298 I HA 0.124 4.257 4.170 -0.062 0.000 0.291 298 I C 0.457 176.607 176.117 0.055 0.000 1.031 298 I CA -0.515 60.829 61.300 0.073 0.000 1.293 298 I CB 1.269 39.315 38.000 0.077 0.000 1.403 298 I HN 0.179 nan 8.210 nan 0.000 0.484 299 K N 7.377 127.806 120.400 0.049 0.000 2.491 299 K HA -0.083 4.200 4.320 -0.062 0.000 0.279 299 K C 0.371 176.994 176.600 0.037 0.000 1.026 299 K CA 0.513 56.822 56.287 0.036 0.000 1.070 299 K CB 0.171 32.686 32.500 0.026 0.000 0.887 299 K HN 0.714 nan 8.250 nan 0.000 0.481 300 N N 1.009 119.730 118.700 0.034 0.000 2.925 300 N HA -0.130 4.573 4.740 -0.062 0.000 0.244 300 N C -0.062 175.471 175.510 0.038 0.000 1.000 300 N CA 1.176 54.247 53.050 0.034 0.000 0.895 300 N CB -1.473 37.034 38.487 0.033 0.000 1.119 300 N HN 0.757 nan 8.380 nan 0.000 0.569 301 G N 0.932 109.754 108.800 0.036 0.000 2.504 301 G HA2 0.517 4.440 3.960 -0.062 0.000 0.288 301 G HA3 0.517 4.440 3.960 -0.062 0.000 0.288 301 G C -2.190 172.736 174.900 0.044 0.000 1.182 301 G CA -0.713 44.398 45.100 0.018 0.000 0.894 301 G HN -0.039 nan 8.290 nan 0.000 0.521 302 P HA 0.078 nan 4.420 nan 0.000 0.262 302 P C -0.314 177.098 177.300 0.187 0.000 1.182 302 P CA 0.215 63.388 63.100 0.121 0.000 0.761 302 P CB 1.582 33.286 31.700 0.008 0.000 0.795 303 K N 1.881 122.432 120.400 0.252 0.000 2.847 303 K HA 0.059 4.341 4.320 -0.062 0.000 0.251 303 K C 2.026 178.835 176.600 0.348 0.000 1.299 303 K CA 0.764 57.214 56.287 0.271 0.000 0.926 303 K CB -0.994 31.582 32.500 0.128 0.000 1.824 303 K HN 0.499 nan 8.250 nan 0.000 0.388 304 S N 0.928 116.837 115.700 0.349 0.000 2.481 304 S HA -0.087 4.345 4.470 -0.062 0.000 0.231 304 S C 1.560 176.450 174.600 0.483 0.000 0.996 304 S CA 1.007 59.523 58.200 0.526 0.000 0.942 304 S CB -0.324 63.149 63.200 0.455 0.000 0.768 304 S HN 0.265 nan 8.310 nan 0.000 0.520 305 H N 0.447 119.686 119.070 0.283 0.000 2.556 305 H HA 0.345 4.866 4.556 -0.059 0.000 0.268 305 H C 1.399 176.945 175.328 0.363 0.000 0.996 305 H CA -0.066 56.143 56.048 0.267 0.000 1.157 305 H CB -0.350 29.561 29.762 0.248 0.000 1.355 305 H HN 0.423 nan 8.280 nan 0.000 0.597 306 I N -0.389 120.452 120.570 0.452 0.000 2.361 306 I HA -0.112 4.021 4.170 -0.062 0.000 0.251 306 I C 2.425 178.741 176.117 0.332 0.000 1.133 306 I CA 1.357 62.901 61.300 0.407 0.000 1.413 306 I CB -0.525 37.768 38.000 0.488 0.000 1.073 306 I HN 0.301 nan 8.210 nan 0.000 0.424 307 G N -0.316 108.648 108.800 0.272 0.000 2.470 307 G HA2 -0.215 3.708 3.960 -0.062 0.000 0.220 307 G HA3 -0.215 3.708 3.960 -0.062 0.000 0.220 307 G C 1.902 176.862 174.900 0.099 0.000 1.121 307 G CA 0.385 45.565 45.100 0.132 0.000 0.766 307 G HN 0.317 nan 8.290 nan 0.000 0.553 308 R N -0.903 119.604 120.500 0.012 0.000 2.075 308 R HA 0.011 4.313 4.340 -0.062 0.000 0.226 308 R C 2.286 178.561 176.300 -0.042 0.000 1.114 308 R CA 1.042 57.072 56.100 -0.117 0.000 0.972 308 R CB -0.247 29.824 30.300 -0.381 0.000 0.869 308 R HN 0.471 nan 8.270 nan 0.000 0.437 309 H N 0.287 119.376 119.070 0.032 0.000 2.357 309 H HA -0.071 4.447 4.556 -0.063 0.000 0.301 309 H C 2.024 177.389 175.328 0.062 0.000 1.082 309 H CA 1.478 57.553 56.048 0.046 0.000 1.342 309 H CB -0.036 29.740 29.762 0.024 0.000 1.389 309 H HN 0.067 nan 8.280 nan 0.000 0.511 310 L N -0.664 120.683 121.223 0.206 0.000 1.976 310 L HA -0.214 4.089 4.340 -0.062 0.000 0.209 310 L C 2.459 179.495 176.870 0.275 0.000 1.071 310 L CA 1.373 56.313 54.840 0.167 0.000 0.746 310 L CB -0.334 41.753 42.059 0.047 0.000 0.890 310 L HN 0.326 nan 8.230 nan 0.000 0.432 311 M N -0.252 119.531 119.600 0.304 0.000 2.086 311 M HA -0.161 4.282 4.480 -0.062 0.000 0.261 311 M C 2.222 178.619 176.300 0.161 0.000 1.067 311 M CA 2.071 57.457 55.300 0.144 0.000 1.116 311 M CB -0.737 31.762 32.600 -0.168 0.000 1.348 311 M HN 0.098 nan 8.290 nan 0.000 0.407 312 T N 0.047 114.671 114.554 0.118 0.000 2.635 312 T HA -0.168 4.145 4.350 -0.062 0.000 0.267 312 T C 1.945 176.695 174.700 0.083 0.000 1.040 312 T CA 2.109 64.266 62.100 0.095 0.000 1.156 312 T CB -0.630 68.282 68.868 0.074 0.000 0.863 312 T HN 0.467 nan 8.240 nan 