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 2b7m_1_B DATA FIRST_RESID 73 DATA SEQUENCE SVKDLANEAS KYEIILQKGI NQVGLKQYTQ VVHKLDDXLE DIQSGQANRE DATA SEQUENCE ENSEFHGILT HLEQLIKRSE AQLRVYFISI LNSIKPFDPQ INITKKXPFP DATA SEQUENCE YYEDQQLGAL SWILDYFHGN SEGSIIQDIL VGERSKLILK CXAFLEPFAK DATA SEQUENCE EXXXXXXXXX XXXSSGXNSY TEALLGFIAN EKSLVDDLYS QYTESKPHVL DATA SEQUENCE SQILSPLISA YAKLFGANLK IVRSNLENFG FFSFELVESI NDVKKSLRGK DATA SEQUENCE ELQNYNLLQD CTQEVRQVTQ SLFRDAIDRI IKKANSISTI PSNNGVTEAT DATA SEQUENCE VDTXSRLRKF SEYKNGCLGA XDNITRENWL PSNYKEKEYT LQNEALNWED DATA SEQUENCE HNVLLSCFIS DCIDTLAVNL ERKAQIALXP NQEPDVANPN SSKNKHKQRI DATA SEQUENCE GFFILXNLTL VEQIVEKSEL NLXLAGEGHS RLERLKKRYI SYXVSDWRDL DATA SEQUENCE TANLXXXXXX XXXXXXXXXX XQIKEKFRKF NEGFEDLVSK TKQYKLSDPS DATA SEQUENCE LKVTLKSEII SLVXPXYERF YSRYKDSFKN PRKHIKYTPD ELTTVLNQLV DATA SEQUENCE R 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 73 S HA 0.000 nan 4.470 nan 0.000 0.327 73 S C 0.000 174.593 174.600 -0.012 0.000 1.055 73 S CA 0.000 58.212 58.200 0.019 0.000 1.107 73 S CB 0.000 63.230 63.200 0.050 0.000 0.593 74 V N -0.743 119.083 119.914 -0.147 0.000 2.784 74 V HA 0.362 4.484 4.120 0.003 0.000 0.231 74 V C 2.084 178.053 176.094 -0.208 0.000 1.128 74 V CA 0.508 62.606 62.300 -0.337 0.000 1.178 74 V CB -1.007 30.412 31.823 -0.674 0.000 0.943 74 V HN 0.410 nan 8.190 nan 0.000 0.500 75 K N 1.186 121.482 120.400 -0.173 0.000 2.397 75 K HA -0.264 4.058 4.320 0.003 0.000 0.202 75 K C 1.709 178.257 176.600 -0.087 0.000 1.043 75 K CA 2.010 58.225 56.287 -0.120 0.000 0.934 75 K CB -0.899 31.545 32.500 -0.093 0.000 0.743 75 K HN 0.692 nan 8.250 nan 0.000 0.485 76 D N 0.540 120.897 120.400 -0.072 0.000 2.077 76 D HA -0.122 4.520 4.640 0.003 0.000 0.196 76 D C 2.060 178.328 176.300 -0.053 0.000 0.986 76 D CA 0.696 54.666 54.000 -0.050 0.000 0.829 76 D CB -0.008 40.777 40.800 -0.025 0.000 0.983 76 D HN 0.027 nan 8.370 nan 0.000 0.453 77 L N 1.346 122.546 121.223 -0.038 0.000 1.990 77 L HA -0.192 4.150 4.340 0.003 0.000 0.213 77 L C 2.747 179.583 176.870 -0.057 0.000 1.072 77 L CA 1.474 56.297 54.840 -0.029 0.000 0.755 77 L CB -1.720 40.352 42.059 0.021 0.000 0.889 77 L HN -0.037 nan 8.230 nan 0.000 0.432 78 A N 0.271 123.056 122.820 -0.058 0.000 1.903 78 A HA -0.303 4.019 4.320 0.003 0.000 0.219 78 A C 2.209 179.750 177.584 -0.073 0.000 1.191 78 A CA 2.251 54.254 52.037 -0.056 0.000 0.638 78 A CB -0.918 18.037 19.000 -0.074 0.000 0.823 78 A HN 0.570 nan 8.150 nan 0.000 0.451 79 N N -0.262 118.389 118.700 -0.081 0.000 2.223 79 N HA -0.192 4.550 4.740 0.003 0.000 0.185 79 N C 1.750 177.189 175.510 -0.118 0.000 1.016 79 N CA 1.763 54.762 53.050 -0.085 0.000 0.863 79 N CB -0.203 38.241 38.487 -0.072 0.000 0.983 79 N HN 0.760 nan 8.380 nan 0.000 0.429 80 E N -0.249 119.858 120.200 -0.156 0.000 2.122 80 E HA 0.012 4.364 4.350 0.003 0.000 0.190 80 E C 1.885 178.217 176.600 -0.447 0.000 0.977 80 E CA 0.605 56.843 56.400 -0.270 0.000 0.820 80 E CB -0.051 29.500 29.700 -0.249 0.000 0.770 80 E HN 0.373 nan 8.360 nan 0.000 0.462 81 A N 1.258 123.898 122.820 -0.299 0.000 1.873 81 A HA -0.276 4.046 4.320 0.003 0.000 0.218 81 A C 2.367 179.863 177.584 -0.148 0.000 1.193 81 A CA 2.476 54.373 52.037 -0.234 0.000 0.629 81 A CB -1.124 17.853 19.000 -0.038 0.000 0.826 81 A HN 0.475 nan 8.150 nan 0.000 0.447 82 S N 0.501 116.154 115.700 -0.077 0.000 2.372 82 S HA -0.336 4.136 4.470 0.003 0.000 0.227 82 S C 1.820 176.407 174.600 -0.023 0.000 1.044 82 S CA 1.840 60.030 58.200 -0.018 0.000 1.050 82 S CB -0.663 62.521 63.200 -0.027 0.000 0.901 82 S HN 0.644 nan 8.310 nan 0.000 0.447 83 K N 0.742 121.087 120.400 -0.092 0.000 2.089 83 K HA -0.180 4.142 4.320 0.003 0.000 0.210 83 K C 2.087 178.753 176.600 0.110 0.000 1.048 83 K CA 2.171 58.436 56.287 -0.036 0.000 0.926 83 K CB -0.520 31.914 32.500 -0.111 0.000 0.714 83 K HN 0.640 nan 8.250 nan 0.000 0.448 84 Y N 0.609 120.895 120.300 -0.024 0.000 2.133 84 Y HA -0.203 4.349 4.550 0.003 0.000 0.287 84 Y C 2.723 178.585 175.900 -0.064 0.000 1.134 84 Y CA 0.563 58.633 58.100 -0.051 0.000 1.133 84 Y CB -0.098 38.329 38.460 -0.055 0.000 0.987 84 Y HN 0.241 nan 8.280 nan 0.000 0.502 85 E N 1.214 121.494 120.200 0.133 0.000 2.130 85 E HA -0.233 4.119 4.350 0.003 0.000 0.196 85 E C 1.765 178.394 176.600 0.047 0.000 0.998 85 E CA 1.553 57.990 56.400 0.062 0.000 0.806 85 E CB -0.303 29.447 29.700 0.083 0.000 0.738 85 E HN 0.512 nan 8.360 nan 0.000 0.459 86 I N 0.887 121.489 120.570 0.053 0.000 2.916 86 I HA -0.210 3.962 4.170 0.003 0.000 0.267 86 I C 1.719 177.856 176.117 0.033 0.000 1.263 86 I CA 0.112 61.436 61.300 0.039 0.000 1.471 86 I CB -0.149 37.871 38.000 0.032 0.000 1.089 86 I HN 0.219 nan 8.210 nan 0.000 0.468 87 I N 0.287 120.876 120.570 0.030 0.000 2.522 87 I HA -0.083 4.089 4.170 0.003 0.000 0.240 87 I C 2.418 178.525 176.117 -0.016 0.000 1.078 87 I CA 1.148 62.450 61.300 0.004 0.000 1.422 87 I CB -1.008 36.982 38.000 -0.017 0.000 1.188 87 I HN 0.155 nan 8.210 nan 0.000 0.442 88 L N 0.631 121.801 121.223 -0.087 0.000 2.081 88 L HA -0.268 4.074 4.340 0.003 0.000 0.212 88 L C 2.634 179.557 176.870 0.089 0.000 1.080 88 L CA 1.458 56.227 54.840 -0.118 0.000 0.754 88 L CB -0.752 41.167 42.059 -0.234 0.000 0.893 88 L HN 0.405 nan 8.230 nan 0.000 0.433 89 Q N 0.935 120.763 119.800 0.046 0.000 2.197 89 Q HA -0.160 4.182 4.340 0.003 0.000 0.207 89 Q C 0.534 176.568 176.000 0.057 0.000 0.984 89 Q CA 1.248 57.084 55.803 0.054 0.000 0.869 89 Q CB 0.205 28.967 28.738 0.040 0.000 0.906 89 Q HN 0.441 nan 8.270 nan 0.000 0.426 90 K N 0.016 120.450 120.400 0.056 0.000 2.126 90 K HA 0.285 4.607 4.320 0.003 0.000 0.257 90 K C 0.029 176.661 176.600 0.054 0.000 1.007 90 K CA -0.114 56.198 56.287 0.042 0.000 0.928 90 K CB 0.758 33.277 32.500 0.031 0.000 1.013 90 K HN 0.193 nan 8.250 nan 0.000 0.473 91 G N 1.192 109.996 108.800 0.008 0.000 2.432 91 G HA2 -0.002 3.959 3.960 0.003 0.000 0.239 91 G HA3 -0.002 3.959 3.960 0.003 0.000 0.239 91 G C 1.025 175.857 174.900 -0.113 0.000 1.291 91 G CA -0.346 44.726 45.100 -0.046 0.000 0.863 91 G HN 0.653 nan 8.290 nan 0.000 0.560 92 I N 1.509 121.887 120.570 -0.321 0.000 2.208 92 I HA -0.261 3.911 4.170 0.003 0.000 0.245 92 I C 2.648 178.496 176.117 -0.448 0.000 1.097 92 I CA 1.665 62.609 61.300 -0.594 0.000 1.363 92 I CB -0.120 37.202 38.000 -1.130 0.000 1.051 92 I HN 0.649 nan 8.210 nan 0.000 0.413 93 N N 0.871 119.352 118.700 -0.364 0.000 2.272 93 N HA -0.271 4.470 4.740 0.003 0.000 0.185 93 N C 1.739 177.187 175.510 -0.103 0.000 1.014 93 N CA 1.165 54.103 53.050 -0.186 0.000 0.870 93 N CB -0.071 38.393 38.487 -0.038 0.000 0.975 93 N HN 0.350 nan 8.380 nan 0.000 0.433 94 Q N -0.338 119.408 119.800 -0.090 0.000 2.280 94 Q HA 0.168 4.510 4.340 0.003 0.000 0.202 94 Q C -0.885 175.092 176.000 -0.037 0.000 0.903 94 Q CA 0.102 55.879 55.803 -0.045 0.000 0.948 94 Q CB 0.504 29.227 28.738 -0.025 0.000 1.058 94 Q HN 0.139 nan 8.270 nan 0.000 0.493 95 V N 0.681 120.559 119.914 -0.060 0.000 2.703 95 V HA 0.265 4.387 4.120 0.003 0.000 0.290 95 V C 0.154 176.202 176.094 -0.075 0.000 1.035 95 V CA -0.395 61.884 62.300 -0.035 0.000 1.185 95 V CB 0.671 32.513 31.823 0.032 0.000 1.178 95 V HN 0.330 nan 8.190 nan 0.000 0.562 96 G N 2.377 111.125 108.800 -0.087 0.000 2.629 96 G HA2 -0.195 3.767 3.960 0.003 0.000 0.334 96 G HA3 -0.195 3.767 3.960 0.003 0.000 0.334 96 G C 0.991 175.782 174.900 -0.182 0.000 0.169 96 G CA 0.865 45.897 45.100 -0.112 0.000 1.174 96 G HN 0.840 nan 8.290 nan 0.000 0.506 97 L N 1.941 123.016 121.223 -0.246 0.000 2.272 97 L HA -0.354 3.988 4.340 0.003 0.000 0.233 97 L C 2.718 179.325 176.870 -0.439 0.000 1.125 97 L CA 3.257 57.888 54.840 -0.349 0.000 0.851 97 L CB -0.738 41.138 42.059 -0.305 0.000 0.933 97 L HN 0.726 nan 8.230 nan 0.000 0.452 98 K N -1.193 118.855 120.400 -0.587 0.000 2.059 98 K HA -0.264 4.058 4.320 0.003 0.000 0.212 98 K C 1.994 178.411 176.600 -0.305 0.000 1.050 98 K CA 2.260 58.082 56.287 -0.775 0.000 0.927 98 K CB -0.360 31.788 32.500 -0.587 0.000 0.714 98 K HN 0.631 nan 8.250 nan 0.000 0.447 99 Q N -0.174 119.521 119.800 -0.175 0.000 2.020 99 Q HA -0.220 4.122 4.340 0.003 0.000 0.202 99 Q C 2.090 178.041 176.000 -0.082 0.000 0.982 99 Q CA 1.828 57.578 55.803 -0.089 0.000 0.838 99 Q CB -0.414 28.282 28.738 -0.071 0.000 0.899 99 Q HN 0.348 nan 8.270 nan 0.000 0.423 100 Y N 1.727 121.908 120.300 -0.198 0.000 2.096 100 Y HA -0.350 4.202 4.550 0.003 0.000 0.278 100 Y C 2.406 178.198 175.900 -0.180 0.000 1.192 100 Y CA 2.163 60.142 58.100 -0.202 0.000 1.143 100 Y CB -0.461 37.840 38.460 -0.265 0.000 0.963 100 Y HN 0.078 nan 8.280 nan 0.000 0.505 101 T N 0.451 115.011 114.554 0.010 0.000 2.580 101 T HA -0.317 4.035 4.350 0.003 0.000 0.265 101 T C 1.715 176.530 174.700 0.191 0.000 1.063 101 T CA 2.051 64.194 62.100 0.072 0.000 1.170 101 T CB -0.507 68.500 68.868 0.232 0.000 0.863 101 T HN 0.482 nan 8.240 nan 0.000 0.418 102 Q N 0.249 120.181 119.800 0.221 0.000 2.082 102 Q HA -0.161 4.180 4.340 0.003 0.000 0.211 102 Q C 2.564 178.582 176.000 0.030 0.000 1.002 102 Q CA 1.877 57.803 55.803 0.206 0.000 0.868 102 Q CB -0.768 28.012 28.738 0.070 0.000 0.931 102 Q HN 0.408 nan 8.270 nan 0.000 0.414 103 V N 0.365 120.177 119.914 -0.170 0.000 2.332 103 V HA -0.243 3.879 4.120 0.003 0.000 0.248 103 V C 2.310 178.226 176.094 -0.296 0.000 1.055 103 V CA 1.729 63.803 62.300 -0.377 0.000 1.038 103 V CB -0.785 30.764 31.823 -0.458 0.000 0.651 103 V HN 0.202 nan 8.190 nan 0.000 0.450 104 V N -0.443 119.320 119.914 -0.252 0.000 2.469 104 V HA -0.267 3.855 4.120 0.003 0.000 0.251 104 V C 2.416 178.454 176.094 -0.094 0.000 1.064 104 V CA 1.979 64.168 62.300 -0.185 0.000 1.066 104 V CB -1.012 30.716 31.823 -0.159 0.000 0.667 104 V HN 0.608 nan 8.190 nan 0.000 0.461 105 H N 1.237 120.307 119.070 -0.001 0.000 2.256 105 H HA -0.096 4.462 4.556 0.003 0.000 0.299 105 H C 2.350 177.660 175.328 -0.029 0.000 1.071 105 H CA 1.760 57.806 56.048 -0.003 0.000 1.280 105 H CB -0.315 29.451 29.762 0.006 0.000 1.370 105 H HN 0.408 nan 8.280 nan 0.000 0.490 106 K N 0.507 120.948 120.400 0.067 0.000 2.293 106 K HA -0.153 4.168 4.320 0.003 0.000 0.204 106 K C 2.247 178.905 176.600 0.098 0.000 1.045 106 K CA 0.901 57.204 56.287 0.027 0.000 0.933 106 K CB -0.006 32.406 32.500 -0.147 0.000 0.736 106 K HN 0.212 nan 8.250 nan 0.000 0.463 107 L N 0.117 121.373 121.223 0.056 0.000 2.145 107 L HA -0.076 4.265 4.340 0.003 0.000 0.201 107 L C 2.228 179.137 176.870 0.066 0.000 1.075 107 L CA 0.654 55.551 54.840 0.096 0.000 0.773 107 L CB -0.244 41.846 42.059 0.050 0.000 0.936 107 L HN 0.134 nan 8.230 nan 0.000 0.451 108 D N 0.170 120.594 120.400 0.041 0.000 2.309 108 D HA -0.127 4.515 4.640 0.003 0.000 0.212 108 D C 0.513 176.844 176.300 0.052 0.000 0.968 108 D CA 0.625 54.647 54.000 0.036 0.000 0.882 108 D CB 0.111 40.920 40.800 0.015 0.000 0.918 108 D HN 0.264 nan 8.370 nan 0.000 0.503 112 E N -0.237 119.990 120.200 0.046 0.000 2.250 112 E HA -0.076 4.276 4.350 0.003 0.000 0.192 112 E C 0.533 177.151 176.600 0.030 0.000 0.986 112 E CA 0.892 57.312 56.400 0.034 0.000 0.849 112 E CB 0.201 29.918 29.700 0.029 0.000 0.797 112 E HN 0.521 nan 8.360 nan 0.000 0.482 113 D N 0.158 120.583 120.400 0.042 0.000 2.392 113 D HA -0.056 4.586 4.640 0.003 0.000 0.228 113 D C 1.324 177.646 176.300 0.038 0.000 1.003 113 D CA 0.769 54.793 54.000 0.040 0.000 0.917 113 D CB 0.397 41.229 40.800 0.053 0.000 0.890 113 D HN 0.393 nan 8.370 nan 0.000 0.532 114 I N -0.695 119.897 120.570 0.038 0.000 4.624 114 I HA -0.042 4.130 4.170 0.003 0.000 0.327 114 I C 1.990 178.094 176.117 -0.023 0.000 1.295 114 I CA -0.086 61.228 61.300 0.023 0.000 1.267 114 I CB 0.268 38.331 38.000 0.104 0.000 1.249 114 I HN -0.262 nan 8.210 nan 0.000 0.440 115 Q N 1.290 121.091 119.800 0.003 0.000 2.173 115 Q HA -0.226 4.116 4.340 0.003 0.000 0.208 115 Q C 2.042 178.022 176.000 -0.032 0.000 0.989 115 Q CA 2.319 58.120 55.803 -0.004 0.000 0.872 115 Q CB -0.095 28.649 28.738 0.009 0.000 0.909 115 Q HN 0.576 nan 8.270 nan 0.000 0.420 116 S N -1.591 114.086 115.700 -0.038 0.000 2.575 116 S HA 0.118 4.590 4.470 0.003 0.000 0.215 116 S C 1.454 176.002 174.600 -0.086 0.000 0.966 116 S CA 0.149 58.319 58.200 -0.049 0.000 0.911 116 S CB 0.644 63.826 63.200 -0.031 0.000 0.780 116 S HN 0.350 nan 8.310 nan 0.000 0.514 117 G N 0.545 109.265 108.800 -0.133 0.000 3.124 117 G HA2 0.226 4.188 3.960 0.003 0.000 0.212 117 G HA3 0.226 4.188 3.960 0.003 0.000 0.212 117 G C 0.782 175.498 174.900 -0.307 0.000 1.181 117 G CA -0.156 44.804 45.100 -0.233 0.000 0.803 117 G HN 0.583 nan 8.290 nan 0.000 0.529 118 Q N -1.802 117.882 119.800 -0.194 0.000 1.988 118 Q HA 0.296 4.638 4.340 0.003 0.000 0.202 118 Q C 1.749 177.696 176.000 -0.089 0.000 0.760 118 Q CA 0.291 56.000 55.803 -0.157 0.000 0.940 118 Q CB 0.978 29.627 28.738 -0.148 0.000 1.214 118 Q HN 0.321 nan 8.270 nan 0.000 0.432 119 A N -0.017 122.759 122.820 -0.074 0.000 2.167 119 A HA 0.136 4.458 4.320 0.003 0.000 0.208 119 A C 1.352 178.910 177.584 -0.043 0.000 1.198 119 A CA 0.405 52.414 52.037 -0.048 0.000 0.863 119 A CB 0.270 19.248 19.000 -0.036 0.000 0.904 119 A HN 0.125 nan 8.150 nan 0.000 0.484 120 N N -0.043 118.626 118.700 -0.052 0.000 2.517 120 N HA 0.079 4.821 4.740 0.003 0.000 0.202 120 N C 0.190 175.673 175.510 -0.044 0.000 1.042 120 N CA 0.362 53.387 53.050 -0.042 0.000 0.952 120 N CB -0.000 38.463 38.487 -0.040 0.000 1.211 120 N HN 0.250 nan 8.380 nan 0.000 0.458 121 R N 1.880 122.343 120.500 -0.061 0.000 2.198 121 R HA 0.287 4.629 4.340 0.003 0.000 0.339 121 R C -0.299 175.960 176.300 -0.069 0.000 1.020 121 R CA -0.078 55.988 56.100 -0.057 0.000 0.864 121 R CB 1.131 31.394 30.300 -0.061 0.000 1.105 121 R HN 0.298 nan 8.270 nan 0.000 0.463 122 E N 1.434 121.606 120.200 -0.046 0.000 2.292 122 E HA 0.114 4.466 4.350 0.003 0.000 0.258 122 E C -0.273 176.311 176.600 -0.026 0.000 1.115 122 E CA -0.761 55.614 56.400 -0.042 0.000 0.929 122 E CB 0.821 30.503 29.700 -0.029 0.000 1.161 122 E HN 0.406 nan 8.360 nan 0.000 0.453 123 E N 0.170 120.359 120.200 -0.018 0.000 2.694 123 E HA -0.224 4.128 4.350 0.003 0.000 0.272 123 E C 0.181 176.795 176.600 0.024 0.000 1.040 123 E CA -0.046 56.355 56.400 0.003 0.000 0.809 123 E CB -0.999 28.704 29.700 0.005 0.000 1.389 123 E HN 0.396 nan 8.360 nan 0.000 0.413 124 N N -0.422 118.293 118.700 0.026 0.000 2.388 124 N HA -0.036 4.706 4.740 0.003 0.000 0.176 124 N C 1.207 176.819 175.510 0.170 0.000 1.062 124 N CA 1.095 54.205 53.050 0.100 0.000 0.895 124 N CB 0.204 38.734 38.487 0.073 0.000 1.018 124 N HN 0.357 nan 8.380 nan 0.000 0.456 125 S N 0.340 116.112 115.700 0.121 0.000 2.647 125 S HA -0.324 4.148 4.470 0.003 0.000 0.292 125 S C 1.112 175.830 174.600 0.197 0.000 1.347 125 S CA 1.837 60.116 58.200 0.131 0.000 1.301 125 S CB -1.459 61.786 63.200 0.075 0.000 1.620 125 S HN 0.539 nan 8.310 nan 0.000 0.774 126 E N -0.037 120.322 120.200 0.265 0.000 2.385 126 E HA 0.147 4.499 4.350 0.003 0.000 0.194 126 E C 1.168 177.875 176.600 0.180 0.000 1.013 126 E CA 0.663 57.167 56.400 0.173 0.000 0.866 126 E CB -0.170 29.560 29.700 0.051 0.000 0.832 126 E HN 0.732 nan 8.360 nan 0.000 0.500 127 F N 0.312 120.298 119.950 0.060 0.000 2.269 127 F HA -0.150 4.379 4.527 0.003 0.000 0.301 127 F C 2.258 178.109 175.800 0.085 0.000 1.082 127 F CA 1.239 59.275 58.000 0.060 0.000 1.360 127 F CB -0.804 38.228 39.000 0.053 0.000 1.041 127 F HN 0.174 nan 8.300 nan 0.000 0.512 128 H N 0.146 119.336 119.070 0.200 0.000 2.394 128 H HA -0.147 4.411 4.556 0.003 0.000 0.297 128 H C 2.395 177.776 175.328 0.088 0.000 1.113 128 H CA 1.536 57.656 56.048 0.120 0.000 1.277 128 H CB -0.713 29.101 29.762 0.086 0.000 1.370 128 H HN 0.219 nan 8.280 nan 0.000 0.506 129 G N 0.327 109.108 108.800 -0.031 0.000 2.511 129 G HA2 -0.280 3.682 3.960 0.003 0.000 0.216 129 G HA3 -0.280 3.682 3.960 0.003 0.000 0.216 129 G C 1.747 176.591 174.900 -0.092 0.000 1.218 129 G CA 1.016 46.049 45.100 -0.113 0.000 0.788 129 G HN 0.485 nan 8.290 nan 0.000 0.560 130 I N 0.252 120.801 120.570 -0.035 0.000 2.353 130 I HA 0.034 4.206 4.170 0.003 0.000 0.248 130 I C 2.414 178.571 176.117 0.066 0.000 1.119 130 I CA 0.505 61.811 61.300 0.010 0.000 1.417 130 I CB -0.286 37.706 38.000 -0.014 0.000 1.078 130 I HN 0.156 nan 8.210 nan 0.000 0.421 131 L N 0.258 121.522 121.223 0.067 0.000 1.978 131 L HA -0.284 4.058 4.340 0.003 0.000 0.218 131 L C 2.448 179.347 176.870 0.048 0.000 1.075 131 L CA 2.717 57.610 54.840 0.087 0.000 0.767 131 L CB -1.453 40.686 42.059 0.133 0.000 0.890 131 L HN 0.297 nan 8.230 nan 0.000 0.434 132 T N -1.626 112.915 114.554 -0.021 0.000 2.737 132 T HA -0.306 4.045 4.350 0.003 0.000 0.269 132 T C 1.797 176.516 174.700 0.030 0.000 1.040 132 T CA 1.778 63.860 62.100 -0.029 0.000 1.142 132 T CB -0.616 68.159 68.868 -0.154 0.000 0.861 132 T HN 0.621 nan 8.240 nan 0.000 0.456 133 H N 0.497 119.539 119.070 -0.047 0.000 2.457 133 H HA -0.012 4.546 4.556 0.003 0.000 0.297 133 H C 1.738 177.066 175.328 -0.001 0.000 1.092 133 H CA 1.085 57.118 56.048 -0.025 0.000 