0.000 0.430 313 S N 0.749 116.512 115.700 0.105 0.000 2.359 313 S HA -0.082 4.350 4.470 -0.062 0.000 0.224 313 S C 1.635 176.304 174.600 0.115 0.000 1.035 313 S CA 1.103 59.356 58.200 0.087 0.000 1.018 313 S CB -0.587 62.667 63.200 0.090 0.000 0.876 313 S HN 0.483 nan 8.310 nan 0.000 0.448 314 F N 2.389 122.354 119.950 0.026 0.000 2.063 314 F HA -0.189 4.301 4.527 -0.063 0.000 0.298 314 F C 1.813 177.618 175.800 0.008 0.000 1.109 314 F CA 1.481 59.497 58.000 0.027 0.000 1.212 314 F CB -0.558 38.470 39.000 0.048 0.000 0.973 314 F HN 0.118 nan 8.300 nan 0.000 0.480 315 L N -0.726 120.493 121.223 -0.005 0.000 2.083 315 L HA -0.216 4.087 4.340 -0.062 0.000 0.209 315 L C 2.778 179.561 176.870 -0.145 0.000 1.083 315 L CA 1.451 56.210 54.840 -0.135 0.000 0.752 315 L CB -1.072 40.975 42.059 -0.020 0.000 0.899 315 L HN 0.299 nan 8.230 nan 0.000 0.433 316 S N 0.004 115.653 115.700 -0.084 0.000 2.359 316 S HA -0.278 4.154 4.470 -0.062 0.000 0.224 316 S C 2.109 176.654 174.600 -0.091 0.000 1.035 316 S CA 1.575 59.728 58.200 -0.078 0.000 1.018 316 S CB -0.219 62.950 63.200 -0.053 0.000 0.876 316 S HN 0.363 nan 8.310 nan 0.000 0.448 317 M N 0.690 120.229 119.600 -0.102 0.000 2.080 317 M HA -0.063 4.380 4.480 -0.062 0.000 0.260 317 M C 1.329 177.548 176.300 -0.135 0.000 1.068 317 M CA 1.633 56.873 55.300 -0.100 0.000 1.109 317 M CB -0.467 32.082 32.600 -0.085 0.000 1.342 317 M HN 0.165 nan 8.290 nan 0.000 0.405 318 K N 0.745 120.993 120.400 -0.254 0.000 2.616 318 K HA 0.031 4.314 4.320 -0.062 0.000 0.192 318 K C 0.792 177.325 176.600 -0.112 0.000 1.031 318 K CA 0.799 56.946 56.287 -0.232 0.000 1.004 318 K CB -1.113 31.108 32.500 -0.465 0.000 0.810 318 K HN 0.713 nan 8.250 nan 0.000 0.497 319 G N 1.649 110.397 108.800 -0.087 0.000 2.356 319 G HA2 -0.249 3.673 3.960 -0.062 0.000 0.296 319 G HA3 -0.249 3.673 3.960 -0.062 0.000 0.296 319 G C 0.228 175.089 174.900 -0.065 0.000 1.022 319 G CA 0.208 45.284 45.100 -0.040 0.000 0.961 319 G HN 0.389 nan 8.290 nan 0.000 0.510 320 L N 0.542 121.686 121.223 -0.132 0.000 3.255 320 L HA 0.210 4.513 4.340 -0.062 0.000 0.293 320 L C 2.025 178.830 176.870 -0.109 0.000 1.302 320 L CA 0.355 55.102 54.840 -0.156 0.000 0.977 320 L CB 0.343 42.240 42.059 -0.269 0.000 1.390 320 L HN 0.348 nan 8.230 nan 0.000 0.588 321 T N -3.900 110.604 114.554 -0.084 0.000 3.155 321 T HA -0.149 4.164 4.350 -0.062 0.000 0.264 321 T C 1.294 175.952 174.700 -0.069 0.000 1.160 321 T CA 0.984 63.037 62.100 -0.078 0.000 1.075 321 T CB -0.194 68.627 68.868 -0.077 0.000 0.921 321 T HN 0.645 nan 8.240 nan 0.000 0.533 322 E N 0.612 120.777 120.200 -0.059 0.000 2.478 322 E HA 0.092 4.405 4.350 -0.062 0.000 0.194 322 E C 1.762 178.327 176.600 -0.058 0.000 1.045 322 E CA 0.104 56.478 56.400 -0.044 0.000 0.868 322 E CB -0.275 29.414 29.700 -0.018 0.000 0.885 322 E HN 0.500 nan 8.360 nan 0.000 0.505 323 L N 0.916 122.087 121.223 -0.086 0.000 2.554 323 L HA 0.078 4.381 4.340 -0.062 0.000 0.225 323 L C 1.970 178.768 176.870 -0.121 0.000 1.104 323 L CA 0.387 55.146 54.840 -0.135 0.000 0.866 323 L CB 0.006 41.953 42.059 -0.187 0.000 1.047 323 L HN 0.112 nan 8.230 nan 0.000 0.468 324 T N 0.334 114.849 114.554 -0.065 0.000 2.570 324 T HA -0.201 4.111 4.350 -0.062 0.000 0.266 324 T C 1.611 176.391 174.700 0.134 0.000 1.071 324 T CA 1.932 64.036 62.100 0.005 0.000 1.172 324 T CB -0.275 68.566 68.868 -0.046 0.000 0.864 324 T HN 0.303 nan 8.240 nan 0.000 0.421 325 N N 0.954 119.721 118.700 0.113 0.000 2.205 325 N HA -0.076 4.627 4.740 -0.062 0.000 0.186 325 N C 1.862 177.447 175.510 0.125 0.000 1.015 325 N CA 0.783 53.975 53.050 0.237 0.000 0.862 325 N CB -0.663 37.898 38.487 0.124 0.000 0.986 325 N HN 0.306 nan 8.380 nan 0.000 0.429 326 V N -0.114 119.800 119.914 -0.000 0.000 2.649 326 V HA -0.022 4.061 4.120 -0.062 0.000 0.248 326 V C 2.285 178.282 176.094 -0.162 0.000 1.054 326 V CA 0.685 62.941 62.300 -0.074 0.000 1.073 326 V CB -0.274 31.489 31.823 -0.100 0.000 0.699 326 V HN 0.030 nan 8.190 nan 0.000 0.463 327 V N 1.273 121.055 119.914 -0.221 0.000 2.346 327 V HA -0.001 4.082 4.120 -0.062 0.000 0.244 327 V C 2.512 178.444 176.094 -0.270 0.000 1.037 327 V CA 2.076 64.156 62.300 -0.367 0.000 1.029 327 V CB -0.978 30.535 31.823 -0.516 0.000 0.663 327 V HN 0.579 nan 8.190 nan 0.000 0.454 328 G N -0.595 108.097 108.800 -0.179 0.000 2.712 328 G HA2 -0.095 3.828 3.960 -0.062 0.000 0.212 328 G HA3 -0.095 3.828 3.960 -0.062 0.000 0.212 328 G C 0.644 175.168 174.900 -0.626 0.000 1.142 328 G CA 0.567 45.397 45.100 -0.450 0.000 0.789 328 G HN 0.566 nan 8.290 nan 0.000 0.535 329 N N -0.676 117.830 118.700 -0.323 0.000 2.753 329 N HA -0.128 4.575 4.740 -0.062 0.000 0.252 329 N C -0.589 174.748 175.510 -0.287 0.000 1.071 329 N CA 0.344 53.235 53.050 -0.264 0.000 0.690 329 N CB -1.584 36.734 38.487 -0.281 0.000 0.906 329 N HN 0.334 nan 8.380 nan 0.000 0.552 330 W N 0.333 121.588 121.300 -0.075 0.000 2.509 330 W HA 0.470 5.091 4.660 -0.065 0.000 0.351 330 W C 0.686 177.177 176.519 -0.048 0.000 1.107 330 W CA -0.671 56.639 57.345 -0.059 0.000 1.264 330 W CB 1.299 30.722 29.460 -0.063 0.000 1.312 330 W HN 0.014 nan 8.180 nan 0.000 0.608 331 S N 1.690 117.515 115.700 0.208 0.000 2.549 331 S HA 0.026 4.459 4.470 -0.062 0.000 0.279 331 S C -0.406 174.248 174.600 0.089 0.000 1.321 331 S CA -0.007 58.256 58.200 0.106 0.000 1.054 331 S CB 0.436 63.682 63.200 0.077 0.000 0.899 331 S HN 0.201 nan 8.310 nan 0.000 0.497 332 D N 2.544 122.978 120.400 0.056 0.000 2.505 332 D HA 0.222 4.825 4.640 -0.062 0.000 0.250 332 D C -0.184 176.130 176.300 0.024 0.000 1.164 332 D CA -0.579 53.441 54.000 0.034 0.000 0.870 332 D CB 0.673 41.491 40.800 0.029 0.000 1.160 332 D HN 0.186 nan 8.370 nan 0.000 0.549 342 T N 0.341 114.954 114.554 0.099 0.000 2.803 342 T HA -0.077 4.236 4.350 -0.062 0.000 0.269 342 T C 0.641 175.380 174.700 0.065 0.000 1.052 342 T CA 1.019 63.171 62.100 0.087 0.000 1.136 342 T CB -0.407 68.501 68.868 0.065 0.000 0.864 342 T HN 0.505 nan 8.240 nan 0.000 0.467 343 Y N 3.023 123.346 120.300 0.039 0.000 2.650 343 Y HA 0.156 4.669 4.550 -0.061 0.000 0.331 343 Y C 0.874 176.799 175.900 0.040 0.000 1.165 343 Y CA 0.968 59.089 58.100 0.035 0.000 1.473 343 Y CB -0.146 38.328 38.460 0.023 0.000 1.224 343 Y HN 0.434 nan 8.280 nan 0.000 0.533 344 T N 1.639 116.105 114.554 -0.147 0.000 3.318 344 T HA -0.293 4.020 4.350 -0.062 0.000 0.428 344 T C -0.519 174.198 174.700 0.028 0.000 0.768 344 T CA 0.469 62.553 62.100 -0.026 0.000 2.218 344 T CB -2.070 66.833 68.868 0.059 0.000 1.689 344 T HN 0.926 nan 8.240 nan 0.000 0.671 345 H N 3.114 122.143 119.070 -0.067 0.000 2.732 345 H HA 0.434 4.953 4.556 -0.061 0.000 0.351 345 H C 0.180 175.489 175.328 -0.032 0.000 1.090 345 H CA 0.268 56.290 56.048 -0.042 0.000 1.431 345 H CB 1.158 30.887 29.762 -0.055 0.000 1.447 345 H HN 0.908 nan 8.280 nan 0.000 0.582 346 Q N 6.703 125.983 119.800 -0.867 0.000 2.353 346 Q HA 0.307 4.610 4.340 -0.062 0.000 0.268 346 Q C -0.540 174.948 176.000 -0.854 0.000 1.045 346 Q CA -1.056 54.362 55.803 -0.641 0.000 0.811 346 Q CB 1.618 30.204 28.738 -0.254 0.000 1.305 346 Q HN 0.722 nan 8.270 nan 0.000 0.447 347 I N 0.376 120.700 120.570 -0.410 0.000 2.638 347 I HA 0.284 4.416 4.170 -0.062 0.000 0.286 347 I C -0.057 176.024 176.117 -0.060 0.000 1.088 347 I CA -0.649 60.572 61.300 -0.132 0.000 1.397 347 I CB 0.713 38.680 38.000 -0.054 0.000 1.414 347 I HN 0.416 nan 8.210 nan 0.000 0.566 348 T N 4.995 119.540 114.554 -0.015 0.000 2.853 348 T HA 0.357 4.670 4.350 -0.062 0.000 0.298 348 T C 0.435 175.161 174.700 0.043 0.000 0.978 348 T CA -0.297 61.806 62.100 0.004 0.000 1.152 348 T CB 0.678 69.548 68.868 0.004 0.000 0.914 348 T HN 0.779 nan 8.240 nan 0.000 0.539 349 A N 3.867 126.724 122.820 0.060 0.000 2.302 349 A HA 0.602 4.885 4.320 -0.062 0.000 0.285 349 A C 0.288 177.903 177.584 0.052 0.000 1.105 349 A CA -0.742 51.361 52.037 0.110 0.000 0.816 349 A CB 0.157 19.212 19.000 0.092 0.000 1.067 349 A HN 0.883 nan 8.150 nan 0.000 0.489 350 I N 2.274 122.882 120.570 0.062 0.000 2.416 350 I HA 0.181 4.313 4.170 -0.062 0.000 0.288 350 I C -1.940 174.174 176.117 -0.006 0.000 1.051 350 I CA -1.593 59.657 61.300 -0.084 0.000 