1.309 133 H CB -0.371 29.373 29.762 -0.030 0.000 1.382 133 H HN 0.183 nan 8.280 nan 0.000 0.535 134 L N 0.343 121.537 121.223 -0.049 0.000 2.049 134 L HA -0.042 4.300 4.340 0.003 0.000 0.203 134 L C 2.586 179.420 176.870 -0.060 0.000 1.074 134 L CA 1.912 56.707 54.840 -0.076 0.000 0.749 134 L CB -1.003 41.063 42.059 0.012 0.000 0.907 134 L HN 0.359 nan 8.230 nan 0.000 0.439 135 E N -0.837 119.355 120.200 -0.014 0.000 2.114 135 E HA -0.284 4.068 4.350 0.003 0.000 0.199 135 E C 2.132 178.724 176.600 -0.013 0.000 1.008 135 E CA 1.354 57.756 56.400 0.003 0.000 0.810 135 E CB 0.138 29.853 29.700 0.025 0.000 0.739 135 E HN 0.436 nan 8.360 nan 0.000 0.456 136 Q N 0.127 119.903 119.800 -0.039 0.000 1.965 136 Q HA -0.156 4.186 4.340 0.003 0.000 0.200 136 Q C 2.374 178.328 176.000 -0.077 0.000 0.981 136 Q CA 0.851 56.628 55.803 -0.044 0.000 0.834 136 Q CB -0.695 28.021 28.738 -0.035 0.000 0.900 136 Q HN 0.311 nan 8.270 nan 0.000 0.426 137 L N 1.043 122.157 121.223 -0.181 0.000 2.129 137 L HA -0.165 4.177 4.340 0.003 0.000 0.212 137 L C 2.014 178.839 176.870 -0.076 0.000 1.087 137 L CA 1.389 56.126 54.840 -0.171 0.000 0.757 137 L CB -0.575 41.310 42.059 -0.290 0.000 0.896 137 L HN 0.165 nan 8.230 nan 0.000 0.434 138 I N -0.997 119.542 120.570 -0.053 0.000 2.130 138 I HA -0.287 3.885 4.170 0.003 0.000 0.234 138 I C 2.466 178.601 176.117 0.029 0.000 1.067 138 I CA 1.169 62.463 61.300 -0.010 0.000 1.339 138 I CB -0.501 37.501 38.000 0.005 0.000 1.073 138 I HN 0.140 nan 8.210 nan 0.000 0.405 139 K N 0.525 120.945 120.400 0.034 0.000 2.052 139 K HA -0.307 4.015 4.320 0.003 0.000 0.215 139 K C 2.302 178.939 176.600 0.061 0.000 1.053 139 K CA 1.969 58.290 56.287 0.056 0.000 0.934 139 K CB -0.378 32.147 32.500 0.041 0.000 0.717 139 K HN 0.232 nan 8.250 nan 0.000 0.450 140 R N 0.640 121.165 120.500 0.041 0.000 2.094 140 R HA -0.156 4.186 4.340 0.003 0.000 0.239 140 R C 2.401 178.745 176.300 0.074 0.000 1.137 140 R CA 2.116 58.244 56.100 0.046 0.000 0.943 140 R CB -0.242 30.075 30.300 0.029 0.000 0.850 140 R HN 0.079 nan 8.270 nan 0.000 0.433 141 S N 0.595 116.346 115.700 0.084 0.000 2.353 141 S HA -0.153 4.318 4.470 0.003 0.000 0.222 141 S C 1.654 176.352 174.600 0.162 0.000 1.035 141 S CA 1.566 59.865 58.200 0.165 0.000 1.025 141 S CB -0.208 63.048 63.200 0.094 0.000 0.902 141 S HN 0.439 nan 8.310 nan 0.000 0.440 142 E N 1.199 121.477 120.200 0.130 0.000 2.070 142 E HA -0.193 4.159 4.350 0.003 0.000 0.197 142 E C 2.382 179.108 176.600 0.209 0.000 1.004 142 E CA 1.152 57.659 56.400 0.179 0.000 0.805 142 E CB -0.330 29.534 29.700 0.274 0.000 0.744 142 E HN 0.519 nan 8.360 nan 0.000 0.451 143 A N 1.433 124.338 122.820 0.141 0.000 1.948 143 A HA -0.277 4.045 4.320 0.003 0.000 0.220 143 A C 2.037 179.669 177.584 0.080 0.000 1.177 143 A CA 1.611 53.705 52.037 0.096 0.000 0.636 143 A CB -0.520 18.518 19.000 0.064 0.000 0.815 143 A HN 0.235 nan 8.150 nan 0.000 0.449 144 Q N -0.798 119.036 119.800 0.058 0.000 2.297 144 Q HA 0.026 4.368 4.340 0.003 0.000 0.204 144 Q C 1.927 177.924 176.000 -0.005 0.000 0.962 144 Q CA 0.776 56.580 55.803 0.001 0.000 0.879 144 Q CB -0.201 28.498 28.738 -0.065 0.000 0.947 144 Q HN 0.701 nan 8.270 nan 0.000 0.462 145 L N -0.126 121.117 121.223 0.034 0.000 2.044 145 L HA -0.146 4.196 4.340 0.003 0.000 0.205 145 L C 2.402 179.416 176.870 0.240 0.000 1.075 145 L CA 1.037 55.923 54.840 0.076 0.000 0.747 145 L CB -0.257 41.803 42.059 0.002 0.000 0.903 145 L HN 0.150 nan 8.230 nan 0.000 0.435 146 R N -0.525 120.105 120.500 0.217 0.000 2.096 146 R HA -0.170 4.172 4.340 0.003 0.000 0.240 146 R C 2.193 178.611 176.300 0.197 0.000 1.139 146 R CA 1.533 57.716 56.100 0.139 0.000 0.952 146 R CB -0.713 29.591 30.300 0.006 0.000 0.854 146 R HN 0.183 nan 8.270 nan 0.000 0.436 147 V N 0.216 120.213 119.914 0.139 0.000 2.233 147 V HA -0.298 3.824 4.120 0.003 0.000 0.247 147 V C 2.006 178.192 176.094 0.153 0.000 1.050 147 V CA 1.923 64.291 62.300 0.114 0.000 1.010 147 V CB -0.708 31.160 31.823 0.076 0.000 0.637 147 V HN 0.276 nan 8.190 nan 0.000 0.444 148 Y N 0.026 120.340 120.300 0.023 0.000 2.114 148 Y HA -0.318 4.233 4.550 0.003 0.000 0.282 148 Y C 2.288 178.241 175.900 0.088 0.000 1.165 148 Y CA 1.675 59.779 58.100 0.008 0.000 1.148 148 Y CB -0.693 37.732 38.460 -0.058 0.000 0.972 148 Y HN 0.253 nan 8.280 nan 0.000 0.504 149 F N 0.418 120.398 119.950 0.051 0.000 2.025 149 F HA -0.323 4.205 4.527 0.003 0.000 0.297 149 F C 2.286 178.051 175.800 -0.058 0.000 1.132 149 F CA 2.187 60.183 58.000 -0.008 0.000 1.191 149 F CB -0.968 38.071 39.000 0.066 0.000 0.963 149 F HN 0.042 nan 8.300 nan 0.000 0.481 150 I N -0.715 119.841 120.570 -0.023 0.000 2.208 150 I HA -0.364 3.808 4.170 0.003 0.000 0.245 150 I C 2.723 178.754 176.117 -0.144 0.000 1.097 150 I CA 1.594 62.817 61.300 -0.128 0.000 1.363 150 I CB -1.035 36.955 38.000 -0.016 0.000 1.051 150 I HN 0.268 nan 8.210 nan 0.000 0.413 151 S N 1.432 117.063 115.700 -0.115 0.000 2.365 151 S HA -0.203 4.269 4.470 0.003 0.000 0.225 151 S C 2.040 176.528 174.600 -0.187 0.000 1.039 151 S CA 1.588 59.709 58.200 -0.131 0.000 1.033 151 S CB -0.379 62.744 63.200 -0.129 0.000 0.887 151 S HN 0.354 nan 8.310 nan 0.000 0.447 152 I N 1.342 121.742 120.570 -0.284 0.000 2.099 152 I HA -0.210 3.962 4.170 0.003 0.000 0.239 152 I C 2.367 178.435 176.117 -0.083 0.000 1.066 152 I CA 1.405 62.561 61.300 -0.240 0.000 1.324 152 I CB -0.588 37.233 38.000 -0.298 0.000 1.037 152 I HN 0.300 nan 8.210 nan 0.000 0.401 153 L N 0.687 121.817 121.223 -0.154 0.000 2.137 153 L HA -0.258 4.084 4.340 0.003 0.000 0.213 153 L C 1.906 178.809 176.870 0.056 0.000 1.085 153 L CA 1.345 56.198 54.840 0.022 0.000 0.760 153 L CB -0.710 41.227 42.059 -0.204 0.000 0.893 153 L HN 0.418 nan 8.230 nan 0.000 0.434 154 N N -0.557 118.112 118.700 -0.052 0.000 2.398 154 N HA -0.048 4.694 4.740 0.003 0.000 0.188 154 N C 1.722 177.181 175.510 -0.085 0.000 1.122 154 N CA 0.907 53.919 53.050 -0.063 0.000 0.866 154 N CB 0.191 38.642 38.487 -0.061 0.000 0.970 154 N HN 0.338 nan 8.380 nan 0.000 0.462 155 S N 0.339 115.977 115.700 -0.103 0.000 2.584 155 S HA 0.006 4.477 4.470 0.003 0.000 0.240 155 S C 0.830 175.338 174.600 -0.153 0.000 0.975 155 S CA 0.369 58.499 58.200 -0.116 0.000 0.949 155 S CB -0.507 62.628 63.200 -0.109 0.000 0.761 155 S HN 0.222 nan 8.310 nan 0.000 0.536 156 I N 0.870 121.327 120.570 -0.188 0.000 2.862 156 I HA 0.331 4.503 4.170 0.003 0.000 0.285 156 I C -0.542 175.545 176.117 -0.050 0.000 1.339 156 I CA -0.881 60.318 61.300 -0.169 0.000 1.002 156 I CB 0.780 38.572 38.000 -0.346 0.000 1.618 156 I HN -0.131 nan 8.210 nan 0.000 0.593 157 K N 3.903 124.295 120.400 -0.013 0.000 2.527 157 K HA 0.103 4.425 4.320 0.003 0.000 0.278 157 K C -2.212 174.443 176.600 0.092 0.000 0.981 157 K CA -0.742 55.559 56.287 0.023 0.000 1.009 157 K CB -0.039 32.476 32.500 0.025 0.000 0.895 157 K HN 0.104 nan 8.250 nan 0.000 0.493 158 P HA -0.039 nan 4.420 nan 0.000 0.266 158 P C -0.963 176.393 177.300 0.093 0.000 1.186 158 P CA 0.380 63.462 63.100 -0.029 0.000 0.767 158 P CB 0.251 31.942 31.700 -0.015 0.000 0.820 159 F N -1.321 118.658 119.950 0.048 0.000 2.662 159 F HA 0.524 5.053 4.527 0.003 0.000 0.312 159 F C -0.817 174.776 175.800 -0.346 0.000 1.113 159 F CA -1.818 56.093 58.000 -0.147 0.000 0.951 159 F CB 0.696 39.606 39.000 -0.150 0.000 1.344 159 F HN 0.071 nan 8.300 nan 0.000 0.462 160 D N 2.880 122.989 120.400 -0.484 0.000 2.325 160 D HA 0.342 4.984 4.640 0.003 0.000 0.251 160 D C -1.669 174.642 176.300 0.019 0.000 1.196 160 D CA -2.152 51.480 54.000 -0.612 0.000 0.866 160 D CB 1.340 41.688 40.800 -0.754 0.000 1.101 160 D HN 0.349 nan 8.370 nan 0.000 0.476 161 P HA -0.090 nan 4.420 nan 0.000 0.240 161 P C 1.131 178.527 177.300 0.161 0.000 1.190 161 P CA 0.242 63.490 63.100 0.246 0.000 0.781 161 P CB 0.434 32.247 31.700 0.188 0.000 0.931 162 Q N 0.496 120.323 119.800 0.046 0.000 2.268 162 Q HA -0.189 4.153 4.340 0.003 0.000 0.213 162 Q C 1.834 177.843 176.000 0.015 0.000 0.995 162 Q CA 1.641 57.440 55.803 -0.006 0.000 0.901 162 Q CB -0.923 27.743 28.738 -0.120 0.000 0.921 162 Q HN 0.155 nan 8.270 nan 0.000 0.421 163 I N -0.015 120.568 120.570 0.021 0.000 2.400 163 I HA -0.121 4.051 4.170 0.003 0.000 0.248 163 I C 1.213 177.353 176.117 0.038 0.000 1.109 163 I CA 0.949 62.257 61.300 0.013 0.000 1.425 163 I CB -1.230 36.762 38.000 -0.015 0.000 1.094 163 I HN 0.256 nan 8.210 nan 0.000 0.425 164 N N 0.897 119.656 118.700 0.098 0.000 2.430 164 N HA -0.138 4.603 4.740 0.003 0.000 0.186 164 N C 1.585 177.121 175.510 0.043 0.000 1.032 164 N CA 0.965 54.077 53.050 0.103 0.000 0.893 164 N CB -0.027 38.656 38.487 0.326 0.000 0.957 164 N HN 0.244 nan 8.380 nan 0.000 0.442 165 I N 0.094 120.705 120.570 0.068 0.000 2.364 165 I HA -0.063 4.109 4.170 0.003 0.000 0.241 165 I C 1.912 178.042 176.117 0.021 0.000 1.082 165 I CA 1.068 62.391 61.300 0.040 0.000 1.401 165 I CB -1.485 36.558 38.000 0.073 0.000 1.126 165 I HN 0.077 nan 8.210 nan 0.000 0.429 166 T N 2.042 116.611 114.554 0.026 0.000 2.607 166 T HA -0.153 4.199 4.350 0.003 0.000 0.267 166 T C 1.394 176.098 174.700 0.006 0.000 1.049 166 T CA 1.340 63.451 62.100 0.018 0.000 1.162 166 T CB -0.155 68.723 68.868 0.016 0.000 0.863 166 T HN 0.089 nan 8.240 nan 0.000 0.424 167 K N 1.831 122.230 120.400 -0.002 0.000 2.596 167 K HA 0.258 4.580 4.320 0.003 0.000 0.211 167 K C 0.415 177.001 176.600 -0.024 0.000 1.046 167 K CA -0.100 56.179 56.287 -0.012 0.000 1.202 167 K CB -0.301 32.190 32.500 -0.015 0.000 0.925 167 K HN 0.452 nan 8.250 nan 0.000 0.486 171 F N 0.591 120.482 119.950 -0.098 0.000 2.382 171 F HA 0.361 4.889 4.527 0.003 0.000 0.331 171 F C -1.446 174.322 175.800 -0.052 0.000 1.121 171 F CA -1.820 56.126 58.000 -0.091 0.000 1.183 171 F CB 0.824 39.812 39.000 -0.020 0.000 1.207 171 F HN 0.001 nan 8.300 nan 0.000 0.555 172 P HA 0.007 nan 4.420 nan 0.000 0.269 172 P C -1.610 175.801 177.300 0.186 0.000 1.209 172 P CA 0.265 63.367 63.100 0.003 0.000 0.776 172 P CB 0.409 31.995 31.700 -0.191 0.000 0.876 173 Y N 1.249 121.558 120.300 0.015 0.000 2.553 173 Y HA 0.409 4.961 4.550 0.003 0.000 0.347 173 Y C -0.651 175.279 175.900 0.051 0.000 1.019 173 Y CA -1.126 57.028 58.100 0.090 0.000 1.032 173 Y CB 1.070 39.609 38.460 0.133 0.000 1.284 173 Y HN 0.283 nan 8.280 nan 0.000 0.466 174 Y N 2.956 123.044 120.300 -0.352 0.000 2.620 174 Y HA 0.048 4.600 4.550 0.003 0.000 0.330 174 Y C 0.879 176.805 175.900 0.043 0.000 1.186 174 Y CA 0.172 58.164 58.100 -0.181 0.000 1.467 174 Y CB 0.182 38.463 38.460 -0.299 0.000 1.262 174 Y HN 0.498 nan 8.280 nan 0.000 0.550 175 E N 2.329 122.632 120.200 0.172 0.000 2.428 175 E HA -0.095 4.257 4.350 0.003 0.000 0.257 175 E C 0.393 177.099 176.600 0.177 0.000 1.197 175 E CA -0.213 56.283 56.400 0.160 0.000 0.974 175 E CB 0.547 30.302 29.700 0.092 0.000 0.976 175 E HN 0.670 nan 8.360 nan 0.000 0.463 176 D N 0.973 121.463 120.400 0.149 0.000 2.088 176 D HA -0.236 4.405 4.640 0.003 0.000 0.191 176 D C 1.802 178.174 176.300 0.121 0.000 0.992 176 D CA 1.349 55.432 54.000 0.138 0.000 0.831 176 D CB -0.265 40.601 40.800 0.109 0.000 0.973 176 D HN 0.509 nan 8.370 nan 0.000 0.447 177 Q N 0.636 120.497 119.800 0.101 0.000 2.197 177 Q HA -0.264 4.078 4.340 0.003 0.000 0.211 177 Q C 2.091 178.151 176.000 0.100 0.000 0.993 177 Q CA 1.610 57.470 55.803 0.095 0.000 0.883 177 Q CB 0.015 28.799 28.738 0.076 0.000 0.916 177 Q HN 0.390 nan 8.270 nan 0.000 0.418 178 Q N -0.085 119.774 119.800 0.098 0.000 2.050 178 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 178 Q C 2.313 178.362 176.000 0.081 0.000 0.980 178 Q CA 1.470 57.326 55.803 0.089 0.000 0.840 178 Q CB -0.098 28.715 28.738 0.124 0.000 0.898 178 Q HN 0.432 nan 8.270 nan 0.000 0.424 179 L N 0.087 121.363 121.223 0.088 0.000 2.012 179 L HA -0.184 4.158 4.340 0.003 0.000 0.210 179 L C 2.469 179.406 176.870 0.113 0.000 1.073 179 L CA 1.316 56.195 54.840 0.065 0.000 0.748 179 L CB -1.065 41.053 42.059 0.099 0.000 0.891 179 L HN 0.363 nan 8.230 nan 0.000 0.431 180 G N -0.341 108.541 108.800 0.138 0.000 2.529 180 G HA2 -0.357 3.605 3.960 0.003 0.000 0.219 180 G HA3 -0.357 3.605 3.960 0.003 0.000 0.219 180 G C 1.719 176.769 174.900 0.249 0.000 1.177 180 G CA 1.206 46.416 45.100 0.182 0.000 0.773 180 G HN 0.508 nan 8.290 nan 0.000 0.573 181 A N 0.679 123.629 122.820 0.217 0.000 1.841 181 A HA -0.014 4.308 4.320 0.003 0.000 0.216 181 A C 2.510 180.287 177.584 0.322 0.000 1.199 181 A CA 1.695 53.884 52.037 0.254 0.000 0.621 181 A CB -0.712 18.398 19.000 0.183 0.000 0.835 181 A HN 0.375 nan 8.150 nan 0.000 0.445 182 L N -0.482 120.898 121.223 0.262 0.000 1.997 182 L HA -0.276 4.066 4.340 0.003 0.000 0.216 182 L C 2.953 180.024 176.870 0.335 0.000 1.074 182 L CA 1.893 56.967 54.840 0.390 0.000 0.763 182 L CB -0.657 41.501 42.059 0.165 0.000 0.890 182 L HN 0.549 nan 8.230 nan 0.000 0.434 183 S N -0.755 115.064 115.700 0.198 0.000 2.365 183 S HA -0.259 4.213 4.470 0.003 0.000 0.225 183 S C 1.801 176.480 174.600 0.132 0.000 1.039 183 S CA 1.445 59.700 58.200 0.092 0.000 1.033 183 S CB -0.484 62.761 63.200 0.076 0.000 0.887 183 S HN 0.535 nan 8.310 nan 0.000 0.447 184 W N 1.949 123.292 121.300 0.073 0.000 2.311 184 W HA -0.174 4.488 4.660 0.003 0.000 0.326 184 W C 1.973 178.541 176.519 0.081 0.000 1.239 184 W CA 1.730 59.126 57.345 0.084 0.000 1.258 184 W CB -1.151 28.368 29.460 0.098 0.000 1.165 184 W HN 0.394 nan 8.180 nan 0.000 0.466 185 I N 0.550 121.422 120.570 0.504 0.000 2.315 185 I HA -0.376 3.796 4.170 0.003 0.000 0.251 185 I C 2.650 178.844 176.117 0.127 0.000 1.125 185 I CA 1.199 62.668 61.300 0.281 0.000 1.392 185 I CB -0.854 37.263 38.000 0.194 0.000 1.065 185 I HN -0.012 nan 8.210 nan 0.000 0.424 186 L N 0.224 121.461 121.223 0.023 0.000 2.017 186 L HA -0.261 4.081 4.340 0.003 0.000 0.208 186 L C 2.511 179.414 176.870 0.054 0.000 1.073 186 L CA 1.643 56.458 54.840 -0.041 0.000 0.745 186 L CB -0.652 41.345 42.059 -0.104 0.000 0.894 186 L HN 0.385 nan 8.230 nan 0.000 0.432 187 D N -0.550 119.848 120.400 -0.003 0.000 2.092 187 D HA -0.304 4.338 4.640 0.003 0.000 0.193 187 D C 2.094 178.408 176.300 0.024 0.000 0.994 187 D CA 1.548 55.538 54.000 -0.016 0.000 0.828 187 D CB -0.141 40.568 40.800 -0.152 0.000 0.963 187 D HN 0.328 nan 8.370 nan 0.000 0.450 188 Y N 0.084 120.331 120.300 -0.089 0.000 2.102 188 Y HA -0.309 4.243 4.550 0.003 0.000 0.280 188 Y C 2.129 177.870 175.900 -0.264 0.000 1.178 188 Y CA 2.178 60.188 58.100 -0.149 0.000 1.146 188 Y CB -0.607 37.726 38.460 -0.211 0.000 0.968 188 Y HN -0.034 nan 8.280 nan 0.000 0.504 189 F N -1.636 118.373 119.950 0.098 0.000 2.147 189 F HA -0.131 4.398 4.527 0.003 0.000 0.291 189 F C 2.584 178.321 175.800 -0.106 0.000 1.093 189 F CA 1.286 59.257 58.000 -0.048 0.000 1.263 189 F CB -0.765 38.162 39.000 -0.122 0.000 1.036 189 F HN 0.036 nan 8.300 nan 0.000 0.481 190 H N -0.300 118.845 119.070 0.124 0.000 2.492 190 H HA -0.091 4.466 4.556 0.003 0.000 0.296 190 H C 2.167 177.552 175.328 0.096 0.000 1.095 190 H CA 1.286 57.383 56.048 0.082 0.000 1.281 190 H CB -0.721 29.020 29.762 -0.035 0.000 1.374 190 H HN 0.314 nan 8.280 nan 0.000 0.545 191 G N -0.348 108.533 108.800 0.134 0.000 3.181 191 G HA2 -0.083 3.879 3.960 0.003 0.000 0.219 191 G HA3 -0.083 3.879 3.960 0.003 0.000 0.219 191 G C 0.889 175.771 174.900 -0.029 0.000 1.182 191 G CA -0.144 44.983 45.100 0.044 0.000 0.791 191 G HN 0.289 nan 8.290 nan 0.000 0.537 192 N N 0.475 119.166 118.700 -0.015 0.000 2.240 192 N HA 0.016 4.758 4.740 0.003 0.000 0.240 192 N C 1.014 176.543 175.510 0.031 0.000 1.277 192 N CA 0.711 53.743 53.050 -0.031 0.000 0.873 192 N CB 0.772 39.202 38.487 -0.096 0.000 1.222 192 N HN 0.304 nan 8.380 nan 0.000 0.507 193 S N 0.706 116.443 115.700 0.061 0.000 3.533 193 S HA -0.254 4.218 4.470 0.003 0.000 0.347 193 S C 0.367 175.004 174.600 0.062 0.000 1.101 193 S CA 1.649 59.892 58.200 0.071 0.000 1.009 193 S CB -2.321 60.910 63.200 0.051 0.000 0.916 193 S HN 0.758 nan 8.310 nan 0.000 0.496 194 E N -1.565 118.673 120.200 0.063 0.000 3.067 194 E HA 0.428 4.780 4.350 0.003 0.000 0.188 194 E C 1.098 177.681 176.600 -0.027 0.000 0.964 194 E CA -0.201 56.222 56.400 0.039 0.000 1.286 194 E CB 0.017 29.760 29.700 0.071 0.000 1.051 194 E HN 0.399 nan 8.360 nan 0.000 0.465 195 G N 1.454 110.204 108.800 -0.084 0.000 2.813 195 G HA2 -0.183 3.779 3.960 0.003 0.000 0.209 195 G HA3 -0.183 3.779 3.960 0.003 0.000 0.209 195 G C 1.529 176.244 174.900 -0.307 0.000 1.150 195 G CA 0.633 45.497 45.100 -0.392 0.000 0.785 195 G HN 0.343 nan 8.290 nan 0.000 0.535 196 S N 0.135 115.786 115.700 -0.082 0.000 2.493 196 S HA -0.004 4.468 4.470 0.003 0.000 0.243 196 S C 2.003 176.577 174.600 -0.043 0.000 0.991 196 S CA 0.703 58.905 58.200 0.003 0.000 0.957 196 S CB -0.247 62.976 63.200 0.038 0.000 0.756 196 S HN 0.406 nan 8.310 nan 0.000 0.521 197 I N -0.059 120.434 120.570 -0.128 0.000 2.512 197 I HA 0.151 4.323 4.170 0.003 0.000 0.247 197 I C 2.210 178.213 176.117 -0.191 0.000 1.094 197 I CA 0.324 61.535 61.300 -0.149 0.000 1.427 197 I CB -0.306 37.572 