1.375 350 I CB 1.141 39.000 38.000 -0.236 0.000 1.407 350 I HN 0.439 nan 8.210 nan 0.000 0.516 351 P HA 0.026 nan 4.420 nan 0.000 0.265 351 P C -0.114 177.233 177.300 0.079 0.000 1.193 351 P CA -0.074 63.027 63.100 0.002 0.000 0.765 351 P CB 0.497 32.146 31.700 -0.085 0.000 0.823 352 D N 0.959 121.503 120.400 0.239 0.000 2.172 352 D HA -0.229 4.374 4.640 -0.062 0.000 0.196 352 D C 1.575 178.044 176.300 0.282 0.000 0.999 352 D CA 1.780 55.979 54.000 0.332 0.000 0.856 352 D CB -0.797 40.206 40.800 0.338 0.000 0.934 352 D HN 0.693 nan 8.370 nan 0.000 0.453 353 H N -1.626 117.476 119.070 0.053 0.000 2.387 353 H HA -0.165 4.354 4.556 -0.062 0.000 0.299 353 H C 2.103 177.258 175.328 -0.289 0.000 1.090 353 H CA 1.120 56.995 56.048 -0.288 0.000 1.332 353 H CB -0.769 28.891 29.762 -0.171 0.000 1.386 353 H HN 0.203 nan 8.280 nan 0.000 0.516 354 Y N 1.924 121.872 120.300 -0.587 0.000 2.102 354 Y HA -0.334 4.179 4.550 -0.062 0.000 0.280 354 Y C 1.575 177.113 175.900 -0.602 0.000 1.178 354 Y CA 1.854 59.564 58.100 -0.649 0.000 1.146 354 Y CB -0.671 37.264 38.460 -0.874 0.000 0.968 354 Y HN 0.178 nan 8.280 nan 0.000 0.504 355 F N -0.243 119.414 119.950 -0.489 0.000 2.293 355 F HA -0.038 4.452 4.527 -0.062 0.000 0.300 355 F C 2.545 178.051 175.800 -0.490 0.000 1.086 355 F CA 0.839 58.423 58.000 -0.694 0.000 1.375 355 F CB -0.989 37.579 39.000 -0.720 0.000 1.045 355 F HN 0.161 nan 8.300 nan 0.000 0.516 356 A N 0.122 122.738 122.820 -0.341 0.000 1.930 356 A HA -0.119 4.164 4.320 -0.062 0.000 0.217 356 A C 2.089 179.585 177.584 -0.146 0.000 1.175 356 A CA 1.425 53.188 52.037 -0.456 0.000 0.627 356 A CB -0.894 17.332 19.000 -1.290 0.000 0.815 356 A HN 0.345 nan 8.150 nan 0.000 0.443 357 L N -0.039 121.063 121.223 -0.202 0.000 1.988 357 L HA -0.066 4.237 4.340 -0.062 0.000 0.207 357 L C 2.336 179.228 176.870 0.037 0.000 1.071 357 L CA 2.095 56.910 54.840 -0.043 0.000 0.744 357 L CB -0.652 41.350 42.059 -0.094 0.000 0.893 357 L HN 0.130 nan 8.230 nan 0.000 0.433 358 V N 0.207 120.051 119.914 -0.117 0.000 2.490 358 V HA -0.227 3.855 4.120 -0.062 0.000 0.250 358 V C 2.764 179.035 176.094 0.295 0.000 1.061 358 V CA 1.550 63.897 62.300 0.078 0.000 1.064 358 V CB -1.244 30.468 31.823 -0.184 0.000 0.670 358 V HN 0.755 nan 8.190 nan 0.000 0.461 359 S N 0.149 116.032 115.700 0.306 0.000 2.469 359 S HA -0.225 4.208 4.470 -0.062 0.000 0.238 359 S C 1.318 175.961 174.600 0.071 0.000 0.998 359 S CA 1.030 59.487 58.200 0.429 0.000 0.957 359 S CB -0.394 63.164 63.200 0.596 0.000 0.764 359 S HN 0.664 nan 8.310 nan 0.000 0.514 360 R N -1.944 118.561 120.500 0.007 0.000 3.954 360 R HA -0.224 4.079 4.340 -0.062 0.000 0.422 360 R C 0.303 176.512 176.300 -0.152 0.000 1.091 360 R CA 1.470 57.464 56.100 -0.176 0.000 1.168 360 R CB -2.586 27.419 30.300 -0.492 0.000 1.752 360 R HN 0.595 nan 8.270 nan 0.000 0.547 361 Y N -0.974 119.396 120.300 0.118 0.000 2.397 361 Y HA 0.086 4.599 4.550 -0.062 0.000 0.292 361 Y C 1.121 176.983 175.900 -0.063 0.000 1.115 361 Y CA 0.796 58.919 58.100 0.037 0.000 1.208 361 Y CB 0.270 38.788 38.460 0.097 0.000 1.046 361 Y HN 0.028 nan 8.280 nan 0.000 0.552 362 Y N -0.890 119.513 120.300 0.172 0.000 2.631 362 Y HA 0.698 5.210 4.550 -0.062 0.000 0.328 362 Y C -0.071 175.881 175.900 0.085 0.000 1.118 362 Y CA -2.013 56.156 58.100 0.115 0.000 1.206 362 Y CB 0.976 39.483 38.460 0.077 0.000 1.337 362 Y HN -0.240 nan 8.280 nan 0.000 0.515 363 A N 0.270 123.254 122.820 0.272 0.000 2.401 363 A HA 0.561 4.843 4.320 -0.062 0.000 0.310 363 A C -2.213 175.505 177.584 0.224 0.000 1.075 363 A CA -0.677 51.483 52.037 0.204 0.000 0.746 363 A CB 0.718 19.799 19.000 0.135 0.000 1.277 363 A HN 0.634 nan 8.150 nan 0.000 0.425 364 Y N 1.637 121.981 120.300 0.074 0.000 2.365 364 Y HA 0.444 4.957 4.550 -0.062 0.000 0.340 364 Y C -0.284 175.639 175.900 0.038 0.000 1.016 364 Y CA -0.680 57.447 58.100 0.044 0.000 1.196 364 Y CB 0.848 39.322 38.460 0.024 0.000 1.167 364 Y HN 0.669 nan 8.280 nan 0.000 0.509 365 D N 8.787 128.940 120.400 -0.411 0.000 2.359 365 D HA 0.293 4.896 4.640 -0.062 0.000 0.230 365 D C -2.110 173.776 176.300 -0.690 0.000 1.118 365 D CA -2.529 51.234 54.000 -0.394 0.000 0.844 365 D CB 1.814 42.504 40.800 -0.185 0.000 1.059 365 D HN 0.321 nan 8.370 nan 0.000 0.493 366 P HA -0.163 nan 4.420 nan 0.000 0.210 366 P C 1.628 178.780 177.300 -0.246 0.000 1.185 366 P CA 0.431 63.290 63.100 -0.403 0.000 0.924 366 P CB 0.096 31.695 31.700 -0.169 0.000 0.786 367 I N 0.191 120.668 120.570 -0.155 0.000 2.103 367 I HA -0.342 3.791 4.170 -0.062 0.000 0.241 367 I C 1.986 178.049 176.117 -0.089 0.000 1.036 367 I CA 2.717 63.961 61.300 -0.094 0.000 1.300 367 I CB -1.053 36.907 38.000 -0.067 0.000 1.010 367 I HN 0.000 nan 8.210 nan 0.000 0.406 368 S N -1.054 114.582 115.700 -0.106 0.000 2.478 368 S HA 0.041 4.474 4.470 -0.062 0.000 0.222 368 S C 1.124 175.677 174.600 -0.079 0.000 1.008 368 S CA 0.409 58.566 58.200 -0.073 0.000 0.928 368 S CB -0.261 62.907 63.200 -0.052 0.000 0.781 368 S HN 0.544 nan 8.310 nan 0.000 0.518 369 K N 0.412 120.712 120.400 -0.167 0.000 3.251 369 K HA -0.097 4.186 4.320 -0.062 0.000 0.282 369 K C -0.858 175.747 176.600 0.007 0.000 1.201 369 K CA 0.824 57.047 56.287 -0.107 0.000 0.827 369 K CB -1.192 31.328 32.500 0.035 0.000 1.286 369 K HN 0.485 nan 8.250 nan 0.000 0.503 370 E N 0.075 120.246 120.200 -0.048 0.000 2.320 370 E HA 0.401 4.713 4.350 -0.062 0.000 0.264 370 E C 0.051 176.702 176.600 0.086 0.000 0.923 370 E CA -0.831 55.595 56.400 0.043 0.000 0.796 370 E CB 1.036 30.759 29.700 0.039 0.000 1.262 370 E HN 0.003 nan 8.360 nan 0.000 0.428 371 M N 1.888 121.574 119.600 0.144 0.000 2.144 371 M HA 0.407 4.850 4.480 -0.062 0.000 0.356 371 M C -0.060 176.411 176.300 0.284 0.000 1.217 371 M CA -0.285 55.122 55.300 0.178 0.000 1.087 371 M CB -0.051 32.536 32.600 -0.022 0.000 1.609 371 M HN 0.340 nan 8.290 nan 0.000 0.467 372 I N 2.671 123.403 120.570 0.270 0.000 2.330 372 I HA 0.402 4.535 4.170 -0.062 0.000 0.289 372 I C 0.683 176.933 176.117 0.221 0.000 1.001 372 I CA -0.746 60.691 61.300 0.227 0.000 1.193 372 I CB 1.541 39.609 38.000 0.114 0.000 1.345 372 I HN 0.752 nan 8.210 nan 0.000 0.461 373 A N 7.499 130.396 122.820 0.128 0.000 2.475 373 A HA 0.456 4.738 4.320 -0.062 0.000 0.239 373 A C -0.151 177.376 177.584 -0.095 0.000 1.087 373 A CA 0.027 51.917 52.037 -0.245 0.000 0.779 373 A CB 0.282 19.112 19.000 -0.283 0.000 1.036 373 A HN 0.704 nan 8.150 nan 0.000 0.506 374 L N 0.782 121.935 121.223 -0.117 0.000 2.322 374 L HA 0.285 4.587 4.340 -0.062 0.000 0.279 374 L C 1.704 178.558 176.870 -0.026 0.000 1.036 374 L CA -0.578 54.241 54.840 -0.036 0.000 0.807 374 L CB 1.616 43.663 42.059 -0.019 0.000 1.226 374 L HN 1.099 nan 8.230 nan 0.000 0.433 375 K N 0.244 120.639 120.400 -0.008 0.000 2.242 375 K HA -0.220 4.063 4.320 -0.062 0.000 0.206 375 K C 0.439 177.040 176.600 0.001 0.000 1.045 375 K CA 1.200 57.486 56.287 -0.001 0.000 0.930 375 K CB -0.173 32.330 32.500 0.004 0.000 0.726 375 K HN 0.539 nan 8.250 nan 0.000 0.462 376 D N 2.134 122.537 120.400 0.005 0.000 2.752 376 D HA -0.106 4.497 4.640 -0.062 0.000 0.225 376 D C 0.572 176.884 176.300 0.021 0.000 1.104 376 D CA 0.353 54.362 54.000 0.016 0.000 0.832 376 D CB 0.601 41.417 40.800 0.025 0.000 1.161 376 D HN 0.194 nan 8.370 nan 0.000 0.505 377 E N 2.000 122.212 120.200 0.021 0.000 1.977 377 E HA -0.209 4.104 4.350 -0.062 0.000 0.232 377 E C 0.404 177.015 176.600 0.018 0.000 0.912 377 E CA 1.113 57.524 56.400 0.019 0.000 0.875 377 E CB -1.205 28.508 29.700 0.021 0.000 0.826 377 E HN 0.529 nan 8.360 nan 0.000 0.580 378 T N 3.058 117.627 114.554 0.024 0.000 2.738 378 T HA -0.046 4.267 4.350 -0.062 0.000 0.277 378 T C 0.570 175.276 174.700 0.010 0.000 0.981 378 T CA 0.140 62.248 62.100 0.013 0.000 1.211 378 T CB -0.393 68.487 68.868 0.021 0.000 0.932 378 T HN 0.213 nan 8.240 nan 0.000 0.522 379 N N 5.255 123.934 118.700 -0.035 0.000 2.518 379 N HA 0.137 4.839 4.740 -0.062 0.000 0.283 379 N C -1.309 174.132 175.510 -0.114 0.000 1.119 379 N CA -2.225 50.779 53.050 -0.077 0.000 0.983 379 N CB 1.829 40.283 38.487 -0.056 0.000 1.139 379 N HN 0.199 nan 8.380 nan 0.000 0.465 380 P HA -0.099 nan 4.420 