38.000 -0.205 0.000 1.149 197 I HN 0.228 nan 8.210 nan 0.000 0.438 198 I N 1.282 121.645 120.570 -0.344 0.000 2.530 198 I HA -0.310 3.862 4.170 0.003 0.000 0.257 198 I C 2.402 178.461 176.117 -0.096 0.000 1.179 198 I CA 1.606 62.687 61.300 -0.364 0.000 1.440 198 I CB -0.320 37.339 38.000 -0.568 0.000 1.087 198 I HN 0.264 nan 8.210 nan 0.000 0.440 199 Q N 0.244 120.014 119.800 -0.051 0.000 1.994 199 Q HA -0.200 4.142 4.340 0.003 0.000 0.198 199 Q C 1.933 177.984 176.000 0.085 0.000 0.976 199 Q CA 2.003 57.870 55.803 0.106 0.000 0.828 199 Q CB -0.182 28.648 28.738 0.153 0.000 0.894 199 Q HN 0.453 nan 8.270 nan 0.000 0.432 200 D N 0.350 120.771 120.400 0.035 0.000 2.149 200 D HA -0.210 4.432 4.640 0.003 0.000 0.194 200 D C 1.924 178.244 176.300 0.033 0.000 1.001 200 D CA 1.684 55.697 54.000 0.022 0.000 0.849 200 D CB -0.187 40.613 40.800 0.001 0.000 0.939 200 D HN 0.409 nan 8.370 nan 0.000 0.449 201 I N 0.487 121.087 120.570 0.050 0.000 2.113 201 I HA -0.248 3.924 4.170 0.003 0.000 0.238 201 I C 2.525 178.713 176.117 0.117 0.000 1.070 201 I CA 0.453 61.805 61.300 0.086 0.000 1.332 201 I CB -0.421 37.666 38.000 0.145 0.000 1.044 201 I HN 0.005 nan 8.210 nan 0.000 0.402 202 L N 1.038 122.403 121.223 0.236 0.000 2.064 202 L HA -0.225 4.116 4.340 0.003 0.000 0.216 202 L C 2.337 179.250 176.870 0.072 0.000 1.077 202 L CA 1.993 56.954 54.840 0.202 0.000 0.766 202 L CB -0.712 41.547 42.059 0.332 0.000 0.890 202 L HN 0.039 nan 8.230 nan 0.000 0.435 203 V N -0.181 119.772 119.914 0.065 0.000 2.323 203 V HA -0.097 4.025 4.120 0.003 0.000 0.244 203 V C 2.626 178.716 176.094 -0.006 0.000 1.041 203 V CA 1.515 63.825 62.300 0.016 0.000 1.025 203 V CB -1.575 30.247 31.823 -0.002 0.000 0.656 203 V HN 0.618 nan 8.190 nan 0.000 0.451 204 G N -0.270 108.529 108.800 -0.001 0.000 2.586 204 G HA2 -0.339 3.622 3.960 0.003 0.000 0.218 204 G HA3 -0.339 3.622 3.960 0.003 0.000 0.218 204 G C 1.417 176.300 174.900 -0.028 0.000 1.216 204 G CA 1.352 46.443 45.100 -0.015 0.000 0.786 204 G HN 0.472 nan 8.290 nan 0.000 0.583 205 E N 0.099 120.282 120.200 -0.028 0.000 2.026 205 E HA -0.142 4.210 4.350 0.003 0.000 0.206 205 E C 2.804 179.375 176.600 -0.047 0.000 1.028 205 E CA 0.977 57.349 56.400 -0.046 0.000 0.845 205 E CB -0.202 29.456 29.700 -0.069 0.000 0.772 205 E HN 0.097 nan 8.360 nan 0.000 0.462 206 R N 0.234 120.711 120.500 -0.038 0.000 2.162 206 R HA -0.200 4.142 4.340 0.003 0.000 0.245 206 R C 2.578 178.843 176.300 -0.058 0.000 1.129 206 R CA 1.971 58.057 56.100 -0.024 0.000 0.940 206 R CB -1.687 28.607 30.300 -0.011 0.000 0.875 206 R HN 0.432 nan 8.270 nan 0.000 0.437 207 S N 0.704 116.368 115.700 -0.061 0.000 2.368 207 S HA -0.119 4.352 4.470 0.003 0.000 0.225 207 S C 1.866 176.401 174.600 -0.108 0.000 1.030 207 S CA 1.199 59.348 58.200 -0.086 0.000 0.999 207 S CB -0.193 62.969 63.200 -0.064 0.000 0.844 207 S HN 0.310 nan 8.310 nan 0.000 0.459 208 K N 1.218 121.566 120.400 -0.087 0.000 2.032 208 K HA -0.023 4.299 4.320 0.003 0.000 0.209 208 K C 2.148 178.674 176.600 -0.124 0.000 1.048 208 K CA 1.606 57.838 56.287 -0.091 0.000 0.927 208 K CB -0.609 31.850 32.500 -0.069 0.000 0.712 208 K HN 0.350 nan 8.250 nan 0.000 0.441 209 L N 0.764 121.913 121.223 -0.124 0.000 1.961 209 L HA -0.213 4.129 4.340 0.003 0.000 0.210 209 L C 2.363 179.073 176.870 -0.267 0.000 1.072 209 L CA 1.375 56.123 54.840 -0.154 0.000 0.749 209 L CB -0.577 41.419 42.059 -0.104 0.000 0.889 209 L HN 0.138 nan 8.230 nan 0.000 0.432 210 I N -0.849 119.525 120.570 -0.327 0.000 2.185 210 I HA -0.344 3.827 4.170 0.003 0.000 0.246 210 I C 2.502 178.279 176.117 -0.566 0.000 1.088 210 I CA 1.039 61.955 61.300 -0.639 0.000 1.347 210 I CB -0.539 37.112 38.000 -0.582 0.000 1.041 210 I HN 0.242 nan 8.210 nan 0.000 0.415 211 L N 1.000 122.025 121.223 -0.330 0.000 2.013 211 L HA -0.236 4.106 4.340 0.003 0.000 0.212 211 L C 2.548 179.285 176.870 -0.222 0.000 1.073 211 L CA 2.022 56.726 54.840 -0.228 0.000 0.753 211 L CB -1.051 40.922 42.059 -0.143 0.000 0.890 211 L HN 0.294 nan 8.230 nan 0.000 0.432 212 K N -1.294 118.972 120.400 -0.225 0.000 2.057 212 K HA -0.129 4.193 4.320 0.003 0.000 0.207 212 K C 1.328 177.775 176.600 -0.256 0.000 1.049 212 K CA 0.579 56.727 56.287 -0.231 0.000 0.931 212 K CB -0.082 32.307 32.500 -0.184 0.000 0.714 212 K HN 0.347 nan 8.250 nan 0.000 0.440 216 F N 1.156 121.117 119.950 0.018 0.000 2.234 216 F HA 0.102 4.631 4.527 0.003 0.000 0.296 216 F C 1.995 177.817 175.800 0.036 0.000 1.089 216 F CA 1.765 59.774 58.000 0.014 0.000 1.343 216 F CB -0.035 38.942 39.000 -0.037 0.000 1.040 216 F HN 0.166 nan 8.300 nan 0.000 0.498 217 L N -0.450 120.934 121.223 0.269 0.000 2.270 217 L HA -0.081 4.260 4.340 0.003 0.000 0.210 217 L C 2.301 179.404 176.870 0.387 0.000 1.104 217 L CA 0.773 55.777 54.840 0.274 0.000 0.804 217 L CB -0.685 41.566 42.059 0.320 0.000 0.937 217 L HN 0.168 nan 8.230 nan 0.000 0.450 218 E N 1.354 121.773 120.200 0.366 0.000 2.035 218 E HA -0.263 4.089 4.350 0.003 0.000 0.204 218 E C -0.503 176.169 176.600 0.118 0.000 1.025 218 E CA 2.161 58.651 56.400 0.149 0.000 0.835 218 E CB -0.783 28.969 29.700 0.085 0.000 0.764 218 E HN 0.239 nan 8.360 nan 0.000 0.457 219 P HA -0.183 nan 4.420 nan 0.000 0.216 219 P C 0.839 178.235 177.300 0.160 0.000 1.154 219 P CA 1.510 64.703 63.100 0.155 0.000 0.865 219 P CB -0.153 31.677 31.700 0.217 0.000 0.789 220 F N -0.733 119.239 119.950 0.038 0.000 2.407 220 F HA 0.061 4.590 4.527 0.003 0.000 0.299 220 F C 2.303 178.111 175.800 0.014 0.000 1.097 220 F CA 0.626 58.649 58.000 0.038 0.000 1.422 220 F CB -1.466 37.584 39.000 0.085 0.000 1.067 220 F HN -0.127 nan 8.300 nan 0.000 0.539 221 A N -0.218 122.708 122.820 0.178 0.000 2.216 221 A HA -0.093 4.229 4.320 0.003 0.000 0.214 221 A C 0.981 178.532 177.584 -0.055 0.000 1.160 221 A CA 0.603 52.662 52.037 0.038 0.000 0.725 221 A CB -0.726 18.174 19.000 -0.167 0.000 0.784 221 A HN 0.220 nan 8.150 nan 0.000 0.472 222 K N 0.442 120.797 120.400 -0.075 0.000 2.213 222 K HA 0.484 4.806 4.320 0.003 0.000 0.270 222 K C -0.257 176.244 176.600 -0.165 0.000 1.002 222 K CA -0.295 55.908 56.287 -0.139 0.000 0.868 222 K CB 1.841 34.257 32.500 -0.139 0.000 1.093 222 K HN 0.444 nan 8.250 nan 0.000 0.454 237 S N 0.633 116.425 115.700 0.154 0.000 2.437 237 S HA 0.799 5.271 4.470 0.003 0.000 0.305 237 S C 0.623 175.345 174.600 0.204 0.000 1.109 237 S CA -0.249 58.065 58.200 0.190 0.000 1.099 237 S CB 0.716 64.116 63.200 0.333 0.000 1.004 237 S HN 1.509 nan 8.310 nan 0.000 0.475 241 S N 0.498 116.336 115.700 0.230 0.000 2.387 241 S HA -0.138 4.334 4.470 0.003 0.000 0.230 241 S C 1.613 176.360 174.600 0.245 0.000 1.035 241 S CA 1.483 59.804 58.200 0.202 0.000 1.014 241 S CB -0.540 62.760 63.200 0.167 0.000 0.836 241 S HN 0.482 nan 8.310 nan 0.000 0.466 242 Y N 2.337 122.758 120.300 0.203 0.000 2.224 242 Y HA -0.191 4.361 4.550 0.003 0.000 0.289 242 Y C 2.515 178.607 175.900 0.320 0.000 1.146 242 Y CA 1.688 59.928 58.100 0.234 0.000 1.182 242 Y CB -0.592 37.980 38.460 0.187 0.000 0.983 242 Y HN 0.191 nan 8.280 nan 0.000 0.524 243 T N -0.611 114.201 114.554 0.430 0.000 2.735 243 T HA -0.135 4.216 4.350 0.003 0.000 0.256 243 T C 1.570 176.386 174.700 0.194 0.000 1.042 243 T CA 1.230 63.573 62.100 0.405 0.000 1.147 243 T CB -0.343 68.787 68.868 0.436 0.000 0.865 243 T HN 0.212 nan 8.240 nan 0.000 0.421 244 E N 1.764 122.065 120.200 0.168 0.000 2.136 244 E HA -0.239 4.113 4.350 0.003 0.000 0.208 244 E C 2.119 178.762 176.600 0.071 0.000 1.035 244 E CA 1.885 58.340 56.400 0.091 0.000 0.838 244 E CB -0.641 29.109 29.700 0.084 0.000 0.748 244 E HN 0.449 nan 8.360 nan 0.000 0.459 245 A N 0.076 122.979 122.820 0.138 0.000 1.877 245 A HA -0.159 4.163 4.320 0.003 0.000 0.216 245 A C 2.272 180.049 177.584 0.321 0.000 1.186 245 A CA 1.677 53.863 52.037 0.248 0.000 0.620 245 A CB -0.949 18.224 19.000 0.288 0.000 0.822 245 A HN 0.394 nan 8.150 nan 0.000 0.443 246 L N 0.023 121.376 121.223 0.216 0.000 2.012 246 L HA -0.168 4.174 4.340 0.003 0.000 0.210 246 L C 2.326 179.292 176.870 0.160 0.000 1.073 246 L CA 1.826 56.786 54.840 0.200 0.000 0.748 246 L CB -0.544 41.542 42.059 0.045 0.000 0.891 246 L HN 0.442 nan 8.230 nan 0.000 0.431 247 L N -0.595 120.668 121.223 0.067 0.000 1.956 247 L HA -0.185 4.157 4.340 0.003 0.000 0.216 247 L C 2.639 179.522 176.870 0.022 0.000 1.073 247 L CA 1.630 56.481 54.840 0.018 0.000 0.762 247 L CB -1.889 40.167 42.059 -0.006 0.000 0.889 247 L HN 0.461 nan 8.230 nan 0.000 0.433 248 G N -0.179 108.588 108.800 -0.055 0.000 2.599 248 G HA2 -0.328 3.634 3.960 0.003 0.000 0.219 248 G HA3 -0.328 3.634 3.960 0.003 0.000 0.219 248 G C 1.464 176.353 174.900 -0.019 0.000 1.193 248 G CA 1.270 46.236 45.100 -0.224 0.000 0.778 248 G HN 0.236 nan 8.290 nan 0.000 0.589 249 F N 0.745 120.864 119.950 0.281 0.000 2.095 249 F HA -0.075 4.454 4.527 0.003 0.000 0.298 249 F C 2.764 178.655 175.800 0.152 0.000 1.104 249 F CA 1.061 59.241 58.000 0.299 0.000 1.232 249 F CB -0.220 38.903 39.000 0.206 0.000 0.987 249 F HN 0.071 nan 8.300 nan 0.000 0.475 250 I N -0.261 120.470 120.570 0.269 0.000 2.335 250 I HA -0.361 3.810 4.170 0.003 0.000 0.251 250 I C 2.565 178.755 176.117 0.120 0.000 1.129 250 I CA 1.023 62.409 61.300 0.143 0.000 1.402 250 I CB -0.828 37.209 38.000 0.062 0.000 1.069 250 I HN 0.152 nan 8.210 nan 0.000 0.424 251 A N 1.548 124.429 122.820 0.101 0.000 1.825 251 A HA -0.232 4.090 4.320 0.003 0.000 0.214 251 A C 2.018 179.673 177.584 0.119 0.000 1.206 251 A CA 2.271 54.348 52.037 0.066 0.000 0.609 251 A CB -0.999 18.003 19.000 0.003 0.000 0.851 251 A HN 0.399 nan 8.150 nan 0.000 0.445 252 N N 0.297 119.102 118.700 0.176 0.000 2.184 252 N HA -0.159 4.583 4.740 0.003 0.000 0.190 252 N C 1.539 177.250 175.510 0.335 0.000 1.011 252 N CA 1.533 54.761 53.050 0.297 0.000 0.867 252 N CB -0.187 38.558 38.487 0.431 0.000 0.993 252 N HN 0.472 nan 8.380 nan 0.000 0.433 253 E N 0.708 121.066 120.200 0.264 0.000 2.072 253 E HA -0.150 4.202 4.350 0.003 0.000 0.191 253 E C 1.791 178.480 176.600 0.148 0.000 0.985 253 E CA 0.733 57.253 56.400 0.199 0.000 0.801 253 E CB -0.201 29.591 29.700 0.154 0.000 0.750 253 E HN 0.480 nan 8.360 nan 0.000 0.452 254 K N 0.944 121.418 120.400 0.122 0.000 1.978 254 K HA -0.140 4.181 4.320 0.003 0.000 0.214 254 K C 2.265 178.933 176.600 0.114 0.000 1.049 254 K CA 1.831 58.170 56.287 0.088 0.000 0.939 254 K CB -0.072 32.467 32.500 0.065 0.000 0.721 254 K HN -0.065 nan 8.250 nan 0.000 0.441 255 S N 1.658 117.438 115.700 0.133 0.000 2.414 255 S HA -0.254 4.218 4.470 0.003 0.000 0.238 255 S C 1.851 176.591 174.600 0.235 0.000 1.055 255 S CA 1.781 60.072 58.200 0.151 0.000 1.174 255 S CB -0.789 62.480 63.200 0.115 0.000 1.087 255 S HN 0.403 nan 8.310 nan 0.000 0.428 256 L N 1.960 123.388 121.223 0.341 0.000 2.051 256 L HA -0.133 4.209 4.340 0.003 0.000 0.214 256 L C 2.227 179.198 176.870 0.169 0.000 1.076 256 L CA 1.653 56.652 54.840 0.264 0.000 0.758 256 L CB -0.822 41.324 42.059 0.144 0.000 0.890 256 L HN 0.220 nan 8.230 nan 0.000 0.433 257 V N -0.440 119.556 119.914 0.138 0.000 2.427 257 V HA -0.270 3.852 4.120 0.003 0.000 0.248 257 V C 2.132 178.328 176.094 0.170 0.000 1.051 257 V CA 1.956 64.322 62.300 0.109 0.000 1.048 257 V CB -0.760 31.060 31.823 -0.005 0.000 0.666 257 V HN 0.462 nan 8.190 nan 0.000 0.456 258 D N 0.011 120.498 120.400 0.146 0.000 2.110 258 D HA -0.117 4.525 4.640 0.003 0.000 0.202 258 D C 1.851 178.261 176.300 0.182 0.000 0.975 258 D CA 1.209 55.301 54.000 0.153 0.000 0.839 258 D CB -0.337 40.527 40.800 0.107 0.000 0.996 258 D HN 0.390 nan 8.370 nan 0.000 0.464 259 D N -0.340 120.168 120.400 0.178 0.000 2.271 259 D HA -0.101 4.541 4.640 0.003 0.000 0.207 259 D C 1.730 178.126 176.300 0.160 0.000 0.983 259 D CA 0.620 54.723 54.000 0.172 0.000 0.878 259 D CB 0.045 40.980 40.800 0.224 0.000 0.920 259 D HN 0.206 nan 8.370 nan 0.000 0.479 260 L N -1.306 120.033 121.223 0.194 0.000 2.298 260 L HA 0.000 4.342 4.340 0.003 0.000 0.209 260 L C 0.606 177.526 176.870 0.082 0.000 1.084 260 L CA 0.513 55.442 54.840 0.148 0.000 0.816 260 L CB 0.157 42.337 42.059 0.202 0.000 0.967 260 L HN 0.058 nan 8.230 nan 0.000 0.460 261 Y N -0.701 119.636 120.300 0.063 0.000 2.801 261 Y HA 0.082 4.634 4.550 0.003 0.000 0.318 261 Y C 1.988 177.955 175.900 0.112 0.000 1.073 261 Y CA -0.552 57.595 58.100 0.079 0.000 1.360 261 Y CB -0.281 38.219 38.460 0.066 0.000 1.220 261 Y HN 0.080 nan 8.280 nan 0.000 0.536 262 S N -1.491 114.321 115.700 0.186 0.000 2.584 262 S HA -0.116 4.356 4.470 0.003 0.000 0.240 262 S C 1.423 176.096 174.600 0.123 0.000 0.975 262 S CA 0.767 59.049 58.200 0.137 0.000 0.949 262 S CB 0.060 63.320 63.200 0.100 0.000 0.761 262 S HN 0.446 nan 8.310 nan 0.000 0.536 263 Q N -0.495 119.414 119.800 0.182 0.000 2.422 263 Q HA 0.220 4.562 4.340 0.003 0.000 0.255 263 Q C -0.445 175.636 176.000 0.134 0.000 0.864 263 Q CA 0.562 56.458 55.803 0.155 0.000 0.968 263 Q CB 0.333 29.209 28.738 0.229 0.000 1.130 263 Q HN 0.714 nan 8.270 nan 0.000 0.556 264 Y N 1.063 121.394 120.300 0.052 0.000 2.723 264 Y HA 0.247 4.799 4.550 0.003 0.000 0.374 264 Y C 0.153 176.140 175.900 0.146 0.000 1.062 264 Y CA -0.507 57.652 58.100 0.099 0.000 1.321 264 Y CB 0.418 38.958 38.460 0.133 0.000 1.405 264 Y HN -0.207 nan 8.280 nan 0.000 0.583 265 T N 0.736 115.394 114.554 0.173 0.000 4.492 265 T HA 0.054 4.406 4.350 0.003 0.000 0.222 265 T C 0.852 175.598 174.700 0.076 0.000 0.836 265 T CA 0.520 62.688 62.100 0.114 0.000 0.900 265 T CB -0.409 68.500 68.868 0.067 0.000 1.399 265 T HN 0.620 nan 8.240 nan 0.000 0.877 266 E N -0.109 120.153 120.200 0.103 0.000 2.555 266 E HA 0.045 4.396 4.350 0.003 0.000 0.209 266 E C 1.535 178.169 176.600 0.057 0.000 0.847 266 E CA -0.021 56.418 56.400 0.065 0.000 1.438 266 E CB 0.660 30.397 29.700 0.062 0.000 1.420 266 E HN 0.457 nan 8.360 nan 0.000 0.755 267 S N 0.084 115.822 115.700 0.064 0.000 2.730 267 S HA 0.269 4.741 4.470 0.003 0.000 0.244 267 S C 1.207 175.742 174.600 -0.108 0.000 1.022 267 S CA -0.492 57.718 58.200 0.017 0.000 1.014 267 S CB 0.272 63.514 63.200 0.070 0.000 0.963 267 S HN -0.033 nan 8.310 nan 0.000 0.540 268 K N 2.130 122.446 120.400 -0.139 0.000 2.059 268 K HA -0.107 4.215 4.320 0.003 0.000 0.212 268 K C -1.047 175.481 176.600 -0.121 0.000 1.050 268 K CA 2.079 58.242 56.287 -0.208 0.000 0.927 268 K CB -1.306 31.148 32.500 -0.077 0.000 0.714 268 K HN 0.364 nan 8.250 nan 0.000 0.447 269 P HA -0.164 nan 4.420 nan 0.000 0.213 269 P C 1.099 178.421 177.300 0.036 0.000 1.170 269 P CA 1.313 64.419 63.100 0.009 0.000 0.893 269 P CB -0.027 31.694 31.700 0.034 0.000 0.784 270 H N -0.520 118.522 119.070 -0.046 0.000 2.353 270 H HA -0.128 4.430 4.556 0.003 0.000 0.298 270 H C 1.779 177.081 175.328 -0.042 0.000 1.103 270 H CA 1.465 57.495 56.048 -0.029 0.000 1.293 270 H CB -0.926 28.827 29.762 -0.015 0.000 1.372 270 H HN -0.196 nan 8.280 nan 0.000 0.501 271 V N -0.068 119.801 119.914 -0.075 0.000 2.223 271 V HA -0.226 3.896 4.120 0.003 0.000 0.244 271 V C 2.521 178.545 176.094 -0.117 0.000 1.045 271 V CA 1.831 64.047 62.300 -0.140 0.000 1.000 271 V CB -0.687 30.976 31.823 -0.267 0.000 0.635 271 V HN 0.375 nan 8.190 nan 0.000 0.445 272 L N -0.033 121.133 121.223 -0.096 0.000 2.261 272 L HA -0.124 4.218 4.340 0.003 0.000 0.216 272 L C 2.574 179.417 176.870 -0.045 0.000 1.114 272 L CA 2.156 56.966 54.840 -0.051 0.000 0.777 272 L CB -0.676 41.366 42.059 -0.029 0.000 0.910 272 L HN 0.401 nan 8.230 nan 0.000 0.440 273 S N -1.078 114.584 115.700 -0.064 0.000 2.345 273 S HA -0.225 4.247 4.470 0.003 0.000 0.220 273 S C 1.898 176.449 174.600 -0.082 0.000 1.031 273 S CA 1.434 59.599 58.200 -0.058 0.000 0.996 273 S CB -0.161 63.002 63.200 -0.060 0.000 0.882 273 S HN 0.666 nan 8.310 nan 0.000 0.445 274 Q N 0.014 119.731 119.800 -0.138 0.000 2.224 274 Q HA 0.018 4.360 4.340 0.003 0.000 0.203 274 Q C 2.108 178.066 176.000 -0.071 0.000 0.970 274 Q CA 1.303 57.034 55.803 -0.119 0.000 0.865 274 Q CB -0.204 28.438 28.738 -0.161 0.000 0.922 274 Q HN 0.625 nan 8.270 nan 0.000 0.445 275 I N -0.042 120.493 120.570 -0.059 0.000 2.235 275 I HA -0.211 3.961 4.170 0.003 0.000 0.241 275 I C 1.919 178.015 176.117 -0.035 0.000 1.085 275 I CA 0.628 61.905 61.300 -0.039 0.000 1.378 275 I CB -0.161 37.827 38.000 -0.020 0.000 1.076 275 I HN 0.196 nan 8.210 nan 0.000 0.415 276 L N 0.181 121.387 121.223 -0.027 0.000 2.093 276 L HA -0.143 4.199 4.340 0.003 0.000 0.208 276 L C 2.709 179.560 176.870 -0.033 0.000 1.085 276 L CA 1.417 56.242 54.840 -0.024 0.000 0.755 276 L CB -1.491 40.557 42.059 -0.019 0.000 0.904 276 L HN 0.257 nan 8.230 nan 0.000 0.435 277 S N 0.506 116.186 115.700 -0.034 0.000 2.401 277 S HA -0.169 4.303 4.470 0.003 0.000 0.236 277 S C -0.086 174.501 174.600 -0.021 0.000 1.058 277 S CA 2.560 60.742 58.200 -0.029 0.000 1.151 277 S CB -1.014 62.167 63.200 -0.032 0.000 1.049 277 S HN 0.296 nan 8.310 nan 0.000 0.432 278 P HA -0.046 nan 4.420 nan 0.000 0.217 278 P C 1.673 178.973 177.300 -0.001 0.000 1.151 278 P CA 1.015 64.107 63.100 -0.014 0.000 0.828 278 P CB -0.280 