nan 0.000 0.217 380 P C 1.588 178.897 177.300 0.014 0.000 1.150 380 P CA 1.140 64.114 63.100 -0.209 0.000 0.832 380 P CB 0.330 31.694 31.700 -0.560 0.000 0.787 381 I N -0.114 120.484 120.570 0.047 0.000 2.361 381 I HA -0.213 3.919 4.170 -0.062 0.000 0.251 381 I C 2.711 178.911 176.117 0.138 0.000 1.133 381 I CA 1.454 62.844 61.300 0.151 0.000 1.413 381 I CB -0.819 37.257 38.000 0.126 0.000 1.073 381 I HN 0.016 nan 8.210 nan 0.000 0.424 382 E N 1.344 121.553 120.200 0.015 0.000 2.007 382 E HA -0.286 4.026 4.350 -0.062 0.000 0.194 382 E C 2.146 178.634 176.600 -0.187 0.000 0.999 382 E CA 1.571 57.910 56.400 -0.103 0.000 0.811 382 E CB -0.066 29.534 29.700 -0.168 0.000 0.762 382 E HN 0.388 nan 8.360 nan 0.000 0.450 383 E N 0.362 120.469 120.200 -0.154 0.000 2.147 383 E HA -0.255 4.057 4.350 -0.062 0.000 0.199 383 E C 1.857 178.544 176.600 0.146 0.000 1.005 383 E CA 1.517 57.872 56.400 -0.075 0.000 0.810 383 E CB -0.425 29.293 29.700 0.029 0.000 0.736 383 E HN 0.582 nan 8.360 nan 0.000 0.460 384 W N 1.203 122.540 121.300 0.063 0.000 2.321 384 W HA -0.304 4.319 4.660 -0.062 0.000 0.306 384 W C 1.771 178.367 176.519 0.128 0.000 1.217 384 W CA 1.630 59.060 57.345 0.141 0.000 1.257 384 W CB -0.135 29.386 29.460 0.102 0.000 1.145 384 W HN 0.198 nan 8.180 nan 0.000 0.509 385 Q N -0.614 119.024 119.800 -0.270 0.000 2.046 385 Q HA -0.235 4.068 4.340 -0.062 0.000 0.200 385 Q C 2.069 177.988 176.000 -0.135 0.000 0.975 385 Q CA 1.874 57.454 55.803 -0.373 0.000 0.836 385 Q CB -0.891 27.768 28.738 -0.130 0.000 0.896 385 Q HN 0.568 nan 8.270 nan 0.000 0.428 386 H N 0.040 119.034 119.070 -0.126 0.000 2.422 386 H HA -0.096 4.423 4.556 -0.062 0.000 0.298 386 H C 1.994 177.273 175.328 -0.082 0.000 1.098 386 H CA 0.829 56.829 56.048 -0.079 0.000 1.315 386 H CB 0.134 29.880 29.762 -0.026 0.000 1.382 386 H HN 0.233 nan 8.280 nan 0.000 0.523 387 I N 0.311 120.913 120.570 0.053 0.000 2.339 387 I HA -0.170 3.963 4.170 -0.062 0.000 0.245 387 I C 2.582 178.655 176.117 -0.074 0.000 1.096 387 I CA 0.764 62.097 61.300 0.056 0.000 1.408 387 I CB -0.193 37.950 38.000 0.240 0.000 1.092 387 I HN 0.255 nan 8.210 nan 0.000 0.423 388 E N 0.921 120.879 120.200 -0.404 0.000 2.219 388 E HA -0.265 4.048 4.350 -0.062 0.000 0.198 388 E C 1.985 178.455 176.600 -0.217 0.000 0.998 388 E CA 1.099 57.208 56.400 -0.485 0.000 0.818 388 E CB 0.179 29.272 29.700 -1.011 0.000 0.741 388 E HN 0.393 nan 8.360 nan 0.000 0.477 389 Q N 0.648 120.342 119.800 -0.176 0.000 1.723 389 Q HA -0.139 4.164 4.340 -0.062 0.000 0.363 389 Q C 0.838 176.803 176.000 -0.058 0.000 0.987 389 Q CA 0.536 56.277 55.803 -0.103 0.000 0.896 389 Q CB -1.096 27.587 28.738 -0.090 0.000 0.941 389 Q HN 0.319 nan 8.270 nan 0.000 0.410 390 L N 2.264 123.462 121.223 -0.041 0.000 2.706 390 L HA -0.144 4.159 4.340 -0.062 0.000 0.282 390 L C -0.083 176.785 176.870 -0.002 0.000 1.219 390 L CA 1.284 56.111 54.840 -0.021 0.000 0.935 390 L CB -0.056 41.995 42.059 -0.014 0.000 1.204 390 L HN 0.150 nan 8.230 nan 0.000 0.491 391 K N 3.486 123.885 120.400 -0.000 0.000 2.238 391 K HA 0.715 4.998 4.320 -0.062 0.000 0.239 391 K C 0.520 177.129 176.600 0.016 0.000 0.987 391 K CA -0.477 55.819 56.287 0.014 0.000 0.857 391 K CB 1.420 33.926 32.500 0.009 0.000 1.154 391 K HN 0.753 nan 8.250 nan 0.000 0.439 392 G N 0.625 109.440 108.800 0.025 0.000 2.212 392 G HA2 -0.249 3.674 3.960 -0.062 0.000 0.255 392 G HA3 -0.249 3.674 3.960 -0.062 0.000 0.255 392 G C -0.098 174.813 174.900 0.020 0.000 1.062 392 G CA 0.375 45.487 45.100 0.021 0.000 0.815 392 G HN 0.384 nan 8.290 nan 0.000 0.497 393 S N 0.054 115.772 115.700 0.030 0.000 3.729 393 S HA 0.596 5.029 4.470 -0.062 0.000 0.235 393 S C 1.741 176.354 174.600 0.022 0.000 1.367 393 S CA 0.760 58.975 58.200 0.024 0.000 0.907 393 S CB -0.138 63.083 63.200 0.035 0.000 1.471 393 S HN 1.566 nan 8.310 nan 0.000 0.476 394 A N 2.945 125.772 122.820 0.011 0.000 2.259 394 A HA 0.004 4.286 4.320 -0.062 0.000 0.212 394 A C 1.945 179.522 177.584 -0.012 0.000 1.178 394 A CA 0.591 52.632 52.037 0.007 0.000 0.734 394 A CB -0.220 18.781 19.000 0.003 0.000 0.774 394 A HN 0.747 nan 8.150 nan 0.000 0.481 395 E N 0.089 120.275 120.200 -0.023 0.000 2.118 395 E HA -0.179 4.134 4.350 -0.062 0.000 0.195 395 E C 2.131 178.672 176.600 -0.099 0.000 0.992 395 E CA 1.197 57.562 56.400 -0.059 0.000 0.804 395 E CB -0.945 28.721 29.700 -0.056 0.000 0.741 395 E HN 0.578 nan 8.360 nan 0.000 0.458 396 G N 1.179 109.945 108.800 -0.057 0.000 2.505 396 G HA2 -0.355 3.567 3.960 -0.062 0.000 0.220 396 G HA3 -0.355 3.567 3.960 -0.062 0.000 0.220 396 G C 1.761 176.617 174.900 -0.073 0.000 1.145 396 G CA 1.416 46.481 45.100 -0.058 0.000 0.761 396 G HN 0.398 nan 8.290 nan 0.000 0.571 397 S N -0.140 115.548 115.700 -0.020 0.000 2.423 397 S HA 0.018 4.451 4.470 -0.062 0.000 0.231 397 S C 2.357 176.929 174.600 -0.047 0.000 1.014 397 S CA 0.876 59.074 58.200 -0.003 0.000 0.965 397 S CB -0.236 62.968 63.200 0.006 0.000 0.785 397 S HN 0.410 nan 8.310 nan 0.000 0.495 398 I N 1.668 122.182 120.570 -0.094 0.000 2.406 398 I HA -0.099 4.033 4.170 -0.062 0.000 0.249 398 I C 2.522 178.548 176.117 -0.152 0.000 1.122 398 I CA 1.149 62.388 61.300 -0.102 0.000 1.431 398 I CB -0.274 37.671 38.000 -0.092 0.000 1.087 398 I HN 0.394 nan 8.210 nan 0.000 0.424 399 R N 0.416 120.733 120.500 -0.305 0.000 2.297 399 R HA -0.036 4.266 4.340 -0.062 0.000 0.197 399 R C 0.216 176.315 176.300 -0.335 0.000 0.943 399 R CA 0.669 56.529 56.100 -0.399 0.000 1.038 399 R CB -0.234 29.714 30.300 -0.587 0.000 0.957 399 R HN 0.351 nan 8.270 nan 0.000 0.484 400 Y N 1.206 121.505 120.300 -0.003 0.000 2.578 400 Y HA 0.329 4.842 4.550 -0.062 0.000 0.317 400 Y C -1.574 174.357 175.900 0.051 0.000 0.940 400 Y CA -2.706 55.416 58.100 0.037 0.000 1.174 400 Y CB 1.026 39.494 38.460 0.013 0.000 1.198 400 Y HN -0.008 nan 8.280 nan 0.000 0.597 401 P HA -0.333 nan 4.420 nan 0.000 0.216 401 P C 1.519 178.793 177.300 -0.044 0.000 1.167 401 P CA 2.265 65.375 63.100 0.016 0.000 0.914 401 P CB 0.260 31.947 31.700 -0.022 0.000 0.793 402 A N -2.154 120.596 122.820 -0.116 0.000 2.225 402 A HA -0.104 4.179 4.320 -0.062 0.000 0.215 402 A C 1.349 178.523 177.584 -0.682 0.000 1.164 402 A CA 0.821 52.619 52.037 -0.399 0.000 0.710 402 A CB -1.584 17.104 19.000 -0.519 0.000 0.780 402 A HN 0.331 nan 8.150 nan 0.000 0.473 403 W N -1.255 119.952 121.300 -0.155 0.000 2.862 403 W HA 0.310 4.932 4.660 -0.063 0.000 0.376 403 W C 0.341 176.774 176.519 -0.142 0.000 1.028 403 W CA -0.845 56.377 57.345 -0.206 0.000 1.757 403 W CB -0.070 29.224 29.460 -0.277 0.000 1.128 403 W HN 0.185 nan 8.180 nan 0.000 0.566 404 N N 0.820 119.540 118.700 0.034 0.000 2.452 404 N HA 0.357 5.060 4.740 -0.062 0.000 0.266 404 N C 1.161 176.662 175.510 -0.016 0.000 1.175 404 N CA 1.950 55.015 53.050 0.024 0.000 0.945 404 N CB 0.763 39.254 38.487 0.006 0.000 1.063 404 N HN 0.260 nan 8.380 nan 0.000 0.472 405 G N 2.963 111.769 108.800 0.009 0.000 2.217 405 G HA2 -0.230 3.692 3.960 -0.062 0.000 0.246 405 G HA3 -0.230 3.692 3.960 -0.062 0.000 0.246 405 G C 0.691 175.594 174.900 0.005 0.000 0.990 405 G CA 0.396 45.499 45.100 0.004 0.000 0.627 405 G HN 0.494 nan 8.290 nan 0.000 0.522 406 I N 0.414 120.976 120.570 -0.012 0.000 2.899 406 I HA 0.377 4.510 4.170 -0.062 0.000 0.257 406 I C 1.529 177.676 176.117 0.050 0.000 1.115 406 I CA 0.462 61.756 61.300 -0.009 0.000 1.451 406 I CB -0.522 37.405 38.000 -0.120 0.000 1.251 406 I HN 0.125 nan 8.210 nan 0.000 0.456 407 I N 2.121 122.716 120.570 0.042 0.000 2.365 407 I HA 0.080 4.213 4.170 -0.062 0.000 0.291 407 I C 0.768 176.911 176.117 0.043 0.000 1.004 407 I CA -0.440 60.863 61.300 0.006 0.000 1.311 407 I CB 1.365 39.256 38.000 -0.181 0.000 1.401 407 I HN 0.156 nan 8.210 nan 0.000 0.491 408 S N 4.246 119.992 115.700 0.076 0.000 2.593 408 S HA -0.121 4.311 4.470 -0.062 0.000 0.300 408 S C 0.834 175.483 174.600 0.082 0.000 1.267 408 S CA -0.322 57.926 58.200 0.081 0.000 1.065 408 S CB 1.022 64.278 63.200 0.093 0.000 0.807 408 S HN 0.712 nan 8.310 nan 0.000 0.499 409 Q N 1.701 121.548 119.800 0.079 0.000 2.197 409 Q HA -0.196 4.107 4.340 -0.062 0.000 0.207 409 Q C 2.002 178.068 176.000 0.110 0.000 