31.405 31.700 -0.026 0.000 0.788 279 L N -0.653 120.561 121.223 -0.016 0.000 2.021 279 L HA -0.210 4.132 4.340 0.003 0.000 0.215 279 L C 2.844 179.753 176.870 0.064 0.000 1.074 279 L CA 1.666 56.504 54.840 -0.003 0.000 0.760 279 L CB -0.952 41.088 42.059 -0.032 0.000 0.889 279 L HN -0.115 nan 8.230 nan 0.000 0.433 280 I N -1.417 119.171 120.570 0.030 0.000 2.202 280 I HA -0.277 3.895 4.170 0.003 0.000 0.242 280 I C 2.812 178.990 176.117 0.102 0.000 1.091 280 I CA 1.209 62.536 61.300 0.044 0.000 1.368 280 I CB -0.411 37.555 38.000 -0.055 0.000 1.058 280 I HN 0.171 nan 8.210 nan 0.000 0.410 281 S N 0.512 116.245 115.700 0.055 0.000 2.387 281 S HA -0.251 4.221 4.470 0.003 0.000 0.230 281 S C 2.169 176.822 174.600 0.088 0.000 1.035 281 S CA 1.636 59.869 58.200 0.055 0.000 1.014 281 S CB -0.236 62.980 63.200 0.028 0.000 0.836 281 S HN 0.505 nan 8.310 nan 0.000 0.466 282 A N -0.139 122.749 122.820 0.114 0.000 1.873 282 A HA -0.058 4.264 4.320 0.003 0.000 0.215 282 A C 1.962 179.669 177.584 0.204 0.000 1.186 282 A CA 1.645 53.765 52.037 0.138 0.000 0.616 282 A CB -1.244 17.854 19.000 0.163 0.000 0.823 282 A HN 0.701 nan 8.150 nan 0.000 0.442 283 Y N 0.701 121.113 120.300 0.187 0.000 2.114 283 Y HA -0.226 4.326 4.550 0.003 0.000 0.282 283 Y C 2.726 178.729 175.900 0.171 0.000 1.165 283 Y CA 1.717 59.974 58.100 0.261 0.000 1.148 283 Y CB -0.497 38.099 38.460 0.227 0.000 0.972 283 Y HN 0.337 nan 8.280 nan 0.000 0.504 284 A N 0.561 123.534 122.820 0.255 0.000 1.873 284 A HA -0.241 4.081 4.320 0.003 0.000 0.218 284 A C 2.256 179.908 177.584 0.112 0.000 1.193 284 A CA 2.147 54.275 52.037 0.152 0.000 0.629 284 A CB -0.592 18.461 19.000 0.088 0.000 0.826 284 A HN 0.374 nan 8.150 nan 0.000 0.447 285 K N -0.641 119.797 120.400 0.062 0.000 1.991 285 K HA -0.151 4.171 4.320 0.003 0.000 0.212 285 K C 1.978 178.564 176.600 -0.024 0.000 1.049 285 K CA 1.454 57.752 56.287 0.019 0.000 0.932 285 K CB -1.241 31.260 32.500 0.001 0.000 0.717 285 K HN 0.459 nan 8.250 nan 0.000 0.441 286 L N 0.908 122.076 121.223 -0.091 0.000 2.021 286 L HA -0.193 4.149 4.340 0.003 0.000 0.215 286 L C 2.260 179.017 176.870 -0.187 0.000 1.074 286 L CA 1.639 56.351 54.840 -0.214 0.000 0.760 286 L CB -0.899 40.889 42.059 -0.452 0.000 0.889 286 L HN 0.147 nan 8.230 nan 0.000 0.433 287 F N 0.410 120.180 119.950 -0.300 0.000 2.026 287 F HA -0.117 4.412 4.527 0.003 0.000 0.296 287 F C 2.317 178.047 175.800 -0.118 0.000 1.133 287 F CA 2.257 60.113 58.000 -0.240 0.000 1.188 287 F CB -1.021 37.852 39.000 -0.211 0.000 0.968 287 F HN 0.176 nan 8.300 nan 0.000 0.476 288 G N -0.402 108.538 108.800 0.234 0.000 2.469 288 G HA2 -0.322 3.640 3.960 0.003 0.000 0.219 288 G HA3 -0.322 3.640 3.960 0.003 0.000 0.219 288 G C 1.779 176.663 174.900 -0.026 0.000 1.150 288 G CA 1.020 46.198 45.100 0.130 0.000 0.763 288 G HN 0.675 nan 8.290 nan 0.000 0.561 289 A N 1.230 124.013 122.820 -0.062 0.000 1.892 289 A HA -0.175 4.147 4.320 0.003 0.000 0.218 289 A C 2.293 179.793 177.584 -0.140 0.000 1.188 289 A CA 1.921 53.899 52.037 -0.100 0.000 0.631 289 A CB -0.559 18.373 19.000 -0.114 0.000 0.822 289 A HN 0.440 nan 8.150 nan 0.000 0.447 290 N N -0.192 118.399 118.700 -0.183 0.000 2.084 290 N HA -0.109 4.633 4.740 0.003 0.000 0.190 290 N C 1.827 177.242 175.510 -0.157 0.000 1.030 290 N CA 1.454 54.403 53.050 -0.169 0.000 0.849 290 N CB -0.357 38.046 38.487 -0.140 0.000 1.012 290 N HN 0.474 nan 8.380 nan 0.000 0.423 291 L N 1.762 122.862 121.223 -0.204 0.000 2.013 291 L HA -0.206 4.136 4.340 0.003 0.000 0.212 291 L C 2.548 179.361 176.870 -0.095 0.000 1.073 291 L CA 1.310 56.067 54.840 -0.139 0.000 0.753 291 L CB -0.284 41.722 42.059 -0.087 0.000 0.890 291 L HN 0.127 nan 8.230 nan 0.000 0.432 292 K N 0.043 120.390 120.400 -0.089 0.000 2.089 292 K HA -0.209 4.113 4.320 0.003 0.000 0.210 292 K C 1.957 178.490 176.600 -0.112 0.000 1.048 292 K CA 1.679 57.918 56.287 -0.080 0.000 0.926 292 K CB -0.392 32.063 32.500 -0.075 0.000 0.714 292 K HN 0.386 nan 8.250 nan 0.000 0.448 293 I N 0.654 121.125 120.570 -0.166 0.000 2.546 293 I HA -0.209 3.963 4.170 0.003 0.000 0.255 293 I C 2.087 178.044 176.117 -0.268 0.000 1.163 293 I CA 0.619 61.761 61.300 -0.262 0.000 1.457 293 I CB -0.011 37.761 38.000 -0.380 0.000 1.092 293 I HN -0.119 nan 8.210 nan 0.000 0.434 294 V N 0.461 120.280 119.914 -0.157 0.000 2.407 294 V HA -0.145 3.977 4.120 0.003 0.000 0.245 294 V C 2.401 178.476 176.094 -0.032 0.000 1.041 294 V CA 1.326 63.593 62.300 -0.055 0.000 1.040 294 V CB -0.752 31.072 31.823 0.002 0.000 0.671 294 V HN 0.330 nan 8.190 nan 0.000 0.455 295 R N 0.542 121.013 120.500 -0.049 0.000 2.127 295 R HA -0.132 4.210 4.340 0.003 0.000 0.238 295 R C 2.499 178.788 176.300 -0.018 0.000 1.134 295 R CA 1.649 57.730 56.100 -0.032 0.000 0.975 295 R CB -0.474 29.809 30.300 -0.028 0.000 0.865 295 R HN 0.535 nan 8.270 nan 0.000 0.447 296 S N 1.229 116.912 115.700 -0.029 0.000 2.380 296 S HA -0.166 4.306 4.470 0.003 0.000 0.213 296 S C 0.979 175.599 174.600 0.033 0.000 1.037 296 S CA 1.027 59.219 58.200 -0.013 0.000 1.034 296 S CB -0.373 62.798 63.200 -0.047 0.000 1.022 296 S HN 0.277 nan 8.310 nan 0.000 0.418 297 N N 1.191 119.947 118.700 0.093 0.000 2.767 297 N HA 0.283 5.025 4.740 0.003 0.000 0.238 297 N C 0.409 176.031 175.510 0.187 0.000 1.083 297 N CA -0.029 53.128 53.050 0.179 0.000 0.964 297 N CB -0.097 38.592 38.487 0.337 0.000 1.252 297 N HN 0.214 nan 8.380 nan 0.000 0.512 298 L N 1.207 122.472 121.223 0.070 0.000 2.201 298 L HA -0.059 4.283 4.340 0.003 0.000 0.212 298 L C 1.891 178.756 176.870 -0.008 0.000 1.105 298 L CA 0.888 55.732 54.840 0.008 0.000 0.775 298 L CB -0.092 41.945 42.059 -0.035 0.000 0.913 298 L HN 0.624 nan 8.230 nan 0.000 0.440 299 E N -0.060 120.146 120.200 0.010 0.000 2.097 299 E HA -0.221 4.131 4.350 0.003 0.000 0.196 299 E C 1.490 178.064 176.600 -0.042 0.000 1.000 299 E CA 1.243 57.641 56.400 -0.004 0.000 0.804 299 E CB 0.075 29.770 29.700 -0.008 0.000 0.740 299 E HN 0.554 nan 8.360 nan 0.000 0.454 300 N N -0.987 117.628 118.700 -0.141 0.000 2.564 300 N HA 0.037 4.779 4.740 0.003 0.000 0.202 300 N C 1.230 176.511 175.510 -0.381 0.000 1.052 300 N CA 0.355 53.202 53.050 -0.339 0.000 0.872 300 N CB 0.210 38.326 38.487 -0.619 0.000 1.303 300 N HN 0.065 nan 8.380 nan 0.000 0.440 301 F N 1.165 121.100 119.950 -0.026 0.000 2.765 301 F HA 0.308 4.837 4.527 0.003 0.000 0.302 301 F C 2.269 178.048 175.800 -0.034 0.000 1.111 301 F CA -0.174 57.807 58.000 -0.031 0.000 1.359 301 F CB -0.419 38.541 39.000 -0.067 0.000 1.097 301 F HN -0.027 nan 8.300 nan 0.000 0.577 302 G N 1.170 109.989 108.800 0.030 0.000 2.599 302 G HA2 -0.339 3.623 3.960 0.003 0.000 0.219 302 G HA3 -0.339 3.623 3.960 0.003 0.000 0.219 302 G C 1.379 175.978 174.900 -0.502 0.000 1.193 302 G CA 1.152 46.105 45.100 -0.245 0.000 0.778 302 G HN 0.313 nan 8.290 nan 0.000 0.589 303 F N -0.152 119.501 119.950 -0.496 0.000 2.494 303 F HA 0.137 4.666 4.527 0.003 0.000 0.298 303 F C 1.985 177.428 175.800 -0.595 0.000 1.106 303 F CA 0.046 57.556 58.000 -0.818 0.000 1.452 303 F CB -0.487 38.052 39.000 -0.769 0.000 1.085 303 F HN 0.146 nan 8.300 nan 0.000 0.569 304 F N 1.361 121.164 119.950 -0.244 0.000 2.293 304 F HA -0.189 4.340 4.527 0.003 0.000 0.300 304 F C 2.549 178.248 175.800 -0.169 0.000 1.086 304 F CA 0.961 58.889 58.000 -0.119 0.000 1.375 304 F CB -0.824 38.162 39.000 -0.025 0.000 1.045 304 F HN 0.005 nan 8.300 nan 0.000 0.516 305 S N -0.102 115.369 115.700 -0.382 0.000 2.402 305 S HA -0.289 4.182 4.470 0.003 0.000 0.233 305 S C 2.158 176.612 174.600 -0.243 0.000 1.030 305 S CA 1.531 59.495 58.200 -0.393 0.000 1.003 305 S CB -1.700 61.270 63.200 -0.384 0.000 0.813 305 S HN 0.501 nan 8.310 nan 0.000 0.477 306 F N 2.167 121.993 119.950 -0.206 0.000 2.171 306 F HA -0.068 4.461 4.527 0.003 0.000 0.300 306 F C 2.891 178.657 175.800 -0.057 0.000 1.090 306 F CA 1.133 59.078 58.000 -0.092 0.000 1.293 306 F CB -0.282 38.668 39.000 -0.084 0.000 1.013 306 F HN 0.283 nan 8.300 nan 0.000 0.486 307 E N 0.490 120.710 120.200 0.033 0.000 2.107 307 E HA -0.152 4.200 4.350 0.003 0.000 0.191 307 E C 2.260 178.736 176.600 -0.208 0.000 0.982 307 E CA 0.701 57.077 56.400 -0.040 0.000 0.809 307 E CB -0.198 29.475 29.700 -0.045 0.000 0.756 307 E HN 0.459 nan 8.360 nan 0.000 0.459 308 L N 0.765 121.693 121.223 -0.491 0.000 2.131 308 L HA -0.184 4.158 4.340 0.003 0.000 0.210 308 L C 2.378 179.310 176.870 0.104 0.000 1.092 308 L CA 0.701 55.311 54.840 -0.383 0.000 0.759 308 L CB -0.296 41.411 42.059 -0.586 0.000 0.903 308 L HN 0.057 nan 8.230 nan 0.000 0.435 309 V N -0.380 119.593 119.914 0.099 0.000 2.229 309 V HA -0.293 3.829 4.120 0.003 0.000 0.243 309 V C 2.379 178.571 176.094 0.165 0.000 1.042 309 V CA 1.919 64.324 62.300 0.175 0.000 1.000 309 V CB -0.522 31.400 31.823 0.164 0.000 0.637 309 V HN 0.457 nan 8.190 nan 0.000 0.446 310 E N 0.023 120.308 120.200 0.142 0.000 2.136 310 E HA -0.331 4.020 4.350 0.003 0.000 0.202 310 E C 2.397 179.088 176.600 0.151 0.000 1.019 310 E CA 1.939 58.418 56.400 0.132 0.000 0.819 310 E CB -0.239 29.541 29.700 0.134 0.000 0.739 310 E HN 0.517 nan 8.360 nan 0.000 0.458 311 S N -0.091 115.726 115.700 0.194 0.000 2.343 311 S HA -0.195 4.277 4.470 0.003 0.000 0.219 311 S C 2.008 176.792 174.600 0.306 0.000 1.033 311 S CA 1.354 59.725 58.200 0.285 0.000 1.014 311 S CB -0.364 63.051 63.200 0.359 0.000 0.915 311 S HN 0.395 nan 8.310 nan 0.000 0.435 312 I N 2.732 123.507 120.570 0.342 0.000 2.286 312 I HA -0.138 4.034 4.170 0.003 0.000 0.248 312 I C 1.861 178.000 176.117 0.036 0.000 1.115 312 I CA 1.541 62.926 61.300 0.141 0.000 1.392 312 I CB -0.700 37.275 38.000 -0.041 0.000 1.065 312 I HN 0.288 nan 8.210 nan 0.000 0.418 313 N N 0.923 119.667 118.700 0.074 0.000 2.080 313 N HA -0.185 4.557 4.740 0.003 0.000 0.189 313 N C 1.608 177.135 175.510 0.028 0.000 1.036 313 N CA 1.785 54.864 53.050 0.047 0.000 0.846 313 N CB -0.619 37.907 38.487 0.064 0.000 1.015 313 N HN 0.436 nan 8.380 nan 0.000 0.423 314 D N 0.798 121.225 120.400 0.045 0.000 2.133 314 D HA -0.116 4.526 4.640 0.003 0.000 0.195 314 D C 1.994 178.279 176.300 -0.025 0.000 0.997 314 D CA 0.806 54.821 54.000 0.025 0.000 0.840 314 D CB -0.045 40.787 40.800 0.054 0.000 0.947 314 D HN 0.030 nan 8.370 nan 0.000 0.452 315 V N 1.106 120.975 119.914 -0.075 0.000 2.343 315 V HA -0.223 3.899 4.120 0.003 0.000 0.247 315 V C 2.312 178.309 176.094 -0.161 0.000 1.051 315 V CA 1.566 63.742 62.300 -0.206 0.000 1.036 315 V CB -0.302 31.245 31.823 -0.461 0.000 0.654 315 V HN 0.155 nan 8.190 nan 0.000 0.451 316 K N 0.018 120.355 120.400 -0.106 0.000 2.217 316 K HA -0.135 4.186 4.320 0.003 0.000 0.202 316 K C 2.194 178.799 176.600 0.009 0.000 1.051 316 K CA 0.938 57.195 56.287 -0.050 0.000 0.952 316 K CB -0.113 32.391 32.500 0.007 0.000 0.736 316 K HN 0.349 nan 8.250 nan 0.000 0.453 317 K N 0.585 120.986 120.400 0.002 0.000 2.296 317 K HA -0.043 4.279 4.320 0.003 0.000 0.200 317 K C 2.073 178.677 176.600 0.007 0.000 1.048 317 K CA 0.950 57.247 56.287 0.016 0.000 0.966 317 K CB 0.128 32.638 32.500 0.016 0.000 0.754 317 K HN -0.059 nan 8.250 nan 0.000 0.466 318 S N 0.139 115.830 115.700 -0.014 0.000 2.406 318 S HA 0.005 4.477 4.470 0.003 0.000 0.224 318 S C 1.653 176.249 174.600 -0.006 0.000 1.030 318 S CA 0.307 58.497 58.200 -0.016 0.000 0.958 318 S CB 0.015 63.193 63.200 -0.037 0.000 0.811 318 S HN 0.222 nan 8.310 nan 0.000 0.489 319 L N 2.025 123.238 121.223 -0.015 0.000 2.217 319 L HA 0.273 4.615 4.340 0.003 0.000 0.211 319 L C 1.424 178.338 176.870 0.074 0.000 1.107 319 L CA 0.783 55.630 54.840 0.011 0.000 0.783 319 L CB -1.296 40.737 42.059 -0.043 0.000 0.919 319 L HN 0.307 nan 8.230 nan 0.000 0.442 320 R N 0.003 120.551 120.500 0.080 0.000 2.560 320 R HA 0.050 4.392 4.340 0.003 0.000 0.296 320 R C 1.240 177.575 176.300 0.059 0.000 0.873 320 R CA 1.094 57.242 56.100 0.080 0.000 1.140 320 R CB -0.208 30.123 30.300 0.052 0.000 0.875 320 R HN 0.488 nan 8.270 nan 0.000 0.419 321 G N 3.515 112.349 108.800 0.057 0.000 3.211 321 G HA2 -0.296 3.666 3.960 0.003 0.000 0.206 321 G HA3 -0.296 3.666 3.960 0.003 0.000 0.206 321 G C -0.520 174.406 174.900 0.044 0.000 1.418 321 G CA 0.085 45.208 45.100 0.038 0.000 0.958 321 G HN 0.571 nan 8.290 nan 0.000 0.567 322 K N 2.797 123.229 120.400 0.053 0.000 2.355 322 K HA 0.469 4.791 4.320 0.003 0.000 0.270 322 K C 0.718 177.364 176.600 0.075 0.000 1.003 322 K CA 0.457 56.776 56.287 0.052 0.000 0.957 322 K CB 0.576 33.102 32.500 0.042 0.000 0.939 322 K HN 0.803 nan 8.250 nan 0.000 0.482 323 E N 2.424 122.663 120.200 0.064 0.000 2.343 323 E HA 0.263 4.615 4.350 0.003 0.000 0.269 323 E C -0.792 175.864 176.600 0.092 0.000 1.047 323 E CA -0.521 55.927 56.400 0.080 0.000 0.874 323 E CB 0.687 30.427 29.700 0.067 0.000 1.033 323 E HN 0.316 nan 8.360 nan 0.000 0.409 324 L N 3.001 124.301 121.223 0.129 0.000 2.457 324 L HA 0.093 4.435 4.340 0.003 0.000 0.266 324 L C 1.140 178.072 176.870 0.104 0.000 0.979 324 L CA -0.613 54.292 54.840 0.109 0.000 0.857 324 L CB 1.712 43.848 42.059 0.129 0.000 1.213 324 L HN 0.736 nan 8.230 nan 0.000 0.418 325 Q N 0.721 120.559 119.800 0.063 0.000 2.458 325 Q HA -0.175 4.167 4.340 0.003 0.000 0.215 325 Q C 0.418 176.455 176.000 0.060 0.000 0.989 325 Q CA 1.371 57.210 55.803 0.059 0.000 0.895 325 Q CB 0.004 28.764 28.738 0.035 0.000 0.934 325 Q HN 0.538 nan 8.270 nan 0.000 0.475 326 N N -0.839 117.897 118.700 0.060 0.000 2.727 326 N HA 0.072 4.813 4.740 0.003 0.000 0.252 326 N C -1.526 174.019 175.510 0.058 0.000 1.283 326 N CA -0.384 52.697 53.050 0.052 0.000 0.782 326 N CB 0.616 39.113 38.487 0.016 0.000 1.199 326 N HN 0.265 nan 8.380 nan 0.000 0.520 327 Y N 2.916 123.215 120.300 -0.002 0.000 2.609 327 Y HA 0.086 4.638 4.550 0.003 0.000 0.281 327 Y C 2.019 177.912 175.900 -0.012 0.000 1.132 327 Y CA 0.387 58.481 58.100 -0.010 0.000 1.264 327 Y CB 0.215 38.670 38.460 -0.009 0.000 1.325 327 Y HN 0.412 nan 8.280 nan 0.000 0.514 328 N N 1.413 120.270 118.700 0.262 0.000 2.242 328 N HA -0.270 4.472 4.740 0.003 0.000 0.193 328 N C 1.495 177.062 175.510 0.095 0.000 1.000 328 N CA 1.967 55.115 53.050 0.164 0.000 0.885 328 N CB -1.071 37.471 38.487 0.092 0.000 0.988 328 N HN 0.466 nan 8.380 nan 0.000 0.444 329 L N -0.117 121.134 121.223 0.045 0.000 2.265 329 L HA -0.021 4.321 4.340 0.003 0.000 0.215 329 L C 2.366 179.208 176.870 -0.046 0.000 1.117 329 L CA 0.704 55.546 54.840 0.002 0.000 0.782 329 L CB -0.308 41.748 42.059 -0.005 0.000 0.914 329 L HN 0.144 nan 8.230 nan 0.000 0.441 330 L N -1.260 119.913 121.223 -0.083 0.000 2.168 330 L HA -0.083 4.259 4.340 0.003 0.000 0.203 330 L C 2.554 179.404 176.870 -0.034 0.000 1.078 330 L CA 0.657 55.406 54.840 -0.151 0.000 0.780 330 L CB -0.361 41.500 42.059 -0.331 0.000 0.939 330 L HN 0.215 nan 8.230 nan 0.000 0.451 331 Q N 0.155 120.022 119.800 0.111 0.000 2.234 331 Q HA -0.229 4.113 4.340 0.003 0.000 0.206 331 Q C 1.470 177.501 176.000 0.052 0.000 0.980 331 Q CA 1.686 57.559 55.803 0.118 0.000 0.869 331 Q CB -0.097 28.728 28.738 0.146 0.000 0.912 331 Q HN 0.485 nan 8.270 nan 0.000 0.436 332 D N -0.263 120.159 120.400 0.037 0.000 2.085 332 D HA -0.114 4.528 4.640 0.003 0.000 0.199 332 D C 1.908 178.218 176.300 0.016 0.000 0.981 332 D CA 0.980 54.997 54.000 0.028 0.000 0.834 332 D CB -0.176 40.642 40.800 0.029 0.000 0.992 332 D HN 0.183 nan 8.370 nan 0.000 0.457 333 C N 0.704 119.982 119.300 -0.035 0.000 2.376 333 C HA -0.213 4.249 4.460 0.003 0.000 0.275 333 C C 2.974 177.957 174.990 -0.011 0.000 1.200 333 C CA 2.023 60.999 59.018 -0.069 0.000 1.756 333 C CB -1.465 26.008 27.740 -0.445 0.000 2.050 333 C HN 0.585 nan 8.230 nan 0.000 0.460 334 T N -0.784 113.738 114.554 -0.053 0.000 2.737 334 T HA -0.276 4.076 4.350 0.003 0.000 0.269 334 T C 1.652 176.389 174.700 0.061 0.000 1.040 334 T CA 1.796 63.909 62.100 0.021 0.000 1.142 334 T CB -0.427 68.455 68.868 0.022 0.000 0.861 334 T HN 0.546 nan 8.240 nan 0.000 0.456 335 Q N 1.259 121.089 119.800 0.050 0.000 2.020 335 Q HA -0.091 4.251 4.340 0.003 0.000 0.202 335 Q C 2.434 178.474 176.000 0.067 0.000 0.982 335 Q CA 1.933 57.768 55.803 0.054 0.000 0.838 335 Q CB -0.415 28.349 28.738 0.044 0.000 0.899 335 Q HN 0.777 nan 8.270 nan 0.000 0.423 336 E N -0.046 120.203 120.200 0.081 0.000 2.038 336 E HA -0.150 4.202 4.350 0.003 0.000 0.195 336 E C 2.214 178.877 176.600 0.105 0.000 1.000 336 E CA 1.589 58.045 56.400 0.094 0.000 0.803 336 E CB -0.117 29.657 29.700 0.123 0.000 0.750 336 E HN 0.098 nan 8.360 nan 0.000 0.448 337 V N 1.170 121.180 119.914 0.160 0.000 2.214 337 V HA -0.309 3.812 4.120 0.003 0.000 0.245 337 V C 2.444 178.598 176.094 0.100 0.000 1.047 337 V CA 2.219 64.607 62.300 0.146 0.000 0.998 337 V CB -0.719 31.250 31.823 0.243 0.000 0.633 337 V HN 0.206 nan 8.190 nan 0.000 0.446 338 R N 0.037 120.601 120.500 0.106 0.000 2.153 338 R HA -0.290 4.052 4.340 0.003 0.000 0.252 338 R C 2.376 178.728 176.300 0.086 0.000 1.158 338 R CA 2.252 58.410 56.100 0.097 0.000 0.975 338 R CB -0.359 29.988 30.300 0.080 0.000 0.871 338 R HN 0.682 nan 8.270 nan 0.000 0.450 339 Q N -0.284 119.559 119.800 0.072 0.000 2.515 339 Q HA -0.047 4.295 4.340 0.003 0.000 0.212 339 Q C 0.883 176.917 176.000 0.056 0.000 0.970 339 Q CA 0.684 56.523 55.803 0.060 0.000 0.941 339 Q CB 0.507 29.274 28.738 0.050 0.000 0.998 339 Q HN 0.299 nan 8.270 nan 0.000 0.518 340 V N -1.460 118.483 119.914 0.048 0.000 3.359 340 V HA -0.059 4.063 4.120 0.003 0.000 0.245 340 V C 1.828 177.921 176.094 -0.001 0.000 1.247 340 V CA 1.100 63.406 62.300 0.010 0.000 1.145 340 V CB 0.449 32.255 31.823 -0.028 0.000 0.906 340 V HN 0.258 nan 8.190 nan 0.000 0.464 341 T N 1.717 116.295 114.554 0.040 0.000 2.869 341 T HA -0.273 4.079 4.350 0.003 0.000 0.270 341 T C 1.726 176.593 174.700 0.279 0.000 1.082 341 T CA 2.119 64.278 62.100 0.098 0.000 1.123 341 T CB -0.212 68.811 68.868 0.258 0.000 0.856 341 T HN 0.790 nan 8.240 nan 0.000 0.499 342 Q N 0.258 120.208 119.800 0.251 0.000 2.297 342 Q HA 0.197 4.538 4.340 0.003 0.000 0.203 342 Q C 2.409 178.586 176.000 0.295 0.000 0.931 342 Q CA 0.898 56.923 55.803 0.370 0.000 0.885 342 Q CB -0.431 28.415 28.738 0.181 0.000 0.991 342 Q HN 0.363 nan 8.270 nan 0.000 0.498 343 S N 1.259 117.035 115.700 0.127 0.000 2.420 343 S HA -0.105 4.367 4.470 0.003 0.000 0.237 343 S C 1.913 176.536 174.600 0.039 0.000 1.023 343 S CA 0.809 59.053 58.200 0.072 0.000 0.991 343 S CB -0.321 62.890 63.200 0.017 0.000 0.792 343 S HN 0.428 nan 8.310 nan 0.000 0.488 344 L N -0.388 120.803 121.223 -0.053 0.000 2.079 344 L HA -0.103 4.239 4.340 0.003 0.000 0.210 344 L C 2.144 178.903 176.870 -0.186 0.000 1.081 344 L CA 1.408 56.106 54.840 -0.235 0.000 0.752 344 L CB -0.609 41.119 42.059 -0.551 0.000 0.896 344 L HN 0.359 nan 8.230 nan 0.000 0.433 345 F N -0.475 119.482 119.950 0.011 0.000 2.118 345 F HA -0.094 4.435 4.527 0.003 0.000 0.293 345 F C 2.814 178.689 175.800 0.125 0.000 1.102 345 F CA 1.034 58.974 58.000 -0.100 0.000 1.247 345 F CB -0.576 38.187 39.000 -0.395 0.000 1.017 345 F HN -0.122 nan 8.300 nan 0.000 0.475 346 R N 0.609 121.309 120.500 0.334 0.000 2.127 346 R HA -0.197 4.145 4.340 0.003 0.000 0.238 346 R C 2.124 178.548 176.300 0.208 0.000 1.134 346 R CA 1.844 58.115 56.100 0.286 0.000 0.975 346 R CB -0.545 29.877 30.300 0.204 0.000 0.865 346 R HN 0.279 nan 8.270 nan 0.000 0.447 347 D N 0.013 120.502 120.400 0.149 0.000 2.077 347 D HA -0.148 4.494 4.640 0.003 0.000 0.196 347 D C 1.697 178.076 176.300 0.132 0.000 0.986 347 D CA 1.620 55.682 54.000 0.105 0.000 0.829 347 D CB -0.112 40.714 40.800 0.045 0.000 0.983 347 D HN 0.327 nan 8.370 nan 0.000 0.453 348 A N 0.884 123.803 122.820 0.165 0.000 1.903 348 A HA -0.225 4.097 4.320 0.003 0.000 0.219 348 A C 2.349 180.038 177.584 0.174 0.000 1.191 348 A CA 1.548 53.717 52.037 0.220 0.000 0.638 348 A CB -0.915 18.285 19.000 0.334 0.000 0.823 348 A HN 0.383 nan 8.150 nan 0.000 0.451 349 I N -0.253 120.448 120.570 0.219 0.000 2.756 349 I HA -0.146 4.026 4.170 0.003 0.000 0.262 349 I C 1.484 177.679 176.117 0.130 0.000 1.225 349 I CA 1.271 62.670 61.300 0.165 0.000 1.472 349 I CB -0.227 37.929 38.000 0.260 0.000 1.094 349 I HN 0.279 nan 8.210 nan 0.000 0.454 350 D N 0.032 120.510 120.400 0.130 0.000 2.202 350 D HA -0.047 4.595 4.640 0.003 0.000 0.214 350 D C 2.239 178.586 176.300 0.078 0.000 0.967 350 D CA 0.666 54.727 54.000 0.102 0.000 0.871 350 D CB -0.003 40.856 40.800 0.098 0.000 1.020 350 D HN 0.268 nan 8.370 nan 0.000 0.474 351 R N 0.893 121.440 120.500 0.077 0.000 2.134 351 R HA -0.174 4.168 4.340 0.003 0.000 0.248 351 R C 2.531 178.861 176.300 0.049 0.000 1.143 351 R CA 1.180 57.317 56.100 0.062 0.000 0.957 351 R CB -0.585 29.759 30.300 0.072 0.000 0.867 351 R HN 0.285 nan 8.270 nan 0.000 0.441 352 I N 0.710 121.307 120.570 0.046 0.000 2.194 352 I HA -0.305 3.867 4.170 0.003 0.000 0.246 352 I C 2.375 178.506 176.117 0.024 0.000 1.093 352 I CA 1.549 62.861 61.300 0.021 0.000 1.355 352 I CB -0.452 37.547 38.000 -0.002 0.000 1.046 352 I HN 0.168 nan 8.210 nan 0.000 0.413 353 I N 0.612 121.207 120.570 0.041 0.000 2.277 353 I HA -0.181 3.991 4.170 0.003 0.000 0.243 353 I C 2.082 178.225 176.117 0.043 0.000 1.094 353 I CA 1.157 62.484 61.300 0.044 0.000 1.393 353 I CB -0.521 37.516 38.000 0.062 0.000 1.078 353 I HN 0.126 nan 8.210 nan 0.000 0.417 354 K N 1.004 121.432 120.400 0.046 0.000 2.574 354 K HA -0.154 4.167 4.320 0.003 0.000 0.193 354 K C 1.705 178.326 176.600 0.034 0.000 1.035 354 K CA 0.807 57.118 56.287 0.041 0.000 0.982 354 K CB -0.006 32.519 32.500 0.043 0.000 0.795 354 K HN 0.143 nan 8.250 nan 0.000 0.491 355 K N -0.322 120.098 120.400 0.032 0.000 2.412 355 K HA 0.196 4.518 4.320 0.003 0.000 0.202 355 K C 1.492 178.108 176.600 0.026 0.000 1.102 355 K CA 0.249 56.552 56.287 0.027 0.000 1.027 355 K CB 0.524 33.038 32.500 0.025 0.000 0.931 355 K HN 0.041 nan 8.250 nan 0.000 0.557 356 A N 0.847 123.683 122.820 0.026 0.000 1.903 356 A HA 0.008 4.330 4.320 0.003 0.000 0.213 356 A C 1.455 179.064 177.584 0.041 0.000 1.185 356 A CA 1.014 53.068 52.037 0.030 0.000 0.628 356 A CB -0.292 18.721 19.000 0.021 0.000 0.830 356 A HN 0.270 nan 8.150 nan 0.000 0.446 357 N N 0.177 118.900 118.700 0.038 0.000 2.467 357 N HA -0.060 4.682 4.740 0.003 0.000 0.184 357 N C 1.655 177.184 175.510 0.032 0.000 1.106 357 N CA 0.905 53.978 53.050 0.038 0.000 0.892 357 N CB -0.027 38.483 38.487 0.038 0.000 0.969 357 N HN 0.446 nan 8.380 nan 0.000 0.454 358 S N 0.613 116.332 115.700 0.030 0.000 2.399 358 S HA -0.117 4.355 4.470 0.003 0.000 0.235 358 S C 0.815 175.428 174.600 0.023 0.000 1.063 358 S CA 1.044 59.259 58.200 0.026 0.000 1.070 358 S CB 0.034 63.249 63.200 0.024 0.000 0.904 358 S HN 0.224 nan 8.310 nan 0.000 0.456 359 I N 0.108 120.693 120.570 0.025 0.000 2.608 359 I HA 0.258 4.430 4.170 0.003 0.000 0.295 359 I C 0.115 176.242 176.117 0.017 0.000 1.049 359 I CA -0.423 60.889 61.300 0.019 0.000 1.063 359 I CB 2.317 40.328 38.000 0.018 0.000 1.248 359 I HN -0.050 nan 8.210 nan 0.000 0.424 360 S N 2.208 117.913 115.700 0.009 0.000 2.597 360 S HA 0.162 4.634 4.470 0.003 0.000 0.224 360 S C 0.223 174.814 174.600 -0.014 0.000 0.955 360 S CA -0.071 58.132 58.200 0.004 0.000 0.933 360 S CB -0.003 63.201 63.200 0.007 0.000 0.788 360 S HN 0.656 nan 8.310 nan 0.000 0.488 361 T N 1.981 116.519 114.554 -0.025 0.000 2.861 361 T HA 0.493 4.845 4.350 0.003 0.000 0.287 361 T C -0.233 174.407 174.700 -0.101 0.000 1.003 361 T CA -0.456 61.611 62.100 -0.054 0.000 0.977 361 T CB 1.339 70.183 68.868 -0.040 0.000 0.996 361 T HN 0.102 nan 8.240 nan 0.000 0.448 362 I N 4.538 125.001 120.570 -0.177 0.000 2.294 362 I HA 0.212 4.384 4.170 0.003 0.000 0.295 362 I C -1.816 174.173 176.117 -0.214 0.000 1.098 362 I CA -1.826 59.266 61.300 -0.346 0.000 1.277 362 I CB 0.233 37.940 38.000 -0.488 0.000 1.434 362 I HN 0.363 nan 8.210 nan 0.000 0.498 363 P HA -0.060 nan 4.420 nan 0.000 0.274 363 P C 0.681 177.962 177.300 -0.031 0.000 1.224 363 P CA 0.305 63.380 63.100 -0.041 0.000 0.803 363 P CB 0.571 32.285 31.700 0.023 0.000 0.876 364 S N 0.289 115.986 115.700 -0.005 0.000 2.377 364 S HA -0.099 4.373 4.470 0.003 0.000 0.223 364 S C 1.283 175.907 174.600 0.039 0.000 1.030 364 S CA 1.089 59.289 58.200 0.001 0.000 0.970 364 S CB -0.672 62.523 63.200 -0.009 0.000 0.830 364 S HN 0.688 nan 8.310 nan 0.000 0.473 365 N N 2.039 120.777 118.700 0.064 0.000 2.471 365 N HA -0.050 4.692 4.740 0.003 0.000 0.205 365 N C -0.547 175.090 175.510 0.213 0.000 1.251 365 N CA 0.149 53.265 53.050 0.109 0.000 0.843 365 N CB -0.956 37.583 38.487 0.086 0.000 1.044 365 N HN 0.077 nan 8.380 nan 0.000 0.461 366 N N 0.186 119.022 118.700 0.227 0.000 2.704 366 N HA -0.159 4.582 4.740 0.003 0.000 0.259 366 N C 0.311 176.056 175.510 0.391 0.000 0.957 366 N CA 1.238 54.513 53.050 0.376 0.000 0.804 366 N CB -1.071 37.793 38.487 0.628 0.000 0.917 366 N HN 0.712 nan 8.380 nan 0.000 0.545 367 G N -1.550 107.414 108.800 0.272 0.000 2.990 367 G HA2 0.508 4.470 3.960 0.003 0.000 0.208 367 G HA3 0.508 4.470 3.960 0.003 0.000 0.208 367 G C -0.191 174.771 174.900 0.103 0.000 1.334 367 G CA -0.480 44.704 45.100 0.140 0.000 1.024 367 G HN 0.088 nan 8.290 nan 0.000 0.574 368 V N 1.512 121.429 119.914 0.005 0.000 2.434 368 V HA 0.143 4.265 4.120 0.003 0.000 0.281 368 V C 0.795 176.900 176.094 0.018 0.000 1.005 368 V CA 0.095 62.372 62.300 -0.039 0.000 1.089 368 V CB -0.014 31.778 31.823 -0.051 0.000 0.978 368 V HN 0.621 nan 8.190 nan 0.000 0.474 369 T N 4.855 119.423 114.554 0.024 0.000 2.898 369 T HA 0.080 4.432 4.350 0.003 0.000 0.301 369 T C 1.371 176.081 174.700 0.016 0.000 1.049 369 T CA -0.349 61.788 62.100 0.062 0.000 1.095 369 T CB 0.872 69.801 68.868 0.102 0.000 0.976 369 T HN 0.776 nan 8.240 nan 0.000 0.539 370 E N 1.002 121.216 120.200 0.022 0.000 2.209 370 E HA -0.173 4.179 4.350 0.003 0.000 0.196 370 E C 2.319 178.920 176.600 0.001 0.000 0.993 370 E CA 0.921 57.326 56.400 0.008 0.000 0.819 370 E CB -0.112 29.594 29.700 0.011 0.000 0.745 370 E HN 0.711 nan 8.360 nan 0.000 0.477 371 A N 1.063 123.886 122.820 0.006 0.000 1.858 371 A HA -0.190 4.132 4.320 0.003 0.000 0.216 371 A C 2.419 179.989 177.584 -0.023 0.000 1.190 371 A CA 1.937 53.973 52.037 -0.002 0.000 0.617 371 A CB -0.958 18.045 19.000 0.006 0.000 0.827 371 A HN 0.172 nan 8.150 nan 0.000 0.443 372 T N 0.003 114.531 114.554 -0.045 0.000 2.699 372 T HA -0.152 4.200 4.350 0.003 0.000 0.268 372 T C 1.843 176.512 174.700 -0.053 0.000 1.036 372 T CA 1.787 63.843 62.100 -0.073 0.000 1.147 372 T CB -0.521 68.279 68.868 -0.113 0.000 0.862 372 T HN 0.193 nan 8.240 nan 0.000 0.446 373 V N 1.811 121.703 119.914 -0.037 0.000 2.515 373 V HA -0.138 3.984 4.120 0.003 0.000 0.250 373 V C 2.414 178.497 176.094 -0.017 0.000 1.058 373 V CA 1.589 63.872 62.300 -0.028 0.000 1.064 373 V CB -0.537 31.274 31.823 -0.020 0.000 0.675 373 V HN 0.532 nan 8.190 nan 0.000 0.461 374 D N 0.872 121.265 120.400 -0.011 0.000 2.085 374 D HA -0.087 4.555 4.640 0.003 0.000 0.199 374 D C 1.370 177.677 176.300 0.013 0.000 0.981 374 D CA 1.550 55.551 54.000 0.002 0.000 0.834 374 D CB -0.143 40.661 40.800 0.008 0.000 0.992 374 D HN 0.566 nan 8.370 nan 0.000 0.457 378 R N 1.616 122.159 120.500 0.073 0.000 2.066 378 R HA 0.310 4.652 4.340 0.003 0.000 0.224 378 R C 2.030 178.538 176.300 0.347 0.000 1.122 378 R CA 0.792 56.996 56.100 0.173 0.000 0.974 378 R CB -0.956 29.476 30.300 0.220 0.000 0.871 378 R HN 0.367 nan 8.270 nan 0.000 0.435 379 L N 0.359 121.748 121.223 0.276 0.000 2.012 379 L HA -0.177 4.165 4.340 0.003 0.000 0.210 379 L C 2.820 179.881 176.870 0.319 0.000 1.073 379 L CA 1.452 56.481 54.840 0.315 0.000 0.748 379 L CB -0.396 41.700 42.059 0.062 0.000 0.891 379 L HN 0.169 nan 8.230 nan 0.000 0.431 380 R N 0.467 121.061 120.500 0.157 0.000 2.113 380 R HA -0.289 4.053 4.340 0.003 0.000 0.244 380 R C 2.323 178.696 176.300 0.122 0.000 1.142 380 R CA 2.155 58.319 56.100 0.107 0.000 0.953 380 R CB -0.141 30.180 30.300 0.036 0.000 0.860 380 R HN 0.055 nan 8.270 nan 0.000 0.438 381 K N -0.323 120.103 120.400 0.043 0.000 2.127 381 K HA -0.180 4.142 4.320 0.003 0.000 0.208 381 K C 1.698 178.326 176.600 0.047 0.000 1.047 381 K CA 1.887 58.052 56.287 -0.203 0.000 0.927 381 K CB -0.353 31.745 32.500 -0.670 0.000 0.716 381 K HN 0.154 nan 8.250 nan 0.000 0.450 382 F N 0.573 120.750 119.950 0.379 0.000 2.051 382 F HA -0.238 4.291 4.527 0.003 0.000 0.296 382 F C 2.689 178.742 175.800 0.421 0.000 1.122 382 F CA 1.832 60.204 58.000 0.620 0.000 1.201 382 F CB -0.880 38.405 39.000 0.476 0.000 0.978 382 F HN 0.173 nan 8.300 nan 0.000 0.472 383 S N 0.026 115.999 115.700 0.454 0.000 2.392 383 S HA -0.299 4.173 4.470 0.003 0.000 0.232 383 S C 1.672 176.378 174.600 0.177 0.000 1.041 383 S CA 1.767 60.124 58.200 0.260 0.000 1.026 383 S CB -0.946 62.350 63.200 0.161 0.000 0.845 383 S HN 0.555 nan 8.310 nan 0.000 0.465 384 E N 0.018 120.307 120.200 0.148 0.000 2.396 384 E HA -0.101 4.250 4.350 0.003 0.000 0.200 384 E C -0.188 176.288 176.600 -0.206 0.000 1.023 384 E CA 0.871 57.239 56.400 -0.054 0.000 0.857 384 E CB -0.173 29.438 29.700 -0.149 0.000 0.775 384 E HN 0.816 nan 8.360 nan 0.000 0.525 385 Y N -0.040 120.320 120.300 0.101 0.000 2.617 385 Y HA 0.193 4.745 4.550 0.003 0.000 0.328 385 Y C 1.210 177.030 175.900 -0.135 0.000 0.946 385 Y CA -0.612 57.486 58.100 -0.003 0.000 1.241 385 Y CB 0.213 38.697 38.460 0.040 0.000 1.226 385 Y HN -0.164 nan 8.280 nan 0.000 0.582 386 K N 1.084 121.518 120.400 0.057 0.000 1.990 386 K HA -0.283 4.039 4.320 0.003 0.000 0.225 386 K C 1.555 178.138 176.600 -0.029 0.000 1.053 386 K CA 2.420 58.729 56.287 0.036 0.000 0.982 386 K CB -0.117 32.406 32.500 0.038 0.000 0.734 386 K HN 0.396 nan 8.250 nan 0.000 0.448 387 N N -0.154 118.531 118.700 -0.024 0.000 2.187 387 N HA -0.197 4.545 4.740 0.003 0.000 0.194 387 N C 1.727 177.185 175.510 -0.087 0.000 1.002 387 N CA 1.671 54.702 53.050 -0.031 0.000 0.882 387 N CB -0.517 37.967 38.487 -0.005 0.000 1.003 387 N HN 0.551 nan 8.380 nan 0.000 0.443 388 G N -0.355 108.325 108.800 -0.199 0.000 2.551 388 G HA2 -0.103 3.859 3.960 0.003 0.000 0.216 388 G HA3 -0.103 3.859 3.960 0.003 0.000 0.216 388 G C 1.737 176.329 174.900 -0.513 0.000 1.137 388 G CA 0.246 45.110 45.100 -0.393 0.000 0.798 388 G HN 0.346 nan 8.290 nan 0.000 0.536 389 C N 0.520 119.582 119.300 -0.398 0.000 2.448 389 C HA 0.183 4.645 4.460 0.003 0.000 0.280 389 C C 2.531 177.524 174.990 0.005 0.000 1.398 389 C CA 0.047 59.054 59.018 -0.017 0.000 1.774 389 C CB -0.538 27.322 27.740 0.200 0.000 1.888 389 C HN 0.292 nan 8.230 nan 0.000 0.519 390 L N 0.723 121.897 121.223 -0.082 0.000 2.071 390 L HA 0.124 4.466 4.340 0.003 0.000 0.201 390 L C 2.807 179.500 176.870 -0.296 0.000 1.076 390 L CA 2.185 56.915 54.840 -0.184 0.000 0.755 390 L CB -2.315 39.678 42.059 -0.109 0.000 0.915 390 L HN 0.349 nan 8.230 nan 0.000 0.445 391 G N -0.126 108.577 108.800 -0.161 0.000 2.626 391 G HA2 -0.151 3.811 3.960 0.003 0.000 0.224 391 G HA3 -0.151 3.811 3.960 0.003 0.000 0.224 391 G C 0.735 175.590 174.900 -0.074 0.000 1.095 391 G CA 1.268 46.307 45.100 -0.102 0.000 0.738 391 G HN 0.545 nan 8.290 nan 0.000 0.600 395 N N -0.075 118.673 118.700 0.080 0.000 2.747 395 N HA -0.176 4.566 4.740 0.003 0.000 0.249 395 N C -1.000 174.504 175.510 -0.010 0.000 1.107 395 N CA 0.660 53.725 53.050 0.025 0.000 0.707 395 N CB -0.811 37.692 38.487 0.028 0.000 1.054 395 N HN 0.456 nan 8.380 nan 0.000 0.555 396 I N 0.901 121.456 120.570 -0.025 0.000 2.540 396 I HA 0.099 4.271 4.170 0.003 0.000 0.280 396 I C 0.455 176.462 176.117 -0.183 0.000 1.083 396 I CA -0.517 60.728 61.300 -0.092 0.000 1.080 396 I CB 1.657 39.608 38.000 -0.082 0.000 1.205 396 I HN -0.027 nan 8.210 nan 0.000 0.459 397 T N 3.608 118.005 114.554 -0.263 0.000 2.860 397 T HA 0.158 4.510 4.350 0.003 0.000 0.299 397 T C 1.354 175.581 174.700 -0.787 0.000 1.045 397 T CA -0.214 61.645 62.100 -0.402 0.000 1.071 397 T CB 0.781 69.445 68.868 -0.338 0.000 0.985 397 T HN 0.805 nan 8.240 nan 0.000 0.537 398 R N 1.925 121.767 120.500 -1.097 0.000 2.339 398 R HA 0.052 4.394 4.340 0.003 0.000 0.199 398 R C 1.201 176.545 176.300 -1.594 0.000 1.018 398 R CA 0.851 55.591 56.100 -2.266 0.000 1.036 398 R CB -0.031 29.515 30.300 -1.255 0.000 0.899 398 R HN 0.583 nan 8.270 nan 0.000 0.473 399 E N 1.145 120.844 120.200 -0.834 0.000 2.208 399 E HA -0.093 4.259 4.350 0.003 0.000 0.193 399 E C 0.856 177.217 176.600 -0.397 0.000 0.988 399 E CA 0.503 56.619 56.400 -0.474 0.000 0.828 399 E CB -0.214 29.325 29.700 -0.268 0.000 0.763 399 E HN 0.480 nan 8.360 nan 0.000 0.478 400 N N 0.500 118.925 118.700 -0.458 0.000 2.635 400 N HA -0.141 4.601 4.740 0.003 0.000 0.191 400 N C 0.847 176.345 175.510 -0.020 0.000 1.155 400 N CA 0.872 53.794 53.050 -0.213 0.000 0.927 400 N CB -0.042 38.336 38.487 -0.182 0.000 0.976 400 N HN 0.412 nan 8.380 nan 0.000 0.448 401 W N -0.609 120.699 121.300 0.014 0.000 2.036 401 W HA 0.479 5.141 4.660 0.003 0.000 0.298 401 W C -0.818 175.749 176.519 0.080 0.000 0.885 401 W CA -0.711 56.685 57.345 0.084 0.000 1.488 401 W CB -0.586 28.967 29.460 0.154 0.000 1.079 401 W HN -0.319 nan 8.180 nan 0.000 0.506 402 L N 2.137 123.477 121.223 0.195 0.000 2.333 402 L HA 0.641 4.983 4.340 0.003 0.000 0.269 402 L C -1.893 175.067 176.870 0.150 0.000 1.010 402 L CA -2.255 52.672 54.840 0.146 0.000 0.818 402 L CB 1.346 43.242 42.059 -0.271 0.000 1.306 402 L HN -0.444 nan 8.230 nan 0.000 0.430 403 P HA 0.006 nan 4.420 nan 0.000 0.264 403 P C 0.374 177.810 177.300 0.226 0.000 1.179 403 P CA 0.247 63.475 63.100 0.214 0.000 0.763 403 P CB 0.584 32.433 31.700 0.247 0.000 0.806 404 S N 0.883 116.672 115.700 0.149 0.000 2.387 404 S HA -0.146 4.325 4.470 0.003 0.000 0.230 404 S C 0.894 175.555 174.600 0.102 0.000 1.035 404 S CA 1.418 59.684 58.200 0.109 0.000 1.014 404 S CB -0.743 62.497 63.200 0.067 0.000 0.836 404 S HN 0.694 nan 8.310 nan 0.000 0.466 405 N N 0.464 119.229 118.700 0.109 0.000 2.573 405 N HA 0.285 5.027 4.740 0.003 0.000 0.262 405 N C -1.223 174.355 175.510 0.113 0.000 1.029 405 N CA -0.674 52.400 53.050 0.039 0.000 0.882 405 N CB 0.732 39.232 38.487 0.021 0.000 1.204 405 