0.984 409 Q CA 2.311 58.166 55.803 0.087 0.000 0.869 409 Q CB -0.364 28.416 28.738 0.070 0.000 0.906 409 Q HN 0.971 nan 8.270 nan 0.000 0.426 410 E N -1.271 118.994 120.200 0.109 0.000 2.058 410 E HA -0.195 4.117 4.350 -0.062 0.000 0.194 410 E C 1.700 178.408 176.600 0.180 0.000 0.997 410 E CA 1.711 58.190 56.400 0.132 0.000 0.801 410 E CB 0.041 29.805 29.700 0.107 0.000 0.746 410 E HN 0.304 nan 8.360 nan 0.000 0.450 411 V N 1.196 121.208 119.914 0.163 0.000 2.307 411 V HA -0.244 3.839 4.120 -0.062 0.000 0.245 411 V C 2.429 178.658 176.094 0.226 0.000 1.045 411 V CA 1.483 63.905 62.300 0.203 0.000 1.024 411 V CB -0.467 31.453 31.823 0.162 0.000 0.651 411 V HN 0.325 nan 8.190 nan 0.000 0.449 412 L N -0.226 121.098 121.223 0.169 0.000 2.131 412 L HA -0.151 4.152 4.340 -0.062 0.000 0.210 412 L C 2.224 179.265 176.870 0.284 0.000 1.092 412 L CA 1.310 56.303 54.840 0.256 0.000 0.759 412 L CB -0.733 41.496 42.059 0.284 0.000 0.903 412 L HN 0.313 nan 8.230 nan 0.000 0.435 413 D N -0.900 119.629 120.400 0.214 0.000 2.183 413 D HA -0.183 4.420 4.640 -0.062 0.000 0.203 413 D C 1.876 178.308 176.300 0.221 0.000 0.969 413 D CA 0.972 55.078 54.000 0.176 0.000 0.842 413 D CB 0.001 40.889 40.800 0.147 0.000 0.957 413 D HN 0.322 nan 8.370 nan 0.000 0.484 414 Y N 1.264 121.668 120.300 0.173 0.000 2.133 414 Y HA -0.144 4.369 4.550 -0.062 0.000 0.287 414 Y C 2.125 178.162 175.900 0.228 0.000 1.134 414 Y CA 1.030 59.256 58.100 0.211 0.000 1.133 414 Y CB -0.636 37.947 38.460 0.205 0.000 0.987 414 Y HN -0.093 nan 8.280 nan 0.000 0.502 415 L N -0.117 121.142 121.223 0.060 0.000 2.042 415 L HA -0.201 4.101 4.340 -0.062 0.000 0.210 415 L C 2.747 179.672 176.870 0.092 0.000 1.076 415 L CA 2.296 57.126 54.840 -0.018 0.000 0.749 415 L CB -1.299 40.824 42.059 0.108 0.000 0.893 415 L HN 0.412 nan 8.230 nan 0.000 0.432 416 S N -1.590 114.212 115.700 0.171 0.000 2.359 416 S HA -0.216 4.217 4.470 -0.062 0.000 0.224 416 S C 2.141 176.758 174.600 0.028 0.000 1.035 416 S CA 1.797 60.038 58.200 0.069 0.000 1.018 416 S CB -0.378 62.819 63.200 -0.005 0.000 0.876 416 S HN 0.642 nan 8.310 nan 0.000 0.448 417 S N -0.351 115.366 115.700 0.028 0.000 2.368 417 S HA -0.043 4.390 4.470 -0.062 0.000 0.224 417 S C 1.505 176.111 174.600 0.010 0.000 1.029 417 S CA 1.227 59.441 58.200 0.022 0.000 0.988 417 S CB -0.576 62.662 63.200 0.064 0.000 0.838 417 S HN 0.734 nan 8.310 nan 0.000 0.462 418 Y N 2.374 122.556 120.300 -0.196 0.000 2.097 418 Y HA -0.169 4.344 4.550 -0.062 0.000 0.282 418 Y C 1.996 177.854 175.900 -0.069 0.000 1.152 418 Y CA 1.512 59.509 58.100 -0.172 0.000 1.136 418 Y CB -0.326 37.932 38.460 -0.337 0.000 0.975 418 Y HN 0.121 nan 8.280 nan 0.000 0.498 419 I N 0.987 121.655 120.570 0.163 0.000 2.208 419 I HA -0.327 3.805 4.170 -0.062 0.000 0.245 419 I C 2.233 178.335 176.117 -0.025 0.000 1.097 419 I CA 1.599 62.952 61.300 0.089 0.000 1.363 419 I CB -1.392 36.690 38.000 0.137 0.000 1.051 419 I HN 0.469 nan 8.210 nan 0.000 0.413 420 N N 1.189 119.873 118.700 -0.026 0.000 2.354 420 N HA -0.144 4.559 4.740 -0.062 0.000 0.179 420 N C 1.687 177.162 175.510 -0.058 0.000 1.021 420 N CA 0.489 53.515 53.050 -0.039 0.000 0.887 420 N CB 0.048 38.515 38.487 -0.032 0.000 0.974 420 N HN 0.289 nan 8.380 nan 0.000 0.437 421 R N 0.782 121.231 120.500 -0.085 0.000 2.423 421 R HA 0.103 4.406 4.340 -0.062 0.000 0.248 421 R C -0.288 175.927 176.300 -0.141 0.000 1.019 421 R CA -0.106 55.941 56.100 -0.089 0.000 1.119 421 R CB 0.005 30.265 30.300 -0.066 0.000 1.176 421 R HN 0.024 nan 8.270 nan 0.000 0.526 422 R N 1.143 121.550 120.500 -0.155 0.000 2.468 422 R HA 0.352 4.654 4.340 -0.062 0.000 0.302 422 R C -1.150 175.099 176.300 -0.085 0.000 1.041 422 R CA -0.370 55.631 56.100 -0.164 0.000 0.899 422 R CB 0.616 30.742 30.300 -0.291 0.000 1.167 422 R HN 0.097 nan 8.270 nan 0.000 0.483 423 I N 0.000 120.537 120.570 -0.055 0.000 2.984 423 I HA 0.000 4.133 4.170 -0.062 0.000 0.288 423 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 423 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 423 I HN 0.000 nan 8.210 nan 0.000 0.494