N HN 0.370 nan 8.380 nan 0.000 0.519 406 Y N -0.742 119.583 120.300 0.041 0.000 2.446 406 Y HA 0.579 5.130 4.550 0.003 0.000 0.345 406 Y C -0.626 175.317 175.900 0.072 0.000 0.984 406 Y CA -1.188 56.963 58.100 0.086 0.000 1.058 406 Y CB 1.477 39.982 38.460 0.075 0.000 1.220 406 Y HN 0.114 nan 8.280 nan 0.000 0.455 407 K N 3.460 124.011 120.400 0.252 0.000 2.258 407 K HA 0.137 4.458 4.320 0.003 0.000 0.284 407 K C 0.266 177.055 176.600 0.314 0.000 1.051 407 K CA -0.286 56.100 56.287 0.164 0.000 0.923 407 K CB 1.297 33.894 32.500 0.161 0.000 1.046 407 K HN 0.857 nan 8.250 nan 0.000 0.474 408 E N 1.824 122.127 120.200 0.171 0.000 2.209 408 E HA -0.250 4.102 4.350 0.003 0.000 0.196 408 E C 1.538 178.294 176.600 0.260 0.000 0.993 408 E CA 1.162 57.694 56.400 0.219 0.000 0.819 408 E CB 0.103 29.866 29.700 0.106 0.000 0.745 408 E HN 0.326 nan 8.360 nan 0.000 0.477 409 K N 1.862 122.385 120.400 0.205 0.000 2.057 409 K HA -0.163 4.158 4.320 0.003 0.000 0.207 409 K C 1.218 177.940 176.600 0.204 0.000 1.049 409 K CA 1.353 57.742 56.287 0.170 0.000 0.931 409 K CB -0.058 32.511 32.500 0.115 0.000 0.714 409 K HN 0.040 nan 8.250 nan 0.000 0.440 410 E N -0.546 119.818 120.200 0.273 0.000 2.527 410 E HA -0.086 4.266 4.350 0.003 0.000 0.204 410 E C -0.575 176.010 176.600 -0.025 0.000 1.132 410 E CA 0.215 56.700 56.400 0.141 0.000 0.905 410 E CB -0.107 29.667 29.700 0.123 0.000 0.875 410 E HN 0.248 nan 8.360 nan 0.000 0.548 411 Y N -1.700 118.645 120.300 0.076 0.000 2.634 411 Y HA 0.156 4.708 4.550 0.003 0.000 0.340 411 Y C 1.136 177.063 175.900 0.046 0.000 1.058 411 Y CA -1.246 56.891 58.100 0.061 0.000 1.081 411 Y CB 1.431 39.939 38.460 0.081 0.000 1.295 411 Y HN -0.175 nan 8.280 nan 0.000 0.487 412 T N -1.379 113.294 114.554 0.199 0.000 3.214 412 T HA 0.288 4.640 4.350 0.003 0.000 0.264 412 T C -0.377 174.403 174.700 0.133 0.000 1.012 412 T CA -0.124 62.045 62.100 0.116 0.000 0.901 412 T CB -0.386 68.513 68.868 0.052 0.000 1.070 412 T HN 0.211 nan 8.240 nan 0.000 0.561 413 L N 1.744 123.078 121.223 0.186 0.000 2.305 413 L HA 0.521 4.862 4.340 0.003 0.000 0.281 413 L C 0.564 177.524 176.870 0.149 0.000 1.085 413 L CA 0.516 55.464 54.840 0.180 0.000 0.813 413 L CB 1.078 43.272 42.059 0.224 0.000 1.157 413 L HN 0.243 nan 8.230 nan 0.000 0.436 414 Q N 1.400 121.277 119.800 0.128 0.000 2.399 414 Q HA 0.081 4.423 4.340 0.003 0.000 0.181 414 Q C 0.370 176.427 176.000 0.095 0.000 0.699 414 Q CA 0.171 56.036 55.803 0.103 0.000 0.910 414 Q CB 0.114 28.898 28.738 0.077 0.000 1.256 414 Q HN 0.793 nan 8.270 nan 0.000 0.414 415 N N 2.526 121.273 118.700 0.078 0.000 2.581 415 N HA -0.068 4.674 4.740 0.003 0.000 0.230 415 N C -0.900 174.650 175.510 0.066 0.000 1.310 415 N CA 0.365 53.449 53.050 0.057 0.000 0.886 415 N CB -0.157 38.348 38.487 0.030 0.000 1.205 415 N HN 0.279 nan 8.380 nan 0.000 0.488 416 E N 0.730 121.004 120.200 0.124 0.000 2.468 416 E HA -0.014 4.338 4.350 0.003 0.000 0.236 416 E C -0.072 176.593 176.600 0.108 0.000 1.240 416 E CA 0.099 56.612 56.400 0.189 0.000 0.965 416 E CB -0.273 29.581 29.700 0.257 0.000 1.087 416 E HN 0.576 nan 8.360 nan 0.000 0.470 417 A N 4.034 126.862 122.820 0.014 0.000 2.676 417 A HA 0.262 4.583 4.320 0.003 0.000 0.258 417 A C -0.343 177.173 177.584 -0.114 0.000 0.898 417 A CA -0.494 51.530 52.037 -0.021 0.000 1.087 417 A CB 0.311 19.304 19.000 -0.013 0.000 1.214 417 A HN 0.339 nan 8.150 nan 0.000 0.474 418 L N 0.958 122.031 121.223 -0.250 0.000 2.329 418 L HA 0.400 4.742 4.340 0.003 0.000 0.279 418 L C -0.001 176.597 176.870 -0.452 0.000 1.014 418 L CA -1.105 53.459 54.840 -0.459 0.000 0.814 418 L CB 1.565 43.112 42.059 -0.853 0.000 1.257 418 L HN 0.439 nan 8.230 nan 0.000 0.424 419 N N 1.772 120.308 118.700 -0.274 0.000 3.193 419 N HA -0.071 4.670 4.740 0.003 0.000 0.312 419 N C 0.489 175.952 175.510 -0.077 0.000 1.261 419 N CA -0.236 52.738 53.050 -0.127 0.000 1.208 419 N CB -0.203 38.238 38.487 -0.076 0.000 1.471 419 N HN 0.733 nan 8.380 nan 0.000 0.548 420 W N 0.432 121.729 121.300 -0.005 0.000 2.331 420 W HA -0.199 4.462 4.660 0.003 0.000 0.275 420 W C 1.950 178.450 176.519 -0.033 0.000 1.184 420 W CA 0.451 57.793 57.345 -0.005 0.000 1.142 420 W CB -0.021 29.434 29.460 -0.009 0.000 1.136 420 W HN 0.333 nan 8.180 nan 0.000 0.570 421 E N 0.450 120.726 120.200 0.127 0.000 2.112 421 E HA -0.142 4.210 4.350 0.003 0.000 0.190 421 E C 0.605 177.142 176.600 -0.105 0.000 0.979 421 E CA 0.754 57.163 56.400 0.014 0.000 0.814 421 E CB -0.582 29.111 29.700 -0.011 0.000 0.762 421 E HN 0.135 nan 8.360 nan 0.000 0.460 422 D N 0.307 120.657 120.400 -0.083 0.000 2.401 422 D HA -0.097 4.545 4.640 0.003 0.000 0.254 422 D C 0.929 177.195 176.300 -0.058 0.000 1.192 422 D CA 0.019 53.948 54.000 -0.119 0.000 0.885 422 D CB 0.536 41.298 40.800 -0.064 0.000 1.147 422 D HN 0.160 nan 8.370 nan 0.000 0.478 423 H N 4.443 123.542 119.070 0.047 0.000 2.289 423 H HA -0.170 4.388 4.556 0.003 0.000 0.296 423 H C 1.546 176.906 175.328 0.053 0.000 1.091 423 H CA 1.257 57.338 56.048 0.055 0.000 1.274 423 H CB -0.130 29.655 29.762 0.039 0.000 1.364 423 H HN 0.575 nan 8.280 nan 0.000 0.490 424 N N 0.623 119.420 118.700 0.161 0.000 2.069 424 N HA -0.145 4.597 4.740 0.003 0.000 0.196 424 N C 2.151 177.699 175.510 0.062 0.000 1.024 424 N CA 1.353 54.460 53.050 0.094 0.000 0.869 424 N CB -0.633 37.888 38.487 0.056 0.000 1.035 424 N HN 0.149 nan 8.380 nan 0.000 0.434 425 V N 1.674 121.601 119.914 0.021 0.000 2.427 425 V HA -0.147 3.975 4.120 0.003 0.000 0.248 425 V C 2.489 178.609 176.094 0.045 0.000 1.051 425 V CA 0.987 63.256 62.300 -0.051 0.000 1.048 425 V CB -0.445 31.261 31.823 -0.195 0.000 0.666 425 V HN 0.224 nan 8.190 nan 0.000 0.456 426 L N -0.882 120.448 121.223 0.180 0.000 1.961 426 L HA -0.180 4.162 4.340 0.003 0.000 0.210 426 L C 2.488 179.519 176.870 0.269 0.000 1.072 426 L CA 1.476 56.538 54.840 0.369 0.000 0.749 426 L CB -0.518 41.766 42.059 0.376 0.000 0.889 426 L HN 0.319 nan 8.230 nan 0.000 0.432 427 L N -0.457 120.866 121.223 0.167 0.000 2.021 427 L HA -0.299 4.043 4.340 0.003 0.000 0.215 427 L C 2.739 179.680 176.870 0.118 0.000 1.074 427 L CA 2.336 57.252 54.840 0.127 0.000 0.760 427 L CB -1.111 41.022 42.059 0.123 0.000 0.889 427 L HN 0.338 nan 8.230 nan 0.000 0.433 428 S N -1.783 113.965 115.700 0.081 0.000 2.359 428 S HA -0.262 4.210 4.470 0.003 0.000 0.224 428 S C 2.360 176.974 174.600 0.023 0.000 1.035 428 S CA 1.547 59.765 58.200 0.030 0.000 1.018 428 S CB -1.007 62.197 63.200 0.006 0.000 0.876 428 S HN 0.741 nan 8.310 nan 0.000 0.448 429 C N 0.897 120.257 119.300 0.099 0.000 2.413 429 C HA -0.085 4.376 4.460 0.003 0.000 0.277 429 C C 2.260 177.272 174.990 0.036 0.000 1.228 429 C CA 1.238 60.358 59.018 0.171 0.000 1.731 429 C CB -2.054 25.968 27.740 0.469 0.000 2.042 429 C HN 0.719 nan 8.230 nan 0.000 0.468 430 F N 1.984 121.745 119.950 -0.315 0.000 2.024 430 F HA -0.199 4.330 4.527 0.003 0.000 0.296 430 F C 2.002 177.544 175.800 -0.429 0.000 1.137 430 F CA 2.373 59.901 58.000 -0.787 0.000 1.200 430 F CB -1.099 37.387 39.000 -0.856 0.000 0.954 430 F HN 0.312 nan 8.300 nan 0.000 0.497 431 I N -0.186 120.044 120.570 -0.567 0.000 2.143 431 I HA -0.429 3.743 4.170 0.003 0.000 0.245 431 I C 2.476 178.342 176.117 -0.418 0.000 1.068 431 I CA 1.885 62.837 61.300 -0.581 0.000 1.326 431 I CB -1.019 36.830 38.000 -0.252 0.000 1.028 431 I HN 0.190 nan 8.210 nan 0.000 0.412 432 S N 0.142 115.696 115.700 -0.244 0.000 2.399 432 S HA -0.166 4.306 4.470 0.003 0.000 0.231 432 S C 1.516 176.041 174.600 -0.125 0.000 1.022 432 S CA 1.244 59.356 58.200 -0.146 0.000 0.983 432 S CB -0.282 62.887 63.200 -0.052 0.000 0.803 432 S HN 0.444 nan 8.310 nan 0.000 0.480 433 D N 1.016 121.329 120.400 -0.146 0.000 2.103 433 D HA -0.031 4.611 4.640 0.003 0.000 0.199 433 D C 2.137 178.333 176.300 -0.173 0.000 0.978 433 D CA 0.765 54.750 54.000 -0.025 0.000 0.829 433 D CB -0.621 40.213 40.800 0.056 0.000 0.981 433 D HN 0.336 nan 8.370 nan 0.000 0.464 434 C N 1.074 120.135 119.300 -0.399 0.000 2.388 434 C HA -0.156 4.306 4.460 0.003 0.000 0.277 434 C C 2.865 177.708 174.990 -0.244 0.000 1.210 434 C CA 0.248 59.044 59.018 -0.369 0.000 1.743 434 C CB -1.092 26.307 27.740 -0.567 0.000 2.047 434 C HN 0.347 nan 8.230 nan 0.000 0.458 435 I N 1.189 121.613 120.570 -0.244 0.000 2.118 435 I HA -0.258 3.914 4.170 0.003 0.000 0.241 435 I C 2.127 178.146 176.117 -0.162 0.000 1.070 435 I CA 2.115 63.306 61.300 -0.181 0.000 1.327 435 I CB -0.923 36.978 38.000 -0.165 0.000 1.034 435 I HN 0.345 nan 8.210 nan 0.000 0.405 436 D N 0.618 120.918 120.400 -0.167 0.000 2.116 436 D HA -0.163 4.479 4.640 0.003 0.000 0.193 436 D C 2.139 178.282 176.300 -0.262 0.000 0.998 436 D CA 1.832 55.709 54.000 -0.204 0.000 0.836 436 D CB -0.336 40.317 40.800 -0.245 0.000 0.951 436 D HN 0.261 nan 8.370 nan 0.000 0.449 437 T N 0.936 115.332 114.554 -0.264 0.000 2.555 437 T HA -0.214 4.138 4.350 0.003 0.000 0.264 437 T C 1.852 176.471 174.700 -0.135 0.000 1.083 437 T CA 1.354 63.333 62.100 -0.202 0.000 1.179 437 T CB -0.675 68.133 68.868 -0.100 0.000 0.863 437 T HN 0.083 nan 8.240 nan 0.000 0.412 438 L N 1.847 122.997 121.223 -0.121 0.000 2.010 438 L HA -0.213 4.129 4.340 0.003 0.000 0.219 438 L C 2.546 179.341 176.870 -0.124 0.000 1.077 438 L CA 2.498 57.274 54.840 -0.107 0.000 0.773 438 L CB -1.380 40.608 42.059 -0.119 0.000 0.892 438 L HN 0.279 nan 8.230 nan 0.000 0.436 439 A N -1.076 121.659 122.820 -0.142 0.000 1.883 439 A HA -0.166 4.156 4.320 0.003 0.000 0.217 439 A C 2.265 179.792 177.584 -0.096 0.000 1.186 439 A CA 2.507 54.449 52.037 -0.158 0.000 0.624 439 A CB -1.264 17.695 19.000 -0.069 0.000 0.822 439 A HN 0.400 nan 8.150 nan 0.000 0.444 440 V N 0.959 120.843 119.914 -0.051 0.000 2.261 440 V HA -0.275 3.847 4.120 0.003 0.000 0.246 440 V C 2.343 178.440 176.094 0.006 0.000 1.047 440 V CA 2.115 64.413 62.300 -0.003 0.000 1.015 440 V CB -1.019 30.761 31.823 -0.071 0.000 0.642 440 V HN 0.564 nan 8.190 nan 0.000 0.446 441 N N 0.056 118.746 118.700 -0.016 0.000 2.104 441 N HA -0.152 4.590 4.740 0.003 0.000 0.190 441 N C 1.712 177.242 175.510 0.032 0.000 1.024 441 N CA 1.288 54.347 53.050 0.014 0.000 0.853 441 N CB -0.345 38.147 38.487 0.008 0.000 1.008 441 N HN 0.252 nan 8.380 nan 0.000 0.424 442 L N 1.981 123.208 121.223 0.006 0.000 2.012 442 L HA -0.130 4.212 4.340 0.003 0.000 0.210 442 L C 2.370 179.320 176.870 0.133 0.000 1.073 442 L CA 1.481 56.363 54.840 0.071 0.000 0.748 442 L CB -1.013 41.013 42.059 -0.055 0.000 0.891 442 L HN 0.256 nan 8.230 nan 0.000 0.431 443 E N -0.857 119.377 120.200 0.056 0.000 2.160 443 E HA -0.288 4.064 4.350 0.003 0.000 0.195 443 E C 2.275 178.952 176.600 0.128 0.000 0.991 443 E CA 0.930 57.395 56.400 0.108 0.000 0.810 443 E CB 0.160 29.927 29.700 0.112 0.000 0.742 443 E HN 0.248 nan 8.360 nan 0.000 0.466 444 R N 1.543 122.102 120.500 0.097 0.000 2.092 444 R HA -0.175 4.167 4.340 0.003 0.000 0.226 444 R C 2.417 178.767 176.300 0.082 0.000 1.140 444 R CA 2.387 58.539 56.100 0.087 0.000 0.910 444 R CB -0.502 29.840 30.300 0.069 0.000 0.822 444 R HN 0.009 nan 8.270 nan 0.000 0.433 445 K N -0.051 120.394 120.400 0.075 0.000 2.144 445 K HA -0.234 4.088 4.320 0.003 0.000 0.209 445 K C 1.833 178.464 176.600 0.052 0.000 1.047 445 K CA 1.978 58.301 56.287 0.061 0.000 0.927 445 K CB -0.413 32.125 32.500 0.063 0.000 0.716 445 K HN 0.304 nan 8.250 nan 0.000 0.454 446 A N 1.244 124.113 122.820 0.082 0.000 1.865 446 A HA -0.234 4.088 4.320 0.003 0.000 0.217 446 A C 2.143 179.765 177.584 0.064 0.000 1.191 446 A CA 1.860 53.926 52.037 0.047 0.000 0.623 446 A CB -0.651 18.439 19.000 0.150 0.000 0.826 446 A HN 0.586 nan 8.150 nan 0.000 0.444 447 Q N -0.689 119.171 119.800 0.100 0.000 2.079 447 Q HA -0.090 4.252 4.340 0.003 0.000 0.200 447 Q C 2.141 178.182 176.000 0.068 0.000 0.974 447 Q CA 1.311 57.172 55.803 0.096 0.000 0.840 447 Q CB -0.325 28.473 28.738 0.100 0.000 0.898 447 Q HN 0.721 nan 8.270 nan 0.000 0.430 448 I N 0.875 121.479 120.570 0.057 0.000 2.068 448 I HA -0.389 3.783 4.170 0.003 0.000 0.238 448 I C 2.440 178.579 176.117 0.037 0.000 1.046 448 I CA 1.255 62.580 61.300 0.042 0.000 1.306 448 I CB -0.585 37.438 38.000 0.038 0.000 1.023 448 I HN 0.221 nan 8.210 nan 0.000 0.399 449 A N 1.230 124.067 122.820 0.027 0.000 1.849 449 A HA -0.180 4.142 4.320 0.003 0.000 0.216 449 A C 1.479 179.084 177.584 0.034 0.000 1.225 449 A CA 1.210 53.256 52.037 0.015 0.000 0.653 449 A CB -1.285 17.706 19.000 -0.016 0.000 0.844 449 A HN 0.315 nan 8.150 nan 0.000 0.453 453 N N -1.153 117.555 118.700 0.013 0.000 2.878 453 N HA -0.148 4.594 4.740 0.003 0.000 0.247 453 N C -0.637 174.876 175.510 0.007 0.000 1.021 453 N CA 0.733 53.789 53.050 0.010 0.000 0.873 453 N CB -0.796 37.696 38.487 0.008 0.000 1.128 453 N HN 0.506 nan 8.380 nan 0.000 0.571 454 Q N 0.906 120.711 119.800 0.007 0.000 2.303 454 Q HA 0.279 4.621 4.340 0.003 0.000 0.267 454 Q C -0.992 175.014 176.000 0.010 0.000 1.011 454 Q CA -0.606 55.199 55.803 0.003 0.000 0.740 454 Q CB 2.179 30.912 28.738 -0.009 0.000 1.250 454 Q HN 0.078 nan 8.270 nan 0.000 0.458 455 E N 4.115 124.322 120.200 0.012 0.000 2.491 455 E HA 0.028 4.380 4.350 0.003 0.000 0.250 455 E C -2.214 174.401 176.600 0.026 0.000 1.061 455 E CA -1.110 55.302 56.400 0.020 0.000 0.942 455 E CB 0.267 29.978 29.700 0.019 0.000 0.957 455 E HN 0.182 nan 8.360 nan 0.000 0.480 456 P HA -0.100 nan 4.420 nan 0.000 0.253 456 P C -0.871 176.463 177.300 0.056 0.000 1.159 456 P CA 0.485 63.615 63.100 0.050 0.000 0.779 456 P CB 0.329 32.064 31.700 0.059 0.000 0.745 457 D N 4.252 124.686 120.400 0.057 0.000 2.639 457 D HA 0.086 4.728 4.640 0.003 0.000 0.233 457 D C 0.050 176.411 176.300 0.102 0.000 1.161 457 D CA -0.328 53.709 54.000 0.060 0.000 1.003 457 D CB 0.113 40.933 40.800 0.034 0.000 1.034 457 D HN 0.057 nan 8.370 nan 0.000 0.514 458 V N -0.347 119.636 119.914 0.115 0.000 3.051 458 V HA 0.506 4.627 4.120 0.003 0.000 0.306 458 V C 0.988 177.179 176.094 0.160 0.000 1.083 458 V CA -0.582 61.812 62.300 0.156 0.000 1.104 458 V CB 0.826 32.724 31.823 0.125 0.000 1.027 458 V HN 0.558 nan 8.190 nan 0.000 0.483 459 A N 2.029 124.968 122.820 0.198 0.000 2.466 459 A HA -0.185 4.137 4.320 0.003 0.000 0.295 459 A C 0.333 178.007 177.584 0.151 0.000 1.465 459 A CA 1.307 53.415 52.037 0.119 0.000 0.744 459 A CB -2.372 16.652 19.000 0.039 0.000 1.098 459 A HN 2.138 nan 8.150 nan 0.000 0.402 460 N N -0.572 118.288 118.700 0.267 0.000 2.793 460 N HA 0.445 5.187 4.740 0.003 0.000 0.251 460 N C -2.101 173.434 175.510 0.042 0.000 1.308 460 N CA -1.595 51.538 53.050 0.138 0.000 0.781 460 N CB 1.112 39.641 38.487 0.071 0.000 1.439 460 N HN -0.052 nan 8.380 nan 0.000 0.562 461 P HA 0.022 nan 4.420 nan 0.000 0.229 461 P C -0.295 176.898 177.300 -0.178 0.000 1.150 461 P CA 1.037 64.035 63.100 -0.169 0.000 0.765 461 P CB 0.184 31.934 31.700 0.083 0.000 0.783 462 N N -2.184 116.459 118.700 -0.096 0.000 2.234 462 N HA 0.048 4.790 4.740 0.003 0.000 0.227 462 N C -0.178 175.288 175.510 -0.073 0.000 1.151 462 N CA -0.030 52.977 53.050 -0.072 0.000 0.865 462 N CB -0.049 38.421 38.487 -0.028 0.000 1.066 462 N HN -0.118 nan 8.380 nan 0.000 0.515 463 S N -0.300 115.339 115.700 -0.103 0.000 2.546 463 S HA 0.053 4.525 4.470 0.003 0.000 0.290 463 S C 1.177 175.731 174.600 -0.077 0.000 1.290 463 S CA -0.064 58.091 58.200 -0.076 0.000 1.069 463 S CB 0.384 63.534 63.200 -0.082 0.000 0.846 463 S HN 0.281 nan 8.310 nan 0.000 0.495 464 S N 4.578 120.247 115.700 -0.052 0.000 2.458 464 S HA 0.070 4.542 4.470 0.003 0.000 0.223 464 S C 1.662 176.228 174.600 -0.056 0.000 1.019 464 S CA 0.241 58.411 58.200 -0.050 0.000 0.937 464 S CB 0.039 63.219 63.200 -0.033 0.000 0.788 464 S HN 0.729 nan 8.310 nan 0.000 0.511 465 K N 1.565 121.933 120.400 -0.053 0.000 2.044 465 K HA 0.079 4.401 4.320 0.003 0.000 0.204 465 K C 0.816 177.362 176.600 -0.090 0.000 1.049 465 K CA 0.297 56.550 56.287 -0.058 0.000 0.945 465 K CB -0.137 32.340 32.500 -0.038 0.000 0.724 465 K HN 0.131 nan 8.250 nan 0.000 0.440 466 N N 1.976 120.622 118.700 -0.090 0.000 2.447 466 N HA -0.048 4.694 4.740 0.003 0.000 0.263 466 N C -0.177 175.239 175.510 -0.158 0.000 1.226 466 N CA 0.714 53.692 53.050 -0.120 0.000 0.906 466 N CB 0.721 39.156 38.487 -0.086 0.000 1.060 466 N HN 0.117 nan 8.380 nan 0.000 0.468 467 K N 2.111 122.357 120.400 -0.257 0.000 2.438 467 K HA 0.127 4.449 4.320 0.003 0.000 0.206 467 K C -0.316 176.239 176.600 -0.075 0.000 1.081 467 K CA -0.105 56.057 56.287 -0.208 0.000 1.053 467 K CB 0.679 33.041 32.500 -0.230 0.000 0.908 467 K HN 0.487 nan 8.250 nan 0.000 0.556 468 H N 0.745 119.817 119.070 0.003 0.000 2.490 468 H HA 0.256 4.814 4.556 0.003 0.000 0.285 468 H C 0.618 175.978 175.328 0.055 0.000 1.127 468 H CA -0.469 55.595 56.048 0.027 0.000 0.993 468 H CB 0.258 30.045 29.762 0.041 0.000 1.653 468 H HN 0.037 nan 8.280 nan 0.000 0.557 469 K N 0.695 121.154 120.400 0.099 0.000 1.977 469 K HA -0.261 4.061 4.320 0.003 0.000 0.218 469 K C 1.980 178.692 176.600 0.187 0.000 1.051 469 K CA 1.696 58.033 56.287 0.084 0.000 0.953 469 K CB 0.113 32.523 32.500 -0.150 0.000 0.727 469 K HN 0.248 nan 8.250 nan 0.000 0.445 470 Q N 1.073 120.925 119.800 0.087 0.000 2.045 470 Q HA -0.321 4.021 4.340 0.003 0.000 0.215 470 Q C 2.266 178.217 176.000 -0.081 0.000 1.026 470 Q CA 2.390 58.195 55.803 0.003 0.000 0.885 470 Q CB -0.161 28.535 28.738 -0.069 0.000 0.984 470 Q HN 0.234 nan 8.270 nan 0.000 0.414 471 R N -0.174 120.300 120.500 -0.043 0.000 2.080 471 R HA -0.158 4.184 4.340 0.003 0.000 0.236 471 R C 2.377 178.805 176.300 0.214 0.000 1.137 471 R CA 1.918 58.044 56.100 0.043 0.000 0.943 471 R CB -0.414 29.993 30.300 0.178 0.000 0.846 471 R HN 0.476 nan 8.270 nan 0.000 0.431 472 I N 0.285 121.002 120.570 0.246 0.000 2.264 472 I HA -0.222 3.950 4.170 0.003 0.000 0.248 472 I C 2.435 178.700 176.117 0.247 0.000 1.111 472 I CA 1.440 62.923 61.300 0.304 0.000 1.382 472 I CB -0.705 37.506 38.000 0.352 0.000 1.060 472 I HN 0.457 nan 8.210 nan 0.000 0.418 473 G N 0.917 109.896 108.800 0.298 0.000 2.484 473 G HA2 -0.327 3.635 3.960 0.003 0.000 0.215 473 G HA3 -0.327 3.635 3.960 0.003 0.000 0.215 473 G C 1.558 176.498 174.900 0.067 0.000 1.219 473 G CA 0.723 45.955 45.100 0.219 0.000 0.791 473 G HN 0.329 nan 8.290 nan 0.000 0.550 474 F N 1.012 120.939 119.950 -0.038 0.000 2.087 474 F HA -0.182 4.347 4.527 0.005 0.000 0.299 474 F C 2.170 177.989 175.800 0.032 0.000 1.100 474 F CA 1.892 59.868 58.000 -0.041 0.000 1.226 474 F CB -0.534 38.370 39.000 -0.159 0.000 0.983 474 F HN 0.138 nan 8.300 nan 0.000 0.479 475 F N 1.044 120.935 119.950 -0.098 0.000 2.065 475 F HA -0.260 4.268 4.527 0.003 0.000 0.298 475 F C 2.163 177.772 175.800 -0.318 0.000 1.112 475 F CA 1.880 59.774 58.000 -0.176 0.000 1.212 475 F CB -0.862 38.117 39.000 -0.034 0.000 0.975 475 F HN -0.035 nan 8.300 nan 0.000 0.476 476 I N 0.402 120.571 120.570 -0.667 0.000 2.252 476 I HA -0.188 3.984 4.170 0.003 0.000 0.245 476 I C 1.696 177.403 176.117 -0.683 0.000 1.102 476 I CA 0.630 61.376 61.300 -0.924 0.000 1.385 476 I CB -1.491 35.720 38.000 -1.314 0.000 1.064 476 I HN 0.077 nan 8.210 nan 0.000 0.414 480 L N 2.106 123.171 121.223 -0.263 0.000 2.042 480 L HA -0.153 4.189 4.340 0.003 0.000 0.210 480 L C 2.767 179.558 176.870 -0.132 0.000 1.076 480 L CA 2.363 57.095 54.840 -0.181 0.000 0.749 480 L CB -0.973 40.991 42.059 -0.158 0.000 0.893 480 L HN 0.414 nan 8.230 nan 0.000 0.432 481 T N -1.944 112.528 114.554 -0.137 0.000 2.849 481 T HA -0.221 4.131 4.350 0.003 0.000 0.270 481 T C 1.816 176.468 174.700 -0.080 0.000 1.066 481 T CA 1.040 63.084 62.100 -0.093 0.000 1.130 481 T CB -0.292 68.522 68.868 -0.091 0.000 0.864 481 T HN 0.237 nan 8.240 nan 0.000 0.481 482 L N 1.020 122.182 121.223 -0.101 0.000 2.127 482 L HA 0.131 4.473 4.340 0.003 0.000 0.203 482 L C 2.545 179.370 176.870 -0.075 0.000 1.080 482 L CA 1.152 55.944 54.840 -0.080 0.000 0.768 482 L CB -0.984 41.021 42.059 -0.090 0.000 0.924 482 L HN 0.233 nan 8.230 nan 0.000 0.444 483 V N 0.820 120.678 119.914 -0.094 0.000 2.255 483 V HA -0.323 3.799 4.120 0.003 0.000 0.247 483 V C 2.630 178.684 176.094 -0.068 0.000 1.051 483 V CA 2.159 64.406 62.300 -0.088 0.000 1.018 483 V CB -0.689 31.068 31.823 -0.110 0.000 0.641 483 V HN 0.517 nan 8.190 nan 0.000 0.445 484 E N -0.232 119.931 120.200 -0.062 0.000 2.049 484 E HA -0.315 4.037 4.350 0.003 0.000 0.198 484 E C 2.307 178.895 176.600 -0.020 0.000 1.007 484 E CA 2.014 58.393 56.400 -0.035 0.000 0.809 484 E CB -0.151 29.534 29.700 -0.024 0.000 0.749 484 E HN 0.694 nan 8.360 nan 0.000 0.450 485 Q N -0.162 119.623 119.800 -0.026 0.000 1.998 485 Q HA -0.238 4.104 4.340 0.003 0.000 0.209 485 Q C 2.332 178.324 176.000 -0.014 0.000 1.002 485 Q CA 2.066 57.859 55.803 -0.017 0.000 0.858 485 Q CB -0.326 28.398 28.738 -0.024 0.000 0.932 485 Q HN 0.334 nan 8.270 nan 0.000 0.416 486 I N 0.027 120.584 120.570 -0.022 0.000 2.399 486 I HA -0.255 3.917 4.170 0.003 0.000 0.254 486 I C 2.157 178.268 176.117 -0.010 0.000 1.146 486 I CA 0.963 62.253 61.300 -0.017 0.000 1.412 486 I CB -0.510 37.476 38.000 -0.022 0.000 1.076 486 I HN 0.034 nan 8.210 nan 0.000 0.432 487 V N 0.147 120.052 119.914 -0.015 0.000 2.283 487 V HA -0.235 3.887 4.120 0.003 0.000 0.243 487 V C 2.355 178.462 176.094 0.023 0.000 1.039 487 V CA 1.782 64.076 62.300 -0.010 0.000 1.016 487 V CB -0.698 31.101 31.823 -0.041 0.000 0.650 487 V HN 0.430 nan 8.190 nan 0.000 0.449 488 E N 0.389 120.611 120.200 0.037 0.000 2.160 488 E HA -0.254 4.098 4.350 0.003 0.000 0.195 488 E C 1.931 178.549 176.600 0.029 0.000 0.991 488 E CA 1.154 57.584 56.400 0.051 0.000 0.810 488 E CB -0.213 29.511 29.700 0.041 0.000 0.742 488 E HN 0.600 nan 8.360 nan 0.000 0.466 489 K N 0.803 121.212 120.400 0.016 0.000 2.525 489 K HA 0.006 4.328 4.320 0.003 0.000 0.192 489 K C 0.670 177.276 176.600 0.010 0.000 1.029 489 K CA 0.250 56.542 56.287 0.009 0.000 1.029 489 K CB 0.180 32.680 32.500 0.001 0.000 0.814 489 K HN 0.048 nan 8.250 nan 0.000 0.503 490 S N -1.478 114.233 115.700 0.018 0.000 2.752 490 S HA 0.228 4.700 4.470 0.003 0.000 0.284 490 S C 0.552 175.170 174.600 0.030 0.000 1.189 490 S CA -0.983 57.228 58.200 0.019 0.000 0.835 490 S CB 1.288 64.499 63.200 0.018 0.000 1.192 490 S HN -0.140 nan 8.310 nan 0.000 0.506 491 E N 0.536 120.755 120.200 0.032 0.000 2.130 491 E HA -0.101 4.251 4.350 0.003 0.000 0.196 491 E C 1.843 178.473 176.600 0.050 0.000 0.998 491 E CA 1.217 57.642 56.400 0.041 0.000 0.806 491 E CB -0.669 29.059 29.700 0.047 0.000 0.738 491 E HN 0.598 nan 8.360 nan 0.000 0.459 492 L N 1.301 122.552 121.223 0.047 0.000 2.197 492 L HA -0.243 4.099 4.340 0.003 0.000 0.215 492 L C 2.405 179.280 176.870 0.009 0.000 1.095 492 L CA 0.947 55.803 54.840 0.028 0.000 0.764 492 L CB -0.584 41.479 42.059 0.007 0.000 0.897 492 L HN 0.162 nan 8.230 nan 0.000 0.436 493 N N 0.506 119.231 118.700 0.042 0.000 2.106 493 N HA -0.077 4.665 4.740 0.003 0.000 0.188 493 N C 1.042 176.640 175.510 0.146 0.000 1.029 493 N CA 0.639 53.757 53.050 0.113 0.000 0.848 493 N CB 0.033 38.600 38.487 0.134 0.000 1.007 493 N HN 0.166 nan 8.380 nan 0.000 0.423 497 A N 1.393 124.314 122.820 0.167 0.000 1.655 497 A HA 0.141 4.463 4.320 0.003 0.000 0.342 497 A C 1.399 179.094 177.584 0.186 0.000 0.810 497 A CA 2.009 54.219 52.037 0.288 0.000 1.558 497 A CB -1.222 17.855 19.000 0.128 0.000 0.633 497 A HN 1.566 nan 8.150 nan 0.000 0.178 498 G N 1.787 110.719 108.800 0.221 0.000 4.269 498 G HA2 -0.327 3.635 3.960 0.003 0.000 0.290 498 G HA3 -0.327 3.635 3.960 0.003 0.000 0.290 498 G C 1.068 176.016 174.900 0.080 0.000 1.570 498 G CA 1.110 46.267 45.100 0.095 0.000 1.072 498 G HN 1.923 nan 8.290 nan 0.000 0.681 499 E N 1.790 122.009 120.200 0.031 0.000 2.038 499 E HA 0.085 4.437 4.350 0.003 0.000 0.195 499 E C 2.635 179.238 176.600 0.005 0.000 1.000 499 E CA 2.875 59.276 56.400 0.002 0.000 0.803 499 E CB -1.232 28.444 29.700 -0.040 0.000 0.750 499 E HN 0.961 nan 8.360 nan 0.000 0.448 500 G N 0.341 109.131 108.800 -0.016 0.000 2.514 500 G HA2 -0.318 3.644 3.960 0.003 0.000 0.217 500 G HA3 -0.318 3.644 3.960 0.003 0.000 0.217 500 G C 1.557 176.393 174.900 -0.108 0.000 1.198 500 G CA 1.236 46.285 45.100 -0.086 0.000 0.780 500 G HN 0.389 nan 8.290 nan 0.000 0.565 501 H N 0.594 119.654 119.070 -0.017 0.000 2.387 501 H HA -0.054 4.504 4.556 0.003 0.000 0.299 501 H C 3.031 178.350 175.328 -0.014 0.000 1.099 501 H CA 1.494 57.532 56.048 -0.017 0.000 1.315 501 H CB -0.165 29.587 29.762 -0.015 0.000 1.380 501 H HN 0.313 nan 8.280 nan 0.000 0.513 502 S N 0.358 116.116 115.700 0.097 0.000 2.368 502 S HA -0.097 4.375 4.470 0.003 0.000 0.225 502 S C 2.197 176.814 174.600 0.028 0.000 1.030 502 S CA 0.845 59.077 58.200 0.052 0.000 0.999 502 S CB 0.050 63.272 63.200 0.036 0.000 0.844 502 S HN 0.446 nan 8.310 nan 0.000 0.459 503 R N 0.481 120.990 120.500 0.014 0.000 2.062 503 R HA 0.049 4.391 4.340 0.003 0.000 0.229 503 R C 2.271 178.564 176.300 -0.010 0.000 1.128 503 R CA 0.777 56.881 56.100 0.007 0.000 0.960 503 R CB -0.635 29.670 30.300 0.009 0.000 0.855 503 R HN 0.239 nan 8.270 nan 0.000 0.432 504 L N 1.976 123.181 121.223 -0.031 0.000 1.990 504 L HA -0.226 4.116 4.340 0.003 0.000 0.213 504 L C 1.985 178.848 176.870 -0.012 0.000 1.072 504 L CA 1.958 56.774 54.840 -0.040 0.000 0.755 504 L CB -0.898 41.121 42.059 -0.068 0.000 0.889 504 L HN 0.166 nan 8.230 nan 0.000 0.432 505 E N -0.304 119.903 120.200 0.011 0.000 2.038 505 E HA -0.274 4.077 4.350 0.003 0.000 0.195 505 E C 2.330 178.930 176.600 0.000 0.000 1.000 505 E CA 1.355 57.764 56.400 0.015 0.000 0.803 505 E CB -0.331 29.386 29.700 0.028 0.000 0.750 505 E HN 0.446 nan 8.360 nan 0.000 0.448 506 R N 0.348 120.847 120.500 -0.001 0.000 2.127 506 R HA -0.160 4.182 4.340 0.003 0.000 0.238 506 R C 2.374 178.651 176.300 -0.039 0.000 1.134 506 R CA 0.892 56.985 56.100 -0.012 0.000 0.975 506 R CB -0.273 30.027 30.300 -0.000 0.000 0.865 506 R HN 0.091 nan 8.270 nan 0.000 0.447 507 L N 1.065 122.266 121.223 -0.037 0.000 2.027 507 L HA -0.118 4.224 4.340 0.003 0.000 0.206 507 L C 1.618 178.463 176.870 -0.042 0.000 1.074 507 L CA 1.860 56.666 54.840 -0.058 0.000 0.745 507 L CB -0.362 41.683 42.059 -0.023 0.000 0.898 507 L HN 0.054 nan 8.230 nan 0.000 0.433 508 K N -0.408 119.991 120.400 -0.002 0.000 2.032 508 K HA -0.202 4.120 4.320 0.003 0.000 0.209 508 K C 2.081 178.682 176.600 0.003 0.000 1.048 508 K CA 1.734 58.036 56.287 0.025 0.000 0.927 508 K CB -0.244 32.262 32.500 0.011 0.000 0.712 508 K HN 0.309 nan 8.250 nan 0.000 0.441 509 K N 0.643 121.031 120.400 -0.019 0.000 2.113 509 K HA -0.159 4.163 4.320 0.003 0.000 0.208 509 K C 2.232 178.799 176.600 -0.055 0.000 1.047 509 K CA 1.157 57.432 56.287 -0.020 0.000 0.928 509 K CB -0.107 32.383 32.500 -0.016 0.000 0.716 509 K HN 0.146 nan 8.250 nan 0.000 0.446 510 R N -0.035 120.370 120.500 -0.157 0.000 2.080 510 R HA -0.156 4.186 4.340 0.003 0.000 0.236 510 R C 2.174 178.254 176.300 -0.368 0.000 1.137 510 R CA 1.802 57.719 56.100 -0.305 0.000 0.943 510 R CB -0.407 29.549 30.300 -0.573 0.000 0.846 510 R HN 0.356 nan 8.270 nan 0.000 0.431 511 Y N 0.020 120.227 120.300 -0.155 0.000 2.516 511 Y HA -0.018 4.534 4.550 0.003 0.000 0.291 511 Y C 2.106 178.010 175.900 0.006 0.000 1.131 511 Y CA 0.356 58.322 58.100 -0.224 0.000 1.281 511 Y CB 0.046 38.335 38.460 -0.285 0.000 1.013 511 Y HN 0.052 nan 8.280 nan 0.000 0.554 512 I N -1.715 118.928 120.570 0.122 0.000 2.584 512 I HA -0.212 3.960 4.170 0.003 0.000 0.255 512 I C 2.481 178.683 176.117 0.142 0.000 1.145 512 I CA 0.775 62.148 61.300 0.122 0.000 1.462 512 I CB -0.311 37.730 38.000 0.068 0.000 1.102 512 I HN 0.043 nan 8.210 nan 0.000 0.433 513 S N -0.042 115.735 115.700 0.127 0.000 2.440 513 S HA -0.138 4.334 4.470 0.003 0.000 0.238 513 S C 1.011 175.738 174.600 0.212 0.000 1.010 513 S CA 0.840 59.119 58.200 0.131 0.000 0.972 513 S CB -0.239 63.021 63.200 0.100 0.000 0.774 513 S HN 0.189 nan 8.310 nan 0.000 0.501 517 S N 1.266 117.048 115.700 0.136 0.000 2.369 517 S HA -0.321 4.151 4.470 0.003 0.000 0.225 517 S C 1.492 176.128 174.600 0.060 0.000 1.043 517 S CA 2.145 60.377 58.200 0.053 0.000 1.074 517 S CB -0.602 62.567 63.200 -0.052 0.000 0.962 517 S HN 0.590 nan 8.310 nan 0.000 0.433 518 D N 0.756 121.171 120.400 0.024 0.000 2.239 518 D HA -0.148 4.493 4.640 0.003 0.000 0.202 518 D C 1.357 177.570 176.300 -0.145 0.000 0.993 518 D CA 1.411 55.350 54.000 -0.102 0.000 0.874 518 D CB -0.341 40.336 40.800 -0.204 0.000 0.922 518 D HN 0.699 nan 8.370 nan 0.000 0.464 519 W N 0.852 122.124 121.300 -0.048 0.000 2.523 519 W HA 0.117 4.778 4.660 0.002 0.000 0.278 519 W C 2.625 179.126 176.519 -0.029 0.000 1.236 519 W CA -0.136 57.182 57.345 -0.045 0.000 1.306 519 W CB -0.232 29.217 29.460 -0.020 0.000 1.101 519 W HN -0.140 nan 8.180 nan 0.000 0.577 520 R N 0.553 121.175 120.500 0.204 0.000 2.096 520 R HA -0.147 4.195 4.340 0.003 0.000 0.235 520 R C 1.599 177.935 176.300 0.061 0.000 1.127 520 R CA 1.699 57.869 56.100 0.118 0.000 0.968 520 R CB -0.618 29.727 30.300 0.076 0.000 0.861 520 R HN 0.184 nan 8.270 nan 0.000 0.440 521 D N 1.095 121.506 120.400 0.019 0.000 2.106 521 D HA -0.233 4.409 4.640 0.003 0.000 0.194 521 D C 1.948 178.219 176.300 -0.047 0.000 0.988 521 D CA 1.089 55.073 54.000 -0.026 0.000 0.845 521 D CB -0.544 40.219 40.800 -0.062 0.000 0.990 521 D HN 0.104 nan 8.370 nan 0.000 0.448 522 L N 0.772 121.931 121.223 -0.107 0.000 2.058 522 L HA -0.321 4.021 4.340 0.003 0.000 0.226 522 L C 2.335 179.105 176.870 -0.166 0.000 1.089 522 L CA 1.995 56.706 54.840 -0.214 0.000 0.799 522 L CB -0.526 41.354 42.059 -0.299 0.000 0.900 522 L HN 0.133 nan 8.230 nan 0.000 0.442 523 T N -0.383 114.173 114.554 0.004 0.000 2.559 523 T HA -0.154 4.198 4.350 0.003 0.000 0.251 523 T C 1.810 176.568 174.700 0.097 0.000 1.122 523 T CA 1.348 63.535 62.100 0.145 0.000 1.231 523 T CB -0.630 68.352 68.868 0.191 0.000 0.881 523 T HN 0.564 nan 8.240 nan 0.000 0.397 524 A N 2.461 125.320 122.820 0.064 0.000 1.958 524 A HA -0.281 4.041 4.320 0.003 0.000 0.221 524 A C 2.206 179.796 177.584 0.010 0.000 1.178 524 A CA 2.132 54.190 52.037 0.035 0.000 0.642 524 A CB -1.181 17.837 19.000 0.029 0.000 0.816 524 A HN 0.581 nan 8.150 nan 0.000 0.453 525 N N 0.010 118.710 118.700 -0.001 0.000 2.036 525 N HA -0.164 4.578 4.740 0.003 0.000 0.199 525 N C 0.804 176.300 175.510 -0.022 0.000 1.036 525 N CA 1.625 54.665 53.050 -0.017 0.000 0.870 525 N CB -0.289 38.174 38.487 -0.040 0.000 1.055 525 N HN 0.526 nan 8.380 nan 0.000 0.436 545 I N 2.345 123.020 120.570 0.176 0.000 2.479 545 I HA -0.274 3.898 4.170 0.003 0.000 0.258 545 I C 1.664 177.783 176.117 0.002 0.000 1.165 545 I CA 1.764 63.081 61.300 0.029 0.000 1.422 545 I CB -1.044 36.885 38.000 -0.119 0.000 1.087 545 I HN 0.444 nan 8.210 nan 0.000 0.441 546 K N 0.742 121.142 120.400 -0.000 0.000 2.366 546 K HA -0.217 4.104 4.320 0.003 0.000 0.202 546 K C 1.742 178.430 176.600 0.146 0.000 1.045 546 K CA 1.201 57.529 56.287 0.068 0.000 0.934 546 K CB -0.104 32.478 32.500 0.136 0.000 0.746 546 K HN 0.564 nan 8.250 nan 0.000 0.470 547 E N 1.050 121.321 120.200 0.120 0.000 2.011 547 E HA -0.072 4.280 4.350 0.003 0.000 0.191 547 E C 1.091 177.763 176.600 0.121 0.000 0.980 547 E CA 0.649 57.117 56.400 0.113 0.000 0.814 547 E CB -0.008 29.742 29.700 0.084 0.000 0.775 547 E HN 0.123 nan 8.360 nan 0.000 0.454 548 K N 0.032 120.476 120.400 0.073 0.000 2.720 548 K HA -0.048 4.274 4.320 0.003 0.000 0.206 548 K C 0.597 177.164 176.600 -0.055 0.000 1.000 548 K CA 0.547 56.824 56.287 -0.018 0.000 1.067 548 K CB -0.037 32.416 32.500 -0.078 0.000 0.861 548 K HN 0.173 nan 8.250 nan 0.000 0.492 549 F N -1.349 118.707 119.950 0.176 0.000 2.496 549 F HA 0.082 4.612 4.527 0.005 0.000 0.274 549 F C 2.410 178.339 175.800 0.216 0.000 0.924 549 F CA -0.531 57.591 58.000 0.204 0.000 1.147 549 F CB 0.312 39.393 39.000 0.135 0.000 0.969 549 F HN -0.112 nan 8.300 nan 0.000 0.749 550 R N 1.540 122.253 120.500 0.356 0.000 2.070 550 R HA -0.148 4.194 4.340 0.003 0.000 0.232 550 R C 1.766 178.213 176.300 0.244 0.000 1.138 550 R CA 1.824 58.067 56.100 0.238 0.000 0.936 550 R CB -0.204 30.194 30.300 0.163 0.000 0.839 550 R HN 0.142 nan 8.270 nan 0.000 0.429 551 K N -0.670 119.855 120.400 0.207 0.000 2.293 551 K HA -0.206 4.116 4.320 0.003 0.000 0.204 551 K C 1.784 178.504 176.600 0.200 0.000 1.045 551 K CA 1.632 58.013 56.287 0.157 0.000 0.933 551 K CB -0.176 32.388 32.500 0.108 0.000 0.736 551 K HN 0.249 nan 8.250 nan 0.000 0.463 552 F N 1.412 121.467 119.950 0.175 0.000 2.222 552 F HA -0.004 4.525 4.527 0.002 0.000 0.285 552 F C 1.905 177.912 175.800 0.345 0.000 1.068 552 F CA 0.447 58.589 58.000 0.238 0.000 1.265 552 F CB 0.065 39.227 39.000 0.271 0.000 1.087 552 F HN -0.062 nan 8.300 nan 0.000 0.511 553 N N 0.812 119.956 118.700 0.741 0.000 2.258 553 N HA -0.253 4.489 4.740 0.003 0.000 0.187 553 N C 1.634 177.447 175.510 0.505 0.000 1.012 553 N CA 1.723 55.146 53.050 0.622 0.000 0.870 553 N CB -0.377 38.208 38.487 0.162 0.000 0.977 553 N HN 0.571 nan 8.380 nan 0.000 0.434 554 E N 0.122 120.515 120.200 0.321 0.000 2.045 554 E HA -0.012 4.340 4.350 0.003 0.000 0.190 554 E C 2.058 178.744 176.600 0.144 0.000 0.968 554 E CA 0.644 57.166 56.400 0.202 0.000 0.813 554 E CB -0.283 29.490 29.700 0.123 0.000 0.780 554 E HN 0.235 nan 8.360 nan 0.000 0.455 555 G N 0.640 109.489 108.800 0.081 0.000 2.475 555 G HA2 -0.305 3.657 3.960 0.003 0.000 0.220 555 G HA3 -0.305 3.657 3.960 0.003 0.000 0.220 555 G C 1.326 176.151 174.900 -0.125 0.000 1.125 555 G CA 0.835 45.896 45.100 -0.065 0.000 0.755 555 G HN 0.333 nan 8.290 nan 0.000 0.565 556 F N 1.623 121.502 119.950 -0.117 0.000 2.060 556 F HA -0.011 4.517 4.527 0.001 0.000 0.295 556 F C 2.754 178.511 175.800 -0.072 0.000 1.120 556 F CA 2.032 59.968 58.000 -0.107 0.000 1.205 556 F CB -0.390 38.682 39.000 0.120 0.000 0.986 556 F HN 0.289 nan 8.300 nan 0.000 0.470 557 E N -0.253 120.036 120.200 0.149 0.000 2.147 557 E HA -0.309 4.043 4.350 0.003 0.000 0.199 557 E C 1.997 178.520 176.600 -0.128 0.000 1.005 557 E CA 1.437 57.868 56.400 0.051 0.000 0.810 557 E CB -0.524 29.300 29.700 0.208 0.000 0.736 557 E HN 0.515 nan 8.360 nan 0.000 0.460 558 D N 1.054 121.371 120.400 -0.139 0.000 2.087 558 D HA -0.166 4.476 4.640 0.003 0.000 0.192 558 D C 2.066 178.184 176.300 -0.302 0.000 0.993 558 D CA 1.051 54.943 54.000 -0.180 0.000 0.828 558 D CB -0.060 40.645 40.800 -0.158 0.000 0.968 558 D HN 0.153 nan 8.370 nan 0.000 0.448 559 L N 0.393 121.299 121.223 -0.529 0.000 2.131 559 L HA -0.152 4.190 4.340 0.003 0.000 0.210 559 L C 2.660 179.204 176.870 -0.544 0.000 1.092 559 L CA 0.368 54.747 54.840 -0.769 0.000 0.759 559 L CB -0.202 40.878 42.059 -1.632 0.000 0.903 559 L HN 0.001 nan 8.230 nan 0.000 0.435 560 V N -0.254 119.368 119.914 -0.487 0.000 2.270 560 V HA -0.280 3.842 4.120 0.003 0.000 0.245 560 V C 2.662 178.693 176.094 -0.106 0.000 1.043 560 V CA 1.993 64.163 62.300 -0.216 0.000 1.014 560 V CB -0.813 30.849 31.823 -0.269 0.000 0.645 560 V HN 0.623 nan 8.190 nan 0.000 0.447 561 S N 0.539 116.165 115.700 -0.123 0.000 2.353 561 S HA -0.313 4.159 4.470 0.003 0.000 0.222 561 S C 1.966 176.523 174.600 -0.072 0.000 1.035 561 S CA 1.829 59.982 58.200 -0.079 0.000 1.025 561 S CB -0.599 62.557 63.200 -0.073 0.000 0.902 561 S HN 0.587 nan 8.310 nan 0.000 0.440 562 K N 0.808 121.157 120.400 -0.084 0.000 2.020 562 K HA -0.102 4.220 4.320 0.003 0.000 0.212 562 K C 2.466 179.120 176.600 0.090 0.000 1.050 562 K CA 1.949 58.223 56.287 -0.022 0.000 0.929 562 K CB -0.881 31.592 32.500 -0.044 0.000 0.714 562 K HN 0.460 nan 8.250 nan 0.000 0.443 563 T N 1.398 116.010 114.554 0.097 0.000 2.881 563 T HA -0.111 4.241 4.350 0.003 0.000 0.270 563 T C 1.457 176.245 174.700 0.147 0.000 1.068 563 T CA 1.204 63.432 62.100 0.214 0.000 1.131 563 T CB -0.057 68.979 68.868 0.279 0.000 0.871 563 T HN 0.249 nan 8.240 nan 0.000 0.479 564 K N 0.924 121.348 120.400 0.039 0.000 2.442 564 K HA -0.008 4.314 4.320 0.003 0.000 0.198 564 K C 2.249 178.786 176.600 -0.104 0.000 1.042 564 K CA 0.691 56.968 56.287 -0.016 0.000 0.958 564 K CB -0.023 32.459 32.500 -0.030 0.000 0.766 564 K HN 0.466 nan 8.250 nan 0.000 0.474 565 Q N -0.429 119.245 119.800 -0.211 0.000 2.432 565 Q HA -0.036 4.306 4.340 0.003 0.000 0.205 565 Q C -0.515 175.027 176.000 -0.764 0.000 0.945 565 Q CA 0.636 56.135 55.803 -0.506 0.000 0.924 565 Q CB 0.293 28.592 28.738 -0.731 0.000 1.016 565 Q HN 0.290 nan 8.270 nan 0.000 0.503 566 Y N 1.210 121.301 120.300 -0.349 0.000 2.345 566 Y HA 0.266 4.818 4.550 0.004 0.000 0.331 566 Y C -0.506 175.211 175.900 -0.305 0.000 0.959 566 Y CA -1.511 56.174 58.100 -0.692 0.000 1.204 566 Y CB 0.727 38.543 38.460 -1.073 0.000 1.135 566 Y HN -0.157 nan 8.280 nan 0.000 0.477 567 K N 2.485 122.867 120.400 -0.030 0.000 2.159 567 K HA 0.738 5.060 4.320 0.003 0.000 0.266 567 K C -1.531 175.286 176.600 0.362 0.000 0.975 567 K CA -0.665 55.706 56.287 0.140 0.000 0.865 567 K CB 1.262 33.811 32.500 0.081 0.000 1.087 567 K HN 0.415 nan 8.250 nan 0.000 0.446 568 L N 1.567 122.963 121.223 0.288 0.000 2.329 568 L HA 0.369 4.711 4.340 0.003 0.000 0.279 568 L C 0.391 177.338 176.870 0.130 0.000 1.014 568 L CA -0.327 54.670 54.840 0.261 0.000 0.814 568 L CB 2.029 44.216 42.059 0.214 0.000 1.257 568 L HN 0.784 nan 8.230 nan 0.000 0.424 569 S N 0.135 115.885 115.700 0.084 0.000 2.727 569 S HA -0.005 4.467 4.470 0.003 0.000 0.226 569 S C 0.106 174.722 174.600 0.026 0.000 0.963 569 S CA 0.332 58.559 58.200 0.045 0.000 0.950 569 S CB -0.675 62.537 63.200 0.020 0.000 0.779 569 S HN 0.663 nan 8.310 nan 0.000 0.532 570 D N -0.015 120.404 120.400 0.032 0.000 2.896 570 D HA 0.280 4.922 4.640 0.003 0.000 0.241 570 D C -2.404 173.912 176.300 0.027 0.000 1.188 570 D CA -2.074 51.938 54.000 0.020 0.000 0.879 570 D CB 2.278 43.082 40.800 0.006 0.000 1.553 570 D HN -0.191 nan 8.370 nan 0.000 0.515 571 P HA -0.078 nan 4.420 nan 0.000 0.214 571 P C 1.419 178.729 177.300 0.016 0.000 1.162 571 P CA 0.977 64.088 63.100 0.018 0.000 0.879 571 P CB 0.352 32.059 31.700 0.012 0.000 0.786 572 S N -0.047 115.660 115.700 0.011 0.000 2.378 572 S HA -0.216 4.256 4.470 0.003 0.000 0.229 572 S C 1.904 176.512 174.600 0.013 0.000 1.052 572 S CA 1.456 59.662 58.200 0.009 0.000 1.084 572 S CB -1.492 61.712 63.200 0.006 0.000 0.950 572 S HN 0.092 nan 8.310 nan 0.000 0.440 573 L N 1.069 122.303 121.223 0.019 0.000 2.012 573 L HA -0.203 4.138 4.340 0.003 0.000 0.210 573 L C 2.555 179.445 176.870 0.034 0.000 1.073 573 L CA 1.497 56.355 54.840 0.029 0.000 0.748 573 L CB -0.626 41.456 42.059 0.038 0.000 0.891 573 L HN 0.298 nan 8.230 nan 0.000 0.431 574 K N -0.149 120.275 120.400 0.039 0.000 2.001 574 K HA -0.194 4.128 4.320 0.003 0.000 0.214 574 K C 2.015 178.623 176.600 0.013 0.000 1.050 574 K CA 1.798 58.107 56.287 0.037 0.000 0.934 574 K CB -0.508 32.014 32.500 0.038 0.000 0.718 574 K HN 0.090 nan 8.250 nan 0.000 0.443 575 V N 1.445 121.363 119.914 0.007 0.000 2.255 575 V HA -0.293 3.829 4.120 0.003 0.000 0.247 575 V C 2.281 178.367 176.094 -0.013 0.000 1.051 575 V CA 2.356 64.653 62.300 -0.004 0.000 1.018 575 V CB -0.939 30.882 31.823 -0.003 0.000 0.641 575 V HN 0.445 nan 8.190 nan 0.000 0.445 576 T N 0.272 114.822 114.554 -0.006 0.000 2.635 576 T HA -0.242 4.110 4.350 0.003 0.000 0.267 576 T C 1.914 176.600 174.700 -0.023 0.000 1.040 576 T CA 1.966 64.060 62.100 -0.010 0.000 1.156 576 T CB -0.378 68.491 68.868 0.002 0.000 0.863 576 T HN 0.314 nan 8.240 nan 0.000 0.430 577 L N 0.391 121.604 121.223 -0.016 0.000 2.056 577 L HA -0.130 4.211 4.340 0.003 0.000 0.207 577 L C 2.557 179.370 176.870 -0.095 0.000 1.078 577 L CA 1.600 56.416 54.840 -0.039 0.000 0.749 577 L CB -0.301 41.760 42.059 0.004 0.000 0.901 577 L HN 0.291 nan 8.230 nan 0.000 0.433 578 K N -0.114 120.243 120.400 -0.071 0.000 1.988 578 K HA -0.233 4.089 4.320 0.003 0.000 0.221 578 K C 2.168 178.695 176.600 -0.122 0.000 1.053 578 K CA 2.308 58.539 56.287 -0.094 0.000 0.959 578 K CB -0.445 32.023 32.500 -0.052 0.000 0.728 578 K HN 0.464 nan 8.250 nan 0.000 0.447 579 S N 1.374 117.025 115.700 -0.081 0.000 2.353 579 S HA -0.205 4.267 4.470 0.003 0.000 0.222 579 S C 1.919 176.463 174.600 -0.092 0.000 1.035 579 S CA 1.065 59.221 58.200 -0.073 0.000 1.025 579 S CB -0.499 62.675 63.200 -0.044 0.000 0.902 579 S HN 0.183 nan 8.310 nan 0.000 0.440 580 E N 1.424 121.572 120.200 -0.086 0.000 2.136 580 E HA -0.174 4.178 4.350 0.003 0.000 0.208 580 E C 2.006 178.520 176.600 -0.143 0.000 1.035 580 E CA 1.599 57.947 56.400 -0.086 0.000 0.838 580 E CB -0.529 29.131 29.700 -0.067 0.000 0.748 580 E HN 0.663 nan 8.360 nan 0.000 0.459 581 I N 0.286 120.698 120.570 -0.263 0.000 2.110 581 I HA -0.272 3.900 4.170 0.003 0.000 0.236 581 I C 2.561 178.512 176.117 -0.277 0.000 1.068 581 I CA 0.830 61.853 61.300 -0.460 0.000 1.333 581 I CB -0.393 37.076 38.000 -0.884 0.000 1.054 581 I HN 0.056 nan 8.210 nan 0.000 0.402 582 I N 1.096 121.536 120.570 -0.216 0.000 2.113 582 I HA -0.340 3.832 4.170 0.003 0.000 0.242 582 I C 2.266 178.354 176.117 -0.048 0.000 1.064 582 I CA 2.001 63.237 61.300 -0.106 0.000 1.320 582 I CB -0.566 37.385 38.000 -0.082 0.000 1.028 582 I HN 0.326 nan 8.210 nan 0.000 0.406 583 S N 0.233 115.904 115.700 -0.048 0.000 2.981 583 S HA 0.021 4.493 4.470 0.003 0.000 0.235 583 S C 0.988 175.589 174.600 0.002 0.000 0.983 583 S CA 0.376 58.567 58.200 -0.016 0.000 1.051 583 S CB -0.015 63.174 63.200 -0.019 0.000 0.814 583 S HN 0.473 nan 8.310 nan 0.000 0.518 584 L N -0.872 120.357 121.223 0.010 0.000 2.718 584 L HA 0.485 4.826 4.340 0.003 0.000 0.247 584 L C 0.227 177.161 176.870 0.106 0.000 1.028 584 L CA 0.382 55.250 54.840 0.046 0.000 1.031 584 L CB -0.004 42.073 42.059 0.030 0.000 1.910 584 L HN 0.142 nan 8.230 nan 0.000 0.526 590 E N 1.310 121.643 120.200 0.222 0.000 2.086 590 E HA -0.262 4.090 4.350 0.003 0.000 0.200 590 E C 1.772 178.432 176.600 0.100 0.000 1.012 590 E CA 1.904 58.403 56.400 0.166 0.000 0.812 590 E CB -0.161 29.611 29.700 0.120 0.000 0.743 590 E HN 0.412 nan 8.360 nan 0.000 0.453 591 R N 0.093 120.626 120.500 0.055 0.000 2.148 591 R HA -0.201 4.141 4.340 0.003 0.000 0.230 591 R C 2.319 178.571 176.300 -0.080 0.000 1.120 591 R CA 1.899 57.997 56.100 -0.002 0.000 0.902 591 R CB -0.833 29.468 30.300 0.001 0.000 0.839 591 R HN 0.170 nan 8.270 nan 0.000 0.431 592 F N 0.834 120.612 119.950 -0.288 0.000 2.115 592 F HA -0.339 4.190 4.527 0.002 0.000 0.300 592 F C 2.232 177.802 175.800 -0.383 0.000 1.092 592 F CA 1.704 59.421 58.000 -0.472 0.000 1.245 592 F CB -0.547 38.143 39.000 -0.517 0.000 0.995 592 F HN 0.111 nan 8.300 nan 0.000 0.481 593 Y N 1.245 121.342 120.300 -0.338 0.000 2.073 593 Y HA -0.328 4.224 4.550 0.003 0.000 0.257 593 Y C 2.998 178.809 175.900 -0.150 0.000 1.093 593 Y CA 2.606 60.550 58.100 -0.260 0.000 1.076 593 Y CB -1.252 37.073 38.460 -0.225 0.000 0.984 593 Y HN 0.153 nan 8.280 nan 0.000 0.478 594 S N 0.666 116.346 115.700 -0.033 0.000 2.402 594 S HA -0.310 4.162 4.470 0.003 0.000 0.233 594 S C 2.139 176.645 174.600 -0.156 0.000 1.030 594 S CA 1.483 59.624 58.200 -0.098 0.000 1.003 594 S CB -0.785 62.470 63.200 0.091 0.000 0.813 594 S HN 0.599 nan 8.310 nan 0.000 0.477 595 R N 0.860 121.249 120.500 -0.184 0.000 2.107 595 R HA -0.038 4.304 4.340 0.003 0.000 0.223 595 R C 1.541 177.816 176.300 -0.042 0.000 1.138 595 R CA 1.815 57.820 56.100 -0.158 0.000 0.900 595 R CB -0.567 29.537 30.300 -0.327 0.000 0.814 595 R HN 0.612 nan 8.270 nan 0.000 0.437 596 Y N 0.827 120.865 120.300 -0.436 0.000 2.471 596 Y HA -0.018 4.533 4.550 0.003 0.000 0.321 596 Y C 1.965 177.694 175.900 -0.284 0.000 1.195 596 Y CA -0.454 57.404 58.100 -0.403 0.000 1.272 596 Y CB 0.122 38.163 38.460 -0.700 0.000 1.097 596 Y HN 0.339 nan 8.280 nan 0.000 0.507 597 K N 0.931 121.227 120.400 -0.174 0.000 1.991 597 K HA -0.148 4.174 4.320 0.003 0.000 0.207 597 K C 0.931 177.468 176.600 -0.105 0.000 1.045 597 K CA 1.430 57.548 56.287 -0.282 0.000 0.937 597 K CB -0.012 32.182 32.500 -0.510 0.000 0.720 597 K HN 0.155 nan 8.250 nan 0.000 0.438 598 D N 0.852 121.213 120.400 -0.064 0.000 2.346 598 D HA 0.029 4.671 4.640 0.003 0.000 0.248 598 D C 0.340 176.653 176.300 0.023 0.000 1.173 598 D CA 0.297 54.289 54.000 -0.012 0.000 0.878 598 D CB 0.404 41.191 40.800 -0.020 0.000 0.919 598 D HN 0.151 nan 8.370 nan 0.000 0.513 599 S N -0.310 115.436 115.700 0.077 0.000 2.575 599 S HA 0.111 4.583 4.470 0.003 0.000 0.215 599 S C 0.084 174.824 174.600 0.232 0.000 0.966 599 S CA -0.194 58.067 58.200 0.102 0.000 0.911 599 S CB 0.454 63.694 63.200 0.067 0.000 0.780 599 S HN 0.090 nan 8.310 nan 0.000 0.514 600 F N 1.419 121.321 119.950 -0.081 0.000 2.579 600 F HA 0.413 4.942 4.527 0.003 0.000 0.325 600 F C 0.857 176.644 175.800 -0.022 0.000 1.162 600 F CA -1.522 56.438 58.000 -0.066 0.000 0.946 600 F CB 1.402 40.347 39.000 -0.093 0.000 1.211 600 F HN -0.243 nan 8.300 nan 0.000 0.447 601 K N 0.951 121.375 120.400 0.040 0.000 2.113 601 K HA -0.129 4.192 4.320 0.003 0.000 0.208 601 K C 0.100 176.755 176.600 0.092 0.000 1.047 601 K CA 1.070 57.381 56.287 0.039 0.000 0.928 601 K CB -0.109 32.387 32.500 -0.007 0.000 0.716 601 K HN 0.431 nan 8.250 nan 0.000 0.446 602 N N 2.474 121.280 118.700 0.176 0.000 2.400 602 N HA 0.028 4.770 4.740 0.003 0.000 0.267 602 N C -1.893 173.713 175.510 0.159 0.000 1.208 602 N CA -0.658 52.497 53.050 0.175 0.000 0.951 602 N CB 0.689 39.328 38.487 0.255 0.000 1.227 602 N HN 0.097 nan 8.380 nan 0.000 0.488 603 P HA -0.124 nan 4.420 nan 0.000 0.207 603 P C 0.574 177.886 177.300 0.020 0.000 1.072 603 P CA 0.878 64.003 63.100 0.042 0.000 0.798 603 P CB 0.224 31.943 31.700 0.033 0.000 0.570 604 R N 0.264 120.773 120.500 0.016 0.000 2.386 604 R HA 0.098 4.440 4.340 0.003 0.000 0.216 604 R C 1.421 177.698 176.300 -0.037 0.000 1.119 604 R CA 0.388 56.489 56.100 0.001 0.000 1.158 604 R CB -1.001 29.314 30.300 0.025 0.000 1.057 604 R HN 0.436 nan 8.270 nan 0.000 0.489 605 K N -0.338 120.033 120.400 -0.048 0.000 2.276 605 K HA 0.093 4.415 4.320 0.003 0.000 0.198 605 K C 1.232 177.710 176.600 -0.204 0.000 1.052 605 K CA 0.335 56.551 56.287 -0.119 0.000 0.984 605 K CB 0.248 32.670 32.500 -0.131 0.000 0.836 605 K HN 0.256 nan 8.250 nan 0.000 0.490 606 H N -0.391 118.624 119.070 -0.092 0.000 2.595 606 H HA 0.200 4.758 4.556 0.005 0.000 0.265 606 H C -0.315 174.822 175.328 -0.319 0.000 0.953 606 H CA 0.618 56.571 56.048 -0.158 0.000 1.197 606 H CB 0.697 30.350 29.762 -0.182 0.000 1.438 606 H HN -0.015 nan 8.280 nan 0.000 0.531 607 I N 1.237 121.659 120.570 -0.247 0.000 2.531 607 I HA 0.066 4.238 4.170 0.003 0.000 0.283 607 I C 0.989 177.017 176.117 -0.147 0.000 1.083 607 I CA -0.523 60.553 61.300 -0.373 0.000 1.071 607 I CB 1.934 39.476 38.000 -0.764 0.000 1.210 607 I HN -0.096 nan 8.210 nan 0.000 0.450 608 K N 4.200 124.501 120.400 -0.165 0.000 2.116 608 K HA 0.069 4.391 4.320 0.003 0.000 0.203 608 K C 0.022 176.633 176.600 0.018 0.000 1.052 608 K CA 0.808 57.023 56.287 -0.120 0.000 0.952 608 K CB -0.053 32.303 32.500 -0.240 0.000 0.729 608 K HN 0.432 nan 8.250 nan 0.000 0.446 609 Y N 3.027 123.331 120.300 0.006 0.000 2.584 609 Y HA 0.061 4.612 4.550 0.001 0.000 0.351 609 Y C -0.107 175.748 175.900 -0.074 0.000 1.030 609 Y CA -0.893 57.165 58.100 -0.069 0.000 1.332 609 Y CB 0.638 39.009 38.460 -0.148 0.000 1.148 609 Y HN -0.005 nan 8.280 nan 0.000 0.528 610 T N 6.703 121.262 114.554 0.007 0.000 2.806 610 T HA 0.057 4.409 4.350 0.003 0.000 0.290 610 T C -1.265 173.212 174.700 -0.372 0.000 0.966 610 T CA -1.542 60.404 62.100 -0.257 0.000 1.060 610 T CB 1.310 70.098 68.868 -0.133 0.000 0.927 610 T HN 0.484 nan 8.240 nan 0.000 0.485 611 P HA -0.235 nan 4.420 nan 0.000 0.218 611 P C 0.883 178.044 177.300 -0.231 0.000 1.154 611 P CA 1.494 64.424 63.100 -0.283 0.000 0.872 611 P CB 0.296 31.886 31.700 -0.184 0.000 0.790 612 D N 0.218 120.499 120.400 -0.198 0.000 2.097 612 D HA -0.152 4.490 4.640 0.003 0.000 0.195 612 D C 2.056 178.284 176.300 -0.120 0.000 0.989 612 D CA 1.134 55.062 54.000 -0.120 0.000 0.827 612 D CB -0.406 40.345 40.800 -0.081 0.000 0.966 612 D HN 0.387 nan 8.370 nan 0.000 0.456 613 E N 0.831 120.951 120.200 -0.133 0.000 2.038 613 E HA -0.147 4.205 4.350 0.003 0.000 0.195 613 E C 2.537 179.032 176.600 -0.175 0.000 1.000 613 E CA 0.507 56.840 56.400 -0.111 0.000 0.803 613 E CB -0.225 29.435 29.700 -0.066 0.000 0.750 613 E HN 0.213 nan 8.360 nan 0.000 0.448 614 L N 0.849 121.877 121.223 -0.325 0.000 2.021 614 L HA -0.274 4.068 4.340 0.003 0.000 0.215 614 L C 2.661 179.419 176.870 -0.187 0.000 1.074 614 L CA 1.610 56.182 54.840 -0.446 0.000 0.760 614 L CB -0.875 40.730 42.059 -0.758 0.000 0.889 614 L HN 0.225 nan 8.230 nan 0.000 0.433 615 T N -1.261 113.202 114.554 -0.152 0.000 2.737 615 T HA -0.211 4.141 4.350 0.003 0.000 0.269 615 T C 1.813 176.489 174.700 -0.040 0.000 1.040 615 T CA 1.950 64.006 62.100 -0.074 0.000 1.142 615 T CB -0.311 68.518 68.868 -0.065 0.000 0.861 615 T HN 0.436 nan 8.240 nan 0.000 0.456 616 T N 1.698 116.225 114.554 -0.044 0.000 2.770 616 T HA -0.041 4.310 4.350 0.003 0.000 0.263 616 T C 2.248 176.950 174.700 0.003 0.000 1.039 616 T CA 0.959 63.048 62.100 -0.019 0.000 1.142 616 T CB -0.572 68.285 68.868 -0.019 0.000 0.868 616 T HN 0.191 nan 8.240 nan 0.000 0.435 617 V N 2.104 122.024 119.914 0.010 0.000 2.278 617 V HA -0.197 3.925 4.120 0.003 0.000 0.251 617 V C 2.508 178.658 176.094 0.092 0.000 1.062 617 V CA 1.665 64.004 62.300 0.065 0.000 1.038 617 V CB -0.908 30.990 31.823 0.125 0.000 0.646 617 V HN 0.441 nan 8.190 nan 0.000 0.447 618 L N 0.091 121.379 121.223 0.108 0.000 2.201 618 L HA -0.119 4.223 4.340 0.003 0.000 0.212 618 L C 2.286 179.159 176.870 0.004 0.000 1.105 618 L CA 1.176 56.056 54.840 0.065 0.000 0.775 618 L CB -0.633 41.452 42.059 0.043 0.000 0.913 618 L HN 0.418 nan 8.230 nan 0.000 0.440 619 N N -0.100 118.602 118.700 0.004 0.000 2.457 619 N HA -0.110 4.632 4.740 0.003 0.000 0.180 619 N C 1.495 177.007 175.510 0.003 0.000 1.050 619 N CA 0.697 53.744 53.050 -0.005 0.000 0.906 619 N CB 0.123 38.606 38.487 -0.007 0.000 0.968 619 N HN 0.524 nan 8.380 nan 0.000 0.445 620 Q N 0.106 119.914 119.800 0.014 0.000 2.444 620 Q HA 0.143 4.484 4.340 0.003 0.000 0.206 620 Q C 0.764 176.774 176.000 0.017 0.000 0.948 620 Q CA 0.144 55.957 55.803 0.016 0.000 0.946 620 Q CB 0.248 28.999 28.738 0.022 0.000 1.027 620 Q HN 0.301 nan 8.270 nan 0.000 0.513 621 L N 1.178 122.410 121.223 0.016 0.000 2.855 621 L HA 0.023 4.365 4.340 0.003 0.000 0.245 621 L C 1.316 178.196 176.870 0.017 0.000 1.276 621 L CA -0.120 54.732 54.840 0.021 0.000 1.118 621 L CB 0.020 42.089 42.059 0.016 0.000 1.444 621 L HN 0.078 nan 8.230 nan 0.000 0.440 622 V N -0.182 119.741 119.914 0.015 0.000 3.573 622 V HA 0.029 4.151 4.120 0.003 0.000 0.270 622 V C 1.617 177.726 176.094 0.025 0.000 1.221 622 V CA 0.269 62.579 62.300 0.017 0.000 1.163 622 V CB -0.378 31.452 31.823 0.012 0.000 0.847 622 V HN 0.473 nan 8.190 nan 0.000 0.468 623 R N 0.000 120.516 120.500 0.027 0.000 2.786 623 R HA 0.000 4.342 4.340 0.003 0.000 0.208 623 R CA 0.000 56.116 56.100 0.027 0.000 0.921 623 R CB 0.000 30.308 30.300 0.014 0.000 0.687 623 R HN 0.000 nan 8.270 nan 0.000 0.535